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FDBD00001
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SMALL
USER_CHARGES
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288 H132 12.0982 3.1263 1.8680 H 1 UNK 0.0232
289 H133 12.5636 4.7827 2.1722 H 1 UNK 0.0232
@<TRIPOS>BOND
1 1 2 2
2 2 3 1
3 2 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 1
9 8 28 1
10 9 10 am
11 10 11 2
12 10 12 1
13 12 13 1
14 12 16 1
15 13 14 1
16 14 15 1
17 15 16 1
18 16 17 am
19 17 18 2
20 17 19 1
21 19 20 1
22 19 21 1
23 21 22 1
24 22 23 ar
25 22 27 ar
26 23 24 ar
27 24 25 ar
28 25 26 ar
29 26 27 ar
30 28 29 2
31 28 30 am
32 30 31 1
33 30 34 1
34 31 32 1
35 32 33 1
36 33 34 1
37 34 35 1
38 35 36 2
39 35 37 am
40 37 38 1
41 38 39 1
42 39 40 2
43 39 41 am
44 41 42 1
45 42 43 1
46 43 44 2
47 43 45 am
48 45 46 1
49 46 47 1
50 47 48 2
51 47 49 am
52 49 50 1
53 50 51 1
54 51 52 2
55 51 53 am
56 53 54 1
57 54 55 1
58 54 59 1
59 55 56 1
60 56 57 am
61 56 58 2
62 59 60 2
63 59 61 am
64 61 62 1
65 62 63 1
66 63 64 2
67 63 65 am
68 65 66 1
69 66 67 1
70 66 71 1
71 67 68 1
72 68 69 ar
73 68 70 ar
74 71 72 2
75 71 73 am
76 73 74 1
77 74 75 1
78 74 82 1
79 75 76 1
80 76 77 ar
81 76 81 ar
82 77 78 ar
83 78 79 ar
84 79 80 ar
85 80 81 ar
86 82 83 2
87 82 84 am
88 84 85 1
89 85 86 1
90 85 91 1
91 86 87 1
92 87 88 1
93 88 89 ar
94 88 90 ar
95 91 92 2
96 91 93 am
97 93 94 1
98 94 95 1
99 94 100 1
100 95 96 1
101 96 97 1
102 97 98 ar
103 97 99 ar
104 100 101 2
105 100 102 am
106 102 103 1
107 103 104 1
108 103 108 1
109 104 105 1
110 104 106 1
111 106 107 1
112 108 109 2
113 108 110 am
114 110 111 1
115 110 114 1
116 111 112 1
117 112 113 1
118 113 114 1
119 114 115 1
120 115 116 2
121 115 117 am
122 117 118 1
123 118 119 1
124 118 124 1
125 119 120 1
126 120 121 1
127 121 122 ar
128 121 123 ar
129 124 125 2
130 124 126 am
131 126 127 1
132 127 128 1
133 127 133 1
134 128 129 1
135 129 130 1
136 130 131 ar
137 130 132 ar
138 133 134 2
139 133 135 am
140 135 136 1
141 136 137 1
142 136 145 1
143 137 138 1
144 138 139 ar
145 138 144 ar
146 139 140 ar
147 140 141 ar
148 141 142 1
149 141 143 ar
150 143 144 ar
151 145 146 2
152 145 147 am
153 147 148 1
154 148 149 1
155 148 153 1
156 149 150 1
157 150 151 1
158 150 152 1
159 153 154 ar
160 153 155 ar
161 1 156 1
162 1 157 1
163 3 158 1
164 3 159 1
165 4 160 1
166 5 161 1
167 5 162 1
168 6 163 1
169 6 164 1
170 7 165 1
171 7 166 1
172 8 167 1
173 9 168 1
174 12 169 1
175 13 170 1
176 13 171 1
177 14 172 1
178 14 173 1
179 15 174 1
180 15 175 1
181 19 176 1
182 20 177 1
183 20 178 1
184 20 179 1
185 21 180 1
186 21 181 1
187 23 182 1
188 24 183 1
189 25 184 1
190 26 185 1
191 27 186 1
192 31 187 1
193 31 188 1
194 32 189 1
195 32 190 1
196 33 191 1
197 33 192 1
198 34 193 1
199 37 194 1
200 38 195 1
201 38 196 1
202 41 197 1
203 42 198 1
204 42 199 1
205 45 200 1
206 46 201 1
207 46 202 1
208 49 203 1
209 50 204 1
210 50 205 1
211 53 206 1
212 54 207 1
213 55 208 1
214 55 209 1
215 57 210 1
216 57 211 1
217 61 212 1
218 62 213 1
219 62 214 1
220 65 215 1
221 66 216 1
222 67 217 1
223 67 218 1
224 73 219 1
225 74 220 1
226 75 221 1
227 75 222 1
228 77 223 1
229 78 224 1
230 79 225 1
231 80 226 1
232 81 227 1
233 84 228 1
234 85 229 1
235 86 230 1
236 86 231 1
237 87 232 1
238 87 233 1
239 93 234 1
240 94 235 1
241 95 236 1
242 95 237 1
243 96 238 1
244 96 239 1
245 102 240 1
246 103 241 1
247 104 242 1
248 105 243 1
249 105 244 1
250 105 245 1
251 106 246 1
252 106 247 1
253 107 248 1
254 107 249 1
255 107 250 1
256 111 251 1
257 111 252 1
258 112 253 1
259 112 254 1
260 113 255 1
261 113 256 1
262 114 257 1
263 117 258 1
264 118 259 1
265 119 260 1
266 119 261 1
267 120 262 1
268 120 263 1
269 126 264 1
270 127 265 1
271 128 266 1
272 128 267 1
273 129 268 1
274 129 269 1
275 135 270 1
276 136 271 1
277 137 272 1
278 137 273 1
279 139 274 1
280 140 275 1
281 142 276 1
282 143 277 1
283 144 278 1
284 147 279 1
285 148 280 1
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287 149 282 1
288 150 283 1
289 151 284 1
290 151 285 1
291 151 286 1
292 152 287 1
293 152 288 1
294 152 289 1
@<TRIPOS>MOLECULE
FDBD00002
175 180 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 15.1205 -6.6677 1.8576 O.2 1 UNK -0.2735
2 O1 16.2833 -4.7181 -0.2534 O.2 1 UNK -0.2722
3 O2 10.2953 -6.0632 0.9770 O.2 1 UNK -0.2738
4 O3 12.9014 0.8038 0.2692 O.3 1 UNK -0.3719
5 O4 9.5579 -1.9286 -1.3024 O.2 1 UNK -0.2737
6 O5 21.0087 -5.2485 -0.9712 O.2 1 UNK -0.2515
7 O6 10.4935 1.4402 1.8242 O.2 1 UNK -0.2738
8 O7 2.1316 9.8564 -2.1174 O.2 1 UNK -0.2738
9 O8 0.9627 14.0322 -1.6733 O.2 1 UNK -0.2758
10 O9 0.2645 6.0481 -0.2261 O.2 1 UNK -0.2738
11 O10 2.8916 2.1260 -1.3479 O.2 1 UNK -0.2738
12 O11 6.6706 3.9411 0.6769 O.2 1 UNK -0.2737
13 O12 3.9369 0.1771 0.4902 O.3 1 UNK -0.3927
14 O13 15.2437 3.4713 -0.7684 O.3 1 UNK -0.5068
15 N 14.9806 -7.0535 -0.3628 N.am 1 UNK -0.2883
16 N1 12.4079 -5.7611 0.2060 N.am 1 UNK -0.3025
17 N2 18.3304 -5.5895 -0.6402 N.am 1 UNK -0.2317
18 N3 11.0650 -3.0879 -0.0737 N.am 1 UNK -0.3024
19 N4 19.0116 -4.3091 -0.6027 N.am 1 UNK -0.2183
20 N5 14.5461 -10.0925 0.8445 N.pl3 1 UNK -0.1138
21 N6 10.0532 0.4172 -0.1521 N.am 1 UNK -0.3005
22 N7 0.4396 11.8723 -2.1723 N.am 1 UNK -0.3040
23 N8 0.9214 8.5811 -0.6907 N.am 1 UNK -0.3021
24 N9 20.9271 -3.0312 -0.7395 N.am 1 UNK -0.3122
25 N10 7.6983 2.0080 0.0941 N.am 1 UNK -0.3021
26 N11 2.3829 5.2473 -0.2952 N.am 1 UNK -0.3022
27 N12 4.1969 3.0639 0.2520 N.am 1 UNK -0.3006
28 N13 16.5128 -9.2190 1.5394 N.pl3 1 UNK -0.2893
29 N14 16.3756 -10.2825 -0.4335 N.pl3 1 UNK -0.2893
30 N15 1.3735 0.1413 2.4215 N.4 1 UNK -0.3604
31 N16 2.6381 10.5051 1.0112 N.4 1 UNK -0.3481
32 N17 4.4395 11.2563 0.1145 N.3 1 UNK -0.2440
33 C 16.4192 -7.0685 -0.5325 C.3 1 UNK 0.1037
34 C1 16.5702 -7.6046 -1.9698 C.3 1 UNK -0.0243
35 C2 15.1676 -7.6145 -2.6177 C.3 1 UNK -0.0350
36 C3 14.1402 -7.2716 -1.5215 C.3 1 UNK 0.0156
37 C4 14.4412 -6.8495 0.8604 C.2 1 UNK 0.2365
38 C5 12.9454 -6.8418 1.0133 C.3 1 UNK 0.0997
39 C6 16.9998 -5.6837 -0.4623 C.2 1 UNK 0.2496
40 C7 12.3553 -8.2006 0.5811 C.3 1 UNK -0.0230
41 C8 12.4196 -9.2232 1.7335 C.3 1 UNK -0.0165
42 C9 10.6129 -4.3566 -0.6145 C.3 1 UNK 0.0997
43 C10 11.0931 -5.4729 0.2668 C.2 1 UNK 0.2340
44 C11 11.1214 -4.5298 -2.0606 C.3 1 UNK -0.0236
45 C12 10.3576 -5.6591 -2.7797 C.3 1 UNK -0.0446
46 C13 13.8733 -9.6316 2.0461 C.3 1 UNK 0.1048
47 C14 10.6228 -5.5675 -4.2940 C.3 1 UNK -0.0626
48 C15 10.8319 -7.0328 -2.2680 C.3 1 UNK -0.0626
49 C16 10.4637 -1.9544 -0.4839 C.2 1 UNK 0.2362
50 C17 10.9604 -0.6784 0.1350 C.3 1 UNK 0.1229
51 C18 12.3586 -0.3350 -0.4141 C.3 1 UNK 0.0752
52 C19 20.3445 -4.2429 -0.7797 C.2 1 UNK 0.3134
53 C20 -0.0093 10.6599 -1.5175 C.3 1 UNK 0.0998
54 C21 13.6427 0.4213 1.4386 C.3 1 UNK 0.0613
55 C22 9.0195 2.5475 0.3575 C.3 1 UNK 0.1034
56 C23 9.9239 1.4130 0.7455 C.2 1 UNK 0.2343
57 C24 15.8058 -9.8627 0.6566 C.cat 1 UNK 0.3765
58 C25 -0.3199 11.1247 -0.0773 C.3 1 UNK -0.0177
59 C26 2.0035 7.6231 -0.5371 C.3 1 UNK 0.1048
60 C27 1.9401 3.8797 -0.0964 C.3 1 UNK 0.1034
61 C28 0.2086 12.5674 0.0604 C.3 1 UNK 0.0261
62 C29 9.5414 3.2734 -0.9019 C.3 1 UNK -0.0007
63 C30 1.5219 3.6749 1.3743 C.3 1 UNK 0.0013
64 C31 1.1128 9.6610 -1.4735 C.2 1 UNK 0.2340
65 C32 0.5827 12.9200 -1.3468 C.2 1 UNK 0.2137
66 C33 2.8776 8.0022 0.6756 C.3 1 UNK 0.0160
67 C34 5.2890 2.1426 -0.0081 C.3 1 UNK 0.1226
68 C35 1.4661 6.2342 -0.3383 C.2 1 UNK 0.2343
69 C36 12.7578 -0.3137 2.4652 C.3 1 UNK -0.0363
70 C37 14.8321 -0.4792 1.0509 C.3 1 UNK -0.0363
71 C38 14.1915 1.7005 2.0964 C.3 1 UNK -0.0363
72 C39 1.2326 2.2002 1.6373 C.3 1 UNK -0.0201
73 C40 3.0571 2.9428 -0.4562 C.2 1 UNK 0.2343
74 C41 6.6153 2.7853 0.2872 C.2 1 UNK 0.2362
75 C42 11.0644 3.3779 -0.8887 C.3 1 UNK -0.0449
76 C43 0.2078 1.4495 1.0689 C.3 1 UNK 0.0029
77 C44 3.3383 9.4510 0.5594 C.3 1 UNK 0.0375
78 C45 1.9546 1.3588 2.4887 C.3 1 UNK 0.0060
79 C46 0.3236 0.1640 1.5798 C.3 1 UNK 0.0467
80 C47 5.1154 0.8904 0.8738 C.3 1 UNK 0.0711
81 C48 -0.7924 1.7969 0.1604 C.3 1 UNK -0.0523
82 C49 11.7164 4.0675 0.1361 C.3 1 UNK -0.0551
83 C50 11.8051 2.7707 -1.9065 C.3 1 UNK -0.0551
84 C51 -0.5591 -0.8504 1.2087 C.3 1 UNK -0.0378
85 C52 4.5171 9.9172 -0.0192 C.3 1 UNK 0.0485
86 C53 -1.6775 0.7820 -0.2212 C.3 1 UNK -0.0611
87 C54 -1.5632 -0.5169 0.2926 C.3 1 UNK -0.0598
88 C55 13.1128 4.0990 0.1749 C.3 1 UNK -0.0199
89 C56 13.2012 2.8126 -1.8735 C.3 1 UNK -0.0199
90 C57 3.3061 11.6402 0.7358 C.3 1 UNK 0.0935
91 C58 13.8548 3.4612 -0.8228 C.3 1 UNK 0.1169
92 H 3.8374 -0.6082 1.0509 H 1 UNK 0.2095
93 H1 15.6818 3.9064 -0.0636 H 1 UNK 0.2921
94 H2 13.0014 -5.2414 -0.3830 H 1 UNK 0.1495
95 H3 18.8535 -6.4082 -0.7994 H 1 UNK 0.1729
96 H4 11.7988 -3.0562 0.5819 H 1 UNK 0.1495
97 H5 18.4966 -3.4846 -0.4471 H 1 UNK 0.1744
98 H6 9.5392 0.4324 -0.9916 H 1 UNK 0.1496
99 H7 0.6234 11.9226 -3.1382 H 1 UNK 0.1494
100 H8 0.0623 8.4432 -0.2301 H 1 UNK 0.1495
101 H9 21.9000 -2.9484 -0.8653 H 1 UNK 0.1465
102 H10 20.3806 -2.2271 -0.5843 H 1 UNK 0.1465
103 H11 7.5944 1.0818 -0.2230 H 1 UNK 0.1495
104 H12 3.3406 5.4515 -0.3973 H 1 UNK 0.1495
105 H13 4.2881 3.7665 0.9356 H 1 UNK 0.1496
106 H14 16.0905 -8.8969 2.3684 H 1 UNK 0.2546
107 H15 17.4699 -9.0541 1.3783 H 1 UNK 0.2546
108 H16 15.8494 -10.7704 -1.1075 H 1 UNK 0.2546
109 H17 17.3334 -10.1126 -0.5852 H 1 UNK 0.2546
110 H18 1.6760 -0.6525 2.9191 H 1 UNK 0.1653
111 H19 1.7699 10.4547 1.4727 H 1 UNK 0.1665
112 H20 16.9182 -7.6410 0.2212 H 1 UNK 0.0597
113 H21 16.9687 -8.5974 -1.9484 H 1 UNK 0.0288
114 H22 17.2382 -6.9861 -2.5321 H 1 UNK 0.0288
115 H23 14.9598 -8.5835 -3.0211 H 1 UNK 0.0281
116 H24 15.1181 -6.9004 -3.4130 H 1 UNK 0.0281
117 H25 13.5885 -6.3894 -1.7708 H 1 UNK 0.0465
118 H26 13.4014 -8.0318 -1.3760 H 1 UNK 0.0465
119 H27 12.6806 -6.6872 2.0384 H 1 UNK 0.0594
120 H28 12.9137 -8.5757 -0.2510 H 1 UNK 0.0289
121 H29 11.3302 -8.0563 0.3105 H 1 UNK 0.0289
122 H30 11.8655 -10.0954 1.4557 H 1 UNK 0.0298
123 H31 12.0027 -8.7697 2.6084 H 1 UNK 0.0298
124 H32 9.5434 -4.3769 -0.6393 H 1 UNK 0.0594
125 H33 12.1638 -4.7701 -2.0391 H 1 UNK 0.0290
126 H34 10.9600 -3.6152 -2.5920 H 1 UNK 0.0290
127 H35 9.3115 -5.5525 -2.5817 H 1 UNK 0.0296
128 H36 14.3984 -8.7870 2.4408 H 1 UNK 0.0693
129 H37 13.8611 -10.4279 2.7607 H 1 UNK 0.0693
130 H38 11.6710 -5.6754 -4.4797 H 1 UNK 0.0232
131 H39 10.2922 -4.6168 -4.6571 H 1 UNK 0.0232
132 H40 10.0894 -6.3466 -4.7973 H 1 UNK 0.0232
133 H41 11.8779 -7.1445 -2.4636 H 1 UNK 0.0232
134 H42 10.2904 -7.8069 -2.7704 H 1 UNK 0.0232
135 H43 10.6568 -7.1009 -1.2146 H 1 UNK 0.0232
136 H44 11.0134 -0.8195 1.1943 H 1 UNK 0.0618
137 H45 13.0082 -1.1733 -0.2722 H 1 UNK 0.0583
138 H46 12.2744 -0.1056 -1.4558 H 1 UNK 0.0583
139 H47 -0.8396 10.2009 -2.0123 H 1 UNK 0.0595
140 H48 8.9874 3.2584 1.1565 H 1 UNK 0.0598
141 H49 0.1699 10.4860 0.6277 H 1 UNK 0.0292
142 H50 -1.3716 11.0854 0.1160 H 1 UNK 0.0292
143 H51 2.5919 7.6445 -1.4305 H 1 UNK 0.0598
144 H52 1.0960 3.6782 -0.7223 H 1 UNK 0.0598
145 H53 1.0605 12.6057 0.7067 H 1 UNK 0.0359
146 H54 -0.5038 13.2401 0.4904 H 1 UNK 0.0359
147 H55 9.1244 4.2583 -0.9349 H 1 UNK 0.0336
148 H56 9.2483 2.7101 -1.7631 H 1 UNK 0.0336
149 H57 0.6418 4.2494 1.5751 H 1 UNK 0.0337
150 H58 2.3191 3.9944 2.0125 H 1 UNK 0.0337
151 H59 3.7333 7.3607 0.7090 H 1 UNK 0.0351
152 H60 2.3017 7.8894 1.5703 H 1 UNK 0.0351
153 H61 5.2696 1.8702 -1.0427 H 1 UNK 0.0618
154 H62 12.3670 -1.2070 2.0245 H 1 UNK 0.0257
155 H63 11.9491 0.3223 2.7591 H 1 UNK 0.0257
156 H64 13.3432 -0.5665 3.3245 H 1 UNK 0.0257
157 H65 14.4671 -1.3741 0.5916 H 1 UNK 0.0257
158 H66 15.3900 -0.7307 1.9286 H 1 UNK 0.0257
159 H67 15.4649 0.0421 0.3633 H 1 UNK 0.0257
160 H68 13.3771 2.3375 2.3719 H 1 UNK 0.0257
161 H69 14.8268 2.2129 1.4046 H 1 UNK 0.0257
162 H70 14.7520 1.4401 2.9699 H 1 UNK 0.0257
163 H71 2.7745 1.6181 3.0593 H 1 UNK 0.0810
164 H72 5.9677 0.2543 0.7565 H 1 UNK 0.0580
165 H73 5.0239 1.1927 1.8961 H 1 UNK 0.0580
166 H74 -0.8756 2.7557 -0.2122 H 1 UNK 0.0624
167 H75 11.1679 4.5528 0.8632 H 1 UNK 0.0621
168 H76 11.3211 2.2917 -2.6819 H 1 UNK 0.0621
169 H77 -0.4754 -1.8046 1.5927 H 1 UNK 0.0638
170 H78 5.2746 9.3648 -0.4505 H 1 UNK 0.0848
171 H79 -2.4299 0.9945 -0.8949 H 1 UNK 0.0618
172 H80 -2.2325 -1.2416 -0.0105 H 1 UNK 0.0618
173 H81 13.5964 4.5935 0.9408 H 1 UNK 0.0654
174 H82 13.7492 2.3648 -2.6246 H 1 UNK 0.0654
175 H83 3.0119 12.6048 0.9548 H 1 UNK 0.1027
@<TRIPOS>BOND
1 37 1 2
2 39 2 2
3 43 3 2
4 51 4 1
5 4 54 1
6 49 5 2
7 52 6 2
8 56 7 2
9 64 8 2
10 65 9 2
11 68 10 2
12 73 11 2
13 74 12 2
14 80 13 1
15 91 14 1
16 15 33 1
17 15 36 1
18 37 15 am
19 43 16 am
20 17 19 1
21 39 17 am
22 49 18 am
23 19 52 am
24 46 20 1
25 20 57 2
26 56 21 am
27 53 22 1
28 22 65 am
29 23 64 am
30 52 24 am
31 25 74 am
32 26 68 am
33 27 73 am
34 57 28 1
35 57 29 1
36 78 30 1
37 30 79 1
38 77 31 1
39 31 90 1
40 85 32 1
41 32 90 1
42 33 34 1
43 33 39 1
44 35 34 1
45 36 35 1
46 16 38 1
47 38 37 1
48 38 40 1
49 40 41 1
50 41 46 1
51 18 42 1
52 42 43 1
53 42 44 1
54 44 45 1
55 45 47 1
56 45 48 1
57 21 50 1
58 50 49 1
59 50 51 1
60 53 58 1
61 64 53 1
62 54 69 1
63 54 70 1
64 54 71 1
65 55 25 1
66 55 56 1
67 62 55 1
68 58 61 1
69 59 23 1
70 59 66 1
71 68 59 1
72 60 26 1
73 60 63 1
74 73 60 1
75 61 65 1
76 75 62 1
77 63 72 1
78 66 77 1
79 67 27 1
80 74 67 1
81 67 80 1
82 72 76 1
83 72 78 1
84 82 75 1
85 75 83 1
86 76 79 1
87 76 81 1
88 77 85 1
89 79 84 1
90 81 86 1
91 88 82 1
92 83 89 1
93 84 87 1
94 86 87 1
95 88 91 1
96 89 91 1
97 13 92 1
98 14 93 1
99 16 94 1
100 17 95 1
101 18 96 1
102 19 97 1
103 21 98 1
104 22 99 1
105 23 100 1
106 24 101 1
107 24 102 1
108 25 103 1
109 26 104 1
110 27 105 1
111 28 106 1
112 28 107 1
113 29 108 1
114 29 109 1
115 30 110 1
116 31 111 1
117 33 112 1
118 34 113 1
119 34 114 1
120 35 115 1
121 35 116 1
122 36 117 1
123 36 118 1
124 38 119 1
125 40 120 1
126 40 121 1
127 41 122 1
128 41 123 1
129 42 124 1
130 44 125 1
131 44 126 1
132 45 127 1
133 46 128 1
134 46 129 1
135 47 130 1
136 47 131 1
137 47 132 1
138 48 133 1
139 48 134 1
140 48 135 1
141 50 136 1
142 51 137 1
143 51 138 1
144 53 139 1
145 55 140 1
146 58 141 1
147 58 142 1
148 59 143 1
149 60 144 1
150 61 145 1
151 61 146 1
152 62 147 1
153 62 148 1
154 63 149 1
155 63 150 1
156 66 151 1
157 66 152 1
158 67 153 1
159 69 154 1
160 69 155 1
161 69 156 1
162 70 157 1
163 70 158 1
164 70 159 1
165 71 160 1
166 71 161 1
167 71 162 1
168 78 163 1
169 80 164 1
170 80 165 1
171 81 166 1
172 82 167 1
173 83 168 1
174 84 169 1
175 85 170 1
176 86 171 1
177 87 172 1
178 88 173 1
179 89 174 1
180 90 175 1
@<TRIPOS>MOLECULE
FDBD00003
139 142 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N -2.9091 -11.0827 -1.8089 N.am 1 UNK -0.3280
2 C -3.4808 -10.9104 -0.6031 C.2 1 UNK 0.2277
3 C1 -2.5738 -10.6826 0.5724 C.3 1 UNK 0.0879
4 N1 -1.5342 -9.7240 0.2442 N.am 1 UNK -0.3052
5 C2 -0.4242 -10.1548 -0.3880 C.2 1 UNK 0.2337
6 C3 0.6257 -9.1268 -0.6947 C.3 1 UNK 0.0995
7 N2 1.2499 -8.6798 0.5387 N.am 1 UNK -0.3025
8 C4 2.3621 -7.9214 0.4777 C.2 1 UNK 0.2342
9 O 2.9026 -7.5979 -0.5681 O.2 1 UNK -0.2738
10 O1 -4.6891 -10.9329 -0.4377 O.2 1 UNK -0.2743
11 O2 -0.2363 -11.3149 -0.7177 O.2 1 UNK -0.2738
12 C5 0.0121 -7.9560 -1.4908 C.3 1 UNK -0.0231
13 C6 -0.6143 -6.9208 -0.5371 C.3 1 UNK -0.0201
14 C7 -1.8549 -6.3002 -1.2020 C.3 1 UNK 0.0646
15 N3 -3.0426 -6.7910 -0.5267 N.pl3 1 UNK -0.2787
16 C8 2.9273 -7.4708 1.7965 C.3 1 UNK 0.1023
17 C9 1.8883 -6.5693 2.4919 C.3 1 UNK -0.0243
18 N4 4.0281 -6.5494 1.6001 N.am 1 UNK -0.2884
19 C10 2.3439 -5.1049 2.3044 C.3 1 UNK -0.0350
20 C11 3.8037 -5.1342 1.8117 C.3 1 UNK 0.0156
21 C12 5.2419 -7.0083 1.2246 C.2 1 UNK 0.2373
22 C13 6.3538 -6.0101 1.0382 C.3 1 UNK 0.1094
23 N5 7.4829 -6.5755 0.3133 N.am 1 UNK -0.3017
24 C14 8.3058 -7.4565 0.9200 C.2 1 UNK 0.2344
25 C15 9.4499 -7.9891 0.1082 C.3 1 UNK 0.1076
26 N6 10.3881 -6.9252 -0.2029 N.am 1 UNK -0.3020
27 O3 5.4633 -8.1929 1.0299 O.2 1 UNK -0.2735
28 C16 6.7648 -5.4039 2.3957 C.3 1 UNK 0.0309
29 S 7.5407 -3.7853 2.1174 S.3 1 UNK -0.0908
30 S1 9.2121 -4.2512 1.0657 S.3 1 UNK -0.0926
31 O4 8.1707 -7.8382 2.0711 O.2 1 UNK -0.2737
32 C17 8.9157 -8.6589 -1.1733 C.3 1 UNK 0.0506
33 C18 10.0360 -9.2749 -1.9607 C.2 1 UNK 0.2127
34 O5 10.1715 -10.4870 -1.9750 O.2 1 UNK -0.2760
35 N7 10.8494 -8.4414 -2.6337 N.am 1 UNK -0.3293
36 C19 11.7082 -7.1832 -0.1206 C.2 1 UNK 0.2340
37 C20 12.6275 -6.0558 -0.5006 C.3 1 UNK 0.0999
38 O6 12.1617 -8.2618 0.2286 O.2 1 UNK -0.2738
39 C21 14.1102 -6.4782 -0.5486 C.3 1 UNK -0.0177
40 C22 14.7006 -6.5490 0.8730 C.3 1 UNK 0.0259
41 C23 15.6626 -5.4131 1.0676 C.2 1 UNK 0.2106
42 N8 15.1719 -4.1651 0.9653 N.am 1 UNK -0.3293
43 O7 16.8359 -5.6457 1.3079 O.2 1 UNK -0.2760
44 N9 12.4359 -4.9274 0.3920 N.am 1 UNK -0.3025
45 C24 13.7695 -0.9930 0.2382 C.ar 1 UNK -0.0451
46 C25 13.3346 -1.0008 -1.0904 C.ar 1 UNK -0.0585
47 C26 13.1956 -1.9584 1.2764 C.3 1 UNK -0.0007
48 C27 11.8712 -2.6140 0.8331 C.3 1 UNK 0.1034
49 C28 12.0916 -3.7390 -0.1375 C.2 1 UNK 0.2343
50 C29 15.2752 0.8348 -0.2827 C.ar 1 UNK -0.0615
51 C30 14.8103 0.8471 -1.6004 C.ar 1 UNK -0.0617
52 C31 14.7516 -0.0810 0.6340 C.ar 1 UNK -0.0585
53 C32 13.8425 -0.0755 -2.0056 C.ar 1 UNK -0.0615
54 N10 7.6920 -0.7663 0.3129 N.am 1 UNK -0.3037
55 C33 7.4870 -1.8993 -0.3933 C.2 1 UNK 0.2144
56 C34 8.6429 -2.5963 -1.0562 C.3 1 UNK 0.0337
57 C35 8.6793 -4.0882 -0.6668 C.3 1 UNK 0.0122
58 C36 10.0087 -1.0932 1.0908 C.2 1 UNK 0.2343
59 O8 9.9580 -1.2767 2.2961 O.2 1 UNK -0.2738
60 C37 9.0164 -0.1745 0.4317 C.3 1 UNK 0.1033
61 N11 10.9203 -1.6665 0.2826 N.am 1 UNK -0.3022
62 O9 11.9362 -3.5540 -1.3342 O.2 1 UNK -0.2738
63 C38 9.5253 0.3948 -0.9094 C.3 1 UNK -0.0007
64 C39 11.5882 1.3008 0.2744 C.ar 1 UNK -0.0551
65 C40 10.5861 1.4703 -0.6850 C.ar 1 UNK -0.0449
66 C41 12.5525 2.2928 0.4675 C.ar 1 UNK -0.0199
67 C42 12.5216 3.4536 -0.3086 C.ar 1 UNK 0.1169
68 C43 10.5514 2.6375 -1.4521 C.ar 1 UNK -0.0551
69 C44 11.5192 3.6281 -1.2667 C.ar 1 UNK -0.0199
70 O10 6.3733 -2.3848 -0.5056 O.2 1 UNK -0.2758
71 O11 13.4877 4.4354 -0.1270 O.3 1 UNK -0.5068
72 C45 -3.8001 -7.7009 -1.0676 C.cat 1 UNK 0.3410
73 N12 -3.5251 -8.1961 -2.1888 N.pl3 1 UNK -0.2919
74 N13 -4.8611 -8.1016 -0.4323 N.pl3 1 UNK -0.2919
75 H -1.9289 -11.0570 -1.8971 H 1 UNK 0.1450
76 H1 -3.4710 -11.2345 -2.6029 H 1 UNK 0.1450
77 H2 -2.1198 -11.6109 0.8501 H 1 UNK 0.0558
78 H3 -3.1544 -10.2943 1.3830 H 1 UNK 0.0558
79 H4 -1.6382 -8.7738 0.4797 H 1 UNK 0.1492
80 H5 1.3871 -9.5621 -1.3077 H 1 UNK 0.0594
81 H6 0.8644 -8.9283 1.4098 H 1 UNK 0.1495
82 H7 -0.7451 -8.3345 -2.1453 H 1 UNK 0.0289
83 H8 0.7861 -7.4802 -2.0560 H 1 UNK 0.0289
84 H9 0.0995 -6.1523 -0.3254 H 1 UNK 0.0296
85 H10 -0.9000 -7.4015 0.3752 H 1 UNK 0.0296
86 H11 -1.8871 -6.5793 -2.2345 H 1 UNK 0.0655
87 H12 -1.8105 -5.2335 -1.1302 H 1 UNK 0.0655
88 H13 -3.2797 -6.4286 0.3574 H 1 UNK 0.2578
89 H14 3.2052 -8.3532 2.3342 H 1 UNK 0.0597
90 H15 1.8389 -6.8058 3.5343 H 1 UNK 0.0288
91 H16 0.9168 -6.7187 2.0690 H 1 UNK 0.0288
92 H17 2.2829 -4.5811 3.2354 H 1 UNK 0.0281
93 H18 1.7172 -4.6025 1.5974 H 1 UNK 0.0281
94 H19 3.9168 -4.5833 0.9014 H 1 UNK 0.0465
95 H20 4.4960 -4.6874 2.4943 H 1 UNK 0.0465
96 H21 5.9864 -5.2134 0.4257 H 1 UNK 0.0603
97 H22 7.6465 -6.3145 -0.6218 H 1 UNK 0.1495
98 H23 9.9734 -8.7276 0.6788 H 1 UNK 0.0599
99 H24 10.0662 -6.0335 -0.4685 H 1 UNK 0.1495
100 H25 7.4604 -6.0552 2.8824 H 1 UNK 0.0407
101 H26 5.8990 -5.2859 3.0133 H 1 UNK 0.0407
102 H27 8.4269 -7.9224 -1.7763 H 1 UNK 0.0381
103 H28 8.2277 -9.4299 -0.8957 H 1 UNK 0.0381
104 H29 10.7011 -7.4690 -2.5924 H 1 UNK 0.1449
105 H30 11.5930 -8.8037 -3.1676 H 1 UNK 0.1449
106 H31 12.3682 -5.7626 -1.4965 H 1 UNK 0.0595
107 H32 14.6611 -5.7630 -1.1229 H 1 UNK 0.0292
108 H33 14.1785 -7.4464 -0.9990 H 1 UNK 0.0292
109 H34 15.2147 -7.4787 1.0007 H 1 UNK 0.0359
110 H35 13.9120 -6.4782 1.5927 H 1 UNK 0.0359
111 H36 14.2171 -4.0261 0.7698 H 1 UNK 0.1449
112 H37 15.7675 -3.3906 1.0859 H 1 UNK 0.1449
113 H38 12.5552 -5.0292 1.3639 H 1 UNK 0.1495
114 H39 12.6343 -1.6941 -1.3969 H 1 UNK 0.0620
115 H40 13.0202 -1.4175 2.1828 H 1 UNK 0.0336
116 H41 13.9099 -2.7441 1.4078 H 1 UNK 0.0336
117 H42 11.4463 -3.0138 1.7301 H 1 UNK 0.0598
118 H43 16.0049 1.5017 0.0134 H 1 UNK 0.0618
119 H44 15.1811 1.5364 -2.2730 H 1 UNK 0.0618
120 H45 15.0920 -0.0838 1.6082 H 1 UNK 0.0620
121 H46 13.5031 -0.0735 -2.9802 H 1 UNK 0.0618
122 H47 6.9287 -0.3312 0.7571 H 1 UNK 0.1495
123 H48 9.5561 -2.1311 -0.7487 H 1 UNK 0.0367
124 H49 8.5256 -2.5216 -2.1171 H 1 UNK 0.0367
125 H50 7.7027 -4.5103 -0.7807 H 1 UNK 0.0389
126 H51 9.3681 -4.6054 -1.3016 H 1 UNK 0.0389
127 H52 8.9140 0.6611 1.0922 H 1 UNK 0.0598
128 H53 10.9415 -1.4441 -0.6762 H 1 UNK 0.1495
129 H54 8.7018 0.8224 -1.4421 H 1 UNK 0.0336
130 H55 9.9645 -0.4027 -1.4715 H 1 UNK 0.0336
131 H56 11.6158 0.4395 0.8423 H 1 UNK 0.0621
132 H57 13.2864 2.1682 1.1823 H 1 UNK 0.0654
133 H58 9.8093 2.7683 -2.1572 H 1 UNK 0.0621
134 H59 11.4938 4.4880 -1.8368 H 1 UNK 0.0654
135 H60 14.1597 4.3183 0.5154 H 1 UNK 0.2921
136 H61 -2.7232 -7.8974 -2.6756 H 1 UNK 0.2545
137 H62 -4.1115 -8.8829 -2.5808 H 1 UNK 0.2545
138 H63 -5.0827 -7.7179 0.4468 H 1 UNK 0.2545
139 H64 -5.4430 -8.7888 -0.8303 H 1 UNK 0.2545
@<TRIPOS>BOND
1 2 1 am
2 3 2 1
3 2 10 2
4 4 3 1
5 5 4 am
6 5 11 2
7 6 5 1
8 7 6 1
9 6 12 1
10 8 7 am
11 8 9 2
12 12 13 1
13 13 14 1
14 14 15 1
15 15 72 1
16 16 8 1
17 16 17 1
18 18 16 1
19 19 17 1
20 18 20 1
21 21 18 am
22 20 19 1
23 21 27 2
24 22 21 1
25 22 23 1
26 28 22 1
27 23 24 am
28 24 25 1
29 24 31 2
30 25 26 1
31 25 32 1
32 26 36 am
33 29 28 1
34 30 29 1
35 57 30 1
36 32 33 1
37 33 34 2
38 33 35 am
39 36 37 1
40 36 38 2
41 37 39 1
42 37 44 1
43 39 40 1
44 40 41 1
45 41 42 am
46 41 43 2
47 44 49 am
48 45 46 ar
49 47 45 1
50 45 52 ar
51 46 53 ar
52 48 47 1
53 49 48 1
54 48 61 1
55 49 62 2
56 50 51 ar
57 52 50 ar
58 53 51 ar
59 54 55 am
60 60 54 1
61 55 56 1
62 55 70 2
63 56 57 1
64 58 59 2
65 58 60 1
66 58 61 am
67 60 63 1
68 63 65 1
69 65 64 ar
70 64 66 ar
71 65 68 ar
72 66 67 ar
73 67 69 ar
74 67 71 1
75 68 69 ar
76 72 73 2
77 72 74 1
78 1 75 1
79 1 76 1
80 3 77 1
81 3 78 1
82 4 79 1
83 6 80 1
84 7 81 1
85 12 82 1
86 12 83 1
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88 13 85 1
89 14 86 1
90 14 87 1
91 15 88 1
92 16 89 1
93 17 90 1
94 17 91 1
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98 20 95 1
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100 23 97 1
101 25 98 1
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103 28 100 1
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142 74 139 1
@<TRIPOS>MOLECULE
FDBD00004
195 200 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -4.8216 -4.6760 0.3386 C.ar 1 UNK -0.0176
2 C1 -4.4264 -3.3335 0.3449 C.ar 1 UNK -0.0179
3 C2 -5.8845 -5.0978 1.1407 C.ar 1 UNK -0.0540
4 C3 -5.0934 -2.4148 1.1593 C.ar 1 UNK -0.0540
5 C4 -6.5519 -4.1775 1.9529 C.ar 1 UNK -0.0612
6 C5 -6.1545 -2.8383 1.9638 C.ar 1 UNK -0.0612
7 C6 -4.1524 -5.5970 -0.4700 C.ar 1 UNK -0.0508
8 C7 -3.0884 -5.1753 -1.2710 C.ar 1 UNK -0.0445
9 C8 -3.3660 -2.9117 -0.4615 C.ar 1 UNK -0.0538
10 C9 -2.6964 -3.8334 -1.2691 C.ar 1 UNK -0.0579
11 C10 -1.2446 -6.8522 -1.3148 C.3 1 UNK 0.1033
12 N -0.9390 -8.1627 -1.8602 N.am 1 UNK -0.3039
13 C11 -2.3579 -6.1847 -2.1461 C.3 1 UNK -0.0006
14 N1 1.0217 -6.5360 -0.5497 N.am 1 UNK -0.3022
15 C12 0.0049 -6.0194 -1.2650 C.2 1 UNK 0.2343
16 C13 2.2536 -5.7779 -0.4451 C.3 1 UNK 0.1034
17 C14 3.4333 -6.6952 -0.2750 C.2 1 UNK 0.2343
18 O 3.2698 -7.8899 -0.0860 O.2 1 UNK -0.2738
19 C15 2.1439 -4.7666 0.7159 C.3 1 UNK -0.0007
20 C16 3.4305 -3.9546 0.8310 C.ar 1 UNK -0.0451
21 N2 4.6418 -6.1065 -0.3507 N.am 1 UNK -0.3022
22 C17 4.2343 -4.0841 1.9664 C.ar 1 UNK -0.0571
23 C18 3.8120 -3.0950 -0.2025 C.ar 1 UNK -0.0571
24 C19 5.0367 -2.4267 -0.1350 C.ar 1 UNK -0.0431
25 C20 5.4630 -3.4228 2.0296 C.ar 1 UNK -0.0431
26 C21 5.8737 -2.6130 0.9680 C.ar 1 UNK 0.0410
27 C22 5.8488 -6.8918 -0.1678 C.3 1 UNK 0.1034
28 C23 5.8683 -7.5214 1.2417 C.3 1 UNK 0.0008
29 C24 7.0445 -5.9970 -0.3406 C.2 1 UNK 0.2343
30 N3 8.2476 -6.5784 -0.1764 N.am 1 UNK -0.3006
31 C25 7.0419 -8.4875 1.3690 C.ar 1 UNK -0.0270
32 C26 8.0391 -8.2602 2.3199 C.ar 1 UNK -0.0556
33 C27 7.1392 -9.6016 0.5320 C.ar 1 UNK 0.0308
34 N4 8.2115 -10.4182 0.6032 N.ar 1 UNK -0.2630
35 C28 9.1427 -9.1147 2.3692 C.ar 1 UNK -0.0433
36 C29 9.2061 -10.1965 1.4878 C.ar 1 UNK 0.0276
37 C30 9.4478 -5.7657 -0.2379 C.3 1 UNK 0.1226
38 C31 10.6592 -6.6539 -0.2210 C.2 1 UNK 0.2362
39 O1 10.5394 -7.8679 -0.2754 O.2 1 UNK -0.2737
40 N5 11.8453 -6.0231 -0.1388 N.am 1 UNK -0.3021
41 C32 13.0611 -6.8134 -0.1111 C.3 1 UNK 0.1034
42 C33 13.1565 -7.6286 1.1923 C.3 1 UNK -0.0007
43 C34 14.2702 -5.9350 -0.2494 C.2 1 UNK 0.2343
44 N6 15.4366 -6.5681 -0.4763 N.am 1 UNK -0.3025
45 C35 13.5374 -9.0564 0.8257 C.ar 1 UNK -0.0449
46 O2 0.0634 -4.9466 -1.8450 O.2 1 UNK -0.2738
47 Cl 7.4397 -1.8346 1.0173 Cl 1 UNK -0.0835
48 O3 6.8995 -4.8149 -0.6080 O.2 1 UNK -0.2738
49 C36 9.4856 -4.8119 0.9742 C.3 1 UNK 0.0711
50 O4 9.4382 -5.5611 2.1922 O.3 1 UNK -0.3927
51 O5 14.1638 -4.7222 -0.1580 O.2 1 UNK -0.2738
52 C37 15.2157 -10.6805 0.1972 C.ar 1 UNK -0.0199
53 C38 14.2248 -11.6605 0.0962 C.ar 1 UNK 0.1169
54 C39 14.8729 -9.3783 0.5700 C.ar 1 UNK -0.0551
55 C40 12.8928 -11.3417 0.3707 C.ar 1 UNK -0.0199
56 C41 12.5481 -10.0398 0.7406 C.ar 1 UNK -0.0551
57 O6 14.5633 -12.9553 -0.2771 O.3 1 UNK -0.5068
58 C42 16.6443 -5.7781 -0.6244 C.3 1 UNK 0.0995
59 C43 17.8688 -6.6251 -0.4269 C.2 1 UNK 0.2339
60 O7 17.7714 -7.8150 -0.1705 O.2 1 UNK -0.2738
61 N7 19.0397 -5.9734 -0.5568 N.am 1 UNK -0.3025
62 C44 20.2916 -6.6949 -0.4177 C.3 1 UNK 0.0996
63 C45 20.4443 -7.6711 -1.6019 C.3 1 UNK -0.0236
64 C46 21.4175 -5.6990 -0.4428 C.2 1 UNK 0.2340
65 N8 22.6565 -6.1867 -0.6449 N.am 1 UNK -0.3025
66 C47 23.7679 -5.2591 -0.7277 C.3 1 UNK 0.0997
67 C48 25.0594 -6.0104 -0.5458 C.2 1 UNK 0.2365
68 O8 25.7576 -6.2572 -1.5165 O.2 1 UNK -0.2735
69 N9 25.3967 -6.3769 0.7092 N.am 1 UNK -0.2884
70 O9 25.4689 -8.9239 -0.0267 O.2 1 UNK -0.2738
71 C49 26.5029 -8.5279 0.4884 C.2 1 UNK 0.2342
72 C50 20.7585 -9.0864 -1.0805 C.3 1 UNK -0.0446
73 C51 16.6792 -5.1338 -2.0234 C.3 1 UNK -0.0246
74 C52 16.8355 -3.6084 -1.8796 C.3 1 UNK -0.0352
75 C53 18.2383 -3.2650 -1.3428 C.3 1 UNK 0.0131
76 N10 18.1867 -1.9969 -0.6389 N.am 1 UNK -0.2996
77 C54 19.3294 -1.3205 -0.4059 C.2 1 UNK 0.2971
78 O10 19.3040 -0.2549 0.1876 O.2 1 UNK -0.2531
79 N11 20.4971 -1.8324 -0.8367 N.am 1 UNK -0.3134
80 O11 21.1819 -4.5105 -0.2918 O.2 1 UNK -0.2738
81 C55 23.7057 -4.4831 -2.0601 C.3 1 UNK -0.0231
82 C56 24.8432 -3.4449 -2.1427 C.3 1 UNK -0.0201
83 C57 24.7518 -2.4299 -0.9849 C.3 1 UNK 0.0646
84 N12 25.2088 -3.0269 0.2584 N.pl3 1 UNK -0.2787
85 C58 26.4459 -3.3970 0.4279 C.cat 1 UNK 0.3410
86 N13 27.3028 -3.2592 -0.4791 N.pl3 1 UNK -0.2919
87 N14 26.8002 -3.9246 1.5612 N.pl3 1 UNK -0.2919
88 C59 26.6249 -7.1030 0.9524 C.3 1 UNK 0.1023
89 C60 24.5440 -6.0445 1.8304 C.3 1 UNK 0.0156
90 C61 26.7160 -7.0706 2.4907 C.3 1 UNK -0.0243
91 C62 25.3588 -6.5663 3.0300 C.3 1 UNK -0.0350
92 N15 27.5887 -9.3022 0.6773 N.am 1 UNK -0.3027
93 C63 27.5489 -10.6927 0.2607 C.3 1 UNK 0.0964
94 C64 28.9416 -11.2402 0.1247 C.2 1 UNK 0.2306
95 C65 26.7529 -11.5276 1.2818 C.3 1 UNK -0.0381
96 O12 29.9046 -10.5789 0.4772 O.2 1 UNK -0.2740
97 N16 29.0585 -12.4734 -0.3997 N.am 1 UNK -0.3278
98 C66 22.1567 -9.1096 -0.4345 C.3 1 UNK -0.0626
99 C67 20.7299 -10.0759 -2.2594 C.3 1 UNK -0.0626
100 C68 -1.7499 -9.2044 -1.5831 C.2 1 UNK 0.2105
101 O13 -1.5383 -10.3237 -2.0201 O.2 1 UNK -0.2761
102 C69 -2.9527 -8.9809 -0.7081 C.3 1 UNK 0.0122
103 H -6.1764 -6.0876 1.1334 H 1 UNK 0.0624
104 H1 -4.8027 -1.4246 1.1667 H 1 UNK 0.0624
105 H2 -7.3385 -4.4871 2.5448 H 1 UNK 0.0618
106 H3 -6.6456 -2.1603 2.5673 H 1 UNK 0.0618
107 H4 -4.4432 -6.5871 -0.4759 H 1 UNK 0.0626
108 H5 -3.0782 -1.9207 -0.4602 H 1 UNK 0.0624
109 H6 -1.9123 -3.5240 -1.8644 H 1 UNK 0.0620
110 H7 -1.6080 -6.9485 -0.3130 H 1 UNK 0.0598
111 H8 -0.1452 -8.2901 -2.4285 H 1 UNK 0.1495
112 H9 -3.0466 -6.9290 -2.4875 H 1 UNK 0.0336
113 H10 -1.9307 -5.6888 -2.9926 H 1 UNK 0.0336
114 H11 0.9309 -7.4105 -0.1067 H 1 UNK 0.1495
115 H12 2.4093 -5.2319 -1.3520 H 1 UNK 0.0598
116 H13 1.9769 -5.2957 1.6308 H 1 UNK 0.0336
117 H14 1.3277 -4.1019 0.5239 H 1 UNK 0.0336
118 H15 4.7070 -5.1408 -0.5306 H 1 UNK 0.1495
119 H16 3.9205 -4.6677 2.7576 H 1 UNK 0.0621
120 H17 3.1902 -2.9542 -1.0140 H 1 UNK 0.0621
121 H18 5.3232 -1.7956 -0.8996 H 1 UNK 0.0632
122 H19 6.0666 -3.5323 2.8595 H 1 UNK 0.0632
123 H20 5.8742 -7.6780 -0.8932 H 1 UNK 0.0598
124 H21 4.9537 -8.0524 1.4046 H 1 UNK 0.0336
125 H22 5.9737 -6.7449 1.9703 H 1 UNK 0.0336
126 H23 8.3124 -7.5476 -0.0158 H 1 UNK 0.1496
127 H24 7.9614 -7.4697 2.9788 H 1 UNK 0.0621
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151 H48 23.7093 -4.5324 0.0555 H 1 UNK 0.0594
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153 H50 15.7680 -5.3523 -2.5400 H 1 UNK 0.0288
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171 H68 26.1372 -4.0379 2.2801 H 1 UNK 0.2545
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@<TRIPOS>BOND
1 1 2 ar
2 1 3 ar
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11 10 9 ar
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55 52 53 ar
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@<TRIPOS>MOLECULE
FDBD00005
196 196 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
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86 H -0.8818 4.1967 -3.1317 H 1 UNK 0.0272
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91 H5 1.0025 3.2904 2.3003 H 1 UNK 0.0231
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180 H94 -4.0286 3.3681 1.2678 H 1 UNK 0.0327
181 H95 2.3623 -9.7462 0.1142 H 1 UNK 0.0640
182 H96 -0.1917 -6.3662 -1.9256 H 1 UNK 0.0639
183 H97 -0.4482 1.6402 1.3913 H 1 UNK 0.0642
184 H98 4.9883 -0.6922 1.2926 H 1 UNK 0.0598
185 H99 5.7271 -7.3052 -0.2531 H 1 UNK 0.0598
186 H100 -2.1484 -8.7795 1.5741 H 1 UNK 0.0597
187 H101 -5.2004 -5.0708 1.8001 H 1 UNK 0.0597
188 H102 5.1150 -4.8180 3.1975 H 1 UNK 0.0644
189 H103 -2.9472 -2.1326 -2.0250 H 1 UNK 0.0599
190 H104 -3.5003 2.3995 -1.5307 H 1 UNK 0.0624
191 H105 -5.0396 1.2310 0.7265 H 1 UNK 0.0619
192 H106 -5.8623 2.4996 -1.6954 H 1 UNK 0.2099
193 H107 0.6000 -10.8565 -2.0394 H 1 UNK 0.2935
194 H108 3.2239 -7.3660 1.5801 H 1 UNK 0.2935
195 H109 7.1485 -2.6032 -0.2312 H 1 UNK 0.2935
196 H110 -3.3290 1.8124 1.7135 H 1 UNK 0.2935
@<TRIPOS>BOND
1 25 1 1
2 26 2 1
3 27 25 2
4 28 27 1
5 34 3 1
6 34 4 1
7 29 34 1
8 35 5 1
9 35 6 1
10 30 35 1
11 36 7 1
12 36 8 1
13 31 36 1
14 37 9 1
15 37 10 1
16 32 37 1
17 38 11 1
18 38 12 1
19 39 13 1
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25 43 26 1
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28 46 31 1
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31 49 38 1
32 50 39 1
33 52 40 1
34 51 52 1
35 41 53 1
36 45 54 1
37 44 55 1
38 51 56 1
39 42 57 1
40 43 58 1
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42 47 60 1
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44 50 62 1
45 63 41 1
46 54 63 2
47 64 42 1
48 53 64 2
49 65 43 1
50 56 65 2
51 66 49 1
52 55 66 2
53 67 18 1
54 67 33 1
55 58 67 am
56 68 19 1
57 68 44 1
58 48 68 am
59 69 20 1
60 69 45 1
61 61 69 am
62 70 21 1
63 70 46 1
64 57 70 am
65 71 22 1
66 71 47 1
67 59 71 am
68 72 23 1
69 72 50 1
70 60 72 am
71 73 24 1
72 73 51 1
73 73 62 am
74 48 74 2
75 52 75 1
76 53 76 1
77 54 77 1
78 55 78 1
79 56 79 1
80 57 80 2
81 58 81 2
82 59 82 2
83 60 83 2
84 61 84 2
85 62 85 2
86 1 86 1
87 1 87 1
88 1 88 1
89 2 89 1
90 2 90 1
91 2 91 1
92 3 92 1
93 3 93 1
94 3 94 1
95 4 95 1
96 4 96 1
97 4 97 1
98 5 98 1
99 5 99 1
100 5 100 1
101 6 101 1
102 6 102 1
103 6 103 1
104 7 104 1
105 7 105 1
106 7 106 1
107 8 107 1
108 8 108 1
109 8 109 1
110 9 110 1
111 9 111 1
112 9 112 1
113 10 113 1
114 10 114 1
115 10 115 1
116 11 116 1
117 11 117 1
118 11 118 1
119 12 119 1
120 12 120 1
121 12 121 1
122 13 122 1
123 13 123 1
124 13 124 1
125 14 125 1
126 14 126 1
127 14 127 1
128 15 128 1
129 15 129 1
130 15 130 1
131 16 131 1
132 16 132 1
133 16 133 1
134 17 134 1
135 17 135 1
136 17 136 1
137 18 137 1
138 18 138 1
139 18 139 1
140 19 140 1
141 19 141 1
142 19 142 1
143 20 143 1
144 20 144 1
145 20 145 1
146 21 146 1
147 21 147 1
148 21 148 1
149 22 149 1
150 22 150 1
151 22 151 1
152 23 152 1
153 23 153 1
154 23 154 1
155 24 155 1
156 24 156 1
157 24 157 1
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160 26 160 1
161 27 161 1
162 28 162 1
163 28 163 1
164 29 164 1
165 29 165 1
166 30 166 1
167 30 167 1
168 31 168 1
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170 32 170 1
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@<TRIPOS>MOLECULE
FDBD00006
139 142 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N 18.0918 -12.3003 -0.1404 N.am 1 UNK -0.3280
2 C 17.9358 -11.1041 -0.7354 C.2 1 UNK 0.2277
3 C1 16.7846 -10.9647 -1.6890 C.3 1 UNK 0.0879
4 N1 15.6906 -10.2730 -1.0318 N.am 1 UNK -0.3052
5 C2 14.9033 -10.9541 -0.1751 C.2 1 UNK 0.2337
6 C3 13.7975 -10.1834 0.4864 C.3 1 UNK 0.0994
7 N2 12.9225 -9.6106 -0.5223 N.am 1 UNK -0.3025
8 C4 11.7795 -9.0103 -0.1358 C.2 1 UNK 0.2342
9 O 11.4089 -8.9497 1.0262 O.2 1 UNK -0.2738
10 O1 18.6784 -10.1576 -0.5319 O.2 1 UNK -0.2743
11 O2 15.0435 -12.1390 0.0818 O.2 1 UNK -0.2738
12 C5 14.3855 -9.0836 1.3954 C.3 1 UNK -0.0258
13 C6 14.8803 -7.8932 0.5514 C.3 1 UNK -0.0461
14 C7 15.3000 -6.7425 1.4831 C.3 1 UNK -0.0126
15 C8 15.7361 -5.5335 0.6356 C.3 1 UNK -0.0354
16 C9 10.9535 -8.3901 -1.2289 C.3 1 UNK 0.1023
17 C10 11.7866 -7.2791 -1.8978 C.3 1 UNK -0.0243
18 N3 9.8608 -7.6261 -0.6626 N.am 1 UNK -0.2884
19 C11 11.3068 -5.9285 -1.3219 C.3 1 UNK -0.0350
20 C12 9.9696 -6.1832 -0.6004 C.3 1 UNK 0.0156
21 C13 8.7600 -8.2555 -0.1984 C.2 1 UNK 0.2373
22 C14 7.6732 -7.4110 0.4056 C.3 1 UNK 0.1094
23 N4 6.4035 -8.1101 0.4547 N.am 1 UNK -0.3017
24 C15 5.3621 -7.5934 -0.2236 C.2 1 UNK 0.2344
25 C16 4.0456 -8.2927 -0.0527 C.3 1 UNK 0.1076
26 N5 2.9991 -7.3141 0.1840 N.am 1 UNK -0.3020
27 O3 8.6159 -9.4665 -0.2520 O.2 1 UNK -0.2735
28 C17 8.0880 -6.9588 1.8180 C.3 1 UNK 0.0309
29 S 6.8733 -5.7565 2.4379 S.3 1 UNK -0.0906
30 S1 6.7057 -4.4443 0.8996 S.3 1 UNK -0.0869
31 O4 5.4350 -6.6025 -0.9326 O.2 1 UNK -0.2737
32 C18 3.7302 -9.1569 -1.2877 C.3 1 UNK 0.0506
33 C19 2.4995 -9.9782 -1.0315 C.2 1 UNK 0.2127
34 O5 1.5009 -9.8032 -1.7102 O.2 1 UNK -0.2760
35 N6 2.5617 -10.8883 -0.0426 N.am 1 UNK -0.3293
36 C20 2.9953 -6.6404 1.3516 C.2 1 UNK 0.2340
37 C21 1.9121 -5.6211 1.5461 C.3 1 UNK 0.0999
38 O6 3.8149 -6.8160 2.2388 O.2 1 UNK -0.2738
39 C22 0.5369 -6.3039 1.4234 C.3 1 UNK -0.0177
40 C23 -0.5172 -5.5061 2.2135 C.3 1 UNK 0.0259
41 C24 -1.5239 -4.9172 1.2682 C.2 1 UNK 0.2106
42 N7 -2.2473 -5.7792 0.5315 N.am 1 UNK -0.3293
43 O7 -1.6590 -3.7070 1.1966 O.2 1 UNK -0.2760
44 N8 2.0443 -4.5722 0.5510 N.am 1 UNK -0.3025
45 C25 -0.3605 -2.8707 -1.5655 C.ar 1 UNK -0.0451
46 C26 -1.0070 -4.0501 -1.9438 C.ar 1 UNK -0.0585
47 C27 1.1625 -2.8011 -1.5939 C.3 1 UNK -0.0007
48 C28 1.6909 -2.2979 -0.2377 C.3 1 UNK 0.1034
49 C29 1.5655 -3.3446 0.8317 C.2 1 UNK 0.2343
50 C30 -2.5043 -1.8287 -1.1463 C.ar 1 UNK -0.0615
51 C31 -3.1513 -3.0042 -1.5367 C.ar 1 UNK -0.0617
52 C32 -1.1091 -1.7599 -1.1661 C.ar 1 UNK -0.0585
53 C33 -2.4029 -4.1125 -1.9419 C.ar 1 UNK -0.0615
54 N9 5.9040 -1.5218 0.1840 N.am 1 UNK -0.2990
55 C34 7.2146 -1.2091 0.1993 C.2 1 UNK 0.2626
56 C35 8.1757 -2.3461 -0.0086 C.3 1 UNK 0.0631
57 C36 8.1026 -3.3187 1.1831 C.3 1 UNK 0.0554
58 C37 3.5664 -1.0404 0.6010 C.2 1 UNK 0.2343
59 O8 2.9786 -0.7686 1.6355 O.2 1 UNK -0.2738
60 C38 4.9294 -0.4608 0.3550 C.3 1 UNK 0.1035
61 N10 3.0563 -1.8247 -0.3684 N.am 1 UNK -0.3022
62 O9 1.0397 -3.0466 1.8919 O.2 1 UNK -0.2738
63 C39 4.9002 0.4235 -0.9087 C.3 1 UNK -0.0007
64 C40 2.5344 1.1992 -1.3524 C.ar 1 UNK -0.0585
65 C41 3.7880 1.4608 -0.7932 C.ar 1 UNK -0.0451
66 C42 1.4999 2.1277 -1.2101 C.ar 1 UNK -0.0615
67 C43 1.7244 3.3224 -0.5210 C.ar 1 UNK -0.0617
68 C44 4.0203 2.6660 -0.1253 C.ar 1 UNK -0.0585
69 C45 2.9861 3.5948 0.0145 C.ar 1 UNK -0.0615
70 N11 9.5531 -1.8515 -0.1519 N.4 1 UNK 0.2280
71 O10 7.6346 -0.0748 0.3658 O.2 1 UNK -0.2696
72 N12 16.1208 -4.4275 1.5243 N.4 1 UNK 0.2185
73 H 17.4654 -13.0337 -0.3378 H 1 UNK 0.1450
74 H1 18.8324 -12.4424 0.4925 H 1 UNK 0.1450
75 H2 16.4580 -11.9358 -1.9977 H 1 UNK 0.0558
76 H3 17.0973 -10.4038 -2.5449 H 1 UNK 0.0558
77 H4 15.5257 -9.3188 -1.2094 H 1 UNK 0.1492
78 H5 13.2213 -10.8471 1.0967 H 1 UNK 0.0594
79 H6 13.1616 -9.6604 -1.4760 H 1 UNK 0.1495
80 H7 15.2065 -9.4872 1.9504 H 1 UNK 0.0288
81 H8 13.6221 -8.7412 2.0624 H 1 UNK 0.0288
82 H9 14.0932 -7.5613 -0.0929 H 1 UNK 0.0268
83 H10 15.7193 -8.1986 -0.0382 H 1 UNK 0.0268
84 H11 16.1157 -7.0604 2.0983 H 1 UNK 0.0317
85 H12 14.4739 -6.4651 2.1040 H 1 UNK 0.0317
86 H13 14.9243 -5.2238 0.0111 H 1 UNK 0.0813
87 H14 16.5705 -5.8078 0.0245 H 1 UNK 0.0813
88 H15 10.6361 -9.1810 -1.8759 H 1 UNK 0.0597
89 H16 11.6374 -7.2982 -2.9572 H 1 UNK 0.0288
90 H17 12.8293 -7.4220 -1.7049 H 1 UNK 0.0288
91 H18 11.1663 -5.2227 -2.1137 H 1 UNK 0.0281
92 H19 12.0314 -5.5286 -0.6437 H 1 UNK 0.0281
93 H20 10.0032 -5.8396 0.4124 H 1 UNK 0.0465
94 H21 9.1395 -5.6697 -1.0388 H 1 UNK 0.0465
95 H22 7.5397 -6.5543 -0.2215 H 1 UNK 0.0603
96 H23 6.3057 -8.9423 0.9716 H 1 UNK 0.1495
97 H24 4.0997 -8.9440 0.7945 H 1 UNK 0.0599
98 H25 2.3061 -7.1460 -0.4948 H 1 UNK 0.1495
99 H26 9.0553 -6.5032 1.7788 H 1 UNK 0.0407
100 H27 8.1237 -7.8051 2.4717 H 1 UNK 0.0407
101 H28 4.5563 -9.8071 -1.4869 H 1 UNK 0.0381
102 H29 3.5615 -8.5204 -2.1311 H 1 UNK 0.0381
103 H30 3.3905 -10.9933 0.4783 H 1 UNK 0.1449
104 H31 1.7785 -11.4493 0.1601 H 1 UNK 0.1449
105 H32 1.9988 -5.1855 2.5196 H 1 UNK 0.0595
106 H33 0.5978 -7.2973 1.8163 H 1 UNK 0.0292
107 H34 0.2520 -6.3392 0.3926 H 1 UNK 0.0292
108 H35 -0.0349 -4.7188 2.7543 H 1 UNK 0.0359
109 H36 -1.0158 -6.1607 2.8974 H 1 UNK 0.0359
110 H37 -2.1021 -6.7485 0.6244 H 1 UNK 0.1449
111 H38 -2.9220 -5.4409 -0.1006 H 1 UNK 0.1449
112 H39 2.4766 -4.7550 -0.3144 H 1 UNK 0.1495
113 H40 -0.4538 -4.8748 -2.2245 H 1 UNK 0.0620
114 H41 1.4724 -2.1290 -2.3666 H 1 UNK 0.0336
115 H42 1.5558 -3.7779 -1.7841 H 1 UNK 0.0336
116 H43 1.0824 -1.4726 0.0682 H 1 UNK 0.0598
117 H44 -3.0571 -1.0115 -0.8434 H 1 UNK 0.0618
118 H45 -4.1820 -3.0538 -1.5258 H 1 UNK 0.0618
119 H46 -0.6313 -0.8892 -0.8859 H 1 UNK 0.0620
120 H47 -2.8812 -4.9771 -2.2398 H 1 UNK 0.0618
121 H48 5.6129 -2.4539 0.0590 H 1 UNK 0.1497
122 H49 7.8998 -2.8553 -0.9083 H 1 UNK 0.0957
123 H50 9.0121 -3.8781 1.2522 H 1 UNK 0.0445
124 H51 7.9671 -2.7790 2.0970 H 1 UNK 0.0445
125 H52 5.2080 0.1338 1.1999 H 1 UNK 0.0598
126 H53 3.5999 -2.0722 -1.1510 H 1 UNK 0.1495
127 H54 4.7243 -0.1906 -1.7671 H 1 UNK 0.0336
128 H55 5.8399 0.9254 -1.0083 H 1 UNK 0.0336
129 H56 2.3728 0.3211 -1.8700 H 1 UNK 0.0620
130 H57 0.5706 1.9312 -1.6137 H 1 UNK 0.0618
131 H58 0.9579 4.0040 -0.4075 H 1 UNK 0.0618
132 H59 4.9541 2.8696 0.2640 H 1 UNK 0.0620
133 H60 3.1540 4.4824 0.5134 H 1 UNK 0.0618
134 H61 9.8294 -1.3632 0.7000 H 1 UNK 0.2002
135 H62 9.6033 -1.2097 -0.9431 H 1 UNK 0.2002
136 H63 10.1820 -2.6384 -0.3119 H 1 UNK 0.2002
137 H64 15.3250 -4.1666 2.1065 H 1 UNK 0.1994
138 H65 16.4094 -3.6256 0.9638 H 1 UNK 0.1994
139 H66 16.8949 -4.7229 2.1192 H 1 UNK 0.1994
@<TRIPOS>BOND
1 2 1 am
2 3 2 1
3 4 3 1
4 5 4 am
5 6 5 1
6 6 12 1
7 7 6 1
8 8 7 am
9 8 9 2
10 2 10 2
11 5 11 2
12 12 13 1
13 13 14 1
14 14 15 1
15 16 8 1
16 16 17 1
17 18 16 1
18 19 17 1
19 18 20 1
20 20 19 1
21 21 18 am
22 22 21 1
23 22 23 1
24 23 24 am
25 24 25 1
26 25 32 1
27 25 26 1
28 21 27 2
29 28 22 1
30 29 28 1
31 30 29 1
32 24 31 2
33 32 33 1
34 33 34 2
35 33 35 am
36 26 36 am
37 36 37 1
38 37 39 1
39 36 38 2
40 39 40 1
41 40 41 1
42 41 42 am
43 41 43 2
44 37 44 1
45 45 46 ar
46 47 45 1
47 48 47 1
48 44 49 am
49 49 48 1
50 50 51 ar
51 45 52 ar
52 52 50 ar
53 46 53 ar
54 53 51 ar
55 54 55 am
56 55 56 1
57 56 70 1
58 57 30 1
59 56 57 1
60 58 59 2
61 60 54 1
62 60 58 1
63 60 63 1
64 48 61 1
65 61 58 am
66 49 62 2
67 63 65 1
68 65 64 ar
69 64 66 ar
70 66 67 ar
71 65 68 ar
72 67 69 ar
73 69 68 ar
74 55 71 2
75 15 72 1
76 1 73 1
77 1 74 1
78 3 75 1
79 3 76 1
80 4 77 1
81 6 78 1
82 7 79 1
83 12 80 1
84 12 81 1
85 13 82 1
86 13 83 1
87 14 84 1
88 14 85 1
89 15 86 1
90 15 87 1
91 16 88 1
92 17 89 1
93 17 90 1
94 19 91 1
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98 22 95 1
99 23 96 1
100 25 97 1
101 26 98 1
102 28 99 1
103 28 100 1
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107 35 104 1
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109 39 106 1
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112 40 109 1
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123 53 120 1
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140 72 137 1
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142 72 139 1
@<TRIPOS>MOLECULE
FDBD00007
139 143 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 8.0755 1.1003 -0.2067 C.2 1 UNK 0.2345
2 C1 7.8467 -0.2463 -0.8322 C.3 1 UNK 0.1091
3 O 8.9500 1.2457 0.6329 O.2 1 UNK -0.2737
4 N 8.8809 -1.1784 -0.4182 N.am 1 UNK -0.3016
5 S 6.1363 -2.3341 -1.2855 S.3 1 UNK -0.0907
6 C2 6.4454 -0.7541 -0.4464 C.3 1 UNK 0.0309
7 N1 7.2723 2.0968 -0.6281 N.am 1 UNK -0.3062
8 C3 10.6144 -2.8158 -0.9100 C.3 1 UNK 0.1252
9 C4 9.4634 -1.9566 -1.3505 C.2 1 UNK 0.2365
10 O1 9.1191 -1.9812 -2.5210 O.2 1 UNK -0.2737
11 C5 11.6950 -1.9974 -0.1711 C.3 1 UNK 0.0792
12 N2 10.1749 -3.9416 -0.1039 N.am 1 UNK -0.3003
13 O2 11.1888 -1.5045 1.0727 O.3 1 UNK -0.3897
14 C6 12.1780 -0.8238 -1.0446 C.3 1 UNK -0.0367
15 C7 11.0464 -4.9467 0.1159 C.2 1 UNK 0.2340
16 O3 12.1770 -4.9600 -0.3458 O.2 1 UNK -0.2738
17 C8 10.5723 -6.0833 0.9802 C.3 1 UNK 0.0994
18 N3 9.4904 -6.7888 0.3144 N.am 1 UNK -0.3025
19 N4 11.7789 -11.4614 1.5480 N.4 1 UNK 0.2185
20 C9 11.3518 -10.0947 1.2172 C.3 1 UNK -0.0354
21 C10 11.7214 -7.0651 1.3028 C.3 1 UNK -0.0258
22 C11 12.5107 -9.3400 0.5389 C.3 1 UNK -0.0126
23 C12 12.0313 -7.9505 0.0782 C.3 1 UNK -0.0461
24 C13 9.2574 -10.1058 -1.2890 C.3 1 UNK -0.0201
25 N5 10.9096 -11.5022 -1.7282 N.4 1 UNK -0.3604
26 C14 10.4535 -10.2591 -1.9960 C.3 1 UNK 0.0060
27 C15 9.0241 -11.2874 -0.5909 C.3 1 UNK 0.0029
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29 C17 8.3688 -8.8670 -1.2828 C.3 1 UNK 0.0013
30 C18 10.0748 -12.1435 -0.8899 C.3 1 UNK 0.0467
31 C19 7.8790 -8.5983 0.1539 C.3 1 UNK 0.1034
32 O4 9.1857 -8.2005 2.0647 O.2 1 UNK -0.2738
33 N6 6.6046 -7.9076 0.1747 N.am 1 UNK -0.3022
34 C20 7.9877 -11.6589 0.2660 C.3 1 UNK -0.0523
35 C21 10.1450 -13.4280 -0.3498 C.3 1 UNK -0.0378
36 C22 8.0563 -12.9424 0.8197 C.3 1 UNK -0.0611
37 C23 9.1135 -13.8109 0.5150 C.3 1 UNK -0.0598
38 C24 5.5189 -8.5265 -0.3299 C.2 1 UNK 0.2343
39 C25 4.2274 -7.7655 -0.2381 C.3 1 UNK 0.1034
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41 C26 3.2189 -8.1914 -1.3219 C.3 1 UNK -0.0007
42 N7 4.4787 -6.3388 -0.2960 N.am 1 UNK -0.3021
43 C27 2.2583 -9.2102 -0.7215 C.3 1 UNK -0.0451
44 C28 2.5933 -10.5665 -0.7123 C.3 1 UNK -0.0585
45 C29 1.0432 -8.7844 -0.1790 C.3 1 UNK -0.0585
46 C30 0.1675 -9.7153 0.3852 C.3 1 UNK -0.0615
47 C31 1.7186 -11.4970 -0.1456 C.3 1 UNK -0.0615
48 C32 0.5070 -11.0708 0.4049 C.3 1 UNK -0.0617
49 C33 3.5575 -5.4992 0.2112 C.2 1 UNK 0.2348
50 C34 3.9133 -4.0417 0.1656 C.3 1 UNK 0.1093
51 O6 2.4933 -5.8640 0.6862 O.2 1 UNK -0.2737
52 N8 2.7744 -3.2071 0.5027 N.am 1 UNK -0.2986
53 S1 6.6084 -3.6925 0.1461 S.3 1 UNK -0.0907
54 C35 5.0827 -3.7719 1.1306 C.3 1 UNK 0.0309
55 C36 1.7800 -3.0716 -0.3967 C.2 1 UNK 0.2621
56 C37 0.6197 -2.2075 0.0012 C.3 1 UNK 0.0572
57 O7 1.7790 -3.6086 -1.4927 O.2 1 UNK -0.2696
58 C38 1.1001 -0.7640 0.2437 C.3 1 UNK 0.0241
59 N9 0.0015 -2.7434 1.2229 N.4 1 UNK 0.2276
60 C39 -0.1113 0.1470 0.4065 C.3 1 UNK -0.0415
61 C40 -0.6402 0.3841 1.6778 C.3 1 UNK -0.0584
62 C41 -0.6925 0.7431 -0.7156 C.3 1 UNK -0.0584
63 C42 -1.8110 1.5674 -0.5678 C.3 1 UNK -0.0615
64 C43 -1.7592 1.2077 1.8258 C.3 1 UNK -0.0615
65 C44 -2.3452 1.7977 0.7027 C.3 1 UNK -0.0617
66 C45 7.4256 3.4195 -0.0483 C.3 1 UNK 0.0718
67 C46 6.6530 4.4431 -0.9034 C.3 1 UNK 0.0649
68 O8 7.0766 5.7691 -0.5756 O.3 1 UNK -0.3931
69 C47 6.9160 3.4196 1.4091 C.3 1 UNK 0.0728
70 O9 7.1254 4.6975 2.0161 O.3 1 UNK -0.3902
71 C48 5.4214 3.0489 1.4667 C.3 1 UNK -0.0371
72 H 7.8980 -0.1621 -1.8976 H 1 UNK 0.0603
73 H1 9.1511 -1.2402 0.5265 H 1 UNK 0.1495
74 H2 5.7092 -0.0383 -0.7473 H 1 UNK 0.0407
75 H3 6.3901 -0.8911 0.6133 H 1 UNK 0.0407
76 H4 6.5912 1.9306 -1.3192 H 1 UNK 0.1492
77 H5 11.0580 -3.2093 -1.8007 H 1 UNK 0.0621
78 H6 12.5249 -2.6433 0.0263 H 1 UNK 0.0614
79 H7 9.2653 -3.9699 0.2717 H 1 UNK 0.1496
80 H8 10.4353 -0.9171 0.9051 H 1 UNK 0.2099
81 H9 11.3563 -0.1697 -1.2493 H 1 UNK 0.0255
82 H10 12.5704 -1.2023 -1.9653 H 1 UNK 0.0255
83 H11 12.9427 -0.2843 -0.5259 H 1 UNK 0.0255
84 H12 10.2202 -5.6737 1.9039 H 1 UNK 0.0594
85 H13 9.1851 -6.5050 -0.5775 H 1 UNK 0.1495
86 H14 11.0098 -11.9587 1.9969 H 1 UNK 0.1994
87 H15 12.5763 -11.4241 2.1830 H 1 UNK 0.1994
88 H16 12.0471 -11.9500 0.6937 H 1 UNK 0.1994
89 H17 11.0702 -9.5830 2.1137 H 1 UNK 0.0813
90 H18 10.5162 -10.1356 0.5501 H 1 UNK 0.0813
91 H19 11.4333 -7.6875 2.1241 H 1 UNK 0.0288
92 H20 12.5966 -6.5041 1.5562 H 1 UNK 0.0288
93 H21 12.8495 -9.8978 -0.3090 H 1 UNK 0.0317
94 H22 13.3124 -9.2228 1.2378 H 1 UNK 0.0317
95 H23 12.7975 -7.4881 -0.5083 H 1 UNK 0.0268
96 H24 11.1429 -8.0624 -0.5075 H 1 UNK 0.0268
97 H25 11.7384 -11.8860 -2.0957 H 1 UNK 0.1653
98 H26 10.9020 -9.5574 -2.6055 H 1 UNK 0.0810
99 H27 7.5268 -9.0279 -1.9232 H 1 UNK 0.0337
100 H28 8.9263 -8.0243 -1.6348 H 1 UNK 0.0337
101 H29 7.7311 -9.5493 0.6215 H 1 UNK 0.0598
102 H30 6.5334 -7.0008 0.5514 H 1 UNK 0.1495
103 H31 7.2079 -11.0181 0.4812 H 1 UNK 0.0624
104 H32 10.9226 -14.0670 -0.5778 H 1 UNK 0.0638
105 H33 7.3141 -13.2555 1.4648 H 1 UNK 0.0618
106 H34 9.1316 -14.7524 0.9372 H 1 UNK 0.0618
107 H35 3.7830 -8.0013 0.7063 H 1 UNK 0.0598
108 H36 3.7405 -8.6306 -2.1465 H 1 UNK 0.0336
109 H37 2.6750 -7.3380 -1.6695 H 1 UNK 0.0336
110 H38 5.3071 -5.9911 -0.6985 H 1 UNK 0.1495
111 H39 3.4860 -10.8808 -1.1237 H 1 UNK 0.0620
112 H40 0.7928 -7.7834 -0.1950 H 1 UNK 0.0620
113 H41 -0.7298 -9.4021 0.7873 H 1 UNK 0.0618
114 H42 1.9672 -12.4985 -0.1336 H 1 UNK 0.0618
115 H43 -0.1377 -11.7576 0.8264 H 1 UNK 0.0618
116 H44 4.2077 -3.7937 -0.8328 H 1 UNK 0.0603
117 H45 2.7293 -2.7484 1.3726 H 1 UNK 0.1497
118 H46 5.1529 -4.5630 1.8476 H 1 UNK 0.0407
119 H47 4.9289 -2.8528 1.6564 H 1 UNK 0.0407
120 H48 -0.1044 -2.2038 -0.7865 H 1 UNK 0.0952
121 H49 1.6846 -0.4365 -0.5906 H 1 UNK 0.0373
122 H50 1.6982 -0.7284 1.1302 H 1 UNK 0.0373
123 H51 0.6882 -2.7489 1.9771 H 1 UNK 0.2002
124 H52 -0.3222 -3.6952 1.0508 H 1 UNK 0.2002
125 H53 -0.7903 -2.1578 1.4883 H 1 UNK 0.2002
126 H54 -0.2046 -0.0489 2.5071 H 1 UNK 0.0620
127 H55 -0.2958 0.5746 -1.6533 H 1 UNK 0.0620
128 H56 -2.2423 2.0059 -1.3965 H 1 UNK 0.0618
129 H57 -2.1527 1.3802 2.7641 H 1 UNK 0.0618
130 H58 -3.1732 2.4040 0.8117 H 1 UNK 0.0618
131 H59 8.4603 3.6919 -0.0372 H 1 UNK 0.0546
132 H60 5.6049 4.3475 -0.7105 H 1 UNK 0.0576
133 H61 6.8485 4.2565 -1.9387 H 1 UNK 0.0576
134 H62 6.9009 5.9420 0.3626 H 1 UNK 0.2095
135 H63 7.4718 2.6841 1.9522 H 1 UNK 0.0610
136 H64 6.6252 5.3720 1.5305 H 1 UNK 0.2098
137 H65 4.8524 3.7767 0.9269 H 1 UNK 0.0255
138 H66 5.0981 3.0281 2.4865 H 1 UNK 0.0255
139 H67 5.2759 2.0845 1.0267 H 1 UNK 0.0255
@<TRIPOS>BOND
1 1 3 2
2 1 7 am
3 2 1 1
4 4 2 1
5 2 6 1
6 9 4 am
7 6 5 1
8 5 53 1
9 8 9 1
10 8 11 1
11 12 8 1
12 9 10 2
13 11 13 1
14 11 14 1
15 15 12 am
16 15 16 2
17 17 15 1
18 18 17 1
19 17 21 1
20 28 18 am
21 20 19 1
22 22 20 1
23 21 23 1
24 23 22 1
25 24 26 1
26 24 27 1
27 29 24 1
28 26 25 1
29 30 25 1
30 27 30 1
31 27 34 1
32 31 28 1
33 28 32 2
34 30 35 1
35 31 29 1
36 31 33 1
37 33 38 am
38 34 36 1
39 35 37 1
40 36 37 1
41 38 39 1
42 38 40 2
43 39 41 1
44 39 42 1
45 41 43 1
46 42 49 am
47 43 44 1
48 43 45 1
49 44 47 1
50 45 46 1
51 46 48 1
52 47 48 1
53 49 50 1
54 49 51 2
55 50 52 1
56 50 54 1
57 52 55 am
58 53 54 1
59 55 57 2
60 55 56 1
61 56 58 1
62 56 59 1
63 58 60 1
64 60 61 1
65 60 62 1
66 61 64 1
67 62 63 1
68 63 65 1
69 64 65 1
70 7 66 1
71 66 67 1
72 66 69 1
73 67 68 1
74 69 70 1
75 69 71 1
76 2 72 1
77 4 73 1
78 6 74 1
79 6 75 1
80 7 76 1
81 8 77 1
82 11 78 1
83 12 79 1
84 13 80 1
85 14 81 1
86 14 82 1
87 14 83 1
88 17 84 1
89 18 85 1
90 19 86 1
91 19 87 1
92 19 88 1
93 20 89 1
94 20 90 1
95 21 91 1
96 21 92 1
97 22 93 1
98 22 94 1
99 23 95 1
100 23 96 1
101 25 97 1
102 26 98 1
103 29 99 1
104 29 100 1
105 31 101 1
106 33 102 1
107 34 103 1
108 35 104 1
109 36 105 1
110 37 106 1
111 39 107 1
112 41 108 1
113 41 109 1
114 42 110 1
115 44 111 1
116 45 112 1
117 46 113 1
118 47 114 1
119 48 115 1
120 50 116 1
121 52 117 1
122 54 118 1
123 54 119 1
124 56 120 1
125 58 121 1
126 58 122 1
127 59 123 1
128 59 124 1
129 59 125 1
130 61 126 1
131 62 127 1
132 63 128 1
133 64 129 1
134 65 130 1
135 66 131 1
136 67 132 1
137 67 133 1
138 68 134 1
139 69 135 1
140 70 136 1
141 71 137 1
142 71 138 1
143 71 139 1
@<TRIPOS>MOLECULE
FDBD00009
54 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.0661 -1.1129 2.4181 O.2 1 UNK -0.2654
2 O1 4.2383 1.9583 1.7563 O.2 1 UNK -0.2702
3 O2 7.3280 0.6119 -1.9919 O.co2 1 UNK -0.5479
4 O3 5.1868 0.6987 -2.7387 O.co2 1 UNK -0.5479
5 O4 5.4184 -4.4031 -0.0491 O.co2 1 UNK -0.5498
6 O5 6.6730 -3.2971 1.4840 O.co2 1 UNK -0.5498
7 N -4.6858 1.0429 0.7202 N.pl3 1 UNK -0.3275
8 N1 -5.3982 0.7346 -1.9034 N.pl3 1 UNK -0.2881
9 N2 -2.0258 1.9781 0.6864 N.pl3 1 UNK -0.3420
10 N3 -5.9999 -1.5729 -1.4202 N.ar 1 UNK -0.1617
11 N4 -5.8364 -2.4909 0.7493 N.ar 1 UNK -0.2540
12 N5 4.1843 0.7897 -0.2457 N.am 1 UNK -0.3034
13 N6 -6.6080 -3.7635 -1.0722 N.pl3 1 UNK -0.2898
14 C -4.2871 2.1186 -0.1819 C.3 1 UNK 0.0520
15 C1 -5.1708 2.0986 -1.4459 C.3 1 UNK 0.0341
16 C2 -2.8051 1.9677 -0.5227 C.3 1 UNK 0.0289
17 C3 -5.1981 -0.1524 0.2615 C.ar 1 UNK 0.1814
18 C4 -5.5368 -0.3371 -1.0343 C.ar 1 UNK 0.2987
19 C5 -0.6429 1.8550 0.7174 C.ar 1 UNK 0.0272
20 C6 -5.3593 -1.2845 1.2373 C.ar 1 UNK 0.2833
21 C7 -6.1329 -2.6025 -0.5196 C.ar 1 UNK 0.3518
22 C8 5.6077 0.5596 -0.3440 C.3 1 UNK 0.0632
23 C9 6.0486 -0.7319 0.3556 C.3 1 UNK -0.0241
24 C10 0.0712 1.7121 -0.4721 C.ar 1 UNK -0.0401
25 C11 0.0319 1.8757 1.9381 C.ar 1 UNK -0.0401
26 C12 2.1353 1.6102 0.7794 C.ar 1 UNK 0.0368
27 C13 1.4604 1.5897 -0.4411 C.ar 1 UNK -0.0479
28 C14 1.4210 1.7534 1.9690 C.ar 1 UNK -0.0479
29 C15 5.4638 -2.0319 -0.2112 C.3 1 UNK -0.0112
30 C16 3.5837 1.4830 0.8116 C.2 1 UNK 0.2446
31 C17 5.9814 0.6187 -1.8109 C.2 1 UNK 0.0620
32 C18 5.9195 -3.2758 0.5207 C.2 1 UNK 0.0418
33 H -4.5855 1.1753 1.6906 H 1 UNK 0.1468
34 H1 -5.4560 0.5662 -2.8717 H 1 UNK 0.1516
35 H2 -2.5010 2.0784 1.5427 H 1 UNK 0.1461
36 H3 -6.2416 -1.7236 -2.3626 H 1 UNK 0.4578
37 H4 -5.9514 -3.2591 1.3542 H 1 UNK 0.1760
38 H5 3.6057 0.4398 -0.9612 H 1 UNK 0.1496
39 H6 -6.8180 -3.8013 -2.0333 H 1 UNK 0.1493
40 H7 -6.7392 -4.5596 -0.5080 H 1 UNK 0.1493
41 H8 -4.4254 3.0676 0.2926 H 1 UNK 0.0528
42 H9 -6.1128 2.5538 -1.2213 H 1 UNK 0.0482
43 H10 -4.6684 2.6385 -2.2212 H 1 UNK 0.0482
44 H11 -2.6509 1.0423 -1.0372 H 1 UNK 0.0480
45 H12 -2.5006 2.7813 -1.1474 H 1 UNK 0.0480
46 H13 6.1419 1.3228 0.1824 H 1 UNK 0.0560
47 H14 5.7602 -0.6631 1.3837 H 1 UNK 0.0290
48 H15 7.1056 -0.7983 0.2033 H 1 UNK 0.0290
49 H16 -0.4281 1.6969 -1.3751 H 1 UNK 0.0636
50 H17 -0.4966 1.9815 2.8182 H 1 UNK 0.0636
51 H18 1.9888 1.4840 -1.3212 H 1 UNK 0.0626
52 H19 1.9204 1.7689 2.8720 H 1 UNK 0.0626
53 H20 5.7591 -2.1161 -1.2362 H 1 UNK 0.0325
54 H21 4.4018 -1.9730 -0.0950 H 1 UNK 0.0325
@<TRIPOS>BOND
1 1 20 2
2 2 30 2
3 3 31 ar
4 4 31 ar
5 5 32 ar
6 6 32 ar
7 7 14 1
8 7 17 1
9 8 15 1
10 8 18 1
11 9 16 1
12 9 19 1
13 10 18 ar
14 10 21 ar
15 11 20 ar
16 11 21 ar
17 12 22 1
18 12 30 am
19 13 21 1
20 14 15 1
21 14 16 1
22 17 18 ar
23 17 20 ar
24 19 24 ar
25 19 25 ar
26 22 23 1
27 22 31 1
28 23 29 1
29 24 27 ar
30 25 28 ar
31 26 27 ar
32 26 28 ar
33 26 30 1
34 29 32 1
35 7 33 1
36 8 34 1
37 9 35 1
38 10 36 1
39 11 37 1
40 12 38 1
41 13 39 1
42 13 40 1
43 14 41 1
44 15 42 1
45 15 43 1
46 16 44 1
47 16 45 1
48 22 46 1
49 23 47 1
50 23 48 1
51 24 49 1
52 25 50 1
53 27 51 1
54 28 52 1
55 29 53 1
56 29 54 1
@<TRIPOS>MOLECULE
FDBD00010
21 21 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.0689 -1.6919 -0.7660 O.co2 1 UNK -0.5442
2 O1 -2.4946 -1.1223 0.9038 O.co2 1 UNK -0.5442
3 N 1.6797 0.1409 1.1624 N.4 1 UNK -0.2472
4 N1 -2.7494 1.3693 -0.2178 N.4 1 UNK 0.2252
5 N2 2.8201 -0.3365 -0.6825 N.4 1 UNK -0.2498
6 C -0.3579 1.3004 0.3217 C.3 1 UNK 0.0610
7 C1 -1.5062 0.6397 -0.4567 C.3 1 UNK 0.0236
8 C2 0.9671 0.6020 0.1195 C.3 1 UNK 0.1471
9 C3 -1.7498 -0.7917 -0.0102 C.2 1 UNK 0.0898
10 C4 1.6556 0.3150 -1.0031 C.3 1 UNK 0.1315
11 C5 2.8043 -0.4249 0.6290 C.3 1 UNK 0.2425
12 H 1.4405 0.1989 2.1156 H 1 UNK 0.3104
13 H1 -2.6335 2.3414 -0.5041 H 1 UNK 0.2001
14 H2 -2.9798 1.3325 0.7752 H 1 UNK 0.2001
15 H3 -3.5027 0.9433 -0.7577 H 1 UNK 0.2001
16 H4 3.5141 -0.6651 -1.2986 H 1 UNK 0.3101
17 H5 -0.5976 1.2829 1.3644 H 1 UNK 0.0409
18 H6 -0.2538 2.2999 -0.0459 H 1 UNK 0.0409
19 H7 -1.2237 0.6536 -1.4886 H 1 UNK 0.0919
20 H8 1.3522 0.5502 -1.9611 H 1 UNK 0.1120
21 H9 3.5502 -0.8676 1.1881 H 1 UNK 0.1581
@<TRIPOS>BOND
1 1 9 ar
2 2 9 ar
3 3 8 1
4 3 11 1
5 4 7 1
6 5 10 1
7 5 11 1
8 6 7 1
9 6 8 1
10 7 9 1
11 8 10 1
12 3 12 1
13 4 13 1
14 4 14 1
15 4 15 1
16 5 16 1
17 6 17 1
18 6 18 1
19 7 19 1
20 10 20 1
21 11 21 1
@<TRIPOS>MOLECULE
FDBD00011
51 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.5774 0.5195 -1.7560 S.3 1 UNK -0.2086
2 O -0.3822 0.9094 -0.8817 O.3 1 UNK -0.3109
3 O1 0.6585 2.8305 1.9707 O.3 1 UNK -0.3863
4 O2 -1.6045 3.4810 0.5968 O.3 1 UNK -0.3803
5 O3 6.8896 0.2448 0.5036 O.co2 1 UNK -0.5442
6 O4 5.9878 -1.2381 1.9730 O.co2 1 UNK -0.5442
7 N -2.4400 0.0381 -0.0810 N.ar 1 UNK -0.1333
8 N1 -2.8667 -2.0828 0.4645 N.ar 1 UNK -0.2989
9 N2 -4.6957 0.8056 -0.5558 N.ar 1 UNK -0.1731
10 N3 5.9228 -3.0820 -0.0868 N.4 1 UNK 0.2249
11 N4 -6.3267 -0.9824 -0.2413 N.ar 1 UNK -0.2186
12 N5 -5.7001 -3.1857 0.4511 N.pl3 1 UNK -0.3412
13 C 0.6309 1.5820 -0.1162 C.3 1 UNK 0.1022
14 C1 0.0168 1.7958 1.2564 C.3 1 UNK 0.1169
15 C2 -1.4301 2.1021 0.9181 C.3 1 UNK 0.1728
16 C3 -1.6719 1.2582 -0.3346 C.3 1 UNK 0.2980
17 C4 1.8963 0.7437 -0.0891 C.3 1 UNK 0.0139
18 C5 4.2710 0.1647 -1.2336 C.3 1 UNK -0.0097
19 C6 -3.7934 -0.1183 -0.1927 C.ar 1 UNK 0.3369
20 C7 -1.9289 -1.1704 0.3158 C.ar 1 UNK 0.2499
21 C8 4.4271 -1.3135 -0.8875 C.3 1 UNK 0.0040
22 C9 2.8318 2.2744 -2.1056 C.3 1 UNK -0.0267
23 C10 -4.0370 -1.4388 0.1500 C.ar 1 UNK 0.1769
24 C11 5.8474 -1.6607 -0.4273 C.3 1 UNK 0.0167
25 C12 -5.3615 -1.8631 0.1171 C.ar 1 UNK 0.1499
26 C13 6.2207 -0.8928 0.8232 C.2 1 UNK 0.0894
27 C14 -5.9394 0.2786 -0.5510 C.ar 1 UNK 0.1247
28 H 1.5758 2.5750 2.1556 H 1 UNK 0.2100
29 H1 -1.4519 4.0194 1.3891 H 1 UNK 0.2103
30 H2 -2.7532 -3.0209 0.7407 H 1 UNK 0.1712
31 H3 5.6779 -3.6409 -0.9042 H 1 UNK 0.2001
32 H4 5.2715 -3.2850 0.6715 H 1 UNK 0.2001
33 H5 6.8716 -3.3107 0.2096 H 1 UNK 0.2001
34 H6 -6.6408 -3.4748 0.4243 H 1 UNK 0.1438
35 H7 -4.9965 -3.8231 0.7119 H 1 UNK 0.1438
36 H8 0.9259 2.5227 -0.5321 H 1 UNK 0.0633
37 H9 0.1170 0.9565 1.9124 H 1 UNK 0.0649
38 H10 -2.0953 1.8917 1.7293 H 1 UNK 0.0716
39 H11 -2.2571 1.8397 -1.0160 H 1 UNK 0.1445
40 H12 2.6254 1.2335 0.5220 H 1 UNK 0.0395
41 H13 1.6537 -0.2198 0.3081 H 1 UNK 0.0395
42 H14 4.5041 0.7543 -0.3717 H 1 UNK 0.0371
43 H15 4.9371 0.4036 -2.0362 H 1 UNK 0.0371
44 H16 -0.9250 -1.3450 0.4791 H 1 UNK 0.1600
45 H17 4.1953 -1.8955 -1.7549 H 1 UNK 0.0331
46 H18 3.7607 -1.5307 -0.0790 H 1 UNK 0.0331
47 H19 1.9141 2.7070 -2.4456 H 1 UNK 0.0333
48 H20 3.5793 2.3824 -2.8635 H 1 UNK 0.0333
49 H21 3.1525 2.7727 -1.2147 H 1 UNK 0.0333
50 H22 6.5112 -1.4098 -1.2281 H 1 UNK 0.0915
51 H23 -6.6981 0.9244 -0.8199 H 1 UNK 0.1050
@<TRIPOS>BOND
1 1 17 1
2 1 18 1
3 1 22 1
4 2 13 1
5 2 16 1
6 3 14 1
7 4 15 1
8 5 26 ar
9 6 26 ar
10 7 16 1
11 7 19 ar
12 7 20 ar
13 8 20 ar
14 8 23 ar
15 9 19 ar
16 9 27 ar
17 10 24 1
18 11 25 ar
19 11 27 ar
20 12 25 1
21 13 14 1
22 13 17 1
23 14 15 1
24 15 16 1
25 18 21 1
26 19 23 ar
27 21 24 1
28 23 25 ar
29 24 26 1
30 3 28 1
31 4 29 1
32 8 30 1
33 10 31 1
34 10 32 1
35 10 33 1
36 12 34 1
37 12 35 1
38 13 36 1
39 14 37 1
40 15 38 1
41 16 39 1
42 17 40 1
43 17 41 1
44 18 42 1
45 18 43 1
46 20 44 1
47 21 45 1
48 21 46 1
49 22 47 1
50 22 48 1
51 22 49 1
52 24 50 1
53 27 51 1
@<TRIPOS>MOLECULE
FDBD00012
9 8 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.4581 -0.9961 0.0082 O.co2 1 UNK -0.5417
2 O1 1.0591 -1.3165 -0.0143 O.2 1 UNK -0.2911
3 O2 -1.1940 1.2825 -0.0180 O.co2 1 UNK -0.5417
4 C 0.7111 -0.1452 -0.0001 C.2 1 UNK 0.1752
5 C1 1.6443 1.0273 0.0100 C.3 1 UNK -0.0002
6 C2 -0.7624 0.1480 0.0141 C.2 1 UNK 0.1067
7 H 2.6557 0.6783 -0.0018 H 1 UNK 0.0310
8 H1 1.4777 1.6081 0.8931 H 1 UNK 0.0310
9 H2 1.4658 1.6327 -0.8540 H 1 UNK 0.0310
@<TRIPOS>BOND
1 1 6 ar
2 2 4 2
3 3 6 ar
4 4 5 1
5 4 6 1
6 5 7 1
7 5 8 1
8 5 9 1
@<TRIPOS>MOLECULE
FDBD00013
23 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.5606 -1.5480 -1.0372 O.co2 1 UNK -0.5442
2 O1 -3.1863 -1.0236 0.4554 O.co2 1 UNK -0.5442
3 N -2.7945 1.6326 -0.1118 N.4 1 UNK 0.2251
4 C -0.6090 0.9812 0.7905 C.3 1 UNK 0.0209
5 C1 -1.6652 0.7241 -0.2957 C.3 1 UNK 0.0200
6 C2 0.7593 0.4612 0.4141 C.ar 1 UNK -0.0417
7 C3 1.1082 -0.8355 0.7537 C.ar 1 UNK -0.0584
8 C4 1.6370 1.2913 -0.2633 C.ar 1 UNK -0.0584
9 C5 -2.2259 -0.6859 -0.2249 C.2 1 UNK 0.0897
10 C6 2.3708 -1.3157 0.4062 C.ar 1 UNK -0.0615
11 C7 2.8996 0.8109 -0.6109 C.ar 1 UNK -0.0615
12 C8 3.2665 -0.4925 -0.2761 C.ar 1 UNK -0.0617
13 H -2.4650 2.5971 -0.1519 H 1 UNK 0.2001
14 H1 -3.2267 1.4584 0.7955 H 1 UNK 0.2001
15 H2 -3.4802 1.4766 -0.8506 H 1 UNK 0.2001
16 H3 -0.9219 0.4978 1.6924 H 1 UNK 0.0372
17 H4 -0.5271 2.0408 0.9148 H 1 UNK 0.0372
18 H5 -1.1784 0.8730 -1.2369 H 1 UNK 0.0918
19 H6 0.4411 -1.4399 1.2584 H 1 UNK 0.0620
20 H7 1.3599 2.2548 -0.5082 H 1 UNK 0.0620
21 H8 2.6423 -2.2801 0.6539 H 1 UNK 0.0618
22 H9 3.5623 1.4199 -1.1158 H 1 UNK 0.0618
23 H10 4.2007 -0.8478 -0.5332 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 ar
2 2 9 ar
3 3 5 1
4 4 5 1
5 4 6 1
6 5 9 1
7 6 7 ar
8 6 8 ar
9 7 10 ar
10 8 11 ar
11 10 12 ar
12 11 12 ar
13 3 13 1
14 3 14 1
15 3 15 1
16 4 16 1
17 4 17 1
18 5 18 1
19 7 19 1
20 8 20 1
21 10 21 1
22 11 22 1
23 12 23 1
@<TRIPOS>MOLECULE
FDBD00014
31 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.4613 1.9562 1.0264 S.3 1 UNK -0.1536
2 O -3.0282 -2.7745 0.7862 O.2 1 UNK -0.2528
3 O1 5.9601 -0.7286 -0.8625 O.co2 1 UNK -0.5498
4 O2 5.2345 -0.1562 1.2118 O.co2 1 UNK -0.5498
5 N -1.6389 -1.0776 -0.0379 N.am 1 UNK -0.2937
6 N1 -3.8653 -0.8760 -0.3016 N.am 1 UNK -0.2940
7 C -1.7963 0.1561 -0.7847 C.3 1 UNK 0.0555
8 C1 -3.3272 0.3325 -0.8946 C.3 1 UNK 0.0529
9 C2 -1.1759 1.3861 -0.1164 C.3 1 UNK 0.0255
10 C3 -3.7881 1.5775 -0.1402 C.3 1 UNK 0.0143
11 C4 0.1515 1.1550 0.5864 C.3 1 UNK -0.0394
12 C5 1.2536 0.6369 -0.3410 C.3 1 UNK -0.0517
13 C6 -2.8641 -1.7026 0.2196 C.2 1 UNK 0.3002
14 C7 2.6265 0.4376 0.3075 C.3 1 UNK -0.0479
15 C8 3.7018 -0.0234 -0.6757 C.3 1 UNK -0.0132
16 C9 5.0173 -0.2989 0.0167 C.2 1 UNK 0.0417
17 H -0.7692 -1.4345 0.2544 H 1 UNK 0.1506
18 H1 -4.8256 -1.0905 -0.2693 H 1 UNK 0.1506
19 H2 -1.2874 0.0846 -1.7232 H 1 UNK 0.0528
20 H3 -3.6564 0.4696 -1.9034 H 1 UNK 0.0525
21 H4 -0.9040 2.1088 -0.8571 H 1 UNK 0.0431
22 H5 -3.9337 2.3926 -0.8180 H 1 UNK 0.0395
23 H6 -4.7206 1.4159 0.3590 H 1 UNK 0.0395
24 H7 0.0010 0.4382 1.3664 H 1 UNK 0.0276
25 H8 0.4770 2.1026 0.9619 H 1 UNK 0.0276
26 H9 1.3665 1.3380 -1.1414 H 1 UNK 0.0266
27 H10 0.9362 -0.3347 -0.6575 H 1 UNK 0.0266
28 H11 2.5337 -0.2988 1.0782 H 1 UNK 0.0269
29 H12 2.9355 1.3877 0.6905 H 1 UNK 0.0269
30 H13 3.8504 0.7411 -1.4094 H 1 UNK 0.0325
31 H14 3.3686 -0.9334 -1.1292 H 1 UNK 0.0325
@<TRIPOS>BOND
1 1 9 1
2 1 10 1
3 2 13 2
4 3 16 ar
5 4 16 ar
6 5 7 1
7 5 13 am
8 6 8 1
9 6 13 am
10 7 8 1
11 7 9 1
12 8 10 1
13 9 11 1
14 11 12 1
15 12 14 1
16 14 15 1
17 15 16 1
18 5 17 1
19 6 18 1
20 7 19 1
21 8 20 1
22 9 21 1
23 10 22 1
24 10 23 1
25 11 24 1
26 11 25 1
27 12 26 1
28 12 27 1
29 14 28 1
30 14 29 1
31 15 30 1
32 15 31 1
@<TRIPOS>MOLECULE
FDBD00015
21 20 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.8438 -0.2447 -0.0001 O.3 1 UNK -0.3898
2 N -0.8815 -0.0256 0.0000 N.4 1 UNK 0.2385
3 C 0.4860 -0.6925 0.0389 C.3 1 UNK -0.0071
4 C1 -1.0018 0.8116 -1.2653 C.3 1 UNK -0.0417
5 C2 -1.9665 -1.0928 0.0074 C.3 1 UNK -0.0417
6 C3 -1.0437 0.8711 1.2189 C.3 1 UNK -0.0417
7 C4 1.5636 0.3730 0.0002 C.3 1 UNK 0.0841
8 H 3.5323 0.4382 -0.0249 H 1 UNK 0.2096
9 H1 0.5924 -1.3395 -0.8066 H 1 UNK 0.0837
10 H2 0.5802 -1.2655 0.9376 H 1 UNK 0.0837
11 H3 -0.8878 0.1812 -2.1223 H 1 UNK 0.0778
12 H4 -0.2389 1.5619 -1.2704 H 1 UNK 0.0778
13 H5 -1.9633 1.2803 -1.2928 H 1 UNK 0.0778
14 H6 -1.8525 -1.7233 -0.8496 H 1 UNK 0.0778
15 H7 -2.9280 -0.6241 -0.0200 H 1 UNK 0.0778
16 H8 -1.8818 -1.6813 0.8970 H 1 UNK 0.0778
17 H9 -0.2809 1.6214 1.2137 H 1 UNK 0.0778
18 H10 -0.9590 0.2825 2.1085 H 1 UNK 0.0778
19 H11 -2.0052 1.3398 1.1915 H 1 UNK 0.0778
20 H12 1.4515 0.9610 -0.8867 H 1 UNK 0.0610
21 H13 1.4725 1.0025 0.8606 H 1 UNK 0.0610
@<TRIPOS>BOND
1 1 7 1
2 2 3 1
3 2 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 1 8 1
8 3 9 1
9 3 10 1
10 4 11 1
11 4 12 1
12 4 13 1
13 5 14 1
14 5 15 1
15 5 16 1
16 6 17 1
17 6 18 1
18 6 19 1
19 7 20 1
20 7 21 1
@<TRIPOS>MOLECULE
FDBD00016
25 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.7908 -1.6235 -0.3318 O.co2 1 UNK -0.5442
2 O1 -3.5637 0.2615 0.6609 O.co2 1 UNK -0.5442
3 N -1.5026 1.7690 -0.0718 N.4 1 UNK 0.2249
4 N1 4.8579 -0.3942 0.2918 N.4 1 UNK 0.2185
5 C 1.1674 0.3292 -0.3051 C.3 1 UNK -0.0428
6 C1 -0.1555 -0.2958 0.1586 C.3 1 UNK -0.0041
7 C2 2.4066 -0.3826 0.2435 C.3 1 UNK -0.0124
8 C3 -1.4135 0.3533 -0.4323 C.3 1 UNK 0.0160
9 C4 3.6883 0.3006 -0.2331 C.3 1 UNK -0.0354
10 C5 -2.6942 -0.3175 0.0195 C.2 1 UNK 0.0894
11 H -0.6513 2.2486 -0.3645 H 1 UNK 0.2001
12 H1 -1.6118 1.8563 0.9386 H 1 UNK 0.2001
13 H2 -2.3068 2.1887 -0.5382 H 1 UNK 0.2001
14 H3 5.7048 0.0719 -0.0338 H 1 UNK 0.1994
15 H4 4.8545 -1.3604 -0.0350 H 1 UNK 0.1994
16 H5 4.8326 -0.3801 1.3114 H 1 UNK 0.1994
17 H6 1.1917 1.3487 0.0187 H 1 UNK 0.0269
18 H7 1.2002 0.2400 -1.3709 H 1 UNK 0.0269
19 H8 -0.2074 -0.2137 1.2242 H 1 UNK 0.0324
20 H9 -0.1481 -1.3088 -0.1860 H 1 UNK 0.0324
21 H10 2.4050 -1.3978 -0.0945 H 1 UNK 0.0317
22 H11 2.3768 -0.3426 1.3123 H 1 UNK 0.0317
23 H12 -1.3152 0.2379 -1.4915 H 1 UNK 0.0914
24 H13 3.7194 0.2857 -1.3025 H 1 UNK 0.0813
25 H14 3.6961 1.3106 0.1200 H 1 UNK 0.0813
@<TRIPOS>BOND
1 1 10 ar
2 2 10 ar
3 3 8 1
4 4 9 1
5 5 6 1
6 5 7 1
7 6 8 1
8 7 9 1
9 8 10 1
10 3 11 1
11 3 12 1
12 3 13 1
13 4 14 1
14 4 15 1
15 4 16 1
16 5 17 1
17 5 18 1
18 6 19 1
19 6 20 1
20 7 21 1
21 7 22 1
22 8 23 1
23 9 24 1
24 9 25 1
@<TRIPOS>MOLECULE
FDBD00017
26 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.3027 -1.9535 -0.2040 O.co2 1 UNK -0.5442
2 O1 -3.4436 -0.5315 1.1465 O.co2 1 UNK -0.5442
3 N -2.8917 1.6021 -0.3339 N.4 1 UNK 0.2249
4 N1 1.9642 -0.2357 0.0497 N.pl3 1 UNK -0.1138
5 N2 3.9181 -1.4167 -0.3497 N.pl3 1 UNK -0.2893
6 N3 4.1368 0.7627 0.2805 N.pl3 1 UNK -0.2893
7 C -0.7698 0.4929 -0.8697 C.3 1 UNK -0.0013
8 C1 -0.1713 0.8748 0.4921 C.3 1 UNK -0.0132
9 C2 -2.2988 0.3560 -0.8131 C.3 1 UNK 0.0161
10 C3 1.3447 1.0326 0.4373 C.3 1 UNK 0.1049
11 C4 -2.7459 -0.7207 0.1586 C.2 1 UNK 0.0894
12 C5 3.2599 -0.2630 0.0056 C.cat 1 UNK 0.3765
13 H -2.6231 2.3667 -0.9533 H 1 UNK 0.2001
14 H1 -2.5582 1.7963 0.6103 H 1 UNK 0.2001
15 H2 -3.9078 1.5134 -0.3241 H 1 UNK 0.2001
16 H3 3.4055 -2.2273 -0.5720 H 1 UNK 0.2546
17 H4 4.9020 -1.4322 -0.3818 H 1 UNK 0.2546
18 H5 3.7932 1.6457 0.5479 H 1 UNK 0.2546
19 H6 5.1073 0.6130 0.2096 H 1 UNK 0.2546
20 H7 -0.3513 -0.4416 -1.1803 H 1 UNK 0.0325
21 H8 -0.5351 1.2738 -1.5625 H 1 UNK 0.0325
22 H9 -0.4117 0.1093 1.2000 H 1 UNK 0.0299
23 H10 -0.5873 1.8181 0.7783 H 1 UNK 0.0299
24 H11 -2.6130 0.1081 -1.8054 H 1 UNK 0.0914
25 H12 1.5973 1.7848 -0.2805 H 1 UNK 0.0693
26 H13 1.7041 1.3193 1.4035 H 1 UNK 0.0693
@<TRIPOS>BOND
1 1 11 ar
2 2 11 ar
3 3 9 1
4 4 10 1
5 4 12 2
6 5 12 1
7 6 12 1
8 7 8 1
9 7 9 1
10 8 10 1
11 9 11 1
12 3 13 1
13 3 14 1
14 3 15 1
15 5 16 1
16 5 17 1
17 6 18 1
18 6 19 1
19 7 20 1
20 7 21 1
21 8 22 1
22 8 23 1
23 9 24 1
24 10 25 1
25 10 26 1
@<TRIPOS>MOLECULE
FDBD00018
19 19 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.0932 -1.1066 0.6445 O.2 1 UNK -0.4948
2 O1 -1.3436 0.0892 -1.3863 O.3 1 UNK -0.3854
3 O2 0.8392 2.3901 0.2844 O.2 1 UNK -0.2847
4 O3 -3.8929 -0.2040 -0.3326 O.3 1 UNK -0.3923
5 O4 3.0220 0.5695 -0.6056 O.2 1 UNK -0.5020
6 O5 1.9915 -2.1560 -0.1376 O.3 1 UNK -0.7981
7 C -0.3397 0.2618 0.7853 C.3 1 UNK 0.1909
8 C1 -1.6059 0.4585 -0.0330 C.3 1 UNK 0.1222
9 C2 0.8212 1.0265 0.2887 C.2 1 UNK 0.2417
10 C3 -2.7464 -0.4082 0.4863 C.3 1 UNK 0.0741
11 C4 1.8077 0.2273 -0.1049 C.2 1 UNK 0.1852
12 C5 1.3536 -1.1481 0.1108 C.2 1 UNK 0.0641
13 H -0.6188 0.6315 -1.7348 H 1 UNK 0.2101
14 H1 -4.6239 -0.7528 -0.0081 H 1 UNK 0.2095
15 H2 3.2453 1.4727 -0.7168 H 1 UNK 0.2924
16 H3 -0.5986 0.5693 1.7769 H 1 UNK 0.0845
17 H4 -1.8938 1.4863 0.0414 H 1 UNK 0.0658
18 H5 -2.4591 -1.4383 0.4510 H 1 UNK 0.0584
19 H6 -2.9720 -0.1413 1.4976 H 1 UNK 0.0584
@<TRIPOS>BOND
1 1 7 1
2 1 12 1
3 2 8 1
4 3 9 2
5 4 10 1
6 5 11 1
7 6 12 0
8 7 8 1
9 7 9 1
10 8 10 1
11 9 11 0
12 11 12 2
13 2 13 1
14 4 14 1
15 5 15 1
16 7 16 1
17 8 17 1
18 10 18 1
19 10 19 1
@<TRIPOS>MOLECULE
FDBD00019
44 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 3.1077 0.3677 -0.0218 N.4 1 UNK 0.2271
2 N1 -3.1092 -0.3632 -0.0212 N.4 1 UNK 0.2271
3 N2 8.0341 0.3370 0.0499 N.4 1 UNK 0.2187
4 N3 -8.0357 -0.3745 0.0459 N.4 1 UNK 0.2187
5 C 0.6572 0.4524 -0.0399 C.3 1 UNK -0.0078
6 C1 -0.6266 -0.3840 -0.0368 C.3 1 UNK -0.0078
7 C2 1.8959 -0.4433 -0.0275 C.3 1 UNK -0.0335
8 C3 -1.9044 0.4577 -0.0213 C.3 1 UNK -0.0335
9 C4 4.2957 -0.4740 0.0003 C.3 1 UNK -0.0288
10 C5 -4.3043 0.4683 0.0039 C.3 1 UNK -0.0288
11 C6 5.5832 0.3529 0.0150 C.3 1 UNK 0.0275
12 C7 -5.5848 -0.3695 0.0133 C.3 1 UNK 0.0275
13 C8 6.8465 -0.5097 0.0194 C.3 1 UNK -0.0305
14 C9 -6.8554 0.4824 0.0208 C.3 1 UNK -0.0305
15 H 3.1060 0.9649 0.8051 H 1 UNK 0.2013
16 H1 3.1250 0.9340 -0.8700 H 1 UNK 0.2013
17 H2 -3.1035 -0.9647 0.8026 H 1 UNK 0.2013
18 H3 -3.1209 -0.9251 -0.8724 H 1 UNK 0.2013
19 H4 8.8692 -0.2486 0.0526 H 1 UNK 0.1994
20 H5 8.0198 0.9126 0.8919 H 1 UNK 0.1994
21 H6 8.0437 0.9391 -0.7734 H 1 UNK 0.1994
22 H7 -8.8758 0.2040 0.0507 H 1 UNK 0.1994
23 H8 -8.0172 -0.9542 0.8850 H 1 UNK 0.1994
24 H9 -8.0394 -0.9725 -0.7804 H 1 UNK 0.1994
25 H10 0.6692 1.0779 0.8282 H 1 UNK 0.0319
26 H11 0.6749 1.0456 -0.9302 H 1 UNK 0.0319
27 H12 -0.6219 -1.0082 0.8322 H 1 UNK 0.0319
28 H13 -0.6346 -0.9510 -0.9442 H 1 UNK 0.0319
29 H14 1.8783 -1.0576 0.8484 H 1 UNK 0.0814
30 H15 1.8912 -1.0554 -0.9051 H 1 UNK 0.0814
31 H16 -1.9038 1.0676 0.8579 H 1 UNK 0.0814
32 H17 -1.9145 1.0528 -0.9105 H 1 UNK 0.0814
33 H18 4.2946 -1.0962 -0.8702 H 1 UNK 0.0816
34 H19 4.2690 -1.0604 0.8949 H 1 UNK 0.0816
35 H20 -4.3076 1.0948 -0.8635 H 1 UNK 0.0816
36 H21 -4.2834 1.0505 0.9014 H 1 UNK 0.0816
37 H22 5.5853 0.9654 0.8924 H 1 UNK 0.0369
38 H23 5.5982 0.9385 -0.8804 H 1 UNK 0.0369
39 H24 -5.5825 -0.9863 0.8876 H 1 UNK 0.0369
40 H25 -5.5940 -0.9507 -0.8850 H 1 UNK 0.0369
41 H26 6.8403 -1.1412 0.8831 H 1 UNK 0.0815
42 H27 6.8654 -1.1060 -0.8688 H 1 UNK 0.0815
43 H28 -6.8554 1.1096 0.8877 H 1 UNK 0.0815
44 H29 -6.8785 1.0831 -0.8644 H 1 UNK 0.0815
@<TRIPOS>BOND
1 1 7 1
2 1 9 1
3 2 8 1
4 2 10 1
5 3 13 1
6 4 14 1
7 5 6 1
8 5 7 1
9 6 8 1
10 9 11 1
11 10 12 1
12 11 13 1
13 12 14 1
14 1 15 1
15 1 16 1
16 2 17 1
17 2 18 1
18 3 19 1
19 3 20 1
20 3 21 1
21 4 22 1
22 4 23 1
23 4 24 1
24 5 25 1
25 5 26 1
26 6 27 1
27 6 28 1
28 7 29 1
29 7 30 1
30 8 31 1
31 8 32 1
32 9 33 1
33 9 34 1
34 10 35 1
35 10 36 1
36 11 37 1
37 11 38 1
38 12 39 1
39 12 40 1
40 13 41 1
41 13 42 1
42 14 43 1
43 14 44 1
@<TRIPOS>MOLECULE
FDBD00020
15 14 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.8765 -1.7477 0.4612 O.co2 1 UNK -0.5442
2 O1 -2.5468 0.2085 -1.0110 O.co2 1 UNK -0.5496
3 O2 2.0079 -0.5891 -1.1272 O.co2 1 UNK -0.5442
4 O3 -1.8021 -0.7792 0.8987 O.co2 1 UNK -0.5496
5 N 1.7445 1.6788 0.4055 N.4 1 UNK 0.2252
6 C 0.7272 0.6375 0.5499 C.3 1 UNK 0.0212
7 C1 -0.5957 1.1159 -0.0613 C.3 1 UNK 0.0353
8 C2 1.2748 -0.5980 -0.1470 C.2 1 UNK 0.0897
9 C3 -1.6864 0.0732 0.0312 C.2 1 UNK 0.0475
10 H 1.4228 2.5337 0.8594 H 1 UNK 0.2001
11 H1 1.9071 1.8602 -0.5850 H 1 UNK 0.2001
12 H2 2.6129 1.3685 0.8414 H 1 UNK 0.2001
13 H3 0.5201 0.4110 1.5749 H 1 UNK 0.0918
14 H4 -0.4322 1.3510 -1.0923 H 1 UNK 0.0384
15 H5 -0.9180 1.9736 0.4914 H 1 UNK 0.0384
@<TRIPOS>BOND
1 1 8 ar
2 2 9 ar
3 3 8 ar
4 4 9 ar
5 5 6 1
6 6 7 1
7 6 8 1
8 7 9 1
9 5 10 1
10 5 11 1
11 5 12 1
12 6 13 1
13 7 14 1
14 7 15 1
@<TRIPOS>MOLECULE
FDBD00021
22 21 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.6884 -1.5615 0.7827 O.co2 1 UNK -0.5442
2 O1 2.1485 -0.6169 -1.2261 O.co2 1 UNK -0.5442
3 N 1.2965 1.8348 -0.4347 N.4 1 UNK 0.2249
4 N1 -3.6082 -0.4932 -0.7057 N.4 1 UNK 0.2185
5 C -0.3416 0.5599 0.9520 C.3 1 UNK 0.0005
6 C1 -1.2979 0.1323 -0.1704 C.3 1 UNK -0.0072
7 C2 1.1222 0.7429 0.5227 C.3 1 UNK 0.0162
8 C3 -2.7133 -0.0799 0.3687 C.3 1 UNK -0.0352
9 C4 1.7055 -0.5185 -0.0891 C.2 1 UNK 0.0894
10 H 0.9109 2.6944 -0.0439 H 1 UNK 0.2001
11 H1 0.8101 1.6075 -1.3019 H 1 UNK 0.2001
12 H2 2.2901 1.9640 -0.6259 H 1 UNK 0.2001
13 H3 -4.5472 -0.6308 -0.3320 H 1 UNK 0.1994
14 H4 -3.2721 -1.3668 -1.1110 H 1 UNK 0.1994
15 H5 -3.6312 0.2289 -1.4257 H 1 UNK 0.1994
16 H6 -0.3723 -0.1876 1.7170 H 1 UNK 0.0326
17 H7 -0.6787 1.5201 1.2827 H 1 UNK 0.0326
18 H8 -0.9463 -0.7821 -0.6006 H 1 UNK 0.0319
19 H9 -1.3261 0.9065 -0.9085 H 1 UNK 0.0319
20 H10 1.6442 0.9790 1.4264 H 1 UNK 0.0914
21 H11 -2.6935 -0.8386 1.1229 H 1 UNK 0.0813
22 H12 -3.0691 0.8402 0.7830 H 1 UNK 0.0813
@<TRIPOS>BOND
1 1 9 ar
2 2 9 ar
3 3 7 1
4 4 8 1
5 5 6 1
6 5 7 1
7 6 8 1
8 7 9 1
9 3 10 1
10 3 11 1
11 3 12 1
12 4 13 1
13 4 14 1
14 4 15 1
15 5 16 1
16 5 17 1
17 6 18 1
18 6 19 1
19 7 20 1
20 8 21 1
21 8 22 1
@<TRIPOS>MOLECULE
FDBD00022
20 19 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.1389 1.6370 0.5099 O.co2 1 UNK -0.5442
2 O1 -2.6773 0.2475 -1.1973 O.co2 1 UNK -0.5442
3 O2 2.9039 0.2551 1.0351 O.2 1 UNK -0.2760
4 N -1.4789 -1.8922 -0.0291 N.4 1 UNK 0.2249
5 N1 3.2441 0.1932 -1.2385 N.am 1 UNK -0.3293
6 C 0.1338 -0.2355 0.8758 C.3 1 UNK 0.0039
7 C1 -1.3424 -0.6086 0.6590 C.3 1 UNK 0.0164
8 C2 1.0032 -0.1458 -0.3839 C.3 1 UNK 0.0292
9 C3 -2.1158 0.4356 -0.1257 C.2 1 UNK 0.0894
10 C4 2.4683 0.1136 -0.1051 C.2 1 UNK 0.2107
11 H -0.9652 -2.6090 0.4834 H 1 UNK 0.2001
12 H1 -1.1018 -1.8135 -0.9736 H 1 UNK 0.2001
13 H2 -2.4648 -2.1492 -0.0769 H 1 UNK 0.2001
14 H3 4.2114 0.3596 -1.1622 H 1 UNK 0.1449
15 H4 2.8319 0.0838 -2.1258 H 1 UNK 0.1449
16 H5 0.5659 -0.9740 1.5183 H 1 UNK 0.0328
17 H6 0.1214 0.7530 1.2852 H 1 UNK 0.0328
18 H7 -1.7576 -0.6702 1.6432 H 1 UNK 0.0915
19 H8 0.6307 0.6508 -0.9935 H 1 UNK 0.0360
20 H9 0.9447 -1.0981 -0.8683 H 1 UNK 0.0360
@<TRIPOS>BOND
1 1 9 ar
2 2 9 ar
3 3 10 2
4 4 7 1
5 5 10 am
6 6 7 1
7 6 8 1
8 7 9 1
9 8 10 1
10 4 11 1
11 4 12 1
12 4 13 1
13 5 14 1
14 5 15 1
15 6 16 1
16 6 17 1
17 7 18 1
18 8 19 1
19 8 20 1
@<TRIPOS>MOLECULE
FDBD00023
36 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P 4.4798 1.6292 0.0623 P.3 1 UNK -0.0150
2 O 1.0170 -0.7489 1.0535 O.3 1 UNK -0.3093
3 O1 -0.7355 -2.8912 -1.2399 O.3 1 UNK -0.3803
4 O2 1.2625 -3.7185 0.4059 O.3 1 UNK -0.3862
5 O3 3.5092 0.4657 0.6332 O.3 1 UNK -0.3646
6 O4 3.6381 2.2634 -1.1644 O.3 1 UNK -0.5770
7 O5 5.6477 0.7934 -0.6808 O.3 1 UNK -0.5770
8 O6 4.9595 2.6141 1.0880 O.2 1 UNK -0.6377
9 N -1.0832 -0.0675 0.1845 N.ar 1 UNK -0.1333
10 N1 -1.7183 2.0201 -0.2812 N.ar 1 UNK -0.2989
11 N2 -3.2595 -1.1090 0.4687 N.ar 1 UNK -0.1731
12 N3 -5.0643 0.4999 0.1363 N.ar 1 UNK -0.2186
13 N4 -4.6558 2.7958 -0.4014 N.pl3 1 UNK -0.3412
14 C 0.2271 -1.9392 -0.8354 C.3 1 UNK 0.1728
15 C1 1.5341 -2.5673 -0.3934 C.3 1 UNK 0.1184
16 C2 -0.1975 -1.2041 0.4267 C.3 1 UNK 0.2980
17 C3 2.1325 -1.4814 0.4954 C.3 1 UNK 0.1174
18 C4 3.0125 -0.5046 -0.2719 C.3 1 UNK 0.0798
19 C5 -2.4498 -0.0704 0.2133 C.ar 1 UNK 0.3369
20 C6 -0.6922 1.2116 -0.1163 C.ar 1 UNK 0.2499
21 C7 -2.8231 1.2319 -0.0782 C.ar 1 UNK 0.1769
22 C8 -4.1874 1.5024 -0.1124 C.ar 1 UNK 0.1499
23 C9 -4.5533 -0.7255 0.4074 C.ar 1 UNK 0.1247
24 H -0.4302 -3.3377 -2.0451 H 1 UNK 0.2103
25 H1 0.8813 -4.4157 -0.1504 H 1 UNK 0.2100
26 H2 -1.6975 2.9794 -0.5017 H 1 UNK 0.1712
27 H3 -5.6235 2.9755 -0.4229 H 1 UNK 0.1438
28 H4 -4.0161 3.5220 -0.5824 H 1 UNK 0.1438
29 H5 0.3286 -1.3144 -1.6981 H 1 UNK 0.0716
30 H6 2.1628 -2.8718 -1.2039 H 1 UNK 0.0649
31 H7 -0.7631 -1.8733 1.0409 H 1 UNK 0.1445
32 H8 2.7514 -1.9427 1.2364 H 1 UNK 0.0648
33 H9 3.8294 -1.0310 -0.7197 H 1 UNK 0.0590
34 H10 2.4428 -0.0276 -1.0419 H 1 UNK 0.0590
35 H11 0.2928 1.5068 -0.2034 H 1 UNK 0.1600
36 H12 -5.2471 -1.4668 0.5922 H 1 UNK 0.1050
@<TRIPOS>BOND
1 1 5 1
2 1 6 1
3 1 7 1
4 1 8 2
5 2 16 1
6 2 17 1
7 3 14 1
8 4 15 1
9 5 18 1
10 9 16 1
11 9 19 ar
12 9 20 ar
13 10 20 ar
14 10 21 ar
15 11 19 ar
16 11 23 ar
17 12 22 ar
18 12 23 ar
19 13 22 1
20 14 15 1
21 14 16 1
22 15 17 1
23 17 18 1
24 19 21 ar
25 21 22 ar
26 3 24 1
27 4 25 1
28 10 26 1
29 13 27 1
30 13 28 1
31 14 29 1
32 15 30 1
33 16 31 1
34 17 32 1
35 18 33 1
36 18 34 1
37 20 35 1
38 23 36 1
@<TRIPOS>MOLECULE
FDBD00024
49 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.1813 -0.9790 -0.6113 O.co2 1 UNK -0.5498
2 O1 4.5798 0.2316 1.2706 O.co2 1 UNK -0.5498
3 C 0.7602 2.7874 0.0367 C.3 1 UNK -0.0530
4 C1 -0.6525 2.2005 0.1142 C.3 1 UNK -0.0528
5 C2 1.8161 1.7643 -0.3899 C.3 1 UNK -0.0527
6 C3 -1.6977 3.2044 0.6150 C.3 1 UNK -0.0496
7 C4 3.2191 2.3801 -0.3787 C.3 1 UNK -0.0480
8 C5 -3.0946 2.5857 0.7615 C.3 1 UNK -0.0348
9 C6 4.2931 1.3937 -0.8275 C.3 1 UNK -0.0132
10 C7 -3.7513 2.0080 -0.4639 C.2 1 UNK -0.0876
11 C8 4.3720 0.1808 0.0653 C.2 1 UNK 0.0417
12 C9 -4.1060 0.7309 -0.6733 C.2 1 UNK -0.0842
13 C10 -3.8919 -0.3667 0.3290 C.3 1 UNK -0.0165
14 C11 -3.7767 -1.7053 -0.3402 C.2 1 UNK -0.0839
15 C12 -2.6093 -2.2665 -0.6898 C.2 1 UNK -0.0839
16 C13 -1.2726 -1.6257 -0.4552 C.3 1 UNK -0.0165
17 C14 -0.7328 -1.9587 0.9051 C.2 1 UNK -0.0842
18 C15 0.0570 -3.0132 1.1573 C.2 1 UNK -0.0879
19 C16 0.5000 -3.9923 0.1107 C.3 1 UNK -0.0376
20 C17 1.8070 -3.5600 -0.5356 C.3 1 UNK -0.0618
21 H 1.0244 3.1664 1.0018 H 1 UNK 0.0265
22 H1 0.7444 3.5567 -0.7068 H 1 UNK 0.0265
23 H2 -0.6371 1.3643 0.7817 H 1 UNK 0.0265
24 H3 -0.9339 1.9176 -0.8786 H 1 UNK 0.0265
25 H4 1.5923 1.4233 -1.3791 H 1 UNK 0.0265
26 H5 1.7979 0.9490 0.3028 H 1 UNK 0.0265
27 H6 -1.7542 4.0150 -0.0812 H 1 UNK 0.0268
28 H7 -1.3884 3.5346 1.5846 H 1 UNK 0.0268
29 H8 3.4441 2.7034 0.6162 H 1 UNK 0.0269
30 H9 3.2207 3.1986 -1.0678 H 1 UNK 0.0269
31 H10 -3.7420 3.3504 1.1372 H 1 UNK 0.0307
32 H11 -2.9441 1.7425 1.4028 H 1 UNK 0.0307
33 H12 5.2410 1.8900 -0.8168 H 1 UNK 0.0325
34 H13 4.0361 1.0580 -1.8104 H 1 UNK 0.0325
35 H14 -3.9515 2.6696 -1.2302 H 1 UNK 0.0569
36 H15 -4.5505 0.4897 -1.5729 H 1 UNK 0.0572
37 H16 -4.7202 -0.3862 1.0060 H 1 UNK 0.0350
38 H17 -2.9787 -0.1719 0.8514 H 1 UNK 0.0350
39 H18 -4.6456 -2.2239 -0.5431 H 1 UNK 0.0572
40 H19 -2.6318 -3.1918 -1.1462 H 1 UNK 0.0572
41 H20 -1.3771 -0.5640 -0.5372 H 1 UNK 0.0350
42 H21 -0.5884 -1.9995 -1.1881 H 1 UNK 0.0350
43 H22 -0.9839 -1.3404 1.6923 H 1 UNK 0.0572
44 H23 0.3783 -3.1593 2.1271 H 1 UNK 0.0569
45 H24 -0.2555 -4.0610 -0.6439 H 1 UNK 0.0305
46 H25 0.6544 -4.9410 0.5808 H 1 UNK 0.0305
47 H26 1.6727 -2.6113 -1.0120 H 1 UNK 0.0233
48 H27 2.1021 -4.2862 -1.2639 H 1 UNK 0.0233
49 H28 2.5658 -3.4783 0.2143 H 1 UNK 0.0233
@<TRIPOS>BOND
1 1 11 ar
2 2 11 ar
3 3 4 1
4 3 5 1
5 4 6 1
6 5 7 1
7 6 8 1
8 7 9 1
9 8 10 1
10 9 11 1
11 10 12 2
12 12 13 1
13 13 14 1
14 14 15 2
15 15 16 1
16 16 17 1
17 17 18 2
18 18 19 1
19 19 20 1
20 3 21 1
21 3 22 1
22 4 23 1
23 4 24 1
24 5 25 1
25 5 26 1
26 6 27 1
27 6 28 1
28 7 29 1
29 7 30 1
30 8 31 1
31 8 32 1
32 9 33 1
33 9 34 1
34 10 35 1
35 12 36 1
36 13 37 1
37 13 38 1
38 14 39 1
39 15 40 1
40 16 41 1
41 16 42 1
42 17 43 1
43 18 44 1
44 19 45 1
45 19 46 1
46 20 47 1
47 20 48 1
48 20 49 1
@<TRIPOS>MOLECULE
FDBD00025
14 13 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.9164 1.0306 -0.2064 O.3 1 UNK -0.3890
2 O1 -0.9147 1.4730 0.6928 O.co2 1 UNK -0.5441
3 O2 -1.6876 0.0439 -0.8956 O.co2 1 UNK -0.5441
4 N -0.1783 -1.9614 0.3145 N.4 1 UNK 0.2266
5 C 0.2499 -0.5719 0.4674 C.3 1 UNK 0.0395
6 C1 1.5043 -0.3229 -0.3653 C.3 1 UNK 0.0922
7 C2 -0.8900 0.3087 -0.0075 C.2 1 UNK 0.0916
8 H 2.7137 1.1900 -0.7353 H 1 UNK 0.2097
9 H1 0.5677 -2.5833 0.6260 H 1 UNK 0.2001
10 H2 -0.3880 -2.1466 -0.6664 H 1 UNK 0.2001
11 H3 -1.0134 -2.1237 0.8772 H 1 UNK 0.2001
12 H4 0.4856 -0.3530 1.4879 H 1 UNK 0.0938
13 H5 2.2863 -0.9751 -0.0366 H 1 UNK 0.0618
14 H6 1.2923 -0.5132 -1.3967 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 1
2 2 7 ar
3 3 7 ar
4 4 5 1
5 5 6 1
6 5 7 1
7 1 8 1
8 4 9 1
9 4 10 1
10 4 11 1
11 5 12 1
12 6 13 1
13 6 14 1
@<TRIPOS>MOLECULE
FDBD00026
20 19 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.2858 0.9701 0.2797 S.3 1 UNK -0.1639
2 O -1.1607 1.6402 0.6921 O.co2 1 UNK -0.5442
3 O1 -2.5905 0.3693 -0.5240 O.co2 1 UNK -0.5442
4 N -1.3628 -1.8775 0.4986 N.4 1 UNK 0.2249
5 C 0.4156 -0.8111 -0.8013 C.3 1 UNK 0.0047
6 C1 -0.5662 -0.6533 0.3686 C.3 1 UNK 0.0167
7 C2 1.2656 0.4223 -1.1208 C.3 1 UNK -0.0011
8 C3 -1.5486 0.4754 0.1110 C.2 1 UNK 0.0894
9 C4 3.2617 -0.5355 0.4960 C.3 1 UNK -0.0181
10 H -0.7437 -2.6690 0.6736 H 1 UNK 0.2001
11 H1 -1.8836 -2.0374 -0.3637 H 1 UNK 0.2001
12 H2 -2.0152 -1.7776 1.2763 H 1 UNK 0.2001
13 H3 -0.1503 -1.0567 -1.6755 H 1 UNK 0.0332
14 H4 1.1051 -1.5738 -0.5049 H 1 UNK 0.0332
15 H5 0.0085 -0.4506 1.2481 H 1 UNK 0.0915
16 H6 1.9116 0.1872 -1.9408 H 1 UNK 0.0378
17 H7 0.5927 1.2204 -1.3557 H 1 UNK 0.0378
18 H8 3.9472 -0.4028 1.3068 H 1 UNK 0.0340
19 H9 3.8066 -0.7395 -0.4020 H 1 UNK 0.0340
20 H10 2.6091 -1.3557 0.7113 H 1 UNK 0.0340
@<TRIPOS>BOND
1 1 7 1
2 1 9 1
3 2 8 ar
4 3 8 ar
5 4 6 1
6 5 6 1
7 5 7 1
8 6 8 1
9 4 10 1
10 4 11 1
11 4 12 1
12 5 13 1
13 5 14 1
14 6 15 1
15 7 16 1
16 7 17 1
17 9 18 1
18 9 19 1
19 9 20 1
@<TRIPOS>MOLECULE
FDBD00027
24 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.7727 -1.6313 -0.9931 O.co2 1 UNK -0.5442
2 O1 4.2183 -0.6351 -0.3947 O.3 1 UNK -0.5068
3 O2 -3.4801 -1.1584 0.4234 O.co2 1 UNK -0.5442
4 N -3.2387 1.4947 -0.2351 N.4 1 UNK 0.2251
5 C -1.0493 1.0210 0.7633 C.3 1 UNK 0.0209
6 C1 -2.0479 0.6553 -0.3458 C.3 1 UNK 0.0200
7 C2 0.3618 0.5774 0.4529 C.ar 1 UNK -0.0414
8 C3 0.7803 -0.6798 0.8553 C.ar 1 UNK -0.0549
9 C4 1.2077 1.4373 -0.2276 C.ar 1 UNK -0.0549
10 C5 -2.5197 -0.7846 -0.2378 C.2 1 UNK 0.0897
11 C6 2.0827 -1.0891 0.5690 C.ar 1 UNK -0.0199
12 C7 2.5101 1.0280 -0.5141 C.ar 1 UNK -0.0199
13 C8 2.9476 -0.2353 -0.1158 C.ar 1 UNK 0.1169
14 H 4.5118 -1.4837 -0.1270 H 1 UNK 0.2921
15 H1 -2.9701 2.4764 -0.3024 H 1 UNK 0.2001
16 H2 -3.6907 1.3268 0.6637 H 1 UNK 0.2001
17 H3 -3.8865 1.2669 -0.9893 H 1 UNK 0.2001
18 H4 -1.3624 0.5524 1.6729 H 1 UNK 0.0372
19 H5 -1.0396 2.0876 0.8481 H 1 UNK 0.0372
20 H6 -1.5387 0.8002 -1.2756 H 1 UNK 0.0918
21 H7 0.1357 -1.3070 1.3614 H 1 UNK 0.0621
22 H8 0.8781 2.3707 -0.5195 H 1 UNK 0.0621
23 H9 2.4064 -2.0236 0.8638 H 1 UNK 0.0654
24 H10 3.1499 1.6597 -1.0207 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 10 ar
2 2 13 1
3 3 10 ar
4 4 6 1
5 5 6 1
6 5 7 1
7 6 10 1
8 7 8 ar
9 7 9 ar
10 8 11 ar
11 9 12 ar
12 11 13 ar
13 12 13 ar
14 2 14 1
15 4 15 1
16 4 16 1
17 4 17 1
18 5 18 1
19 5 19 1
20 6 20 1
21 8 21 1
22 9 22 1
23 11 23 1
24 12 24 1
@<TRIPOS>MOLECULE
FDBD00028
74 76 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 8.5802 1.9693 0.3112 O.3 1 UNK -0.3891
2 O1 -8.3492 -0.6615 0.3249 O.3 1 UNK -0.3914
3 O2 -5.2374 1.0590 -2.1172 O.3 1 UNK -0.3871
4 C 0.9694 -1.1350 -0.3477 C.3 1 UNK -0.0225
5 C1 2.3210 -0.3907 -0.4735 C.3 1 UNK -0.0325
6 C2 0.2252 -0.1553 0.5931 C.3 1 UNK -0.0139
7 C3 1.9175 1.0959 -0.6069 C.3 1 UNK -0.0489
8 C4 0.4896 1.2113 -0.0419 C.3 1 UNK -0.0457
9 C5 1.0621 -2.5069 0.3505 C.3 1 UNK -0.0465
10 C6 3.2498 -0.8550 -1.5861 C.3 1 UNK -0.0405
11 C7 -1.1626 -0.6449 0.9066 C.2 1 UNK -0.0659
12 C8 0.2825 -1.2990 -1.7279 C.3 1 UNK -0.0588
13 C9 -0.3273 -3.0399 0.7450 C.3 1 UNK -0.0488
14 C10 -1.1671 -2.0233 1.5355 C.3 1 UNK -0.0312
15 C11 4.5436 -0.0180 -1.6752 C.3 1 UNK -0.0501
16 C12 3.5515 -2.3498 -1.4529 C.3 1 UNK -0.0621
17 C13 -2.2919 0.0386 0.6755 C.2 1 UNK -0.0620
18 C14 5.3896 0.0171 -0.3959 C.3 1 UNK -0.0502
19 C15 6.6192 0.9139 -0.5799 C.3 1 UNK -0.0245
20 C16 -3.6025 -0.4674 0.9998 C.2 1 UNK -0.0582
21 C17 7.5105 1.0829 0.6676 C.3 1 UNK 0.0605
22 C18 -4.7341 0.2167 0.7685 C.2 1 UNK -0.0399
23 C19 -6.0915 -0.3615 1.0813 C.3 1 UNK -0.0011
24 C20 6.7647 1.7446 1.8269 C.3 1 UNK -0.0363
25 C21 8.1362 -0.2367 1.1241 C.3 1 UNK -0.0363
26 C22 -4.7496 1.5468 0.1631 C.2 1 UNK -0.0229
27 C23 -7.0558 -0.2452 -0.1015 C.3 1 UNK 0.0619
28 C24 -5.7364 1.7403 -0.9652 C.3 1 UNK 0.0822
29 C25 -7.1250 1.1990 -0.6101 C.3 1 UNK 0.0037
30 C26 -3.9821 2.5548 0.6085 C.2 1 UNK -0.0928
31 H 8.2128 2.8174 0.0167 H 1 UNK 0.2101
32 H1 -8.3049 -1.5755 0.6467 H 1 UNK 0.2098
33 H2 -4.3583 1.4028 -2.3407 H 1 UNK 0.2102
34 H3 2.9299 -0.5949 0.3823 H 1 UNK 0.0309
35 H4 0.5600 -0.0748 1.6062 H 1 UNK 0.0351
36 H5 1.9339 1.3930 -1.6347 H 1 UNK 0.0268
37 H6 2.5966 1.7311 -0.0776 H 1 UNK 0.0268
38 H7 0.4336 1.9879 0.6920 H 1 UNK 0.0271
39 H8 -0.2298 1.4596 -0.7940 H 1 UNK 0.0271
40 H9 1.6587 -2.4072 1.2331 H 1 UNK 0.0271
41 H10 1.5035 -3.2006 -0.3343 H 1 UNK 0.0271
42 H11 2.7334 -0.6981 -2.5100 H 1 UNK 0.0301
43 H12 0.2193 -0.3460 -2.2103 H 1 UNK 0.0235
44 H13 -0.7019 -1.6957 -1.5915 H 1 UNK 0.0235
45 H14 0.8560 -1.9685 -2.3344 H 1 UNK 0.0235
46 H15 -0.1970 -3.9144 1.3477 H 1 UNK 0.0268
47 H16 -0.8552 -3.2499 -0.1617 H 1 UNK 0.0268
48 H17 -2.1765 -2.3752 1.5811 H 1 UNK 0.0310
49 H18 -0.7339 -1.9350 2.5099 H 1 UNK 0.0310
50 H19 4.2710 0.9875 -1.9192 H 1 UNK 0.0268
51 H20 5.1510 -0.4894 -2.4194 H 1 UNK 0.0268
52 H21 4.0689 -2.5287 -0.5336 H 1 UNK 0.0233
53 H22 4.1622 -2.6649 -2.2730 H 1 UNK 0.0233
54 H23 2.6342 -2.9007 -1.4590 H 1 UNK 0.0233
55 H24 -2.2199 0.9733 0.2441 H 1 UNK 0.0617
56 H25 5.7118 -0.9759 -0.1612 H 1 UNK 0.0266
57 H26 4.7926 0.4130 0.3989 H 1 UNK 0.0266
58 H27 6.2783 1.8842 -0.8754 H 1 UNK 0.0293
59 H28 7.2292 0.4292 -1.3133 H 1 UNK 0.0293
60 H29 -3.6742 -1.4021 1.4313 H 1 UNK 0.0620
61 H30 -6.5056 0.1637 1.9165 H 1 UNK 0.0338
62 H31 -5.9634 -1.4011 1.2998 H 1 UNK 0.0338
63 H32 6.3327 2.6652 1.4940 H 1 UNK 0.0257
64 H33 7.4490 1.9401 2.6259 H 1 UNK 0.0257
65 H34 5.9905 1.0916 2.1720 H 1 UNK 0.0257
66 H35 8.6542 -0.6883 0.3040 H 1 UNK 0.0257
67 H36 7.3668 -0.8965 1.4668 H 1 UNK 0.0257
68 H37 8.8252 -0.0480 1.9207 H 1 UNK 0.0257
69 H38 -6.7067 -0.8649 -0.9009 H 1 UNK 0.0597
70 H39 -5.8413 2.7884 -1.1531 H 1 UNK 0.0644
71 H40 -7.5531 1.8154 0.1526 H 1 UNK 0.0318
72 H41 -7.7256 1.2131 -1.4955 H 1 UNK 0.0318
73 H42 -3.3165 2.3943 1.3807 H 1 UNK 0.0538
74 H43 -4.0579 3.4899 0.1786 H 1 UNK 0.0538
@<TRIPOS>BOND
1 1 21 1
2 2 27 1
3 3 28 1
4 4 5 1
5 4 6 1
6 4 9 1
7 4 12 1
8 5 7 1
9 5 10 1
10 6 8 1
11 6 11 1
12 7 8 1
13 9 13 1
14 10 15 1
15 10 16 1
16 11 14 1
17 11 17 2
18 13 14 1
19 15 18 1
20 17 20 1
21 18 19 1
22 19 21 1
23 20 22 2
24 21 24 1
25 21 25 1
26 22 23 1
27 22 26 1
28 23 27 1
29 26 28 1
30 26 30 2
31 27 29 1
32 28 29 1
33 1 31 1
34 2 32 1
35 3 33 1
36 5 34 1
37 6 35 1
38 7 36 1
39 7 37 1
40 8 38 1
41 8 39 1
42 9 40 1
43 9 41 1
44 10 42 1
45 12 43 1
46 12 44 1
47 12 45 1
48 13 46 1
49 13 47 1
50 14 48 1
51 14 49 1
52 15 50 1
53 15 51 1
54 16 52 1
55 16 53 1
56 16 54 1
57 17 55 1
58 18 56 1
59 18 57 1
60 19 58 1
61 19 59 1
62 20 60 1
63 23 61 1
64 23 62 1
65 24 63 1
66 24 64 1
67 24 65 1
68 25 66 1
69 25 67 1
70 25 68 1
71 27 69 1
72 28 70 1
73 29 71 1
74 29 72 1
75 30 73 1
76 30 74 1
@<TRIPOS>MOLECULE
FDBD00029
98 99 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 12.7495 2.9245 -2.1525 O.3 1 UNK -0.3877
2 O1 -14.9659 -0.5872 -0.7537 O.3 1 UNK -0.3914
3 C 11.7528 1.0022 0.9326 C.3 1 UNK -0.0223
4 C1 11.1332 -0.1448 0.0579 C.3 1 UNK 0.0035
5 C2 12.0155 2.2351 0.0381 C.3 1 UNK -0.0172
6 C3 12.9325 1.9264 -1.1515 C.3 1 UNK 0.0741
7 C4 11.9017 -0.3660 -1.2393 C.2 1 UNK -0.0668
8 C5 -11.2140 -1.1667 -0.7248 C.3 1 UNK -0.0076
9 C6 13.0756 0.5159 1.5743 C.3 1 UNK -0.0589
10 C7 10.8200 1.4122 2.0927 C.3 1 UNK -0.0589
11 C8 -12.7009 -1.3054 -1.1454 C.3 1 UNK -0.0174
12 C9 12.6979 0.5803 -1.7700 C.2 1 UNK -0.0563
13 C10 -13.6203 -0.4226 -0.3167 C.3 1 UNK 0.0597
14 C11 -10.8178 0.3142 -0.5176 C.2 1 UNK -0.0426
15 C12 9.6770 0.0764 -0.2602 C.2 1 UNK -0.0762
16 C13 -13.2296 1.0387 -0.4913 C.3 1 UNK -0.0053
17 C14 -11.7398 1.3066 -0.4398 C.2 1 UNK -0.0665
18 C15 -10.3878 -1.8392 -1.8481 C.3 1 UNK -0.0557
19 C16 -10.9894 -1.9513 0.5880 C.3 1 UNK -0.0557
20 C17 11.7423 -1.7085 -1.8984 C.3 1 UNK -0.0431
21 C18 8.6972 -0.7498 0.1403 C.2 1 UNK -0.0622
22 C19 -9.3928 0.5702 -0.3856 C.2 1 UNK -0.0579
23 C20 -11.4407 2.7807 -0.2917 C.3 1 UNK -0.0431
24 C21 7.2624 -0.6073 -0.1251 C.2 1 UNK -0.0507
25 C22 -8.8801 1.4366 0.5005 C.2 1 UNK -0.0586
26 C23 6.8271 0.5861 -0.9393 C.3 1 UNK -0.0397
27 C24 -7.4624 1.7320 0.6410 C.2 1 UNK -0.0504
28 C25 6.4255 -1.5475 0.3646 C.2 1 UNK -0.0588
29 C26 -7.1688 3.1836 0.9138 C.3 1 UNK -0.0397
30 C27 -6.4628 0.8308 0.5710 C.2 1 UNK -0.0588
31 C28 4.9839 -1.6031 0.2297 C.2 1 UNK -0.0613
32 C29 -5.0376 1.0548 0.7012 C.2 1 UNK -0.0613
33 C30 4.2391 -2.5883 0.7586 C.2 1 UNK -0.0588
34 C31 2.7884 -2.6674 0.6563 C.2 1 UNK -0.0504
35 C32 -4.0431 0.1534 0.6309 C.2 1 UNK -0.0588
36 C33 -2.6046 0.3726 0.7612 C.2 1 UNK -0.0504
37 C34 2.2761 -4.0584 0.3905 C.3 1 UNK -0.0397
38 C35 1.9368 -1.6269 0.7584 C.2 1 UNK -0.0588
39 C36 -1.7295 -0.6483 0.6646 C.2 1 UNK -0.0588
40 C37 -2.2514 1.8082 1.0477 C.3 1 UNK -0.0397
41 C38 0.4911 -1.6708 0.6616 C.2 1 UNK -0.0615
42 C39 -0.2866 -0.5822 0.7754 C.2 1 UNK -0.0615
43 H 12.8984 3.8015 -1.7657 H 1 UNK 0.2102
44 H1 -15.2290 -1.5149 -0.6481 H 1 UNK 0.2098
45 H2 11.2140 -1.0230 0.6638 H 1 UNK 0.0393
46 H3 12.4737 2.9971 0.6334 H 1 UNK 0.0299
47 H4 11.0728 2.5509 -0.3574 H 1 UNK 0.0299
48 H5 13.9314 1.9218 -0.7681 H 1 UNK 0.0638
49 H6 13.7574 0.2195 0.8048 H 1 UNK 0.0235
50 H7 12.8760 -0.3178 2.2146 H 1 UNK 0.0235
51 H8 13.5073 1.3100 2.1469 H 1 UNK 0.0235
52 H9 9.8880 1.7571 1.6961 H 1 UNK 0.0235
53 H10 11.2784 2.1957 2.6591 H 1 UNK 0.0235
54 H11 10.6471 0.5679 2.7268 H 1 UNK 0.0235
55 H12 -12.9997 -2.3253 -1.0215 H 1 UNK 0.0298
56 H13 -12.7824 -0.9953 -2.1662 H 1 UNK 0.0298
57 H14 13.1772 0.3663 -2.6585 H 1 UNK 0.0597
58 H15 -13.5315 -0.7030 0.7121 H 1 UNK 0.0596
59 H16 9.4190 0.9071 -0.8155 H 1 UNK 0.0578
60 H17 -13.6969 1.6039 0.2879 H 1 UNK 0.0335
61 H18 -13.5538 1.3230 -1.4706 H 1 UNK 0.0335
62 H19 -10.5328 -1.3069 -2.7649 H 1 UNK 0.0238
63 H20 -10.7092 -2.8526 -1.9693 H 1 UNK 0.0238
64 H21 -9.3504 -1.8229 -1.5864 H 1 UNK 0.0238
65 H22 -11.5547 -1.4982 1.3755 H 1 UNK 0.0238
66 H23 -9.9497 -1.9346 0.8401 H 1 UNK 0.0238
67 H24 -11.3084 -2.9642 0.4572 H 1 UNK 0.0238
68 H25 11.0716 -2.3112 -1.3224 H 1 UNK 0.0275
69 H26 12.6950 -2.1921 -1.9578 H 1 UNK 0.0275
70 H27 11.3469 -1.5773 -2.8840 H 1 UNK 0.0275
71 H28 8.9846 -1.5722 0.6935 H 1 UNK 0.0617
72 H29 -8.7435 0.0599 -1.0045 H 1 UNK 0.0621
73 H30 -10.3814 2.9282 -0.2593 H 1 UNK 0.0275
74 H31 -11.8794 3.1444 0.6139 H 1 UNK 0.0275
75 H32 -11.8496 3.3131 -1.1249 H 1 UNK 0.0275
76 H33 -9.5371 1.9281 1.1264 H 1 UNK 0.0620
77 H34 7.6840 1.1712 -1.2008 H 1 UNK 0.0278
78 H35 6.1500 1.1825 -0.3641 H 1 UNK 0.0278
79 H36 6.3386 0.2510 -1.8303 H 1 UNK 0.0278
80 H37 6.8637 -2.3155 0.8967 H 1 UNK 0.0620
81 H38 -8.0852 3.7357 0.9311 H 1 UNK 0.0278
82 H39 -6.5341 3.5699 0.1438 H 1 UNK 0.0278
83 H40 -6.6784 3.2766 1.8603 H 1 UNK 0.0278
84 H41 -6.7501 -0.1460 0.4027 H 1 UNK 0.0620
85 H42 4.5083 -0.8529 -0.2958 H 1 UNK 0.0618
86 H43 -4.7490 2.0312 0.8694 H 1 UNK 0.0618
87 H44 4.7274 -3.3390 1.2715 H 1 UNK 0.0620
88 H45 -4.3341 -0.8223 0.4627 H 1 UNK 0.0620
89 H46 3.1002 -4.7393 0.3446 H 1 UNK 0.0278
90 H47 1.7494 -4.0726 -0.5408 H 1 UNK 0.0278
91 H48 1.6147 -4.3516 1.1788 H 1 UNK 0.0278
92 H49 2.3596 -0.7000 0.9231 H 1 UNK 0.0620
93 H50 -2.1330 -1.5824 0.4923 H 1 UNK 0.0620
94 H51 -3.1439 2.3981 1.0667 H 1 UNK 0.0278
95 H52 -1.5982 2.1742 0.2833 H 1 UNK 0.0278
96 H53 -1.7612 1.8724 1.9966 H 1 UNK 0.0278
97 H54 0.0376 -2.5831 0.4972 H 1 UNK 0.0618
98 H55 0.1587 0.3327 0.9477 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 1
2 2 13 1
3 3 4 1
4 3 5 1
5 3 9 1
6 3 10 1
7 4 7 1
8 4 15 1
9 5 6 1
10 6 12 1
11 7 12 2
12 7 20 1
13 8 11 1
14 8 14 1
15 8 18 1
16 8 19 1
17 11 13 1
18 13 16 1
19 14 17 2
20 14 22 1
21 15 21 2
22 16 17 1
23 17 23 1
24 21 24 1
25 22 25 2
26 24 26 1
27 24 28 2
28 25 27 1
29 27 29 1
30 27 30 2
31 28 31 1
32 30 32 1
33 31 33 2
34 32 35 2
35 33 34 1
36 34 37 1
37 34 38 2
38 35 36 1
39 36 39 2
40 36 40 1
41 38 41 1
42 39 42 1
43 41 42 2
44 1 43 1
45 2 44 1
46 4 45 1
47 5 46 1
48 5 47 1
49 6 48 1
50 9 49 1
51 9 50 1
52 9 51 1
53 10 52 1
54 10 53 1
55 10 54 1
56 11 55 1
57 11 56 1
58 12 57 1
59 13 58 1
60 15 59 1
61 16 60 1
62 16 61 1
63 18 62 1
64 18 63 1
65 18 64 1
66 19 65 1
67 19 66 1
68 19 67 1
69 20 68 1
70 20 69 1
71 20 70 1
72 21 71 1
73 22 72 1
74 23 73 1
75 23 74 1
76 23 75 1
77 25 76 1
78 26 77 1
79 26 78 1
80 26 79 1
81 28 80 1
82 29 81 1
83 29 82 1
84 29 83 1
85 30 84 1
86 31 85 1
87 32 86 1
88 33 87 1
89 35 88 1
90 37 89 1
91 37 90 1
92 37 91 1
93 38 92 1
94 39 93 1
95 40 94 1
96 40 95 1
97 40 96 1
98 41 97 1
99 42 98 1
@<TRIPOS>MOLECULE
FDBD00030
26 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.4126 -0.2308 0.9457 S.3 1 UNK -0.0869
2 S1 0.4167 -0.2255 -0.9335 S.3 1 UNK -0.0869
3 O -3.2409 -1.5942 -1.0036 O.co2 1 UNK -0.5441
4 O1 3.2471 -1.5935 1.0015 O.co2 1 UNK -0.5441
5 O2 -4.0463 -0.8876 0.9959 O.co2 1 UNK -0.5441
6 O3 4.0421 -0.8862 -1.0019 O.co2 1 UNK -0.5441
7 N -3.7666 1.6853 -0.4069 N.4 1 UNK 0.2255
8 N1 3.7656 1.6866 0.4017 N.4 1 UNK 0.2255
9 C -2.7275 0.6575 -0.3169 C.3 1 UNK 0.0259
10 C1 2.7276 0.6574 0.3168 C.3 1 UNK 0.0259
11 C2 -1.7150 1.0301 0.7677 C.3 1 UNK 0.0522
12 C3 1.7095 1.0285 -0.7631 C.3 1 UNK 0.0522
13 C4 -3.4158 -0.6642 -0.0311 C.2 1 UNK 0.0902
14 C5 3.4162 -0.6634 0.0279 C.2 1 UNK 0.0902
15 H -3.3350 2.5893 -0.5991 H 1 UNK 0.2001
16 H1 -4.2756 1.7324 0.4758 H 1 UNK 0.2001
17 H2 -4.4130 1.4502 -1.1601 H 1 UNK 0.2001
18 H3 3.3336 2.5900 0.5958 H 1 UNK 0.2001
19 H4 4.2703 1.7343 -0.4834 H 1 UNK 0.2001
20 H5 4.4160 1.4525 1.1518 H 1 UNK 0.2001
21 H6 -2.1787 0.5761 -1.2318 H 1 UNK 0.0923
22 H7 2.1833 0.5753 1.2344 H 1 UNK 0.0923
23 H8 -1.2596 1.9633 0.5095 H 1 UNK 0.0444
24 H9 -2.2378 1.0996 1.6987 H 1 UNK 0.0444
25 H10 1.2542 1.9612 -0.5030 H 1 UNK 0.0444
26 H11 2.2278 1.0984 -1.6966 H 1 UNK 0.0444
@<TRIPOS>BOND
1 1 2 1
2 1 11 1
3 2 12 1
4 3 13 ar
5 4 14 ar
6 5 13 ar
7 6 14 ar
8 7 9 1
9 8 10 1
10 9 11 1
11 9 13 1
12 10 12 1
13 10 14 1
14 7 15 1
15 7 16 1
16 7 17 1
17 8 18 1
18 8 19 1
19 8 20 1
20 9 21 1
21 10 22 1
22 11 23 1
23 11 24 1
24 12 25 1
25 12 26 1
@<TRIPOS>MOLECULE
FDBD00031
12 11 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.8998 -0.8740 0.0114 O.co2 1 UNK -0.5498
2 O1 -2.8946 0.8812 0.0123 O.co2 1 UNK -0.5498
3 O2 2.1380 1.2670 -0.0078 O.co2 1 UNK -0.5498
4 O3 -2.1461 -1.2651 -0.0121 O.co2 1 UNK -0.5498
5 C 0.5381 -0.5438 0.0053 C.3 1 UNK -0.0081
6 C1 -0.5344 0.5341 -0.0057 C.3 1 UNK -0.0081
7 C2 1.9192 0.0626 -0.0050 C.2 1 UNK 0.0421
8 C3 -1.9199 -0.0620 0.0016 C.2 1 UNK 0.0421
9 H 0.4214 -1.1615 -0.8606 H 1 UNK 0.0328
10 H1 0.4283 -1.1227 0.8985 H 1 UNK 0.0328
11 H2 -0.4178 1.1312 -0.8859 H 1 UNK 0.0328
12 H3 -0.4209 1.1286 0.8767 H 1 UNK 0.0328
@<TRIPOS>BOND
1 1 7 ar
2 2 8 ar
3 3 7 ar
4 4 8 ar
5 5 6 1
6 5 7 1
7 6 8 1
8 5 9 1
9 5 10 1
10 6 11 1
11 6 12 1
@<TRIPOS>MOLECULE
FDBD00032
48 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.5771 1.7039 0.6395 O.3 1 UNK -0.3828
2 O1 3.7723 -0.2458 -1.5605 O.3 1 UNK -0.3864
3 O2 5.7180 1.2430 -0.2447 O.3 1 UNK -0.3869
4 O3 5.5145 0.0984 2.2992 O.3 1 UNK -0.3924
5 O4 -4.6591 1.6319 1.0671 O.2 1 UNK -0.2119
6 O5 -1.5992 4.6697 -0.5235 O.2 1 UNK -0.1976
7 N -0.3946 0.1687 -0.6768 N.ar 1 UNK -0.1715
8 N1 -2.9293 -0.3520 0.4768 N.ar 1 UNK -0.2245
9 N2 -1.0056 2.4739 -0.6013 N.am 1 UNK -0.1701
10 N3 -3.1235 3.1865 0.2663 N.am 1 UNK -0.0933
11 C 1.9687 0.5944 -0.1701 C.3 1 UNK 0.1424
12 C1 0.9205 0.4004 -1.2722 C.3 1 UNK 0.1812
13 C2 3.3813 0.8488 -0.7328 C.3 1 UNK 0.1149
14 C3 4.4430 1.0385 0.3673 C.3 1 UNK 0.1066
15 C4 -0.7744 -1.1628 -0.3984 C.ar 1 UNK 0.2351
16 C5 -1.2594 1.2169 -0.3852 C.ar 1 UNK 0.3187
17 C6 -2.0408 -1.3962 0.1756 C.ar 1 UNK 0.1364
18 C7 0.0439 -2.2771 -0.6628 C.ar 1 UNK 0.0151
19 C8 -2.5894 0.8705 0.2258 C.ar 1 UNK 0.2673
20 C9 4.5400 -0.1709 1.2962 C.3 1 UNK 0.0727
21 C10 -0.3785 -3.5763 -0.3690 C.ar 1 UNK -0.0412
22 C11 -2.4555 -2.7049 0.4666 C.ar 1 UNK -0.0267
23 C12 -1.6286 -3.7907 0.1958 C.ar 1 UNK -0.0451
24 C13 -3.5852 1.9285 0.5726 C.2 1 UNK 0.4440
25 C14 0.5333 -4.7204 -0.6716 C.3 1 UNK -0.0392
26 C15 -2.1039 -5.1680 0.5210 C.3 1 UNK -0.0394
27 C16 -1.8857 3.4912 -0.3009 C.2 1 UNK 0.4904
28 H 0.6884 1.5469 0.9952 H 1 UNK 0.2102
29 H1 3.1111 -0.3759 -2.2582 H 1 UNK 0.2100
30 H2 5.6726 2.0087 -0.8384 H 1 UNK 0.2100
31 H3 5.5843 -0.6638 2.8951 H 1 UNK 0.2095
32 H4 -0.1379 2.7117 -1.0011 H 1 UNK 0.1667
33 H5 -3.7217 3.9426 0.4656 H 1 UNK 0.4523
34 H6 2.0147 -0.3085 0.4023 H 1 UNK 0.0684
35 H7 0.8829 1.2776 -1.8838 H 1 UNK 0.1059
36 H8 1.1902 -0.4464 -1.8681 H 1 UNK 0.1059
37 H9 3.3286 1.7584 -1.2939 H 1 UNK 0.0648
38 H10 4.1507 1.8846 0.9534 H 1 UNK 0.0643
39 H11 0.9754 -2.1315 -1.0825 H 1 UNK 0.0687
40 H12 3.5902 -0.3485 1.7559 H 1 UNK 0.0584
41 H13 4.8239 -1.0376 0.7366 H 1 UNK 0.0584
42 H14 -3.3848 -2.8639 0.8864 H 1 UNK 0.0644
43 H15 1.4410 -4.3495 -1.0998 H 1 UNK 0.0278
44 H16 0.0569 -5.3827 -1.3639 H 1 UNK 0.0278
45 H17 0.7550 -5.2485 0.2322 H 1 UNK 0.0278
46 H18 -1.3507 -5.8783 0.2507 H 1 UNK 0.0278
47 H19 -3.0008 -5.3740 -0.0250 H 1 UNK 0.0278
48 H20 -2.3009 -5.2389 1.5703 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 11 1
2 2 13 1
3 3 14 1
4 4 20 1
5 5 24 2
6 6 27 2
7 7 12 1
8 7 15 ar
9 7 16 ar
10 8 17 ar
11 8 19 ar
12 9 16 1
13 9 27 am
14 10 24 am
15 10 27 am
16 11 12 1
17 11 13 1
18 13 14 1
19 14 20 1
20 15 17 ar
21 15 18 ar
22 16 19 ar
23 17 22 ar
24 18 21 ar
25 19 24 1
26 21 23 ar
27 21 25 1
28 22 23 ar
29 23 26 1
30 1 28 1
31 2 29 1
32 3 30 1
33 4 31 1
34 9 32 1
35 10 33 1
36 11 34 1
37 12 35 1
38 12 36 1
39 13 37 1
40 14 38 1
41 18 39 1
42 20 40 1
43 20 41 1
44 22 42 1
45 25 43 1
46 25 44 1
47 25 45 1
48 26 46 1
49 26 47 1
50 26 48 1
@<TRIPOS>MOLECULE
FDBD00033
30 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.1772 -1.9466 -1.5356 O.3 1 UNK -0.3869
2 O1 2.2519 -0.7915 -1.7485 O.3 1 UNK -0.3865
3 O2 2.9003 1.6528 -0.5812 O.3 1 UNK -0.3869
4 O3 3.3321 0.8585 2.0117 O.3 1 UNK -0.3924
5 O4 -1.6057 -2.5615 1.5041 O.2 1 UNK -0.2990
6 O5 -2.6384 1.6002 1.2077 O.2 1 UNK -0.2761
7 N -1.7137 0.3464 -0.5227 N.am 1 UNK -0.3036
8 C 0.2766 -1.1425 -0.4375 C.3 1 UNK 0.1083
9 C1 1.2528 -0.0879 -0.9977 C.3 1 UNK 0.1111
10 C2 -0.9535 -0.5756 0.2833 C.3 1 UNK 0.1067
11 C3 1.9450 0.7991 0.0507 C.3 1 UNK 0.1065
12 C4 2.6923 -0.0265 1.0973 C.3 1 UNK 0.0727
13 C5 -1.9080 -1.6759 0.7079 C.2 1 UNK 0.1430
14 C6 -2.4943 1.3597 0.0119 C.2 1 UNK 0.2105
15 C7 -3.1602 2.1916 -1.0513 C.3 1 UNK 0.0122
16 H 0.5879 -2.3146 -2.0047 H 1 UNK 0.2100
17 H1 1.8218 -1.3533 -2.4121 H 1 UNK 0.2100
18 H2 2.4564 2.1926 -1.2539 H 1 UNK 0.2100
19 H3 3.8095 0.3429 2.6804 H 1 UNK 0.2095
20 H4 -1.6767 0.2518 -1.5019 H 1 UNK 0.1495
21 H5 0.8201 -1.6945 0.3006 H 1 UNK 0.0643
22 H6 0.6710 0.5887 -1.5881 H 1 UNK 0.0646
23 H7 -0.5520 -0.0607 1.1310 H 1 UNK 0.0601
24 H8 1.1736 1.3653 0.5295 H 1 UNK 0.0643
25 H9 2.0003 -0.6493 1.6247 H 1 UNK 0.0584
26 H10 3.4234 -0.6436 0.6181 H 1 UNK 0.0584
27 H11 -2.8592 -1.6807 0.3077 H 1 UNK 0.1047
28 H12 -3.7485 2.9566 -0.5892 H 1 UNK 0.0322
29 H13 -3.7918 1.5679 -1.6487 H 1 UNK 0.0322
30 H14 -2.4136 2.6417 -1.6717 H 1 UNK 0.0322
@<TRIPOS>BOND
1 1 8 1
2 2 9 1
3 3 11 1
4 4 12 1
5 5 13 2
6 6 14 2
7 7 10 1
8 7 14 am
9 8 9 1
10 8 10 1
11 9 11 1
12 10 13 1
13 11 12 1
14 14 15 1
15 1 16 1
16 2 17 1
17 3 18 1
18 4 19 1
19 7 20 1
20 8 21 1
21 9 22 1
22 10 23 1
23 11 24 1
24 12 25 1
25 12 26 1
26 13 27 1
27 15 28 1
28 15 29 1
29 15 30 1
@<TRIPOS>MOLECULE
FDBD00034
36 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.7509 -1.5088 -2.1175 S.3 1 UNK -0.1759
2 O 1.2983 2.0308 -0.8892 O.2 1 UNK -0.2758
3 O1 -2.1637 -0.2769 1.4389 O.2 1 UNK -0.2737
4 O2 4.4181 -2.0946 0.9251 O.co2 1 UNK -0.5442
5 O3 5.7469 -1.3999 -0.7759 O.co2 1 UNK -0.5442
6 O4 -4.9838 -1.1600 -0.5671 O.co2 1 UNK -0.5482
7 O5 -6.6057 -0.8539 0.9897 O.co2 1 UNK -0.5482
8 N -0.0140 0.2979 -0.0702 N.am 1 UNK -0.3033
9 N1 6.0965 1.0018 0.5309 N.4 1 UNK 0.2249
10 N2 -3.6061 0.9555 0.1037 N.am 1 UNK -0.3085
11 C 3.6846 0.9528 0.1116 C.3 1 UNK 0.0039
12 C1 2.3556 0.2273 0.3324 C.3 1 UNK 0.0294
13 C2 -1.2834 0.7853 -0.5578 C.3 1 UNK 0.1081
14 C3 4.8663 0.2491 0.7881 C.3 1 UNK 0.0164
15 C4 1.1809 0.9707 -0.2805 C.2 1 UNK 0.2138
16 C5 -1.5867 0.3012 -1.9779 C.3 1 UNK 0.0177
17 C6 -2.3722 0.4241 0.4507 C.2 1 UNK 0.2344
18 C7 5.0800 -1.1415 0.2183 C.2 1 UNK 0.0894
19 C8 -4.7985 0.7329 0.8876 C.3 1 UNK 0.0512
20 C9 -5.5621 -0.4936 0.4591 C.2 1 UNK 0.0588
21 H -2.0185 -1.8415 -3.4088 H 1 UNK 0.1017
22 H1 0.0040 -0.5481 0.4330 H 1 UNK 0.1495
23 H2 5.9991 1.9483 0.8985 H 1 UNK 0.2001
24 H3 6.2660 1.0431 -0.4741 H 1 UNK 0.2001
25 H4 6.8809 0.5381 0.9892 H 1 UNK 0.2001
26 H5 -3.6714 1.5064 -0.7096 H 1 UNK 0.1491
27 H6 3.6035 1.9429 0.5091 H 1 UNK 0.0328
28 H7 3.8753 0.9615 -0.9412 H 1 UNK 0.0328
29 H8 2.1886 0.1288 1.3847 H 1 UNK 0.0360
30 H9 2.4222 -0.7279 -0.1452 H 1 UNK 0.0360
31 H10 -1.2448 1.8513 -0.6417 H 1 UNK 0.0603
32 H11 4.6456 0.1893 1.8334 H 1 UNK 0.0915
33 H12 -2.5041 0.7491 -2.2985 H 1 UNK 0.0397
34 H13 -0.7564 0.5873 -2.5891 H 1 UNK 0.0397
35 H14 -5.4374 1.5853 0.7867 H 1 UNK 0.0523
36 H15 -4.4923 0.5823 1.9017 H 1 UNK 0.0523
@<TRIPOS>BOND
1 1 16 1
2 2 15 2
3 3 17 2
4 4 18 ar
5 5 18 ar
6 6 20 ar
7 7 20 ar
8 8 13 1
9 8 15 am
10 9 14 1
11 10 17 am
12 10 19 1
13 11 12 1
14 11 14 1
15 12 15 1
16 13 16 1
17 13 17 1
18 14 18 1
19 19 20 1
20 1 21 1
21 8 22 1
22 9 23 1
23 9 24 1
24 9 25 1
25 10 26 1
26 11 27 1
27 11 28 1
28 12 29 1
29 12 30 1
30 13 31 1
31 14 32 1
32 16 33 1
33 16 34 1
34 19 35 1
35 19 36 1
@<TRIPOS>MOLECULE
FDBD00035
48 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P -1.2434 -2.9429 -0.3646 P.3 1 UNK 0.2129
2 O 0.9628 0.7538 -0.0505 O.3 1 UNK -0.4555
3 O1 -0.0672 -1.8406 -0.2443 O.3 1 UNK -0.3236
4 O2 3.6211 0.0785 0.3634 O.3 1 UNK -0.4608
5 O3 -2.6148 -2.1204 -0.1129 O.3 1 UNK -0.3214
6 O4 -1.2648 -3.2755 -1.9486 O.3 1 UNK -0.4373
7 O5 -1.0650 -4.1491 0.5123 O.2 1 UNK -0.5172
8 O6 -0.0108 2.0365 1.6017 O.2 1 UNK -0.2508
9 O7 5.1278 -1.5369 -0.3027 O.2 1 UNK -0.2509
10 O8 -3.6295 -0.2913 1.8371 O.co2 1 UNK -0.5441
11 O9 -4.3064 1.6634 0.8966 O.co2 1 UNK -0.5441
12 N -4.7720 0.4823 -1.4965 N.4 1 UNK 0.2266
13 C 1.3096 -0.2378 0.9218 C.3 1 UNK 0.1604
14 C1 0.1670 -1.2415 1.0260 C.3 1 UNK 0.0951
15 C2 2.6003 -0.9083 0.4695 C.3 1 UNK 0.1315
16 C3 0.0091 2.7888 -0.7111 C.3 1 UNK 0.0447
17 C4 0.3003 1.8459 0.4341 C.2 1 UNK 0.3075
18 C5 -0.7560 4.0273 -0.2513 C.3 1 UNK -0.0458
19 C6 -2.8984 -0.9620 -0.8789 C.3 1 UNK 0.1028
20 C7 -4.2420 -0.3833 -0.4443 C.3 1 UNK 0.0402
21 C8 -1.0146 4.9829 -1.4047 C.3 1 UNK -0.0648
22 C9 4.8495 -0.3758 -0.0365 C.2 1 UNK 0.3069
23 C10 5.8120 0.7869 -0.0988 C.3 1 UNK 0.0421
24 C11 -4.0800 0.4654 0.8022 C.2 1 UNK 0.0916
25 C12 7.2055 0.3535 -0.5190 C.3 1 UNK -0.0552
26 H -4.8937 -0.0587 -2.3526 H 1 UNK 0.2001
27 H1 -4.1199 1.2477 -1.6677 H 1 UNK 0.2001
28 H2 -5.6722 0.8618 -1.2033 H 1 UNK 0.2001
29 H3 1.4634 0.1944 1.8885 H 1 UNK 0.0792
30 H4 0.4248 -2.0007 1.7345 H 1 UNK 0.0602
31 H5 -0.7195 -0.7351 1.3462 H 1 UNK 0.0602
32 H6 2.8900 -1.6490 1.1853 H 1 UNK 0.0736
33 H7 2.4508 -1.3782 -0.4801 H 1 UNK 0.0736
34 H8 -0.5765 2.2729 -1.4431 H 1 UNK 0.0377
35 H9 0.9439 3.1106 -1.1203 H 1 UNK 0.0377
36 H10 -0.1818 4.5328 0.4968 H 1 UNK 0.0268
37 H11 -1.7001 3.7119 0.1413 H 1 UNK 0.0268
38 H12 -2.9401 -1.2213 -1.9162 H 1 UNK 0.0625
39 H13 -2.1292 -0.2344 -0.7247 H 1 UNK 0.0625
40 H14 -4.9037 -1.2016 -0.2508 H 1 UNK 0.0938
41 H15 -0.0812 5.3108 -1.8123 H 1 UNK 0.0230
42 H16 -1.5659 5.8287 -1.0503 H 1 UNK 0.0230
43 H17 -1.5788 4.4819 -2.1634 H 1 UNK 0.0230
44 H18 5.8688 1.2400 0.8689 H 1 UNK 0.0375
45 H19 5.4473 1.4775 -0.8302 H 1 UNK 0.0375
46 H20 7.5947 -0.3395 0.1974 H 1 UNK 0.0235
47 H21 7.8449 1.2099 -0.5707 H 1 UNK 0.0235
48 H22 7.1587 -0.1152 -1.4797 H 1 UNK 0.0235
@<TRIPOS>BOND
1 1 3 1
2 1 5 1
3 1 6 1
4 1 7 2
5 2 13 1
6 2 17 1
7 3 14 1
8 4 15 1
9 4 22 1
10 5 19 1
11 8 17 2
12 9 22 2
13 10 24 ar
14 11 24 ar
15 12 20 1
16 13 14 1
17 13 15 1
18 16 17 1
19 16 18 1
20 18 21 1
21 19 20 1
22 20 24 1
23 22 23 1
24 23 25 1
25 12 26 1
26 12 27 1
27 12 28 1
28 13 29 1
29 14 30 1
30 14 31 1
31 15 32 1
32 15 33 1
33 16 34 1
34 16 35 1
35 18 36 1
36 18 37 1
37 19 38 1
38 19 39 1
39 20 40 1
40 21 41 1
41 21 42 1
42 21 43 1
43 23 44 1
44 23 45 1
45 25 46 1
46 25 47 1
47 25 48 1
@<TRIPOS>MOLECULE
FDBD00036
10 9 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.6487 0.6571 -0.0104 O.co2 1 UNK -0.5444
2 O1 -0.4837 -1.2934 -0.0005 O.co2 1 UNK -0.5444
3 N 1.9006 -0.0812 -0.0090 N.4 1 UNK 0.2227
4 C 0.7341 0.7867 0.0079 C.3 1 UNK 0.0051
5 C1 -0.5023 -0.0691 0.0120 C.2 1 UNK 0.0862
6 H 2.7474 0.4874 -0.0119 H 1 UNK 0.1998
7 H1 1.8791 -0.6634 -0.8462 H 1 UNK 0.1998
8 H2 1.8936 -0.6764 0.8193 H 1 UNK 0.1998
9 H3 0.7371 1.4112 -0.8610 H 1 UNK 0.0878
10 H4 0.7524 1.4057 0.8805 H 1 UNK 0.0878
@<TRIPOS>BOND
1 1 5 ar
2 2 5 ar
3 3 4 1
4 4 5 1
5 3 6 1
6 3 7 1
7 3 8 1
8 4 9 1
9 4 10 1
@<TRIPOS>MOLECULE
FDBD00037
73 75 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 8.0473 -2.5448 -0.1733 O.3 1 UNK -0.3891
2 O1 -6.9060 -0.9022 -2.0754 O.3 1 UNK -0.3915
3 C 0.8687 1.4921 0.2510 C.3 1 UNK -0.0225
4 C1 2.1731 0.6854 0.4762 C.3 1 UNK -0.0325
5 C2 -0.0821 0.3345 -0.1429 C.3 1 UNK -0.0139
6 C3 1.7076 -0.5828 1.2218 C.3 1 UNK -0.0489
7 C4 0.2133 -0.7488 0.8993 C.3 1 UNK -0.0457
8 C5 0.9565 2.5162 -0.9054 C.3 1 UNK -0.0465
9 C6 3.3051 1.4103 1.1900 C.3 1 UNK -0.0405
10 C7 -1.4891 0.8177 -0.3792 C.2 1 UNK -0.0659
11 C8 0.4290 2.2253 1.5450 C.3 1 UNK -0.0588
12 C9 -0.2778 2.5123 -1.8281 C.3 1 UNK -0.0488
13 C10 -1.5887 2.1320 -1.1270 C.3 1 UNK -0.0312
14 C11 4.5403 0.5137 1.4192 C.3 1 UNK -0.0501
15 C12 3.6724 2.7013 0.4537 C.3 1 UNK -0.0621
16 C13 -2.5903 0.1615 0.0151 C.2 1 UNK -0.0620
17 C14 5.1521 -0.0945 0.1507 C.3 1 UNK -0.0502
18 C15 6.3366 -1.0033 0.4983 C.3 1 UNK -0.0245
19 C16 -3.9273 0.6402 -0.2337 C.2 1 UNK -0.0583
20 C17 6.9900 -1.7287 -0.6959 C.3 1 UNK 0.0605
21 C18 -5.0299 -0.0162 0.1608 C.2 1 UNK -0.0423
22 C19 -6.4181 0.4941 -0.1558 C.3 1 UNK -0.0013
23 C20 7.6098 -0.7582 -1.7035 C.3 1 UNK -0.0363
24 C21 6.0177 -2.6751 -1.4011 C.3 1 UNK -0.0363
25 C22 -4.9811 -1.2837 0.8827 C.2 1 UNK -0.0511
26 C23 -7.3250 -0.5910 -0.7481 C.3 1 UNK 0.0595
27 C24 -5.8748 -2.3677 0.3324 C.3 1 UNK -0.0256
28 C25 -7.3027 -1.8666 0.0965 C.3 1 UNK -0.0226
29 C26 -4.2265 -1.4732 1.9766 C.2 1 UNK -0.0952
30 H 8.6921 -1.9839 0.2855 H 1 UNK 0.2101
31 H1 -6.9183 -0.0966 -2.6156 H 1 UNK 0.2098
32 H2 2.6390 0.4815 -0.4652 H 1 UNK 0.0309
33 H3 0.0752 -0.1111 -1.1029 H 1 UNK 0.0351
34 H4 1.8483 -0.4655 2.2760 H 1 UNK 0.0268
35 H5 2.2690 -1.4412 0.9171 H 1 UNK 0.0268
36 H6 0.0197 -1.7215 0.4978 H 1 UNK 0.0271
37 H7 -0.4019 -0.6521 1.7694 H 1 UNK 0.0271
38 H8 1.8200 2.2879 -1.4946 H 1 UNK 0.0271
39 H9 1.0126 3.4877 -0.4605 H 1 UNK 0.0271
40 H10 2.9450 1.6702 2.1635 H 1 UNK 0.0301
41 H11 0.3662 1.5225 2.3494 H 1 UNK 0.0235
42 H12 -0.5284 2.6775 1.3909 H 1 UNK 0.0235
43 H13 1.1459 2.9817 1.7875 H 1 UNK 0.0235
44 H14 -0.1041 1.8109 -2.6173 H 1 UNK 0.0268
45 H15 -0.3991 3.5147 -2.1821 H 1 UNK 0.0268
46 H16 -1.8416 2.9042 -0.4308 H 1 UNK 0.0310
47 H17 -2.3392 2.0198 -1.8814 H 1 UNK 0.0310
48 H18 4.2510 -0.2892 2.0646 H 1 UNK 0.0268
49 H19 5.2938 1.1484 1.8366 H 1 UNK 0.0268
50 H20 4.0356 2.4632 -0.5242 H 1 UNK 0.0233
51 H21 4.4325 3.2196 1.0001 H 1 UNK 0.0233
52 H22 2.8058 3.3234 0.3706 H 1 UNK 0.0233
53 H23 -2.4749 -0.7302 0.5217 H 1 UNK 0.0617
54 H24 5.4909 0.6942 -0.4881 H 1 UNK 0.0266
55 H25 4.4049 -0.6796 -0.3435 H 1 UNK 0.0266
56 H26 5.9912 -1.7463 1.1864 H 1 UNK 0.0293
57 H27 7.0917 -0.3607 0.9005 H 1 UNK 0.0293
58 H28 -4.0425 1.5319 -0.7403 H 1 UNK 0.0620
59 H29 -6.3362 1.2947 -0.8610 H 1 UNK 0.0338
60 H30 -6.8604 0.8202 0.7623 H 1 UNK 0.0338
61 H31 8.2871 -0.1027 -1.1971 H 1 UNK 0.0257
62 H32 6.8359 -0.1827 -2.1669 H 1 UNK 0.0257
63 H33 8.1398 -1.3105 -2.4511 H 1 UNK 0.0257
64 H34 5.5922 -3.3474 -0.6856 H 1 UNK 0.0257
65 H35 6.5423 -3.2340 -2.1477 H 1 UNK 0.0257
66 H36 5.2383 -2.1062 -1.8635 H 1 UNK 0.0257
67 H37 -8.3244 -0.2088 -0.7566 H 1 UNK 0.0596
68 H38 -5.9038 -3.1790 1.0294 H 1 UNK 0.0314
69 H39 -5.4740 -2.6815 -0.6088 H 1 UNK 0.0314
70 H40 -7.8575 -2.6278 -0.4111 H 1 UNK 0.0293
71 H41 -7.7382 -1.6431 1.0480 H 1 UNK 0.0293
72 H42 -3.6257 -0.7110 2.3274 H 1 UNK 0.0538
73 H43 -4.2471 -2.3811 2.4668 H 1 UNK 0.0538
@<TRIPOS>BOND
1 1 20 1
2 2 26 1
3 3 4 1
4 3 5 1
5 3 8 1
6 3 11 1
7 4 6 1
8 4 9 1
9 5 7 1
10 5 10 1
11 6 7 1
12 8 12 1
13 9 14 1
14 9 15 1
15 10 13 1
16 10 16 2
17 12 13 1
18 14 17 1
19 16 19 1
20 17 18 1
21 18 20 1
22 19 21 2
23 20 23 1
24 20 24 1
25 21 22 1
26 21 25 1
27 22 26 1
28 25 27 1
29 25 29 2
30 26 28 1
31 27 28 1
32 1 30 1
33 2 31 1
34 4 32 1
35 5 33 1
36 6 34 1
37 6 35 1
38 7 36 1
39 7 37 1
40 8 38 1
41 8 39 1
42 9 40 1
43 11 41 1
44 11 42 1
45 11 43 1
46 12 44 1
47 12 45 1
48 13 46 1
49 13 47 1
50 14 48 1
51 14 49 1
52 15 50 1
53 15 51 1
54 15 52 1
55 16 53 1
56 17 54 1
57 17 55 1
58 18 56 1
59 18 57 1
60 19 58 1
61 22 59 1
62 22 60 1
63 23 61 1
64 23 62 1
65 23 63 1
66 24 64 1
67 24 65 1
68 24 66 1
69 26 67 1
70 27 68 1
71 27 69 1
72 28 70 1
73 28 71 1
74 29 72 1
75 29 73 1
@<TRIPOS>MOLECULE
FDBD00038
21 21 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.7192 1.7115 -0.3029 O.3 1 UNK -0.5043
2 O1 -3.0788 -0.9346 -0.8606 O.3 1 UNK -0.3903
3 O2 -0.6228 2.8601 0.3345 O.2 1 UNK -0.2956
4 N 1.1182 -1.8555 0.1619 N.ar 1 UNK -0.2562
5 C -0.9917 -0.6784 0.2503 C.ar 1 UNK 0.0096
6 C1 -0.3346 0.5297 0.0448 C.ar 1 UNK 0.0641
7 C2 1.0479 0.5466 -0.1021 C.ar 1 UNK 0.1483
8 C3 1.7219 -0.6622 -0.0363 C.ar 1 UNK 0.0801
9 C4 -2.4704 -0.7598 0.4136 C.3 1 UNK 0.0714
10 C5 -0.2264 -1.8325 0.3003 C.ar 1 UNK 0.0341
11 C6 3.2073 -0.7010 -0.1864 C.3 1 UNK -0.0188
12 C7 -1.0898 1.7760 -0.0173 C.2 1 UNK 0.1541
13 H 1.2499 2.5214 -0.3451 H 1 UNK 0.2922
14 H1 -4.0415 -0.9876 -0.7547 H 1 UNK 0.2098
15 H2 -2.7147 -1.5902 1.0425 H 1 UNK 0.0608
16 H3 -2.8304 0.1435 0.8601 H 1 UNK 0.0608
17 H4 -0.7129 -2.7298 0.4526 H 1 UNK 0.0833
18 H5 3.5474 -1.7125 -0.1081 H 1 UNK 0.0294
19 H6 3.6592 -0.1121 0.5842 H 1 UNK 0.0294
20 H7 3.4796 -0.3062 -1.1429 H 1 UNK 0.0294
21 H8 -2.0586 1.7482 -0.3718 H 1 UNK 0.1083
@<TRIPOS>BOND
1 1 7 1
2 2 9 1
3 3 12 2
4 4 8 ar
5 4 10 ar
6 5 6 ar
7 5 9 1
8 5 10 ar
9 6 7 ar
10 6 12 1
11 7 8 ar
12 8 11 1
13 1 13 1
14 2 14 1
15 9 15 1
16 9 16 1
17 10 17 1
18 11 18 1
19 11 19 1
20 11 20 1
21 12 21 1
@<TRIPOS>MOLECULE
FDBD00039
17 16 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.9551 -0.4391 -0.2970 O.co2 1 UNK -0.5466
2 O1 1.4662 0.0437 1.3508 O.co2 1 UNK -0.5466
3 N -0.5505 0.5168 -0.3703 N.pl3 1 UNK -0.2602
4 N1 -2.6825 0.0107 0.5093 N.pl3 1 UNK -0.2891
5 N2 -1.3674 -1.7387 -0.2336 N.pl3 1 UNK -0.1296
6 C 0.7512 0.1847 -0.9467 C.3 1 UNK 0.1064
7 C1 -0.7951 1.9372 -0.1268 C.3 1 UNK 0.0564
8 C2 -1.5112 -0.4512 -0.0468 C.cat 1 UNK 0.3786
9 C3 1.7341 -0.0641 0.1611 C.2 1 UNK 0.0753
10 H -2.8099 0.9755 0.6579 H 1 UNK 0.2547
11 H1 -3.3929 -0.6238 0.7585 H 1 UNK 0.2547
12 H2 -0.5371 -2.0889 -0.6300 H 1 UNK 0.3062
13 H3 1.0926 0.9985 -1.5517 H 1 UNK 0.0720
14 H4 0.6624 -0.6933 -1.5518 H 1 UNK 0.0720
15 H5 0.0557 2.5047 -0.4413 H 1 UNK 0.0620
16 H6 -0.9635 2.0962 0.9178 H 1 UNK 0.0620
17 H7 -1.6566 2.2505 -0.6787 H 1 UNK 0.0620
@<TRIPOS>BOND
1 1 9 ar
2 2 9 ar
3 3 6 1
4 3 7 1
5 3 8 1
6 4 8 1
7 5 8 2
8 6 9 1
9 4 10 1
10 4 11 1
11 5 12 1
12 6 13 1
13 6 14 1
14 7 15 1
15 7 16 1
16 7 17 1
@<TRIPOS>MOLECULE
FDBD00040
22 21 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.1033 -1.2860 1.2673 O.co2 1 UNK -0.5442
2 O1 1.5537 -1.0509 -0.9426 O.co2 1 UNK -0.5442
3 N 1.7313 1.7545 0.0120 N.4 1 UNK 0.2249
4 C -1.8021 0.1905 -0.4087 C.3 1 UNK -0.0413
5 C1 -0.5643 1.0793 -0.6494 C.3 1 UNK -0.0020
6 C2 0.6249 0.8408 0.2948 C.3 1 UNK 0.0162
7 C3 -2.3423 0.3183 1.0160 C.3 1 UNK -0.0625
8 C4 -1.4509 -1.2719 -0.6984 C.3 1 UNK -0.0625
9 C5 1.1464 -0.5747 0.1090 C.2 1 UNK 0.0894
10 H 1.4151 2.7173 0.1276 H 1 UNK 0.2001
11 H1 2.0514 1.6145 -0.9463 H 1 UNK 0.2001
12 H2 2.4990 1.5689 0.6574 H 1 UNK 0.2001
13 H3 -2.5709 0.5250 -1.0735 H 1 UNK 0.0297
14 H4 -0.8676 2.1000 -0.5438 H 1 UNK 0.0326
15 H5 -0.2127 0.8285 -1.6284 H 1 UNK 0.0326
16 H6 0.2751 1.0033 1.2929 H 1 UNK 0.0915
17 H7 -1.5971 -0.0087 1.7107 H 1 UNK 0.0232
18 H8 -3.2181 -0.2874 1.1210 H 1 UNK 0.0232
19 H9 -2.5897 1.3404 1.2133 H 1 UNK 0.0232
20 H10 -0.6819 -1.5937 -0.0276 H 1 UNK 0.0232
21 H11 -1.1053 -1.3627 -1.7070 H 1 UNK 0.0232
22 H12 -2.3201 -1.8810 -0.5630 H 1 UNK 0.0232
@<TRIPOS>BOND
1 1 9 ar
2 2 9 ar
3 3 6 1
4 4 5 1
5 4 7 1
6 4 8 1
7 5 6 1
8 6 9 1
9 3 10 1
10 3 11 1
11 3 12 1
12 4 13 1
13 5 14 1
14 5 15 1
15 6 16 1
16 7 17 1
17 7 18 1
18 7 19 1
19 8 20 1
20 8 21 1
21 8 22 1
@<TRIPOS>MOLECULE
FDBD00041
36 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.4762 -0.8154 1.7282 O.co2 1 UNK -0.5442
2 O1 2.5598 -1.9472 0.0879 O.co2 1 UNK -0.5442
3 N -1.6474 2.0044 0.5482 N.4 1 UNK 0.2296
4 N1 3.8759 0.3655 -0.5832 N.4 1 UNK 0.2249
5 C 0.1475 1.1323 -0.4236 C.3 1 UNK 0.0125
6 C1 1.5065 0.9845 -0.9830 C.3 1 UNK 0.0038
7 C2 -0.8667 0.1349 -0.3859 C.3 1 UNK 0.0098
8 C3 2.5601 0.4881 0.0402 C.3 1 UNK 0.0164
9 C4 -1.9823 0.7078 0.2286 C.3 1 UNK -0.0193
10 C5 -0.3625 2.2702 0.1579 C.3 1 UNK -0.0299
11 C6 -0.9431 -1.2045 -0.8169 C.3 1 UNK -0.0447
12 C7 -3.1751 0.0055 0.4346 C.3 1 UNK -0.0094
13 C8 2.2083 -0.8852 0.5860 C.2 1 UNK 0.0894
14 C9 -2.1298 -1.9193 -0.6176 C.3 1 UNK -0.0524
15 C10 -3.2274 -1.3216 -0.0012 C.3 1 UNK -0.0480
16 H -1.7269 2.1342 1.5568 H 1 UNK 0.2016
17 H1 -2.2808 2.6409 0.0644 H 1 UNK 0.2016
18 H2 4.1560 1.2683 -0.9664 H 1 UNK 0.2001
19 H3 3.8337 -0.3240 -1.3336 H 1 UNK 0.2001
20 H4 4.5565 0.0666 0.1152 H 1 UNK 0.2001
21 H5 1.1197 0.9773 -0.8427 H 1 UNK 0.0359
22 H6 1.8221 1.9366 -1.3556 H 1 UNK 0.0328
23 H7 1.4459 0.2408 -1.7499 H 1 UNK 0.0328
24 H8 -0.2383 -0.5845 -0.8680 H 1 UNK 0.0360
25 H9 2.5717 1.2117 0.8284 H 1 UNK 0.0915
26 H10 -2.9903 0.5500 0.5509 H 1 UNK 0.0853
27 H11 0.2276 2.5392 1.0090 H 1 UNK 0.0817
28 H12 -0.3451 3.0835 -0.5372 H 1 UNK 0.0817
29 H13 -0.1668 -1.7402 -0.3116 H 1 UNK 0.0270
30 H14 -0.8642 -1.1341 -1.8817 H 1 UNK 0.0270
31 H15 -3.9525 0.5394 -0.0708 H 1 UNK 0.0320
32 H16 -3.2760 -0.0532 1.4982 H 1 UNK 0.0320
33 H17 -1.8756 -2.7740 -0.0262 H 1 UNK 0.0265
34 H18 -2.4784 -2.0841 -1.6157 H 1 UNK 0.0265
35 H19 -4.0371 -1.3810 -0.6981 H 1 UNK 0.0267
36 H20 -3.3075 -1.8670 0.9159 H 1 UNK 0.0267
@<TRIPOS>BOND
1 1 13 ar
2 2 13 ar
3 3 9 1
4 3 10 1
5 4 8 1
6 5 6 1
7 5 7 1
8 5 10 1
9 6 8 1
10 7 9 1
11 7 11 1
12 8 13 1
13 9 12 1
14 11 14 1
15 12 15 1
16 14 15 1
17 3 16 1
18 3 17 1
19 4 18 1
20 4 19 1
21 4 20 1
22 5 21 1
23 6 22 1
24 6 23 1
25 7 24 1
26 8 25 1
27 9 26 1
28 10 27 1
29 10 28 1
30 11 29 1
31 11 30 1
32 12 31 1
33 12 32 1
34 14 33 1
35 14 34 1
36 15 35 1
37 15 36 1
@<TRIPOS>MOLECULE
FDBD00042
14 13 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.2268 1.1231 0.0436 S.3 1 UNK -0.1723
2 O -1.3649 1.1718 0.9125 O.co2 1 UNK -0.5441
3 O1 -1.1766 0.4956 -1.2446 O.co2 1 UNK -0.5441
4 N -0.4351 -1.9834 0.1592 N.4 1 UNK 0.2255
5 C 0.1262 -0.6592 0.4341 C.3 1 UNK 0.0249
6 C1 1.4925 -0.5194 -0.2399 C.3 1 UNK 0.0391
7 C2 -0.8690 0.3716 -0.0649 C.2 1 UNK 0.0901
8 H 3.4358 1.1921 -0.5753 H 1 UNK 0.1018
9 H1 0.2125 -2.7013 0.4841 H 1 UNK 0.2001
10 H2 -0.5832 -2.0882 -0.8445 H 1 UNK 0.2001
11 H3 -1.3256 -2.0831 0.6465 H 1 UNK 0.2001
12 H4 0.2862 -0.5130 1.4819 H 1 UNK 0.0923
13 H5 2.1506 -1.2650 0.1549 H 1 UNK 0.0433
14 H6 1.3559 -0.6434 -1.2939 H 1 UNK 0.0433
@<TRIPOS>BOND
1 1 6 1
2 2 7 ar
3 3 7 ar
4 4 5 1
5 5 6 1
6 5 7 1
7 1 8 1
8 4 9 1
9 4 10 1
10 4 11 1
11 5 12 1
12 6 13 1
13 6 14 1
@<TRIPOS>MOLECULE
FDBD00043
35 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.9482 -1.4031 1.1960 S.2 1 UNK -0.0273
2 O 6.4560 0.0914 0.4466 O.3 1 UNK -0.3947
3 N 0.6647 -0.1068 -0.4941 N.ar 1 UNK -0.1903
4 N1 -3.7201 -0.8639 0.0404 N.ar 1 UNK -0.2176
5 N2 -3.3468 1.4253 0.6944 N.ar 1 UNK -0.2400
6 N3 -2.1229 -2.0011 -1.2937 N.pl3 1 UNK -0.3427
7 C 1.8552 0.5579 -0.4189 C.ar 1 UNK 0.1915
8 C1 -0.4220 0.3112 -1.3825 C.3 1 UNK 0.1811
9 C2 2.7054 -0.0313 0.4863 C.ar 1 UNK 0.0636
10 C3 4.0761 0.3463 0.8836 C.3 1 UNK 0.0079
11 C4 -1.7205 0.2785 -0.6599 C.ar 1 UNK 0.0747
12 C5 0.5294 -1.1531 0.2735 C.ar 1 UNK 0.2109
13 C6 2.0649 1.7455 -1.2600 C.3 1 UNK 0.0216
14 C7 5.1629 -0.3197 0.0205 C.3 1 UNK 0.0489
15 C8 -2.5409 -0.8301 -0.6145 C.ar 1 UNK 0.1289
16 C9 -2.1791 1.3888 0.0193 C.ar 1 UNK 0.0421
17 C10 -4.0566 0.2813 0.6640 C.ar 1 UNK 0.1280
18 C11 -5.3540 0.2828 1.3990 C.3 1 UNK -0.0046
19 H 7.1294 -0.3357 -0.1057 H 1 UNK 0.2094
20 H1 -2.6879 -2.8072 -1.2785 H 1 UNK 0.1437
21 H2 -1.2674 -2.0087 -1.7809 H 1 UNK 0.1437
22 H3 -0.4677 -0.3523 -2.2207 H 1 UNK 0.1087
23 H4 -0.2342 1.3105 -1.7158 H 1 UNK 0.1087
24 H5 4.2266 0.0571 1.9027 H 1 UNK 0.0343
25 H6 4.1664 1.4039 0.7483 H 1 UNK 0.0343
26 H7 -0.3141 -1.7460 0.3179 H 1 UNK 0.1462
27 H8 1.1901 1.9239 -1.8497 H 1 UNK 0.0336
28 H9 2.9028 1.5822 -1.9052 H 1 UNK 0.0336
29 H10 2.2545 2.5947 -0.6372 H 1 UNK 0.0336
30 H11 5.0831 -1.3828 0.1117 H 1 UNK 0.0560
31 H12 5.0241 -0.0265 -0.9992 H 1 UNK 0.0560
32 H13 -1.5955 2.2399 0.0104 H 1 UNK 0.0836
33 H14 -5.8205 -0.6752 1.3011 H 1 UNK 0.0308
34 H15 -5.9951 1.0352 0.9894 H 1 UNK 0.0308
35 H16 -5.1774 0.4895 2.4339 H 1 UNK 0.0308
@<TRIPOS>BOND
1 1 9 ar
2 1 12 ar
3 2 14 1
4 3 7 ar
5 3 8 1
6 3 12 ar
7 4 15 ar
8 4 17 ar
9 5 16 ar
10 5 17 ar
11 6 15 1
12 7 9 ar
13 7 13 1
14 8 11 1
15 9 10 1
16 10 14 1
17 11 15 ar
18 11 16 ar
19 17 18 1
20 2 19 1
21 6 20 1
22 6 21 1
23 8 22 1
24 8 23 1
25 10 24 1
26 10 25 1
27 12 26 1
28 13 27 1
29 13 28 1
30 13 29 1
31 14 30 1
32 14 31 1
33 16 32 1
34 18 33 1
35 18 34 1
36 18 35 1
@<TRIPOS>MOLECULE
FDBD00044
73 75 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -7.4382 0.1154 -1.3372 O.3 1 UNK -0.3915
2 C 0.7927 1.4100 0.1344 C.3 1 UNK -0.0222
3 C1 2.0629 0.7278 -0.4350 C.3 1 UNK -0.0291
4 C2 -0.2912 0.6030 -0.6229 C.3 1 UNK -0.0139
5 C3 1.7055 -0.7731 -0.4594 C.3 1 UNK -0.0486
6 C4 0.1698 -0.8505 -0.4766 C.3 1 UNK -0.0457
7 C5 0.6743 2.9111 -0.2214 C.3 1 UNK -0.0465
8 C6 3.3702 1.0137 0.2900 C.3 1 UNK -0.0224
9 C7 -1.6831 1.0174 -0.2229 C.2 1 UNK -0.0659
10 C8 0.7070 1.2457 1.6742 C.3 1 UNK -0.0587
11 C9 -0.7369 3.3269 -0.6805 C.3 1 UNK -0.0488
12 C10 -1.8722 2.5108 -0.0483 C.3 1 UNK -0.0312
13 C11 3.6805 2.5125 0.2827 C.3 1 UNK -0.0587
14 C12 4.5039 0.2493 -0.3498 C.2 1 UNK -0.0846
15 C13 -2.7017 0.1652 -0.0372 C.2 1 UNK -0.0620
16 C14 5.2432 -0.6673 0.2938 C.2 1 UNK -0.0846
17 C15 -4.0287 0.5885 0.3347 C.2 1 UNK -0.0583
18 C16 6.3706 -1.4432 -0.3516 C.3 1 UNK -0.0234
19 C17 -5.0489 -0.2642 0.5208 C.2 1 UNK -0.0423
20 C18 7.7246 -1.1765 0.3659 C.3 1 UNK -0.0407
21 C19 -6.4393 0.2193 0.8683 C.3 1 UNK -0.0013
22 C20 5.9882 -2.9280 -0.3500 C.3 1 UNK -0.0587
23 C21 -4.9121 -1.7087 0.3635 C.2 1 UNK -0.0511
24 C22 -7.5217 -0.4125 -0.0149 C.3 1 UNK 0.0595
25 C23 -5.9720 -2.3622 -0.4887 C.3 1 UNK -0.0256
26 C24 -7.3830 -1.9351 -0.0735 C.3 1 UNK -0.0226
27 C25 8.1062 0.3086 0.3496 C.3 1 UNK -0.0621
28 C26 8.8688 -1.9847 -0.2635 C.3 1 UNK -0.0621
29 C27 -3.9393 -2.4195 0.9554 C.2 1 UNK -0.0952
30 H -7.5256 1.0810 -1.3060 H 1 UNK 0.2098
31 H1 2.2870 1.1300 -1.4009 H 1 UNK 0.0312
32 H2 -0.3858 0.7916 -1.6719 H 1 UNK 0.0351
33 H3 2.0913 -1.2601 0.4117 H 1 UNK 0.0268
34 H4 2.1292 -1.2601 -1.3128 H 1 UNK 0.0268
35 H5 -0.1691 -1.4389 -1.3035 H 1 UNK 0.0271
36 H6 -0.2222 -1.3127 0.4052 H 1 UNK 0.0271
37 H7 1.3641 3.1272 -1.0104 H 1 UNK 0.0271
38 H8 0.8896 3.4627 0.6698 H 1 UNK 0.0271
39 H9 3.2639 0.6939 1.3055 H 1 UNK 0.0343
40 H10 0.7883 0.2093 1.9274 H 1 UNK 0.0235
41 H11 -0.2311 1.6253 2.0217 H 1 UNK 0.0235
42 H12 1.5047 1.7892 2.1358 H 1 UNK 0.0235
43 H13 -0.7917 3.2104 -1.7427 H 1 UNK 0.0268
44 H14 -0.8756 4.3401 -0.3657 H 1 UNK 0.0268
45 H15 -1.9114 2.7313 0.9980 H 1 UNK 0.0310
46 H16 -2.7812 2.7825 -0.5430 H 1 UNK 0.0310
47 H17 3.7901 2.8491 -0.7270 H 1 UNK 0.0235
48 H18 4.5891 2.6912 0.8189 H 1 UNK 0.0235
49 H19 2.8793 3.0449 0.7512 H 1 UNK 0.0235
50 H20 4.7231 0.4428 -1.3395 H 1 UNK 0.0572
51 H21 -2.5270 -0.8436 -0.1669 H 1 UNK 0.0617
52 H22 5.0305 -0.8538 1.2863 H 1 UNK 0.0572
53 H23 -4.2031 1.5974 0.4643 H 1 UNK 0.0620
54 H24 6.5115 -1.1202 -1.3619 H 1 UNK 0.0343
55 H25 7.5827 -1.4878 1.3797 H 1 UNK 0.0301
56 H26 -6.4734 1.2816 0.7449 H 1 UNK 0.0338
57 H27 -6.6385 -0.0674 1.8797 H 1 UNK 0.0338
58 H28 5.8455 -3.2585 0.6576 H 1 UNK 0.0235
59 H29 6.7709 -3.4984 -0.8050 H 1 UNK 0.0235
60 H30 5.0813 -3.0633 -0.9015 H 1 UNK 0.0235
61 H31 -8.4714 -0.1760 0.4176 H 1 UNK 0.0596
62 H32 -5.8890 -3.4244 -0.3897 H 1 UNK 0.0314
63 H33 -5.8178 -2.0557 -1.5022 H 1 UNK 0.0314
64 H34 -8.0844 -2.3197 -0.7841 H 1 UNK 0.0293
65 H35 -7.5739 -2.3243 0.9047 H 1 UNK 0.0293
66 H36 8.2501 0.6288 -0.6612 H 1 UNK 0.0233
67 H37 9.0122 0.4501 0.9010 H 1 UNK 0.0233
68 H38 7.3225 0.8832 0.7976 H 1 UNK 0.0233
69 H39 9.0101 -1.6729 -1.2773 H 1 UNK 0.0233
70 H40 8.6241 -3.0261 -0.2415 H 1 UNK 0.0233
71 H41 9.7694 -1.8182 0.2897 H 1 UNK 0.0233
72 H42 -3.2292 -1.9419 1.5321 H 1 UNK 0.0538
73 H43 -3.9015 -3.4436 0.8337 H 1 UNK 0.0538
@<TRIPOS>BOND
1 1 24 1
2 2 3 1
3 2 4 1
4 2 7 1
5 2 10 1
6 3 5 1
7 3 8 1
8 4 6 1
9 4 9 1
10 5 6 1
11 7 11 1
12 8 13 1
13 8 14 1
14 9 12 1
15 9 15 2
16 11 12 1
17 14 16 2
18 15 17 1
19 16 18 1
20 17 19 2
21 18 20 1
22 18 22 1
23 19 21 1
24 19 23 1
25 20 27 1
26 20 28 1
27 21 24 1
28 23 25 1
29 23 29 2
30 24 26 1
31 25 26 1
32 1 30 1
33 3 31 1
34 4 32 1
35 5 33 1
36 5 34 1
37 6 35 1
38 6 36 1
39 7 37 1
40 7 38 1
41 8 39 1
42 10 40 1
43 10 41 1
44 10 42 1
45 11 43 1
46 11 44 1
47 12 45 1
48 12 46 1
49 13 47 1
50 13 48 1
51 13 49 1
52 14 50 1
53 15 51 1
54 16 52 1
55 17 53 1
56 18 54 1
57 20 55 1
58 21 56 1
59 21 57 1
60 22 58 1
61 22 59 1
62 22 60 1
63 24 61 1
64 25 62 1
65 25 63 1
66 26 64 1
67 26 65 1
68 27 66 1
69 27 67 1
70 27 68 1
71 28 69 1
72 28 70 1
73 28 71 1
74 29 72 1
75 29 73 1
@<TRIPOS>MOLECULE
FDBD00045
55 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -6.5426 0.6405 1.3325 O.co2 1 UNK -0.5498
2 O1 -5.6892 -0.3195 -0.5483 O.co2 1 UNK -0.5498
3 C -0.8584 1.5650 -0.9903 C.3 1 UNK -0.0528
4 C1 -1.9543 1.8038 0.0509 C.3 1 UNK -0.0527
5 C2 0.4405 2.3214 -0.6932 C.3 1 UNK -0.0496
6 C3 -3.2165 1.0014 -0.2823 C.3 1 UNK -0.0480
7 C4 1.5631 2.0243 -1.6949 C.3 1 UNK -0.0348
8 C5 -4.3188 1.1906 0.7556 C.3 1 UNK -0.0132
9 C6 0.2335 -3.5152 0.1157 C.3 1 UNK -0.0496
10 C7 0.8458 -2.7483 -1.0627 C.3 1 UNK -0.0530
11 C8 0.7577 -3.0415 1.4772 C.3 1 UNK -0.0348
12 C9 0.2825 -3.1741 -2.4208 C.3 1 UNK -0.0559
13 C10 2.8720 2.7349 -1.4674 C.2 1 UNK -0.0876
14 C11 3.9239 2.2876 -0.7648 C.2 1 UNK -0.0842
15 C12 0.4446 -1.5983 1.7452 C.2 1 UNK -0.0876
16 C13 -5.5655 0.4162 0.4203 C.2 1 UNK 0.0417
17 C14 0.8304 -2.3644 -3.5861 C.3 1 UNK -0.0653
18 C15 3.9648 0.9577 -0.0676 C.3 1 UNK -0.0165
19 C16 1.3788 -0.6614 1.9670 C.2 1 UNK -0.0842
20 C17 2.8523 -0.9457 1.9736 C.3 1 UNK -0.0165
21 C18 4.1255 1.1367 1.4135 C.2 1 UNK -0.0839
22 C19 3.6299 0.2884 2.3270 C.2 1 UNK -0.0839
23 H -1.2236 1.8807 -1.9452 H 1 UNK 0.0265
24 H1 -0.6267 0.5206 -0.9702 H 1 UNK 0.0265
25 H2 -2.1974 2.8457 0.0697 H 1 UNK 0.0265
26 H3 -1.5912 1.4849 1.0056 H 1 UNK 0.0265
27 H4 0.7770 2.0459 0.2844 H 1 UNK 0.0268
28 H5 0.2208 3.3660 -0.7668 H 1 UNK 0.0268
29 H6 -2.9615 -0.0368 -0.3270 H 1 UNK 0.0269
30 H7 -3.5889 1.3552 -1.2209 H 1 UNK 0.0269
31 H8 1.2107 2.2956 -2.6681 H 1 UNK 0.0307
32 H9 1.7812 0.9836 -1.5756 H 1 UNK 0.0307
33 H10 -4.5648 2.2306 0.8092 H 1 UNK 0.0325
34 H11 -3.9506 0.8247 1.6913 H 1 UNK 0.0325
35 H12 0.4653 -4.5538 0.0038 H 1 UNK 0.0268
36 H13 -0.8214 -3.3370 0.0996 H 1 UNK 0.0268
37 H14 1.9024 -2.9170 -1.0653 H 1 UNK 0.0265
38 H15 0.6027 -1.7149 -0.9288 H 1 UNK 0.0265
39 H16 1.8195 -3.1719 1.5000 H 1 UNK 0.0307
40 H17 0.2726 -3.6242 2.2321 H 1 UNK 0.0307
41 H18 -0.7809 -3.0577 -2.3979 H 1 UNK 0.0263
42 H19 0.5763 -4.1908 -2.5785 H 1 UNK 0.0263
43 H20 2.9702 3.6672 -1.8990 H 1 UNK 0.0569
44 H21 4.7560 2.8945 -0.6994 H 1 UNK 0.0572
45 H22 -0.5462 -1.3101 1.7597 H 1 UNK 0.0569
46 H23 0.5573 -1.3368 -3.4661 H 1 UNK 0.0230
47 H24 0.4226 -2.7371 -4.5024 H 1 UNK 0.0230
48 H25 1.8967 -2.4496 -3.6095 H 1 UNK 0.0230
49 H26 4.7899 0.3897 -0.4438 H 1 UNK 0.0350
50 H27 3.0441 0.4451 -0.2530 H 1 UNK 0.0350
51 H28 1.0675 0.3067 2.1425 H 1 UNK 0.0572
52 H29 3.1494 -1.2817 1.0021 H 1 UNK 0.0350
53 H30 3.0535 -1.7000 2.7053 H 1 UNK 0.0350
54 H31 4.6480 1.9609 1.7492 H 1 UNK 0.0572
55 H32 3.7918 0.4952 3.3250 H 1 UNK 0.0572
@<TRIPOS>BOND
1 1 16 ar
2 2 16 ar
3 3 4 1
4 3 5 1
5 4 6 1
6 5 7 1
7 6 8 1
8 7 13 1
9 8 16 1
10 9 10 1
11 9 11 1
12 10 12 1
13 11 15 1
14 12 17 1
15 13 14 2
16 14 18 1
17 15 19 2
18 18 21 1
19 19 20 1
20 20 22 1
21 21 22 2
22 3 23 1
23 3 24 1
24 4 25 1
25 4 26 1
26 5 27 1
27 5 28 1
28 6 29 1
29 6 30 1
30 7 31 1
31 7 32 1
32 8 33 1
33 8 34 1
34 9 35 1
35 9 36 1
36 10 37 1
37 10 38 1
38 11 39 1
39 11 40 1
40 12 41 1
41 12 42 1
42 13 43 1
43 14 44 1
44 15 45 1
45 17 46 1
46 17 47 1
47 17 48 1
48 18 49 1
49 18 50 1
50 19 51 1
51 20 52 1
52 20 53 1
53 21 54 1
54 22 55 1
@<TRIPOS>MOLECULE
FDBD00046
25 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.3448 -1.2773 -0.4695 O.co2 1 UNK -0.5442
2 O1 -3.5022 0.2985 1.1527 O.co2 1 UNK -0.5442
3 O2 3.3668 0.3327 1.3163 O.2 1 UNK -0.2531
4 N 2.2679 -0.6680 -0.4740 N.am 1 UNK -0.2996
5 N1 -1.7425 1.9566 -0.0819 N.4 1 UNK 0.2249
6 N2 4.1000 0.6827 -0.8308 N.am 1 UNK -0.3134
7 C -0.6660 -0.1380 -0.8584 C.3 1 UNK -0.0029
8 C1 -0.0045 -0.5229 0.4746 C.3 1 UNK -0.0319
9 C2 -1.9717 0.6587 -0.7156 C.3 1 UNK 0.0160
10 C3 1.2560 -1.3612 0.2752 C.3 1 UNK 0.0132
11 C4 -3.0082 -0.0908 0.1023 C.2 1 UNK 0.0894
12 C5 3.2493 0.1290 0.1092 C.2 1 UNK 0.2971
13 H 2.2670 -0.7620 -1.4540 H 1 UNK 0.1502
14 H1 -1.0477 2.4780 -0.6165 H 1 UNK 0.2001
15 H2 -1.4034 1.8152 0.8696 H 1 UNK 0.2001
16 H3 -2.6165 2.4818 -0.0569 H 1 UNK 0.2001
17 H4 4.8378 1.2676 -0.5430 H 1 UNK 0.1465
18 H5 3.9676 0.4919 -1.7875 H 1 UNK 0.1465
19 H6 -0.8806 -1.0374 -1.3969 H 1 UNK 0.0324
20 H7 0.0254 0.5002 -1.3679 H 1 UNK 0.0324
21 H8 -0.7041 -1.0864 1.0559 H 1 UNK 0.0282
22 H9 0.2788 0.3809 0.9724 H 1 UNK 0.0282
23 H10 -2.3385 0.8000 -1.7108 H 1 UNK 0.0914
24 H11 1.6541 -1.6152 1.2354 H 1 UNK 0.0462
25 H12 0.9809 -2.2329 -0.2811 H 1 UNK 0.0462
@<TRIPOS>BOND
1 1 11 ar
2 2 11 ar
3 3 12 2
4 4 10 1
5 4 12 am
6 5 9 1
7 6 12 am
8 7 8 1
9 7 9 1
10 8 10 1
11 9 11 1
12 4 13 1
13 5 14 1
14 5 15 1
15 5 16 1
16 6 17 1
17 6 18 1
18 7 19 1
19 7 20 1
20 8 21 1
21 8 22 1
22 9 23 1
23 10 24 1
24 10 25 1
@<TRIPOS>MOLECULE
FDBD00047
17 16 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.7106 -1.1847 0.3581 O.3 1 UNK -0.3861
2 O1 0.9758 -1.6811 0.1310 O.co2 1 UNK -0.5441
3 O2 2.0214 0.1505 -0.7007 O.co2 1 UNK -0.5441
4 N 0.4053 1.8669 0.5743 N.4 1 UNK 0.2268
5 C -1.3544 0.1880 0.2043 C.3 1 UNK 0.1002
6 C1 0.0664 0.4488 0.7285 C.3 1 UNK 0.0421
7 C2 -1.5255 0.5514 -1.2654 C.3 1 UNK -0.0333
8 C3 1.1216 -0.3398 -0.0300 C.2 1 UNK 0.0919
9 H -1.6102 -1.4426 1.2878 H 1 UNK 0.2100
10 H1 -0.2805 2.4362 1.0703 H 1 UNK 0.2001
11 H2 0.3988 2.1123 -0.4157 H 1 UNK 0.2001
12 H3 1.3334 2.0387 0.9611 H 1 UNK 0.2001
13 H4 -1.9927 0.8166 0.7894 H 1 UNK 0.0651
14 H5 0.0656 0.1462 1.7548 H 1 UNK 0.0940
15 H6 -0.8920 -0.0706 -1.8627 H 1 UNK 0.0257
16 H7 -1.2594 1.5773 -1.4125 H 1 UNK 0.0257
17 H8 -2.5453 0.4027 -1.5532 H 1 UNK 0.0257
@<TRIPOS>BOND
1 1 5 1
2 2 8 ar
3 3 8 ar
4 4 6 1
5 5 6 1
6 5 7 1
7 6 8 1
8 1 9 1
9 4 10 1
10 4 11 1
11 4 12 1
12 5 13 1
13 6 14 1
14 7 15 1
15 7 16 1
16 7 17 1
@<TRIPOS>MOLECULE
FDBD00048
50 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 7.8639 2.1057 -1.3673 O.co2 1 UNK -0.5479
2 O1 4.2499 1.4582 2.0864 O.2 1 UNK -0.2702
3 O2 5.8603 1.7886 -2.3845 O.co2 1 UNK -0.5479
4 O3 7.4689 -3.5749 -0.9839 O.co2 1 UNK -0.5498
5 O4 8.2061 -2.6225 0.9389 O.co2 1 UNK -0.5498
6 O5 -6.5890 2.3275 0.4909 O.2 1 UNK -0.2651
7 N 4.7078 0.9130 -0.1208 N.am 1 UNK -0.3034
8 N1 -1.6391 0.0022 0.1226 N.pl3 1 UNK -0.3382
9 N2 -4.7597 0.3856 0.6113 N.ar 1 UNK -0.2362
10 N3 -7.6696 -1.2894 -0.8254 N.ar 1 UNK -0.1578
11 N4 -5.4931 -2.1638 -0.3085 N.ar 1 UNK -0.1911
12 N5 -8.2238 0.9915 -0.4182 N.ar 1 UNK -0.2538
13 N6 -9.7672 -0.5139 -1.3412 N.pl3 1 UNK -0.2898
14 C 6.1315 1.1265 -0.0566 C.3 1 UNK 0.0632
15 C1 6.8998 -0.1291 0.3732 C.3 1 UNK -0.0241
16 C2 6.7887 -1.3355 -0.5679 C.3 1 UNK -0.0112
17 C3 3.8743 1.0998 0.9732 C.2 1 UNK 0.2446
18 C4 2.4338 0.8124 0.7510 C.ar 1 UNK 0.0368
19 C5 6.5722 1.6850 -1.3940 C.2 1 UNK 0.0620
20 C6 -0.2712 0.2734 0.3336 C.ar 1 UNK 0.0275
21 C7 -2.5216 -0.4032 1.1725 C.3 1 UNK 0.0530
22 C8 1.6279 0.4195 1.8196 C.ar 1 UNK -0.0479
23 C9 1.8871 0.9359 -0.5263 C.ar 1 UNK -0.0479
24 C10 0.2754 0.1500 1.6110 C.ar 1 UNK -0.0401
25 C11 0.5345 0.6664 -0.7350 C.ar 1 UNK -0.0401
26 C12 -3.9031 -0.6520 0.6336 C.ar 1 UNK 0.0775
27 C13 7.5540 -2.5519 -0.0934 C.2 1 UNK 0.0418
28 C14 -5.9855 0.1140 0.1195 C.ar 1 UNK 0.2209
29 C15 -6.3680 -1.1359 -0.3393 C.ar 1 UNK 0.3371
30 C16 -4.2629 -1.9028 0.1822 C.ar 1 UNK 0.0569
31 C17 -6.9554 1.2310 0.0796 C.ar 1 UNK 0.2882
32 C18 -8.5271 -0.2112 -0.8368 C.ar 1 UNK 0.3521
33 H 4.3109 0.6233 -0.9739 H 1 UNK 0.1496
34 H1 -2.0025 0.0961 -0.7876 H 1 UNK 0.1465
35 H2 -7.9725 -2.1650 -1.1584 H 1 UNK 0.4581
36 H3 -8.8894 1.7159 -0.4571 H 1 UNK 0.1760
37 H4 -9.9640 -1.4285 -1.6479 H 1 UNK 0.1493
38 H5 -10.4599 0.1835 -1.3963 H 1 UNK 0.1493
39 H6 6.3638 1.8355 0.7103 H 1 UNK 0.0560
40 H7 6.5318 -0.4266 1.3329 H 1 UNK 0.0290
41 H8 7.9334 0.1476 0.3696 H 1 UNK 0.0290
42 H9 7.1679 -1.0512 -1.5272 H 1 UNK 0.0325
43 H10 5.7552 -1.6107 -0.6016 H 1 UNK 0.0325
44 H11 -2.5661 0.3684 1.9125 H 1 UNK 0.0527
45 H12 -2.1510 -1.3089 1.6052 H 1 UNK 0.0527
46 H13 2.0324 0.3282 2.7646 H 1 UNK 0.0626
47 H14 2.4833 1.2266 -1.3169 H 1 UNK 0.0626
48 H15 -0.3208 -0.1407 2.4016 H 1 UNK 0.0636
49 H16 0.1299 0.7578 -1.6800 H 1 UNK 0.0636
50 H17 -3.5689 -2.6656 0.2204 H 1 UNK 0.0850
@<TRIPOS>BOND
1 1 19 ar
2 2 17 2
3 3 19 ar
4 4 27 ar
5 5 27 ar
6 6 31 2
7 7 14 1
8 7 17 am
9 8 20 1
10 8 21 1
11 9 26 ar
12 9 28 ar
13 10 29 ar
14 10 32 ar
15 11 29 ar
16 11 30 ar
17 12 31 ar
18 12 32 ar
19 13 32 1
20 14 15 1
21 14 19 1
22 15 16 1
23 16 27 1
24 17 18 1
25 18 22 ar
26 18 23 ar
27 20 24 ar
28 20 25 ar
29 21 26 1
30 22 24 ar
31 23 25 ar
32 26 30 ar
33 28 29 ar
34 28 31 ar
35 7 33 1
36 8 34 1
37 10 35 1
38 12 36 1
39 13 37 1
40 13 38 1
41 14 39 1
42 15 40 1
43 15 41 1
44 16 42 1
45 16 43 1
46 21 44 1
47 21 45 1
48 22 46 1
49 23 47 1
50 24 48 1
51 25 49 1
52 30 50 1
@<TRIPOS>MOLECULE
FDBD00049
51 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.6409 1.1211 -2.5384 O.co2 1 UNK -0.5498
2 O1 4.4305 0.6005 -0.4663 O.co2 1 UNK -0.5498
3 C 2.3944 -1.4274 -0.2127 C.3 1 UNK -0.0445
4 C1 1.5601 -2.7117 -0.2955 C.3 1 UNK -0.0344
5 C2 2.8673 -0.8862 -1.5614 C.3 1 UNK -0.0129
6 C3 1.1570 -3.2337 1.0524 C.2 1 UNK -0.0876
7 C4 -1.0564 -2.0521 1.0336 C.3 1 UNK -0.0165
8 C5 -0.0102 -2.9383 1.6432 C.2 1 UNK -0.0842
9 C6 -2.0260 -2.8510 0.2126 C.2 1 UNK -0.0839
10 C7 -2.5056 -0.9685 -1.3680 C.3 1 UNK -0.0165
11 C8 3.7293 0.3409 -1.4338 C.2 1 UNK 0.0418
12 C9 -2.6740 -2.3704 -0.8592 C.2 1 UNK -0.0839
13 C10 -3.0594 1.6359 0.0267 C.3 1 UNK -0.0165
14 C11 -3.8219 -0.2516 -1.4327 C.2 1 UNK -0.0839
15 C12 0.0677 1.9394 -0.3776 C.3 1 UNK -0.0165
16 C13 -4.0711 0.9109 -0.8110 C.2 1 UNK -0.0839
17 C14 -2.3405 2.6864 -0.7684 C.2 1 UNK -0.0839
18 C15 -1.0149 2.8169 -0.9363 C.2 1 UNK -0.0839
19 C16 0.9373 2.6904 0.5882 C.2 1 UNK -0.0842
20 C17 0.2410 1.3063 2.5594 C.3 1 UNK -0.0376
21 C18 1.0138 2.4072 1.8970 C.2 1 UNK -0.0879
22 C19 0.5406 1.2350 4.0483 C.3 1 UNK -0.0618
23 H 3.2574 -1.6284 0.3871 H 1 UNK 0.0272
24 H1 1.7559 -0.6783 0.2069 H 1 UNK 0.0272
25 H2 2.1373 -3.4623 -0.7937 H 1 UNK 0.0307
26 H3 0.6635 -2.4784 -0.8309 H 1 UNK 0.0307
27 H4 2.0083 -0.6397 -2.1499 H 1 UNK 0.0325
28 H5 3.4616 -1.6481 -2.0211 H 1 UNK 0.0325
29 H6 1.8136 -3.8537 1.5519 H 1 UNK 0.0569
30 H7 -0.5796 -1.3285 0.4060 H 1 UNK 0.0350
31 H8 -1.5947 -1.5682 1.8216 H 1 UNK 0.0350
32 H9 -0.2001 -3.3448 2.5726 H 1 UNK 0.0572
33 H10 -2.2050 -3.8290 0.4892 H 1 UNK 0.0572
34 H11 -2.0783 -1.0023 -2.3484 H 1 UNK 0.0350
35 H12 -1.8647 -0.4389 -0.6944 H 1 UNK 0.0350
36 H13 -3.3224 -2.9977 -1.3603 H 1 UNK 0.0572
37 H14 -2.3452 0.9308 0.3976 H 1 UNK 0.0350
38 H15 -3.5728 2.1169 0.8329 H 1 UNK 0.0350
39 H16 -4.5802 -0.6777 -1.9880 H 1 UNK 0.0572
40 H17 0.6729 1.5779 -1.1825 H 1 UNK 0.0350
41 H18 -0.3931 1.1275 0.1452 H 1 UNK 0.0350
42 H19 -5.0090 1.3288 -0.9146 H 1 UNK 0.0572
43 H20 -2.9325 3.3882 -1.2396 H 1 UNK 0.0572
44 H21 -0.7043 3.6120 -1.5162 H 1 UNK 0.0572
45 H22 1.5088 3.4689 0.2245 H 1 UNK 0.0572
46 H23 0.5057 0.3739 2.1062 H 1 UNK 0.0305
47 H24 -0.8028 1.5064 2.4356 H 1 UNK 0.0305
48 H25 1.6413 2.9806 2.4823 H 1 UNK 0.0569
49 H26 1.5817 1.0352 4.1934 H 1 UNK 0.0233
50 H27 -0.0381 0.4517 4.4915 H 1 UNK 0.0233
51 H28 0.2890 2.1680 4.5078 H 1 UNK 0.0233
@<TRIPOS>BOND
1 1 11 ar
2 2 11 ar
3 3 4 1
4 3 5 1
5 4 6 1
6 5 11 1
7 6 8 2
8 7 8 1
9 7 9 1
10 9 12 2
11 10 12 1
12 10 14 1
13 13 16 1
14 13 17 1
15 14 16 2
16 15 18 1
17 15 19 1
18 17 18 2
19 19 21 2
20 20 21 1
21 20 22 1
22 3 23 1
23 3 24 1
24 4 25 1
25 4 26 1
26 5 27 1
27 5 28 1
28 6 29 1
29 7 30 1
30 7 31 1
31 8 32 1
32 9 33 1
33 10 34 1
34 10 35 1
35 12 36 1
36 13 37 1
37 13 38 1
38 14 39 1
39 15 40 1
40 15 41 1
41 16 42 1
42 17 43 1
43 18 44 1
44 19 45 1
45 20 46 1
46 20 47 1
47 21 48 1
48 22 49 1
49 22 50 1
50 22 51 1
@<TRIPOS>MOLECULE
FDBD00050
13 12 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.4573 -1.0438 0.2682 O.co2 1 UNK -0.5442
2 O1 1.2492 1.1165 -0.4047 O.co2 1 UNK -0.5442
3 N -1.4105 1.1507 0.1821 N.4 1 UNK 0.2247
4 C -0.7085 -0.1136 0.3937 C.3 1 UNK 0.0131
5 C1 -1.3345 -1.2000 -0.4702 C.3 1 UNK -0.0162
6 C2 0.7470 0.0903 0.0308 C.2 1 UNK 0.0891
7 H -2.3956 1.0367 0.4209 H 1 UNK 0.2000
8 H1 -1.3275 1.4260 -0.7965 H 1 UNK 0.2000
9 H2 -0.9983 1.8717 0.7743 H 1 UNK 0.2000
10 H3 -0.7837 -0.4210 1.4158 H 1 UNK 0.0912
11 H4 -1.2723 -0.9167 -1.5001 H 1 UNK 0.0288
12 H5 -2.3611 -1.3261 -0.1963 H 1 UNK 0.0288
13 H6 -0.8100 -2.1206 -0.3212 H 1 UNK 0.0288
@<TRIPOS>BOND
1 1 6 ar
2 2 6 ar
3 3 4 1
4 4 5 1
5 4 6 1
6 3 7 1
7 3 8 1
8 3 9 1
9 4 10 1
10 5 11 1
11 5 12 1
12 5 13 1
@<TRIPOS>MOLECULE
FDBD00051
19 18 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.5450 -1.4733 -0.2634 O.co2 1 UNK -0.5442
2 O1 -1.7308 0.3763 1.0301 O.co2 1 UNK -0.5442
3 N -0.2561 1.7673 -0.8569 N.4 1 UNK 0.2251
4 C 1.3804 0.0130 -0.2307 C.3 1 UNK 0.0018
5 C1 -0.0464 0.3243 -0.7445 C.3 1 UNK 0.0183
6 C2 1.7318 -1.4774 -0.1626 C.3 1 UNK -0.0572
7 C3 1.6518 0.6838 1.1200 C.3 1 UNK -0.0572
8 C4 -1.1858 -0.2139 0.1080 C.2 1 UNK 0.0896
9 H 0.4874 2.1758 -1.4232 H 1 UNK 0.2001
10 H1 -0.2443 2.1861 0.0731 H 1 UNK 0.2001
11 H2 -1.1577 1.9464 -1.2990 H 1 UNK 0.2001
12 H3 2.0259 0.4308 -0.9748 H 1 UNK 0.0354
13 H4 -0.0804 -0.1762 -1.6896 H 1 UNK 0.0917
14 H5 1.1157 -1.9560 0.5697 H 1 UNK 0.0234
15 H6 2.7607 -1.5892 0.1089 H 1 UNK 0.0234
16 H7 1.5643 -1.9274 -1.1188 H 1 UNK 0.0234
17 H8 1.0055 0.2647 1.8626 H 1 UNK 0.0234
18 H9 1.4683 1.7349 1.0395 H 1 UNK 0.0234
19 H10 2.6712 0.5202 1.4010 H 1 UNK 0.0234
@<TRIPOS>BOND
1 1 8 ar
2 2 8 ar
3 3 5 1
4 4 5 1
5 4 6 1
6 4 7 1
7 5 8 1
8 3 9 1
9 3 10 1
10 3 11 1
11 4 12 1
12 5 13 1
13 6 14 1
14 6 15 1
15 6 16 1
16 7 17 1
17 7 18 1
18 7 19 1
@<TRIPOS>MOLECULE
FDBD00052
51 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 8.2309 1.0896 1.4385 O.3 1 UNK -0.3910
2 C -4.5065 -0.7529 0.5327 C.3 1 UNK -0.0099
3 C1 -5.8652 -0.0058 0.4386 C.3 1 UNK -0.0436
4 C2 -5.7242 1.4800 0.7163 C.3 1 UNK -0.0486
5 C3 -3.3782 0.0258 -0.1836 C.2 1 UNK -0.0427
6 C4 -4.7844 2.1131 -0.2986 C.3 1 UNK -0.0314
7 C5 -3.5265 1.3155 -0.5783 C.2 1 UNK -0.0689
8 C6 -4.7424 -2.1475 -0.0974 C.3 1 UNK -0.0558
9 C7 -4.1392 -0.9426 2.0223 C.3 1 UNK -0.0558
10 C8 -2.1389 -0.7068 -0.3844 C.2 1 UNK -0.0579
11 C9 -2.5008 2.1331 -1.3291 C.3 1 UNK -0.0432
12 C10 -0.9258 -0.1585 -0.2117 C.2 1 UNK -0.0586
13 C11 0.3701 -0.8224 -0.3918 C.2 1 UNK -0.0504
14 C12 0.3489 -2.2702 -0.8147 C.3 1 UNK -0.0397
15 C13 1.4922 -0.1038 -0.1705 C.2 1 UNK -0.0588
16 C14 2.8689 -0.5477 -0.2866 C.2 1 UNK -0.0613
17 C15 3.9131 0.2624 -0.0392 C.2 1 UNK -0.0591
18 C16 5.3345 -0.0870 -0.1274 C.2 1 UNK -0.0522
19 C17 5.6815 -1.4939 -0.5391 C.3 1 UNK -0.0399
20 C18 6.2495 0.8629 0.1595 C.2 1 UNK -0.0560
21 C19 7.7425 0.7566 0.1444 C.3 1 UNK 0.0629
22 H 9.1987 1.0254 1.4452 H 1 UNK 0.2098
23 H1 -6.5403 -0.4273 1.1538 H 1 UNK 0.0274
24 H2 -6.2337 -0.1195 -0.5595 H 1 UNK 0.0274
25 H3 -5.3290 1.6204 1.7007 H 1 UNK 0.0269
26 H4 -6.6856 1.9437 0.6412 H 1 UNK 0.0269
27 H5 -4.4945 3.0749 0.0699 H 1 UNK 0.0310
28 H6 -5.3236 2.1618 -1.2215 H 1 UNK 0.0310
29 H7 -4.9980 -2.0336 -1.1302 H 1 UNK 0.0238
30 H8 -5.5418 -2.6401 0.4157 H 1 UNK 0.0238
31 H9 -3.8504 -2.7325 -0.0131 H 1 UNK 0.0238
32 H10 -3.9727 0.0134 2.4731 H 1 UNK 0.0238
33 H11 -3.2497 -1.5324 2.0980 H 1 UNK 0.0238
34 H12 -4.9410 -1.4401 2.5268 H 1 UNK 0.0238
35 H13 -2.1943 -1.6959 -0.6736 H 1 UNK 0.0621
36 H14 -1.6302 1.5369 -1.5069 H 1 UNK 0.0275
37 H15 -2.2332 2.9906 -0.7477 H 1 UNK 0.0275
38 H16 -2.9128 2.4506 -2.2642 H 1 UNK 0.0275
39 H17 -0.9023 0.8319 0.0775 H 1 UNK 0.0620
40 H18 -0.6648 -2.5961 -0.9202 H 1 UNK 0.0278
41 H19 0.8396 -2.8656 -0.0733 H 1 UNK 0.0278
42 H20 0.8568 -2.3759 -1.7505 H 1 UNK 0.0278
43 H21 1.3540 0.8782 0.1153 H 1 UNK 0.0620
44 H22 3.0536 -1.5227 -0.5700 H 1 UNK 0.0618
45 H23 3.6912 1.2303 0.2419 H 1 UNK 0.0620
46 H24 4.7820 -2.0478 -0.7093 H 1 UNK 0.0277
47 H25 6.2480 -1.9634 0.2378 H 1 UNK 0.0277
48 H26 6.2610 -1.4697 -1.4383 H 1 UNK 0.0277
49 H27 5.8692 1.7850 0.4245 H 1 UNK 0.0597
50 H28 8.0308 -0.2434 -0.1041 H 1 UNK 0.0601
51 H29 8.1507 1.4246 -0.5851 H 1 UNK 0.0601
@<TRIPOS>BOND
1 1 21 1
2 2 3 1
3 2 5 1
4 2 8 1
5 2 9 1
6 3 4 1
7 4 6 1
8 5 7 2
9 5 10 1
10 6 7 1
11 7 11 1
12 10 12 2
13 12 13 1
14 13 14 1
15 13 15 2
16 15 16 1
17 16 17 2
18 17 18 1
19 18 19 1
20 18 20 2
21 20 21 1
22 1 22 1
23 3 23 1
24 3 24 1
25 4 25 1
26 4 26 1
27 6 27 1
28 6 28 1
29 8 29 1
30 8 30 1
31 8 31 1
32 9 32 1
33 9 33 1
34 9 34 1
35 10 35 1
36 11 36 1
37 11 37 1
38 11 38 1
39 12 39 1
40 14 40 1
41 14 41 1
42 14 42 1
43 15 43 1
44 16 44 1
45 17 45 1
46 19 46 1
47 19 47 1
48 19 48 1
49 20 49 1
50 21 50 1
51 21 51 1
@<TRIPOS>MOLECULE
FDBD00053
81 82 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.7439 -1.3977 -0.1232 O.3 1 UNK -0.4854
2 O1 5.3183 1.4276 -1.3890 O.3 1 UNK -0.5062
3 C 0.7693 -2.3982 0.9123 C.3 1 UNK 0.1082
4 C1 -0.6874 -2.5672 1.3684 C.3 1 UNK -0.0132
5 C2 1.6165 -1.9523 2.1151 C.3 1 UNK -0.0091
6 C3 -1.6525 -2.5615 0.1814 C.3 1 UNK -0.0492
7 C4 -4.1405 -2.6928 -0.4929 C.3 1 UNK -0.0439
8 C5 -3.0989 -2.7639 0.6462 C.3 1 UNK -0.0503
9 C6 3.0429 -1.6226 1.6984 C.3 1 UNK -0.0202
10 C7 -4.1332 -1.3155 -1.1902 C.3 1 UNK -0.0505
11 C8 1.2487 -3.7271 0.3089 C.3 1 UNK -0.0249
12 C9 3.0372 -0.7796 0.4579 C.ar 1 UNK 0.0011
13 C10 -4.4179 -0.1428 -0.2451 C.3 1 UNK -0.0526
14 C11 1.9105 -0.7238 -0.3710 C.ar 1 UNK 0.1281
15 C12 -4.4293 1.2220 -0.9482 C.3 1 UNK -0.0505
16 C13 -4.6441 2.4603 -0.0469 C.3 1 UNK -0.0439
17 C14 -3.8732 -3.8345 -1.4808 C.3 1 UNK -0.0624
18 C15 -3.6255 2.5062 1.1114 C.3 1 UNK -0.0505
19 C16 4.1850 -0.0589 0.1006 C.ar 1 UNK -0.0021
20 C17 1.9230 0.0704 -1.5212 C.ar 1 UNK -0.0021
21 C18 -2.1483 2.5701 0.7012 C.3 1 UNK -0.0526
22 C19 3.0658 0.7930 -1.8615 C.ar 1 UNK -0.0024
23 C20 -4.5670 3.7209 -0.9179 C.3 1 UNK -0.0624
24 C21 4.1977 0.7256 -1.0529 C.ar 1 UNK 0.1234
25 C22 -1.1393 2.5588 1.8561 C.3 1 UNK -0.0507
26 C23 0.3455 2.5408 1.4458 C.3 1 UNK -0.0467
27 C24 5.4159 -0.1114 0.9522 C.3 1 UNK -0.0359
28 C25 0.7053 0.1538 -2.3883 C.3 1 UNK -0.0359
29 C26 3.0817 1.6448 -3.0909 C.3 1 UNK -0.0359
30 C27 1.2834 2.4710 2.6512 C.3 1 UNK -0.0627
31 C28 0.6667 3.7844 0.6131 C.3 1 UNK -0.0627
32 H 6.0800 1.3825 -0.8452 H 1 UNK 0.2922
33 H1 -0.9411 -1.7623 2.0262 H 1 UNK 0.0304
34 H2 -0.7751 -3.5098 1.8670 H 1 UNK 0.0304
35 H3 1.6384 -2.7416 2.8371 H 1 UNK 0.0307
36 H4 1.1746 -1.0704 2.5297 H 1 UNK 0.0307
37 H5 -1.3869 -3.3521 -0.4889 H 1 UNK 0.0267
38 H6 -1.5825 -1.6133 -0.3094 H 1 UNK 0.0267
39 H7 -5.1209 -2.8095 -0.0806 H 1 UNK 0.0298
40 H8 -3.3315 -2.0041 1.3628 H 1 UNK 0.0268
41 H9 -3.1569 -3.7499 1.0578 H 1 UNK 0.0268
42 H10 3.5741 -2.5313 1.5060 H 1 UNK 0.0316
43 H11 3.5211 -1.0805 2.4873 H 1 UNK 0.0316
44 H12 -4.8806 -1.3209 -1.9559 H 1 UNK 0.0268
45 H13 -3.1480 -1.1690 -1.5811 H 1 UNK 0.0268
46 H14 0.6254 -3.9874 -0.5210 H 1 UNK 0.0268
47 H15 1.1941 -4.4960 1.0510 H 1 UNK 0.0268
48 H16 2.2604 -3.6235 -0.0236 H 1 UNK 0.0268
49 H17 -3.6623 -0.1272 0.5123 H 1 UNK 0.0265
50 H18 -5.3962 -0.2959 0.1604 H 1 UNK 0.0265
51 H19 -5.2157 1.2075 -1.6736 H 1 UNK 0.0268
52 H20 -3.4481 1.3373 -1.3590 H 1 UNK 0.0268
53 H21 -5.6107 2.4025 0.4083 H 1 UNK 0.0298
54 H22 -2.8938 -3.7239 -1.8972 H 1 UNK 0.0232
55 H23 -4.5999 -3.8045 -2.2656 H 1 UNK 0.0232
56 H24 -3.9395 -4.7718 -0.9690 H 1 UNK 0.0232
57 H25 -3.7635 1.6265 1.7046 H 1 UNK 0.0268
58 H26 -3.8212 3.4193 1.6337 H 1 UNK 0.0268
59 H27 -2.0001 3.4711 0.1433 H 1 UNK 0.0265
60 H28 -1.9613 1.6784 0.1401 H 1 UNK 0.0265
61 H29 -3.6010 3.7806 -1.3741 H 1 UNK 0.0232
62 H30 -4.7278 4.5857 -0.3087 H 1 UNK 0.0232
63 H31 -5.3184 3.6755 -1.6783 H 1 UNK 0.0232
64 H32 -1.3273 1.6877 2.4484 H 1 UNK 0.0268
65 H33 -1.2858 3.4799 2.3804 H 1 UNK 0.0268
66 H34 0.5052 1.6562 0.8654 H 1 UNK 0.0295
67 H35 5.2420 -0.7521 1.7914 H 1 UNK 0.0279
68 H36 5.6526 0.8731 1.2981 H 1 UNK 0.0279
69 H37 6.2326 -0.4928 0.3756 H 1 UNK 0.0279
70 H38 -0.0681 -0.4607 -1.9771 H 1 UNK 0.0279
71 H39 0.9453 -0.1866 -3.3739 H 1 UNK 0.0279
72 H40 0.3685 1.1684 -2.4336 H 1 UNK 0.0279
73 H41 2.1350 1.5759 -3.5848 H 1 UNK 0.0279
74 H42 3.8534 1.3055 -3.7499 H 1 UNK 0.0279
75 H43 3.2680 2.6623 -2.8174 H 1 UNK 0.0279
76 H44 1.1510 3.3429 3.2571 H 1 UNK 0.0232
77 H45 2.2971 2.4229 2.3121 H 1 UNK 0.0232
78 H46 1.0585 1.5983 3.2280 H 1 UNK 0.0232
79 H47 0.5032 4.6613 1.2040 H 1 UNK 0.0232
80 H48 0.0318 3.8110 -0.2478 H 1 UNK 0.0232
81 H49 1.6896 3.7502 0.3010 H 1 UNK 0.0232
@<TRIPOS>BOND
1 1 3 1
2 1 14 1
3 2 24 1
4 3 4 1
5 3 5 1
6 3 11 1
7 4 6 1
8 5 9 1
9 6 8 1
10 7 8 1
11 7 10 1
12 7 17 1
13 9 12 1
14 10 13 1
15 12 14 ar
16 12 19 ar
17 13 15 1
18 14 20 ar
19 15 16 1
20 16 18 1
21 16 23 1
22 18 21 1
23 19 24 ar
24 19 27 1
25 20 22 ar
26 20 28 1
27 21 25 1
28 22 24 ar
29 22 29 1
30 25 26 1
31 26 30 1
32 26 31 1
33 2 32 1
34 4 33 1
35 4 34 1
36 5 35 1
37 5 36 1
38 6 37 1
39 6 38 1
40 7 39 1
41 8 40 1
42 8 41 1
43 9 42 1
44 9 43 1
45 10 44 1
46 10 45 1
47 11 46 1
48 11 47 1
49 11 48 1
50 13 49 1
51 13 50 1
52 15 51 1
53 15 52 1
54 16 53 1
55 17 54 1
56 17 55 1
57 17 56 1
58 18 57 1
59 18 58 1
60 21 59 1
61 21 60 1
62 23 61 1
63 23 62 1
64 23 63 1
65 25 64 1
66 25 65 1
67 26 66 1
68 27 67 1
69 27 68 1
70 27 69 1
71 28 70 1
72 28 71 1
73 28 72 1
74 29 73 1
75 29 74 1
76 29 75 1
77 30 76 1
78 30 77 1
79 30 78 1
80 31 79 1
81 31 80 1
82 31 81 1
@<TRIPOS>MOLECULE
FDBD00054
23 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.6380 1.8421 -0.5091 O.3 1 UNK -0.5046
2 O1 -1.3948 2.4034 0.9095 O.3 1 UNK -0.3903
3 O2 -2.9071 -1.2315 -0.9397 O.3 1 UNK -0.3904
4 N 1.3042 -1.6957 0.3140 N.ar 1 UNK -0.2562
5 C -0.3260 0.5362 -0.1042 C.ar 1 UNK 0.0278
6 C1 -0.8938 -0.6945 0.2066 C.ar 1 UNK 0.0047
7 C2 1.0558 0.6523 -0.2061 C.ar 1 UNK 0.1434
8 C3 1.8197 -0.4833 0.0102 C.ar 1 UNK 0.0798
9 C4 -1.1950 1.7320 -0.3271 C.3 1 UNK 0.0731
10 C5 -2.3670 -0.8770 0.3281 C.3 1 UNK 0.0711
11 C6 -0.0427 -1.7698 0.4044 C.ar 1 UNK 0.0338
12 C7 3.3087 -0.4142 -0.0865 C.3 1 UNK -0.0188
13 H 1.1068 2.6006 -0.6524 H 1 UNK 0.2922
14 H1 -1.9585 3.1801 0.7683 H 1 UNK 0.2098
15 H2 -3.8665 -1.3504 -0.8606 H 1 UNK 0.2098
16 H3 -0.7209 2.3942 -1.0210 H 1 UNK 0.0608
17 H4 -2.1391 1.4207 -0.7230 H 1 UNK 0.0608
18 H5 -2.5731 -1.6546 1.0336 H 1 UNK 0.0608
19 H6 -2.8131 0.0360 0.6632 H 1 UNK 0.0608
20 H7 -0.4629 -2.6838 0.6350 H 1 UNK 0.0833
21 H8 3.7241 -1.3804 0.1103 H 1 UNK 0.0294
22 H9 3.6806 0.2868 0.6312 H 1 UNK 0.0294
23 H10 3.5880 -0.0995 -1.0703 H 1 UNK 0.0294
@<TRIPOS>BOND
1 1 7 1
2 2 9 1
3 3 10 1
4 4 8 ar
5 4 11 ar
6 5 6 ar
7 5 7 ar
8 5 9 1
9 6 10 1
10 6 11 ar
11 7 8 ar
12 8 12 1
13 1 13 1
14 2 14 1
15 3 15 1
16 9 16 1
17 9 17 1
18 10 18 1
19 10 19 1
20 11 20 1
21 12 21 1
22 12 22 1
23 12 23 1
@<TRIPOS>MOLECULE
FDBD00055
25 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.5870 -1.3583 -0.3603 S.3 1 UNK -0.0897
2 S1 4.6243 -1.1509 -0.4692 S.3 1 UNK -0.0928
3 O -5.1580 -0.8719 0.3044 O.co2 1 UNK -0.5498
4 O1 -4.3517 0.9806 -0.7326 O.co2 1 UNK -0.5498
5 C 2.2370 0.2515 0.4116 C.3 1 UNK 0.0162
6 C1 0.8858 0.7830 -0.0416 C.3 1 UNK -0.0403
7 C2 3.3868 1.1796 0.0124 C.3 1 UNK -0.0305
8 C3 -0.2865 -0.1268 0.3328 C.3 1 UNK -0.0517
9 C4 -1.6758 0.3883 -0.0538 C.3 1 UNK -0.0479
10 C5 4.7201 0.4924 0.2825 C.3 1 UNK 0.0050
11 C6 -2.8114 -0.5299 0.3968 C.3 1 UNK -0.0132
12 C7 -4.1579 -0.0374 -0.0830 C.2 1 UNK 0.0417
13 H 2.1771 0.1746 1.4772 H 1 UNK 0.0421
14 H1 0.9042 0.8906 -1.1060 H 1 UNK 0.0276
15 H2 0.7315 1.7161 0.4587 H 1 UNK 0.0276
16 H3 3.3299 2.0823 0.5840 H 1 UNK 0.0284
17 H4 3.3113 1.4086 -1.0301 H 1 UNK 0.0284
18 H5 -0.2702 -0.2643 1.3938 H 1 UNK 0.0266
19 H6 -0.1446 -1.0297 -0.2236 H 1 UNK 0.0266
20 H7 -1.7182 0.4824 -1.1188 H 1 UNK 0.0269
21 H8 -1.8135 1.3268 0.4414 H 1 UNK 0.0269
22 H9 5.5187 1.0525 -0.1573 H 1 UNK 0.0385
23 H10 4.9100 0.4231 1.3332 H 1 UNK 0.0385
24 H11 -2.8191 -0.5717 1.4660 H 1 UNK 0.0325
25 H12 -2.6425 -1.4984 -0.0255 H 1 UNK 0.0325
@<TRIPOS>BOND
1 1 2 1
2 1 5 1
3 2 10 1
4 3 12 ar
5 4 12 ar
6 5 6 1
7 5 7 1
8 6 8 1
9 7 10 1
10 8 9 1
11 9 11 1
12 11 12 1
13 5 13 1
14 6 14 1
15 6 15 1
16 7 16 1
17 7 17 1
18 8 18 1
19 8 19 1
20 9 20 1
21 9 21 1
22 10 22 1
23 10 23 1
24 11 24 1
25 11 25 1
@<TRIPOS>MOLECULE
FDBD00056
22 21 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.7318 1.0709 -1.2228 O.co2 1 UNK -0.5442
2 O1 2.2594 0.4785 0.9014 O.co2 1 UNK -0.5442
3 N 0.6284 -1.6112 0.9265 N.4 1 UNK 0.2251
4 C -0.8499 -0.1966 -0.5113 C.3 1 UNK 0.0043
5 C1 0.5599 -0.8012 -0.2932 C.3 1 UNK 0.0186
6 C2 -1.3284 0.7162 0.6425 C.3 1 UNK -0.0478
7 C3 -1.8909 -1.2949 -0.7794 C.3 1 UNK -0.0569
8 C4 -2.7052 1.3375 0.4485 C.3 1 UNK -0.0648
9 C5 1.5949 0.3007 -0.1121 C.2 1 UNK 0.0896
10 H -0.0470 -2.3732 0.8670 H 1 UNK 0.2001
11 H1 0.4123 -1.0277 1.7347 H 1 UNK 0.2001
12 H2 1.5676 -1.9964 1.0266 H 1 UNK 0.2001
13 H3 -0.7568 0.4279 -1.3751 H 1 UNK 0.0357
14 H4 0.7556 -1.4002 -1.1579 H 1 UNK 0.0917
15 H5 -0.6194 1.5100 0.7526 H 1 UNK 0.0267
16 H6 -1.4044 0.0888 1.5059 H 1 UNK 0.0267
17 H7 -1.9825 -1.9182 0.0854 H 1 UNK 0.0234
18 H8 -1.5780 -1.8868 -1.6141 H 1 UNK 0.0234
19 H9 -2.8369 -0.8444 -0.9962 H 1 UNK 0.0234
20 H10 -2.6893 1.9798 -0.4071 H 1 UNK 0.0230
21 H11 -2.9654 1.9063 1.3167 H 1 UNK 0.0230
22 H12 -3.4283 0.5630 0.2997 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 9 ar
2 2 9 ar
3 3 5 1
4 4 5 1
5 4 6 1
6 4 7 1
7 5 9 1
8 6 8 1
9 3 10 1
10 3 11 1
11 3 12 1
12 4 13 1
13 5 14 1
14 6 15 1
15 6 16 1
16 7 17 1
17 7 18 1
18 7 19 1
19 8 20 1
20 8 21 1
21 8 22 1
@<TRIPOS>MOLECULE
FDBD00057
39 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.8337 2.9115 -0.4575 O.3 1 UNK -0.4666
2 O1 2.1213 -0.0281 -1.6083 O.2 1 UNK -0.2696
3 O2 -0.9281 2.0358 1.4665 O.2 1 UNK -0.2487
4 O3 5.6253 0.4131 -0.4127 O.co2 1 UNK -0.5496
5 O4 4.1389 0.9708 1.2123 O.co2 1 UNK -0.5496
6 N 0.5352 0.1671 0.0723 N.am 1 UNK -0.2974
7 N1 1.9540 -2.5588 0.2571 N.4 1 UNK 0.2276
8 C -0.3657 1.0282 -0.6567 C.3 1 UNK 0.1245
9 C1 -1.3701 0.2130 -1.4846 C.3 1 UNK 0.0012
10 C2 2.4857 -1.2131 0.4761 C.3 1 UNK 0.0583
11 C3 -2.3150 -0.6407 -0.6694 C.ar 1 UNK -0.0451
12 C4 1.7229 -0.2954 -0.4765 C.2 1 UNK 0.2622
13 C5 -1.0587 2.0398 0.2466 C.2 1 UNK 0.3277
14 C6 3.9887 -1.2164 0.1958 C.3 1 UNK 0.0385
15 C7 -1.9526 -1.9395 -0.3540 C.ar 1 UNK -0.0585
16 C8 -3.5233 -0.1063 -0.2544 C.ar 1 UNK -0.0585
17 C9 -2.8240 -2.7271 0.3982 C.ar 1 UNK -0.0615
18 C10 -4.3947 -0.8940 0.4979 C.ar 1 UNK -0.0615
19 C11 4.5756 0.1586 0.4068 C.2 1 UNK 0.0476
20 C12 -4.0450 -2.2044 0.8242 C.ar 1 UNK -0.0617
21 C13 -2.5367 3.8858 0.3204 C.3 1 UNK 0.0817
22 H 0.2989 -0.1010 0.9897 H 1 UNK 0.1497
23 H1 0.9510 -2.5625 0.4428 H 1 UNK 0.2002
24 H2 2.4185 -3.2143 0.8855 H 1 UNK 0.2002
25 H3 2.1219 -2.8375 -0.7096 H 1 UNK 0.2002
26 H4 0.2288 1.5957 -1.3418 H 1 UNK 0.0618
27 H5 -0.8189 -0.4306 -2.1379 H 1 UNK 0.0337
28 H6 -1.9777 0.9223 -2.0067 H 1 UNK 0.0337
29 H7 2.3592 -0.8754 1.4835 H 1 UNK 0.0952
30 H8 4.1561 -1.5178 -0.8171 H 1 UNK 0.0385
31 H9 4.4622 -1.8990 0.8702 H 1 UNK 0.0385
32 H10 -1.0477 -2.3205 -0.6720 H 1 UNK 0.0620
33 H11 -3.7762 0.8639 -0.4990 H 1 UNK 0.0620
34 H12 -2.5654 -3.6966 0.6396 H 1 UNK 0.0618
35 H13 -5.2981 -0.5073 0.8131 H 1 UNK 0.0618
36 H14 -4.6897 -2.7871 1.3808 H 1 UNK 0.0618
37 H15 -3.1101 4.5142 -0.3286 H 1 UNK 0.0661
38 H16 -1.8344 4.4818 0.8649 H 1 UNK 0.0661
39 H17 -3.1911 3.3898 1.0064 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 13 1
2 1 21 1
3 2 12 2
4 3 13 2
5 4 19 ar
6 5 19 ar
7 6 8 1
8 6 12 am
9 7 10 1
10 8 9 1
11 8 13 1
12 9 11 1
13 10 12 1
14 10 14 1
15 11 15 ar
16 11 16 ar
17 14 19 1
18 15 17 ar
19 16 18 ar
20 17 20 ar
21 18 20 ar
22 6 22 1
23 7 23 1
24 7 24 1
25 7 25 1
26 8 26 1
27 9 27 1
28 9 28 1
29 10 29 1
30 14 30 1
31 14 31 1
32 15 32 1
33 16 33 1
34 17 34 1
35 18 35 1
36 20 36 1
37 21 37 1
38 21 38 1
39 21 39 1
@<TRIPOS>MOLECULE
FDBD00058
72 74 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -6.6365 -0.6900 -2.1167 O.3 1 UNK -0.3915
2 C 1.2287 1.2867 0.2961 C.3 1 UNK -0.0225
3 C1 2.4804 0.4095 0.5543 C.3 1 UNK -0.0325
4 C2 0.2181 0.1800 -0.0951 C.3 1 UNK -0.0139
5 C3 1.9307 -0.8174 1.3117 C.3 1 UNK -0.0489
6 C4 0.4342 -0.9016 0.9680 C.3 1 UNK -0.0457
7 C5 1.3933 2.2852 -0.8742 C.3 1 UNK -0.0465
8 C6 3.6419 1.0789 1.2749 C.3 1 UNK -0.0405
9 C7 -1.1547 0.7401 -0.3611 C.2 1 UNK -0.0659
10 C8 0.8131 2.0650 1.5717 C.3 1 UNK -0.0588
11 C9 0.1749 2.3379 -1.8163 C.3 1 UNK -0.0488
12 C10 -1.1663 2.0457 -1.1304 C.3 1 UNK -0.0312
13 C11 4.8535 0.1405 1.4560 C.3 1 UNK -0.0502
14 C12 4.0843 2.3316 0.5078 C.3 1 UNK -0.0621
15 C13 -2.2980 0.1554 0.0256 C.2 1 UNK -0.0620
16 C14 5.4379 -0.4595 0.1703 C.3 1 UNK -0.0526
17 C15 6.5887 -1.4392 0.4214 C.3 1 UNK -0.0507
18 C16 -3.6009 0.7067 -0.2517 C.2 1 UNK -0.0583
19 C17 7.2217 -1.9863 -0.8730 C.3 1 UNK -0.0467
20 C18 -4.7457 0.1218 0.1352 C.2 1 UNK -0.0423
21 C19 -6.0970 0.7066 -0.2111 C.3 1 UNK -0.0013
22 C20 7.7443 -0.8761 -1.7861 C.3 1 UNK -0.0627
23 C21 6.1975 -2.8353 -1.6310 C.3 1 UNK -0.0627
24 C22 -4.7817 -1.1345 0.8771 C.2 1 UNK -0.0511
25 C23 -7.0565 -0.3335 -0.8012 C.3 1 UNK 0.0595
26 C24 -5.7286 -2.1737 0.3293 C.3 1 UNK -0.0256
27 C25 -7.1213 -1.5944 0.0631 C.3 1 UNK -0.0226
28 C26 -4.0558 -1.3497 1.9856 C.2 1 UNK -0.0952
29 H -6.5936 0.1061 -2.6693 H 1 UNK 0.2098
30 H1 2.9477 0.1638 -0.3764 H 1 UNK 0.0309
31 H2 0.3636 -0.2894 -1.0456 H 1 UNK 0.0351
32 H3 2.0622 -0.6914 2.3661 H 1 UNK 0.0268
33 H4 2.4456 -1.7118 1.0292 H 1 UNK 0.0268
34 H5 0.1903 -1.8678 0.5783 H 1 UNK 0.0271
35 H6 -0.1873 -0.7553 1.8266 H 1 UNK 0.0271
36 H7 2.2508 1.9978 -1.4460 H 1 UNK 0.0271
37 H8 1.4991 3.2589 -0.4433 H 1 UNK 0.0271
38 H9 3.2885 1.3424 2.2499 H 1 UNK 0.0301
39 H10 0.6974 1.3801 2.3856 H 1 UNK 0.0235
40 H11 -0.1139 2.5694 1.3956 H 1 UNK 0.0235
41 H12 1.5691 2.7824 1.8140 H 1 UNK 0.0235
42 H13 0.3193 1.6149 -2.5918 H 1 UNK 0.0268
43 H14 0.1175 3.3398 -2.1875 H 1 UNK 0.0268
44 H15 -1.3842 2.8424 -0.4502 H 1 UNK 0.0310
45 H16 -1.9106 1.9650 -1.8948 H 1 UNK 0.0310
46 H17 4.5493 -0.6690 2.0861 H 1 UNK 0.0268
47 H18 5.6304 0.7491 1.8693 H 1 UNK 0.0268
48 H19 4.4342 2.0501 -0.4634 H 1 UNK 0.0233
49 H20 4.8723 2.8182 1.0436 H 1 UNK 0.0233
50 H21 3.2549 3.0002 0.4081 H 1 UNK 0.0233
51 H22 -2.2424 -0.7332 0.5475 H 1 UNK 0.0617
52 H23 5.8008 0.3395 -0.4419 H 1 UNK 0.0265
53 H24 4.6534 -1.0106 -0.3048 H 1 UNK 0.0265
54 H25 6.2135 -2.2642 0.9902 H 1 UNK 0.0268
55 H26 7.3525 -0.9015 0.9432 H 1 UNK 0.0268
56 H27 -3.6563 1.5953 -0.7736 H 1 UNK 0.0620
57 H28 8.0609 -2.5849 -0.5862 H 1 UNK 0.0295
58 H29 -5.9581 1.4896 -0.9270 H 1 UNK 0.0338
59 H30 -6.5333 1.0725 0.6948 H 1 UNK 0.0338
60 H31 6.9296 -0.2547 -2.0943 H 1 UNK 0.0232
61 H32 8.2069 -1.3109 -2.6474 H 1 UNK 0.0232
62 H33 8.4620 -0.2861 -1.2554 H 1 UNK 0.0232
63 H34 5.3650 -2.2242 -1.9111 H 1 UNK 0.0232
64 H35 5.8594 -3.6322 -1.0021 H 1 UNK 0.0232
65 H36 6.6524 -3.2428 -2.5096 H 1 UNK 0.0232
66 H37 -8.0316 0.1059 -0.8316 H 1 UNK 0.0596
67 H38 -5.8152 -2.9706 1.0381 H 1 UNK 0.0314
68 H39 -5.3327 -2.5254 -0.6005 H 1 UNK 0.0314
69 H40 -7.7118 -2.3303 -0.4416 H 1 UNK 0.0293
70 H41 -7.5572 -1.3306 1.0040 H 1 UNK 0.0293
71 H42 -3.4170 -0.6180 2.3342 H 1 UNK 0.0538
72 H43 -4.1365 -2.2469 2.4892 H 1 UNK 0.0538
@<TRIPOS>BOND
1 1 25 1
2 2 3 1
3 2 4 1
4 2 7 1
5 2 10 1
6 3 5 1
7 3 8 1
8 4 6 1
9 4 9 1
10 5 6 1
11 7 11 1
12 8 13 1
13 8 14 1
14 9 12 1
15 9 15 2
16 11 12 1
17 13 16 1
18 15 18 1
19 16 17 1
20 17 19 1
21 18 20 2
22 19 22 1
23 19 23 1
24 20 21 1
25 20 24 1
26 21 25 1
27 24 26 1
28 24 28 2
29 25 27 1
30 26 27 1
31 1 29 1
32 3 30 1
33 4 31 1
34 5 32 1
35 5 33 1
36 6 34 1
37 6 35 1
38 7 36 1
39 7 37 1
40 8 38 1
41 10 39 1
42 10 40 1
43 10 41 1
44 11 42 1
45 11 43 1
46 12 44 1
47 12 45 1
48 13 46 1
49 13 47 1
50 14 48 1
51 14 49 1
52 14 50 1
53 15 51 1
54 16 52 1
55 16 53 1
56 17 54 1
57 17 55 1
58 18 56 1
59 19 57 1
60 21 58 1
61 21 59 1
62 22 60 1
63 22 61 1
64 22 62 1
65 23 63 1
66 23 64 1
67 23 65 1
68 25 66 1
69 26 67 1
70 26 68 1
71 27 69 1
72 27 70 1
73 28 71 1
74 28 72 1
@<TRIPOS>MOLECULE
FDBD00059
21 22 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.3588 2.3003 -0.0014 O.2 1 UNK -0.2870
2 O1 0.0774 -2.8887 0.0000 O.2 1 UNK -0.2872
3 C -0.3588 0.6927 -0.0003 C.ar 1 UNK 0.0327
4 C1 -0.7008 -0.6604 -0.0005 C.ar 1 UNK 0.0325
5 C2 2.1003 0.0500 0.0001 C.2 1 UNK 0.0004
6 C3 1.0574 1.1120 -0.0005 C.2 1 UNK 0.1897
7 C4 0.3489 -1.6942 -0.0006 C.2 1 UNK 0.1871
8 C5 1.7554 -1.2427 0.0002 C.2 1 UNK -0.0078
9 C6 -1.3662 1.6652 0.0005 C.ar 1 UNK -0.0502
10 C7 -2.0471 -1.0435 -0.0003 C.ar 1 UNK -0.0503
11 C8 3.5295 0.4998 0.0015 C.3 1 UNK -0.0359
12 C9 -2.7075 1.2804 0.0009 C.ar 1 UNK -0.0610
13 C10 -3.0473 -0.0711 0.0004 C.ar 1 UNK -0.0610
14 H 2.5031 -1.9540 0.0009 H 1 UNK 0.0660
15 H1 -1.1167 2.6666 0.0008 H 1 UNK 0.0625
16 H2 -2.2995 -2.0442 -0.0007 H 1 UNK 0.0625
17 H3 3.5669 1.5691 0.0011 H 1 UNK 0.0279
18 H4 4.0221 0.1254 -0.8715 H 1 UNK 0.0279
19 H5 4.0202 0.1261 0.8758 H 1 UNK 0.0279
20 H6 -3.4492 1.9980 0.0016 H 1 UNK 0.0618
21 H7 -4.0401 -0.3529 0.0005 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 2
2 2 7 2
3 3 4 ar
4 3 6 1
5 3 9 ar
6 4 7 1
7 4 10 ar
8 5 6 1
9 5 8 2
10 5 11 1
11 7 8 1
12 9 12 ar
13 10 13 ar
14 12 13 ar
15 8 14 1
16 9 15 1
17 10 16 1
18 11 17 1
19 11 18 1
20 11 19 1
21 12 20 1
22 13 21 1
@<TRIPOS>MOLECULE
FDBD00060
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P 2.4265 -1.6857 -1.6031 P.3 1 UNK 0.2182
2 P1 3.9689 0.2041 0.0446 P.3 1 UNK 0.2206
3 P2 2.2747 1.3030 2.1955 P.3 1 UNK -0.0068
4 O -1.0178 -1.3778 0.9927 O.3 1 UNK -0.3093
5 O1 -4.3652 -2.3641 0.1309 O.3 1 UNK -0.3803
6 O2 -2.5758 -3.9668 1.4015 O.3 1 UNK -0.3862
7 O3 1.3208 -1.9591 -0.4537 O.3 1 UNK -0.3246
8 O4 3.7219 -1.1490 -0.8007 O.3 1 UNK -0.2702
9 O5 2.8767 -3.1624 -2.0870 O.3 1 UNK -0.4371
10 O6 1.9724 -0.7820 -2.7124 O.2 1 UNK -0.5170
11 O7 2.7556 0.2051 1.1116 O.3 1 UNK -0.3141
12 O8 3.5653 1.3830 -0.9853 O.3 1 UNK -0.4370
13 O9 5.3343 0.3384 0.6516 O.2 1 UNK -0.5169
14 O10 1.7777 2.5340 1.2735 O.3 1 UNK -0.5767
15 O11 0.8978 0.6865 2.7749 O.3 1 UNK -0.5767
16 O12 3.3046 1.6552 3.2283 O.2 1 UNK -0.6374
17 N -2.6388 0.2831 0.4989 N.ar 1 UNK -0.1333
18 N1 -3.6007 2.2916 0.3624 N.ar 1 UNK -0.2989
19 N2 -0.7069 0.6511 -0.9276 N.ar 1 UNK -0.1731
20 N3 -0.6820 2.9223 -1.8204 N.ar 1 UNK -0.2186
21 N4 -2.3836 4.5242 -1.3048 N.pl3 1 UNK -0.3412
22 C -2.9897 -2.1242 -0.0859 C.3 1 UNK 0.1728
23 C1 -2.1230 -3.3336 0.2049 C.3 1 UNK 0.1184
24 C2 -2.4294 -1.1072 0.8967 C.3 1 UNK 0.2980
25 C3 -0.7601 -2.7011 0.4686 C.3 1 UNK 0.1176
26 C4 0.0836 -2.5627 -0.7909 C.3 1 UNK 0.0838
27 C5 -1.8410 1.0320 -0.3205 C.ar 1 UNK 0.3369
28 C6 -3.6828 1.0847 0.8822 C.ar 1 UNK 0.2499
29 C7 -2.4541 2.2726 -0.3915 C.ar 1 UNK 0.1769
30 C8 -1.8319 3.2377 -1.1771 C.ar 1 UNK 0.1499
31 C9 -0.1981 1.6671 -1.6580 C.ar 1 UNK 0.1247
32 H -4.6851 -3.0156 -0.5126 H 1 UNK 0.2103
33 H1 -3.4427 -4.3726 1.2444 H 1 UNK 0.2100
34 H2 -4.2248 3.0427 0.4872 H 1 UNK 0.1712
35 H3 -1.9346 5.1991 -1.8634 H 1 UNK 0.1438
36 H4 -3.2190 4.7503 -0.8356 H 1 UNK 0.1438
37 H5 -2.9552 -1.8154 -1.1098 H 1 UNK 0.0716
38 H6 -2.1273 -4.0658 -0.5754 H 1 UNK 0.0649
39 H7 -2.9425 -1.2114 1.8298 H 1 UNK 0.1445
40 H8 -0.2131 -3.3262 1.1431 H 1 UNK 0.0648
41 H9 0.2597 -3.5301 -1.2128 H 1 UNK 0.0591
42 H10 -0.4315 -1.9560 -1.5061 H 1 UNK 0.0591
43 H11 -4.4452 0.7775 1.5062 H 1 UNK 0.1600
44 H12 0.6787 1.4590 -2.1609 H 1 UNK 0.1050
@<TRIPOS>BOND
1 1 7 1
2 1 8 1
3 1 9 1
4 1 10 2
5 2 8 1
6 2 11 1
7 2 12 1
8 2 13 2
9 3 11 1
10 3 14 1
11 3 15 1
12 3 16 2
13 4 24 1
14 4 25 1
15 5 22 1
16 6 23 1
17 7 26 1
18 17 24 1
19 17 27 ar
20 17 28 ar
21 18 28 ar
22 18 29 ar
23 19 27 ar
24 19 31 ar
25 20 30 ar
26 20 31 ar
27 21 30 1
28 22 23 1
29 22 24 1
30 23 25 1
31 25 26 1
32 27 29 ar
33 29 30 ar
34 5 32 1
35 6 33 1
36 18 34 1
37 21 35 1
38 21 36 1
39 22 37 1
40 23 38 1
41 24 39 1
42 25 40 1
43 26 41 1
44 26 42 1
45 28 43 1
46 31 44 1
@<TRIPOS>MOLECULE
FDBD00061
17 17 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.1617 -0.9509 -0.1119 O.co2 1 UNK -0.5442
2 O1 1.5688 1.2164 -0.4953 O.co2 1 UNK -0.5442
3 N -0.7807 0.9314 0.7770 N.4 1 UNK 0.2333
4 C 0.0834 -0.2476 0.7251 C.3 1 UNK 0.0179
5 C1 -0.7235 -1.3171 -0.0031 C.3 1 UNK 0.0005
6 C2 -1.9888 -0.6106 -0.4752 C.3 1 UNK -0.0071
7 C3 -1.6499 0.8635 -0.3933 C.3 1 UNK -0.0329
8 C4 1.3289 0.1149 -0.0235 C.2 1 UNK 0.0894
9 H -0.2180 1.7816 0.7485 H 1 UNK 0.2020
10 H1 -1.3255 0.9503 1.6391 H 1 UNK 0.2020
11 H2 0.3788 -0.6029 1.6902 H 1 UNK 0.0915
12 H3 -0.9675 -2.1200 0.6608 H 1 UNK 0.0326
13 H4 -0.1770 -1.7453 -0.8173 H 1 UNK 0.0326
14 H5 -2.8144 -0.8454 0.1637 H 1 UNK 0.0319
15 H6 -2.2785 -0.9084 -1.4613 H 1 UNK 0.0319
16 H7 -1.1371 1.1905 -1.2736 H 1 UNK 0.0814
17 H8 -2.5121 1.4926 -0.3174 H 1 UNK 0.0814
@<TRIPOS>BOND
1 1 8 ar
2 2 8 ar
3 3 4 1
4 3 7 1
5 4 5 1
6 4 8 1
7 5 6 1
8 6 7 1
9 3 9 1
10 3 10 1
11 4 11 1
12 5 12 1
13 5 13 1
14 6 14 1
15 6 15 1
16 7 16 1
17 7 17 1
@<TRIPOS>MOLECULE
FDBD00062
16 17 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -1.1990 -1.3997 0.0000 N.ar 1 UNK -0.2393
2 N1 -2.0752 0.6499 0.0000 N.ar 1 UNK -0.2274
3 N2 0.0337 1.8594 -0.0001 N.ar 1 UNK -0.1936
4 N3 1.9998 0.4150 0.0000 N.ar 1 UNK -0.2166
5 N4 1.8241 -1.9760 0.0000 N.pl3 1 UNK -0.3396
6 C -0.1359 -0.5421 0.0001 C.ar 1 UNK 0.2326
7 C1 -0.7056 0.7241 0.0001 C.ar 1 UNK 0.2722
8 C2 1.2359 -0.7004 0.0000 C.ar 1 UNK 0.1707
9 C3 -2.3386 -0.6394 0.0000 C.ar 1 UNK 0.2445
10 C4 1.3607 1.6092 0.0000 C.ar 1 UNK 0.1226
11 H -1.1545 -2.3832 -0.0001 H 1 UNK 0.3109
12 H1 -2.7182 1.3954 -0.0001 H 1 UNK 0.3123
13 H2 2.8045 -2.0660 -0.0001 H 1 UNK 0.1438
14 H3 1.2560 -2.7800 0.0001 H 1 UNK 0.1438
15 H4 -3.2929 -1.0322 0.0000 H 1 UNK 0.1582
16 H5 1.9711 2.4413 0.0001 H 1 UNK 0.1049
@<TRIPOS>BOND
1 1 6 ar
2 1 9 ar
3 2 7 ar
4 2 9 ar
5 3 7 ar
6 3 10 ar
7 4 8 ar
8 4 10 ar
9 5 8 1
10 6 7 ar
11 6 8 ar
12 1 11 1
13 2 12 1
14 5 13 1
15 5 14 1
16 9 15 1
17 10 16 1
@<TRIPOS>MOLECULE
FDBD00063
17 16 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.6999 -1.5909 0.8956 O.co2 1 UNK -0.5442
2 O1 2.0189 -0.9167 -0.8203 O.co2 1 UNK -0.5442
3 O2 -2.1454 -0.6098 -1.0603 O.2 1 UNK -0.2758
4 N 1.7805 1.6834 0.0854 N.4 1 UNK 0.2253
5 N1 -2.1032 0.1565 1.1081 N.am 1 UNK -0.3291
6 C 0.6990 0.7436 0.3906 C.3 1 UNK 0.0244
7 C1 -0.5174 1.0666 -0.4797 C.3 1 UNK 0.0720
8 C2 1.2275 -0.6457 0.0740 C.2 1 UNK 0.0898
9 C3 -1.6597 0.1130 -0.1934 C.2 1 UNK 0.2163
10 H 1.4703 2.6347 0.2835 H 1 UNK 0.2001
11 H1 2.0304 1.6057 -0.9005 H 1 UNK 0.2001
12 H2 2.5938 1.4642 0.6606 H 1 UNK 0.2001
13 H3 -2.8432 -0.4257 1.3957 H 1 UNK 0.1449
14 H4 -1.6806 0.7698 1.7519 H 1 UNK 0.1449
15 H5 0.3964 0.8076 1.4149 H 1 UNK 0.0919
16 H6 -0.2421 0.9832 -1.5103 H 1 UNK 0.0418
17 H7 -0.8408 2.0619 -0.2570 H 1 UNK 0.0418
@<TRIPOS>BOND
1 1 8 ar
2 2 8 ar
3 3 9 2
4 4 6 1
5 5 9 am
6 6 7 1
7 6 8 1
8 7 9 1
9 4 10 1
10 4 11 1
11 4 12 1
12 5 13 1
13 5 14 1
14 6 15 1
15 7 16 1
16 7 17 1
@<TRIPOS>MOLECULE
FDBD00064
65 66 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.0725 1.0512 -0.1760 O.3 1 UNK -0.4604
2 O1 6.1393 -0.3040 -0.0677 O.3 1 UNK -0.3876
3 O2 -2.5200 -1.8874 -2.8013 O.3 1 UNK -0.3917
4 O3 2.4487 2.5277 -1.9083 O.2 1 UNK -0.2505
5 O4 -4.3406 1.3492 -0.6493 O.3 1 UNK -0.3913
6 O5 -7.7821 1.3214 0.9787 O.co2 1 UNK -0.5497
7 O6 -5.7691 1.2721 2.0323 O.co2 1 UNK -0.5497
8 C 2.1529 -1.4097 -0.2366 C.3 1 UNK 0.0245
9 C1 0.6468 -1.5435 0.1347 C.3 1 UNK -0.0247
10 C2 2.5105 -0.0733 -0.9351 C.3 1 UNK 0.1127
11 C3 0.3536 -2.9088 0.8248 C.3 1 UNK -0.0219
12 C4 -0.2825 -1.3083 -1.0619 C.3 1 UNK -0.0467
13 C5 3.0401 -1.6582 0.9829 C.2 1 UNK -0.0423
14 C6 4.0224 0.0358 -1.1298 C.3 1 UNK 0.0146
15 C7 4.7713 -0.0095 0.2038 C.3 1 UNK 0.0773
16 C8 1.3676 -3.2024 1.8999 C.2 1 UNK -0.0806
17 C9 -1.7432 -1.2621 -0.6165 C.3 1 UNK -0.0265
18 C10 4.2124 -1.0215 1.1616 C.2 1 UNK -0.0522
19 C11 2.5704 -2.6174 1.9656 C.2 1 UNK -0.0621
20 C12 0.2819 -4.1040 -0.1313 C.3 1 UNK -0.0587
21 C13 -2.7258 -0.9403 -1.7504 C.3 1 UNK 0.0576
22 C14 -4.2122 -0.9594 -1.3607 C.3 1 UNK -0.0004
23 C15 2.3557 2.2767 -0.7135 C.2 1 UNK 0.3102
24 C16 -4.6043 0.0093 -0.2383 C.3 1 UNK 0.0626
25 C17 2.5708 3.2886 0.3992 C.3 1 UNK 0.0534
26 C18 -6.0963 -0.1064 0.0742 C.3 1 UNK 0.0130
27 C19 1.2586 3.9874 0.7839 C.3 1 UNK -0.0432
28 C20 3.6125 4.3016 -0.0672 C.3 1 UNK -0.0523
29 C21 0.1954 3.0092 1.2670 C.3 1 UNK -0.0645
30 C22 -6.5073 0.8861 1.1352 C.2 1 UNK 0.0442
31 H 6.4947 0.3528 -0.6867 H 1 UNK 0.2102
32 H1 -1.5847 -1.8868 -3.0585 H 1 UNK 0.2098
33 H2 -3.3971 1.4451 -0.8531 H 1 UNK 0.2098
34 H3 2.3466 -2.1711 -0.9630 H 1 UNK 0.0388
35 H4 0.4355 -0.7653 0.8380 H 1 UNK 0.0313
36 H5 2.0114 -0.0709 -1.8815 H 1 UNK 0.0741
37 H6 -0.6220 -2.7910 1.2482 H 1 UNK 0.0343
38 H7 -0.1558 -2.1042 -1.7657 H 1 UNK 0.0269
39 H8 -0.0318 -0.3697 -1.5103 H 1 UNK 0.0269
40 H9 4.2427 0.9612 -1.6196 H 1 UNK 0.0329
41 H10 4.3429 -0.7972 -1.7199 H 1 UNK 0.0329
42 H11 4.6616 0.9432 0.6784 H 1 UNK 0.0639
43 H12 1.1214 -3.8929 2.6262 H 1 UNK 0.0575
44 H13 -1.8420 -0.5109 0.1391 H 1 UNK 0.0290
45 H14 -1.9908 -2.2390 -0.2571 H 1 UNK 0.0290
46 H15 4.7600 -1.2423 2.0080 H 1 UNK 0.0600
47 H16 3.1928 -2.8601 2.7522 H 1 UNK 0.0617
48 H17 1.2406 -4.2597 -0.5802 H 1 UNK 0.0235
49 H18 -0.4416 -3.9072 -0.8947 H 1 UNK 0.0235
50 H19 -0.0034 -4.9798 0.4133 H 1 UNK 0.0235
51 H20 -2.5174 0.0674 -2.0436 H 1 UNK 0.0594
52 H21 -4.4587 -1.9511 -1.0435 H 1 UNK 0.0315
53 H22 -4.7514 -0.6425 -2.2289 H 1 UNK 0.0315
54 H23 -4.0331 -0.2384 0.6319 H 1 UNK 0.0598
55 H24 2.9198 2.7844 1.2760 H 1 UNK 0.0410
56 H25 -6.3048 -1.0965 0.4221 H 1 UNK 0.0350
57 H26 -6.6480 0.1021 -0.8186 H 1 UNK 0.0350
58 H27 0.8828 4.5069 -0.0727 H 1 UNK 0.0270
59 H28 1.4722 4.6586 1.5893 H 1 UNK 0.0270
60 H29 3.2565 4.8014 -0.9438 H 1 UNK 0.0238
61 H30 4.5273 3.7944 -0.2925 H 1 UNK 0.0238
62 H31 3.7841 5.0193 0.7077 H 1 UNK 0.0238
63 H32 -0.0407 2.3223 0.4813 H 1 UNK 0.0230
64 H33 -0.6855 3.5488 1.5456 H 1 UNK 0.0230
65 H34 0.5656 2.4694 2.1134 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 10 1
2 1 23 1
3 2 15 1
4 3 21 1
5 4 23 2
6 5 24 1
7 6 30 ar
8 7 30 ar
9 8 9 1
10 8 10 1
11 8 13 1
12 9 11 1
13 9 12 1
14 10 14 1
15 11 16 1
16 11 20 1
17 12 17 1
18 13 18 2
19 13 19 1
20 14 15 1
21 15 18 1
22 16 19 2
23 17 21 1
24 21 22 1
25 22 24 1
26 23 25 1
27 24 26 1
28 25 27 1
29 25 28 1
30 26 30 1
31 27 29 1
32 2 31 1
33 3 32 1
34 5 33 1
35 8 34 1
36 9 35 1
37 10 36 1
38 11 37 1
39 12 38 1
40 12 39 1
41 14 40 1
42 14 41 1
43 15 42 1
44 16 43 1
45 17 44 1
46 17 45 1
47 18 46 1
48 19 47 1
49 20 48 1
50 20 49 1
51 20 50 1
52 21 51 1
53 22 52 1
54 22 53 1
55 24 54 1
56 25 55 1
57 26 56 1
58 26 57 1
59 27 58 1
60 27 59 1
61 28 60 1
62 28 61 1
63 28 62 1
64 29 63 1
65 29 64 1
66 29 65 1
@<TRIPOS>MOLECULE
FDBD00065
44 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -5.2918 -1.8005 -0.3507 F 1 UNK -0.1659
2 F1 -5.8060 -0.0916 0.8819 F 1 UNK -0.1659
3 F2 -5.6138 0.1430 -1.2713 F 1 UNK -0.1659
4 O 4.4715 -4.0544 0.2267 O.3 1 UNK -0.3830
5 O1 2.3471 2.1361 0.1852 O.2 1 UNK -0.3881
6 N 0.9747 1.9615 -0.0260 N.2 1 UNK -0.0889
7 N1 4.6192 4.9247 -0.5769 N.4 1 UNK 0.2210
8 C 2.1336 -1.1244 -0.0255 C.3 1 UNK -0.0454
9 C1 1.4822 -0.2351 1.0336 C.3 1 UNK -0.0066
10 C2 3.0253 -2.1855 0.6146 C.3 1 UNK -0.0291
11 C3 0.5604 0.8016 0.3941 C.2 1 UNK 0.0872
12 C4 -0.8924 0.4736 0.2428 C.ar 1 UNK -0.0006
13 C5 3.6450 -3.1031 -0.4298 C.3 1 UNK 0.0473
14 C6 -1.8448 1.4922 0.2751 C.ar 1 UNK -0.0522
15 C7 -1.2935 -0.8511 0.0693 C.ar 1 UNK -0.0522
16 C8 -3.5994 -0.1385 -0.0399 C.ar 1 UNK 0.0548
17 C9 -3.1983 1.1861 0.1337 C.ar 1 UNK -0.0495
18 C10 -2.6470 -1.1572 -0.0721 C.ar 1 UNK -0.0495
19 C11 -5.0463 -0.4663 -0.1898 C.3 1 UNK 0.4174
20 C12 2.7088 3.4197 -0.3000 C.3 1 UNK 0.1571
21 C13 5.0669 -4.9550 -0.6978 C.3 1 UNK 0.0364
22 C14 4.1987 3.6242 -0.0772 C.3 1 UNK 0.0022
23 H 5.6199 5.0425 -0.4184 H 1 UNK 0.1995
24 H1 4.1085 5.6588 -0.0863 H 1 UNK 0.1995
25 H2 4.4239 4.9843 -1.5763 H 1 UNK 0.1995
26 H3 2.7273 -0.5155 -0.6749 H 1 UNK 0.0270
27 H4 1.3596 -1.6193 -0.5740 H 1 UNK 0.0270
28 H5 2.2481 0.2709 1.5834 H 1 UNK 0.0329
29 H6 0.8978 -0.8536 1.6823 H 1 UNK 0.0329
30 H7 2.4367 -2.7734 1.2875 H 1 UNK 0.0287
31 H8 3.8173 -1.6874 1.1337 H 1 UNK 0.0287
32 H9 2.8710 -3.6099 -0.9675 H 1 UNK 0.0560
33 H10 4.2293 -2.5279 -1.1173 H 1 UNK 0.0560
34 H11 -1.5481 2.4722 0.4036 H 1 UNK 0.0624
35 H12 -0.5888 -1.6047 0.0456 H 1 UNK 0.0624
36 H13 -3.9030 1.9397 0.1575 H 1 UNK 0.0623
37 H14 -2.9438 -2.1372 -0.2005 H 1 UNK 0.0623
38 H15 2.1596 4.1716 0.2272 H 1 UNK 0.0778
39 H16 2.4835 3.4913 -1.3436 H 1 UNK 0.0778
40 H17 5.6803 -5.6547 -0.1695 H 1 UNK 0.0523
41 H18 5.6683 -4.4070 -1.3927 H 1 UNK 0.0523
42 H19 4.3003 -5.4813 -1.2272 H 1 UNK 0.0523
43 H20 4.4086 3.5657 0.9704 H 1 UNK 0.0848
44 H21 4.7335 2.8630 -0.6058 H 1 UNK 0.0848
@<TRIPOS>BOND
1 1 19 1
2 2 19 1
3 3 19 1
4 4 13 1
5 4 21 1
6 5 6 1
7 5 20 1
8 6 11 2
9 7 22 1
10 8 9 1
11 8 10 1
12 9 11 1
13 10 13 1
14 11 12 1
15 12 14 ar
16 12 15 ar
17 14 17 ar
18 15 18 ar
19 16 17 ar
20 16 18 ar
21 16 19 1
22 20 22 1
23 7 23 1
24 7 24 1
25 7 25 1
26 8 26 1
27 8 27 1
28 9 28 1
29 9 29 1
30 10 30 1
31 10 31 1
32 13 32 1
33 13 33 1
34 14 34 1
35 15 35 1
36 17 36 1
37 18 37 1
38 20 38 1
39 20 39 1
40 21 40 1
41 21 41 1
42 21 42 1
43 22 43 1
44 22 44 1
@<TRIPOS>MOLECULE
FDBD00066
60 62 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.4458 2.5838 1.1246 O.co2 1 UNK -0.5479
2 O1 -4.3162 0.5688 1.0335 O.2 1 UNK -0.2756
3 O2 -2.0033 1.2291 2.0368 O.co2 1 UNK -0.5479
4 N -2.6618 0.3095 -0.5713 N.am 1 UNK -0.2887
5 N1 3.8341 1.5413 1.6470 N.ar 1 UNK -0.5633
6 N2 3.3551 1.6753 -0.5621 N.ar 1 UNK -0.1550
7 N3 3.3007 2.7131 1.2738 N.ar 1 UNK -0.3597
8 N4 3.0013 2.8371 -0.0267 N.ar 1 UNK -0.0878
9 C -2.1281 1.6483 -0.3526 C.3 1 UNK 0.0681
10 C1 -3.1990 2.7097 -0.6844 C.3 1 UNK -0.0228
11 C2 -1.9717 -0.4751 -1.5925 C.3 1 UNK 0.0404
12 C3 -3.7602 -0.1255 0.1783 C.2 1 UNK 0.2164
13 C4 -2.6829 4.1466 -0.5608 C.3 1 UNK -0.0606
14 C5 -3.8255 2.4888 -2.0639 C.3 1 UNK -0.0606
15 C6 -4.2561 -1.5358 -0.1131 C.3 1 UNK 0.0242
16 C7 -1.5293 1.7727 1.0456 C.2 1 UNK 0.0624
17 C8 -0.5353 -0.7246 -1.2339 C.ar 1 UNK -0.0300
18 C9 -5.4569 -1.9270 0.7501 C.3 1 UNK -0.0450
19 C10 -5.9070 -3.3585 0.4608 C.3 1 UNK -0.0555
20 C11 -0.1980 -1.1231 0.0597 C.ar 1 UNK -0.0565
21 C12 0.4619 -0.5585 -2.1950 C.ar 1 UNK -0.0565
22 C13 2.1338 -1.1893 -0.5690 C.ar 1 UNK -0.0173
23 C14 1.1365 -1.3554 0.3920 C.ar 1 UNK -0.0537
24 C15 1.7965 -0.7908 -1.8625 C.ar 1 UNK -0.0537
25 C16 -7.0767 -3.7638 1.3433 C.3 1 UNK -0.0653
26 C17 3.5178 -1.4314 -0.2247 C.ar 1 UNK -0.0104
27 C18 4.3373 -0.4169 0.2701 C.ar 1 UNK -0.0111
28 C19 4.0280 -2.7179 -0.3981 C.ar 1 UNK -0.0535
29 C20 5.6671 -0.6890 0.5913 C.ar 1 UNK -0.0537
30 C21 5.3579 -2.9900 -0.0769 C.ar 1 UNK -0.0611
31 C22 3.8485 0.9241 0.4629 C.ar 1 UNK 0.0027
32 C23 6.1775 -1.9755 0.4177 C.ar 1 UNK -0.0612
33 H 3.1384 3.4402 1.9174 H 1 UNK 0.1651
34 H1 -1.3151 1.8303 -1.0241 H 1 UNK 0.0565
35 H2 -3.9597 2.5796 0.0567 H 1 UNK 0.0317
36 H3 -2.0089 0.0564 -2.5204 H 1 UNK 0.0514
37 H4 -2.4628 -1.4226 -1.6696 H 1 UNK 0.0514
38 H5 -1.9174 4.3145 -1.2893 H 1 UNK 0.0233
39 H6 -2.2818 4.2984 0.4195 H 1 UNK 0.0233
40 H7 -3.4890 4.8306 -0.7262 H 1 UNK 0.0233
41 H8 -3.0783 2.6150 -2.8193 H 1 UNK 0.0233
42 H9 -4.6109 3.1992 -2.2168 H 1 UNK 0.0233
43 H10 -4.2251 1.4978 -2.1196 H 1 UNK 0.0233
44 H11 -3.4596 -2.2249 0.0753 H 1 UNK 0.0358
45 H12 -4.5690 -1.5645 -1.1359 H 1 UNK 0.0358
46 H13 -6.2667 -1.2588 0.5438 H 1 UNK 0.0270
47 H14 -5.1675 -1.8657 1.7784 H 1 UNK 0.0270
48 H15 -5.0885 -4.0235 0.6413 H 1 UNK 0.0263
49 H16 -6.2226 -3.4113 -0.5602 H 1 UNK 0.0263
50 H17 -0.9358 -1.2460 0.7707 H 1 UNK 0.0621
51 H18 0.2123 -0.2638 -3.1520 H 1 UNK 0.0621
52 H19 1.3861 -1.6502 1.3490 H 1 UNK 0.0624
53 H20 2.5343 -0.6678 -2.5735 H 1 UNK 0.0624
54 H21 -6.7812 -3.7175 2.3706 H 1 UNK 0.0230
55 H22 -7.3756 -4.7626 1.1028 H 1 UNK 0.0230
56 H23 -7.8965 -3.0965 1.1776 H 1 UNK 0.0230
57 H24 3.4216 -3.4685 -0.7640 H 1 UNK 0.0624
58 H25 6.2734 0.0616 0.9574 H 1 UNK 0.0624
59 H26 5.7354 -3.9419 -0.2052 H 1 UNK 0.0618
60 H27 7.1614 -2.1767 0.6552 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 16 ar
2 2 12 2
3 3 16 ar
4 4 9 1
5 4 11 1
6 4 12 am
7 5 7 ar
8 5 31 ar
9 6 8 ar
10 6 31 ar
11 7 8 ar
12 9 10 1
13 9 16 1
14 10 13 1
15 10 14 1
16 11 17 1
17 12 15 1
18 15 18 1
19 17 20 ar
20 17 21 ar
21 18 19 1
22 19 25 1
23 20 23 ar
24 21 24 ar
25 22 23 ar
26 22 24 ar
27 22 26 1
28 26 27 ar
29 26 28 ar
30 27 29 ar
31 27 31 1
32 28 30 ar
33 29 32 ar
34 30 32 ar
35 7 33 1
36 9 34 1
37 10 35 1
38 11 36 1
39 11 37 1
40 13 38 1
41 13 39 1
42 13 40 1
43 14 41 1
44 14 42 1
45 14 43 1
46 15 44 1
47 15 45 1
48 18 46 1
49 18 47 1
50 19 48 1
51 19 49 1
52 20 50 1
53 21 51 1
54 23 52 1
55 24 53 1
56 25 54 1
57 25 55 1
58 25 56 1
59 28 57 1
60 29 58 1
61 30 59 1
62 32 60 1
@<TRIPOS>MOLECULE
FDBD00067
62 64 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.9038 2.8172 0.4708 O.2 1 UNK -0.2694
2 O1 2.0789 -2.6276 -0.9358 O.co2 1 UNK -0.5479
3 O2 1.7662 -1.2947 0.8867 O.co2 1 UNK -0.5479
4 O3 -4.1679 2.2009 -0.2198 O.3 1 UNK -0.4610
5 O4 -2.6811 2.9105 1.3925 O.2 1 UNK -0.2444
6 N 2.8078 0.8583 -0.3638 N.am 1 UNK -0.2853
7 N1 -0.5737 2.0246 -0.0390 N.4 1 UNK 0.2457
8 C 5.0388 -0.0049 -0.4423 C.3 1 UNK -0.0203
9 C1 4.1604 1.1235 0.1176 C.3 1 UNK 0.0297
10 C2 4.1864 -0.7043 -1.4980 C.3 1 UNK -0.0245
11 C3 5.4242 -0.8621 0.7611 C.3 1 UNK -0.0484
12 C4 4.2879 1.0443 1.6436 C.3 1 UNK -0.0340
13 C5 2.7422 -0.3822 -1.1277 C.3 1 UNK 0.0662
14 C6 5.4931 0.1480 1.8943 C.3 1 UNK -0.0511
15 C7 1.7873 1.7824 -0.1893 C.2 1 UNK 0.2643
16 C8 2.1439 -1.4517 -0.2648 C.2 1 UNK 0.0622
17 C9 0.4794 1.4639 -0.8683 C.3 1 UNK 0.0531
18 C10 0.4575 2.0666 -2.2586 C.3 1 UNK -0.0129
19 C11 -1.8887 1.7584 -0.6094 C.3 1 UNK 0.0770
20 C12 -2.1474 0.2509 -0.7622 C.3 1 UNK 0.0048
21 C13 -2.9240 2.3617 0.3254 C.2 1 UNK 0.3560
22 C14 -2.1302 -0.5534 0.5453 C.3 1 UNK -0.0220
23 C15 -2.4485 -2.0160 0.3634 C.ar 1 UNK -0.0471
24 C16 -3.7664 -2.4410 0.4412 C.ar 1 UNK -0.0586
25 C17 -1.4185 -2.9123 0.1210 C.ar 1 UNK -0.0586
26 C18 -5.2525 2.7308 0.5491 C.3 1 UNK 0.0899
27 C19 -4.0610 -3.7940 0.2727 C.ar 1 UNK -0.0615
28 C20 -1.7132 -4.2652 -0.0476 C.ar 1 UNK -0.0615
29 C21 -6.5503 2.4732 -0.1864 C.3 1 UNK -0.0306
30 C22 -3.0345 -4.7060 0.0283 C.ar 1 UNK -0.0617
31 H -0.4397 3.0332 0.0329 H 1 UNK 0.2030
32 H1 -0.5263 1.5901 0.8826 H 1 UNK 0.2030
33 H2 5.9493 0.2904 -0.9205 H 1 UNK 0.0319
34 H3 4.4370 2.1106 -0.1892 H 1 UNK 0.0503
35 H4 4.3527 -1.7610 -1.4740 H 1 UNK 0.0290
36 H5 4.4274 -0.3752 -2.4872 H 1 UNK 0.0290
37 H6 6.3723 -1.3341 0.6089 H 1 UNK 0.0269
38 H7 4.7350 -1.6588 0.9486 H 1 UNK 0.0269
39 H8 3.4059 0.6167 2.0727 H 1 UNK 0.0283
40 H9 4.4076 2.0108 2.0869 H 1 UNK 0.0283
41 H10 2.1351 -0.3063 -2.0055 H 1 UNK 0.0562
42 H11 6.4030 0.7094 1.8517 H 1 UNK 0.0266
43 H12 5.4793 -0.3088 2.8618 H 1 UNK 0.0266
44 H13 0.3433 0.4083 -0.9784 H 1 UNK 0.0947
45 H14 0.5912 3.1260 -2.1902 H 1 UNK 0.0289
46 H15 -0.4823 1.8550 -2.7243 H 1 UNK 0.0289
47 H16 1.2482 1.6443 -2.8429 H 1 UNK 0.0289
48 H17 -1.9452 2.1906 -1.5866 H 1 UNK 0.0969
49 H18 -1.3936 -0.1502 -1.4070 H 1 UNK 0.0329
50 H19 -3.1392 0.1590 -1.1532 H 1 UNK 0.0329
51 H20 -2.8535 -0.1308 1.2110 H 1 UNK 0.0315
52 H21 -1.1347 -0.4967 0.9334 H 1 UNK 0.0315
53 H22 -4.5224 -1.7622 0.6222 H 1 UNK 0.0620
54 H23 -0.4426 -2.5813 0.0658 H 1 UNK 0.0620
55 H24 -5.1178 3.7841 0.6809 H 1 UNK 0.0694
56 H25 -5.2806 2.2576 1.5084 H 1 UNK 0.0694
57 H26 -5.0385 -4.1202 0.3289 H 1 UNK 0.0618
58 H27 -0.9537 -4.9401 -0.2285 H 1 UNK 0.0618
59 H28 -6.5175 2.9481 -1.1447 H 1 UNK 0.0262
60 H29 -7.3664 2.8699 0.3806 H 1 UNK 0.0262
61 H30 -6.6843 1.4194 -0.3150 H 1 UNK 0.0262
62 H31 -3.2525 -5.7070 -0.0964 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 15 2
2 2 16 ar
3 3 16 ar
4 4 21 1
5 4 26 1
6 5 21 2
7 6 9 1
8 6 13 1
9 6 15 am
10 7 17 1
11 7 19 1
12 8 9 1
13 8 10 1
14 8 11 1
15 9 12 1
16 10 13 1
17 11 14 1
18 12 14 1
19 13 16 1
20 15 17 1
21 17 18 1
22 19 20 1
23 19 21 1
24 20 22 1
25 22 23 1
26 23 24 ar
27 23 25 ar
28 24 27 ar
29 25 28 ar
30 26 29 1
31 27 30 ar
32 28 30 ar
33 7 31 1
34 7 32 1
35 8 33 1
36 9 34 1
37 10 35 1
38 10 36 1
39 11 37 1
40 11 38 1
41 12 39 1
42 12 40 1
43 13 41 1
44 14 42 1
45 14 43 1
46 17 44 1
47 18 45 1
48 18 46 1
49 18 47 1
50 19 48 1
51 20 49 1
52 20 50 1
53 22 51 1
54 22 52 1
55 24 53 1
56 25 54 1
57 26 55 1
58 26 56 1
59 27 57 1
60 28 58 1
61 29 59 1
62 29 60 1
63 29 61 1
64 30 62 1
@<TRIPOS>MOLECULE
FDBD00068
44 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.9747 0.6459 -1.6586 O.3 1 UNK -0.5033
2 O1 6.3605 1.1186 0.2735 O.3 1 UNK -0.5033
3 O2 -6.9745 -0.7393 0.5343 O.3 1 UNK -0.5033
4 O3 6.6618 -1.6342 0.0326 O.3 1 UNK -0.5033
5 C -0.7850 0.9751 0.4564 C.3 1 UNK -0.0370
6 C1 0.7530 0.8467 0.7002 C.3 1 UNK -0.0370
7 C2 -1.4015 -0.2716 -0.2196 C.3 1 UNK -0.0247
8 C3 1.5754 0.7249 -0.6064 C.3 1 UNK -0.0247
9 C4 -1.1020 2.2467 -0.3490 C.3 1 UNK -0.0619
10 C5 1.3309 1.9942 1.5408 C.3 1 UNK -0.0619
11 C6 -2.8948 -0.3955 -0.0212 C.ar 1 UNK -0.0434
12 C7 2.9371 0.0972 -0.4343 C.ar 1 UNK -0.0434
13 C8 -3.7510 0.1880 -0.9401 C.ar 1 UNK -0.0133
14 C9 4.0282 0.9058 -0.1578 C.ar 1 UNK -0.0133
15 C10 -3.3767 -1.0891 1.0764 C.ar 1 UNK -0.0549
16 C11 3.0723 -1.2769 -0.5568 C.ar 1 UNK -0.0549
17 C12 -5.1290 0.0744 -0.7562 C.ar 1 UNK 0.1585
18 C13 5.2868 0.3257 0.0004 C.ar 1 UNK 0.1585
19 C14 -4.7547 -1.2027 1.2603 C.ar 1 UNK -0.0163
20 C15 4.3307 -1.8570 -0.3987 C.ar 1 UNK -0.0163
21 C16 -5.6309 -0.6210 0.3439 C.ar 1 UNK 0.1582
22 C17 5.4381 -1.0557 -0.1201 C.ar 1 UNK 0.1582
23 H -5.6293 1.1113 -2.3949 H 1 UNK 0.2923
24 H1 6.2502 2.0457 0.3528 H 1 UNK 0.2923
25 H2 -7.5701 -0.3517 -0.0764 H 1 UNK 0.2923
26 H3 7.4109 -1.1034 0.2199 H 1 UNK 0.2923
27 H4 -1.2404 1.0491 1.4218 H 1 UNK 0.0304
28 H5 0.8465 -0.0664 1.2501 H 1 UNK 0.0304
29 H6 -0.9333 -1.1430 0.1881 H 1 UNK 0.0316
30 H7 -1.2334 -0.1717 -1.2716 H 1 UNK 0.0316
31 H8 1.7089 1.7070 -1.0097 H 1 UNK 0.0316
32 H9 1.0222 0.0774 -1.2542 H 1 UNK 0.0316
33 H10 -0.6490 2.1786 -1.3160 H 1 UNK 0.0233
34 H11 -0.7156 3.1010 0.1665 H 1 UNK 0.0233
35 H12 -2.1619 2.3450 -0.4578 H 1 UNK 0.0233
36 H13 1.2421 2.9128 0.9993 H 1 UNK 0.0233
37 H14 2.3627 1.8003 1.7476 H 1 UNK 0.0233
38 H15 0.7906 2.0692 2.4613 H 1 UNK 0.0233
39 H16 -3.3736 0.7012 -1.7520 H 1 UNK 0.0658
40 H17 3.9106 1.9273 -0.0698 H 1 UNK 0.0658
41 H18 -2.7234 -1.5172 1.7509 H 1 UNK 0.0621
42 H19 2.2497 -1.8650 -0.7630 H 1 UNK 0.0621
43 H20 -5.1260 -1.7171 2.0743 H 1 UNK 0.0655
44 H21 4.4426 -2.8790 -0.4878 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 17 1
2 2 18 1
3 3 21 1
4 4 22 1
5 5 6 1
6 5 7 1
7 5 9 1
8 6 8 1
9 6 10 1
10 7 11 1
11 8 12 1
12 11 13 ar
13 11 15 ar
14 12 14 ar
15 12 16 ar
16 13 17 ar
17 14 18 ar
18 15 19 ar
19 16 20 ar
20 17 21 ar
21 18 22 ar
22 19 21 ar
23 20 22 ar
24 1 23 1
25 2 24 1
26 3 25 1
27 4 26 1
28 5 27 1
29 6 28 1
30 7 29 1
31 7 30 1
32 8 31 1
33 8 32 1
34 9 33 1
35 9 34 1
36 9 35 1
37 10 36 1
38 10 37 1
39 10 38 1
40 13 39 1
41 14 40 1
42 15 41 1
43 16 42 1
44 19 43 1
45 20 44 1
@<TRIPOS>MOLECULE
FDBD00069
62 66 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -3.7151 2.6509 -1.4982 F 1 UNK -0.2407
2 O 2.8683 0.4674 1.2260 O.3 1 UNK -0.3320
3 O1 3.4258 2.2879 -0.1516 O.3 1 UNK -0.3426
4 O2 -0.7581 -2.8021 -0.7295 O.3 1 UNK -0.3914
5 O3 4.9253 -0.6609 -1.0407 O.2 1 UNK -0.2918
6 O4 5.2867 -2.5933 0.8921 O.3 1 UNK -0.3874
7 O5 -6.2678 0.4790 2.0806 O.2 1 UNK -0.2879
8 C 1.4655 -0.6465 -0.4848 C.3 1 UNK 0.0121
9 C1 0.5960 0.6266 -0.5855 C.3 1 UNK -0.0267
10 C2 -0.8501 0.3465 -1.0167 C.3 1 UNK -0.0284
11 C3 2.8276 -0.0023 -0.1191 C.3 1 UNK 0.1640
12 C4 -1.5168 -0.5924 0.0506 C.3 1 UNK 0.0009
13 C5 2.9007 1.2585 -0.9847 C.3 1 UNK 0.0987
14 C6 1.4538 1.5838 -1.4160 C.3 1 UNK -0.0196
15 C7 0.8376 -1.5475 0.5957 C.3 1 UNK -0.0177
16 C8 -0.6525 -1.8634 0.3318 C.3 1 UNK 0.0600
17 C9 -3.0478 -0.8450 -0.2511 C.3 1 UNK 0.0158
18 C10 -1.6329 1.6610 -1.1630 C.3 1 UNK -0.0143
19 C11 1.5991 -1.4078 -1.8322 C.3 1 UNK -0.0561
20 C12 -3.1076 1.4288 -1.4581 C.3 1 UNK 0.1235
21 C13 3.4215 1.7862 1.1863 C.3 1 UNK 0.1663
22 C14 4.0005 -0.9255 -0.2738 C.2 1 UNK 0.1931
23 C15 -3.7160 0.5275 -0.4128 C.2 1 UNK -0.0226
24 C16 -3.3087 -1.6612 -1.5374 C.3 1 UNK -0.0519
25 C17 -3.6781 -1.6351 0.8866 C.2 1 UNK -0.0701
26 C18 3.9752 -2.1876 0.5620 C.3 1 UNK 0.1053
27 C19 4.8549 1.7338 1.7015 C.3 1 UNK -0.0108
28 C20 2.5788 2.7158 2.0548 C.3 1 UNK -0.0108
29 C21 -4.7463 0.9439 0.3404 C.2 1 UNK -0.0122
30 C22 -4.7021 -1.2229 1.6397 C.2 1 UNK -0.0180
31 C23 -5.3172 0.0959 1.4071 C.2 1 UNK 0.1788
32 H -1.6933 -2.9998 -0.8945 H 1 UNK 0.2098
33 H1 5.2501 -3.4019 1.4266 H 1 UNK 0.2100
34 H2 0.3727 1.0963 0.3496 H 1 UNK 0.0311
35 H3 -0.8592 -0.1382 -1.9706 H 1 UNK 0.0308
36 H4 -1.5294 -0.0816 0.9907 H 1 UNK 0.0340
37 H5 3.5153 1.1490 -1.8537 H 1 UNK 0.0631
38 H6 1.2107 2.6020 -1.1944 H 1 UNK 0.0294
39 H7 1.3013 1.4657 -2.4685 H 1 UNK 0.0294
40 H8 0.9185 -1.0525 1.5409 H 1 UNK 0.0297
41 H9 1.3676 -2.4769 0.5833 H 1 UNK 0.0297
42 H10 -1.0519 -2.2873 1.2294 H 1 UNK 0.0596
43 H11 -1.2070 2.2270 -1.9650 H 1 UNK 0.0299
44 H12 -1.5652 2.1860 -0.2331 H 1 UNK 0.0299
45 H13 2.0368 -0.7622 -2.5647 H 1 UNK 0.0236
46 H14 0.6304 -1.7186 -2.1638 H 1 UNK 0.0236
47 H15 2.2221 -2.2670 -1.6962 H 1 UNK 0.0236
48 H16 -3.2400 0.9353 -2.3982 H 1 UNK 0.0699
49 H17 -2.8846 -1.1500 -2.3763 H 1 UNK 0.0241
50 H18 -4.3631 -1.7710 -1.6824 H 1 UNK 0.0241
51 H19 -2.8590 -2.6276 -1.4440 H 1 UNK 0.0241
52 H20 -3.2823 -2.5655 1.0935 H 1 UNK 0.0582
53 H21 3.4278 -2.0018 1.4624 H 1 UNK 0.0637
54 H22 3.5062 -2.9656 -0.0034 H 1 UNK 0.0637
55 H23 5.4325 1.0789 1.0831 H 1 UNK 0.0281
56 H24 4.8592 1.3701 2.7078 H 1 UNK 0.0281
57 H25 5.2794 2.7156 1.6753 H 1 UNK 0.0281
58 H26 1.5766 2.7420 1.6810 H 1 UNK 0.0281
59 H27 2.9946 3.7014 2.0300 H 1 UNK 0.0281
60 H28 2.5743 2.3558 3.0624 H 1 UNK 0.0281
61 H29 -5.1492 1.8787 0.1703 H 1 UNK 0.0656
62 H30 -5.0647 -1.8324 2.3894 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 20 1
2 2 11 1
3 2 21 1
4 3 13 1
5 3 21 1
6 4 16 1
7 5 22 2
8 6 26 1
9 7 31 2
10 8 9 1
11 8 11 1
12 8 15 1
13 8 19 1
14 9 10 1
15 9 14 1
16 10 12 1
17 10 18 1
18 11 13 1
19 11 22 1
20 12 16 1
21 12 17 1
22 13 14 1
23 15 16 1
24 17 23 1
25 17 24 1
26 17 25 1
27 18 20 1
28 20 23 1
29 21 27 1
30 21 28 1
31 22 26 1
32 23 29 2
33 25 30 2
34 29 31 1
35 30 31 1
36 4 32 1
37 6 33 1
38 9 34 1
39 10 35 1
40 12 36 1
41 13 37 1
42 14 38 1
43 14 39 1
44 15 40 1
45 15 41 1
46 16 42 1
47 18 43 1
48 18 44 1
49 19 45 1
50 19 46 1
51 19 47 1
52 20 48 1
53 24 49 1
54 24 50 1
55 24 51 1
56 25 52 1
57 26 53 1
58 26 54 1
59 27 55 1
60 27 56 1
61 27 57 1
62 28 58 1
63 28 59 1
64 28 60 1
65 29 61 1
66 30 62 1
@<TRIPOS>MOLECULE
FDBD00070
26 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -4.5473 0.3707 0.2496 Cl 1 UNK -0.0835
2 O 2.0613 2.7033 0.6348 O.co2 1 UNK -0.5498
3 O1 1.5426 1.8841 -1.4166 O.co2 1 UNK -0.5498
4 N 3.0222 -2.5594 0.3171 N.4 1 UNK 0.2190
5 C 1.3176 -0.8066 -0.2448 C.3 1 UNK 0.0292
6 C1 -0.1730 -0.5082 -0.1187 C.ar 1 UNK -0.0388
7 C2 2.1482 0.3415 0.3729 C.3 1 UNK -0.0015
8 C3 1.6133 -2.1882 0.3842 C.3 1 UNK -0.0281
9 C4 -1.0319 -1.0015 -1.0770 C.ar 1 UNK -0.0567
10 C5 -0.6108 0.2456 0.9489 C.ar 1 UNK -0.0567
11 C6 1.8921 1.6944 -0.2599 C.2 1 UNK 0.0425
12 C7 -2.3948 -0.7277 -0.9623 C.ar 1 UNK -0.0431
13 C8 -1.9738 0.5194 1.0639 C.ar 1 UNK -0.0431
14 C9 -2.8658 0.0326 0.1082 C.ar 1 UNK 0.0410
15 H 3.1532 -3.4756 0.7458 H 1 UNK 0.1994
16 H1 3.5803 -1.8672 0.8169 H 1 UNK 0.1994
17 H2 3.3184 -2.5949 -0.6583 H 1 UNK 0.1994
18 H3 1.6055 -0.8587 -1.2740 H 1 UNK 0.0404
19 H4 3.1857 0.1066 0.2574 H 1 UNK 0.0332
20 H5 1.8561 0.4186 1.3994 H 1 UNK 0.0332
21 H6 1.3162 -2.1648 1.4119 H 1 UNK 0.0819
22 H7 1.0651 -2.9168 -0.1757 H 1 UNK 0.0819
23 H8 -0.6733 -1.5632 -1.8650 H 1 UNK 0.0621
24 H9 0.0575 0.6010 1.6504 H 1 UNK 0.0621
25 H10 -3.0547 -1.0876 -1.6694 H 1 UNK 0.0632
26 H11 -2.3222 1.0820 1.8558 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 14 1
2 2 11 ar
3 3 11 ar
4 4 8 1
5 5 6 1
6 5 7 1
7 5 8 1
8 6 9 ar
9 6 10 ar
10 7 11 1
11 9 12 ar
12 10 13 ar
13 12 14 ar
14 13 14 ar
15 4 15 1
16 4 16 1
17 4 17 1
18 5 18 1
19 7 19 1
20 7 20 1
21 8 21 1
22 8 22 1
23 9 23 1
24 10 24 1
25 12 25 1
26 13 26 1
@<TRIPOS>MOLECULE
FDBD00071
24 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -3.5849 -0.4599 0.1218 N.4 1 UNK 0.2208
2 C -2.2239 -0.1762 -0.3436 C.3 1 UNK -0.0232
3 C1 -1.2222 -0.4574 0.7925 C.3 1 UNK 0.0152
4 C2 0.2121 -0.2349 0.4021 C.ar 1 UNK -0.0421
5 C3 -2.1745 1.2729 -0.8278 C.3 1 UNK -0.0214
6 C4 0.9484 -1.2846 -0.1323 C.ar 1 UNK -0.0584
7 C5 0.7852 1.0179 0.5809 C.ar 1 UNK -0.0584
8 C6 2.2797 -1.0783 -0.4941 C.ar 1 UNK -0.0615
9 C7 2.1164 1.2243 0.2190 C.ar 1 UNK -0.0615
10 C8 2.8637 0.1762 -0.3184 C.ar 1 UNK -0.0617
11 H -3.6380 -1.4243 0.4496 H 1 UNK 0.1997
12 H1 -4.2420 -0.3253 -0.6467 H 1 UNK 0.1997
13 H2 -3.8216 0.1726 0.8862 H 1 UNK 0.1997
14 H3 -1.9516 -0.8099 -1.1616 H 1 UNK 0.0850
15 H4 -1.3350 -1.4767 1.0977 H 1 UNK 0.0368
16 H5 -1.4422 0.2316 1.5810 H 1 UNK 0.0368
17 H6 -2.4438 1.9267 -0.0247 H 1 UNK 0.0284
18 H7 -2.8612 1.4018 -1.6382 H 1 UNK 0.0284
19 H8 -1.1839 1.5046 -1.1594 H 1 UNK 0.0284
20 H9 0.5131 -2.2114 -0.2609 H 1 UNK 0.0620
21 H10 0.2295 1.7910 0.9790 H 1 UNK 0.0620
22 H11 2.8325 -1.8537 -0.8917 H 1 UNK 0.0618
23 H12 2.5484 2.1525 0.3488 H 1 UNK 0.0618
24 H13 3.8486 0.3289 -0.5860 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 2 5 1
4 3 4 1
5 4 6 ar
6 4 7 ar
7 6 8 ar
8 7 9 ar
9 8 10 ar
10 9 10 ar
11 1 11 1
12 1 12 1
13 1 13 1
14 2 14 1
15 3 15 1
16 3 16 1
17 5 17 1
18 5 18 1
19 5 19 1
20 6 20 1
21 7 21 1
22 8 22 1
23 9 23 1
24 10 24 1
@<TRIPOS>MOLECULE
FDBD00072
102 104 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 7.3064 2.1030 0.6651 S.3 1 UNK -0.1641
2 O 3.9692 -2.0151 2.1852 O.2 1 UNK -0.2738
3 O1 3.0481 -0.2071 0.1597 O.2 1 UNK -0.2738
4 O2 3.3273 4.4031 1.6515 O.2 1 UNK -0.2738
5 O3 6.3179 -4.2661 -0.6550 O.2 1 UNK -0.2757
6 O4 0.2451 2.7742 -0.8992 O.co2 1 UNK -0.5497
7 O5 6.1745 6.1612 2.0730 O.2 1 UNK -0.2740
8 O6 1.4204 4.6021 -1.3825 O.co2 1 UNK -0.5497
9 O7 11.4149 -7.9159 -0.3396 O.3 1 UNK -0.4501
10 O8 10.9969 -6.0656 -1.5706 O.2 1 UNK -0.2265
11 N 5.0884 -1.9742 0.2106 N.am 1 UNK -0.3024
12 N1 5.2866 -4.8533 1.2804 N.am 1 UNK -0.3036
13 N2 4.3653 1.6314 0.2508 N.am 1 UNK -0.3021
14 N3 3.5775 -7.9439 -1.0969 N.4 1 UNK -0.3604
15 N4 4.5245 4.5272 -0.2679 N.am 1 UNK -0.3022
16 N5 9.5251 -6.8061 -0.0007 N.am 1 UNK -0.2807
17 N6 7.3386 5.2668 0.3628 N.am 1 UNK -0.3278
18 C 4.1052 -4.0472 1.0115 C.3 1 UNK 0.1034
19 C1 3.4705 -4.3314 -0.3651 C.3 1 UNK 0.0013
20 C2 5.3907 -0.5544 0.3051 C.3 1 UNK 0.1002
21 C3 3.2668 -5.8328 -0.5316 C.3 1 UNK -0.0201
22 C4 4.3857 -2.5830 1.1884 C.2 1 UNK 0.2343
23 C5 6.1957 -0.2367 1.5811 C.3 1 UNK -0.0169
24 C6 2.1877 -6.5717 -0.0553 C.3 1 UNK 0.0029
25 C7 4.1557 0.3015 0.2310 C.2 1 UNK 0.2340
26 C8 3.2305 2.5339 0.2236 C.3 1 UNK 0.1045
27 C9 2.4130 -7.8908 -0.4244 C.3 1 UNK 0.0467
28 C10 4.1303 -6.7150 -1.1878 C.3 1 UNK 0.0060
29 C11 7.5557 0.3842 1.2084 C.3 1 UNK -0.0044
30 C12 2.5874 2.5508 -1.1772 C.3 1 UNK 0.0138
31 C13 1.0536 -6.1846 0.6589 C.3 1 UNK -0.0523
32 C14 3.7015 3.9082 0.6007 C.2 1 UNK 0.2343
33 C15 4.9989 5.8601 0.0513 C.3 1 UNK 0.1031
34 C16 6.3054 -4.8856 0.3971 C.2 1 UNK 0.2151
35 C17 1.5107 -8.9028 -0.0955 C.3 1 UNK -0.0378
36 C18 7.4671 -5.7585 0.7829 C.3 1 UNK 0.0396
37 C19 5.3007 6.6370 -1.2439 C.3 1 UNK -0.0007
38 C20 0.1431 -7.1943 0.9907 C.3 1 UNK -0.0611
39 C21 0.3687 -8.5276 0.6220 C.3 1 UNK -0.0598
40 C22 8.5900 -5.7302 -0.2722 C.3 1 UNK 0.0230
41 C23 5.5562 8.1020 -0.9084 C.3 1 UNK -0.0451
42 C24 1.3285 3.3676 -1.1462 C.2 1 UNK 0.0440
43 C25 6.2231 5.7743 0.9174 C.2 1 UNK 0.2311
44 C26 4.4818 8.9856 -0.7784 C.3 1 UNK -0.0585
45 C27 6.8644 8.5595 -0.7311 C.3 1 UNK -0.0585
46 C28 6.5141 2.7587 2.1642 C.3 1 UNK -0.0181
47 C29 4.7155 10.3263 -0.4621 C.3 1 UNK -0.0615
48 C30 7.0973 9.9000 -0.4128 C.3 1 UNK -0.0615
49 C31 13.6335 -6.9005 -0.5946 C.3 1 UNK -0.0123
50 C32 10.6712 -6.8649 -0.7054 C.2 1 UNK 0.4003
51 C33 6.0231 10.7835 -0.2781 C.3 1 UNK -0.0617
52 C34 12.6534 -7.9951 -1.0622 C.3 1 UNK 0.0964
53 C35 14.9001 -6.9402 -1.4693 C.3 1 UNK -0.0596
54 C36 14.0168 -7.1397 0.8778 C.3 1 UNK -0.0596
55 H 5.3970 -2.4917 -0.5680 H 1 UNK 0.1495
56 H1 5.3425 -5.3779 2.1116 H 1 UNK 0.1495
57 H2 5.2822 1.9885 0.2835 H 1 UNK 0.1495
58 H3 3.9718 -8.7648 -1.4708 H 1 UNK 0.1653
59 H4 4.7985 4.0835 -1.1029 H 1 UNK 0.1495
60 H5 9.3251 -7.4816 0.6870 H 1 UNK 0.1520
61 H6 8.1633 5.1927 0.8954 H 1 UNK 0.1450
62 H7 7.3303 4.9694 -0.5757 H 1 UNK 0.1450
63 H8 3.3793 -4.3404 1.7409 H 1 UNK 0.0598
64 H9 4.1180 -3.9717 -1.1373 H 1 UNK 0.0337
65 H10 2.5254 -3.8342 -0.4311 H 1 UNK 0.0337
66 H11 5.9945 -0.3148 -0.5452 H 1 UNK 0.0595
67 H12 6.3579 -1.1400 2.1312 H 1 UNK 0.0296
68 H13 5.6448 0.4595 2.1784 H 1 UNK 0.0296
69 H14 2.4895 2.2019 0.9205 H 1 UNK 0.0598
70 H15 5.0195 -6.4735 -1.6525 H 1 UNK 0.0810
71 H16 8.2008 0.3695 2.0619 H 1 UNK 0.0377
72 H17 8.0013 -0.1802 0.4161 H 1 UNK 0.0377
73 H18 2.3544 1.5494 -1.4737 H 1 UNK 0.0348
74 H19 3.2727 2.9824 -1.8765 H 1 UNK 0.0348
75 H20 0.8938 -5.2016 0.9294 H 1 UNK 0.0624
76 H21 4.2380 6.3849 0.5903 H 1 UNK 0.0598
77 H22 1.6776 -9.8838 -0.3688 H 1 UNK 0.0638
78 H23 7.1210 -6.7652 0.8913 H 1 UNK 0.0374
79 H24 7.8690 -5.3847 1.7014 H 1 UNK 0.0374
80 H25 4.4644 6.5634 -1.9073 H 1 UNK 0.0336
81 H26 6.1670 6.2223 -1.7156 H 1 UNK 0.0336
82 H27 -0.7110 -6.9525 1.5171 H 1 UNK 0.0618
83 H28 -0.3218 -9.2481 0.8851 H 1 UNK 0.0618
84 H29 8.1686 -5.8594 -1.2472 H 1 UNK 0.0468
85 H30 9.1001 -4.7906 -0.2301 H 1 UNK 0.0468
86 H31 3.5162 8.6482 -0.9159 H 1 UNK 0.0620
87 H32 7.6579 7.9080 -0.8351 H 1 UNK 0.0620
88 H33 6.2874 3.7949 2.0237 H 1 UNK 0.0340
89 H34 7.1782 2.6485 2.9959 H 1 UNK 0.0340
90 H35 5.6104 2.2186 2.3553 H 1 UNK 0.0340
91 H36 3.9222 10.9791 -0.3643 H 1 UNK 0.0618
92 H37 8.0630 10.2377 -0.2771 H 1 UNK 0.0618
93 H38 13.1651 -5.9428 -0.6856 H 1 UNK 0.0328
94 H39 6.1954 11.7734 -0.0428 H 1 UNK 0.0618
95 H40 12.4585 -7.8681 -2.1066 H 1 UNK 0.0700
96 H41 13.0960 -8.9518 -0.8786 H 1 UNK 0.0700
97 H42 15.3673 -7.8984 -1.3772 H 1 UNK 0.0233
98 H43 15.5801 -6.1794 -1.1471 H 1 UNK 0.0233
99 H44 14.6331 -6.7703 -2.4914 H 1 UNK 0.0233
100 H45 14.4857 -8.0967 0.9733 H 1 UNK 0.0233
101 H46 13.1360 -7.1119 1.4847 H 1 UNK 0.0233
102 H47 14.6950 -6.3766 1.1983 H 1 UNK 0.0233
@<TRIPOS>BOND
1 29 1 1
2 1 46 1
3 22 2 2
4 25 3 2
5 32 4 2
6 34 5 2
7 42 6 ar
8 43 7 2
9 42 8 ar
10 50 9 1
11 9 52 1
12 50 10 2
13 22 11 am
14 34 12 am
15 25 13 am
16 14 27 1
17 28 14 1
18 32 15 am
19 40 16 1
20 16 50 am
21 43 17 am
22 12 18 1
23 18 19 1
24 18 22 1
25 19 21 1
26 11 20 1
27 20 23 1
28 20 25 1
29 21 24 1
30 21 28 1
31 23 29 1
32 24 27 1
33 24 31 1
34 13 26 1
35 26 30 1
36 26 32 1
37 27 35 1
38 30 42 1
39 31 38 1
40 15 33 1
41 33 37 1
42 33 43 1
43 36 34 1
44 35 39 1
45 36 40 1
46 37 41 1
47 38 39 1
48 41 44 1
49 41 45 1
50 44 47 1
51 45 48 1
52 47 51 1
53 48 51 1
54 52 49 1
55 49 53 1
56 49 54 1
57 11 55 1
58 12 56 1
59 13 57 1
60 14 58 1
61 15 59 1
62 16 60 1
63 17 61 1
64 17 62 1
65 18 63 1
66 19 64 1
67 19 65 1
68 20 66 1
69 23 67 1
70 23 68 1
71 26 69 1
72 28 70 1
73 29 71 1
74 29 72 1
75 30 73 1
76 30 74 1
77 31 75 1
78 33 76 1
79 35 77 1
80 36 78 1
81 36 79 1
82 37 80 1
83 37 81 1
84 38 82 1
85 39 83 1
86 40 84 1
87 40 85 1
88 44 86 1
89 45 87 1
90 46 88 1
91 46 89 1
92 46 90 1
93 47 91 1
94 48 92 1
95 49 93 1
96 51 94 1
97 52 95 1
98 52 96 1
99 53 97 1
100 53 98 1
101 53 99 1
102 54 100 1
103 54 101 1
104 54 102 1
@<TRIPOS>MOLECULE
FDBD00073
27 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 1.7001 -0.6523 0.5015 N.4 1 UNK 0.2385
2 N1 -2.8739 -0.6200 -0.7331 N.ar 1 UNK -0.2628
3 C 0.8830 -0.1411 -0.6172 C.3 1 UNK 0.0064
4 C1 1.5191 1.2141 -0.9781 C.3 1 UNK -0.0005
5 C2 2.7258 1.3445 -0.0593 C.3 1 UNK -0.0071
6 C3 3.0382 -0.0873 0.3264 C.3 1 UNK -0.0314
7 C4 -0.5840 -0.0215 -0.2614 C.ar 1 UNK 0.0182
8 C5 1.7250 -2.1076 0.5764 C.3 1 UNK -0.0425
9 C6 -0.9948 0.7582 0.8107 C.ar 1 UNK -0.0504
10 C7 -1.5494 -0.6850 -0.9966 C.ar 1 UNK 0.0360
11 C8 -2.3489 0.8500 1.1131 C.ar 1 UNK -0.0431
12 C9 -3.2401 0.1480 0.3175 C.ar 1 UNK 0.0276
13 H 1.2924 -0.3655 1.3914 H 1 UNK 0.2037
14 H1 0.8856 -0.8137 -1.4494 H 1 UNK 0.0904
15 H2 0.8272 2.0117 -0.8046 H 1 UNK 0.0325
16 H3 1.7948 1.2647 -2.0107 H 1 UNK 0.0325
17 H4 2.4866 1.9291 0.8044 H 1 UNK 0.0319
18 H5 3.5520 1.8383 -0.5266 H 1 UNK 0.0319
19 H6 3.5747 -0.5912 -0.4502 H 1 UNK 0.0814
20 H7 3.6611 -0.1755 1.1919 H 1 UNK 0.0814
21 H8 2.1424 -2.5041 -0.3255 H 1 UNK 0.0778
22 H9 0.7278 -2.4755 0.6998 H 1 UNK 0.0778
23 H10 2.3230 -2.4117 1.4100 H 1 UNK 0.0778
24 H11 -0.2999 1.2665 1.3797 H 1 UNK 0.0623
25 H12 -1.2406 -1.2638 -1.7932 H 1 UNK 0.0834
26 H13 -2.6797 1.4229 1.9051 H 1 UNK 0.0633
27 H14 -4.2454 0.2156 0.5407 H 1 UNK 0.0829
@<TRIPOS>BOND
1 1 3 1
2 1 6 1
3 1 8 1
4 2 10 ar
5 2 12 ar
6 3 4 1
7 3 7 1
8 4 5 1
9 5 6 1
10 7 9 ar
11 7 10 ar
12 9 11 ar
13 11 12 ar
14 1 13 1
15 3 14 1
16 4 15 1
17 4 16 1
18 5 17 1
19 5 18 1
20 6 19 1
21 6 20 1
22 8 21 1
23 8 22 1
24 8 23 1
25 9 24 1
26 10 25 1
27 11 26 1
28 12 27 1
@<TRIPOS>MOLECULE
FDBD00074
31 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.5388 1.3731 0.3533 S.3 1 UNK -0.1269
2 O 1.2115 -0.8117 -0.3408 O.3 1 UNK -0.3536
3 N -2.1258 -0.3789 -0.9177 N.4 1 UNK 0.2373
4 C 0.2364 0.2575 -0.3179 C.3 1 UNK 0.1224
5 C1 -0.5365 0.2475 1.0369 C.3 1 UNK 0.0036
6 C2 -0.7886 -0.0228 -1.4504 C.3 1 UNK -0.0010
7 C3 -1.7254 1.2207 0.9573 C.3 1 UNK -0.0067
8 C4 -1.1378 -1.1591 1.2368 C.3 1 UNK -0.0067
9 C5 -2.6633 0.7836 -0.1784 C.3 1 UNK -0.0314
10 C6 -1.9893 -1.5207 0.0106 C.3 1 UNK -0.0314
11 C7 1.0238 1.5464 -0.6057 C.3 1 UNK 0.0305
12 C8 2.3712 -0.4258 0.4091 C.3 1 UNK 0.1024
13 C9 3.5851 -1.1098 -0.1931 C.3 1 UNK -0.0292
14 H -2.7527 -0.6310 -1.6818 H 1 UNK 0.2034
15 H1 0.1306 0.5203 1.8277 H 1 UNK 0.0334
16 H2 -0.8811 0.8540 -2.0566 H 1 UNK 0.0843
17 H3 -0.4296 -0.8536 -2.0211 H 1 UNK 0.0843
18 H4 -1.3656 2.2096 0.7633 H 1 UNK 0.0320
19 H5 -2.2580 1.2131 1.8853 H 1 UNK 0.0320
20 H6 -1.7513 -1.1652 2.1134 H 1 UNK 0.0320
21 H7 -0.3506 -1.8745 1.3526 H 1 UNK 0.0320
22 H8 -3.6128 0.5200 0.2386 H 1 UNK 0.0814
23 H9 -2.7577 1.5993 -0.8644 H 1 UNK 0.0814
24 H10 -1.5244 -2.3340 -0.5065 H 1 UNK 0.0814
25 H11 -2.9667 -1.7910 0.3519 H 1 UNK 0.0814
26 H12 1.2443 1.6298 -1.6494 H 1 UNK 0.0407
27 H13 0.4743 2.4261 -0.3429 H 1 UNK 0.0407
28 H14 2.2810 -0.7226 1.4332 H 1 UNK 0.0710
29 H15 3.6856 -0.8203 -1.2183 H 1 UNK 0.0263
30 H16 3.4631 -2.1711 -0.1325 H 1 UNK 0.0263
31 H17 4.4622 -0.8202 0.3470 H 1 UNK 0.0263
@<TRIPOS>BOND
1 1 11 1
2 1 12 1
3 2 4 1
4 2 12 1
5 3 6 1
6 3 9 1
7 3 10 1
8 4 5 1
9 4 6 1
10 4 11 1
11 5 7 1
12 5 8 1
13 7 9 1
14 8 10 1
15 12 13 1
16 3 14 1
17 5 15 1
18 6 16 1
19 6 17 1
20 7 18 1
21 7 19 1
22 8 20 1
23 8 21 1
24 9 22 1
25 9 23 1
26 10 24 1
27 10 25 1
28 11 26 1
29 11 27 1
30 12 28 1
31 13 29 1
32 13 30 1
33 13 31 1
@<TRIPOS>MOLECULE
FDBD00075
31 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 0.0085 4.6295 -0.6891 Cl 1 UNK -0.0835
2 Cl1 -1.2003 -1.2874 2.3654 Cl 1 UNK -0.0829
3 O 2.1122 -2.9860 -1.7721 O.3 1 UNK -0.3636
4 O1 2.9711 -2.7568 0.6993 O.2 1 UNK -0.2705
5 N 2.5139 -0.5243 0.8464 N.am 1 UNK -0.2812
6 N1 0.2999 -1.6698 -0.8461 N.2 1 UNK -0.2428
7 C 0.6167 0.6924 -0.2086 C.ar 1 UNK 0.0232
8 C1 -0.1867 -0.5419 -0.4559 C.2 1 UNK 0.0793
9 C2 1.8367 0.6584 0.4852 C.ar 1 UNK 0.0428
10 C3 -1.6566 -0.5007 -0.2071 C.ar 1 UNK 0.0190
11 C4 1.7224 -1.7814 -1.1159 C.3 1 UNK 0.2246
12 C5 0.0677 1.9286 -0.5869 C.ar 1 UNK -0.0324
13 C6 2.4298 -1.7548 0.2281 C.2 1 UNK 0.2686
14 C7 2.4313 1.8659 0.8807 C.ar 1 UNK -0.0385
15 C8 0.6966 3.1206 -0.2293 C.ar 1 UNK 0.0417
16 C9 1.8684 3.0898 0.5190 C.ar 1 UNK -0.0416
17 C10 -2.1965 -0.8202 1.0342 C.ar 1 UNK 0.0501
18 C11 -2.4826 -0.1279 -1.2628 C.ar 1 UNK -0.0512
19 C12 -3.5776 -0.7664 1.2222 C.ar 1 UNK -0.0427
20 C13 -3.8637 -0.0742 -1.0745 C.ar 1 UNK -0.0611
21 C14 -4.4112 -0.3935 0.1679 C.ar 1 UNK -0.0603
22 H 1.6778 -3.0377 -2.6379 H 1 UNK 0.2125
23 H1 3.1127 -0.4656 1.6256 H 1 UNK 0.1550
24 H2 1.9806 -0.9759 -1.7712 H 1 UNK 0.0952
25 H3 -0.8073 1.9549 -1.1334 H 1 UNK 0.0639
26 H4 3.2948 1.8485 1.4456 H 1 UNK 0.0637
27 H5 2.3210 3.9716 0.8064 H 1 UNK 0.0633
28 H6 -2.0752 0.1079 -2.1812 H 1 UNK 0.0625
29 H7 -3.9827 -1.0025 2.1415 H 1 UNK 0.0632
30 H8 -4.4804 0.2018 -1.8546 H 1 UNK 0.0618
31 H9 -5.4330 -0.3539 0.3071 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 15 1
2 2 17 1
3 3 11 1
4 4 13 2
5 5 9 1
6 5 13 am
7 6 8 2
8 6 11 1
9 7 8 1
10 7 9 ar
11 7 12 ar
12 8 10 1
13 9 14 ar
14 10 17 ar
15 10 18 ar
16 11 13 1
17 12 15 ar
18 14 16 ar
19 15 16 ar
20 17 19 ar
21 18 20 ar
22 19 21 ar
23 20 21 ar
24 3 22 1
25 5 23 1
26 11 24 1
27 12 25 1
28 14 26 1
29 16 27 1
30 18 28 1
31 19 29 1
32 20 30 1
33 21 31 1
@<TRIPOS>MOLECULE
FDBD00076
47 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.4051 -1.6514 -0.2187 O.3 1 UNK -0.4892
2 O1 -5.1788 -1.7685 -0.0636 O.3 1 UNK -0.3831
3 O2 5.5184 1.6842 0.4120 O.3 1 UNK -0.4679
4 O3 5.9798 -0.5026 -0.1601 O.2 1 UNK -0.2509
5 N -3.6623 1.5561 0.5338 N.4 1 UNK 0.2307
6 C -4.4553 -0.7868 0.6838 C.3 1 UNK 0.1285
7 C1 -4.4163 0.5051 -0.1359 C.3 1 UNK -0.0035
8 C2 -3.5930 2.7543 -0.2917 C.3 1 UNK -0.0283
9 C3 -3.0691 -1.3426 1.0028 C.3 1 UNK 0.1204
10 C4 -3.3087 3.9644 0.5924 C.3 1 UNK -0.0219
11 C5 -2.5203 2.5956 -1.3655 C.3 1 UNK -0.0219
12 C6 1.7383 -1.2922 -0.2347 C.ar 1 UNK -0.0466
13 C7 3.2238 -1.1629 -0.2410 C.3 1 UNK -0.0176
14 C8 -1.0410 -1.5334 -0.2242 C.ar 1 UNK 0.1206
15 C9 1.0719 -1.6300 0.9432 C.ar 1 UNK -0.0551
16 C10 1.0149 -1.0749 -1.4074 C.ar 1 UNK -0.0551
17 C11 -0.3176 -1.7507 0.9486 C.ar 1 UNK -0.0197
18 C12 -0.3746 -1.1956 -1.4022 C.ar 1 UNK -0.0197
19 C13 3.6846 0.2637 0.0845 C.3 1 UNK 0.0489
20 C14 5.1903 0.3981 0.0883 C.2 1 UNK 0.3071
21 C15 6.9201 1.9703 0.4555 C.3 1 UNK 0.0817
22 H -6.0626 -1.4284 -0.2735 H 1 UNK 0.2102
23 H1 -2.7162 1.2225 0.7180 H 1 UNK 0.2017
24 H2 -4.1347 1.7895 1.4072 H 1 UNK 0.2017
25 H3 -4.9253 -0.5600 1.6179 H 1 UNK 0.0681
26 H4 -3.9582 0.3004 -1.0810 H 1 UNK 0.0841
27 H5 -5.4224 0.8482 -0.2585 H 1 UNK 0.0841
28 H6 -4.5309 2.9028 -0.7849 H 1 UNK 0.0845
29 H7 -2.5048 -0.6121 1.5440 H 1 UNK 0.0725
30 H8 -3.1606 -2.2259 1.5997 H 1 UNK 0.0725
31 H9 -2.3724 3.8288 1.0922 H 1 UNK 0.0284
32 H10 -4.0886 4.0673 1.3177 H 1 UNK 0.0284
33 H11 -3.2657 4.8459 -0.0126 H 1 UNK 0.0284
34 H12 -1.5688 2.4452 -0.8997 H 1 UNK 0.0284
35 H13 -2.4864 3.4785 -1.9690 H 1 UNK 0.0284
36 H14 -2.7536 1.7518 -1.9807 H 1 UNK 0.0284
37 H15 3.5884 -1.4296 -1.2110 H 1 UNK 0.0318
38 H16 3.6125 -1.8132 0.5145 H 1 UNK 0.0318
39 H17 1.6071 -1.7906 1.8108 H 1 UNK 0.0621
40 H18 1.5078 -0.8248 -2.2789 H 1 UNK 0.0621
41 H19 -0.8105 -2.0007 1.8201 H 1 UNK 0.0654
42 H20 -0.9097 -1.0350 -2.2699 H 1 UNK 0.0654
43 H21 3.3135 0.5321 1.0516 H 1 UNK 0.0381
44 H22 3.3020 0.9110 -0.6768 H 1 UNK 0.0381
45 H23 7.0665 2.9976 0.7165 H 1 UNK 0.0661
46 H24 7.3527 1.7811 -0.5047 H 1 UNK 0.0661
47 H25 7.3890 1.3461 1.1872 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 9 1
2 1 14 1
3 2 6 1
4 3 20 1
5 3 21 1
6 4 20 2
7 5 7 1
8 5 8 1
9 6 7 1
10 6 9 1
11 8 10 1
12 8 11 1
13 12 13 1
14 12 15 ar
15 12 16 ar
16 13 19 1
17 14 17 ar
18 14 18 ar
19 15 17 ar
20 16 18 ar
21 19 20 1
22 2 22 1
23 5 23 1
24 5 24 1
25 6 25 1
26 7 26 1
27 7 27 1
28 8 28 1
29 9 29 1
30 9 30 1
31 10 31 1
32 10 32 1
33 10 33 1
34 11 34 1
35 11 35 1
36 11 36 1
37 13 37 1
38 13 38 1
39 15 39 1
40 16 40 1
41 17 41 1
42 18 42 1
43 19 43 1
44 19 44 1
45 21 45 1
46 21 46 1
47 21 47 1
@<TRIPOS>MOLECULE
FDBD00077
53 54 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 5.1242 -18.1743 -0.1558 C.ar 1 UNK 0.0000
2 N 5.2205 -19.4693 0.2093 N.ar 1 UNK 0.0000
3 C1 3.8619 -17.6081 -0.3523 C.ar 1 UNK 0.0000
4 C2 4.1175 -20.2306 0.3578 C.ar 1 UNK 0.0000
5 N1 2.7579 -18.3666 -0.1972 N.ar 1 UNK 0.0000
6 C3 2.8571 -19.6682 0.1423 C.ar 1 UNK 0.0000
7 C4 6.3764 -17.3531 -0.3507 C.2 1 UNK 0.0000
8 N2 7.5715 -17.9397 -0.1436 N.am 1 UNK 0.0000
9 O 6.2674 -16.1861 -0.6923 O.2 1 UNK 0.0000
10 C5 8.7827 -17.1610 -0.3248 C.3 1 UNK 0.0000
11 C6 9.9760 -18.0607 -0.4870 C.2 1 UNK 0.0000
12 C7 8.9792 -16.2005 0.8670 C.3 1 UNK 0.0000
13 C8 10.2235 -15.3421 0.6573 C.ar 1 UNK 0.0000
14 C9 11.3615 -15.5663 1.4363 C.ar 1 UNK 0.0000
15 C10 10.2302 -14.3410 -0.3177 C.ar 1 UNK 0.0000
16 C11 12.5315 -14.8443 1.1881 C.ar 1 UNK 0.0000
17 C12 11.3927 -13.6016 -0.5484 C.ar 1 UNK 0.0000
18 C13 12.5494 -13.8687 0.1889 C.ar 1 UNK 0.0000
19 O1 9.8967 -19.2519 -0.2307 O.2 1 UNK 0.0000
20 N3 11.1002 -17.4622 -0.9235 N.am 1 UNK 0.0000
21 C14 12.3151 -18.2408 -1.0566 C.3 1 UNK 0.0000
22 C15 13.5131 -17.2854 -0.9068 C.3 1 UNK 0.0000
23 C16 14.6303 -17.9681 -0.0972 C.3 1 UNK 0.0000
24 C17 15.8886 -17.0813 -0.1186 C.3 1 UNK 0.0000
25 C18 14.1748 -18.1683 1.3604 C.3 1 UNK 0.0000
26 B 12.3468 -20.1591 0.2886 B 1 UNK 0.0000
27 O2 11.3095 -18.3775 2.2293 O.3 1 UNK 0.0000
28 O3 12.3238 -20.6960 0.6988 O.3 1 UNK 0.0000
29 H 3.7750 -16.6139 -0.6150 H 1 UNK 0.0000
30 H1 4.2039 -21.2226 0.6290 H 1 UNK 0.0000
31 H2 2.0072 -20.2450 0.2422 H 1 UNK 0.0000
32 H3 7.6225 -18.8848 0.1273 H 1 UNK 0.0000
33 H4 8.6847 -16.5806 -1.2183 H 1 UNK 0.0000
34 H5 9.0915 -16.7711 1.7652 H 1 UNK 0.0000
35 H6 8.1246 -15.5612 0.9427 H 1 UNK 0.0000
36 H7 11.3378 -16.2653 2.1951 H 1 UNK 0.0000
37 H8 9.3777 -14.1483 -0.8664 H 1 UNK 0.0000
38 H9 13.3816 -15.0317 1.7425 H 1 UNK 0.0000
39 H10 11.3973 -12.8577 -1.2637 H 1 UNK 0.0000
40 H11 13.4172 -13.3448 -0.0050 H 1 UNK 0.0000
41 H12 11.0969 -16.5042 -1.1502 H 1 UNK 0.0000
42 H13 12.3749 -18.6746 -2.0329 H 1 UNK 0.0000
43 H14 13.1979 -16.3983 -0.3982 H 1 UNK 0.0000
44 H15 13.8857 -17.0330 -1.8776 H 1 UNK 0.0000
45 H16 14.8490 -18.9207 -0.5326 H 1 UNK 0.0000
46 H17 15.6626 -16.1309 0.3180 H 1 UNK 0.0000
47 H18 16.2096 -16.9420 -1.1298 H 1 UNK 0.0000
48 H19 16.6681 -17.5547 0.4410 H 1 UNK 0.0000
49 H20 13.9552 -17.2175 1.7992 H 1 UNK 0.0000
50 H21 14.9551 -18.6457 1.9156 H 1 UNK 0.0000
51 H22 13.2977 -18.7809 1.3790 H 1 UNK 0.0000
52 H23 11.2462 -17.4871 1.8498 H 1 UNK 0.0000
53 H24 12.6509 -21.4777 0.2268 H 1 UNK 0.0000
@<TRIPOS>BOND
1 1 7 1
2 1 2 ar
3 1 3 ar
4 2 4 ar
5 3 5 ar
6 4 6 ar
7 6 5 ar
8 7 8 am
9 7 9 2
10 8 10 1
11 10 11 1
12 10 12 1
13 11 19 2
14 11 20 am
15 12 13 1
16 13 14 ar
17 13 15 ar
18 14 16 ar
19 15 17 ar
20 16 18 ar
21 18 17 ar
22 20 21 1
23 21 22 1
24 21 26 1
25 22 23 1
26 23 24 1
27 23 25 1
28 26 27 1
29 26 28 1
30 3 29 1
31 4 30 1
32 6 31 1
33 8 32 1
34 10 33 1
35 12 34 1
36 12 35 1
37 14 36 1
38 15 37 1
39 16 38 1
40 17 39 1
41 18 40 1
42 20 41 1
43 21 42 1
44 22 43 1
45 22 44 1
46 23 45 1
47 24 46 1
48 24 47 1
49 24 48 1
50 25 49 1
51 25 50 1
52 25 51 1
53 27 52 1
54 28 53 1
@<TRIPOS>MOLECULE
FDBD00078
18 17 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 3.4322 -0.7800 0.3294 Cl 1 UNK -0.0921
2 O -0.5334 0.2908 -1.5661 O.3 1 UNK -0.3730
3 C -0.5762 0.0971 -0.1512 C.3 1 UNK 0.1456
4 C1 -1.1128 1.3857 0.5103 C.3 1 UNK -0.0117
5 C2 -0.2074 2.6017 0.3339 C.3 1 UNK -0.0614
6 C3 0.7971 -0.2615 0.3771 C.2 1 UNK -0.0297
7 C4 -1.4858 -1.0310 0.1402 C.1 1 UNK -0.0667
8 C5 1.9157 -0.3589 -0.3497 C.2 1 UNK 0.0043
9 C6 -2.2295 -1.9439 0.3760 C.1 1 UNK -0.1160
10 H 0.0605 1.0291 -1.7736 H 1 UNK 0.2117
11 H1 -1.2283 1.2022 1.5581 H 1 UNK 0.0303
12 H2 -2.0384 1.6180 0.0263 H 1 UNK 0.0303
13 H3 0.7355 2.4156 0.8042 H 1 UNK 0.0231
14 H4 -0.6674 3.4570 0.7831 H 1 UNK 0.0231
15 H5 -0.0556 2.7850 -0.7093 H 1 UNK 0.0231
16 H6 0.8770 -0.4475 1.3891 H 1 UNK 0.0619
17 H7 1.8635 -0.1724 -1.3634 H 1 UNK 0.0744
18 H8 -2.8451 -2.6995 0.5712 H 1 UNK 0.1229
@<TRIPOS>BOND
1 1 8 1
2 2 3 1
3 3 4 1
4 3 6 1
5 3 7 1
6 4 5 1
7 6 8 2
8 7 9 3
9 2 10 1
10 4 11 1
11 4 12 1
12 5 13 1
13 5 14 1
14 5 15 1
15 6 16 1
16 8 17 1
17 9 18 1
@<TRIPOS>MOLECULE
FDBD00079
29 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 5.0203 -5.8283 0.6874 C.ar 1 UNK -0.0414
2 C1 4.2156 -5.3135 -0.3321 C.ar 1 UNK -0.0133
3 H 4.5522 -4.5253 -0.9070 H 1 UNK 0.0658
4 C2 2.9552 -5.8658 -0.5733 C.ar 1 UNK 0.1585
5 C3 2.4980 -6.9303 0.2086 C.ar 1 UNK 0.1582
6 O 1.2451 -7.4830 -0.0304 O.3 1 UNK -0.5033
7 H1 0.9399 -8.1966 0.4946 H 1 UNK 0.2923
8 C4 3.3005 -7.4404 1.2323 C.ar 1 UNK -0.0163
9 H2 2.9621 -8.2254 1.8104 H 1 UNK 0.0655
10 O1 2.1580 -5.3553 -1.5910 O.3 1 UNK -0.5033
11 H3 2.4661 -4.6416 -2.1142 H 1 UNK 0.2923
12 C5 4.5609 -6.8881 1.4736 C.ar 1 UNK -0.0548
13 H4 5.1522 -7.2626 2.2320 H 1 UNK 0.0621
14 C6 6.4012 -5.2320 0.9425 C.3 1 UNK 0.0023
15 H5 6.3985 -4.2111 0.6222 H 1 UNK 0.0337
16 H6 6.6224 -5.2938 1.9875 H 1 UNK 0.0337
17 C7 7.4821 -5.9958 0.1507 C.3 1 UNK 0.1349
18 N 7.4267 -7.4227 0.5154 N.3 1 UNK -0.2424
19 H7 6.4942 -7.7842 0.3149 H 1 UNK 0.1415
20 N1 8.3685 -8.1523 -0.2134 N.3 1 UNK -0.2695
21 H8 8.1727 -8.0602 -1.2102 H 1 UNK 0.1368
22 H9 9.3029 -7.7942 -0.0159 H 1 UNK 0.1368
23 C8 7.2160 -5.8380 -1.3611 C.3 1 UNK -0.0347
24 H10 7.9595 -6.3752 -1.9121 H 1 UNK 0.0253
25 H11 6.2474 -6.2278 -1.5954 H 1 UNK 0.0253
26 H12 7.2566 -4.8016 -1.6241 H 1 UNK 0.0253
27 C9 8.8189 -5.4012 0.5079 C.2 1 UNK 0.3769
28 O2 9.1696 -4.3324 -0.0617 O.co2 1 UNK -0.2442
29 O3 9.5406 -6.0092 1.3437 O.co2 1 UNK -0.2442
@<TRIPOS>BOND
1 1 14 1
2 1 12 ar
3 1 2 ar
4 12 8 ar
5 2 4 ar
6 4 10 1
7 8 5 ar
8 5 4 ar
9 5 6 1
10 14 17 1
11 17 27 1
12 17 23 1
13 17 18 1
14 27 29 ar
15 27 28 ar
16 18 20 1
17 12 13 1
18 2 3 1
19 8 9 1
20 10 11 1
21 6 7 1
22 14 16 1
23 14 15 1
24 23 26 1
25 23 25 1
26 23 24 1
27 18 19 1
28 20 22 1
29 20 21 1
@<TRIPOS>MOLECULE
FDBD00080
27 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 3.3888 0.0526 -0.5981 N.4 1 UNK 0.2228
2 C 2.0831 0.0002 0.0827 C.3 1 UNK -0.0152
3 C1 0.9797 -0.0013 -1.0080 C.3 1 UNK 0.0177
4 C2 1.9984 1.2309 0.9959 C.3 1 UNK -0.0188
5 C3 2.0660 -1.2787 0.9310 C.3 1 UNK -0.0188
6 C4 -0.4494 -0.0010 -0.5158 C.ar 1 UNK -0.0418
7 C5 -1.0899 -1.2087 -0.2940 C.ar 1 UNK -0.0584
8 C6 -1.0902 1.2072 -0.2966 C.ar 1 UNK -0.0584
9 C7 -2.4089 -1.2084 0.1598 C.ar 1 UNK -0.0615
10 C8 -2.4090 1.2076 0.1574 C.ar 1 UNK -0.0615
11 C9 -3.0685 -0.0003 0.3855 C.ar 1 UNK -0.0617
12 H 3.4383 0.8928 -1.1743 H 1 UNK 0.1999
13 H1 3.4975 -0.7718 -1.1889 H 1 UNK 0.1999
14 H2 4.1344 0.0731 0.0976 H 1 UNK 0.1999
15 H3 1.1171 -0.8756 -1.6093 H 1 UNK 0.0371
16 H4 1.0995 0.9217 -1.5359 H 1 UNK 0.0371
17 H5 2.0107 2.1191 0.3994 H 1 UNK 0.0287
18 H6 2.8346 1.2379 1.6634 H 1 UNK 0.0287
19 H7 1.0908 1.1936 1.5615 H 1 UNK 0.0287
20 H8 2.1252 -2.1330 0.2895 H 1 UNK 0.0287
21 H9 1.1585 -1.3195 1.4965 H 1 UNK 0.0287
22 H10 2.9023 -1.2752 1.5985 H 1 UNK 0.0287
23 H11 -0.5966 -2.0993 -0.4627 H 1 UNK 0.0620
24 H12 -0.5971 2.0976 -0.4674 H 1 UNK 0.0620
25 H13 -2.8967 -2.1020 0.3286 H 1 UNK 0.0618
26 H14 -2.8969 2.1015 0.3246 H 1 UNK 0.0618
27 H15 -4.0444 -0.0000 0.7212 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 2 4 1
4 2 5 1
5 3 6 1
6 6 7 ar
7 6 8 ar
8 7 9 ar
9 8 10 ar
10 9 11 ar
11 10 11 ar
12 1 12 1
13 1 13 1
14 1 14 1
15 3 15 1
16 3 16 1
17 4 17 1
18 4 18 1
19 4 19 1
20 5 20 1
21 5 21 1
22 5 22 1
23 7 23 1
24 8 24 1
25 9 25 1
26 10 26 1
27 11 27 1
@<TRIPOS>MOLECULE
FDBD00081
48 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.3001 -0.0961 3.4236 O.2 1 UNK -0.2747
2 N -3.8311 0.3552 -0.4995 N.4 1 UNK 0.2288
3 N1 3.0729 -0.3912 1.9869 N.am 1 UNK -0.3283
4 C 0.8701 -0.0412 1.0691 C.3 1 UNK 0.0977
5 C1 -0.5981 0.0807 1.4799 C.3 1 UNK -0.0261
6 C2 1.3147 1.1406 0.2099 C.ar 1 UNK -0.0204
7 C3 1.0958 -1.2109 0.1135 C.ar 1 UNK -0.0204
8 C4 1.7452 0.6920 -1.0596 C.ar 1 UNK -0.0131
9 C5 1.6114 -0.7476 -1.1185 C.ar 1 UNK -0.0131
10 C6 -1.5077 0.1658 0.2578 C.3 1 UNK -0.0110
11 C7 1.7466 -0.1815 2.2823 C.2 1 UNK 0.2254
12 C8 -2.9744 0.2538 0.6760 C.3 1 UNK -0.0334
13 C9 1.3331 2.4881 0.5381 C.ar 1 UNK -0.0567
14 C10 0.8632 -2.5607 0.3307 C.ar 1 UNK -0.0567
15 C11 2.1981 1.5928 -2.0103 C.ar 1 UNK -0.0537
16 C12 1.8978 -1.6360 -2.1427 C.ar 1 UNK -0.0537
17 C13 1.7895 3.3947 -0.4203 C.ar 1 UNK -0.0614
18 C14 1.1519 -3.4549 -0.7017 C.ar 1 UNK -0.0614
19 C15 2.2178 2.9514 -1.6821 C.ar 1 UNK -0.0612
20 C16 1.6645 -2.9970 -1.9264 C.ar 1 UNK -0.0612
21 C17 -5.2336 0.4296 -0.1152 C.3 1 UNK -0.0284
22 C18 -5.6330 -0.8150 0.6726 C.3 1 UNK -0.0219
23 C19 -6.0947 0.5873 -1.3643 C.3 1 UNK -0.0219
24 H -3.6892 -0.4657 -1.0880 H 1 UNK 0.2016
25 H1 -3.5870 1.2048 -1.0084 H 1 UNK 0.2016
26 H2 3.7285 -0.4959 2.7138 H 1 UNK 0.1450
27 H3 3.3670 -0.4366 1.0484 H 1 UNK 0.1450
28 H4 -0.7231 0.9643 2.0703 H 1 UNK 0.0283
29 H5 -0.8661 -0.7895 2.0418 H 1 UNK 0.0283
30 H6 -1.3670 -0.7068 -0.3453 H 1 UNK 0.0317
31 H7 -1.2561 1.0465 -0.2954 H 1 UNK 0.0317
32 H8 -3.2368 -0.6236 1.2293 H 1 UNK 0.0814
33 H9 -3.1115 1.1246 1.2825 H 1 UNK 0.0814
34 H10 1.0178 2.8118 1.4659 H 1 UNK 0.0621
35 H11 0.4867 -2.8952 1.2315 H 1 UNK 0.0621
36 H12 2.5132 1.2685 -2.9380 H 1 UNK 0.0624
37 H13 2.2742 -1.3009 -3.0433 H 1 UNK 0.0624
38 H14 1.8124 4.4024 -0.1990 H 1 UNK 0.0618
39 H15 0.9867 -4.4642 -0.5633 H 1 UNK 0.0618
40 H16 2.5516 3.6380 -2.3765 H 1 UNK 0.0618
41 H17 1.8717 -3.6745 -2.6767 H 1 UNK 0.0618
42 H18 -5.3862 1.2799 0.5161 H 1 UNK 0.0845
43 H19 -5.4903 -1.6834 0.0640 H 1 UNK 0.0284
44 H20 -6.6624 -0.7430 0.9555 H 1 UNK 0.0284
45 H21 -5.0263 -0.8913 1.5507 H 1 UNK 0.0284
46 H22 -5.9515 -0.2575 -2.0052 H 1 UNK 0.0284
47 H23 -5.8118 1.4799 -1.8821 H 1 UNK 0.0284
48 H24 -7.1248 0.6501 -1.0818 H 1 UNK 0.0284
@<TRIPOS>BOND
1 1 11 2
2 2 12 1
3 2 21 1
4 3 11 am
5 4 5 1
6 4 6 1
7 4 7 1
8 4 11 1
9 5 10 1
10 6 8 ar
11 6 13 ar
12 7 9 ar
13 7 14 ar
14 8 9 1
15 8 15 ar
16 9 16 ar
17 10 12 1
18 13 17 ar
19 14 18 ar
20 15 19 ar
21 16 20 ar
22 17 19 ar
23 18 20 ar
24 21 22 1
25 21 23 1
26 2 24 1
27 2 25 1
28 3 26 1
29 3 27 1
30 5 28 1
31 5 29 1
32 10 30 1
33 10 31 1
34 12 32 1
35 12 33 1
36 13 34 1
37 14 35 1
38 15 36 1
39 16 37 1
40 17 38 1
41 18 39 1
42 19 40 1
43 20 41 1
44 21 42 1
45 22 43 1
46 22 44 1
47 22 45 1
48 23 46 1
49 23 47 1
50 23 48 1
@<TRIPOS>MOLECULE
FDBD00082
45 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.2421 1.4059 1.6782 O.3 1 UNK -0.3835
2 O1 3.5426 -0.4131 -1.6077 O.3 1 UNK -0.4951
3 N -2.3974 -2.3616 0.0088 N.4 1 UNK 0.2312
4 C -1.5979 -0.0487 -0.2112 C.3 1 UNK 0.0321
5 C1 -0.6980 1.0757 0.3899 C.3 1 UNK 0.0987
6 C2 -3.0394 0.4487 -0.4414 C.3 1 UNK -0.0424
7 C3 -0.7842 2.3543 -0.4812 C.3 1 UNK -0.0194
8 C4 -3.0802 1.7118 -1.2951 C.3 1 UNK -0.0524
9 C5 -2.2237 2.8207 -0.6986 C.3 1 UNK -0.0501
10 C6 -1.6466 -1.3078 0.6675 C.3 1 UNK -0.0265
11 C7 0.7637 0.6314 0.5226 C.ar 1 UNK -0.0122
12 C8 1.4939 0.3076 -0.6172 C.ar 1 UNK -0.0140
13 C9 1.3514 0.5554 1.7820 C.ar 1 UNK -0.0556
14 C10 -2.4472 -3.5662 0.8432 C.3 1 UNK -0.0433
15 C11 -1.8140 -2.6794 -1.2981 C.3 1 UNK -0.0433
16 C12 2.8237 -0.0960 -0.4964 C.ar 1 UNK 0.1204
17 C13 2.6810 0.1520 1.9027 C.ar 1 UNK -0.0580
18 C14 3.4173 -0.1735 0.7636 C.ar 1 UNK -0.0199
19 C15 4.8969 -0.8170 -1.4117 C.3 1 UNK 0.0788
20 H -2.1657 1.6845 1.5773 H 1 UNK 0.2106
21 H1 -3.3494 -2.0239 -0.1331 H 1 UNK 0.2028
22 H2 -1.1467 -0.3073 -1.1463 H 1 UNK 0.0384
23 H3 -3.4877 0.6586 0.5072 H 1 UNK 0.0271
24 H4 -3.5739 -0.3185 -0.9617 H 1 UNK 0.0271
25 H5 -0.3423 2.1504 -1.4341 H 1 UNK 0.0296
26 H6 -0.2650 3.1344 0.0354 H 1 UNK 0.0296
27 H7 -4.0922 2.0529 -1.3621 H 1 UNK 0.0265
28 H8 -2.6918 1.4736 -2.2632 H 1 UNK 0.0265
29 H9 -2.2221 3.6571 -1.3659 H 1 UNK 0.0266
30 H10 -2.6372 3.0939 0.2497 H 1 UNK 0.0266
31 H11 -0.6487 -1.6482 0.8499 H 1 UNK 0.0818
32 H12 -2.1295 -1.0656 1.5911 H 1 UNK 0.0818
33 H13 1.0530 0.3659 -1.5485 H 1 UNK 0.0658
34 H14 0.8051 0.7967 2.6237 H 1 UNK 0.0621
35 H15 -1.4542 -3.9323 1.0007 H 1 UNK 0.0777
36 H16 -3.0302 -4.3167 0.3516 H 1 UNK 0.0777
37 H17 -2.8935 -3.3287 1.7862 H 1 UNK 0.0777
38 H18 -0.8138 -3.0355 -1.1651 H 1 UNK 0.0777
39 H19 -1.8013 -1.7993 -1.9066 H 1 UNK 0.0777
40 H20 -2.4011 -3.4353 -1.7765 H 1 UNK 0.0777
41 H21 3.1201 0.0943 2.8348 H 1 UNK 0.0619
42 H22 4.4012 -0.4717 0.8530 H 1 UNK 0.0654
43 H23 5.3444 -1.0360 -2.3586 H 1 UNK 0.0660
44 H24 4.9228 -1.6906 -0.7945 H 1 UNK 0.0660
45 H25 5.4392 -0.0273 -0.9350 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 5 1
2 2 16 1
3 2 19 1
4 3 10 1
5 3 14 1
6 3 15 1
7 4 5 1
8 4 6 1
9 4 10 1
10 5 7 1
11 5 11 1
12 6 8 1
13 7 9 1
14 8 9 1
15 11 12 ar
16 11 13 ar
17 12 16 ar
18 13 17 ar
19 16 18 ar
20 17 18 ar
21 1 20 1
22 3 21 1
23 4 22 1
24 6 23 1
25 6 24 1
26 7 25 1
27 7 26 1
28 8 27 1
29 8 28 1
30 9 29 1
31 9 30 1
32 10 31 1
33 10 32 1
34 12 33 1
35 13 34 1
36 14 35 1
37 14 36 1
38 14 37 1
39 15 38 1
40 15 39 1
41 15 40 1
42 17 41 1
43 18 42 1
44 19 43 1
45 19 44 1
46 19 45 1
@<TRIPOS>MOLECULE
FDBD00083
33 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.6129 0.2039 1.0380 O.3 1 UNK -0.3094
2 O1 1.2876 -0.4886 -1.8957 O.3 1 UNK -0.3803
3 O2 4.0666 -1.5204 0.1480 O.3 1 UNK -0.3862
4 O3 2.3692 2.8702 0.7606 O.3 1 UNK -0.3924
5 N -0.2806 -1.0797 0.3796 N.ar 1 UNK -0.1333
6 N1 -2.3558 -1.9098 0.3990 N.ar 1 UNK -0.2989
7 N2 -0.7770 1.2504 -0.1005 N.ar 1 UNK -0.1731
8 N3 -3.1780 1.6214 -0.3326 N.ar 1 UNK -0.2186
9 N4 -4.7790 -0.1421 -0.0998 N.pl3 1 UNK -0.3412
10 C 1.9227 -1.2106 -0.8484 C.3 1 UNK 0.1728
11 C1 1.1744 -1.0427 0.4706 C.3 1 UNK 0.2980
12 C2 3.2532 -0.5617 -0.5248 C.3 1 UNK 0.1183
13 C3 2.8814 0.5577 0.4498 C.3 1 UNK 0.1169
14 C4 2.7219 1.9137 -0.2234 C.3 1 UNK 0.0732
15 C5 -1.1188 -0.0277 0.1217 C.ar 1 UNK 0.3369
16 C6 -1.0764 -2.1880 0.5378 C.ar 1 UNK 0.2499
17 C7 -2.3969 -0.5631 0.1387 C.ar 1 UNK 0.1769
18 C8 -3.4497 0.3146 -0.0999 C.ar 1 UNK 0.1499
19 C9 -1.8778 2.0025 -0.3186 C.ar 1 UNK 0.1247
20 H 0.4357 -0.9031 -2.1038 H 1 UNK 0.2103
21 H1 4.3041 -2.2316 -0.4673 H 1 UNK 0.2100
22 H2 2.2645 3.7397 0.3435 H 1 UNK 0.2095
23 H3 -3.1161 -2.5315 0.4670 H 1 UNK 0.1712
24 H4 -5.5160 0.4881 -0.2699 H 1 UNK 0.1438
25 H5 -4.9731 -1.0922 0.0703 H 1 UNK 0.1438
26 H6 1.9801 -2.2263 -1.1799 H 1 UNK 0.0716
27 H7 1.4080 -1.8869 1.0851 H 1 UNK 0.1445
28 H8 3.7821 -0.2073 -1.3847 H 1 UNK 0.0649
29 H9 3.6716 0.6495 1.1654 H 1 UNK 0.0648
30 H10 3.6441 2.1966 -0.6864 H 1 UNK 0.0584
31 H11 1.9589 1.8619 -0.9718 H 1 UNK 0.0584
32 H12 -0.7127 -3.1319 0.7423 H 1 UNK 0.1600
33 H13 -1.7049 3.0038 -0.4992 H 1 UNK 0.1050
@<TRIPOS>BOND
1 1 11 1
2 1 13 1
3 2 10 1
4 3 12 1
5 4 14 1
6 5 11 1
7 5 15 ar
8 5 16 ar
9 6 16 ar
10 6 17 ar
11 7 15 ar
12 7 19 ar
13 8 18 ar
14 8 19 ar
15 9 18 1
16 10 11 1
17 10 12 1
18 12 13 1
19 13 14 1
20 15 17 ar
21 17 18 ar
22 2 20 1
23 3 21 1
24 4 22 1
25 6 23 1
26 9 24 1
27 9 25 1
28 10 26 1
29 11 27 1
30 12 28 1
31 13 29 1
32 14 30 1
33 14 31 1
34 16 32 1
35 19 33 1
@<TRIPOS>MOLECULE
FDBD00084
52 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.7506 0.1789 0.0513 O.3 1 UNK -0.3792
2 O1 2.3292 1.6517 0.3725 O.3 1 UNK -0.4892
3 O2 4.9845 1.1348 1.0158 O.3 1 UNK -0.3831
4 N 2.9386 -1.8105 0.0938 N.4 1 UNK 0.2307
5 C -4.2498 -1.9439 0.9992 C.3 1 UNK -0.0175
6 C1 -3.7819 -3.3515 0.7947 C.3 1 UNK -0.0478
7 C2 -2.8708 -2.3405 1.4269 C.3 1 UNK -0.0478
8 C3 -4.4116 -1.0562 -0.1867 C.3 1 UNK 0.0505
9 C4 -3.8784 1.0607 -1.0568 C.3 1 UNK 0.0516
10 C5 -3.1518 2.3745 -0.7531 C.3 1 UNK -0.0041
11 C6 -1.7032 2.1832 -0.4557 C.ar 1 UNK -0.0450
12 C7 3.9843 0.1329 1.2209 C.3 1 UNK 0.1285
13 C8 3.9597 -0.7769 -0.0097 C.3 1 UNK -0.0035
14 C9 2.8987 -2.6258 -1.1127 C.3 1 UNK -0.0283
15 C10 2.6497 0.8255 1.4876 C.3 1 UNK 0.1204
16 C11 -0.7679 2.2224 -1.4899 C.ar 1 UNK -0.0550
17 C12 -1.2835 1.9654 0.8564 C.ar 1 UNK -0.0550
18 C13 0.9991 1.8269 0.0989 C.ar 1 UNK 0.1206
19 C14 1.8550 -3.7258 -0.9478 C.3 1 UNK -0.0219
20 C15 2.5916 -1.7565 -2.3288 C.3 1 UNK -0.0219
21 C16 0.5873 2.0436 -1.2118 C.ar 1 UNK -0.0197
22 C17 0.0716 1.7868 1.1346 C.ar 1 UNK -0.0197
23 H 5.8389 0.7085 0.8450 H 1 UNK 0.2102
24 H1 2.0291 -1.3689 0.2284 H 1 UNK 0.2017
25 H2 3.1637 -2.4123 0.8860 H 1 UNK 0.2017
26 H3 -5.0895 -1.4892 1.4820 H 1 UNK 0.0323
27 H4 -3.5800 -3.7102 -0.1929 H 1 UNK 0.0269
28 H5 -4.1475 -4.3185 1.0709 H 1 UNK 0.0269
29 H6 -2.6329 -2.4114 2.4677 H 1 UNK 0.0269
30 H7 -1.8832 -1.9812 1.2259 H 1 UNK 0.0269
31 H8 -3.9851 -1.5289 -1.0467 H 1 UNK 0.0562
32 H9 -5.4524 -0.8761 -0.3575 H 1 UNK 0.0562
33 H10 -4.9143 1.2597 -1.2361 H 1 UNK 0.0563
34 H11 -3.4459 0.6072 -1.9241 H 1 UNK 0.0563
35 H12 -3.6164 2.8331 0.0947 H 1 UNK 0.0335
36 H13 -3.2211 2.9882 -1.6268 H 1 UNK 0.0335
37 H14 4.1942 -0.4825 2.0707 H 1 UNK 0.0681
38 H15 3.7607 -0.1807 -0.8757 H 1 UNK 0.0841
39 H16 4.9117 -1.2600 -0.0816 H 1 UNK 0.0841
40 H17 3.8547 -3.0805 -1.2681 H 1 UNK 0.0845
41 H18 1.8839 0.0904 1.6222 H 1 UNK 0.0725
42 H19 2.7208 1.4221 2.3730 H 1 UNK 0.0725
43 H20 -1.0785 2.3837 -2.4607 H 1 UNK 0.0621
44 H21 -1.9755 1.9364 1.6214 H 1 UNK 0.0621
45 H22 0.8930 -3.2842 -0.7915 H 1 UNK 0.0284
46 H23 2.1089 -4.3350 -0.1056 H 1 UNK 0.0284
47 H24 1.8309 -4.3299 -1.8306 H 1 UNK 0.0284
48 H25 1.6383 -1.2878 -2.2006 H 1 UNK 0.0284
49 H26 2.5739 -2.3663 -3.2078 H 1 UNK 0.0284
50 H27 3.3473 -1.0059 -2.4306 H 1 UNK 0.0284
51 H28 1.2812 2.0720 -1.9751 H 1 UNK 0.0654
52 H29 0.3846 1.6256 2.1047 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 8 1
2 1 9 1
3 2 15 1
4 2 18 1
5 3 12 1
6 4 13 1
7 4 14 1
8 5 6 1
9 5 7 1
10 5 8 1
11 6 7 1
12 9 10 1
13 10 11 1
14 11 16 ar
15 11 17 ar
16 12 13 1
17 12 15 1
18 14 19 1
19 14 20 1
20 16 21 ar
21 17 22 ar
22 18 21 ar
23 18 22 ar
24 3 23 1
25 4 24 1
26 4 25 1
27 5 26 1
28 6 27 1
29 6 28 1
30 7 29 1
31 7 30 1
32 8 31 1
33 8 32 1
34 9 33 1
35 9 34 1
36 10 35 1
37 10 36 1
38 12 37 1
39 13 38 1
40 13 39 1
41 14 40 1
42 15 41 1
43 15 42 1
44 16 43 1
45 17 44 1
46 19 45 1
47 19 46 1
48 19 47 1
49 20 48 1
50 20 49 1
51 20 50 1
52 21 51 1
53 22 52 1
@<TRIPOS>MOLECULE
FDBD00085
36 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 0.1203 0.8123 -2.3583 F 1 UNK -0.2050
2 F1 0.0743 4.5194 0.5816 F 1 UNK -0.2054
3 O -0.0390 -1.7461 1.0352 O.3 1 UNK -0.3728
4 N 2.5378 -1.2646 -0.2988 N.ar 1 UNK -0.0925
5 N1 -2.5840 -1.2224 -0.3378 N.ar 1 UNK -0.0925
6 N2 3.1935 -0.1262 -0.5079 N.ar 1 UNK -0.1508
7 N3 -3.1060 -2.1001 0.5126 N.ar 1 UNK -0.1508
8 N4 4.2912 -1.5100 0.9456 N.ar 1 UNK -0.1769
9 N5 -4.3879 -0.2176 0.3002 N.ar 1 UNK -0.1769
10 C -0.0448 -1.0408 -0.2311 C.3 1 UNK 0.2166
11 C1 1.2615 -1.5086 -0.9709 C.3 1 UNK 0.2142
12 C2 -1.3185 -1.5229 -1.0139 C.3 1 UNK 0.2142
13 C3 -0.0121 0.4352 -0.0179 C.ar 1 UNK 0.0317
14 C4 0.0701 1.2987 -1.1102 C.ar 1 UNK 0.1324
15 C5 -0.0651 0.9512 1.2770 C.ar 1 UNK -0.0500
16 C6 0.0999 2.6786 -0.9077 C.ar 1 UNK 0.0092
17 C7 -0.0353 2.3308 1.4795 C.ar 1 UNK -0.0259
18 C8 3.1775 -2.0854 0.5558 C.ar 1 UNK 0.2921
19 C9 -3.3303 -0.1116 -0.4703 C.ar 1 UNK 0.2921
20 C10 0.0471 3.1946 0.3873 C.ar 1 UNK 0.1261
21 C11 4.2581 -0.3221 0.2729 C.ar 1 UNK 0.1544
22 C12 -4.2084 -1.4422 0.8772 C.ar 1 UNK 0.1544
23 H -0.0606 -2.7022 0.8729 H 1 UNK 0.2111
24 H1 2.9599 0.6425 -1.0769 H 1 UNK 0.2377
25 H2 -2.7742 -2.9834 0.7934 H 1 UNK 0.2377
26 H3 1.1795 -2.5633 -1.1317 H 1 UNK 0.1090
27 H4 1.3013 -0.9142 -1.8597 H 1 UNK 0.1090
28 H5 -1.3264 -1.0441 -1.9708 H 1 UNK 0.1090
29 H6 -1.2520 -2.5884 -1.0864 H 1 UNK 0.1090
30 H7 -0.1264 0.3122 2.0851 H 1 UNK 0.0623
31 H8 0.1610 3.3176 -1.7158 H 1 UNK 0.0675
32 H9 -0.0742 2.7126 2.4375 H 1 UNK 0.0646
33 H10 2.8461 -3.0156 0.8556 H 1 UNK 0.1643
34 H11 -3.1081 0.6923 -1.0780 H 1 UNK 0.1643
35 H12 5.0091 0.3801 0.3626 H 1 UNK 0.1082
36 H13 -4.8829 -1.8343 1.5528 H 1 UNK 0.1082
@<TRIPOS>BOND
1 1 14 1
2 2 20 1
3 3 10 1
4 4 6 ar
5 4 11 1
6 4 18 ar
7 5 7 ar
8 5 12 1
9 5 19 ar
10 6 21 ar
11 7 22 ar
12 8 18 ar
13 8 21 ar
14 9 19 ar
15 9 22 ar
16 10 11 1
17 10 12 1
18 10 13 1
19 13 14 ar
20 13 15 ar
21 14 16 ar
22 15 17 ar
23 16 20 ar
24 17 20 ar
25 3 23 1
26 6 24 1
27 7 25 1
28 11 26 1
29 11 27 1
30 12 28 1
31 12 29 1
32 15 30 1
33 16 31 1
34 17 32 1
35 18 33 1
36 19 34 1
37 21 35 1
38 22 36 1
@<TRIPOS>MOLECULE
FDBD00086
51 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.4386 -0.8054 -0.4963 O.3 1 UNK -0.3673
2 O1 -4.0579 -0.0459 -0.2174 O.3 1 UNK -0.4617
3 O2 -3.2710 -1.7491 1.1388 O.2 1 UNK -0.2453
4 O3 3.0145 1.4654 -1.6628 O.2 1 UNK -0.2761
5 N 1.8847 2.0332 0.2911 N.am 1 UNK -0.3047
6 N1 -0.5874 3.5639 0.1757 N.4 1 UNK 0.2224
7 C 0.6178 1.4047 -0.0256 C.3 1 UNK 0.0957
8 C1 -0.5544 2.1682 0.6189 C.3 1 UNK 0.0014
9 C2 0.6391 -0.0684 0.4305 C.3 1 UNK 0.1014
10 C3 -1.8970 1.5028 0.2709 C.3 1 UNK 0.0238
11 C4 -0.7241 -0.6985 0.5076 C.2 1 UNK -0.0435
12 C5 -1.8564 0.0133 0.4242 C.2 1 UNK 0.0405
13 C6 2.0870 -1.8970 0.1368 C.3 1 UNK 0.0590
14 C7 3.4318 -1.4103 0.6880 C.3 1 UNK -0.0294
15 C8 2.2940 -3.0347 -0.8701 C.3 1 UNK -0.0294
16 C9 -3.1255 -0.7144 0.5073 C.2 1 UNK 0.3351
17 C10 2.9729 2.0060 -0.5608 C.2 1 UNK 0.2104
18 C11 4.1988 -2.5157 1.4024 C.3 1 UNK -0.0629
19 C12 0.9859 -3.5565 -1.4498 C.3 1 UNK -0.0629
20 C13 4.1510 2.7559 0.0009 C.3 1 UNK 0.0122
21 C14 -5.3615 -0.6371 -0.2333 C.3 1 UNK 0.0900
22 C15 -6.2811 0.2196 -1.0771 C.3 1 UNK -0.0306
23 H 1.9744 2.5011 1.1527 H 1 UNK 0.1493
24 H1 0.2995 4.0137 0.4025 H 1 UNK 0.1998
25 H2 -1.3473 4.0530 0.6487 H 1 UNK 0.1998
26 H3 -0.7374 3.5970 -0.8327 H 1 UNK 0.1998
27 H4 0.4736 1.4340 -1.0854 H 1 UNK 0.0584
28 H5 -0.4043 2.1407 1.6780 H 1 UNK 0.0872
29 H6 1.0398 -0.0910 1.4224 H 1 UNK 0.0661
30 H7 -2.1429 1.7366 -0.7439 H 1 UNK 0.0371
31 H8 -2.6322 1.8795 0.9510 H 1 UNK 0.0371
32 H9 -0.7903 -1.7211 0.6298 H 1 UNK 0.0603
33 H10 1.4867 -2.2699 0.9402 H 1 UNK 0.0596
34 H11 3.2521 -0.6140 1.3797 H 1 UNK 0.0287
35 H12 4.0253 -1.0828 -0.1399 H 1 UNK 0.0287
36 H13 2.7946 -3.8412 -0.3763 H 1 UNK 0.0287
37 H14 2.8726 -2.6450 -1.6814 H 1 UNK 0.0287
38 H15 3.6276 -2.8638 2.2376 H 1 UNK 0.0231
39 H16 5.1372 -2.1337 1.7464 H 1 UNK 0.0231
40 H17 4.3703 -3.3260 0.7250 H 1 UNK 0.0231
41 H18 0.3807 -3.9550 -0.6625 H 1 UNK 0.0231
42 H19 1.1939 -4.3256 -2.1640 H 1 UNK 0.0231
43 H20 0.4640 -2.7554 -1.9302 H 1 UNK 0.0231
44 H21 4.9666 2.7080 -0.6900 H 1 UNK 0.0322
45 H22 4.4445 2.3145 0.9304 H 1 UNK 0.0322
46 H23 3.8793 3.7783 0.1616 H 1 UNK 0.0322
47 H24 -5.7413 -0.6950 0.7653 H 1 UNK 0.0695
48 H25 -5.3063 -1.6228 -0.6458 H 1 UNK 0.0695
49 H26 -6.3331 1.2040 -0.6609 H 1 UNK 0.0262
50 H27 -7.2593 -0.2139 -1.0911 H 1 UNK 0.0262
51 H28 -5.9009 0.2743 -2.0758 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 9 1
2 1 13 1
3 2 16 1
4 2 21 1
5 3 16 2
6 4 17 2
7 5 7 1
8 5 17 am
9 6 8 1
10 7 8 1
11 7 9 1
12 8 10 1
13 9 11 1
14 10 12 1
15 11 12 2
16 12 16 1
17 13 14 1
18 13 15 1
19 14 18 1
20 15 19 1
21 17 20 1
22 21 22 1
23 5 23 1
24 6 24 1
25 6 25 1
26 6 26 1
27 7 27 1
28 8 28 1
29 9 29 1
30 10 30 1
31 10 31 1
32 11 32 1
33 13 33 1
34 14 34 1
35 14 35 1
36 15 36 1
37 15 37 1
38 18 38 1
39 18 39 1
40 18 40 1
41 19 41 1
42 19 42 1
43 19 43 1
44 20 44 1
45 20 45 1
46 20 46 1
47 21 47 1
48 21 48 1
49 22 49 1
50 22 50 1
51 22 51 1
@<TRIPOS>MOLECULE
FDBD00087
119 121 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 4.1729 -1.6991 -0.3380 O.3 1 UNK -0.3421
2 O1 3.9041 0.7817 -0.9531 O.3 1 UNK -0.3468
3 O2 6.0611 -0.5160 1.5425 O.3 1 UNK -0.3863
4 O3 3.7875 -3.2841 -2.0483 O.3 1 UNK -0.3454
5 O4 1.8557 1.2836 0.0152 O.3 1 UNK -0.3456
6 O5 8.0287 1.6779 -0.7879 O.3 1 UNK -0.4581
7 O6 2.9309 5.2913 0.5575 O.3 1 UNK -0.3740
8 O7 1.2234 -2.0370 -2.4970 O.3 1 UNK -0.3813
9 O8 0.6130 4.1041 2.0479 O.3 1 UNK -0.3864
10 O9 11.6310 1.0332 -0.3831 O.3 1 UNK -0.3826
11 O10 8.4873 0.7810 1.5617 O.3 1 UNK -0.3881
12 O11 10.8224 -2.6223 1.2352 O.2 1 UNK -0.2967
13 O12 7.8134 2.8149 -2.7214 O.2 1 UNK -0.2504
14 N 0.0820 -2.8983 -0.0056 N.4 1 UNK 0.2351
15 C 5.5874 -1.6456 -0.5690 C.3 1 UNK 0.0951
16 C1 6.0033 -0.4007 -1.3935 C.3 1 UNK 0.0124
17 C2 6.3061 -1.7120 0.7971 C.3 1 UNK 0.0903
18 C3 5.3315 0.8880 -0.8630 C.3 1 UNK 0.0793
19 C4 7.8224 -1.9029 0.5760 C.3 1 UNK -0.0125
20 C5 5.8222 2.1663 -1.5846 C.3 1 UNK 0.0801
21 C6 8.6020 -2.0865 1.8971 C.3 1 UNK 0.0177
22 C7 3.4601 -1.9783 -1.5478 C.3 1 UNK 0.1909
23 C8 3.2570 1.5804 0.0438 C.3 1 UNK 0.1627
24 C9 2.7788 3.9049 0.9043 C.3 1 UNK 0.0991
25 C10 5.6901 -0.6148 -2.8869 C.3 1 UNK -0.0576
26 C11 1.9475 -1.8611 -1.2761 C.3 1 UNK 0.1482
27 C12 1.5342 -2.9373 -0.2508 C.3 1 UNK 0.0124
28 C13 3.4693 3.0884 -0.2050 C.3 1 UNK 0.0298
29 C14 5.7374 -2.9105 1.5828 C.3 1 UNK -0.0336
30 C15 1.2917 3.4822 0.9521 C.3 1 UNK 0.1098
31 C16 10.5489 -0.4106 2.0776 C.3 1 UNK 0.0437
32 C17 10.2316 0.7907 -0.2128 C.3 1 UNK 0.1262
33 C18 1.9648 -4.3203 -0.7799 C.3 1 UNK 0.0190
34 C19 9.8927 0.7527 1.3002 C.3 1 UNK 0.0963
35 C20 1.1760 1.9481 1.0884 C.3 1 UNK 0.0874
36 C21 10.0605 -1.7812 1.6857 C.2 1 UNK 0.1416
37 C22 3.4771 -4.2991 -1.0816 C.3 1 UNK 0.0642
38 C23 9.4382 1.9026 -0.9336 C.3 1 UNK 0.1335
39 C24 7.3143 2.2580 -1.7554 C.2 1 UNK 0.3128
40 C25 5.0920 2.3744 -2.9275 C.3 1 UNK -0.0499
41 C26 8.4499 -3.5356 2.3997 C.3 1 UNK -0.0556
42 C27 3.4747 3.5984 2.2479 C.3 1 UNK -0.0331
43 C28 12.0864 -0.3023 2.0485 C.3 1 UNK -0.0532
44 C29 9.8963 -0.5403 -0.9115 C.3 1 UNK -0.0301
45 C30 9.7924 3.3032 -0.3919 C.3 1 UNK -0.0157
46 C31 -0.3094 1.5423 1.0660 C.3 1 UNK -0.0361
47 C32 3.9054 -5.6723 -1.6305 C.3 1 UNK -0.0384
48 C33 -0.2981 -3.9061 0.9963 C.3 1 UNK -0.0430
49 C34 -0.3179 -1.5760 0.4989 C.3 1 UNK -0.0430
50 C35 11.1119 3.7963 -1.0144 C.3 1 UNK -0.0618
51 C36 2.3811 6.1560 1.5592 C.3 1 UNK 0.0373
52 H 6.4151 0.2457 1.0572 H 1 UNK 0.2103
53 H1 1.4915 -1.3554 -3.1330 H 1 UNK 0.2103
54 H2 0.6831 5.0681 1.9665 H 1 UNK 0.2100
55 H3 11.8694 1.8683 0.0490 H 1 UNK 0.2104
56 H4 8.3361 0.7553 2.5195 H 1 UNK 0.2099
57 H5 -0.3877 -3.0917 -0.8901 H 1 UNK 0.2031
58 H6 5.8808 -2.4846 -1.1648 H 1 UNK 0.0629
59 H7 7.0600 -0.2734 -1.2834 H 1 UNK 0.0349
60 H8 5.6187 0.9836 0.1633 H 1 UNK 0.0608
61 H9 8.2052 -1.0412 0.0701 H 1 UNK 0.0300
62 H10 7.9539 -2.7937 -0.0019 H 1 UNK 0.0300
63 H11 5.5658 2.9689 -0.9250 H 1 UNK 0.0436
64 H12 8.2035 -1.4127 2.6265 H 1 UNK 0.0376
65 H13 3.7444 -1.2685 -2.2963 H 1 UNK 0.0939
66 H14 3.6801 1.3492 0.9990 H 1 UNK 0.0911
67 H15 4.6357 -0.7440 -3.0152 H 1 UNK 0.0234
68 H16 6.2016 -1.4869 -3.2371 H 1 UNK 0.0234
69 H17 6.0155 0.2379 -3.4454 H 1 UNK 0.0234
70 H18 1.7235 -0.8921 -0.8813 H 1 UNK 0.0702
71 H19 2.0208 -2.7456 0.6826 H 1 UNK 0.0879
72 H20 3.0512 3.3539 -1.1535 H 1 UNK 0.0343
73 H21 4.5177 3.3023 -0.1994 H 1 UNK 0.0343
74 H22 4.6870 -2.7726 1.7328 H 1 UNK 0.0258
75 H23 6.2271 -2.9797 2.5316 H 1 UNK 0.0258
76 H24 5.9034 -3.8110 1.0292 H 1 UNK 0.0258
77 H25 0.8340 3.7991 0.0383 H 1 UNK 0.0648
78 H26 10.2265 -0.2984 3.0917 H 1 UNK 0.0401
79 H27 1.4243 -4.5451 -1.6756 H 1 UNK 0.0346
80 H28 1.7554 -5.0681 -0.0438 H 1 UNK 0.0346
81 H29 10.3269 1.6579 1.6702 H 1 UNK 0.0630
82 H30 1.6278 1.6586 2.0141 H 1 UNK 0.0621
83 H31 4.0048 -4.0835 -0.1761 H 1 UNK 0.0596
84 H32 9.7074 1.8675 -1.9686 H 1 UNK 0.0764
85 H33 5.3409 1.5770 -3.5961 H 1 UNK 0.0238
86 H34 5.3936 3.3070 -3.3567 H 1 UNK 0.0238
87 H35 4.0351 2.3835 -2.7611 H 1 UNK 0.0238
88 H36 8.8483 -4.2097 1.6705 H 1 UNK 0.0236
89 H37 7.4138 -3.7517 2.5567 H 1 UNK 0.0236
90 H38 8.9820 -3.6513 3.3208 H 1 UNK 0.0236
91 H39 4.5007 3.8975 2.1946 H 1 UNK 0.0258
92 H40 3.4192 2.5486 2.4470 H 1 UNK 0.0258
93 H41 2.9866 4.1367 3.0333 H 1 UNK 0.0258
94 H42 12.4327 -0.4118 1.0420 H 1 UNK 0.0237
95 H43 12.5099 -1.0736 2.6573 H 1 UNK 0.0237
96 H44 12.3838 0.6537 2.4260 H 1 UNK 0.0237
97 H45 10.4304 -1.3367 -0.4368 H 1 UNK 0.0259
98 H46 10.1810 -0.4841 -1.9414 H 1 UNK 0.0259
99 H47 8.8446 -0.7247 -0.8417 H 1 UNK 0.0259
100 H48 9.9000 3.2540 0.6715 H 1 UNK 0.0299
101 H49 9.0089 3.9852 -0.6487 H 1 UNK 0.0299
102 H50 -0.7460 1.8384 0.1351 H 1 UNK 0.0255
103 H51 -0.8233 2.0254 1.8706 H 1 UNK 0.0255
104 H52 -0.3910 0.4812 1.1767 H 1 UNK 0.0255
105 H53 3.3718 -5.8770 -2.5351 H 1 UNK 0.0255
106 H54 3.6855 -6.4298 -0.9075 H 1 UNK 0.0255
107 H55 4.9565 -5.6644 -1.8304 H 1 UNK 0.0255
108 H56 0.1988 -3.6956 1.9202 H 1 UNK 0.0778
109 H57 -0.0124 -4.8777 0.6510 H 1 UNK 0.0778
110 H58 -1.3571 -3.8781 1.1464 H 1 UNK 0.0778
111 H59 0.1797 -1.3826 1.4262 H 1 UNK 0.0778
112 H60 -1.3768 -1.5578 0.6517 H 1 UNK 0.0778
113 H61 -0.0475 -0.8255 -0.2142 H 1 UNK 0.0778
114 H62 11.9006 3.1188 -0.7617 H 1 UNK 0.0231
115 H63 11.3430 4.7699 -0.6356 H 1 UNK 0.0231
116 H64 11.0089 3.8428 -2.0784 H 1 UNK 0.0231
117 H65 2.5148 7.1754 1.2628 H 1 UNK 0.0524
118 H66 2.8810 5.9867 2.4900 H 1 UNK 0.0524
119 H67 1.3370 5.9516 1.6728 H 1 UNK 0.0524
@<TRIPOS>BOND
1 22 4 1
2 4 37 1
3 23 5 1
4 5 35 1
5 6 38 1
6 39 6 1
7 7 51 1
8 36 12 2
9 39 13 2
10 14 48 1
11 14 49 1
12 15 1 1
13 15 16 1
14 17 15 1
15 16 18 1
16 16 25 1
17 17 3 1
18 19 17 1
19 17 29 1
20 18 2 1
21 18 20 1
22 21 19 1
23 20 39 1
24 20 40 1
25 36 21 1
26 21 41 1
27 1 22 1
28 22 26 1
29 2 23 1
30 23 28 1
31 24 7 1
32 28 24 1
33 24 30 1
34 24 42 1
35 26 8 1
36 26 27 1
37 27 14 1
38 27 33 1
39 30 9 1
40 35 30 1
41 34 31 1
42 31 36 1
43 31 43 1
44 32 10 1
45 32 34 1
46 32 38 1
47 32 44 1
48 33 37 1
49 34 11 1
50 35 46 1
51 37 47 1
52 38 45 1
53 45 50 1
54 3 52 1
55 8 53 1
56 9 54 1
57 10 55 1
58 11 56 1
59 14 57 1
60 15 58 1
61 16 59 1
62 18 60 1
63 19 61 1
64 19 62 1
65 20 63 1
66 21 64 1
67 22 65 1
68 23 66 1
69 25 67 1
70 25 68 1
71 25 69 1
72 26 70 1
73 27 71 1
74 28 72 1
75 28 73 1
76 29 74 1
77 29 75 1
78 29 76 1
79 30 77 1
80 31 78 1
81 33 79 1
82 33 80 1
83 34 81 1
84 35 82 1
85 37 83 1
86 38 84 1
87 40 85 1
88 40 86 1
89 40 87 1
90 41 88 1
91 41 89 1
92 41 90 1
93 42 91 1
94 42 92 1
95 42 93 1
96 43 94 1
97 43 95 1
98 43 96 1
99 44 97 1
100 44 98 1
101 44 99 1
102 45 100 1
103 45 101 1
104 46 102 1
105 46 103 1
106 46 104 1
107 47 105 1
108 47 106 1
109 47 107 1
110 48 108 1
111 48 109 1
112 48 110 1
113 49 111 1
114 49 112 1
115 49 113 1
116 50 114 1
117 50 115 1
118 50 116 1
119 51 117 1
120 51 118 1
121 51 119 1
@<TRIPOS>MOLECULE
FDBD00089
25 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.4700 2.5688 0.0006 O.2 1 UNK -0.2065
2 O1 -3.1271 -0.4436 -0.0003 O.2 1 UNK -0.1526
3 N -0.9686 -1.3125 0.0000 N.am 1 UNK -0.0525
4 N1 2.2182 0.1412 -0.0003 N.4 1 UNK -0.1700
5 N2 -1.3477 1.0797 -0.0001 N.am 1 UNK -0.0331
6 N3 1.4119 -1.9372 0.0002 N.4 1 UNK -0.2495
7 C 0.8579 0.2592 -0.0008 C.3 1 UNK 0.4136
8 C1 0.3897 -1.0264 -0.0004 C.3 1 UNK 0.3717
9 C2 0.0307 1.4220 -0.0006 C.2 1 UNK 0.4954
10 C3 -1.9061 -0.2495 -0.0004 C.2 1 UNK 0.6675
11 C4 2.5032 -1.1998 0.0003 C.3 1 UNK 0.2507
12 C5 -1.4276 -2.6960 0.0008 C.3 1 UNK 0.1458
13 C6 3.1926 1.2061 0.0003 C.3 1 UNK 0.1430
14 C7 -2.2969 2.1881 0.0007 C.3 1 UNK 0.1475
15 H 1.3462 -2.9195 0.0005 H 1 UNK 0.1767
16 H1 3.4602 -1.5860 0.0008 H 1 UNK 0.1600
17 H2 -0.5824 -3.3522 0.0010 H 1 UNK 0.0990
18 H3 -2.0188 -2.8761 -0.8727 H 1 UNK 0.0990
19 H4 -2.0185 -2.8752 0.8746 H 1 UNK 0.0990
20 H5 2.6891 2.1502 -0.0004 H 1 UNK 0.0994
21 H6 3.8063 1.1285 -0.8728 H 1 UNK 0.0994
22 H7 3.8047 1.1290 0.8745 H 1 UNK 0.0994
23 H8 -1.7627 3.1152 0.0009 H 1 UNK 0.0991
24 H9 -2.9117 2.1306 0.8746 H 1 UNK 0.0991
25 H10 -2.9124 2.1313 -0.8727 H 1 UNK 0.0991
@<TRIPOS>BOND
1 1 9 2
2 2 10 2
3 3 8 1
4 3 10 am
5 3 12 1
6 4 7 1
7 4 11 1
8 4 13 1
9 5 9 am
10 5 10 am
11 5 14 1
12 6 8 1
13 6 11 1
14 7 8 1
15 7 9 1
16 6 15 1
17 11 16 1
18 12 17 1
19 12 18 1
20 12 19 1
21 13 20 1
22 13 21 1
23 13 22 1
24 14 23 1
25 14 24 1
26 14 25 1
@<TRIPOS>MOLECULE
FDBD00090
50 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.9797 -0.4119 -0.0327 O.3 1 UNK -0.4592
2 O1 -2.9795 0.4108 -0.0523 O.3 1 UNK -0.4592
3 O2 1.9288 1.6402 -0.1056 O.2 1 UNK -0.2508
4 O3 -1.9310 -1.6434 -0.1110 O.2 1 UNK -0.2508
5 N 6.6730 -0.1168 0.0701 N.4 1 UNK 0.2393
6 N1 -6.6723 0.1191 0.0743 N.4 1 UNK 0.2393
7 C 5.3557 -0.8002 0.0237 C.3 1 UNK 0.0042
8 C1 -5.3549 0.8011 0.0137 C.3 1 UNK 0.0042
9 C2 7.8146 -1.1393 0.1511 C.3 1 UNK -0.0417
10 C3 6.7667 0.8017 1.2962 C.3 1 UNK -0.0417
11 C4 6.8869 0.7394 -1.1855 C.3 1 UNK -0.0417
12 C5 -6.8939 -0.7492 -1.1716 C.3 1 UNK -0.0417
13 C6 -6.7596 -0.7872 1.3097 C.3 1 UNK -0.0417
14 C7 -7.8128 1.1431 0.1516 C.3 1 UNK -0.0417
15 C8 4.2538 0.2399 -0.0244 C.3 1 UNK 0.1321
16 C9 -4.2539 -0.2401 -0.0304 C.3 1 UNK 0.1321
17 C10 0.6365 -0.4234 -0.0881 C.3 1 UNK 0.0550
18 C11 -0.6368 0.4191 -0.1209 C.3 1 UNK 0.0550
19 C12 1.8949 0.4179 -0.0751 C.2 1 UNK 0.3078
20 C13 -1.8958 -0.4207 -0.0926 C.2 1 UNK 0.3078
21 H 5.2367 -1.4070 0.8970 H 1 UNK 0.0849
22 H1 5.3031 -1.4190 -0.8476 H 1 UNK 0.0849
23 H2 -5.2306 1.4164 0.8802 H 1 UNK 0.0849
24 H3 -5.3069 1.4112 -0.8640 H 1 UNK 0.0849
25 H4 7.6862 -1.7490 1.0209 H 1 UNK 0.0778
26 H5 8.7508 -0.6247 0.2113 H 1 UNK 0.0778
27 H6 7.8027 -1.7571 -0.7224 H 1 UNK 0.0778
28 H7 6.6204 0.2253 2.1857 H 1 UNK 0.0778
29 H8 6.0127 1.5584 1.2335 H 1 UNK 0.0778
30 H9 7.7323 1.2618 1.3242 H 1 UNK 0.0778
31 H10 6.8258 0.1188 -2.0550 H 1 UNK 0.0778
32 H11 7.8518 1.1999 -1.1431 H 1 UNK 0.0778
33 H12 6.1323 1.4964 -1.2338 H 1 UNK 0.0778
34 H13 -6.1089 -1.4724 -1.2465 H 1 UNK 0.0778
35 H14 -6.8919 -0.1290 -2.0435 H 1 UNK 0.0778
36 H15 -7.8354 -1.2516 -1.0934 H 1 UNK 0.0778
37 H16 -5.9722 -1.5110 1.2774 H 1 UNK 0.0778
38 H17 -7.7048 -1.2886 1.3182 H 1 UNK 0.0778
39 H18 -6.6626 -0.1939 2.1949 H 1 UNK 0.0778
40 H19 -7.7720 1.7875 -0.7016 H 1 UNK 0.0778
41 H20 -7.7097 1.7252 1.0435 H 1 UNK 0.0778
42 H21 -8.7519 0.6305 0.1668 H 1 UNK 0.0778
43 H22 4.3242 0.8736 0.8349 H 1 UNK 0.0752
44 H23 4.3583 0.8281 -0.9121 H 1 UNK 0.0752
45 H24 -4.3198 -0.8652 0.8355 H 1 UNK 0.0752
46 H25 -4.3637 -0.8369 -0.9117 H 1 UNK 0.0752
47 H26 0.6537 -1.0513 -0.9544 H 1 UNK 0.0383
48 H27 0.6216 -0.9957 0.8159 H 1 UNK 0.0383
49 H28 -0.6364 1.0048 -1.0164 H 1 UNK 0.0383
50 H29 -0.6394 1.0338 0.7549 H 1 UNK 0.0383
@<TRIPOS>BOND
1 1 15 1
2 1 19 1
3 2 16 1
4 2 20 1
5 3 19 2
6 4 20 2
7 5 7 1
8 5 9 1
9 5 10 1
10 5 11 1
11 6 8 1
12 6 12 1
13 6 13 1
14 6 14 1
15 7 15 1
16 8 16 1
17 17 18 1
18 17 19 1
19 18 20 1
20 7 21 1
21 7 22 1
22 8 23 1
23 8 24 1
24 9 25 1
25 9 26 1
26 9 27 1
27 10 28 1
28 10 29 1
29 10 30 1
30 11 31 1
31 11 32 1
32 11 33 1
33 12 34 1
34 12 35 1
35 12 36 1
36 13 37 1
37 13 38 1
38 13 39 1
39 14 40 1
40 14 41 1
41 14 42 1
42 15 43 1
43 15 44 1
44 16 45 1
45 16 46 1
46 17 47 1
47 17 48 1
48 18 49 1
49 18 50 1
@<TRIPOS>MOLECULE
FDBD00091
65 68 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 3.0070 -1.0817 1.3273 S.O2 1 UNK 0.0612
2 O 1.9438 -0.2147 1.7989 O.2 1 UNK -0.1528
3 O1 3.4092 -2.2201 2.1306 O.2 1 UNK -0.1528
4 O2 7.8388 2.2104 0.1210 O.3 1 UNK -0.4915
5 O3 9.2264 -3.9507 0.1710 O.2 1 UNK -0.2605
6 N 2.6602 -1.6093 -0.1812 N.3 1 UNK -0.1665
7 N1 -0.0012 -0.7365 -0.8901 N.4 1 UNK 0.2350
8 N2 9.2495 0.0455 0.1489 N.3 1 UNK -0.2208
9 N3 11.7028 -2.4082 -0.2391 N.4 1 UNK -0.1037
10 N4 12.4831 -1.3302 -0.3685 N.4 1 UNK -0.1647
11 N5 8.1134 -2.0104 0.3407 N.am 1 UNK -0.3013
12 C 2.4600 -0.4911 -1.1215 C.3 1 UNK 0.0608
13 C1 1.5276 -2.5516 -0.1633 C.3 1 UNK 0.0608
14 C2 1.1149 0.2239 -0.8747 C.3 1 UNK -0.0174
15 C3 0.1948 -1.8168 0.0913 C.3 1 UNK -0.0174
16 C4 4.4409 -0.0966 0.9991 C.ar 1 UNK 0.1064
17 C5 -0.2216 -1.2759 -2.2412 C.3 1 UNK -0.0430
18 C6 5.6810 -0.7105 0.8124 C.ar 1 UNK -0.0212
19 C7 6.8163 0.0502 0.5191 C.ar 1 UNK 0.0608
20 C8 4.3303 1.2907 0.8864 C.ar 1 UNK -0.0319
21 C9 8.1072 -0.6553 0.3293 C.3 1 UNK 0.1455
22 C10 10.3954 -0.6353 -0.0324 C.3 1 UNK 0.1691
23 C11 6.7086 1.4420 0.4108 C.ar 1 UNK 0.1312
24 C12 5.4639 2.0533 0.5977 C.ar 1 UNK -0.0174
25 C13 11.7084 -0.2309 -0.2453 C.3 1 UNK 0.1058
26 C14 10.4303 -2.0179 -0.0334 C.3 1 UNK 0.3225
27 C15 12.2305 1.1989 -0.3330 C.3 1 UNK -0.0053
28 C16 9.2459 -2.7262 0.1616 C.2 1 UNK 0.3263
29 C17 11.3519 2.0150 -1.2990 C.3 1 UNK -0.0503
30 C18 12.1606 -3.7618 -0.3110 C.3 1 UNK 0.1648
31 C19 10.7213 3.1947 -0.5369 C.3 1 UNK -0.0649
32 C20 7.5828 3.5629 -0.2815 C.3 1 UNK 0.0868
33 C21 6.9672 3.5908 -1.6938 C.3 1 UNK -0.0307
34 H -0.8421 -0.2283 -0.6163 H 1 UNK 0.2031
35 H1 13.4548 -1.3367 -0.5264 H 1 UNK 0.2363
36 H2 7.2652 -2.4892 0.4841 H 1 UNK 0.1706
37 H3 2.4728 -0.8716 -2.1215 H 1 UNK 0.0497
38 H4 3.2481 0.2171 -0.9724 H 1 UNK 0.0497
39 H5 1.6838 -3.2705 0.6137 H 1 UNK 0.0497
40 H6 1.4723 -3.0333 -1.1172 H 1 UNK 0.0497
41 H7 1.1460 0.7096 0.0782 H 1 UNK 0.0827
42 H8 0.9604 0.9402 -1.6544 H 1 UNK 0.0827
43 H9 -0.6120 -2.5150 0.0105 H 1 UNK 0.0827
44 H10 0.2201 -1.3895 1.0720 H 1 UNK 0.0827
45 H11 0.6470 -1.8158 -2.5558 H 1 UNK 0.0778
46 H12 -0.4065 -0.4705 -2.9210 H 1 UNK 0.0778
47 H13 -1.0655 -1.9336 -2.2294 H 1 UNK 0.0778
48 H14 5.7601 -1.7364 0.8918 H 1 UNK 0.0645
49 H15 3.4153 1.7502 1.0158 H 1 UNK 0.0638
50 H16 5.3827 3.0793 0.5213 H 1 UNK 0.0655
51 H17 13.2383 1.1879 -0.6922 H 1 UNK 0.0330
52 H18 12.1995 1.6472 0.6381 H 1 UNK 0.0330
53 H19 10.5785 1.3899 -1.6940 H 1 UNK 0.0266
54 H20 11.9518 2.3865 -2.1033 H 1 UNK 0.0266
55 H21 13.2167 -3.7725 -0.4823 H 1 UNK 0.1016
56 H22 11.6639 -4.2641 -1.1146 H 1 UNK 0.1016
57 H23 11.9436 -4.2611 0.6101 H 1 UNK 0.1016
58 H24 10.1220 2.8206 0.2667 H 1 UNK 0.0230
59 H25 10.1082 3.7635 -1.2043 H 1 UNK 0.0230
60 H26 11.4955 3.8198 -0.1435 H 1 UNK 0.0230
61 H27 8.5022 4.1103 -0.2859 H 1 UNK 0.0694
62 H28 6.8957 4.0079 0.4075 H 1 UNK 0.0694
63 H29 7.6490 3.1471 -2.3889 H 1 UNK 0.0262
64 H30 6.7756 4.6040 -1.9794 H 1 UNK 0.0262
65 H31 6.0495 3.0406 -1.6938 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 6 1
4 16 1 1
5 23 4 1
6 4 32 1
7 28 5 2
8 6 12 1
9 6 13 1
10 14 7 1
11 15 7 1
12 7 17 1
13 8 21 1
14 22 8 1
15 10 9 1
16 9 26 1
17 9 30 1
18 25 10 1
19 21 11 1
20 11 28 am
21 12 14 1
22 13 15 1
23 18 16 ar
24 16 20 ar
25 19 18 ar
26 21 19 1
27 19 23 ar
28 20 24 ar
29 22 25 1
30 22 26 1
31 23 24 ar
32 25 27 1
33 26 28 1
34 27 29 1
35 29 31 1
36 32 33 1
37 7 34 1
38 10 35 1
39 11 36 1
40 12 37 1
41 12 38 1
42 13 39 1
43 13 40 1
44 14 41 1
45 14 42 1
46 15 43 1
47 15 44 1
48 17 45 1
49 17 46 1
50 17 47 1
51 18 48 1
52 20 49 1
53 24 50 1
54 27 51 1
55 27 52 1
56 29 53 1
57 29 54 1
58 30 55 1
59 30 56 1
60 30 57 1
61 31 58 1
62 31 59 1
63 31 60 1
64 32 61 1
65 32 62 1
66 33 63 1
67 33 64 1
68 33 65 1
@<TRIPOS>MOLECULE
FDBD00092
57 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.7787 -2.9475 -0.6362 S.O2 1 UNK 0.0403
2 S1 5.3516 0.3437 0.5875 S.O2 1 UNK 0.0403
3 O -1.0080 1.7306 -0.3653 O.3 1 UNK -0.4867
4 O1 1.6158 -4.0731 -1.0075 O.2 1 UNK -0.1555
5 O2 0.5537 -1.8583 -1.5658 O.2 1 UNK -0.1555
6 O3 6.7661 0.6531 0.6826 O.2 1 UNK -0.1555
7 O4 4.5908 0.0022 1.7730 O.2 1 UNK -0.1555
8 N -3.8293 1.9743 -0.3593 N.4 1 UNK 0.2357
9 N1 -0.7133 -3.5559 -0.0278 N.pl3 1 UNK -0.2209
10 N2 4.5779 1.6008 -0.2998 N.pl3 1 UNK -0.2209
11 C -4.4984 1.5804 0.8800 C.3 1 UNK -0.0280
12 C1 -5.0071 0.1408 0.7941 C.3 1 UNK 0.0127
13 C2 -2.9441 3.1141 -0.1222 C.3 1 UNK 0.0028
14 C3 -3.8768 -0.8335 0.5774 C.ar 1 UNK -0.0422
15 C4 -1.6384 2.6576 0.5089 C.3 1 UNK 0.1291
16 C5 -4.8138 2.2978 -1.3912 C.3 1 UNK -0.0430
17 C6 -3.2257 -1.4009 1.6728 C.ar 1 UNK -0.0566
18 C7 -3.4815 -1.1666 -0.7181 C.ar 1 UNK -0.0566
19 C8 -1.7842 -2.6343 0.1771 C.ar 1 UNK 0.0477
20 C9 -2.1794 -2.3013 1.4727 C.ar 1 UNK -0.0391
21 C10 -2.4352 -2.0669 -0.9184 C.ar 1 UNK -0.0391
22 C11 0.3620 1.6998 -0.3495 C.ar 1 UNK 0.1209
23 C12 3.1507 1.6345 -0.3169 C.ar 1 UNK 0.0479
24 C13 1.0650 1.3513 -1.5028 C.ar 1 UNK -0.0182
25 C14 1.0534 2.0157 0.8201 C.ar 1 UNK -0.0182
26 C15 2.4593 1.3186 -1.4865 C.ar 1 UNK -0.0359
27 C16 2.4477 1.9829 0.8364 C.ar 1 UNK -0.0359
28 C17 1.4684 -2.2605 0.8527 C.3 1 UNK 0.0736
29 C18 5.1939 -0.9995 -0.5680 C.3 1 UNK 0.0736
30 H -3.2653 1.1895 -0.6855 H 1 UNK 0.2032
31 H1 -0.8246 -4.5132 0.1732 H 1 UNK 0.1733
32 H2 5.1055 2.2778 -0.7821 H 1 UNK 0.1733
33 H3 -5.3271 2.2346 1.0535 H 1 UNK 0.0817
34 H4 -3.7946 1.6460 1.6833 H 1 UNK 0.0817
35 H5 -5.6942 0.0631 -0.0224 H 1 UNK 0.0365
36 H6 -5.4860 -0.1015 1.7198 H 1 UNK 0.0365
37 H7 -3.4293 3.8050 0.5351 H 1 UNK 0.0848
38 H8 -2.7280 3.5830 -1.0594 H 1 UNK 0.0848
39 H9 -0.9981 3.5012 0.6613 H 1 UNK 0.0751
40 H10 -1.8331 2.1932 1.4530 H 1 UNK 0.0751
41 H11 -5.4152 3.1205 -1.0650 H 1 UNK 0.0778
42 H12 -5.4385 1.4471 -1.5674 H 1 UNK 0.0778
43 H13 -4.3081 2.5625 -2.2962 H 1 UNK 0.0778
44 H14 -3.5182 -1.1545 2.6313 H 1 UNK 0.0621
45 H15 -3.9632 -0.7469 -1.5285 H 1 UNK 0.0621
46 H16 -1.6977 -2.7211 2.2831 H 1 UNK 0.0636
47 H17 -2.1427 -2.3132 -1.8769 H 1 UNK 0.0636
48 H18 0.5535 1.1177 -2.3681 H 1 UNK 0.0655
49 H19 0.5333 2.2737 1.6733 H 1 UNK 0.0655
50 H20 2.9794 1.0607 -2.3397 H 1 UNK 0.0638
51 H21 2.9592 2.2164 1.7017 H 1 UNK 0.0638
52 H22 2.4244 -1.8306 0.6377 H 1 UNK 0.0482
53 H23 1.5814 -3.0340 1.5834 H 1 UNK 0.0482
54 H24 0.8143 -1.5037 1.2326 H 1 UNK 0.0482
55 H25 5.6388 -1.8802 -0.1540 H 1 UNK 0.0482
56 H26 5.6902 -0.7447 -1.4810 H 1 UNK 0.0482
57 H27 4.1579 -1.1816 -0.7640 H 1 UNK 0.0482
@<TRIPOS>BOND
1 1 4 2
2 1 5 2
3 1 9 1
4 1 28 1
5 2 6 2
6 2 7 2
7 2 10 1
8 2 29 1
9 3 15 1
10 3 22 1
11 8 11 1
12 8 13 1
13 8 16 1
14 9 19 1
15 10 23 1
16 11 12 1
17 12 14 1
18 13 15 1
19 14 17 ar
20 14 18 ar
21 17 20 ar
22 18 21 ar
23 19 20 ar
24 19 21 ar
25 22 24 ar
26 22 25 ar
27 23 26 ar
28 23 27 ar
29 24 26 ar
30 25 27 ar
31 8 30 1
32 9 31 1
33 10 32 1
34 11 33 1
35 11 34 1
36 12 35 1
37 12 36 1
38 13 37 1
39 13 38 1
40 15 39 1
41 15 40 1
42 16 41 1
43 16 42 1
44 16 43 1
45 17 44 1
46 18 45 1
47 20 46 1
48 21 47 1
49 24 48 1
50 25 49 1
51 26 50 1
52 27 51 1
53 28 52 1
54 28 53 1
55 28 54 1
56 29 55 1
57 29 56 1
58 29 57 1
@<TRIPOS>MOLECULE
FDBD00093
30 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 5.3314 0.1055 0.0311 Cl 1 UNK -0.0835
2 N -2.7207 -0.9466 0.2971 N.ar 1 UNK -0.2190
3 N1 -2.6995 1.4132 -0.1912 N.ar 1 UNK -0.1995
4 N2 -0.6530 2.5708 -0.4429 N.pl3 1 UNK -0.3425
5 N3 -4.7234 0.2531 0.0612 N.pl3 1 UNK -0.3274
6 C -0.6251 0.2127 0.0446 C.ar 1 UNK 0.0430
7 C1 -1.3717 -0.9236 0.2842 C.ar 1 UNK 0.0556
8 C2 -0.7093 -2.2366 0.5517 C.3 1 UNK -0.0124
9 C3 0.8215 0.1877 0.0412 C.ar 1 UNK -0.0128
10 C4 -1.3513 1.3636 -0.1892 C.ar 1 UNK 0.1293
11 C5 1.5116 -0.0688 -1.1435 C.ar 1 UNK -0.0525
12 C6 1.5260 0.4194 1.2227 C.ar 1 UNK -0.0525
13 C7 -0.4628 -3.0276 -0.7300 C.3 1 UNK -0.0598
14 C8 -3.3115 0.2393 0.0555 C.ar 1 UNK 0.2145
15 C9 2.9063 -0.0940 -1.1466 C.ar 1 UNK -0.0428
16 C10 2.9207 0.3943 1.2193 C.ar 1 UNK -0.0428
17 C11 3.6108 0.1376 0.0348 C.ar 1 UNK 0.0410
18 H -1.1525 3.4022 -0.6119 H 1 UNK 0.1437
19 H1 0.3314 2.5778 -0.4501 H 1 UNK 0.1437
20 H2 -5.2231 -0.5770 0.2360 H 1 UNK 0.1452
21 H3 -5.2082 1.0928 -0.1097 H 1 UNK 0.1452
22 H4 -1.3367 -2.8141 1.1981 H 1 UNK 0.0326
23 H5 0.2398 -2.0402 1.0051 H 1 UNK 0.0326
24 H6 0.9904 -0.2399 -2.0176 H 1 UNK 0.0624
25 H7 1.0154 0.6094 2.0992 H 1 UNK 0.0624
26 H8 -1.3983 -3.2379 -1.2048 H 1 UNK 0.0233
27 H9 0.0312 -3.9465 -0.4926 H 1 UNK 0.0233
28 H10 0.1515 -2.4529 -1.3912 H 1 UNK 0.0233
29 H11 3.4170 -0.2840 -2.0230 H 1 UNK 0.0632
30 H12 3.4419 0.5657 2.0933 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 17 1
2 2 7 ar
3 2 14 ar
4 3 10 ar
5 3 14 ar
6 4 10 1
7 5 14 1
8 6 7 ar
9 6 9 1
10 6 10 ar
11 7 8 1
12 8 13 1
13 9 11 ar
14 9 12 ar
15 11 15 ar
16 12 16 ar
17 15 17 ar
18 16 17 ar
19 4 18 1
20 4 19 1
21 5 20 1
22 5 21 1
23 8 22 1
24 8 23 1
25 11 24 1
26 12 25 1
27 13 26 1
28 13 27 1
29 13 28 1
30 15 29 1
31 16 30 1
@<TRIPOS>MOLECULE
FDBD00094
100 105 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.5548 2.9755 -0.6328 O.3 1 UNK -0.3753
2 O1 -2.7694 0.4039 -0.4922 O.3 1 UNK -0.4585
3 O2 2.5812 3.2462 -0.3882 O.3 1 UNK -0.4677
4 O3 0.7559 3.6875 0.9574 O.2 1 UNK -0.2504
5 O4 -3.5769 -0.2662 -2.5412 O.2 1 UNK -0.2505
6 O5 9.6070 0.5421 0.2309 O.3 1 UNK -0.3796
7 O6 -8.5980 -0.1021 -1.3287 O.3 1 UNK -0.3771
8 O7 -6.2176 -1.1014 2.7050 O.3 1 UNK -0.3771
9 O8 -8.6153 -0.7853 1.3552 O.3 1 UNK -0.3746
10 N 1.8435 -2.1828 0.0356 N.4 1 UNK 0.2416
11 N1 4.7974 -0.0243 0.9147 N.4 1 UNK 0.2358
12 C 1.4736 0.6751 -0.6418 C.3 1 UNK -0.0125
13 C1 0.7838 -0.4496 -1.4382 C.3 1 UNK 0.0065
14 C2 1.7371 0.2063 0.8031 C.3 1 UNK -0.0003
15 C3 0.6452 1.9741 -0.7355 C.3 1 UNK 0.0894
16 C4 2.4838 -1.1362 0.8797 C.3 1 UNK 0.0234
17 C5 1.6021 -1.7463 -1.3483 C.3 1 UNK -0.0281
18 C6 -0.6700 -0.6591 -0.9875 C.3 1 UNK -0.0052
19 C7 -0.8173 1.7912 -0.3105 C.3 1 UNK 0.1082
20 C8 -1.4803 0.6331 -1.0620 C.3 1 UNK 0.1303
21 C9 3.9567 -1.0529 0.5959 C.3 1 UNK 0.0249
22 C10 2.6213 -3.4462 0.0720 C.3 1 UNK -0.0309
23 C11 4.7063 -2.0592 0.0204 C.3 1 UNK 0.0200
24 C12 4.0793 -3.3311 -0.4388 C.3 1 UNK -0.0039
25 C13 1.3046 3.0677 0.0563 C.2 1 UNK 0.3129
26 C14 6.0538 -1.6127 -0.0429 C.3 1 UNK 0.0105
27 C15 6.0831 -0.3340 0.5236 C.3 1 UNK -0.0164
28 C16 -2.7520 3.0530 0.1217 C.3 1 UNK 0.0370
29 C17 7.2558 -2.1673 -0.5261 C.3 1 UNK -0.0423
30 C18 -3.7237 -0.0456 -1.3490 C.2 1 UNK 0.3107
31 C19 7.2604 0.4152 0.6313 C.3 1 UNK 0.0168
32 C20 8.4394 -1.4275 -0.4257 C.3 1 UNK -0.0260
33 C21 8.4393 -0.1562 0.1444 C.3 1 UNK 0.0634
34 C22 3.3292 4.2648 0.2832 C.3 1 UNK 0.0817
35 C23 -5.0117 -0.2420 -0.6372 C.3 1 UNK 0.0613
36 C24 -5.0164 -0.5851 0.7149 C.3 1 UNK -0.0111
37 C25 -6.2174 -0.0809 -1.3198 C.3 1 UNK -0.0111
38 C26 -7.4276 -0.2628 -0.6505 C.3 1 UNK 0.0876
39 C27 -6.2266 -0.7669 1.3843 C.3 1 UNK 0.0876
40 C28 9.5441 1.8371 0.8240 C.3 1 UNK 0.0368
41 C29 -7.4322 -0.6057 0.7016 C.3 1 UNK 0.1104
42 C30 -9.1430 -1.2571 -1.9637 C.3 1 UNK 0.0369
43 C31 -4.9429 -1.2468 3.3279 C.3 1 UNK 0.0369
44 C32 -9.1910 0.3608 1.9776 C.3 1 UNK 0.0370
45 H 0.9241 -2.3553 0.4423 H 1 UNK 0.2038
46 H1 4.7777 0.1291 1.9229 H 1 UNK 0.2021
47 H2 4.4930 0.8214 0.4326 H 1 UNK 0.2021
48 H3 2.4301 0.9012 -1.0648 H 1 UNK 0.0316
49 H4 0.7434 -0.1530 -2.4655 H 1 UNK 0.0357
50 H5 0.7969 0.1011 1.3030 H 1 UNK 0.0325
51 H6 2.3598 0.9425 1.2669 H 1 UNK 0.0325
52 H7 0.6188 2.2524 -1.7683 H 1 UNK 0.0443
53 H8 2.4009 -1.4238 1.9070 H 1 UNK 0.0908
54 H9 1.0707 -2.5203 -1.8615 H 1 UNK 0.0817
55 H10 2.5562 -1.5524 -1.7922 H 1 UNK 0.0817
56 H11 -0.6718 -1.0109 0.0230 H 1 UNK 0.0306
57 H12 -1.1217 -1.3725 -1.6447 H 1 UNK 0.0306
58 H13 -0.8231 1.5900 0.7404 H 1 UNK 0.0641
59 H14 -1.5471 0.9085 -2.0938 H 1 UNK 0.0760
60 H15 2.9035 -0.8665 0.5641 H 1 UNK 0.0910
61 H16 2.1130 -4.1668 -0.5341 H 1 UNK 0.0815
62 H17 2.6862 -3.7284 1.1021 H 1 UNK 0.0815
63 H18 4.7880 -3.0698 -0.3216 H 1 UNK 0.0364
64 H19 4.0784 -3.3547 -1.5085 H 1 UNK 0.0322
65 H20 4.6440 -4.1510 -0.0467 H 1 UNK 0.0322
66 H21 6.3802 -2.5179 -0.5108 H 1 UNK 0.0360
67 H22 6.6957 0.5090 0.7664 H 1 UNK 0.0854
68 H23 -3.2810 3.9457 -0.1394 H 1 UNK 0.0524
69 H24 -2.5155 3.0708 1.1651 H 1 UNK 0.0524
70 H25 -3.3634 2.2010 -0.0909 H 1 UNK 0.0524
71 H26 7.1069 -2.3790 -1.5643 H 1 UNK 0.0271
72 H27 7.4251 -3.0056 0.1170 H 1 UNK 0.0271
73 H28 7.4119 0.6255 1.6694 H 1 UNK 0.0345
74 H29 7.0959 1.2696 0.0086 H 1 UNK 0.0345
75 H30 8.8148 -1.3155 -1.4214 H 1 UNK 0.0290
76 H31 9.0189 -1.9993 0.2686 H 1 UNK 0.0290
77 H32 7.5572 -0.7350 -0.0338 H 1 UNK 0.0598
78 H33 4.3107 4.3233 -0.1388 H 1 UNK 0.0661
79 H34 3.4020 4.0265 1.3238 H 1 UNK 0.0661
80 H35 2.8342 5.2062 0.1667 H 1 UNK 0.0661
81 H36 -4.8896 -1.2724 -0.8983 H 1 UNK 0.0415
82 H37 -4.4908 0.1902 1.2321 H 1 UNK 0.0299
83 H38 -4.5822 -1.5630 0.7219 H 1 UNK 0.0299
84 H39 -6.2069 -0.7758 -2.1334 H 1 UNK 0.0299
85 H40 -6.2250 0.9611 -1.5628 H 1 UNK 0.0299
86 H41 -7.9673 -0.5319 0.2333 H 1 UNK 0.0623
87 H42 -7.2958 -0.8087 1.3816 H 1 UNK 0.0623
88 H43 10.5207 2.2742 0.8305 H 1 UNK 0.0524
89 H44 9.1846 1.7524 1.8282 H 1 UNK 0.0524
90 H45 8.8798 2.4565 0.2584 H 1 UNK 0.0524
91 H46 -7.3992 0.4048 1.0517 H 1 UNK 0.0648
92 H47 -10.0557 -0.9956 -2.4572 H 1 UNK 0.0524
93 H48 -9.3380 -2.0097 -1.2285 H 1 UNK 0.0524
94 H49 -8.4442 -1.6325 -2.6817 H 1 UNK 0.0524
95 H50 -5.0765 -1.5087 4.3567 H 1 UNK 0.0524
96 H51 -4.4062 -0.3235 3.2617 H 1 UNK 0.0524
97 H52 -4.3897 -2.0172 2.8326 H 1 UNK 0.0524
98 H53 -10.1099 0.0854 2.4517 H 1 UNK 0.0524
99 H54 -9.3818 1.1102 1.2381 H 1 UNK 0.0524
100 H55 -8.5134 0.7470 2.7102 H 1 UNK 0.0524
@<TRIPOS>BOND
1 1 19 1
2 1 28 1
3 2 20 1
4 2 30 1
5 3 25 1
6 3 34 1
7 4 25 2
8 5 30 2
9 6 33 1
10 6 40 1
11 7 38 1
12 7 42 1
13 8 39 1
14 8 43 1
15 9 41 1
16 9 44 1
17 10 16 1
18 10 17 1
19 10 22 1
20 11 21 1
21 11 27 1
22 12 13 1
23 12 14 1
24 12 15 1
25 13 17 1
26 13 18 1
27 14 16 1
28 15 19 1
29 15 25 1
30 16 21 1
31 18 20 1
32 19 20 1
33 21 23 1
34 22 24 1
35 23 24 1
36 23 26 1
37 26 27 1
38 26 29 1
39 27 31 1
40 29 32 1
41 30 35 1
42 31 33 1
43 32 33 1
44 35 36 1
45 35 37 1
46 36 39 1
47 37 38 1
48 38 41 1
49 39 41 1
50 10 45 1
51 11 46 1
52 11 47 1
53 12 48 1
54 13 49 1
55 14 50 1
56 14 51 1
57 15 52 1
58 16 53 1
59 17 54 1
60 17 55 1
61 18 56 1
62 18 57 1
63 19 58 1
64 20 59 1
65 21 60 1
66 22 61 1
67 22 62 1
68 23 63 1
69 24 64 1
70 24 65 1
71 26 66 1
72 27 67 1
73 28 68 1
74 28 69 1
75 28 70 1
76 29 71 1
77 29 72 1
78 31 73 1
79 31 74 1
80 32 75 1
81 32 76 1
82 33 77 1
83 34 78 1
84 34 79 1
85 34 80 1
86 35 81 1
87 36 82 1
88 36 83 1
89 37 84 1
90 37 85 1
91 38 86 1
92 39 87 1
93 40 88 1
94 40 89 1
95 40 90 1
96 41 91 1
97 42 92 1
98 42 93 1
99 42 94 1
100 43 95 1
101 43 96 1
102 43 97 1
103 44 98 1
104 44 99 1
105 44 100 1
@<TRIPOS>MOLECULE
FDBD00095
126 128 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N -3.8296 4.2971 0.8323 N.4 1 UNK 0.2371
2 C -2.7051 3.8411 0.0003 C.3 1 UNK -0.0291
3 C1 -5.1018 3.6631 0.4260 C.3 1 UNK 0.0054
4 C2 -1.7403 2.9850 0.8413 C.3 1 UNK -0.0009
5 C3 -1.1018 1.8904 -0.0383 C.3 1 UNK -0.0144
6 C4 -0.7094 0.6664 0.8153 C.3 1 UNK 0.0901
7 C5 -0.3656 -0.5406 -0.0852 C.3 1 UNK 0.0950
8 C6 -1.5854 -0.9911 -0.9144 C.3 1 UNK 0.0124
9 C7 -1.6216 -2.5306 -1.0299 C.3 1 UNK 0.0793
10 C8 -3.0635 -3.0343 -1.2735 C.3 1 UNK 0.0801
11 C9 -4.0313 -2.2727 -0.4108 C.2 1 UNK 0.3128
12 O -4.3543 -1.0617 -0.8795 O.3 1 UNK -0.4581
13 C10 -5.0332 -0.2369 0.0800 C.3 1 UNK 0.1337
14 C11 -5.0814 1.2307 -0.4070 C.3 1 UNK 0.1308
15 C12 -5.1619 2.1689 0.8174 C.3 1 UNK 0.1290
16 C13 -3.8909 5.7619 0.7074 C.3 1 UNK -0.0427
17 C14 -6.2994 4.3621 1.0998 C.3 1 UNK -0.0191
18 O1 -4.1839 1.8383 1.8084 O.3 1 UNK -0.3832
19 O2 -6.2192 1.4498 -1.2461 O.3 1 UNK -0.3824
20 C15 -3.4382 -2.9263 -2.7641 C.3 1 UNK -0.0499
21 O3 -1.8131 0.2934 1.6465 O.3 1 UNK -0.3863
22 C16 -0.6512 3.8808 1.4595 C.3 1 UNK -0.0575
23 C17 0.4862 1.0178 1.7215 C.3 1 UNK -0.0336
24 C18 -3.8201 1.5411 -1.2347 C.3 1 UNK -0.0299
25 C19 -6.4286 -0.7647 0.4814 C.3 1 UNK -0.0157
26 O4 -1.1026 -3.1006 0.1785 O.3 1 UNK -0.3468
27 O5 0.7924 -0.3531 -0.9069 O.3 1 UNK -0.3421
28 O6 -4.4546 -2.7466 0.6317 O.2 1 UNK -0.2504
29 C20 -7.2357 -1.1796 -0.7639 C.3 1 UNK -0.0618
30 C21 -0.7009 -4.4575 -0.0311 C.3 1 UNK 0.1627
31 C22 3.2465 -0.3442 -0.9889 C.3 1 UNK 0.1482
32 C23 1.9770 -0.6408 -0.1558 C.3 1 UNK 0.1909
33 O7 1.9435 -2.0080 0.2813 O.3 1 UNK -0.3454
34 C24 3.0384 -2.2784 1.1669 C.3 1 UNK 0.0642
35 C25 4.4049 -2.0359 0.4901 C.3 1 UNK 0.0190
36 C26 4.2133 -1.5460 -0.9611 C.3 1 UNK 0.0124
37 C27 0.0663 -4.9376 1.2156 C.3 1 UNK 0.0298
38 O8 -1.8292 -5.3114 -0.2571 O.3 1 UNK -0.3456
39 C28 -1.3940 -6.6389 -0.5769 C.3 1 UNK 0.0874
40 C29 -0.6137 -7.2632 0.6009 C.3 1 UNK 0.1098
41 C30 0.5888 -6.3689 0.9870 C.3 1 UNK 0.0991
42 O9 2.9218 -0.0346 -2.3477 O.3 1 UNK -0.3813
43 C31 -2.6276 -7.5036 -0.8971 C.3 1 UNK -0.0361
44 C32 1.6314 -6.3367 -0.1512 C.3 1 UNK -0.0331
45 C33 2.9597 -3.7403 1.6436 C.3 1 UNK -0.0384
46 N1 5.4966 -1.1943 -1.5941 N.4 1 UNK 0.2351
47 O10 1.1947 -6.7905 2.2199 O.3 1 UNK -0.3740
48 O11 -0.1817 -8.5774 0.2338 O.3 1 UNK -0.3864
49 C34 1.7808 -8.0934 2.1083 C.3 1 UNK 0.0373
50 C35 6.3377 -2.3890 -1.7615 C.3 1 UNK -0.0430
51 C36 6.2278 -0.1645 -0.8386 C.3 1 UNK -0.0430
52 C37 -1.6109 -0.3328 -2.3075 C.3 1 UNK -0.0576
53 H -3.6846 4.0271 1.8052 H 1 UNK 0.2034
54 H1 -2.1812 4.6912 -0.3840 H 1 UNK 0.0817
55 H2 -3.0834 3.2516 -0.8086 H 1 UNK 0.0817
56 H3 -5.1513 3.7562 -0.6388 H 1 UNK 0.0875
57 H4 -2.2865 2.5122 1.6306 H 1 UNK 0.0351
58 H5 -0.2263 2.2850 -0.5102 H 1 UNK 0.0298
59 H6 -1.8134 1.5823 -0.7756 H 1 UNK 0.0298
60 H7 -0.1045 -1.3305 0.5877 H 1 UNK 0.0629
61 H8 -2.4644 -0.6661 -0.3980 H 1 UNK 0.0349
62 H9 -1.0220 -2.8306 -1.8638 H 1 UNK 0.0608
63 H10 -3.1156 -4.0682 -1.0028 H 1 UNK 0.0436
64 H11 -4.4580 -0.2775 0.9813 H 1 UNK 0.0764
65 H12 -6.1245 2.0095 1.2566 H 1 UNK 0.0680
66 H13 -4.0432 6.0263 -0.3182 H 1 UNK 0.0778
67 H14 -2.9723 6.1881 1.0530 H 1 UNK 0.0778
68 H15 -4.7018 6.1365 1.2965 H 1 UNK 0.0778
69 H16 -6.2245 4.2535 2.1616 H 1 UNK 0.0285
70 H17 -7.2105 3.9163 0.7591 H 1 UNK 0.0285
71 H18 -6.2944 5.4016 0.8463 H 1 UNK 0.0285
72 H19 -3.2954 1.9717 1.4429 H 1 UNK 0.2102
73 H20 -7.0297 1.2609 -0.7477 H 1 UNK 0.2104
74 H21 -3.3961 -1.9016 -3.0691 H 1 UNK 0.0238
75 H22 -4.4294 -3.3017 -2.9108 H 1 UNK 0.0238
76 H23 -2.7493 -3.5006 -3.3476 H 1 UNK 0.0238
77 H24 -2.5753 0.0687 1.0903 H 1 UNK 0.2103
78 H25 -0.0976 4.3595 0.6789 H 1 UNK 0.0234
79 H26 0.0102 3.2821 2.0502 H 1 UNK 0.0234
80 H27 -1.1093 4.6233 2.0789 H 1 UNK 0.0234
81 H28 1.3221 1.2996 1.1159 H 1 UNK 0.0258
82 H29 0.7465 0.1662 2.3147 H 1 UNK 0.0258
83 H30 0.2203 1.8316 2.3632 H 1 UNK 0.0258
84 H31 -2.9503 1.3856 -0.6313 H 1 UNK 0.0259
85 H32 -3.8498 2.5594 -1.5618 H 1 UNK 0.0259
86 H33 -3.7840 0.8939 -2.0860 H 1 UNK 0.0259
87 H34 -6.9584 0.0053 1.0023 H 1 UNK 0.0299
88 H35 -6.3034 -1.6214 1.1101 H 1 UNK 0.0299
89 H36 -7.3683 -0.3310 -1.4020 H 1 UNK 0.0231
90 H37 -8.1924 -1.5513 -0.4614 H 1 UNK 0.0231
91 H38 -6.7069 -1.9446 -1.2931 H 1 UNK 0.0231
92 H39 -0.0794 -4.5022 -0.9009 H 1 UNK 0.0911
93 H40 3.7209 0.5064 -0.5457 H 1 UNK 0.0702
94 H41 2.0112 -0.0059 0.7048 H 1 UNK 0.0939
95 H42 2.9602 -1.6071 1.9965 H 1 UNK 0.0596
96 H43 4.9605 -2.9503 0.4821 H 1 UNK 0.0346
97 H44 4.9340 -1.2860 1.0402 H 1 UNK 0.0346
98 H45 3.7905 -2.3500 -1.5265 H 1 UNK 0.0879
99 H46 -0.5892 -4.9295 2.0612 H 1 UNK 0.0343
100 H47 0.8939 -4.2836 1.3951 H 1 UNK 0.0343
101 H48 -0.7413 -6.5961 -1.4237 H 1 UNK 0.0621
102 H49 -1.2518 -7.3342 1.4568 H 1 UNK 0.0648
103 H50 2.4907 -0.7998 -2.7595 H 1 UNK 0.2103
104 H51 -3.2708 -7.5377 -0.0427 H 1 UNK 0.0255
105 H52 -2.3129 -8.4954 -1.1464 H 1 UNK 0.0255
106 H53 -3.1561 -7.0784 -1.7246 H 1 UNK 0.0255
107 H54 1.1597 -6.0208 -1.0582 H 1 UNK 0.0258
108 H55 2.0432 -7.3151 -0.2854 H 1 UNK 0.0258
109 H56 2.4139 -5.6519 0.1011 H 1 UNK 0.0258
110 H57 3.0396 -4.3950 0.8010 H 1 UNK 0.0255
111 H58 2.0240 -3.9051 2.1359 H 1 UNK 0.0255
112 H59 3.7608 -3.9368 2.3252 H 1 UNK 0.0255
113 H60 5.2777 -0.8056 -2.5114 H 1 UNK 0.2031
114 H61 0.3978 -8.5223 -0.5421 H 1 UNK 0.2100
115 H62 2.2194 -8.3686 3.0447 H 1 UNK 0.0524
116 H63 2.5361 -8.0810 1.3505 H 1 UNK 0.0524
117 H64 1.0244 -8.8035 1.8464 H 1 UNK 0.0524
118 H65 6.5694 -2.7995 -0.8009 H 1 UNK 0.0778
119 H66 7.2441 -2.1197 -2.2623 H 1 UNK 0.0778
120 H67 5.8116 -3.1170 -2.3430 H 1 UNK 0.0778
121 H68 6.4735 -0.5415 0.1322 H 1 UNK 0.0778
122 H69 5.6149 0.7068 -0.7383 H 1 UNK 0.0778
123 H70 7.1266 0.0899 -1.3604 H 1 UNK 0.0778
124 H71 -0.7449 -0.6329 -2.8597 H 1 UNK 0.0234
125 H72 -1.6135 0.7317 -2.1990 H 1 UNK 0.0234
126 H73 -2.4920 -0.6401 -2.8311 H 1 UNK 0.0234
@<TRIPOS>BOND
1 2 1 1
2 1 3 1
3 1 16 1
4 4 2 1
5 3 17 1
6 5 4 1
7 4 22 1
8 6 5 1
9 7 6 1
10 6 21 1
11 6 23 1
12 7 8 1
13 27 7 1
14 8 9 1
15 8 52 1
16 9 10 1
17 9 26 1
18 10 11 1
19 10 20 1
20 11 12 1
21 11 28 2
22 12 13 1
23 13 14 1
24 13 25 1
25 14 15 1
26 14 19 1
27 14 24 1
28 3 15 1
29 15 18 1
30 25 29 1
31 26 30 1
32 30 38 1
33 32 31 1
34 31 36 1
35 31 42 1
36 32 27 1
37 32 33 1
38 33 34 1
39 34 35 1
40 34 45 1
41 35 36 1
42 36 46 1
43 30 37 1
44 37 41 1
45 38 39 1
46 39 40 1
47 39 43 1
48 40 41 1
49 40 48 1
50 41 44 1
51 41 47 1
52 46 50 1
53 46 51 1
54 47 49 1
55 1 53 1
56 2 54 1
57 2 55 1
58 3 56 1
59 4 57 1
60 5 58 1
61 5 59 1
62 7 60 1
63 8 61 1
64 9 62 1
65 10 63 1
66 13 64 1
67 15 65 1
68 16 66 1
69 16 67 1
70 16 68 1
71 17 69 1
72 17 70 1
73 17 71 1
74 18 72 1
75 19 73 1
76 20 74 1
77 20 75 1
78 20 76 1
79 21 77 1
80 22 78 1
81 22 79 1
82 22 80 1
83 23 81 1
84 23 82 1
85 23 83 1
86 24 84 1
87 24 85 1
88 24 86 1
89 25 87 1
90 25 88 1
91 29 89 1
92 29 90 1
93 29 91 1
94 30 92 1
95 31 93 1
96 32 94 1
97 34 95 1
98 35 96 1
99 35 97 1
100 36 98 1
101 37 99 1
102 37 100 1
103 39 101 1
104 40 102 1
105 42 103 1
106 43 104 1
107 43 105 1
108 43 106 1
109 44 107 1
110 44 108 1
111 44 109 1
112 45 110 1
113 45 111 1
114 45 112 1
115 46 113 1
116 48 114 1
117 49 115 1
118 49 116 1
119 49 117 1
120 50 118 1
121 50 119 1
122 50 120 1
123 51 121 1
124 51 122 1
125 51 123 1
126 52 124 1
127 52 125 1
128 52 126 1
@<TRIPOS>MOLECULE
FDBD00096
32 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.5841 2.1404 1.4284 Cl 1 UNK -0.0831
2 S -4.5228 -0.1043 0.7230 S.2 1 UNK -0.1009
3 N -0.3317 0.9523 -0.3883 N.4 1 UNK 0.2421
4 C -1.3329 1.9263 -0.8716 C.3 1 UNK -0.0267
5 C1 -0.7634 -0.4419 -0.6360 C.3 1 UNK -0.0048
6 C2 -2.6412 1.8277 -0.0618 C.3 1 UNK 0.0194
7 C3 -2.1458 -0.6567 -0.0968 C.ar 1 UNK 0.0074
8 C4 -3.0084 0.3944 0.1383 C.ar 1 UNK 0.0030
9 C5 0.9659 1.1946 -1.0191 C.3 1 UNK -0.0042
10 C6 2.0310 0.2762 -0.4814 C.ar 1 UNK 0.0154
11 C7 -2.7618 -1.9074 0.2086 C.ar 1 UNK -0.0462
12 C8 -4.0537 -1.7518 0.6654 C.ar 1 UNK -0.0236
13 C9 2.8017 0.6320 0.6183 C.ar 1 UNK 0.0492
14 C10 2.2223 -0.9434 -1.1193 C.ar 1 UNK -0.0521
15 C11 3.7790 -0.2457 1.0880 C.ar 1 UNK -0.0429
16 C12 3.1997 -1.8209 -0.6496 C.ar 1 UNK -0.0612
17 C13 3.9780 -1.4720 0.4539 C.ar 1 UNK -0.0604
18 H -0.2423 1.0800 0.6197 H 1 UNK 0.2040
19 H1 -1.5440 1.7281 -1.9017 H 1 UNK 0.0818
20 H2 -0.9331 2.9116 -0.7517 H 1 UNK 0.0818
21 H3 -0.0861 -1.1135 -0.1512 H 1 UNK 0.0867
22 H4 -0.7662 -0.6256 -1.6901 H 1 UNK 0.0867
23 H5 -3.4259 2.3240 -0.5936 H 1 UNK 0.0370
24 H6 -2.5008 2.2918 0.8920 H 1 UNK 0.0370
25 H7 1.2568 2.2076 -0.8342 H 1 UNK 0.0868
26 H8 0.8652 1.0079 -2.0679 H 1 UNK 0.0868
27 H9 -2.2950 -2.8214 0.1003 H 1 UNK 0.0627
28 H10 -4.6662 -2.5355 0.9403 H 1 UNK 0.0693
29 H11 1.6448 -1.1985 -1.9356 H 1 UNK 0.0623
30 H12 4.3548 0.0123 1.9047 H 1 UNK 0.0632
31 H13 3.3469 -2.7283 -1.1187 H 1 UNK 0.0618
32 H14 4.7011 -2.1212 0.8013 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 13 1
2 2 8 ar
3 2 12 ar
4 3 4 1
5 3 5 1
6 3 9 1
7 4 6 1
8 5 7 1
9 6 8 1
10 7 8 ar
11 7 11 ar
12 9 10 1
13 10 13 ar
14 10 14 ar
15 11 12 ar
16 13 15 ar
17 14 16 ar
18 15 17 ar
19 16 17 ar
20 3 18 1
21 4 19 1
22 4 20 1
23 5 21 1
24 5 22 1
25 6 23 1
26 6 24 1
27 9 25 1
28 9 26 1
29 11 27 1
30 12 28 1
31 14 29 1
32 15 30 1
33 16 31 1
34 17 32 1
@<TRIPOS>MOLECULE
FDBD00097
59 63 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 6.7312 1.1601 0.5506 O.3 1 UNK -0.4585
2 O1 8.2135 1.1460 -1.1547 O.2 1 UNK -0.2468
3 O2 8.7865 0.0736 2.0026 O.3 1 UNK -0.3698
4 N 3.5250 0.7462 0.0645 N.4 1 UNK 0.2477
5 C 3.4830 2.1376 0.5490 C.3 1 UNK -0.0152
6 C1 3.9164 0.9009 -1.3487 C.3 1 UNK -0.0152
7 C2 2.7555 2.8964 -0.5786 C.3 1 UNK -0.0044
8 C3 3.0374 2.0661 -1.8440 C.3 1 UNK -0.0044
9 C4 4.4007 -0.1506 0.8411 C.3 1 UNK -0.0294
10 C5 2.1809 0.1444 0.1398 C.3 1 UNK -0.0294
11 C6 4.8978 2.7508 0.6587 C.3 1 UNK 0.0278
12 C7 5.3835 1.3652 -1.4925 C.3 1 UNK 0.0278
13 C8 5.9594 2.0746 -0.2409 C.3 1 UNK 0.1134
14 C9 2.3722 -1.3788 0.2473 C.3 1 UNK -0.0076
15 C10 3.8177 -1.5701 0.7318 C.3 1 UNK -0.0076
16 C11 7.8277 0.7199 -0.0765 C.2 1 UNK 0.3488
17 C12 8.5587 -0.3699 0.6596 C.3 1 UNK 0.2134
18 C13 9.8954 -0.6928 -0.0139 C.ar 1 UNK -0.0008
19 C14 7.6746 -1.6195 0.6726 C.ar 1 UNK -0.0008
20 C15 11.1006 -0.3456 0.6036 C.ar 1 UNK -0.0550
21 C16 7.5083 -2.3577 1.8479 C.ar 1 UNK -0.0550
22 C17 9.9187 -1.3388 -1.2536 C.ar 1 UNK -0.0550
23 C18 7.0232 -2.0283 -0.4952 C.ar 1 UNK -0.0550
24 C19 12.3194 -0.6398 -0.0128 C.ar 1 UNK -0.0614
25 C20 6.6986 -3.4962 1.8557 C.ar 1 UNK -0.0614
26 C21 11.1357 -1.6344 -1.8729 C.ar 1 UNK -0.0614
27 C22 6.2236 -3.1738 -0.4939 C.ar 1 UNK -0.0614
28 C23 12.3374 -1.2844 -1.2522 C.ar 1 UNK -0.0617
29 C24 6.0599 -3.9079 0.6834 C.ar 1 UNK -0.0617
30 H 9.3468 0.8653 1.9910 H 1 UNK 0.2117
31 H1 3.0230 2.1913 1.5136 H 1 UNK 0.0853
32 H2 3.8062 -0.0230 -1.8770 H 1 UNK 0.0853
33 H3 3.1461 3.8872 -0.6813 H 1 UNK 0.0322
34 H4 1.7083 3.0047 -0.3872 H 1 UNK 0.0322
35 H5 2.1257 1.6994 -2.2674 H 1 UNK 0.0322
36 H6 3.5143 2.6399 -2.6110 H 1 UNK 0.0322
37 H7 4.4237 0.1575 1.8655 H 1 UNK 0.0815
38 H8 5.4012 -0.1227 0.4628 H 1 UNK 0.0815
39 H9 1.6222 0.3828 -0.7410 H 1 UNK 0.0815
40 H10 1.6419 0.5209 0.9839 H 1 UNK 0.0815
41 H11 5.2200 2.6690 1.6758 H 1 UNK 0.0356
42 H12 4.8175 3.7648 0.3266 H 1 UNK 0.0356
43 H13 5.4395 2.0448 -2.3171 H 1 UNK 0.0356
44 H14 5.9692 0.4816 -1.6375 H 1 UNK 0.0356
45 H15 6.5777 2.8573 -0.6280 H 1 UNK 0.0738
46 H16 2.2317 -1.8429 -0.7065 H 1 UNK 0.0319
47 H17 1.6645 -1.8246 0.9146 H 1 UNK 0.0319
48 H18 3.8322 -2.0556 1.6852 H 1 UNK 0.0319
49 H19 4.3845 -2.1837 0.0631 H 1 UNK 0.0319
50 H20 11.0900 0.1303 1.5192 H 1 UNK 0.0621
51 H21 7.9855 -2.0605 2.7133 H 1 UNK 0.0621
52 H22 9.0322 -1.5987 -1.7137 H 1 UNK 0.0621
53 H23 7.1338 -1.4807 -1.3629 H 1 UNK 0.0621
54 H24 13.2062 -0.3810 0.4473 H 1 UNK 0.0618
55 H25 6.5722 -4.0333 2.7278 H 1 UNK 0.0618
56 H26 11.1470 -2.1110 -2.7882 H 1 UNK 0.0618
57 H27 5.7544 -3.4774 -1.3615 H 1 UNK 0.0618
58 H28 13.2371 -1.5017 -1.7086 H 1 UNK 0.0618
59 H29 5.4679 -4.7532 0.6871 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 13 1
2 16 1 1
3 16 2 2
4 17 3 1
5 5 4 1
6 6 4 1
7 4 9 1
8 4 10 1
9 5 7 1
10 11 5 1
11 6 8 1
12 12 6 1
13 8 7 1
14 9 15 1
15 10 14 1
16 13 11 1
17 13 12 1
18 14 15 1
19 16 17 1
20 17 18 1
21 17 19 1
22 18 20 ar
23 18 22 ar
24 19 21 ar
25 19 23 ar
26 20 24 ar
27 21 25 ar
28 22 26 ar
29 23 27 ar
30 24 28 ar
31 25 29 ar
32 26 28 ar
33 27 29 ar
34 3 30 1
35 5 31 1
36 6 32 1
37 7 33 1
38 7 34 1
39 8 35 1
40 8 36 1
41 9 37 1
42 9 38 1
43 10 39 1
44 10 40 1
45 11 41 1
46 11 42 1
47 12 43 1
48 12 44 1
49 13 45 1
50 14 46 1
51 14 47 1
52 15 48 1
53 15 49 1
54 20 50 1
55 21 51 1
56 22 52 1
57 23 53 1
58 24 54 1
59 25 55 1
60 26 56 1
61 27 57 1
62 28 58 1
63 29 59 1
@<TRIPOS>MOLECULE
FDBD00098
58 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.1132 2.3381 -0.3089 O.3 1 UNK -0.4948
2 O1 -7.7611 -2.2552 -0.4420 O.co2 1 UNK -0.5446
3 O2 -8.2753 -0.2520 0.5010 O.co2 1 UNK -0.5446
4 C 3.3032 -0.3789 0.0393 C.3 1 UNK -0.0000
5 C1 3.5598 -2.9146 0.3124 C.3 1 UNK -0.0397
6 C2 5.1468 -1.6621 -1.1790 C.3 1 UNK -0.0397
7 C3 5.2734 -1.3799 1.3221 C.3 1 UNK -0.0397
8 C4 2.5680 -1.7418 0.2303 C.3 1 UNK -0.0404
9 C5 4.1487 -0.4938 -1.2640 C.3 1 UNK -0.0404
10 C6 4.2757 -0.2107 1.2444 C.3 1 UNK -0.0404
11 C7 4.3777 -2.9763 -0.9854 C.3 1 UNK -0.0473
12 C8 4.5036 -2.6954 1.5029 C.3 1 UNK -0.0473
13 C9 6.0857 -1.4408 0.0182 C.3 1 UNK -0.0473
14 C10 2.3355 0.7528 -0.0397 C.ar 1 UNK 0.0010
15 C11 2.7822 2.0641 -0.2106 C.ar 1 UNK 0.1238
16 C12 0.9677 0.4919 0.0589 C.ar 1 UNK -0.0468
17 C13 0.0494 1.5394 -0.0132 C.ar 1 UNK -0.0174
18 C14 1.8639 3.1116 -0.2826 C.ar 1 UNK -0.0191
19 C15 0.4974 2.8492 -0.1839 C.ar 1 UNK -0.0506
20 C16 -1.3680 1.2678 0.0898 C.ar 1 UNK -0.0173
21 C17 4.4823 3.7047 -0.4821 C.3 1 UNK 0.0788
22 C18 -1.8796 0.0487 -0.3561 C.ar 1 UNK -0.0463
23 C19 -2.2210 2.2242 0.6328 C.ar 1 UNK -0.0534
24 C20 -3.2532 -0.2289 -0.2637 C.ar 1 UNK -0.0173
25 C21 -3.5883 1.9654 0.7322 C.ar 1 UNK -0.0534
26 C22 -4.1203 0.7438 0.2885 C.ar 1 UNK -0.0172
27 C23 -3.7853 -1.4504 -0.7074 C.ar 1 UNK -0.0534
28 C24 -5.4940 0.4663 0.3809 C.ar 1 UNK -0.0452
29 C25 -5.1526 -1.7093 -0.6079 C.ar 1 UNK -0.0523
30 C26 -6.0053 -0.7530 -0.0648 C.ar 1 UNK -0.0021
31 C27 -7.4304 -1.0251 0.0379 C.2 1 UNK 0.0717
32 H 3.0261 -3.8328 0.4431 H 1 UNK 0.0301
33 H1 5.7193 -1.7119 -2.0816 H 1 UNK 0.0301
34 H2 5.9336 -1.2344 2.1515 H 1 UNK 0.0301
35 H3 1.9105 -1.9007 -0.5988 H 1 UNK 0.0276
36 H4 2.0217 -1.7010 1.1494 H 1 UNK 0.0276
37 H5 4.6899 0.4176 -1.4104 H 1 UNK 0.0276
38 H6 3.4849 -0.6744 -2.0836 H 1 UNK 0.0276
39 H7 3.7067 -0.1767 2.1499 H 1 UNK 0.0276
40 H8 4.8269 0.6966 1.1108 H 1 UNK 0.0276
41 H9 3.7179 -3.1270 -1.8142 H 1 UNK 0.0271
42 H10 5.0734 -3.7871 -0.9260 H 1 UNK 0.0271
43 H11 5.1975 -3.5079 1.5601 H 1 UNK 0.0271
44 H12 3.9292 -2.6471 2.4043 H 1 UNK 0.0271
45 H13 6.6149 -0.5201 -0.1125 H 1 UNK 0.0271
46 H14 6.7788 -2.2540 0.0749 H 1 UNK 0.0271
47 H15 0.6356 -0.4770 0.1853 H 1 UNK 0.0628
48 H16 2.1954 4.0807 -0.4089 H 1 UNK 0.0654
49 H17 -0.1820 3.6242 -0.2372 H 1 UNK 0.0625
50 H18 5.5477 3.7812 -0.5446 H 1 UNK 0.0660
51 H19 4.1319 4.2772 0.3512 H 1 UNK 0.0660
52 H20 4.0442 4.0811 -1.3828 H 1 UNK 0.0660
53 H21 -1.2420 -0.6563 -0.7580 H 1 UNK 0.0630
54 H22 -1.8417 3.1257 0.9622 H 1 UNK 0.0624
55 H23 -4.2152 2.6789 1.1359 H 1 UNK 0.0624
56 H24 -3.1585 -2.1639 -1.1112 H 1 UNK 0.0624
57 H25 -6.1316 1.1714 0.7825 H 1 UNK 0.0630
58 H26 -5.5320 -2.6107 -0.9373 H 1 UNK 0.0624
@<TRIPOS>BOND
1 1 15 1
2 1 21 1
3 2 31 ar
4 3 31 ar
5 4 8 1
6 4 9 1
7 4 10 1
8 4 14 1
9 5 8 1
10 5 11 1
11 5 12 1
12 6 9 1
13 6 11 1
14 6 13 1
15 7 10 1
16 7 12 1
17 7 13 1
18 14 15 ar
19 14 16 ar
20 15 18 ar
21 16 17 ar
22 17 19 ar
23 17 20 1
24 18 19 ar
25 20 22 ar
26 20 23 ar
27 22 24 ar
28 23 25 ar
29 24 26 ar
30 24 27 ar
31 25 26 ar
32 26 28 ar
33 27 29 ar
34 28 30 ar
35 29 30 ar
36 30 31 1
37 5 32 1
38 6 33 1
39 7 34 1
40 8 35 1
41 8 36 1
42 9 37 1
43 9 38 1
44 10 39 1
45 10 40 1
46 11 41 1
47 11 42 1
48 12 43 1
49 12 44 1
50 13 45 1
51 13 46 1
52 16 47 1
53 18 48 1
54 19 49 1
55 21 50 1
56 21 51 1
57 21 52 1
58 22 53 1
59 23 54 1
60 25 55 1
61 27 56 1
62 28 57 1
63 29 58 1
@<TRIPOS>MOLECULE
FDBD00099
37 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.4999 0.6269 1.9851 O.3 1 UNK -0.3855
2 O1 -0.7112 -2.5355 0.2463 O.3 1 UNK -0.4947
3 O2 -3.8818 1.9223 -0.4409 O.3 1 UNK -0.4951
4 O3 3.5067 -0.7490 -0.9943 O.2 1 UNK -0.2699
5 N 2.6092 1.0875 0.1083 N.am 1 UNK -0.3081
6 N1 6.0350 0.2337 -0.5674 N.4 1 UNK 0.2251
7 C 0.4700 0.0278 0.6895 C.3 1 UNK 0.0991
8 C1 -0.9730 -0.1533 0.2791 C.ar 1 UNK 0.0274
9 C2 1.2354 0.9042 -0.3022 C.3 1 UNK 0.0421
10 C3 -1.4842 -1.4258 0.0803 C.ar 1 UNK 0.1260
11 C4 -1.7612 0.9741 0.1084 C.ar 1 UNK -0.0108
12 C5 -3.0952 0.8246 -0.2711 C.ar 1 UNK 0.1207
13 C6 -2.8181 -1.5752 -0.2991 C.ar 1 UNK -0.0161
14 C7 -3.6237 -0.4501 -0.4749 C.ar 1 UNK -0.0165
15 C8 3.6377 0.2390 -0.2751 C.2 1 UNK 0.2582
16 C9 4.9651 0.6523 0.3268 C.3 1 UNK 0.0425
17 C10 -1.3076 -3.7971 0.0244 C.3 1 UNK 0.0788
18 C11 -3.3029 3.1935 -0.2232 C.3 1 UNK 0.0788
19 H 0.0134 0.0680 2.6111 H 1 UNK 0.2103
20 H1 2.8258 1.8525 0.6889 H 1 UNK 0.1490
21 H2 6.9348 0.5069 -0.1722 H 1 UNK 0.1999
22 H3 5.9130 0.6806 -1.4761 H 1 UNK 0.1999
23 H4 6.0068 -0.7796 -0.6803 H 1 UNK 0.1999
24 H5 0.9457 -0.9305 0.7035 H 1 UNK 0.0660
25 H6 1.2189 0.4371 -1.2647 H 1 UNK 0.0491
26 H7 0.7634 1.8638 -0.3382 H 1 UNK 0.0491
27 H8 -1.3650 1.9148 0.2606 H 1 UNK 0.0659
28 H9 -3.2091 -2.5183 -0.4498 H 1 UNK 0.0655
29 H10 -4.6106 -0.5608 -0.7557 H 1 UNK 0.0655
30 H11 4.9908 1.7154 0.4458 H 1 UNK 0.0911
31 H12 5.0898 0.1916 1.2844 H 1 UNK 0.0911
32 H13 -0.5844 -4.5678 0.1915 H 1 UNK 0.0660
33 H14 -1.6609 -3.8522 -0.9841 H 1 UNK 0.0660
34 H15 -2.1291 -3.9267 0.6977 H 1 UNK 0.0660
35 H16 -4.0367 3.9534 -0.3934 H 1 UNK 0.0660
36 H17 -2.4831 3.3321 -0.8967 H 1 UNK 0.0660
37 H18 -2.9508 3.2571 0.7852 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 7 1
2 2 10 1
3 2 17 1
4 3 12 1
5 3 18 1
6 4 15 2
7 5 9 1
8 5 15 am
9 6 16 1
10 7 8 1
11 7 9 1
12 8 10 ar
13 8 11 ar
14 10 13 ar
15 11 12 ar
16 12 14 ar
17 13 14 ar
18 15 16 1
19 1 19 1
20 5 20 1
21 6 21 1
22 6 22 1
23 6 23 1
24 7 24 1
25 9 25 1
26 9 26 1
27 11 27 1
28 13 28 1
29 14 29 1
30 16 30 1
31 16 31 1
32 17 32 1
33 17 33 1
34 17 34 1
35 18 35 1
36 18 36 1
37 18 37 1
@<TRIPOS>MOLECULE
FDBD00100
94 97 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 8.2237 4.0905 0.9881 S.O2 1 UNK -0.0255
2 O -1.0220 0.5267 -1.6215 O.3 1 UNK -0.3889
3 O1 1.6773 1.3861 -1.6585 O.3 1 UNK -0.3874
4 O2 3.5329 -0.2075 0.8906 O.2 1 UNK -0.2738
5 O3 7.3741 5.1891 1.4038 O.2 1 UNK -0.1738
6 O4 9.2810 3.6427 1.8732 O.2 1 UNK -0.1738
7 O5 7.2836 0.2571 -1.8513 O.2 1 UNK -0.2754
8 N 2.8818 -1.1031 -1.0918 N.am 1 UNK -0.3084
9 N1 6.1013 -0.0064 0.0644 N.am 1 UNK -0.3034
10 N2 7.9149 -2.4058 0.9680 N.ar 1 UNK -0.3481
11 N3 9.2247 -2.8244 -0.6835 N.ar 1 UNK -0.2440
12 C -0.6054 2.3003 -0.0164 C.3 1 UNK -0.0125
13 C1 -0.3820 2.4793 1.4963 C.3 1 UNK -0.0475
14 C2 -1.8127 2.3616 0.9363 C.3 1 UNK -0.0475
15 C3 -0.3388 0.8339 -0.4030 C.3 1 UNK 0.0856
16 C4 1.1764 0.6039 -0.5703 C.3 1 UNK 0.0995
17 C5 1.4687 -0.8894 -0.8229 C.3 1 UNK 0.0518
18 C6 1.1091 -3.2403 0.0418 C.3 1 UNK -0.0393
19 C7 0.9901 -1.7404 0.3717 C.3 1 UNK -0.0292
20 C8 0.2799 -4.0562 1.0531 C.3 1 UNK -0.0502
21 C9 2.5843 -3.6846 0.1129 C.3 1 UNK -0.0502
22 C10 0.3800 -5.5568 0.7128 C.3 1 UNK -0.0528
23 C11 2.6921 -5.1830 -0.2319 C.3 1 UNK -0.0528
24 C12 1.8538 -6.0083 0.7655 C.3 1 UNK -0.0530
25 C13 3.8017 -0.7335 -0.1780 C.2 1 UNK 0.2340
26 C14 5.2322 -0.9949 -0.5470 C.3 1 UNK 0.1047
27 C15 5.6341 -2.4261 -0.1389 C.3 1 UNK 0.0160
28 C16 7.9810 1.5228 0.0042 C.3 1 UNK 0.0588
29 C17 7.1624 2.6881 0.5882 C.3 1 UNK 0.0777
30 C18 8.9550 4.5187 -0.6056 C.3 1 UNK 0.0795
31 C19 7.0876 0.5318 -0.6782 C.2 1 UNK 0.2186
32 C20 8.7875 0.8184 1.1091 C.3 1 UNK -0.0151
33 C21 7.1537 -2.5552 -0.1289 C.ar 1 UNK 0.0375
34 C22 9.8941 3.4024 -1.1007 C.3 1 UNK -0.0405
35 C23 9.7728 5.8138 -0.4471 C.3 1 UNK -0.0405
36 C24 7.8398 4.7484 -1.6425 C.3 1 UNK -0.0405
37 C25 10.2357 0.7118 0.6485 C.ar 1 UNK -0.0466
38 C26 7.9852 -2.8326 -1.2121 C.ar 1 UNK 0.0485
39 C27 10.5539 -0.0182 -0.5001 C.ar 1 UNK -0.0586
40 C28 11.2445 1.3500 1.3741 C.ar 1 UNK -0.0586
41 C29 9.2096 -2.5703 0.6408 C.ar 1 UNK 0.0935
42 C30 11.8797 -0.0954 -0.9332 C.ar 1 UNK -0.0615
43 C31 12.5698 1.2770 0.9380 C.ar 1 UNK -0.0615
44 C32 12.8866 0.5568 -0.2168 C.ar 1 UNK -0.0617
45 H -1.9735 0.6748 -1.5049 H 1 UNK 0.2099
46 H1 1.4912 2.3240 -1.4951 H 1 UNK 0.2100
47 H2 3.1660 -1.5166 -1.9389 H 1 UNK 0.1491
48 H3 5.9726 0.2650 1.0020 H 1 UNK 0.1495
49 H4 7.5776 -2.2068 1.8713 H 1 UNK 0.1665
50 H5 -0.3004 2.8212 -0.8999 H 1 UNK 0.0326
51 H6 -0.0323 3.4155 1.8785 H 1 UNK 0.0269
52 H7 0.1829 1.9632 2.2443 H 1 UNK 0.0269
53 H8 -2.3905 1.4810 1.1252 H 1 UNK 0.0269
54 H9 -2.7000 2.9565 0.9961 H 1 UNK 0.0269
55 H10 -0.7015 0.1912 0.3718 H 1 UNK 0.0622
56 H11 1.6666 0.9049 0.3319 H 1 UNK 0.0638
57 H12 0.9250 -1.2000 -1.6905 H 1 UNK 0.0525
58 H13 0.7403 -3.4092 -0.9483 H 1 UNK 0.0301
59 H14 -0.0319 -1.5060 0.5850 H 1 UNK 0.0287
60 H15 1.6018 -1.5216 1.2219 H 1 UNK 0.0287
61 H16 -0.7436 -3.7478 1.0055 H 1 UNK 0.0268
62 H17 0.6587 -3.8895 2.0398 H 1 UNK 0.0268
63 H18 2.9584 -3.5192 1.1016 H 1 UNK 0.0268
64 H19 3.1598 -3.1171 -0.5883 H 1 UNK 0.0268
65 H20 -0.0078 -5.7246 -0.2702 H 1 UNK 0.0265
66 H21 -0.1869 -6.1188 1.4253 H 1 UNK 0.0265
67 H22 3.7159 -5.4884 -0.1739 H 1 UNK 0.0265
68 H23 2.3239 -5.3455 -1.2233 H 1 UNK 0.0265
69 H24 1.9165 -7.0451 0.5088 H 1 UNK 0.0265
70 H25 2.2333 -5.8567 1.7544 H 1 UNK 0.0265
71 H26 5.3392 -0.9117 -1.6084 H 1 UNK 0.0598
72 H27 5.2233 -3.1233 -0.8390 H 1 UNK 0.0351
73 H28 5.2564 -2.6324 0.8407 H 1 UNK 0.0351
74 H29 8.6590 1.9293 -0.7169 H 1 UNK 0.0413
75 H30 6.4317 2.9964 -0.1301 H 1 UNK 0.0507
76 H31 6.6881 2.3535 1.4871 H 1 UNK 0.0507
77 H32 8.3892 -0.1598 1.2804 H 1 UNK 0.0321
78 H33 8.7301 1.3760 2.0205 H 1 UNK 0.0321
79 H34 10.6690 3.2426 -0.3804 H 1 UNK 0.0251
80 H35 10.3293 3.6906 -2.0348 H 1 UNK 0.0251
81 H36 9.3363 2.4986 -1.2308 H 1 UNK 0.0251
82 H37 10.5494 5.6594 0.2726 H 1 UNK 0.0251
83 H38 9.1307 6.6028 -0.1153 H 1 UNK 0.0251
84 H39 10.2066 6.0791 -1.3885 H 1 UNK 0.0251
85 H40 7.2683 3.8510 -1.7564 H 1 UNK 0.0251
86 H41 8.2761 5.0151 -2.5824 H 1 UNK 0.0251
87 H42 7.2001 5.5387 -1.3092 H 1 UNK 0.0251
88 H43 7.7143 -3.0046 -2.1929 H 1 UNK 0.0848
89 H44 9.8096 -0.5001 -1.0281 H 1 UNK 0.0620
90 H45 11.0110 1.8749 2.2314 H 1 UNK 0.0620
91 H46 10.0233 -2.5137 1.2730 H 1 UNK 0.1027
92 H47 12.1153 -0.6337 -1.7816 H 1 UNK 0.0618
93 H48 13.3147 1.7549 1.4687 H 1 UNK 0.0618
94 H49 13.8651 0.5066 -0.5408 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 5 2
2 1 6 2
3 29 1 1
4 1 30 1
5 25 4 2
6 31 7 2
7 25 8 am
8 31 9 am
9 33 10 ar
10 10 41 ar
11 11 38 ar
12 41 11 ar
13 12 13 1
14 12 14 1
15 14 13 1
16 15 2 1
17 15 12 1
18 16 15 1
19 16 3 1
20 17 16 1
21 8 17 1
22 17 19 1
23 19 18 1
24 18 20 1
25 18 21 1
26 20 22 1
27 21 23 1
28 22 24 1
29 23 24 1
30 9 26 1
31 26 25 1
32 26 27 1
33 27 33 1
34 28 29 1
35 28 31 1
36 28 32 1
37 30 34 1
38 30 35 1
39 30 36 1
40 32 37 1
41 33 38 ar
42 37 39 ar
43 37 40 ar
44 39 42 ar
45 40 43 ar
46 42 44 ar
47 43 44 ar
48 2 45 1
49 3 46 1
50 8 47 1
51 9 48 1
52 10 49 1
53 12 50 1
54 13 51 1
55 13 52 1
56 14 53 1
57 14 54 1
58 15 55 1
59 16 56 1
60 17 57 1
61 18 58 1
62 19 59 1
63 19 60 1
64 20 61 1
65 20 62 1
66 21 63 1
67 21 64 1
68 22 65 1
69 22 66 1
70 23 67 1
71 23 68 1
72 24 69 1
73 24 70 1
74 26 71 1
75 27 72 1
76 27 73 1
77 28 74 1
78 29 75 1
79 29 76 1
80 32 77 1
81 32 78 1
82 34 79 1
83 34 80 1
84 34 81 1
85 35 82 1
86 35 83 1
87 35 84 1
88 36 85 1
89 36 86 1
90 36 87 1
91 38 88 1
92 39 89 1
93 40 90 1
94 41 91 1
95 42 92 1
96 43 93 1
97 44 94 1
@<TRIPOS>MOLECULE
FDBD00101
42 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.0359 0.7797 -0.7482 S.O 1 UNK 0.1408
2 F 8.1347 0.7798 0.5489 F 1 UNK -0.1663
3 F1 7.0933 1.1203 -1.3296 F 1 UNK -0.1663
4 O -3.8698 -1.5346 -0.5029 O.3 1 UNK -0.4898
5 O1 6.3821 -0.5255 0.0526 O.3 1 UNK -0.4341
6 O2 -1.0568 2.2926 -0.6538 O.2 1 UNK -0.2447
7 O3 -6.5509 -0.7993 -0.5289 O.3 1 UNK -0.4913
8 N 1.7578 0.8453 -0.7953 N.4 1 UNK -0.2290
9 N1 0.8855 -0.8884 0.2883 N.4 1 UNK -0.2291
10 N2 -3.7116 1.6651 1.2453 N.3 1 UNK -0.2551
11 C 2.8296 0.1189 -0.3436 C.3 1 UNK 0.1770
12 C1 0.6196 0.2036 -0.3930 C.3 1 UNK 0.3479
13 C2 2.2591 -0.9579 0.3296 C.3 1 UNK 0.1738
14 C3 -1.9184 0.1430 0.7059 C.3 1 UNK 0.0808
15 C4 -3.3776 0.4935 0.6667 C.3 1 UNK 0.0991
16 C5 4.2074 0.3056 -0.4624 C.3 1 UNK 0.0309
17 C6 3.0976 -1.9148 0.9258 C.3 1 UNK -0.0075
18 C7 -4.2740 -0.3671 0.0625 C.3 1 UNK 0.1837
19 C8 5.0269 -0.6565 0.1368 C.3 1 UNK 0.1311
20 C9 4.4840 -1.7477 0.8190 C.3 1 UNK -0.0155
21 C10 -5.6146 0.0019 0.0507 C.3 1 UNK 0.1647
22 C11 -6.0048 1.2015 0.6356 C.3 1 UNK 0.0018
23 C12 -5.0235 1.9903 1.2144 C.3 1 UNK 0.0316
24 C13 -4.4094 -2.7410 0.0021 C.3 1 UNK 0.0790
25 C14 6.9050 0.7936 -0.0274 C.3 1 UNK 0.3893
26 C15 -6.8354 -0.6020 -1.8992 C.3 1 UNK 0.0790
27 H 1.8003 1.6797 -1.3161 H 1 UNK 0.3120
28 H1 0.2416 -1.5197 0.6834 H 1 UNK 0.3120
29 H2 -1.4838 0.5653 1.5878 H 1 UNK 0.0472
30 H3 -1.8313 -0.9234 0.7087 H 1 UNK 0.0472
31 H4 4.6024 1.1141 -0.9677 H 1 UNK 0.0698
32 H5 2.7008 -2.7225 1.4310 H 1 UNK 0.0662
33 H6 5.1141 -2.4415 1.2510 H 1 UNK 0.0655
34 H7 -6.9941 1.4952 0.6386 H 1 UNK 0.0670
35 H8 -5.3119 2.8810 1.6487 H 1 UNK 0.0831
36 H9 -4.0000 -3.5687 -0.5385 H 1 UNK 0.0660
37 H10 -5.4732 -2.7314 -0.1123 H 1 UNK 0.0660
38 H11 -4.1631 -2.8354 1.0391 H 1 UNK 0.0660
39 H12 6.2371 1.4822 0.4465 H 1 UNK 0.1520
40 H13 -7.5847 -1.2989 -2.2119 H 1 UNK 0.0660
41 H14 -5.9455 -0.7535 -2.4736 H 1 UNK 0.0660
42 H15 -7.1914 0.3958 -2.0495 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 6 2
2 1 12 1
3 1 14 1
4 2 25 1
5 3 25 1
6 4 18 1
7 4 24 1
8 5 19 1
9 5 25 1
10 7 21 1
11 7 26 1
12 8 11 1
13 8 12 1
14 9 12 1
15 9 13 1
16 10 15 1
17 10 23 1
18 11 13 1
19 11 16 1
20 13 17 1
21 14 15 1
22 15 18 1
23 16 19 1
24 17 20 1
25 18 21 1
26 19 20 1
27 21 22 1
28 22 23 1
29 8 27 1
30 9 28 1
31 14 29 1
32 14 30 1
33 16 31 1
34 17 32 1
35 20 33 1
36 22 34 1
37 23 35 1
38 24 36 1
39 24 37 1
40 24 38 1
41 25 39 1
42 26 40 1
43 26 41 1
44 26 42 1
@<TRIPOS>MOLECULE
FDBD00102
44 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.4943 -1.6191 1.4458 S.O2 1 UNK 0.0788
2 O 2.7815 -2.2857 1.4048 O.2 1 UNK -0.1498
3 O1 0.6048 -1.8065 2.5756 O.2 1 UNK -0.1498
4 O2 3.5836 -0.0402 -0.2240 O.2 1 UNK -0.2512
5 N 2.6748 2.0129 0.3265 N.am 1 UNK -0.2959
6 N1 -1.3985 -0.8808 0.7474 N.pl3 1 UNK -0.3129
7 N2 1.7138 0.0541 1.1724 N.am 1 UNK -0.1692
8 N3 0.5960 -3.2649 -2.0871 N.ar 1 UNK -0.2612
9 C 3.6020 2.8250 -0.4258 C.3 1 UNK 0.0190
10 C1 0.5888 -2.0819 0.0001 C.ar 1 UNK 0.1476
11 C2 -0.7159 -1.6807 -0.1942 C.ar 1 UNK 0.0612
12 C3 -2.4227 0.0766 0.6199 C.ar 1 UNK 0.0316
13 C4 3.7986 4.1748 0.2584 C.3 1 UNK -0.0468
14 C5 3.0824 3.0026 -1.8489 C.3 1 UNK -0.0468
15 C6 2.7437 0.6335 0.3651 C.2 1 UNK 0.3191
16 C7 1.2057 -2.8609 -0.9500 C.ar 1 UNK 0.0560
17 C8 -1.3767 -2.0763 -1.3519 C.ar 1 UNK -0.0205
18 C9 -2.5303 0.8366 -0.5465 C.ar 1 UNK -0.0376
19 C10 -3.5456 1.7849 -0.6723 C.ar 1 UNK -0.0487
20 C11 -3.3344 0.2688 1.6599 C.ar 1 UNK -0.0405
21 C12 -0.6827 -2.8608 -2.2588 C.ar 1 UNK 0.0294
22 C13 -4.4552 1.9750 0.3680 C.ar 1 UNK -0.0587
23 C14 -4.3497 1.2170 1.5340 C.ar 1 UNK -0.0598
24 C15 -3.6584 2.5959 -1.9184 C.3 1 UNK -0.0397
25 H 1.9614 2.4623 0.8348 H 1 UNK 0.1505
26 H1 -1.0998 -1.0196 1.6752 H 1 UNK 0.1522
27 H2 1.0796 0.6697 1.6060 H 1 UNK 0.1781
28 H3 4.5531 2.3365 -0.4663 H 1 UNK 0.0493
29 H4 2.8607 4.6870 0.3129 H 1 UNK 0.0247
30 H5 4.4936 4.7622 -0.3046 H 1 UNK 0.0247
31 H6 4.1793 4.0217 1.2466 H 1 UNK 0.0247
32 H7 2.1305 3.4906 -1.8227 H 1 UNK 0.0247
33 H8 2.9792 2.0441 -2.3131 H 1 UNK 0.0247
34 H9 3.7730 3.5977 -2.4091 H 1 UNK 0.0247
35 H10 2.1824 -3.1516 -0.7872 H 1 UNK 0.0850
36 H11 -2.3534 -1.7944 -1.5300 H 1 UNK 0.0652
37 H12 -1.8577 0.6966 -1.3166 H 1 UNK 0.0639
38 H13 -3.2569 -0.2915 2.5231 H 1 UNK 0.0636
39 H14 -1.1721 -3.1549 -3.1185 H 1 UNK 0.0830
40 H15 -5.2063 2.6766 0.2749 H 1 UNK 0.0620
41 H16 -5.0228 1.3576 2.3036 H 1 UNK 0.0618
42 H17 -2.8818 2.3145 -2.5986 H 1 UNK 0.0278
43 H18 -3.5631 3.6342 -1.6781 H 1 UNK 0.0278
44 H19 -4.6112 2.4210 -2.3728 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 7 1
4 1 10 1
5 4 15 2
6 5 9 1
7 5 15 am
8 6 11 1
9 6 12 1
10 7 15 am
11 8 16 ar
12 8 21 ar
13 9 13 1
14 9 14 1
15 10 11 ar
16 10 16 ar
17 11 17 ar
18 12 18 ar
19 12 20 ar
20 17 21 ar
21 18 19 ar
22 19 22 ar
23 19 24 1
24 20 23 ar
25 22 23 ar
26 5 25 1
27 6 26 1
28 7 27 1
29 9 28 1
30 13 29 1
31 13 30 1
32 13 31 1
33 14 32 1
34 14 33 1
35 14 34 1
36 16 35 1
37 17 36 1
38 18 37 1
39 20 38 1
40 21 39 1
41 22 40 1
42 23 41 1
43 24 42 1
44 24 43 1
45 24 44 1
@<TRIPOS>MOLECULE
FDBD00103
46 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -2.0573 5.0073 -0.1688 F 1 UNK -0.2055
2 O -0.1141 -0.6063 1.6317 O.3 1 UNK -0.3595
3 N -4.5890 -2.2435 -0.2846 N.4 1 UNK 0.2309
4 N1 6.6873 -1.0534 -0.4823 N.1 1 UNK -0.1909
5 C -0.0688 -0.2352 0.2173 C.3 1 UNK 0.1202
6 C1 -0.9383 -1.2115 -0.5664 C.3 1 UNK -0.0105
7 C2 1.3868 -0.3360 -0.1353 C.ar 1 UNK -0.0060
8 C3 2.0974 -0.8278 0.9510 C.ar 1 UNK -0.0144
9 C4 -2.3643 -1.2495 -0.0198 C.3 1 UNK -0.0093
10 C5 -0.5969 1.1570 0.1146 C.ar 1 UNK -0.0113
11 C6 1.1732 -1.0954 2.0762 C.3 1 UNK 0.0747
12 C7 -3.2381 -2.2038 -0.8320 C.3 1 UNK -0.0323
13 C8 2.0297 -0.0271 -1.3250 C.ar 1 UNK -0.0540
14 C9 3.4662 -1.0245 0.8880 C.ar 1 UNK -0.0386
15 C10 -1.1367 1.6098 -1.0883 C.ar 1 UNK -0.0528
16 C11 -0.5499 2.0026 1.2223 C.ar 1 UNK -0.0528
17 C12 3.4110 -0.2160 -1.4028 C.ar 1 UNK -0.0440
18 C13 4.1254 -0.7114 -0.3019 C.ar 1 UNK 0.0521
19 C14 -1.6303 2.9110 -1.1840 C.ar 1 UNK -0.0261
20 C15 -1.0436 3.3037 1.1267 C.ar 1 UNK -0.0261
21 C16 -1.5839 3.7579 -0.0766 C.ar 1 UNK 0.1234
22 C17 -4.5656 -2.6712 1.1153 C.3 1 UNK -0.0433
23 C18 -5.4390 -3.1365 -1.0740 C.3 1 UNK -0.0433
24 C19 5.5387 -0.9001 -0.4013 C.1 1 UNK 0.0992
25 H -4.9784 -1.3018 -0.3294 H 1 UNK 0.2028
26 H1 -0.5124 -2.1906 -0.4966 H 1 UNK 0.0301
27 H2 -0.9764 -0.8861 -1.5850 H 1 UNK 0.0301
28 H3 -2.7832 -0.2660 -0.0670 H 1 UNK 0.0318
29 H4 -2.3318 -1.5957 0.9921 H 1 UNK 0.0318
30 H5 1.1258 -2.1444 2.2819 H 1 UNK 0.0610
31 H6 1.4929 -0.6189 2.9794 H 1 UNK 0.0610
32 H7 -3.2784 -1.8679 -1.8471 H 1 UNK 0.0814
33 H8 -2.8156 -3.1858 -0.7871 H 1 UNK 0.0814
34 H9 1.4996 0.3338 -2.1336 H 1 UNK 0.0622
35 H10 3.9859 -1.3931 1.6998 H 1 UNK 0.0634
36 H11 -1.1711 0.9829 -1.9073 H 1 UNK 0.0622
37 H12 -0.1501 1.6661 2.1122 H 1 UNK 0.0622
38 H13 3.9103 0.0106 -2.2771 H 1 UNK 0.0630
39 H14 -2.0298 3.2471 -2.0742 H 1 UNK 0.0646
40 H15 -1.0092 3.9302 1.9460 H 1 UNK 0.0646
41 H16 -4.1591 -3.6589 1.1797 H 1 UNK 0.0777
42 H17 -5.5619 -2.6694 1.5055 H 1 UNK 0.0777
43 H18 -3.9587 -1.9979 1.6838 H 1 UNK 0.0777
44 H19 -5.0435 -4.1301 -1.0373 H 1 UNK 0.0777
45 H20 -5.4640 -2.7999 -2.0894 H 1 UNK 0.0777
46 H21 -6.4307 -3.1323 -0.6723 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 21 1
2 2 5 1
3 2 11 1
4 3 12 1
5 3 22 1
6 3 23 1
7 4 24 3
8 5 6 1
9 5 7 1
10 5 10 1
11 6 9 1
12 7 8 ar
13 7 13 ar
14 8 11 1
15 8 14 ar
16 9 12 1
17 10 15 ar
18 10 16 ar
19 13 17 ar
20 14 18 ar
21 15 19 ar
22 16 20 ar
23 17 18 ar
24 18 24 1
25 19 21 ar
26 20 21 ar
27 3 25 1
28 6 26 1
29 6 27 1
30 9 28 1
31 9 29 1
32 11 30 1
33 11 31 1
34 12 32 1
35 12 33 1
36 13 34 1
37 14 35 1
38 15 36 1
39 16 37 1
40 17 38 1
41 19 39 1
42 20 40 1
43 22 41 1
44 22 42 1
45 22 43 1
46 23 44 1
47 23 45 1
48 23 46 1
@<TRIPOS>MOLECULE
FDBD00104
69 72 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.7970 0.5256 1.1669 S.O2 1 UNK -0.0282
2 O -4.5789 1.7466 1.2547 O.2 1 UNK -0.1741
3 O1 -3.4739 -0.2246 2.3680 O.2 1 UNK -0.1741
4 N 4.1956 -2.7262 0.8599 N.4 1 UNK 0.2352
5 N1 3.6408 2.7046 -1.2261 N.4 1 UNK 0.2296
6 C 3.7335 -1.5322 0.1386 C.3 1 UNK -0.0205
7 C1 4.5719 -1.5677 -1.1409 C.3 1 UNK -0.0048
8 C2 4.9442 -3.0331 -1.3376 C.3 1 UNK -0.0074
9 C3 4.3115 -3.7656 -0.1660 C.3 1 UNK -0.0317
10 C4 3.9414 -0.2381 0.9149 C.3 1 UNK -0.0016
11 C5 3.5447 0.9719 0.1260 C.3 1 UNK 0.0122
12 C6 3.2994 -3.1343 1.9350 C.3 1 UNK -0.0428
13 C7 2.2634 1.5614 0.1056 C.3 1 UNK 0.0101
14 C8 4.3754 1.6804 -0.6914 C.3 1 UNK -0.0299
15 C9 2.3474 2.6567 -0.7568 C.3 1 UNK -0.0193
16 C10 1.0314 1.2829 0.7300 C.3 1 UNK -0.0418
17 C11 -0.0683 2.1085 0.4692 C.3 1 UNK -0.0389
18 C12 1.2566 3.4905 -1.0270 C.3 1 UNK -0.0092
19 C13 -1.3767 1.8196 1.1277 C.3 1 UNK -0.0307
20 C14 0.0448 3.1947 -0.3962 C.3 1 UNK -0.0451
21 C15 -2.2836 0.8804 0.3293 C.3 1 UNK 0.0663
22 C16 -4.6534 -0.5571 0.0625 C.3 1 UNK 0.0769
23 C17 -4.4627 -1.9236 0.1729 C.3 1 UNK -0.0307
24 C18 -5.4989 -0.0183 -0.8918 C.3 1 UNK -0.0307
25 C19 -5.1387 -2.7778 -0.6984 C.3 1 UNK -0.0513
26 C20 -6.1750 -0.8726 -1.7629 C.3 1 UNK -0.0513
27 C21 -5.9949 -2.2524 -1.6660 C.3 1 UNK -0.0529
28 H 5.0807 -2.5420 1.3323 H 1 UNK 0.2033
29 H1 3.6339 2.6196 -2.2425 H 1 UNK 0.2016
30 H2 4.0611 3.5933 -0.9541 H 1 UNK 0.2016
31 H3 2.6778 -1.5468 -0.0350 H 1 UNK 0.0851
32 H4 5.4518 -0.9692 -1.0291 H 1 UNK 0.0322
33 H5 4.0357 -1.1763 -1.9801 H 1 UNK 0.0322
34 H6 6.0072 -3.1549 -1.3265 H 1 UNK 0.0319
35 H7 4.6003 -3.4104 -2.2780 H 1 UNK 0.0319
36 H8 3.3494 -4.1520 -0.4303 H 1 UNK 0.0814
37 H9 4.8832 -4.6103 0.1572 H 1 UNK 0.0814
38 H10 4.9763 -0.1553 1.1737 H 1 UNK 0.0324
39 H11 3.3210 -0.2772 1.7858 H 1 UNK 0.0324
40 H12 3.7753 0.1047 0.7089 H 1 UNK 0.0359
41 H13 2.3328 -3.3513 1.5306 H 1 UNK 0.0778
42 H14 3.2172 -2.3430 2.6505 H 1 UNK 0.0778
43 H15 3.6904 -4.0081 2.4130 H 1 UNK 0.0778
44 H16 1.8617 0.8416 0.7878 H 1 UNK 0.0360
45 H17 5.1963 2.0731 -0.1285 H 1 UNK 0.0817
46 H18 4.7729 1.0549 -1.4632 H 1 UNK 0.0817
47 H19 1.8170 3.4731 -1.2007 H 1 UNK 0.0853
48 H20 1.2020 1.3137 1.7859 H 1 UNK 0.0273
49 H21 0.7444 0.3386 0.3167 H 1 UNK 0.0273
50 H22 0.7757 2.4497 -0.0931 H 1 UNK 0.0301
51 H23 1.0840 3.4600 -2.0825 H 1 UNK 0.0320
52 H24 1.5407 4.4452 -0.6363 H 1 UNK 0.0320
53 H25 -1.8934 2.7458 1.2694 H 1 UNK 0.0283
54 H26 -1.1554 1.3248 2.0502 H 1 UNK 0.0283
55 H27 -0.2237 4.0628 0.1688 H 1 UNK 0.0270
56 H28 -0.5825 2.9092 -1.2147 H 1 UNK 0.0270
57 H29 -2.5110 1.3397 -0.6100 H 1 UNK 0.0500
58 H30 -1.7601 -0.0437 0.1995 H 1 UNK 0.0500
59 H31 -5.1653 -1.2086 -0.6146 H 1 UNK 0.0536
60 H32 -4.7489 -2.1999 1.1662 H 1 UNK 0.0284
61 H33 -3.4333 -2.0586 -0.0862 H 1 UNK 0.0284
62 H34 -4.9099 0.6407 -1.4949 H 1 UNK 0.0284
63 H35 -6.2817 0.4281 -0.3149 H 1 UNK 0.0284
64 H36 -5.7248 -3.4366 -0.0923 H 1 UNK 0.0266
65 H37 -4.3507 -3.2124 -1.2773 H 1 UNK 0.0266
66 H38 -5.8881 -0.5925 -2.7549 H 1 UNK 0.0266
67 H39 -7.2013 -0.7388 -1.4915 H 1 UNK 0.0266
68 H40 -6.9603 -2.6782 -1.4881 H 1 UNK 0.0265
69 H41 -5.5090 -2.5022 -2.5860 H 1 UNK 0.0265
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 21 1
4 1 22 1
5 4 6 1
6 4 9 1
7 4 12 1
8 5 14 1
9 5 15 1
10 6 7 1
11 6 10 1
12 7 8 1
13 8 9 1
14 10 11 1
15 11 13 1
16 11 14 1
17 13 15 1
18 13 16 1
19 15 18 1
20 16 17 1
21 17 19 1
22 17 20 1
23 18 20 1
24 19 21 1
25 22 23 1
26 22 24 1
27 23 25 1
28 24 26 1
29 25 27 1
30 26 27 1
31 4 28 1
32 5 29 1
33 5 30 1
34 6 31 1
35 7 32 1
36 7 33 1
37 8 34 1
38 8 35 1
39 9 36 1
40 9 37 1
41 10 38 1
42 10 39 1
43 11 40 1
44 12 41 1
45 12 42 1
46 12 43 1
47 13 44 1
48 14 45 1
49 14 46 1
50 15 47 1
51 16 48 1
52 16 49 1
53 17 50 1
54 18 51 1
55 18 52 1
56 19 53 1
57 19 54 1
58 20 55 1
59 20 56 1
60 21 57 1
61 21 58 1
62 22 59 1
63 23 60 1
64 23 61 1
65 24 62 1
66 24 63 1
67 25 64 1
68 25 65 1
69 26 66 1
70 26 67 1
71 27 68 1
72 27 69 1
@<TRIPOS>MOLECULE
FDBD00105
28 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 1.0733 0.8192 -0.7501 N.pl3 1 UNK -0.2718
2 N1 3.0418 0.7001 0.5062 N.pl3 1 UNK -0.2786
3 N2 2.1239 -1.2878 -0.3091 N.pl3 1 UNK -0.1169
4 C -0.0674 0.3976 -1.5317 C.3 1 UNK 0.0900
5 C1 -1.2736 0.1383 -0.6689 C.ar 1 UNK -0.0141
6 C2 -1.4822 -1.1319 -0.1503 C.ar 1 UNK -0.0556
7 C3 -2.1598 1.1732 -0.4045 C.ar 1 UNK -0.0556
8 C4 2.0648 0.0115 -0.2009 C.cat 1 UNK 0.3808
9 C5 -2.5999 -1.3721 0.6490 C.ar 1 UNK -0.0614
10 C6 -3.2773 0.9329 0.3948 C.ar 1 UNK -0.0614
11 C7 -3.4974 -0.3399 0.9216 C.ar 1 UNK -0.0617
12 C8 2.8197 1.9395 1.2151 C.3 1 UNK 0.0534
13 C9 3.2343 -1.9805 0.3287 C.3 1 UNK 0.0940
14 H 1.1584 1.7865 -0.5881 H 1 UNK 0.2582
15 H1 3.9486 0.3173 0.5258 H 1 UNK 0.2576
16 H2 0.1843 -0.5018 -2.0539 H 1 UNK 0.0706
17 H3 -0.3109 1.1846 -2.2146 H 1 UNK 0.0706
18 H4 -0.8156 -1.8928 -0.3544 H 1 UNK 0.0621
19 H5 -1.9932 2.1133 -0.7963 H 1 UNK 0.0621
20 H6 -2.7627 -2.3137 1.0387 H 1 UNK 0.0618
21 H7 -3.9413 1.6967 0.5965 H 1 UNK 0.0618
22 H8 -4.3242 -0.5177 1.5130 H 1 UNK 0.0618
23 H9 1.7966 2.2337 1.1072 H 1 UNK 0.0618
24 H10 3.4542 2.7003 0.8107 H 1 UNK 0.0618
25 H11 3.0438 1.8022 2.2523 H 1 UNK 0.0618
26 H12 3.1463 -3.0324 0.1536 H 1 UNK 0.0656
27 H13 3.2151 -1.7914 1.3817 H 1 UNK 0.0656
28 H14 4.1576 -1.6268 -0.0804 H 1 UNK 0.0656
@<TRIPOS>BOND
1 1 4 1
2 1 8 1
3 2 8 1
4 2 12 1
5 3 8 2
6 3 13 1
7 4 5 1
8 5 6 ar
9 5 7 ar
10 6 9 ar
11 7 10 ar
12 9 11 ar
13 10 11 ar
14 1 14 1
15 2 15 1
16 4 16 1
17 4 17 1
18 6 18 1
19 7 19 1
20 9 20 1
21 10 21 1
22 11 22 1
23 12 23 1
24 12 24 1
25 12 25 1
26 13 26 1
27 13 27 1
28 13 28 1
@<TRIPOS>MOLECULE
FDBD00106
63 67 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -1.4919 2.8370 -0.0982 F 1 UNK -0.2395
2 O -0.4618 -1.7666 -0.3616 O.3 1 UNK -0.3685
3 O1 3.5304 2.7033 0.2066 O.2 1 UNK -0.2960
4 O2 5.8572 1.7382 0.9252 O.co2 1 UNK -0.5489
5 O3 6.4486 -0.0925 -0.3112 O.co2 1 UNK -0.5489
6 N -2.3018 0.2264 -0.3360 N.4 1 UNK 0.2458
7 N1 -5.4691 -1.3038 0.7445 N.4 1 UNK 0.2333
8 N2 2.3781 -1.1918 -0.1415 N.4 1 UNK 0.2428
9 C -4.5880 0.3686 -0.9370 C.3 1 UNK 0.0471
10 C1 -4.3552 -0.9016 -0.1101 C.3 1 UNK 0.0260
11 C2 -3.1685 0.7134 -1.4124 C.3 1 UNK -0.0229
12 C3 -3.0288 -0.6205 0.6124 C.3 1 UNK 0.0130
13 C4 -5.2013 1.5031 -0.1061 C.3 1 UNK -0.0352
14 C5 2.0949 -2.6411 -0.2625 C.3 1 UNK -0.0201
15 C6 -6.4000 0.9965 0.6865 C.3 1 UNK -0.0119
16 C7 2.6185 -3.6064 0.7464 C.3 1 UNK -0.0046
17 C8 1.1484 -3.3140 0.6734 C.3 1 UNK -0.0046
18 C9 -6.0123 -0.2047 1.5447 C.3 1 UNK -0.0332
19 C10 -0.9604 0.5275 -0.2295 C.3 1 UNK 0.0432
20 C11 1.3688 -0.1870 -0.1335 C.3 1 UNK 0.0215
21 C12 0.0010 -0.4869 -0.2413 C.3 1 UNK 0.1461
22 C13 1.7394 1.1699 -0.0134 C.3 1 UNK 0.0665
23 C14 -0.5743 1.8594 -0.1100 C.3 1 UNK 0.1466
24 C15 3.7056 -0.8260 -0.0317 C.3 1 UNK -0.0163
25 C16 0.7751 2.1854 -0.0017 C.3 1 UNK -0.0015
26 C17 4.1633 0.4265 0.0865 C.3 1 UNK 0.0970
27 C18 3.1757 1.5356 0.1029 C.2 1 UNK 0.1555
28 C19 5.6086 0.6325 0.1919 C.2 1 UNK 0.0571
29 C20 -0.6002 -2.2802 -1.6832 C.3 1 UNK 0.0373
30 H -1.3132 0.4627 -0.2513 H 1 UNK 0.2041
31 H1 -5.1440 -2.0348 1.3772 H 1 UNK 0.2018
32 H2 -6.2170 -1.6295 0.1321 H 1 UNK 0.2018
33 H3 1.3679 -1.0625 -0.1983 H 1 UNK 0.2040
34 H4 -5.2872 0.2284 -1.7347 H 1 UNK 0.0410
35 H5 -4.2944 -1.7762 -0.7235 H 1 UNK 0.0909
36 H6 -2.9455 0.2167 -2.3335 H 1 UNK 0.0819
37 H7 -3.0414 1.7591 -1.6001 H 1 UNK 0.0819
38 H8 -3.1966 -0.1059 1.5354 H 1 UNK 0.0871
39 H9 -2.4962 -1.5115 0.8719 H 1 UNK 0.0871
40 H10 -5.5184 2.2875 -0.7611 H 1 UNK 0.0274
41 H11 -4.4640 1.8688 0.5776 H 1 UNK 0.0274
42 H12 2.1658 -2.5488 -1.3261 H 1 UNK 0.0851
43 H13 -7.1735 0.7069 0.0063 H 1 UNK 0.0317
44 H14 -6.7436 1.7806 1.3284 H 1 UNK 0.0317
45 H15 3.1941 -3.2538 1.5766 H 1 UNK 0.0322
46 H16 3.2178 -4.4920 0.7081 H 1 UNK 0.0322
47 H17 0.4719 -4.0580 0.3078 H 1 UNK 0.0322
48 H18 0.4063 -2.9822 1.3691 H 1 UNK 0.0322
49 H19 -5.2730 0.1031 2.2543 H 1 UNK 0.0814
50 H20 -6.8964 -0.5591 2.0323 H 1 UNK 0.0814
51 H21 -0.4160 -0.3935 -0.2423 H 1 UNK 0.0908
52 H22 1.4377 -1.2526 -0.2018 H 1 UNK 0.0886
53 H23 1.0681 -0.5392 -0.1834 H 1 UNK 0.0711
54 H24 0.8501 0.5817 -0.1027 H 1 UNK 0.0435
55 H25 -1.3837 1.1641 -0.1896 H 1 UNK 0.0710
56 H26 4.1794 -1.2179 -0.9074 H 1 UNK 0.0825
57 H27 3.9193 -1.1951 0.9496 H 1 UNK 0.0825
58 H28 1.0027 2.8382 -0.8184 H 1 UNK 0.0304
59 H29 0.8539 2.5911 0.9853 H 1 UNK 0.0304
60 H30 4.5625 1.4134 0.1941 H 1 UNK 0.0491
61 H31 -0.9683 -3.2839 -1.6391 H 1 UNK 0.0524
62 H32 0.3520 -2.2707 -2.1711 H 1 UNK 0.0524
63 H33 -1.2883 -1.6717 -2.2321 H 1 UNK 0.0524
@<TRIPOS>BOND
1 1 23 1
2 2 21 1
3 2 29 1
4 3 27 2
5 4 28 ar
6 5 28 ar
7 6 11 1
8 6 12 1
9 6 19 1
10 7 10 1
11 7 18 1
12 8 14 1
13 8 20 1
14 8 24 1
15 9 10 1
16 9 11 1
17 9 13 1
18 10 12 1
19 13 15 1
20 14 16 1
21 14 17 1
22 15 18 1
23 16 17 1
24 19 21 1
25 19 23 1
26 20 21 1
27 20 22 1
28 22 25 1
29 22 27 1
30 23 25 1
31 24 26 1
32 26 27 1
33 26 28 1
34 6 30 1
35 7 31 1
36 7 32 1
37 8 33 1
38 9 34 1
39 10 35 1
40 11 36 1
41 11 37 1
42 12 38 1
43 12 39 1
44 13 40 1
45 13 41 1
46 14 42 1
47 15 43 1
48 15 44 1
49 16 45 1
50 16 46 1
51 17 47 1
52 17 48 1
53 18 49 1
54 18 50 1
55 19 51 1
56 20 52 1
57 21 53 1
58 22 54 1
59 23 55 1
60 24 56 1
61 24 57 1
62 25 58 1
63 25 59 1
64 26 60 1
65 29 61 1
66 29 62 1
67 29 63 1
@<TRIPOS>MOLECULE
FDBD00107
59 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.2981 0.5146 1.9018 O.3 1 UNK -0.3730
2 O1 -0.6056 -0.5514 0.0813 O.3 1 UNK -0.4570
3 O2 -0.3139 0.1400 2.2604 O.2 1 UNK -0.2472
4 N -4.2761 -0.1695 -0.2597 N.4 1 UNK 0.2432
5 C 1.6582 1.3110 -0.2435 C.3 1 UNK 0.0026
6 C1 0.9626 2.5430 0.3513 C.3 1 UNK -0.0467
7 C2 3.1172 1.6260 -0.5997 C.3 1 UNK -0.0467
8 C3 1.5815 0.1296 0.7219 C.3 1 UNK 0.1901
9 C4 1.0722 3.7533 -0.5731 C.3 1 UNK -0.0527
10 C5 3.2232 2.8381 -1.5224 C.3 1 UNK -0.0527
11 C6 2.5232 4.0581 -0.9319 C.3 1 UNK -0.0530
12 C7 2.2006 -1.1809 0.2444 C.ar 1 UNK -0.0051
13 C8 -2.8421 0.0621 -0.5664 C.3 1 UNK 0.0047
14 C9 0.1231 -0.0799 1.1372 C.2 1 UNK 0.3442
15 C10 -4.6548 -1.6366 -0.5037 C.3 1 UNK -0.0331
16 C11 -4.5805 0.1648 1.2068 C.3 1 UNK -0.0331
17 C12 -1.9900 -0.7970 0.3469 C.3 1 UNK 0.1322
18 C13 -5.1711 0.7083 -1.1452 C.3 1 UNK -0.0412
19 C14 2.1272 -1.5371 -1.1023 C.ar 1 UNK -0.0553
20 C15 2.8404 -2.0225 1.1544 C.ar 1 UNK -0.0553
21 C16 -4.4373 -1.9714 -1.9631 C.3 1 UNK -0.0244
22 C17 -4.2888 1.6286 1.4551 C.3 1 UNK -0.0244
23 C18 2.6933 -2.7348 -1.5389 C.ar 1 UNK -0.0614
24 C19 3.4065 -3.2202 0.7177 C.ar 1 UNK -0.0614
25 C20 3.3329 -3.5763 -0.6290 C.ar 1 UNK -0.0617
26 H 3.2317 0.6578 1.6808 H 1 UNK 0.2113
27 H1 1.1465 1.0426 -1.1441 H 1 UNK 0.0337
28 H2 1.4195 2.7803 1.2893 H 1 UNK 0.0269
29 H3 -0.0745 2.3123 0.4780 H 1 UNK 0.0269
30 H4 3.5453 0.7774 -1.0911 H 1 UNK 0.0269
31 H5 3.6415 1.8489 0.3060 H 1 UNK 0.0269
32 H6 0.6501 4.6048 -0.0814 H 1 UNK 0.0265
33 H7 0.5439 3.5322 -1.4770 H 1 UNK 0.0265
34 H8 2.7706 2.5994 -2.4621 H 1 UNK 0.0265
35 H9 4.2594 3.0746 -1.6456 H 1 UNK 0.0265
36 H10 3.0430 4.3627 -0.0477 H 1 UNK 0.0265
37 H11 2.5303 4.8363 -1.6662 H 1 UNK 0.0265
38 H12 -2.6052 1.0938 -0.4104 H 1 UNK 0.0849
39 H13 -2.6472 -0.1959 -1.5864 H 1 UNK 0.0849
40 H14 -5.6837 -1.7871 -0.2517 H 1 UNK 0.0812
41 H15 -4.0449 -2.2709 0.1050 H 1 UNK 0.0812
42 H16 -3.9668 -0.4356 1.8454 H 1 UNK 0.0812
43 H17 -5.6106 -0.0364 1.4147 H 1 UNK 0.0812
44 H18 -2.2055 -0.5553 1.3667 H 1 UNK 0.0752
45 H19 -2.2085 -1.8294 0.1702 H 1 UNK 0.0752
46 H20 -4.9760 0.4922 -2.1748 H 1 UNK 0.0778
47 H21 -4.9627 1.7398 -0.9515 H 1 UNK 0.0778
48 H22 -6.1986 0.5049 -0.9266 H 1 UNK 0.0778
49 H23 1.6540 -0.9144 -1.7756 H 1 UNK 0.0621
50 H24 2.8949 -1.7590 2.1507 H 1 UNK 0.0621
51 H25 -5.0481 -1.3359 -2.5697 H 1 UNK 0.0281
52 H26 -4.7021 -2.9933 -2.1379 H 1 UNK 0.0281
53 H27 -3.4079 -1.8218 -2.2138 H 1 UNK 0.0281
54 H28 -3.2583 1.8273 1.2466 H 1 UNK 0.0281
55 H29 -4.4979 1.8656 2.4774 H 1 UNK 0.0281
56 H30 -4.9039 2.2281 0.8170 H 1 UNK 0.0281
57 H31 2.6389 -2.9983 -2.5352 H 1 UNK 0.0618
58 H32 3.8798 -3.8429 1.3909 H 1 UNK 0.0618
59 H33 3.7517 -4.4624 -0.9520 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 8 1
2 2 14 1
3 2 17 1
4 3 14 2
5 4 13 1
6 4 15 1
7 4 16 1
8 4 18 1
9 5 6 1
10 5 7 1
11 5 8 1
12 6 9 1
13 7 10 1
14 8 12 1
15 8 14 1
16 9 11 1
17 10 11 1
18 12 19 ar
19 12 20 ar
20 13 17 1
21 15 21 1
22 16 22 1
23 19 23 ar
24 20 24 ar
25 23 25 ar
26 24 25 ar
27 1 26 1
28 5 27 1
29 6 28 1
30 6 29 1
31 7 30 1
32 7 31 1
33 9 32 1
34 9 33 1
35 10 34 1
36 10 35 1
37 11 36 1
38 11 37 1
39 13 38 1
40 13 39 1
41 15 40 1
42 15 41 1
43 16 42 1
44 16 43 1
45 17 44 1
46 17 45 1
47 18 46 1
48 18 47 1
49 18 48 1
50 19 49 1
51 20 50 1
52 21 51 1
53 21 52 1
54 21 53 1
55 22 54 1
56 22 55 1
57 22 56 1
58 23 57 1
59 24 58 1
60 25 59 1
@<TRIPOS>MOLECULE
FDBD00108
86 89 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.9070 -2.4154 -0.2953 S.3 1 UNK -0.1233
2 O -2.6024 0.2994 -1.6346 O.2 1 UNK -0.2696
3 O1 1.1304 0.5919 3.1233 O.3 1 UNK -0.3846
4 O2 2.1813 2.2130 -0.8633 O.2 1 UNK -0.2702
5 O3 7.1928 1.9640 -2.6103 O.3 1 UNK -0.5065
6 N -1.7693 0.7783 0.8069 N.4 1 UNK 0.2460
7 N1 -4.2449 -1.2148 -0.9803 N.am 1 UNK -0.3059
8 N2 2.5648 0.4790 0.6272 N.am 1 UNK -0.3050
9 C -4.5316 1.7706 1.3930 C.3 1 UNK -0.0278
10 C1 -3.2814 2.6509 1.5735 C.3 1 UNK 0.0023
11 C2 -4.1587 0.2811 1.4953 C.3 1 UNK 0.0023
12 C3 -2.1417 2.1919 0.6446 C.3 1 UNK -0.0279
13 C4 -5.2991 2.0976 0.1005 C.3 1 UNK -0.0496
14 C5 -3.6084 4.1420 1.3891 C.3 1 UNK -0.0451
15 C6 -2.9149 -0.1328 0.6944 C.3 1 UNK 0.0570
16 C7 -5.6376 3.5824 0.0057 C.3 1 UNK -0.0528
17 C8 -4.3848 4.4436 0.1110 C.3 1 UNK -0.0526
18 C9 -1.0201 0.5495 2.0427 C.3 1 UNK -0.0027
19 C10 -3.2146 -0.3156 -0.7655 C.2 1 UNK 0.2617
20 C11 0.4748 0.8596 1.8816 C.3 1 UNK 0.1138
21 C12 1.1836 0.0656 0.7602 C.3 1 UNK 0.0636
22 C13 -4.7408 -1.5493 -2.2958 C.3 1 UNK 0.0264
23 C14 1.0964 -1.4470 1.0177 C.3 1 UNK 0.0194
24 C15 -5.8766 -2.5704 -2.1647 C.3 1 UNK -0.0442
25 C16 -5.2622 -0.2774 -2.9728 C.3 1 UNK -0.0442
26 C17 -3.6029 -2.1511 -3.1284 C.3 1 UNK -0.0442
27 C18 2.9470 1.5326 -0.1855 C.2 1 UNK 0.2448
28 C19 4.4047 1.8146 -0.2338 C.ar 1 UNK 0.0431
29 C20 1.6369 -4.0849 0.2856 C.ar 1 UNK 0.0079
30 C21 5.1143 1.7511 -1.4329 C.ar 1 UNK 0.0030
31 C22 5.0635 2.1483 0.9496 C.ar 1 UNK -0.0492
32 C23 0.9474 -4.3054 1.4779 C.ar 1 UNK -0.0483
33 C24 2.1162 -5.1665 -0.4532 C.ar 1 UNK -0.0483
34 C25 6.4826 2.0214 -1.4488 C.ar 1 UNK 0.1205
35 C26 4.4159 1.3943 -2.7067 C.3 1 UNK -0.0355
36 C27 6.4319 2.4185 0.9337 C.ar 1 UNK -0.0576
37 C28 0.7370 -5.6076 1.9313 C.ar 1 UNK -0.0607
38 C29 1.9057 -6.4688 0.0003 C.ar 1 UNK -0.0607
39 C30 7.1415 2.3549 -0.2654 C.ar 1 UNK -0.0199
40 C31 1.2163 -6.6893 1.1925 C.ar 1 UNK -0.0617
41 H 0.6921 1.0863 3.8335 H 1 UNK 0.2101
42 H1 6.7623 1.7412 -3.4122 H 1 UNK 0.2921
43 H2 -1.1502 0.5598 0.0263 H 1 UNK 0.2042
44 H3 -4.6598 -1.6473 -0.1992 H 1 UNK 0.1494
45 H4 3.2565 -0.0062 1.1325 H 1 UNK 0.1494
46 H5 -5.2075 1.9940 2.1919 H 1 UNK 0.0307
47 H6 -2.9401 2.5311 2.5805 H 1 UNK 0.0355
48 H7 -4.9884 -0.2940 1.1407 H 1 UNK 0.0328
49 H8 -3.9258 0.1009 2.5240 H 1 UNK 0.0328
50 H9 -2.4514 2.3440 -0.3682 H 1 UNK 0.0817
51 H10 -1.2797 2.7705 0.9035 H 1 UNK 0.0817
52 H11 -6.2079 1.5330 0.0845 H 1 UNK 0.0268
53 H12 -4.6755 1.8438 -0.7311 H 1 UNK 0.0268
54 H13 -2.6893 4.6892 1.3636 H 1 UNK 0.0270
55 H14 -4.2312 4.4304 2.2100 H 1 UNK 0.0270
56 H15 -2.6381 -1.0620 1.1471 H 1 UNK 0.0950
57 H16 -6.3051 3.8393 0.8016 H 1 UNK 0.0265
58 H17 -6.0940 3.7648 -0.9448 H 1 UNK 0.0265
59 H18 -3.7562 4.2484 -0.7326 H 1 UNK 0.0265
60 H19 -4.6830 5.4710 0.1324 H 1 UNK 0.0265
61 H20 -1.1304 -0.4760 2.3275 H 1 UNK 0.0841
62 H21 -1.4126 1.2062 2.7907 H 1 UNK 0.0841
63 H22 0.5394 1.8894 1.5984 H 1 UNK 0.0666
64 H23 0.6798 0.2782 -0.1595 H 1 UNK 0.0534
65 H24 1.5719 -1.6658 1.9509 H 1 UNK 0.0399
66 H25 0.0616 -1.7185 1.0353 H 1 UNK 0.0399
67 H26 -6.6699 -2.1488 -1.5834 H 1 UNK 0.0250
68 H27 -5.5098 -3.4518 -1.6815 H 1 UNK 0.0250
69 H28 -6.2429 -2.8233 -3.1377 H 1 UNK 0.0250
70 H29 -6.0558 0.1383 -2.3878 H 1 UNK 0.0250
71 H30 -5.6270 -0.5172 -3.9497 H 1 UNK 0.0250
72 H31 -4.4678 0.4349 -3.0537 H 1 UNK 0.0250
73 H32 -3.2427 -3.0386 -2.6514 H 1 UNK 0.0250
74 H33 -2.8063 -1.4413 -3.2095 H 1 UNK 0.0250
75 H34 -3.9655 -2.3934 -4.1055 H 1 UNK 0.0250
76 H35 4.5385 2.1953 1.8369 H 1 UNK 0.0625
77 H36 0.5929 -3.5051 2.0246 H 1 UNK 0.0629
78 H37 2.6265 -5.0034 -1.3352 H 1 UNK 0.0629
79 H38 3.3788 1.2212 -2.5084 H 1 UNK 0.0279
80 H39 4.8533 0.5082 -3.1172 H 1 UNK 0.0279
81 H40 4.5161 2.1982 -3.4057 H 1 UNK 0.0279
82 H41 6.9193 2.6655 1.8092 H 1 UNK 0.0619
83 H42 0.2267 -5.7708 2.8134 H 1 UNK 0.0618
84 H43 2.2601 -7.2691 -0.5464 H 1 UNK 0.0618
85 H44 8.1539 2.5546 -0.2771 H 1 UNK 0.0654
86 H45 1.0608 -7.6528 1.5280 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 23 1
2 1 29 1
3 2 19 2
4 3 20 1
5 4 27 2
6 5 34 1
7 6 12 1
8 6 15 1
9 6 18 1
10 7 19 am
11 7 22 1
12 8 21 1
13 8 27 am
14 9 10 1
15 9 11 1
16 9 13 1
17 10 12 1
18 10 14 1
19 11 15 1
20 13 16 1
21 14 17 1
22 15 19 1
23 16 17 1
24 18 20 1
25 20 21 1
26 21 23 1
27 22 24 1
28 22 25 1
29 22 26 1
30 27 28 1
31 28 30 ar
32 28 31 ar
33 29 32 ar
34 29 33 ar
35 30 34 ar
36 30 35 1
37 31 36 ar
38 32 37 ar
39 33 38 ar
40 34 39 ar
41 36 39 ar
42 37 40 ar
43 38 40 ar
44 3 41 1
45 5 42 1
46 6 43 1
47 7 44 1
48 8 45 1
49 9 46 1
50 10 47 1
51 11 48 1
52 11 49 1
53 12 50 1
54 12 51 1
55 13 52 1
56 13 53 1
57 14 54 1
58 14 55 1
59 15 56 1
60 16 57 1
61 16 58 1
62 17 59 1
63 17 60 1
64 18 61 1
65 18 62 1
66 20 63 1
67 21 64 1
68 23 65 1
69 23 66 1
70 24 67 1
71 24 68 1
72 24 69 1
73 25 70 1
74 25 71 1
75 25 72 1
76 26 73 1
77 26 74 1
78 26 75 1
79 31 76 1
80 32 77 1
81 33 78 1
82 35 79 1
83 35 80 1
84 35 81 1
85 36 82 1
86 37 83 1
87 38 84 1
88 39 85 1
89 40 86 1
@<TRIPOS>MOLECULE
FDBD00109
39 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.0291 0.6132 2.0109 O.3 1 UNK -0.3816
2 O1 3.3650 -2.0850 -0.9414 O.3 1 UNK -0.5033
3 O2 4.8110 0.1895 -0.2612 O.3 1 UNK -0.5033
4 N -3.0053 0.3099 -0.0667 N.4 1 UNK 0.2330
5 C -1.5799 0.4809 -0.3778 C.3 1 UNK 0.0081
6 C1 -0.7267 -0.0676 0.7938 C.3 1 UNK 0.1226
7 C2 -1.2996 1.9634 -0.6961 C.3 1 UNK -0.0098
8 C3 -3.2986 -1.0819 0.2269 C.3 1 UNK -0.0281
9 C4 0.7625 -0.0012 0.5084 C.ar 1 UNK -0.0101
10 C5 -2.1641 2.5081 -1.8281 C.3 1 UNK -0.0601
11 C6 -2.9619 -1.9587 -0.9759 C.3 1 UNK -0.0219
12 C7 -4.7680 -1.2209 0.6121 C.3 1 UNK -0.0219
13 C8 1.3794 -1.0829 -0.0907 C.ar 1 UNK -0.0107
14 C9 1.4624 1.1385 0.8555 C.ar 1 UNK -0.0522
15 C10 2.7480 -1.0225 -0.3527 C.ar 1 UNK 0.1586
16 C11 2.8312 1.1988 0.5937 C.ar 1 UNK -0.0162
17 C12 3.4740 0.1183 -0.0105 C.ar 1 UNK 0.1582
18 H -1.9827 0.5631 2.1811 H 1 UNK 0.2105
19 H1 2.8700 -2.8476 -1.1681 H 1 UNK 0.2923
20 H2 5.2507 -0.5317 -0.6667 H 1 UNK 0.2923
21 H3 -3.5618 0.6085 -0.8677 H 1 UNK 0.2020
22 H4 -3.2345 0.8749 0.7510 H 1 UNK 0.2020
23 H5 -1.3080 -0.0800 -1.2475 H 1 UNK 0.0880
24 H6 -0.9849 -1.1004 0.9014 H 1 UNK 0.0701
25 H7 -0.2714 2.0629 -0.9752 H 1 UNK 0.0318
26 H8 -1.5337 2.5273 0.1826 H 1 UNK 0.0318
27 H9 -2.6962 -1.4079 1.0489 H 1 UNK 0.0845
28 H10 -1.9570 1.9664 -2.7273 H 1 UNK 0.0232
29 H11 -1.9445 3.5446 -1.9775 H 1 UNK 0.0232
30 H12 -3.1973 2.3954 -1.5737 H 1 UNK 0.0232
31 H13 -3.5514 -1.6543 -1.8154 H 1 UNK 0.0284
32 H14 -3.1746 -2.9811 -0.7427 H 1 UNK 0.0284
33 H15 -1.9236 -1.8555 -1.2130 H 1 UNK 0.0284
34 H16 -5.3823 -0.8978 -0.2022 H 1 UNK 0.0284
35 H17 -4.9698 -0.6175 1.4724 H 1 UNK 0.0284
36 H18 -4.9826 -2.2449 0.8363 H 1 UNK 0.0284
37 H19 0.8353 -1.9234 -0.3407 H 1 UNK 0.0659
38 H20 0.9794 1.9337 1.3020 H 1 UNK 0.0622
39 H21 3.3683 2.0428 0.8470 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 6 1
2 2 15 1
3 3 17 1
4 4 5 1
5 4 8 1
6 5 6 1
7 5 7 1
8 6 9 1
9 7 10 1
10 8 11 1
11 8 12 1
12 9 13 ar
13 9 14 ar
14 13 15 ar
15 14 16 ar
16 15 17 ar
17 16 17 ar
18 1 18 1
19 2 19 1
20 3 20 1
21 4 21 1
22 4 22 1
23 5 23 1
24 6 24 1
25 7 25 1
26 7 26 1
27 8 27 1
28 10 28 1
29 10 29 1
30 10 30 1
31 11 31 1
32 11 32 1
33 11 33 1
34 12 34 1
35 12 35 1
36 12 36 1
37 13 37 1
38 14 38 1
39 16 39 1
@<TRIPOS>MOLECULE
FDBD00110
68 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.5584 -3.3766 -1.0960 S.O2 1 UNK 0.0756
2 O -2.3351 -0.4212 -2.0172 O.2 1 UNK -0.2512
3 O1 -3.3046 -4.5060 -0.5568 O.2 1 UNK -0.1499
4 O2 -2.4112 -3.2353 -2.5382 O.2 1 UNK -0.1499
5 O3 1.4667 1.2676 0.6203 O.2 1 UNK -0.2699
6 O4 5.2883 -0.7281 0.7903 O.2 1 UNK -0.2522
7 N -3.6716 0.3636 -0.3018 N.am 1 UNK -0.2953
8 N1 -3.2202 -1.9266 -0.4662 N.am 1 UNK -0.1693
9 N2 3.7823 0.9404 0.1844 N.am 1 UNK -0.2182
10 N3 3.0913 -0.8904 1.4875 N.am 1 UNK -0.2986
11 C -3.8847 3.4161 1.8006 C.3 1 UNK -0.0438
12 C1 -3.6227 1.7618 -0.6638 C.3 1 UNK 0.0246
13 C2 -5.0899 2.6792 1.2035 C.3 1 UNK -0.0488
14 C3 -2.5773 2.6840 1.4726 C.3 1 UNK -0.0488
15 C4 -4.9324 2.4667 -0.3025 C.3 1 UNK -0.0342
16 C5 -2.4144 2.4584 -0.0314 C.3 1 UNK -0.0342
17 C6 -4.0467 3.5791 3.3107 C.3 1 UNK -0.0624
18 C7 -3.0168 -0.6212 -1.0163 C.2 1 UNK 0.3191
19 C8 4.7779 1.6904 -0.5491 C.3 1 UNK 0.0456
20 C9 4.0045 2.8600 -1.0528 C.2 1 UNK -0.0468
21 C10 2.7187 2.8293 -0.6796 C.2 1 UNK 0.0152
22 C11 -0.9582 -3.3694 -0.3981 C.ar 1 UNK 0.1086
23 C12 2.5329 1.5976 0.1252 C.2 1 UNK 0.2503
24 C13 1.5967 3.7622 -0.9413 C.3 1 UNK -0.0256
25 C14 2.9818 -3.3544 1.3209 C.3 1 UNK -0.0120
26 C15 1.5990 -3.3603 0.7169 C.ar 1 UNK -0.0458
27 C16 4.1436 -0.2702 0.8239 C.2 1 UNK 0.3091
28 C17 3.2409 -2.1362 2.2039 C.3 1 UNK 0.0170
29 C18 4.7008 3.8888 -1.8745 C.3 1 UNK -0.0416
30 C19 -0.7349 -3.9727 0.8397 C.ar 1 UNK -0.0348
31 C20 0.0970 -2.7614 -1.0782 C.ar 1 UNK -0.0348
32 C21 0.5437 -3.9682 1.3971 C.ar 1 UNK -0.0567
33 C22 1.3756 -2.7569 -0.5207 C.ar 1 UNK -0.0567
34 C23 0.8374 3.4098 -2.2131 C.3 1 UNK -0.0611
35 H -4.1951 0.1009 0.4896 H 1 UNK 0.1506
36 H1 -3.7847 -1.9972 0.3373 H 1 UNK 0.1781
37 H2 2.2051 -0.4619 1.4685 H 1 UNK 0.1503
38 H3 -3.8394 4.3899 1.3596 H 1 UNK 0.0298
39 H4 -3.5041 1.8233 -1.7254 H 1 UNK 0.0499
40 H5 -5.9728 3.2567 1.3819 H 1 UNK 0.0268
41 H6 -5.1593 1.7191 1.6707 H 1 UNK 0.0268
42 H7 -2.5783 1.7351 1.9670 H 1 UNK 0.0268
43 H8 -1.7628 3.2916 1.8079 H 1 UNK 0.0268
44 H9 -5.7498 1.8711 -0.6519 H 1 UNK 0.0283
45 H10 -4.9201 3.4309 -0.7662 H 1 UNK 0.0283
46 H11 -2.2803 3.4077 -0.5065 H 1 UNK 0.0283
47 H12 -1.5668 1.8203 -0.1704 H 1 UNK 0.0283
48 H13 -4.0940 2.6141 3.7706 H 1 UNK 0.0232
49 H14 -4.9485 4.1169 3.5167 H 1 UNK 0.0232
50 H15 -3.2111 4.1204 3.7027 H 1 UNK 0.0232
51 H16 5.1760 1.1142 -1.3581 H 1 UNK 0.0516
52 H17 5.6239 1.9659 0.0453 H 1 UNK 0.0516
53 H18 1.9885 4.7532 -1.0378 H 1 UNK 0.0312
54 H19 0.9131 3.6905 -0.1212 H 1 UNK 0.0312
55 H20 3.7004 -3.3601 0.5281 H 1 UNK 0.0328
56 H21 3.0645 -4.2228 1.9406 H 1 UNK 0.0328
57 H22 2.5469 -2.1490 3.0182 H 1 UNK 0.0466
58 H23 4.2526 -2.1936 2.5476 H 1 UNK 0.0466
59 H24 5.7289 3.6162 -1.9910 H 1 UNK 0.0275
60 H25 4.6368 4.8386 -1.3860 H 1 UNK 0.0275
61 H26 4.2369 3.9506 -2.8367 H 1 UNK 0.0275
62 H27 -1.5157 -4.4223 1.3430 H 1 UNK 0.0637
63 H28 -0.0683 -2.3149 -1.9938 H 1 UNK 0.0637
64 H29 0.7090 -4.4146 2.3128 H 1 UNK 0.0621
65 H30 2.1563 -2.3071 -1.0239 H 1 UNK 0.0621
66 H31 1.4983 3.4733 -3.0522 H 1 UNK 0.0233
67 H32 0.0260 4.0947 -2.3455 H 1 UNK 0.0233
68 H33 0.4543 2.4138 -2.1354 H 1 UNK 0.0233
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 8 1
4 1 22 1
5 2 18 2
6 5 23 2
7 6 27 2
8 7 12 1
9 7 18 am
10 8 18 am
11 9 19 1
12 9 23 am
13 9 27 am
14 10 27 am
15 10 28 1
16 11 13 1
17 11 14 1
18 11 17 1
19 12 15 1
20 12 16 1
21 13 15 1
22 14 16 1
23 19 20 1
24 20 21 2
25 20 29 1
26 21 23 1
27 21 24 1
28 22 30 ar
29 22 31 ar
30 24 34 1
31 25 26 1
32 25 28 1
33 26 32 ar
34 26 33 ar
35 30 32 ar
36 31 33 ar
37 7 35 1
38 8 36 1
39 10 37 1
40 11 38 1
41 12 39 1
42 13 40 1
43 13 41 1
44 14 42 1
45 14 43 1
46 15 44 1
47 15 45 1
48 16 46 1
49 16 47 1
50 17 48 1
51 17 49 1
52 17 50 1
53 19 51 1
54 19 52 1
55 24 53 1
56 24 54 1
57 25 55 1
58 25 56 1
59 28 57 1
60 28 58 1
61 29 59 1
62 29 60 1
63 29 61 1
64 30 62 1
65 31 63 1
66 32 64 1
67 33 65 1
68 34 66 1
69 34 67 1
70 34 68 1
@<TRIPOS>MOLECULE
FDBD00111
57 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 1.2569 -0.4581 -1.2763 F 1 UNK -0.2377
2 F1 3.4380 3.0375 0.0859 F 1 UNK -0.2407
3 O -3.0734 -0.1721 -1.9593 O.3 1 UNK -0.3802
4 O1 0.0486 -1.9784 1.7583 O.3 1 UNK -0.3886
5 O2 -5.2027 0.1392 0.6607 O.2 1 UNK -0.2919
6 O3 -5.9689 -2.2573 -0.2822 O.3 1 UNK -0.3874
7 O4 6.1200 -0.7432 -1.5127 O.2 1 UNK -0.2879
8 C -1.9146 -0.1362 0.2013 C.3 1 UNK 0.0096
9 C1 -0.9446 0.9850 -0.2319 C.3 1 UNK -0.0262
10 C2 0.4263 0.9048 0.4567 C.3 1 UNK 0.0029
11 C3 1.0997 -0.4651 0.1011 C.3 1 UNK 0.1528
12 C4 -3.1859 0.2783 -0.6028 C.3 1 UNK 0.1340
13 C5 -1.7818 2.2486 -0.0597 C.3 1 UNK -0.0436
14 C6 -1.2694 -1.4805 -0.1984 C.3 1 UNK -0.0151
15 C7 -3.1723 1.8403 -0.6102 C.3 1 UNK -0.0071
16 C8 0.1529 -1.6718 0.3774 C.3 1 UNK 0.0910
17 C9 2.5604 -0.5795 0.6932 C.3 1 UNK 0.0469
18 C10 1.3125 2.0851 0.0250 C.3 1 UNK -0.0117
19 C11 -2.2292 -0.1206 1.7229 C.3 1 UNK -0.0562
20 C12 2.7233 1.9883 0.5882 C.3 1 UNK 0.1237
21 C13 3.3429 0.6593 0.2339 C.2 1 UNK -0.0198
22 C14 -4.4533 -0.3911 -0.1581 C.2 1 UNK 0.1904
23 C15 -4.2863 2.5396 0.1626 C.3 1 UNK -0.0594
24 C16 2.6166 -0.6224 2.2381 C.3 1 UNK -0.0492
25 C17 3.2231 -1.8610 0.2082 C.2 1 UNK -0.0674
26 C18 4.4818 0.5969 -0.4740 C.2 1 UNK -0.0121
27 C19 -4.7483 -1.7433 -0.7716 C.3 1 UNK 0.1052
28 C20 4.3555 -1.9267 -0.4986 C.2 1 UNK -0.0179
29 C21 5.0718 -0.6958 -0.8778 C.2 1 UNK 0.1788
30 H -2.2738 0.2039 -2.3596 H 1 UNK 0.2108
31 H1 0.9361 -2.1006 2.1303 H 1 UNK 0.2099
32 H2 -6.1405 -3.1224 -0.6859 H 1 UNK 0.2100
33 H3 -0.6026 0.9246 -1.2440 H 1 UNK 0.0311
34 H4 0.3003 0.9651 1.5175 H 1 UNK 0.0336
35 H5 -1.3704 3.0596 -0.6236 H 1 UNK 0.0272
36 H6 -1.8188 2.5887 0.9541 H 1 UNK 0.0272
37 H7 -1.2125 -1.5257 -1.2659 H 1 UNK 0.0297
38 H8 -1.8823 -2.2587 0.2062 H 1 UNK 0.0297
39 H9 -3.3554 2.1626 -1.6140 H 1 UNK 0.0330
40 H10 0.6164 -2.4908 -0.1318 H 1 UNK 0.0626
41 H11 0.8663 2.9941 0.3705 H 1 UNK 0.0300
42 H12 1.3854 2.0649 -1.0423 H 1 UNK 0.0300
43 H13 -2.6754 0.8159 1.9853 H 1 UNK 0.0236
44 H14 -1.3225 -0.2511 2.2759 H 1 UNK 0.0236
45 H15 -2.9063 -0.9159 1.9553 H 1 UNK 0.0236
46 H16 2.7152 2.0420 1.6568 H 1 UNK 0.0699
47 H17 -4.2102 2.2917 1.2007 H 1 UNK 0.0233
48 H18 -5.2359 2.2189 -0.2119 H 1 UNK 0.0233
49 H19 -4.1942 3.5987 0.0411 H 1 UNK 0.0233
50 H20 2.1615 0.2604 2.6362 H 1 UNK 0.0242
51 H21 3.6369 -0.6724 2.5566 H 1 UNK 0.0242
52 H22 2.0903 -1.4849 2.5903 H 1 UNK 0.0242
53 H23 2.7600 -2.7524 0.4446 H 1 UNK 0.0583
54 H24 4.9565 1.4730 -0.7425 H 1 UNK 0.0656
55 H25 -4.8115 -1.6405 -1.8348 H 1 UNK 0.0637
56 H26 -3.9608 -2.4190 -0.5103 H 1 UNK 0.0637
57 H27 4.7309 -2.8457 -0.7808 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 11 1
2 2 20 1
3 3 12 1
4 4 16 1
5 5 22 2
6 6 27 1
7 7 29 2
8 8 9 1
9 8 12 1
10 8 14 1
11 8 19 1
12 9 10 1
13 9 13 1
14 10 11 1
15 10 18 1
16 11 16 1
17 11 17 1
18 12 15 1
19 12 22 1
20 13 15 1
21 14 16 1
22 15 23 1
23 17 21 1
24 17 24 1
25 17 25 1
26 18 20 1
27 20 21 1
28 21 26 2
29 22 27 1
30 25 28 2
31 26 29 1
32 28 29 1
33 3 30 1
34 4 31 1
35 6 32 1
36 9 33 1
37 10 34 1
38 13 35 1
39 13 36 1
40 14 37 1
41 14 38 1
42 15 39 1
43 16 40 1
44 18 41 1
45 18 42 1
46 19 43 1
47 19 44 1
48 19 45 1
49 20 46 1
50 23 47 1
51 23 48 1
52 23 49 1
53 24 50 1
54 24 51 1
55 24 52 1
56 25 53 1
57 26 54 1
58 27 55 1
59 27 56 1
60 28 57 1
@<TRIPOS>MOLECULE
FDBD00112
94 98 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.1074 0.4769 -2.4846 O.3 1 UNK -0.3865
2 O1 6.1980 -0.4475 0.9937 O.3 1 UNK -0.3893
3 O2 -2.6357 2.4267 -0.2731 O.2 1 UNK -0.2694
4 O3 2.0940 -0.3783 1.7571 O.2 1 UNK -0.2755
5 N -1.9455 -0.1813 -0.4782 N.4 1 UNK 0.2533
6 N1 -4.1126 -1.6458 0.7896 N.4 1 UNK 0.2466
7 N2 3.6341 -0.4678 0.0243 N.am 1 UNK -0.3057
8 N3 -4.4995 2.0760 -1.6230 N.am 1 UNK -0.3058
9 N4 -8.7246 -1.6712 2.0145 N.ar 1 UNK -0.2628
10 C -3.3543 0.1892 -0.6935 C.3 1 UNK 0.0974
11 C1 -4.2361 -0.2131 0.5004 C.3 1 UNK 0.0215
12 C2 -1.8385 -1.6127 -0.1517 C.3 1 UNK 0.0103
13 C3 -1.1104 0.1130 -1.6479 C.3 1 UNK -0.0041
14 C4 -2.7103 -1.9859 1.0499 C.3 1 UNK 0.0098
15 C5 0.3752 0.2228 -1.2848 C.3 1 UNK 0.0956
16 C6 0.6587 1.3627 -0.2892 C.3 1 UNK -0.0104
17 C7 2.1395 1.4394 0.1477 C.3 1 UNK 0.0420
18 C8 4.2150 -1.7315 0.3753 C.3 1 UNK 0.0748
19 C9 -3.4345 1.6799 -0.8323 C.2 1 UNK 0.2669
20 C10 5.4366 -1.6154 1.3135 C.3 1 UNK 0.0816
21 C11 -4.9564 -2.0218 1.9223 C.3 1 UNK -0.0040
22 C12 6.3030 -2.8596 1.0454 C.3 1 UNK 0.0008
23 C13 4.8035 -2.4836 -0.7837 C.ar 1 UNK -0.0215
24 C14 2.6069 0.1132 0.7541 C.2 1 UNK 0.2170
25 C15 2.3632 2.5439 1.2048 C.3 1 UNK -0.0165
26 C16 5.9850 -3.1307 -0.3960 C.ar 1 UNK -0.0398
27 C17 -4.8102 3.4609 -1.8947 C.3 1 UNK 0.0264
28 C18 -6.4040 -2.1435 1.5273 C.ar 1 UNK 0.0151
29 C19 4.3000 -2.6361 -2.0661 C.ar 1 UNK -0.0565
30 C20 3.8004 2.9864 1.3320 C.ar 1 UNK -0.0466
31 C21 6.6862 -3.9337 -1.2804 C.ar 1 UNK -0.0582
32 C22 -3.6179 4.1190 -2.5989 C.3 1 UNK -0.0442
33 C23 -6.0456 3.5350 -2.7994 C.3 1 UNK -0.0442
34 C24 -5.0923 4.1799 -0.5714 C.3 1 UNK -0.0442
35 C25 5.0081 -3.4336 -2.9682 C.ar 1 UNK -0.0614
36 C26 6.1926 -4.0774 -2.5783 C.ar 1 UNK -0.0615
37 C27 -6.7760 -2.8093 0.3647 C.ar 1 UNK -0.0507
38 C28 -7.4076 -1.5968 2.3109 C.ar 1 UNK 0.0358
39 C29 4.6501 2.3458 2.2339 C.ar 1 UNK -0.0586
40 C30 4.2793 4.0358 0.5476 C.ar 1 UNK -0.0586
41 C31 -8.1211 -2.9067 0.0260 C.ar 1 UNK -0.0432
42 C32 5.9786 2.7545 2.3515 C.ar 1 UNK -0.0615
43 C33 5.6079 4.4444 0.6651 C.ar 1 UNK -0.0615
44 C34 6.4574 3.8037 1.5671 C.ar 1 UNK -0.0617
45 C35 -9.0478 -2.3260 0.8768 C.ar 1 UNK 0.0276
46 H 0.9389 -0.2338 -3.1229 H 1 UNK 0.2100
47 H1 5.6615 0.3435 1.1590 H 1 UNK 0.2099
48 H2 -1.6053 0.3809 0.3019 H 1 UNK 0.2047
49 H3 -4.4305 -2.1714 -0.0247 H 1 UNK 0.2041
50 H4 3.9783 0.0067 -0.7667 H 1 UNK 0.1494
51 H5 -5.0729 1.3807 -2.0193 H 1 UNK 0.1494
52 H6 -3.7022 -0.3182 -1.5690 H 1 UNK 0.1005
53 H7 -3.9334 0.3446 1.3619 H 1 UNK 0.0876
54 H8 -5.2562 -0.0028 0.2553 H 1 UNK 0.0876
55 H9 -0.8182 -1.8412 0.0758 H 1 UNK 0.0868
56 H10 -2.1777 -2.1740 -0.9971 H 1 UNK 0.0868
57 H11 -1.4303 1.0403 -2.0754 H 1 UNK 0.0840
58 H12 -1.2206 -0.6938 -2.3420 H 1 UNK 0.0840
59 H13 -2.6303 -3.0375 1.2304 H 1 UNK 0.0868
60 H14 -2.3738 -1.4391 1.9059 H 1 UNK 0.0868
61 H15 0.6700 -0.6942 -0.8188 H 1 UNK 0.0647
62 H16 0.0553 1.2111 0.5813 H 1 UNK 0.0299
63 H17 0.4270 2.2818 -0.7857 H 1 UNK 0.0299
64 H18 2.7018 1.6617 -0.7351 H 1 UNK 0.0398
65 H19 3.3742 -2.2238 0.8176 H 1 UNK 0.0574
66 H20 5.1273 -1.5475 2.3356 H 1 UNK 0.0618
67 H21 -4.8670 -1.2750 2.6833 H 1 UNK 0.0868
68 H22 -4.6282 -2.9760 2.2782 H 1 UNK 0.0868
69 H23 6.0167 -3.6791 1.6710 H 1 UNK 0.0339
70 H24 7.3447 -2.7213 1.2469 H 1 UNK 0.0339
71 H25 2.0399 2.1718 2.1545 H 1 UNK 0.0320
72 H26 1.8025 3.3975 0.8856 H 1 UNK 0.0320
73 H27 3.4227 -2.1714 -2.3478 H 1 UNK 0.0621
74 H28 7.5516 -4.4136 -0.9873 H 1 UNK 0.0620
75 H29 -3.4253 3.6133 -3.5220 H 1 UNK 0.0250
76 H30 -2.7538 4.0564 -1.9709 H 1 UNK 0.0250
77 H31 -3.8424 5.1466 -2.7953 H 1 UNK 0.0250
78 H32 -5.8431 3.0316 -3.7216 H 1 UNK 0.0250
79 H33 -6.2821 4.5597 -2.9969 H 1 UNK 0.0250
80 H34 -6.8739 3.0655 -2.3112 H 1 UNK 0.0250
81 H35 -4.2271 4.1251 0.0558 H 1 UNK 0.0250
82 H36 -5.9193 3.7113 -0.0801 H 1 UNK 0.0250
83 H37 -5.3275 5.2055 -0.7658 H 1 UNK 0.0250
84 H38 4.6566 -3.5506 -3.9314 H 1 UNK 0.0618
85 H39 6.7036 -4.6626 -3.2575 H 1 UNK 0.0618
86 H40 -6.0567 -3.2295 -0.2444 H 1 UNK 0.0623
87 H41 -7.1328 -1.1023 3.1740 H 1 UNK 0.0834
88 H42 4.2958 1.5694 2.8142 H 1 UNK 0.0620
89 H43 3.6507 4.5099 -0.1196 H 1 UNK 0.0620
90 H44 -8.4198 -3.3961 -0.8321 H 1 UNK 0.0633
91 H45 6.6072 2.2806 3.0188 H 1 UNK 0.0618
92 H46 5.9623 5.2207 0.0847 H 1 UNK 0.0618
93 H47 7.4403 4.1060 1.6541 H 1 UNK 0.0618
94 H48 -10.0464 -2.3978 0.6265 H 1 UNK 0.0829
@<TRIPOS>BOND
1 1 15 1
2 2 20 1
3 3 19 2
4 4 24 2
5 5 10 1
6 5 12 1
7 5 13 1
8 6 11 1
9 6 14 1
10 6 21 1
11 7 18 1
12 7 24 am
13 8 19 am
14 8 27 1
15 9 38 ar
16 9 45 ar
17 10 11 1
18 10 19 1
19 12 14 1
20 13 15 1
21 15 16 1
22 16 17 1
23 17 24 1
24 17 25 1
25 18 20 1
26 18 23 1
27 20 22 1
28 21 28 1
29 22 26 1
30 23 26 ar
31 23 29 ar
32 25 30 1
33 26 31 ar
34 27 32 1
35 27 33 1
36 27 34 1
37 28 37 ar
38 28 38 ar
39 29 35 ar
40 30 39 ar
41 30 40 ar
42 31 36 ar
43 35 36 ar
44 37 41 ar
45 39 42 ar
46 40 43 ar
47 41 45 ar
48 42 44 ar
49 43 44 ar
50 1 46 1
51 2 47 1
52 5 48 1
53 6 49 1
54 7 50 1
55 8 51 1
56 10 52 1
57 11 53 1
58 11 54 1
59 12 55 1
60 12 56 1
61 13 57 1
62 13 58 1
63 14 59 1
64 14 60 1
65 15 61 1
66 16 62 1
67 16 63 1
68 17 64 1
69 18 65 1
70 20 66 1
71 21 67 1
72 21 68 1
73 22 69 1
74 22 70 1
75 25 71 1
76 25 72 1
77 29 73 1
78 31 74 1
79 32 75 1
80 32 76 1
81 32 77 1
82 33 78 1
83 33 79 1
84 33 80 1
85 34 81 1
86 34 82 1
87 34 83 1
88 35 84 1
89 36 85 1
90 37 86 1
91 38 87 1
92 39 88 1
93 40 89 1
94 41 90 1
95 42 91 1
96 43 92 1
97 44 93 1
98 45 94 1
@<TRIPOS>MOLECULE
FDBD00113
58 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.7742 3.0257 1.1171 O.co2 1 UNK -0.2403
2 C 1.5217 2.3166 0.3927 C.2 1 UNK 0.3997
3 C1 2.8560 1.9122 0.9482 C.3 1 UNK 0.0719
4 H 2.9053 0.8443 0.9943 H 1 UNK 0.0934
5 H1 2.9709 2.3264 1.9281 H 1 UNK 0.0934
6 N 3.9381 2.4049 0.0829 N.4 1 UNK 0.2507
7 H2 3.7158 2.2034 -0.8920 H 1 UNK 0.2044
8 C2 4.0891 3.8598 0.2393 C.3 1 UNK 0.0100
9 H3 3.7843 4.1479 1.2237 H 1 UNK 0.0868
10 H4 5.1136 4.1307 0.0916 H 1 UNK 0.0868
11 C3 3.2118 4.5778 -0.8030 C.3 1 UNK 0.0103
12 H5 2.4308 3.9200 -1.1229 H 1 UNK 0.0868
13 H6 3.8131 4.8562 -1.6431 H 1 UNK 0.0868
14 N1 2.6195 5.7830 -0.2049 N.4 1 UNK 0.2535
15 H7 2.3081 5.5691 0.7426 H 1 UNK 0.2047
16 C4 3.6219 6.8581 -0.1549 C.3 1 UNK 0.0722
17 H8 4.5797 6.4435 0.0808 H 1 UNK 0.0934
18 H9 3.6701 7.3460 -1.1060 H 1 UNK 0.0934
19 C5 3.2324 7.8532 0.8995 C.2 1 UNK 0.3997
20 O1 3.6186 7.6465 2.0817 O.co2 1 UNK -0.2403
21 O2 2.5403 8.8448 0.5456 O.co2 1 UNK -0.2403
22 C6 1.4707 6.2194 -1.0115 C.3 1 UNK 0.0467
23 H10 1.2882 7.2593 -0.8379 H 1 UNK 0.0913
24 H11 1.6829 6.0620 -2.0484 H 1 UNK 0.0913
25 C7 0.2561 5.4278 -0.6241 C.2 1 UNK 0.2580
26 N2 -0.1478 4.4832 -1.4948 N.am 1 UNK -0.3140
27 H12 0.3415 4.3368 -2.3365 H 1 UNK 0.1485
28 C8 -1.3165 3.6841 -1.1724 C.3 1 UNK 0.0002
29 H13 -2.0627 3.8230 -1.9266 H 1 UNK 0.0426
30 H14 -1.0413 2.6510 -1.1290 H 1 UNK 0.0426
31 H15 -1.7068 3.9894 -0.2241 H 1 UNK 0.0426
32 O3 -0.3018 5.6637 0.4347 O.2 1 UNK -0.2700
33 C9 5.1885 1.7337 0.4644 C.3 1 UNK 0.0100
34 H16 5.5394 2.1399 1.3900 H 1 UNK 0.0868
35 H17 5.0089 0.6848 0.5761 H 1 UNK 0.0868
36 C10 6.2536 1.9569 -0.6253 C.3 1 UNK 0.0103
37 H18 6.5106 2.9946 -0.6707 H 1 UNK 0.0868
38 H19 5.8661 1.6479 -1.5736 H 1 UNK 0.0868
39 N3 7.4481 1.1650 -0.3002 N.4 1 UNK 0.2535
40 H20 7.5394 1.0938 0.7132 H 1 UNK 0.2047
41 C11 7.3219 -0.1925 -0.8541 C.3 1 UNK 0.0722
42 H21 6.7989 -0.1485 -1.7865 H 1 UNK 0.0934
43 H22 8.2966 -0.6058 -1.0092 H 1 UNK 0.0934
44 C12 6.5585 -1.0593 0.1052 C.2 1 UNK 0.3997
45 O4 7.1668 -1.4922 1.1200 O.co2 1 UNK -0.2403
46 O5 5.3504 -1.3086 -0.1531 O.co2 1 UNK -0.2403
47 C13 8.6403 1.8287 -0.8456 C.3 1 UNK 0.0467
48 H23 8.7281 1.6092 -1.8892 H 1 UNK 0.0913
49 H24 8.5529 2.8869 -0.7130 H 1 UNK 0.0913
50 C14 9.8570 1.3309 -0.1216 C.2 1 UNK 0.2580
51 N4 10.4141 0.2006 -0.5984 N.am 1 UNK -0.3140
52 H25 10.0293 -0.2538 -1.3824 H 1 UNK 0.1485
53 C15 11.5902 -0.3373 0.0612 C.3 1 UNK 0.0002
54 H26 11.3792 -1.3238 0.4179 H 1 UNK 0.0426
55 H27 12.4028 -0.3756 -0.6339 H 1 UNK 0.0426
56 H28 11.8554 0.2910 0.8857 H 1 UNK 0.0426
57 O6 10.2806 1.9499 0.8416 O.2 1 UNK -0.2700
58 O7 1.2204 1.9288 -0.7676 O.co2 1 UNK -0.2403
@<TRIPOS>BOND
1 2 1 ar
2 2 58 ar
3 50 57 2
4 25 32 2
5 44 46 ar
6 19 21 ar
7 44 45 ar
8 19 20 ar
9 6 33 1
10 8 6 1
11 6 3 1
12 36 39 1
13 39 47 1
14 39 41 1
15 14 11 1
16 14 22 1
17 16 14 1
18 25 26 am
19 26 28 1
20 50 51 am
21 51 53 1
22 33 36 1
23 11 8 1
24 3 2 1
25 47 50 1
26 22 25 1
27 41 44 1
28 16 19 1
29 6 7 1
30 39 40 1
31 14 15 1
32 26 27 1
33 51 52 1
34 33 35 1
35 33 34 1
36 8 10 1
37 8 9 1
38 36 38 1
39 36 37 1
40 11 13 1
41 11 12 1
42 3 5 1
43 3 4 1
44 47 49 1
45 47 48 1
46 22 24 1
47 22 23 1
48 41 43 1
49 41 42 1
50 16 18 1
51 16 17 1
52 28 31 1
53 28 30 1
54 28 29 1
55 53 56 1
56 53 55 1
57 53 54 1
@<TRIPOS>MOLECULE
FDBD00114
34 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.3477 0.0106 0.0157 O.3 1 UNK -0.3399
2 O1 1.5665 2.0048 0.2378 O.3 1 UNK -0.3459
3 N -2.4963 -0.3416 0.3899 N.pl3 1 UNK -0.1111
4 N1 -4.3257 -1.7651 0.4431 N.pl3 1 UNK -0.2893
5 N2 -4.4932 0.0873 -0.8744 N.pl3 1 UNK -0.2893
6 C 1.6688 0.5806 0.0665 C.3 1 UNK 0.1707
7 C1 2.4344 -0.0022 1.2585 C.3 1 UNK 0.0014
8 C2 2.3879 0.2802 -1.2525 C.3 1 UNK 0.0014
9 C3 2.7203 -1.4925 1.0858 C.3 1 UNK -0.0482
10 C4 2.6759 -1.2099 -1.4254 C.3 1 UNK -0.0482
11 C5 3.4385 -1.7761 -0.2307 C.3 1 UNK -0.0527
12 C6 -0.5191 1.0611 0.4505 C.3 1 UNK 0.1191
13 C7 0.1943 2.3043 -0.0193 C.3 1 UNK 0.0803
14 C8 -1.9026 0.8866 -0.1381 C.3 1 UNK 0.1330
15 C9 -3.6974 -0.6280 -0.0075 C.cat 1 UNK 0.3766
16 H -3.8639 -2.3669 1.0707 H 1 UNK 0.2546
17 H1 -5.2374 -1.9775 0.1381 H 1 UNK 0.2546
18 H2 -4.1607 0.9251 -1.2703 H 1 UNK 0.2546
19 H3 -5.3946 -0.2392 -1.0982 H 1 UNK 0.2546
20 H4 1.8506 0.1365 2.1444 H 1 UNK 0.0317
21 H5 3.3729 0.5071 1.3276 H 1 UNK 0.0317
22 H6 3.3147 0.8147 -1.2693 H 1 UNK 0.0317
23 H7 1.7476 0.5864 -2.0532 H 1 UNK 0.0317
24 H8 1.7940 -2.0279 1.0987 H 1 UNK 0.0267
25 H9 3.3540 -1.8077 1.8883 H 1 UNK 0.0267
26 H10 3.2618 -1.3502 -2.3097 H 1 UNK 0.0267
27 H11 1.7412 -1.7252 -1.5011 H 1 UNK 0.0267
28 H12 3.5350 -2.8349 -0.3516 H 1 UNK 0.0265
29 H13 4.3982 -1.3042 -0.1946 H 1 UNK 0.0265
30 H14 -0.6927 1.0883 1.5060 H 1 UNK 0.0653
31 H15 0.0265 2.4727 -1.0626 H 1 UNK 0.0588
32 H16 -0.1419 3.1938 0.4713 H 1 UNK 0.0588
33 H17 -2.5137 1.7234 0.1289 H 1 UNK 0.0720
34 H18 -1.8355 0.8250 -1.2042 H 1 UNK 0.0720
@<TRIPOS>BOND
1 1 6 1
2 1 12 1
3 2 6 1
4 2 13 1
5 3 14 1
6 3 15 2
7 4 15 1
8 5 15 1
9 6 7 1
10 6 8 1
11 7 9 1
12 8 10 1
13 9 11 1
14 10 11 1
15 12 13 1
16 12 14 1
17 4 16 1
18 4 17 1
19 5 18 1
20 5 19 1
21 7 20 1
22 7 21 1
23 8 22 1
24 8 23 1
25 9 24 1
26 9 25 1
27 10 26 1
28 10 27 1
29 11 28 1
30 11 29 1
31 12 30 1
32 13 31 1
33 13 32 1
34 14 33 1
35 14 34 1
@<TRIPOS>MOLECULE
FDBD00115
65 67 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.0839 -0.8703 0.0288 O.3 1 UNK -0.4605
2 O1 -3.6451 0.4837 0.7835 O.3 1 UNK -0.4612
3 O2 -5.1942 -2.3787 -0.1945 O.3 1 UNK -0.3911
4 O3 2.6187 -2.4733 1.5993 O.2 1 UNK -0.2505
5 O4 -5.1382 0.7137 2.4512 O.2 1 UNK -0.2507
6 C 1.5235 1.4649 0.4638 C.3 1 UNK 0.0243
7 C1 0.3206 1.3659 -0.5209 C.3 1 UNK -0.0247
8 C2 1.9412 0.1007 1.0606 C.3 1 UNK 0.1106
9 C3 -0.0709 2.7668 -1.0756 C.3 1 UNK -0.0219
10 C4 -0.8861 0.6396 0.0838 C.3 1 UNK -0.0457
11 C5 2.7012 2.1800 -0.1919 C.2 1 UNK -0.0444
12 C6 3.2403 0.2199 1.8627 C.3 1 UNK -0.0090
13 C7 4.4117 0.7942 1.0472 C.3 1 UNK -0.0218
14 C8 3.9805 1.8653 0.0806 C.2 1 UNK -0.0775
15 C9 -1.9932 0.4660 -0.9473 C.3 1 UNK -0.0153
16 C10 1.1472 3.5272 -1.5323 C.2 1 UNK -0.0806
17 C11 2.3939 3.2389 -1.1367 C.2 1 UNK -0.0621
18 C12 -0.8662 3.6388 -0.0987 C.3 1 UNK -0.0587
19 C13 -3.1826 -0.2777 -0.3533 C.3 1 UNK 0.1054
20 C14 5.1883 -0.2964 0.3045 C.3 1 UNK -0.0588
21 C15 -4.2749 -0.4865 -1.3919 C.3 1 UNK 0.0109
22 C16 -5.4955 -1.0899 -0.7224 C.3 1 UNK 0.0686
23 C17 2.4288 -2.1296 0.4397 C.2 1 UNK 0.3102
24 C18 -5.9694 -0.1937 0.4051 C.3 1 UNK 0.0710
25 C19 2.5732 -3.0439 -0.7650 C.3 1 UNK 0.0534
26 C20 -4.8818 0.3313 1.3110 C.2 1 UNK 0.3098
27 C21 1.2470 -3.7395 -1.1042 C.3 1 UNK -0.0432
28 C22 3.6650 -4.0670 -0.4638 C.3 1 UNK -0.0523
29 C23 0.1332 -2.7504 -1.4233 C.3 1 UNK -0.0645
30 H -4.8901 -2.9583 -0.9104 H 1 UNK 0.2098
31 H1 1.1919 2.0515 1.2950 H 1 UNK 0.0388
32 H2 0.6477 0.7650 -1.3436 H 1 UNK 0.0313
33 H3 1.1682 -0.2162 1.7291 H 1 UNK 0.0740
34 H4 -0.7178 2.5587 -1.9021 H 1 UNK 0.0343
35 H5 -1.2615 1.2108 0.9071 H 1 UNK 0.0269
36 H6 -0.5712 -0.3291 0.4114 H 1 UNK 0.0269
37 H7 3.5146 -0.7541 2.2106 H 1 UNK 0.0307
38 H8 3.0531 0.8993 2.6679 H 1 UNK 0.0307
39 H9 5.0630 1.2452 1.7665 H 1 UNK 0.0342
40 H10 4.7189 2.3958 -0.4076 H 1 UNK 0.0578
41 H11 -1.6128 -0.0901 -1.7785 H 1 UNK 0.0301
42 H12 -2.3203 1.4350 -1.2618 H 1 UNK 0.0301
43 H13 1.0134 4.3141 -2.1865 H 1 UNK 0.0575
44 H14 3.1729 3.7957 -1.5216 H 1 UNK 0.0617
45 H15 -0.2559 3.8732 0.7483 H 1 UNK 0.0235
46 H16 -1.7372 3.1083 0.2251 H 1 UNK 0.0235
47 H17 -1.1610 4.5439 -0.5873 H 1 UNK 0.0235
48 H18 -2.8954 -1.2580 -0.0347 H 1 UNK 0.0734
49 H19 4.5503 -0.7582 -0.4198 H 1 UNK 0.0235
50 H20 5.5259 -1.0328 1.0036 H 1 UNK 0.0235
51 H21 6.0315 0.1396 -0.1893 H 1 UNK 0.0235
52 H22 -3.9213 -1.1490 -2.1541 H 1 UNK 0.0326
53 H23 -4.5355 0.4535 -1.8316 H 1 UNK 0.0326
54 H24 -6.2658 -1.1822 -1.4593 H 1 UNK 0.0600
55 H25 -6.6581 -0.7520 1.0042 H 1 UNK 0.0403
56 H26 -6.4060 0.6643 -0.0619 H 1 UNK 0.0403
57 H27 2.8443 -2.4631 -1.6218 H 1 UNK 0.0410
58 H28 0.9478 -4.3345 -0.2667 H 1 UNK 0.0270
59 H29 1.4084 -4.3390 -1.9757 H 1 UNK 0.0270
60 H30 3.3869 -4.6435 0.3937 H 1 UNK 0.0238
61 H31 4.5860 -3.5587 -0.2684 H 1 UNK 0.0238
62 H32 3.7875 -4.7161 -1.3055 H 1 UNK 0.0238
63 H33 -0.0524 -2.1343 -0.5684 H 1 UNK 0.0230
64 H34 -0.7576 -3.2861 -1.6770 H 1 UNK 0.0230
65 H35 0.4273 -2.1361 -2.2486 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 8 1
2 1 23 1
3 2 19 1
4 2 26 1
5 3 22 1
6 4 23 2
7 5 26 2
8 6 7 1
9 6 8 1
10 6 11 1
11 7 9 1
12 7 10 1
13 8 12 1
14 9 16 1
15 9 18 1
16 10 15 1
17 11 14 2
18 11 17 1
19 12 13 1
20 13 14 1
21 13 20 1
22 15 19 1
23 16 17 2
24 19 21 1
25 21 22 1
26 22 24 1
27 23 25 1
28 24 26 1
29 25 27 1
30 25 28 1
31 27 29 1
32 3 30 1
33 6 31 1
34 7 32 1
35 8 33 1
36 9 34 1
37 10 35 1
38 10 36 1
39 12 37 1
40 12 38 1
41 13 39 1
42 14 40 1
43 15 41 1
44 15 42 1
45 16 43 1
46 17 44 1
47 18 45 1
48 18 46 1
49 18 47 1
50 19 48 1
51 20 49 1
52 20 50 1
53 20 51 1
54 21 52 1
55 21 53 1
56 22 54 1
57 24 55 1
58 24 56 1
59 25 57 1
60 27 58 1
61 27 59 1
62 28 60 1
63 28 61 1
64 28 62 1
65 29 63 1
66 29 64 1
67 29 65 1
@<TRIPOS>MOLECULE
FDBD00116
12 11 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.9365 -1.8721 0.2904 Cl 1 UNK -0.0763
2 F -0.3320 1.5743 -0.6925 F 1 UNK -0.1704
3 F1 -0.3487 0.5508 1.2412 F 1 UNK -0.1704
4 F2 -2.7497 0.5308 -0.0514 F 1 UNK -0.2191
5 F3 2.8896 -0.7258 -0.6384 F 1 UNK -0.1782
6 F4 2.0400 0.1805 1.1502 F 1 UNK -0.1782
7 O 0.6725 -0.4405 -0.5315 O.3 1 UNK -0.2553
8 C -0.4218 0.3577 -0.0974 C.3 1 UNK 0.4059
9 C1 -1.7418 -0.2794 -0.4718 C.3 1 UNK 0.2635
10 C2 1.9284 0.1237 -0.1988 C.3 1 UNK 0.3509
11 H -1.7652 -0.4091 -1.5337 H 1 UNK 0.0914
12 H1 2.0230 1.0977 -0.6315 H 1 UNK 0.1362
@<TRIPOS>BOND
1 1 9 1
2 2 8 1
3 3 8 1
4 4 9 1
5 5 10 1
6 6 10 1
7 7 8 1
8 7 10 1
9 8 9 1
10 9 11 1
11 10 12 1
@<TRIPOS>MOLECULE
FDBD00117
58 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.0077 0.4809 -1.4868 S.3 1 UNK -0.1311
2 S1 -2.7171 0.0541 -0.7280 S.3 1 UNK -0.0287
3 S2 5.5279 -3.7037 -1.5555 S.2 1 UNK -0.0608
4 O 1.9557 3.0070 2.4157 O.2 1 UNK -0.2731
5 O1 -1.2789 4.0361 0.7842 O.co2 1 UNK -0.5433
6 O2 -1.3504 2.1151 2.0229 O.co2 1 UNK -0.5433
7 O3 5.9903 1.2501 -0.1570 O.2 1 UNK -0.2754
8 N 1.2707 2.3393 0.2603 N.am 1 UNK -0.2533
9 N1 3.9303 0.9303 0.8614 N.am 1 UNK -0.3014
10 N2 -5.3149 -0.7118 -0.9968 N.ar 1 UNK -0.0322
11 N3 -5.5146 -2.9318 1.9924 N.4 1 UNK 0.2354
12 N4 4.1322 -2.5141 0.2665 N.ar 1 UNK -0.2296
13 N5 -4.8556 1.1424 -2.0232 N.ar 1 UNK -0.1918
14 N6 -6.4665 -0.3293 -1.5659 N.ar 1 UNK 0.1378
15 N7 -6.1797 0.8055 -2.1919 N.ar 1 UNK -0.0027
16 N8 3.0355 -4.2935 -0.8385 N.pl3 1 UNK -0.3375
17 C 2.2861 2.1079 -0.7508 C.3 1 UNK 0.1041
18 C1 3.3119 2.1734 0.4019 C.3 1 UNK 0.1283
19 C2 2.1104 2.6308 1.2774 C.2 1 UNK 0.2438
20 C3 -0.0632 2.2352 0.0282 C.2 1 UNK 0.0607
21 C4 -0.5423 1.6249 -1.0818 C.2 1 UNK -0.0262
22 C5 0.3476 0.9209 -2.1039 C.3 1 UNK 0.0195
23 C6 -2.0041 1.5410 -1.4505 C.3 1 UNK 0.0293
24 C7 -0.9637 2.7568 1.0671 C.2 1 UNK 0.0860
25 C8 5.2390 0.5693 0.5368 C.2 1 UNK 0.2195
26 C9 5.6258 -0.7711 1.1357 C.3 1 UNK 0.0668
27 C10 5.3632 -1.9114 0.2034 C.ar 1 UNK 0.0592
28 C11 -4.3864 0.1942 -1.2964 C.ar 1 UNK 0.3642
29 C12 -5.2531 -1.9255 -0.2223 C.3 1 UNK 0.2195
30 C13 -5.5624 -1.6777 1.2513 C.3 1 UNK 0.0310
31 C14 6.2561 -2.4018 -0.7092 C.ar 1 UNK 0.0007
32 C15 4.1044 -3.4813 -0.6233 C.ar 1 UNK 0.1557
33 C16 -5.8489 -2.7119 3.4008 C.3 1 UNK -0.0431
34 C17 -4.1926 -3.5502 1.8758 C.3 1 UNK -0.0431
35 H 3.4001 0.3212 1.4245 H 1 UNK 0.1495
36 H1 -6.2055 -3.5651 1.5900 H 1 UNK 0.2030
37 H2 -4.3794 1.9278 -2.3776 H 1 UNK 0.1972
38 H3 3.0837 -4.9996 -1.5229 H 1 UNK 0.1442
39 H4 2.2133 -4.1756 -0.3099 H 1 UNK 0.1442
40 H5 2.4465 2.6994 -1.6279 H 1 UNK 0.0644
41 H6 4.2278 2.7139 0.2838 H 1 UNK 0.0622
42 H7 -0.1437 0.0215 -2.4115 H 1 UNK 0.0423
43 H8 0.4950 1.6129 -2.9066 H 1 UNK 0.0423
44 H9 -2.5171 2.4018 -1.0753 H 1 UNK 0.0428
45 H10 -2.1032 1.5045 -2.5153 H 1 UNK 0.0428
46 H11 5.0605 -0.9228 2.0314 H 1 UNK 0.0422
47 H12 6.6771 -0.7480 1.3336 H 1 UNK 0.0422
48 H13 -4.2694 -2.3383 -0.3044 H 1 UNK 0.1112
49 H14 -5.9888 -2.6011 -0.6061 H 1 UNK 0.1112
50 H15 -4.8393 -1.0004 1.6554 H 1 UNK 0.0878
51 H16 -6.5430 -1.2582 1.3369 H 1 UNK 0.0878
52 H17 7.2126 -2.0462 -0.8635 H 1 UNK 0.0712
53 H18 -5.1323 -2.0485 3.8381 H 1 UNK 0.0777
54 H19 -5.8336 -3.6467 3.9212 H 1 UNK 0.0777
55 H20 -6.8251 -2.2798 3.4724 H 1 UNK 0.0777
56 H21 -3.4553 -2.8973 2.2941 H 1 UNK 0.0777
57 H22 -3.9702 -3.7246 0.8438 H 1 UNK 0.0777
58 H23 -4.1862 -4.4806 2.4042 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 17 1
2 1 22 1
3 2 23 1
4 2 28 1
5 3 31 ar
6 3 32 ar
7 4 19 2
8 5 24 ar
9 6 24 ar
10 7 25 2
11 8 17 1
12 8 19 am
13 8 20 1
14 9 18 1
15 9 25 am
16 10 14 ar
17 10 28 ar
18 10 29 1
19 11 30 1
20 11 33 1
21 11 34 1
22 12 27 ar
23 12 32 ar
24 13 15 ar
25 13 28 ar
26 14 15 ar
27 16 32 1
28 17 18 1
29 18 19 1
30 20 21 2
31 20 24 1
32 21 22 1
33 21 23 1
34 25 26 1
35 26 27 1
36 27 31 ar
37 29 30 1
38 9 35 1
39 11 36 1
40 13 37 1
41 16 38 1
42 16 39 1
43 17 40 1
44 18 41 1
45 22 42 1
46 22 43 1
47 23 44 1
48 23 45 1
49 26 46 1
50 26 47 1
51 29 48 1
52 29 49 1
53 30 50 1
54 30 51 1
55 31 52 1
56 33 53 1
57 33 54 1
58 33 55 1
59 34 56 1
60 34 57 1
61 34 58 1
@<TRIPOS>MOLECULE
FDBD00118
28 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.8432 1.5483 -1.1324 O.co2 1 UNK -0.5498
2 O1 2.9735 0.8376 0.7101 O.co2 1 UNK -0.5498
3 N 1.0237 -2.5703 0.4458 N.4 1 UNK 0.2187
4 C -0.0983 -0.5179 -0.4272 C.3 1 UNK 0.0044
5 C1 -1.4920 -0.9944 0.0492 C.3 1 UNK -0.0427
6 C2 -2.5658 0.1005 0.2153 C.3 1 UNK -0.0463
7 C3 0.5844 0.4584 0.5488 C.3 1 UNK -0.0055
8 C4 0.7596 -1.7649 -0.7419 C.3 1 UNK -0.0322
9 C5 -2.8129 0.8785 -1.0776 C.3 1 UNK -0.0627
10 C6 -2.1457 1.0678 1.3264 C.3 1 UNK -0.0627
11 C7 1.9302 0.9562 0.0835 C.2 1 UNK 0.0422
12 H 1.5907 -3.3785 0.1894 H 1 UNK 0.1994
13 H1 0.1402 -2.8876 0.8448 H 1 UNK 0.1994
14 H2 1.5248 -2.0078 1.1335 H 1 UNK 0.1994
15 H3 -0.2165 0.0624 -1.3184 H 1 UNK 0.0356
16 H4 -1.3664 -1.4750 0.9969 H 1 UNK 0.0272
17 H5 -1.8554 -1.6368 -0.7256 H 1 UNK 0.0272
18 H6 -3.4824 -0.3874 0.4736 H 1 UNK 0.0296
19 H7 0.7168 -0.0412 1.4857 H 1 UNK 0.0329
20 H8 -0.0521 1.3153 0.6228 H 1 UNK 0.0329
21 H9 0.2408 -2.3676 -1.4578 H 1 UNK 0.0816
22 H10 1.7003 -1.4268 -1.1236 H 1 UNK 0.0816
23 H11 -1.9145 1.3817 -1.3683 H 1 UNK 0.0232
24 H12 -3.5890 1.5977 -0.9183 H 1 UNK 0.0232
25 H13 -3.1082 0.2005 -1.8509 H 1 UNK 0.0232
26 H14 -1.2288 1.5474 1.0540 H 1 UNK 0.0232
27 H15 -2.0072 0.5252 2.2382 H 1 UNK 0.0232
28 H16 -2.9076 1.8065 1.4631 H 1 UNK 0.0232
@<TRIPOS>BOND
1 1 11 ar
2 2 11 ar
3 3 8 1
4 4 5 1
5 4 7 1
6 4 8 1
7 5 6 1
8 6 9 1
9 6 10 1
10 7 11 1
11 3 12 1
12 3 13 1
13 3 14 1
14 4 15 1
15 5 16 1
16 5 17 1
17 6 18 1
18 7 19 1
19 7 20 1
20 8 21 1
21 8 22 1
22 9 23 1
23 9 24 1
24 9 25 1
25 10 26 1
26 10 27 1
27 10 28 1
@<TRIPOS>MOLECULE
FDBD00119
34 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -0.3452 4.4948 -1.1790 Cl 1 UNK -0.0835
2 O 1.8787 -2.9811 -1.7821 O.3 1 UNK -0.3636
3 O1 2.7441 -2.7597 0.6707 O.2 1 UNK -0.2702
4 N 2.3240 -0.4772 0.8187 N.am 1 UNK -0.2701
5 N1 0.0667 -1.7324 -0.7643 N.2 1 UNK -0.2428
6 C 1.6373 0.6970 0.3552 C.ar 1 UNK 0.0453
7 C1 0.3707 0.6532 -0.2617 C.ar 1 UNK 0.0234
8 C2 -0.4215 -0.6058 -0.3696 C.2 1 UNK 0.0780
9 C3 1.4768 -1.7881 -1.1122 C.3 1 UNK 0.2248
10 C4 2.2221 -1.7385 0.2141 C.2 1 UNK 0.2709
11 C5 -1.8632 -0.5864 0.0122 C.ar 1 UNK 0.0007
12 C6 -0.2279 1.8291 -0.7490 C.ar 1 UNK -0.0324
13 C7 2.2331 1.9616 0.5306 C.ar 1 UNK -0.0383
14 C8 3.2361 -0.3334 1.9538 C.3 1 UNK 0.0084
15 C9 0.3993 3.0607 -0.5886 C.ar 1 UNK 0.0417
16 C10 1.6237 3.1283 0.0618 C.ar 1 UNK -0.0416
17 C11 -2.3028 0.2971 0.9906 C.ar 1 UNK -0.0526
18 C12 -2.7516 -1.4518 -0.6147 C.ar 1 UNK -0.0526
19 C13 -3.6510 0.3154 1.3477 C.ar 1 UNK -0.0611
20 C14 -4.1000 -1.4332 -0.2577 C.ar 1 UNK -0.0611
21 C15 -4.5496 -0.5496 0.7236 C.ar 1 UNK -0.0617
22 H 1.4200 -3.0435 -2.6345 H 1 UNK 0.2125
23 H1 1.6856 -0.9834 -1.7858 H 1 UNK 0.0952
24 H2 -1.1398 1.7779 -1.2295 H 1 UNK 0.0639
25 H3 3.1410 2.0278 1.0168 H 1 UNK 0.0637
26 H4 3.2083 0.6759 2.3081 H 1 UNK 0.0433
27 H5 4.2314 -0.5755 1.6445 H 1 UNK 0.0433
28 H6 2.9356 -0.9954 2.7389 H 1 UNK 0.0433
29 H7 2.0845 4.0414 0.1993 H 1 UNK 0.0633
30 H8 -1.6355 0.9361 1.4504 H 1 UNK 0.0624
31 H9 -2.4158 -2.1044 -1.3402 H 1 UNK 0.0624
32 H10 -3.9836 0.9690 2.0738 H 1 UNK 0.0618
33 H11 -4.7649 -2.0732 -0.7196 H 1 UNK 0.0618
34 H12 -5.5471 -0.5359 0.9878 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 15 1
2 2 9 1
3 3 10 2
4 4 6 1
5 4 10 am
6 4 14 1
7 5 8 2
8 5 9 1
9 6 7 ar
10 6 13 ar
11 7 8 1
12 7 12 ar
13 8 11 1
14 9 10 1
15 11 17 ar
16 11 18 ar
17 12 15 ar
18 13 16 ar
19 15 16 ar
20 17 19 ar
21 18 20 ar
22 19 21 ar
23 20 21 ar
24 2 22 1
25 9 23 1
26 12 24 1
27 13 25 1
28 14 26 1
29 14 27 1
30 14 28 1
31 16 29 1
32 17 30 1
33 18 31 1
34 19 32 1
35 20 33 1
36 21 34 1
@<TRIPOS>MOLECULE
FDBD00120
31 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 4.7823 2.3563 -0.5199 Cl 1 UNK -0.1221
2 Cl1 -2.8503 2.7701 0.1946 Cl 1 UNK -0.0815
3 S 1.3934 -1.8015 -0.3693 S.O2 1 UNK 0.0641
4 S1 -3.7873 -0.3135 -0.0492 S.O2 1 UNK 0.0574
5 O 0.9374 -2.9282 0.4208 O.2 1 UNK -0.1527
6 O1 1.6477 -1.9361 -1.7907 O.2 1 UNK -0.1527
7 O2 -4.5377 0.8435 -0.5285 O.2 1 UNK -0.1532
8 O3 -3.8404 -1.5790 -0.7733 O.2 1 UNK -0.1532
9 N 2.7675 -1.0677 0.4016 N.3 1 UNK -0.1583
10 N1 1.9816 1.2197 -0.0773 N.pl3 1 UNK -0.3248
11 N2 -4.2639 -0.6043 1.5771 N.3 1 UNK -0.2035
12 C 3.0792 0.2734 -0.2103 C.3 1 UNK 0.1074
13 C1 0.2114 -0.4968 -0.2111 C.ar 1 UNK 0.1282
14 C2 0.6482 0.8352 -0.1131 C.ar 1 UNK 0.0565
15 C3 4.3599 0.8757 0.3588 C.3 1 UNK 0.0559
16 C4 -1.1421 -0.8430 -0.1899 C.ar 1 UNK -0.0057
17 C5 2.7598 -1.0709 1.8950 C.3 1 UNK 0.0110
18 C6 -0.3441 1.8200 0.0175 C.ar 1 UNK -0.0186
19 C7 -2.1000 0.1585 -0.0684 C.ar 1 UNK 0.1252
20 C8 -1.7026 1.4887 0.0353 C.ar 1 UNK 0.0691
21 H 2.1938 2.1735 0.0432 H 1 UNK 0.1477
22 H1 -5.2457 -0.8800 1.5996 H 1 UNK 0.1442
23 H2 -4.1369 0.2461 2.1258 H 1 UNK 0.1442
24 H3 3.2248 0.0876 -1.2539 H 1 UNK 0.0696
25 H4 4.2122 1.1081 1.3928 H 1 UNK 0.0462
26 H5 5.1556 0.1680 0.2538 H 1 UNK 0.0462
27 H6 -1.4283 -1.8318 -0.2636 H 1 UNK 0.0658
28 H7 2.5316 -2.0547 2.2484 H 1 UNK 0.0409
29 H8 2.0198 -0.3841 2.2493 H 1 UNK 0.0409
30 H9 3.7225 -0.7762 2.2573 H 1 UNK 0.0409
31 H10 -0.0648 2.8099 0.1022 H 1 UNK 0.0652
@<TRIPOS>BOND
1 1 15 1
2 2 20 1
3 3 5 2
4 3 6 2
5 3 9 1
6 3 13 1
7 4 7 2
8 4 8 2
9 4 11 1
10 4 19 1
11 9 12 1
12 9 17 1
13 10 12 1
14 10 14 1
15 12 15 1
16 13 14 ar
17 13 16 ar
18 14 18 ar
19 16 19 ar
20 18 20 ar
21 19 20 ar
22 10 21 1
23 11 22 1
24 11 23 1
25 12 24 1
26 15 25 1
27 15 26 1
28 16 27 1
29 17 28 1
30 17 29 1
31 17 30 1
32 18 31 1
@<TRIPOS>MOLECULE
FDBD00121
17 17 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.6705 -2.1801 -0.1869 O.3 1 UNK -0.5061
2 O1 2.5574 1.4370 -0.4767 O.co2 1 UNK -0.5445
3 O2 2.8355 -0.6088 0.4742 O.co2 1 UNK -0.5445
4 N -3.5675 0.0822 0.0040 N.pl3 1 UNK -0.3579
5 C 0.6306 0.2081 0.0328 C.ar 1 UNK 0.0388
6 C1 -0.0296 -1.0154 -0.0820 C.ar 1 UNK 0.1274
7 C2 -2.1578 0.1243 0.0136 C.ar 1 UNK 0.0281
8 C3 -1.4239 -1.0573 -0.0916 C.ar 1 UNK 0.0011
9 C4 -0.1033 1.3895 0.1380 C.ar 1 UNK -0.0477
10 C5 -1.4974 1.3476 0.1284 C.ar 1 UNK -0.0402
11 C6 2.0857 0.2729 0.0462 C.2 1 UNK 0.0752
12 H 1.6074 -2.1657 -0.1817 H 1 UNK 0.2922
13 H1 -4.0336 -0.7812 -0.0770 H 1 UNK 0.1423
14 H2 -4.0854 0.9162 0.0783 H 1 UNK 0.1423
15 H3 -1.9124 -1.9624 -0.1765 H 1 UNK 0.0673
16 H4 0.3852 2.2946 0.2229 H 1 UNK 0.0626
17 H5 -2.0404 2.2217 0.2062 H 1 UNK 0.0636
@<TRIPOS>BOND
1 1 6 1
2 2 11 ar
3 3 11 ar
4 4 7 1
5 5 6 ar
6 5 9 ar
7 5 11 1
8 6 8 ar
9 7 8 ar
10 7 10 ar
11 9 10 ar
12 1 12 1
13 4 13 1
14 4 14 1
15 8 15 1
16 9 16 1
17 10 17 1
@<TRIPOS>MOLECULE
FDBD00122
47 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.5835 -0.1581 -0.8461 O.3 1 UNK -0.3620
2 O1 -0.0777 -0.7826 -0.1235 O.3 1 UNK -0.4778
3 O2 -2.3171 0.3732 -1.2965 O.3 1 UNK -0.4886
4 N 3.7124 -2.5871 0.1124 N.4 1 UNK 0.2305
5 C 2.2566 -0.6388 0.4634 C.3 1 UNK 0.1391
6 C1 0.8413 -0.1807 0.7870 C.3 1 UNK 0.1563
7 C2 2.3628 -2.1658 0.4960 C.3 1 UNK -0.0028
8 C3 4.0520 -2.0529 -1.2072 C.3 1 UNK -0.0096
9 C4 3.9112 -0.5359 -1.2140 C.3 1 UNK 0.0882
10 C5 0.6988 1.3218 0.7142 C.ar 1 UNK -0.0046
11 C6 0.9300 2.0805 1.8500 C.ar 1 UNK -0.0550
12 C7 0.3404 1.9116 -0.4870 C.ar 1 UNK -0.0550
13 C8 -1.3304 -1.0495 0.3571 C.ar 1 UNK 0.1629
14 C9 0.7988 3.4676 1.7828 C.ar 1 UNK -0.0614
15 C10 0.2092 3.2986 -0.5540 C.ar 1 UNK -0.0614
16 C11 -2.4488 -0.4678 -0.2331 C.ar 1 UNK 0.1619
17 C12 0.4385 4.0766 0.5809 C.ar 1 UNK -0.0617
18 C13 -1.4732 -1.9088 1.4430 C.ar 1 UNK -0.0163
19 C14 -3.7206 -0.7479 0.2667 C.ar 1 UNK -0.0163
20 C15 -2.7450 -2.1888 1.9426 C.ar 1 UNK -0.0581
21 C16 -3.8687 -1.6084 1.3546 C.ar 1 UNK -0.0581
22 C17 -2.9664 -0.0072 -2.5082 C.3 1 UNK 0.0870
23 C18 -2.1879 0.5501 -3.6808 C.3 1 UNK -0.0307
24 H 3.7521 -3.6059 0.0840 H 1 UNK 0.2015
25 H1 4.3795 -2.2319 0.7973 H 1 UNK 0.2015
26 H2 2.9355 -0.2511 1.1939 H 1 UNK 0.0691
27 H3 0.6277 -0.4840 1.7906 H 1 UNK 0.0813
28 H4 2.1517 -2.5138 1.4856 H 1 UNK 0.0841
29 H5 1.6582 -2.5797 -0.1947 H 1 UNK 0.0841
30 H6 3.3928 -2.4721 -1.9384 H 1 UNK 0.0836
31 H7 5.0648 -2.3101 -1.4375 H 1 UNK 0.0836
32 H8 4.6041 -0.1142 -0.5161 H 1 UNK 0.0613
33 H9 4.1154 -0.1724 -2.1995 H 1 UNK 0.0613
34 H10 1.1965 1.6243 2.7365 H 1 UNK 0.0621
35 H11 0.1723 1.3309 -1.3234 H 1 UNK 0.0621
36 H12 0.9683 4.0432 2.6224 H 1 UNK 0.0618
37 H13 -0.0575 3.7493 -1.4432 H 1 UNK 0.0618
38 H14 0.3415 5.1028 0.5312 H 1 UNK 0.0618
39 H15 -0.6407 -2.3373 1.8770 H 1 UNK 0.0655
40 H16 -4.5520 -0.3185 -0.1684 H 1 UNK 0.0655
41 H17 -2.8546 -2.8255 2.7474 H 1 UNK 0.0619
42 H18 -4.8097 -1.8155 1.7243 H 1 UNK 0.0619
43 H19 -3.9620 0.3846 -2.5199 H 1 UNK 0.0694
44 H20 -3.0080 -1.0742 -2.5764 H 1 UNK 0.0694
45 H21 -2.1490 1.6169 -3.6084 H 1 UNK 0.0262
46 H22 -2.6710 0.2720 -4.5941 H 1 UNK 0.0262
47 H23 -1.1935 0.1553 -3.6687 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 5 1
2 1 9 1
3 2 6 1
4 2 13 1
5 3 16 1
6 3 22 1
7 4 7 1
8 4 8 1
9 5 6 1
10 5 7 1
11 6 10 1
12 8 9 1
13 10 11 ar
14 10 12 ar
15 11 14 ar
16 12 15 ar
17 13 16 ar
18 13 18 ar
19 14 17 ar
20 15 17 ar
21 16 19 ar
22 18 20 ar
23 19 21 ar
24 20 21 ar
25 22 23 1
26 4 24 1
27 4 25 1
28 5 26 1
29 6 27 1
30 7 28 1
31 7 29 1
32 8 30 1
33 8 31 1
34 9 32 1
35 9 33 1
36 11 34 1
37 12 35 1
38 14 36 1
39 15 37 1
40 17 38 1
41 18 39 1
42 19 40 1
43 20 41 1
44 21 42 1
45 22 43 1
46 22 44 1
47 23 45 1
48 23 46 1
49 23 47 1
@<TRIPOS>MOLECULE
FDBD00123
25 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.8127 -1.1334 0.0002 O.2 1 UNK -0.2133
2 N -1.6071 -1.7829 0.0002 N.am 1 UNK -0.1471
3 N1 4.2945 0.7462 0.0002 N.ar 1 UNK -0.2632
4 N2 -3.9076 2.4975 0.0001 N.1 1 UNK -0.1905
5 C 0.1529 -0.2051 -0.0003 C.2 1 UNK 0.0496
6 C1 -0.2543 -1.4946 0.0002 C.2 1 UNK 0.1833
7 C2 1.5749 0.1220 -0.0002 C.ar 1 UNK -0.0091
8 C3 -0.8575 0.8452 -0.0002 C.2 1 UNK -0.0208
9 C4 -2.1730 0.5855 -0.0001 C.2 1 UNK 0.1662
10 C5 0.6369 -2.7059 0.0005 C.3 1 UNK 0.0208
11 C6 -2.6189 -0.8402 -0.0005 C.2 1 UNK 0.4241
12 C7 2.2501 0.2774 1.2025 C.ar 1 UNK -0.0357
13 C8 2.2505 0.2767 -1.2027 C.ar 1 UNK -0.0357
14 C9 3.5996 0.5870 1.1488 C.ar 1 UNK 0.0281
15 C10 3.6000 0.5865 -1.1487 C.ar 1 UNK 0.0281
16 C11 -3.1282 1.6382 0.0000 C.1 1 UNK 0.1094
17 H -1.8697 -2.7317 0.0007 H 1 UNK 0.4472
18 H1 -0.5477 1.8296 -0.0002 H 1 UNK 0.0642
19 H2 0.0357 -3.5910 0.0009 H 1 UNK 0.0336
20 H3 1.2547 -2.6940 0.8741 H 1 UNK 0.0336
21 H4 1.2544 -2.6946 -0.8732 H 1 UNK 0.0336
22 H5 1.7636 0.1662 2.1058 H 1 UNK 0.0639
23 H6 1.7644 0.1648 -2.1061 H 1 UNK 0.0639
24 H7 4.1055 0.7032 2.0408 H 1 UNK 0.0830
25 H8 4.1062 0.7025 -2.0405 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 11 2
2 2 6 1
3 2 11 am
4 3 14 ar
5 3 15 ar
6 4 16 3
7 5 6 2
8 5 7 1
9 5 8 1
10 6 10 1
11 7 12 ar
12 7 13 ar
13 8 9 2
14 9 11 1
15 9 16 1
16 12 14 ar
17 13 15 ar
18 2 17 1
19 8 18 1
20 10 19 1
21 10 20 1
22 10 21 1
23 12 22 1
24 13 23 1
25 14 24 1
26 15 25 1
@<TRIPOS>MOLECULE
FDBD00124
32 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br 6.4111 -1.1883 -0.1109 Br 1 UNK -0.0913
2 Br1 -6.4089 1.1908 0.1283 Br 1 UNK -0.0913
3 O 3.0189 1.9221 -0.0530 O.2 1 UNK -0.2756
4 O1 -3.0101 -1.9128 0.1272 O.2 1 UNK -0.2756
5 N 1.3327 0.3682 0.3162 N.am 1 UNK -0.2985
6 N1 -1.3316 -0.3673 -0.3066 N.am 1 UNK -0.2985
7 C 0.2736 1.3797 0.3569 C.3 1 UNK 0.0305
8 C1 0.8776 -1.0029 0.5826 C.3 1 UNK 0.0305
9 C2 -0.8763 1.0036 -0.5737 C.3 1 UNK 0.0305
10 C3 -0.2724 -1.3788 -0.3481 C.3 1 UNK 0.0305
11 C4 2.6555 0.7541 0.1068 C.2 1 UNK 0.2164
12 C5 -2.6543 -0.7528 -0.0955 C.2 1 UNK 0.2164
13 C6 3.6828 -0.3490 0.0749 C.3 1 UNK 0.0337
14 C7 -3.6915 0.3404 -0.1458 C.3 1 UNK 0.0337
15 C8 5.0627 0.2192 -0.1591 C.3 1 UNK 0.0116
16 C9 -5.0699 -0.2264 0.0997 C.3 1 UNK 0.0116
17 H 0.6776 2.3221 0.0511 H 1 UNK 0.0480
18 H1 -0.1023 1.4404 1.3569 H 1 UNK 0.0480
19 H2 0.5454 -1.0720 1.5974 H 1 UNK 0.0480
20 H3 1.6923 -1.6754 0.4126 H 1 UNK 0.0480
21 H4 -1.6901 1.6808 -0.4183 H 1 UNK 0.0480
22 H5 -0.5337 1.0619 -1.5857 H 1 UNK 0.0480
23 H6 0.0982 -1.4569 -1.3488 H 1 UNK 0.0480
24 H7 -0.6805 -2.3141 -0.0262 H 1 UNK 0.0480
25 H8 3.4438 -1.0299 -0.7152 H 1 UNK 0.0366
26 H9 3.6733 -0.8578 1.0161 H 1 UNK 0.0366
27 H10 -3.6680 0.8040 -1.1099 H 1 UNK 0.0366
28 H11 -3.4728 1.0602 0.6151 H 1 UNK 0.0366
29 H12 5.0877 0.6958 -1.1168 H 1 UNK 0.0387
30 H13 5.2777 0.9256 0.6153 H 1 UNK 0.0387
31 H14 -5.3085 -0.9183 -0.6809 H 1 UNK 0.0387
32 H15 -5.0730 -0.7194 1.0494 H 1 UNK 0.0387
@<TRIPOS>BOND
1 1 15 1
2 2 16 1
3 3 11 2
4 4 12 2
5 5 7 1
6 5 8 1
7 5 11 am
8 6 9 1
9 6 10 1
10 6 12 am
11 7 9 1
12 8 10 1
13 11 13 1
14 12 14 1
15 13 15 1
16 14 16 1
17 7 17 1
18 7 18 1
19 8 19 1
20 8 20 1
21 9 21 1
22 9 22 1
23 10 23 1
24 10 24 1
25 13 25 1
26 13 26 1
27 14 27 1
28 14 28 1
29 15 29 1
30 15 30 1
31 16 31 1
32 16 32 1
@<TRIPOS>MOLECULE
FDBD00125
31 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6135 -2.1755 -1.2362 O.2 1 UNK -0.2742
2 O1 0.2788 0.8621 2.2319 O.2 1 UNK -0.2742
3 O2 -3.2579 1.5230 -0.6163 O.2 1 UNK -0.2520
4 N -1.8740 -0.2753 -0.9852 N.am 1 UNK -0.2390
5 N1 -1.4279 1.2425 0.7467 N.am 1 UNK -0.2390
6 C 0.2848 -0.4177 0.1722 C.3 1 UNK 0.1257
7 C1 1.2532 0.3475 -0.7475 C.3 1 UNK -0.0217
8 C2 1.0578 -1.5080 0.9283 C.3 1 UNK -0.0332
9 C3 2.3162 1.0626 0.1015 C.3 1 UNK -0.0519
10 C4 -0.7647 -1.0662 -0.7251 C.2 1 UNK 0.2357
11 C5 -0.2776 0.5921 1.1677 C.2 1 UNK 0.2357
12 C6 1.8642 -0.6168 -1.7625 C.3 1 UNK -0.0610
13 C7 0.1230 -2.3537 1.7634 C.3 1 UNK -0.0639
14 C8 3.2851 1.8991 -0.7219 C.3 1 UNK -0.0650
15 C9 -2.2474 0.8845 -0.3169 C.2 1 UNK 0.3122
16 H -2.4590 -0.5665 -1.7215 H 1 UNK 0.1591
17 H1 -1.6919 2.0429 1.2555 H 1 UNK 0.1591
18 H2 0.7285 1.0999 -1.2983 H 1 UNK 0.0313
19 H3 1.7784 -1.0453 1.5698 H 1 UNK 0.0277
20 H4 1.5432 -2.1398 0.2140 H 1 UNK 0.0277
21 H5 2.8758 0.3242 0.6368 H 1 UNK 0.0266
22 H6 1.7991 1.7319 0.7569 H 1 UNK 0.0266
23 H7 2.3992 -1.3863 -1.2462 H 1 UNK 0.0233
24 H8 2.5358 -0.0831 -2.4021 H 1 UNK 0.0233
25 H9 1.0856 -1.0565 -2.3502 H 1 UNK 0.0233
26 H10 -0.3705 -1.7349 2.4834 H 1 UNK 0.0230
27 H11 0.6837 -3.1118 2.2692 H 1 UNK 0.0230
28 H12 -0.6057 -2.8129 1.1285 H 1 UNK 0.0230
29 H13 3.8240 1.2633 -1.3930 H 1 UNK 0.0230
30 H14 3.9735 2.3935 -0.0688 H 1 UNK 0.0230
31 H15 2.7390 2.6285 -1.2828 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 10 2
2 2 11 2
3 3 15 2
4 4 10 am
5 4 15 am
6 5 11 am
7 5 15 am
8 6 7 1
9 6 8 1
10 6 10 1
11 6 11 1
12 7 9 1
13 7 12 1
14 8 13 1
15 9 14 1
16 4 16 1
17 5 17 1
18 7 18 1
19 8 19 1
20 8 20 1
21 9 21 1
22 9 22 1
23 12 23 1
24 12 24 1
25 12 25 1
26 13 26 1
27 13 27 1
28 13 28 1
29 14 29 1
30 14 30 1
31 14 31 1
@<TRIPOS>MOLECULE
FDBD00126
34 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.8987 -2.8388 -1.5122 O.2 1 UNK -0.2131
2 N 0.2499 1.0086 -0.0601 N.ar 1 UNK -0.1493
3 N1 -0.8543 -1.7140 -0.6317 N.ar 1 UNK -0.1625
4 N2 -1.9407 1.5809 0.6821 N.ar 1 UNK -0.1892
5 N3 2.4581 0.8732 0.8178 N.ar 1 UNK -0.1941
6 C 0.4841 2.4797 -0.2277 C.3 1 UNK 0.1653
7 C1 0.0329 3.1698 -1.4598 C.3 1 UNK 0.0160
8 C2 1.4961 2.9676 -1.1953 C.3 1 UNK 0.0160
9 C3 -1.0920 0.6195 0.2036 C.ar 1 UNK 0.3796
10 C4 1.4004 0.2312 0.2331 C.ar 1 UNK 0.3241
11 C5 -1.5749 -0.6623 -0.0503 C.ar 1 UNK 0.3048
12 C6 1.4913 -1.1263 -0.0588 C.ar 1 UNK 0.1814
13 C7 -2.9368 -0.9290 0.1845 C.ar 1 UNK 0.0308
14 C8 0.4919 -1.9168 -0.8002 C.ar 1 UNK 0.4290
15 C9 2.6679 -1.8164 0.2925 C.ar 1 UNK -0.0352
16 C10 -3.7829 0.0460 0.6852 C.ar 1 UNK -0.0340
17 C11 -3.2361 1.2833 0.9172 C.ar 1 UNK 0.0348
18 C12 3.5707 0.1814 1.1425 C.ar 1 UNK 0.0341
19 C13 -3.5465 -2.2750 -0.0711 C.3 1 UNK -0.0331
20 C14 3.7222 -1.1625 0.9086 C.ar 1 UNK -0.0423
21 H -1.4174 -2.4407 -0.9839 H 1 UNK 0.4571
22 H1 0.3147 2.6223 0.8191 H 1 UNK 0.1069
23 H2 -0.3922 4.1499 -1.4002 H 1 UNK 0.0332
24 H3 -0.6332 2.9314 -2.2625 H 1 UNK 0.0332
25 H4 2.0558 2.2703 -1.7830 H 1 UNK 0.0332
26 H5 2.3527 3.6064 -1.1402 H 1 UNK 0.0332
27 H6 2.7457 -2.8249 0.0877 H 1 UNK 0.0630
28 H7 -4.7784 -0.1486 0.8751 H 1 UNK 0.0637
29 H8 -3.8478 2.0255 1.2913 H 1 UNK 0.0832
30 H9 4.3489 0.6901 1.5905 H 1 UNK 0.0832
31 H10 -2.7991 -2.9382 -0.4538 H 1 UNK 0.0280
32 H11 -4.3373 -2.1785 -0.7854 H 1 UNK 0.0280
33 H12 -3.9381 -2.6687 0.8435 H 1 UNK 0.0280
34 H13 4.5829 -1.6633 1.1796 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 14 2
2 2 6 1
3 2 9 ar
4 2 10 ar
5 3 11 ar
6 3 14 ar
7 4 9 ar
8 4 17 ar
9 5 10 ar
10 5 18 ar
11 6 7 1
12 6 8 1
13 7 8 1
14 9 11 ar
15 10 12 ar
16 11 13 ar
17 12 14 ar
18 12 15 ar
19 13 16 ar
20 13 19 1
21 15 20 ar
22 16 17 ar
23 18 20 ar
24 3 21 1
25 6 22 1
26 7 23 1
27 7 24 1
28 8 25 1
29 8 26 1
30 15 27 1
31 16 28 1
32 17 29 1
33 18 30 1
34 19 31 1
35 19 32 1
36 19 33 1
37 20 34 1
@<TRIPOS>MOLECULE
FDBD00127
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.6805 -2.6040 -1.8562 Cl 1 UNK -0.0828
2 Cl1 -3.1885 0.9690 2.2854 Cl 1 UNK -0.0831
3 Cl2 7.0696 -1.2088 0.9261 Cl 1 UNK -0.0835
4 Cl3 -7.4627 -0.2493 -0.7509 Cl 1 UNK -0.0835
5 O -0.9196 -0.6715 0.0493 O.2 1 UNK -0.3886
6 N 0.8126 2.0233 -0.8993 N.4 1 UNK -0.1818
7 N1 0.3920 -0.9761 0.4264 N.2 1 UNK -0.0822
8 N2 1.4295 4.0639 -0.3556 N.4 1 UNK -0.3096
9 C 0.9069 0.6506 -1.4010 C.3 1 UNK 0.1975
10 C1 1.2921 -0.3459 -0.2951 C.2 1 UNK 0.1531
11 C2 2.7042 -0.5847 -0.0222 C.3 1 UNK 0.0240
12 C3 3.4238 -1.5846 -0.6766 C.3 1 UNK 0.0515
13 C4 3.3344 0.2216 0.9257 C.3 1 UNK -0.0498
14 C5 -0.3035 2.6037 -0.4003 C.3 1 UNK 0.1890
15 C6 -3.2171 -1.0884 0.4992 C.3 1 UNK 0.0106
16 C7 -1.8018 -1.4011 0.8874 C.3 1 UNK 0.1443
17 C8 1.8289 2.9175 -0.8598 C.3 1 UNK 0.2457
18 C9 4.7735 -1.7781 -0.3829 C.3 1 UNK -0.0244
19 C10 4.6841 0.0280 1.2192 C.3 1 UNK -0.0427
20 C11 0.1012 3.8748 -0.0666 C.3 1 UNK 0.0703
21 C12 5.4037 -0.9719 0.5650 C.3 1 UNK 0.0424
22 C13 -3.9141 -0.0351 1.0836 C.3 1 UNK 0.0488
23 C14 -3.8230 -1.8842 -0.4689 C.3 1 UNK -0.0525
24 C15 -5.2287 0.2249 0.6967 C.3 1 UNK -0.0247
25 C16 -5.1376 -1.6241 -0.8556 C.3 1 UNK -0.0429
26 C17 -5.8406 -0.5696 -0.2728 C.3 1 UNK 0.0424
27 H 1.9649 4.8782 -0.2161 H 1 UNK 0.1705
28 H1 1.6492 0.6151 -2.1708 H 1 UNK 0.1103
29 H2 -0.0555 0.3705 -1.7754 H 1 UNK 0.1103
30 H3 2.8020 0.9613 1.4098 H 1 UNK 0.0625
31 H4 -1.2422 2.1880 -0.2946 H 1 UNK 0.1392
32 H5 -1.6399 -1.1221 1.9076 H 1 UNK 0.0775
33 H6 -1.6204 -2.4498 0.7764 H 1 UNK 0.0775
34 H7 2.7898 2.7244 -1.1828 H 1 UNK 0.1598
35 H8 5.3060 -2.5178 -0.8670 H 1 UNK 0.0647
36 H9 5.1504 0.6246 1.9204 H 1 UNK 0.0632
37 H10 -0.5137 4.5929 0.3472 H 1 UNK 0.0869
38 H11 -3.3014 -2.6639 -0.8990 H 1 UNK 0.0622
39 H12 -5.7487 1.0052 1.1278 H 1 UNK 0.0647
40 H13 -5.5903 -2.2119 -1.5730 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 12 1
2 2 22 1
3 3 21 1
4 4 26 1
5 5 7 1
6 5 16 1
7 6 9 1
8 6 14 1
9 6 17 1
10 7 10 2
11 8 17 1
12 8 20 1
13 9 10 1
14 10 11 1
15 11 12 1
16 11 13 1
17 12 18 1
18 13 19 1
19 14 20 1
20 15 16 1
21 15 22 1
22 15 23 1
23 18 21 1
24 19 21 1
25 22 24 1
26 23 25 1
27 24 26 1
28 25 26 1
29 8 27 1
30 9 28 1
31 9 29 1
32 13 30 1
33 14 31 1
34 16 32 1
35 16 33 1
36 17 34 1
37 18 35 1
38 19 36 1
39 20 37 1
40 23 38 1
41 24 39 1
42 25 40 1
@<TRIPOS>MOLECULE
FDBD00128
57 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.4875 2.7517 1.0232 Cl 1 UNK -0.1211
2 O 3.0845 0.2946 1.8066 O.3 1 UNK -0.3802
3 O1 -0.2415 -2.3584 -1.2392 O.3 1 UNK -0.3914
4 O2 5.2903 0.0199 -0.5409 O.2 1 UNK -0.2919
5 O3 5.6989 -2.2911 0.9058 O.3 1 UNK -0.3874
6 O4 -6.2465 -0.1373 1.5880 O.2 1 UNK -0.2879
7 C 1.8192 -0.2556 -0.2569 C.3 1 UNK 0.0094
8 C1 0.8949 0.9718 -0.0991 C.3 1 UNK -0.0276
9 C2 -0.5102 0.7742 -0.6979 C.3 1 UNK -0.0148
10 C3 -1.2060 -0.4521 -0.0004 C.3 1 UNK 0.0020
11 C4 3.1165 0.3218 0.3847 C.3 1 UNK 0.1340
12 C5 1.7477 2.1351 -0.6050 C.3 1 UNK -0.0437
13 C6 1.1556 -1.4242 0.5005 C.3 1 UNK -0.0178
14 C7 3.1975 1.7683 -0.1900 C.3 1 UNK -0.0071
15 C8 -0.2846 -1.7165 0.0272 C.3 1 UNK 0.0600
16 C9 -2.6773 -0.6904 -0.5378 C.3 1 UNK 0.0132
17 C10 -1.3760 2.0597 -0.6349 C.3 1 UNK 0.0411
18 C11 2.0874 -0.6399 -1.7383 C.3 1 UNK -0.0562
19 C12 -2.7880 1.8091 -1.1665 C.3 1 UNK -0.0139
20 C13 -3.4312 0.6408 -0.4585 C.2 1 UNK -0.0546
21 C14 4.3534 -0.4700 0.0881 C.2 1 UNK 0.1904
22 C15 3.8004 2.8031 0.7557 C.3 1 UNK -0.0594
23 C16 -2.7434 -1.1803 -2.0030 C.3 1 UNK -0.0520
24 C17 -3.3648 -1.7614 0.2974 C.2 1 UNK -0.0701
25 C18 -4.5742 0.8122 0.2244 C.2 1 UNK -0.0148
26 C19 4.3783 -1.8932 0.6037 C.3 1 UNK 0.1052
27 C20 -4.4997 -1.5961 0.9838 C.2 1 UNK -0.0180
28 C21 -5.1938 -0.2958 0.9793 C.2 1 UNK 0.1787
29 H 2.3100 0.7860 2.1220 H 1 UNK 0.2108
30 H1 -1.1453 -2.5432 -1.5389 H 1 UNK 0.2098
31 H2 5.6945 -3.2039 1.2340 H 1 UNK 0.2100
32 H3 0.5957 1.1703 0.9088 H 1 UNK 0.0310
33 H4 -0.4048 0.5620 -1.7413 H 1 UNK 0.0322
34 H5 -1.3445 -0.2105 1.0327 H 1 UNK 0.0340
35 H6 1.4444 3.0530 -0.1464 H 1 UNK 0.0272
36 H7 1.6523 2.2786 -1.6610 H 1 UNK 0.0272
37 H8 1.1286 -1.1823 1.5425 H 1 UNK 0.0297
38 H9 1.7380 -2.3005 0.3061 H 1 UNK 0.0297
39 H10 3.8757 1.7839 -1.0174 H 1 UNK 0.0330
40 H11 -0.7322 -2.3687 0.7478 H 1 UNK 0.0596
41 H12 -0.8764 2.7713 -1.2584 H 1 UNK 0.0471
42 H13 2.5470 0.1841 -2.2429 H 1 UNK 0.0236
43 H14 1.1615 -0.8801 -2.2177 H 1 UNK 0.0236
44 H15 2.7384 -1.4883 -1.7744 H 1 UNK 0.0236
45 H16 -2.7355 1.5980 -2.2142 H 1 UNK 0.0325
46 H17 -3.3796 2.6831 -0.9904 H 1 UNK 0.0325
47 H18 3.1966 2.8764 1.6360 H 1 UNK 0.0233
48 H19 3.8361 3.7545 0.2674 H 1 UNK 0.0233
49 H20 4.7913 2.5040 1.0268 H 1 UNK 0.0233
50 H21 -2.2719 -0.4621 -2.6408 H 1 UNK 0.0241
51 H22 -3.7663 -1.2984 -2.2938 H 1 UNK 0.0241
52 H23 -2.2377 -2.1194 -2.0882 H 1 UNK 0.0241
53 H24 -2.9182 -2.6909 0.3369 H 1 UNK 0.0582
54 H25 -5.0298 1.7382 0.2218 H 1 UNK 0.0655
55 H26 3.7810 -1.9566 1.4892 H 1 UNK 0.0637
56 H27 3.9885 -2.5406 -0.1538 H 1 UNK 0.0637
57 H28 -4.8929 -2.3847 1.5209 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 17 1
2 2 11 1
3 3 15 1
4 4 21 2
5 5 26 1
6 6 28 2
7 7 8 1
8 7 11 1
9 7 13 1
10 7 18 1
11 8 9 1
12 8 12 1
13 9 10 1
14 9 17 1
15 10 15 1
16 10 16 1
17 11 14 1
18 11 21 1
19 12 14 1
20 13 15 1
21 14 22 1
22 16 20 1
23 16 23 1
24 16 24 1
25 17 19 1
26 19 20 1
27 20 25 2
28 21 26 1
29 24 27 2
30 25 28 1
31 27 28 1
32 2 29 1
33 3 30 1
34 5 31 1
35 8 32 1
36 9 33 1
37 10 34 1
38 12 35 1
39 12 36 1
40 13 37 1
41 13 38 1
42 14 39 1
43 15 40 1
44 17 41 1
45 18 42 1
46 18 43 1
47 18 44 1
48 19 45 1
49 19 46 1
50 22 47 1
51 22 48 1
52 22 49 1
53 23 50 1
54 23 51 1
55 23 52 1
56 24 53 1
57 25 54 1
58 26 55 1
59 26 56 1
60 27 57 1
@<TRIPOS>MOLECULE
FDBD00129
32 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.6378 -0.2416 -1.9532 O.2 1 UNK -0.2742
2 O1 0.9371 0.7971 1.8338 O.2 1 UNK -0.2742
3 O2 0.3367 -3.5601 0.5259 O.2 1 UNK -0.2520
4 N -0.5687 -1.8913 -0.7706 N.am 1 UNK -0.2390
5 N1 0.7169 -1.3724 1.1215 N.am 1 UNK -0.2390
6 C 0.1112 0.4395 -0.4179 C.3 1 UNK 0.1270
7 C1 -0.6099 1.7900 -0.2980 C.3 1 UNK -0.0279
8 C2 -1.9470 1.6944 0.4462 C.3 1 UNK -0.0453
9 C3 1.3554 0.6047 -1.3089 C.3 1 UNK -0.0125
10 C4 -0.8029 -0.5670 -1.1094 C.2 1 UNK 0.2357
11 C5 0.6023 0.0000 0.9578 C.2 1 UNK 0.2357
12 C6 -2.9191 0.7161 -0.2147 C.3 1 UNK -0.0626
13 C7 -1.6925 1.2711 1.8949 C.3 1 UNK -0.0626
14 C8 2.3450 1.5222 -0.6714 C.2 1 UNK -0.0897
15 C9 0.1868 -2.3584 0.2981 C.2 1 UNK 0.3122
16 C10 3.5864 1.1555 -0.3339 C.2 1 UNK -0.1026
17 H -0.9816 -2.5729 -1.3487 H 1 UNK 0.1591
18 H1 1.2281 -1.6809 1.9042 H 1 UNK 0.1591
19 H2 -0.7944 2.1660 -1.2826 H 1 UNK 0.0282
20 H3 0.0239 2.4408 0.2674 H 1 UNK 0.0282
21 H4 -2.4032 2.6617 0.4134 H 1 UNK 0.0296
22 H5 1.0591 1.0100 -2.2538 H 1 UNK 0.0322
23 H6 1.8121 -0.3538 -1.4419 H 1 UNK 0.0322
24 H7 -2.4985 -0.2677 -0.2023 H 1 UNK 0.0232
25 H8 -3.0944 1.0164 -1.2266 H 1 UNK 0.0232
26 H9 -3.8445 0.7152 0.3225 H 1 UNK 0.0232
27 H10 -1.2367 0.3031 1.9088 H 1 UNK 0.0232
28 H11 -2.6215 1.2355 2.4245 H 1 UNK 0.0232
29 H12 -1.0413 1.9787 2.3641 H 1 UNK 0.0232
30 H13 2.0553 2.4941 -0.4802 H 1 UNK 0.0567
31 H14 3.9059 0.1905 -0.5122 H 1 UNK 0.0532
32 H15 4.2246 1.8376 0.1048 H 1 UNK 0.0532
@<TRIPOS>BOND
1 1 10 2
2 2 11 2
3 3 15 2
4 4 10 am
5 4 15 am
6 5 11 am
7 5 15 am
8 6 7 1
9 6 9 1
10 6 10 1
11 6 11 1
12 7 8 1
13 8 12 1
14 8 13 1
15 9 14 1
16 14 16 2
17 4 17 1
18 5 18 1
19 7 19 1
20 7 20 1
21 8 21 1
22 9 22 1
23 9 23 1
24 12 24 1
25 12 25 1
26 12 26 1
27 13 27 1
28 13 28 1
29 13 29 1
30 14 30 1
31 16 31 1
32 16 32 1
@<TRIPOS>MOLECULE
FDBD00130
32 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 1.6330 3.3744 0.3086 Cl 1 UNK -0.0408
2 O -1.7996 0.0059 -0.9620 O.3 1 UNK -0.3114
3 O1 -4.3416 -1.3596 0.1353 O.3 1 UNK -0.3888
4 O2 -2.1398 2.7706 -0.7255 O.3 1 UNK -0.3924
5 N 0.0048 -1.3461 -0.2243 N.ar 1 UNK -0.1358
6 N1 2.0188 -2.3091 -0.1868 N.ar 1 UNK -0.2989
7 N2 0.6561 0.9811 0.0280 N.ar 1 UNK -0.1537
8 N3 3.0795 1.2132 0.1989 N.ar 1 UNK -0.2004
9 N4 4.5592 -0.6652 0.1181 N.pl3 1 UNK -0.3412
10 C -1.4462 -1.2216 -0.3011 C.3 1 UNK 0.2717
11 C1 -3.4150 -0.4529 0.7289 C.3 1 UNK 0.0923
12 C2 -2.1460 -1.2088 1.0502 C.3 1 UNK 0.0658
13 C3 -2.9596 0.5656 -0.3108 C.3 1 UNK 0.1144
14 C4 -2.5562 1.8965 0.3088 C.3 1 UNK 0.0731
15 C5 0.9108 -0.3318 -0.0760 C.ar 1 UNK 0.3381
16 C6 0.7219 -2.5141 -0.2854 C.ar 1 UNK 0.2498
17 C7 2.1511 -0.9496 -0.0555 C.ar 1 UNK 0.1770
18 C8 3.2622 -0.1247 0.0880 C.ar 1 UNK 0.1514
19 C9 1.8066 1.6761 0.1625 C.ar 1 UNK 0.2299
20 H -4.6303 -2.0067 0.7977 H 1 UNK 0.2099
21 H1 -1.8798 3.6233 -0.3431 H 1 UNK 0.2095
22 H2 2.7361 -2.9832 -0.2036 H 1 UNK 0.1712
23 H3 5.3377 -0.0713 0.2201 H 1 UNK 0.1438
24 H4 4.6892 -1.6377 0.0372 H 1 UNK 0.1438
25 H5 -1.7693 -2.0887 -0.8383 H 1 UNK 0.1416
26 H6 -3.8838 -0.0034 1.5792 H 1 UNK 0.0623
27 H7 -1.5628 -0.6971 1.7870 H 1 UNK 0.0383
28 H8 -2.3120 -2.1817 1.4634 H 1 UNK 0.0383
29 H9 -3.7706 0.7567 -0.9821 H 1 UNK 0.0647
30 H10 -3.3916 2.3214 0.8250 H 1 UNK 0.0584
31 H11 -1.7571 1.7477 1.0046 H 1 UNK 0.0584
32 H12 0.2938 -3.4466 -0.3960 H 1 UNK 0.1600
@<TRIPOS>BOND
1 1 19 1
2 2 10 1
3 2 13 1
4 3 11 1
5 4 14 1
6 5 10 1
7 5 15 ar
8 5 16 ar
9 6 16 ar
10 6 17 ar
11 7 15 ar
12 7 19 ar
13 8 18 ar
14 8 19 ar
15 9 18 1
16 10 12 1
17 11 12 1
18 11 13 1
19 13 14 1
20 15 17 ar
21 17 18 ar
22 3 20 1
23 4 21 1
24 6 22 1
25 9 23 1
26 9 24 1
27 10 25 1
28 11 26 1
29 12 27 1
30 12 28 1
31 13 29 1
32 14 30 1
33 14 31 1
34 16 32 1
@<TRIPOS>MOLECULE
FDBD00131
66 68 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.4972 2.5115 -1.1596 O.3 1 UNK -0.3831
2 O1 -4.8161 -0.0367 -0.2796 O.3 1 UNK -0.4855
3 O2 3.6118 2.2189 -0.5905 O.2 1 UNK -0.2696
4 O3 -2.8289 -1.5111 -1.5539 O.3 1 UNK -0.4915
5 N -1.9315 1.9966 -0.2847 N.4 1 UNK 0.2446
6 N1 0.8472 2.4012 0.4040 N.4 1 UNK 0.2492
7 N2 3.5354 0.3562 0.8366 N.am 1 UNK -0.2807
8 C -0.8541 1.3891 -1.0756 C.3 1 UNK 0.0096
9 C1 -1.4728 3.2489 0.3288 C.3 1 UNK 0.0096
10 C2 0.3887 1.1496 -0.2115 C.3 1 UNK 0.0099
11 C3 -0.2306 3.0091 1.1940 C.3 1 UNK 0.0099
12 C4 -3.1154 2.2261 -1.1102 C.3 1 UNK -0.0016
13 C5 2.0301 2.1703 1.2308 C.3 1 UNK 0.0467
14 C6 -4.3914 2.3266 -0.2710 C.3 1 UNK 0.1285
15 C7 -4.6542 1.0866 0.5808 C.3 1 UNK 0.1206
16 C8 3.1479 1.6100 0.3683 C.2 1 UNK 0.2624
17 C9 4.5402 -0.4896 0.3094 C.ar 1 UNK 0.0394
18 C10 -4.4223 -1.2516 0.2141 C.ar 1 UNK 0.1620
19 C11 5.8614 -0.0472 0.2448 C.ar 1 UNK -0.0290
20 C12 4.2093 -1.7665 -0.1449 C.ar 1 UNK -0.0290
21 C13 6.8517 -0.8814 -0.2739 C.ar 1 UNK -0.0571
22 C14 5.1997 -2.6006 -0.6635 C.ar 1 UNK -0.0571
23 C15 -3.4266 -1.9887 -0.4270 C.ar 1 UNK 0.1615
24 C16 6.2472 1.3151 0.7234 C.3 1 UNK -0.0379
25 C17 2.8031 -2.2694 -0.0883 C.3 1 UNK -0.0379
26 C18 -5.0261 -1.7512 1.3681 C.ar 1 UNK -0.0163
27 C19 6.5208 -2.1581 -0.7281 C.ar 1 UNK -0.0611
28 C20 -3.0347 -3.2253 0.0861 C.ar 1 UNK -0.0163
29 C21 -4.6340 -2.9877 1.8811 C.ar 1 UNK -0.0581
30 C22 -3.6385 -3.7247 1.2401 C.ar 1 UNK -0.0581
31 C23 -1.8204 -2.3261 -2.1480 C.3 1 UNK 0.0790
32 H -5.3437 3.2969 -1.7077 H 1 UNK 0.2102
33 H1 -2.1881 1.3488 0.4602 H 1 UNK 0.2039
34 H2 1.1049 3.0495 -0.3401 H 1 UNK 0.2043
35 H3 3.0540 0.0193 1.6265 H 1 UNK 0.1550
36 H4 -0.5992 2.0442 -1.8823 H 1 UNK 0.0868
37 H5 -1.1953 0.4478 -1.4529 H 1 UNK 0.0868
38 H6 -2.2551 3.6465 0.9410 H 1 UNK 0.0868
39 H7 -1.2206 3.9391 -0.4489 H 1 UNK 0.0868
40 H8 0.1495 0.4471 0.5593 H 1 UNK 0.0868
41 H9 1.1705 0.7684 -0.8347 H 1 UNK 0.0868
42 H10 0.1082 3.9445 1.5878 H 1 UNK 0.0868
43 H11 -0.4907 2.3418 1.9890 H 1 UNK 0.0868
44 H12 -3.2185 1.4138 -1.7990 H 1 UNK 0.0841
45 H13 -2.9843 3.1558 -1.6233 H 1 UNK 0.0841
46 H14 1.7930 1.4717 2.0058 H 1 UNK 0.0913
47 H15 2.3457 3.0942 1.6685 H 1 UNK 0.0913
48 H16 -4.2689 3.1496 0.4017 H 1 UNK 0.0681
49 H17 -3.8263 0.9198 1.2377 H 1 UNK 0.0725
50 H18 -5.5401 1.2279 1.1641 H 1 UNK 0.0725
51 H19 7.8292 -0.5540 -0.3216 H 1 UNK 0.0621
52 H20 4.9549 -3.5452 -0.9994 H 1 UNK 0.0621
53 H21 5.3795 1.8239 1.0883 H 1 UNK 0.0278
54 H22 6.6722 1.8705 -0.0864 H 1 UNK 0.0278
55 H23 6.9661 1.2261 1.5109 H 1 UNK 0.0278
56 H24 2.1712 -1.5151 0.3321 H 1 UNK 0.0278
57 H25 2.7629 -3.1484 0.5206 H 1 UNK 0.0278
58 H26 2.4684 -2.5048 -1.0770 H 1 UNK 0.0278
59 H27 -5.7629 -1.2060 1.8423 H 1 UNK 0.0655
60 H28 7.2535 -2.7752 -1.1119 H 1 UNK 0.0618
61 H29 -2.2980 -3.7707 -0.3881 H 1 UNK 0.0655
62 H30 -5.0806 -3.3571 2.7350 H 1 UNK 0.0619
63 H31 -3.3486 -4.6396 1.6196 H 1 UNK 0.0619
64 H32 -1.4352 -1.8386 -3.0191 H 1 UNK 0.0660
65 H33 -2.2416 -3.2701 -2.4244 H 1 UNK 0.0660
66 H34 -1.0277 -2.4810 -1.4462 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 14 1
2 2 15 1
3 2 18 1
4 3 16 2
5 4 23 1
6 4 31 1
7 5 8 1
8 5 9 1
9 5 12 1
10 6 10 1
11 6 11 1
12 6 13 1
13 7 16 am
14 7 17 1
15 8 10 1
16 9 11 1
17 12 14 1
18 13 16 1
19 14 15 1
20 17 19 ar
21 17 20 ar
22 18 23 ar
23 18 26 ar
24 19 21 ar
25 19 24 1
26 20 22 ar
27 20 25 1
28 21 27 ar
29 22 27 ar
30 23 28 ar
31 26 29 ar
32 28 30 ar
33 29 30 ar
34 1 32 1
35 5 33 1
36 6 34 1
37 7 35 1
38 8 36 1
39 8 37 1
40 9 38 1
41 9 39 1
42 10 40 1
43 10 41 1
44 11 42 1
45 11 43 1
46 12 44 1
47 12 45 1
48 13 46 1
49 13 47 1
50 14 48 1
51 15 49 1
52 15 50 1
53 21 51 1
54 22 52 1
55 24 53 1
56 24 54 1
57 24 55 1
58 25 56 1
59 25 57 1
60 25 58 1
61 26 59 1
62 27 60 1
63 28 61 1
64 29 62 1
65 30 63 1
66 31 64 1
67 31 65 1
68 31 66 1
@<TRIPOS>MOLECULE
FDBD00132
17 17 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.3114 -2.0941 -0.1392 O.3 1 UNK -0.5061
2 O1 1.9128 1.9352 -0.5015 O.co2 1 UNK -0.5445
3 O2 2.8286 0.1158 0.5070 O.co2 1 UNK -0.5445
4 N -2.9941 1.4185 0.1268 N.pl3 1 UNK -0.3579
5 C 0.4866 0.1530 0.0197 C.ar 1 UNK 0.0405
6 C1 -1.8993 0.5319 0.0587 C.ar 1 UNK 0.0254
7 C2 -0.5965 1.0297 0.0852 C.ar 1 UNK -0.0287
8 C3 0.2667 -1.2214 -0.0722 C.ar 1 UNK 0.1258
9 C4 -2.1192 -0.8423 -0.0332 C.ar 1 UNK -0.0376
10 C5 -1.0362 -1.7190 -0.0986 C.ar 1 UNK -0.0178
11 C6 1.8391 0.6926 0.0473 C.2 1 UNK 0.0752
12 H 2.1916 -1.7733 -0.1224 H 1 UNK 0.2922
13 H1 -2.8387 2.3885 0.1917 H 1 UNK 0.1423
14 H2 -3.9137 1.0674 0.1095 H 1 UNK 0.1423
15 H3 -0.4339 2.0465 0.1533 H 1 UNK 0.0643
16 H4 -3.0831 -1.2105 -0.0528 H 1 UNK 0.0637
17 H5 -1.1989 -2.7358 -0.1665 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 8 1
2 2 11 ar
3 3 11 ar
4 4 6 1
5 5 7 ar
6 5 8 ar
7 5 11 1
8 6 7 ar
9 6 9 ar
10 8 10 ar
11 9 10 ar
12 1 12 1
13 4 13 1
14 4 14 1
15 7 15 1
16 9 16 1
17 10 17 1
@<TRIPOS>MOLECULE
FDBD00133
49 52 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 3.7850 -4.8909 -1.0754 C.3 1 UNK -0.0183
2 C1 6.1152 -5.3623 -0.1247 C.3 1 UNK 0.0701
3 C2 5.4037 -5.3505 1.2503 C.3 1 UNK 0.0169
4 C3 3.8817 -5.5847 1.1104 C.3 1 UNK -0.0183
5 N 3.2985 -4.5298 0.2659 N.4 1 UNK 0.2375
6 C4 5.2973 -4.5819 -1.1793 C.3 1 UNK 0.0169
7 C5 3.6155 -6.8794 0.3167 C.3 1 UNK -0.0045
8 C6 3.5466 -6.4124 -1.1520 C.3 1 UNK -0.0045
9 C7 7.0050 -7.5223 0.3455 C.3 1 UNK 0.1090
10 O 6.2940 -6.7075 -0.5983 O.3 1 UNK -0.3637
11 C8 8.4654 -7.1031 0.4868 C.ar 1 UNK -0.0145
12 C9 6.9315 -8.9835 -0.0825 C.ar 1 UNK -0.0145
13 C10 8.9977 -6.8721 1.7576 C.ar 1 UNK -0.0558
14 C11 10.3318 -6.4806 1.8945 C.ar 1 UNK -0.0614
15 C12 11.1332 -6.3216 0.7609 C.ar 1 UNK -0.0617
16 C13 10.6013 -6.5552 -0.5099 C.ar 1 UNK -0.0614
17 C14 9.2671 -6.9464 -0.6471 C.ar 1 UNK -0.0558
18 C15 6.5279 -9.9531 0.8388 C.ar 1 UNK -0.0558
19 C16 6.4574 -11.2946 0.4548 C.ar 1 UNK -0.0614
20 C17 6.7904 -11.6662 -0.8505 C.ar 1 UNK -0.0617
21 C18 7.1932 -10.6963 -1.7722 C.ar 1 UNK -0.0614
22 C19 7.2629 -9.3547 -1.3885 C.ar 1 UNK -0.0558
23 C20 3.6327 -3.1576 0.6865 C.3 1 UNK -0.0426
24 H 3.2973 -4.3544 -1.8623 H 1 UNK 0.0852
25 H1 7.0682 -4.8953 0.0115 H 1 UNK 0.0600
26 H2 5.5668 -4.4014 1.7167 H 1 UNK 0.0345
27 H3 5.8097 -6.1442 1.8420 H 1 UNK 0.0345
28 H4 3.4707 -5.6129 2.0979 H 1 UNK 0.0852
29 H5 2.2806 -4.4968 0.3215 H 1 UNK 0.2036
30 H6 5.4480 -3.5334 -1.0283 H 1 UNK 0.0345
31 H7 5.6327 -4.8821 -2.1500 H 1 UNK 0.0345
32 H8 2.6907 -7.3259 0.6172 H 1 UNK 0.0322
33 H9 4.3693 -7.6218 0.4768 H 1 UNK 0.0322
34 H10 4.3064 -6.8868 -1.7373 H 1 UNK 0.0322
35 H11 2.6153 -6.6589 -1.6177 H 1 UNK 0.0322
36 H12 6.5386 -7.3913 1.2995 H 1 UNK 0.0697
37 H13 8.4058 -6.9906 2.5947 H 1 UNK 0.0621
38 H14 10.7254 -6.3088 2.8329 H 1 UNK 0.0618
39 H15 12.1184 -6.0315 0.8623 H 1 UNK 0.0618
40 H16 11.1938 -6.4388 -1.3468 H 1 UNK 0.0618
41 H17 8.8738 -7.1196 -1.5854 H 1 UNK 0.0621
42 H18 6.2819 -9.6785 1.8027 H 1 UNK 0.0621
43 H19 6.1594 -12.0111 1.1351 H 1 UNK 0.0618
44 H20 6.7388 -12.6572 -1.1338 H 1 UNK 0.0618
45 H21 7.4391 -10.9709 -2.7361 H 1 UNK 0.0618
46 H22 7.5591 -8.6379 -2.0693 H 1 UNK 0.0621
47 H23 4.6952 -3.0312 0.6795 H 1 UNK 0.0778
48 H24 3.2597 -2.9866 1.6747 H 1 UNK 0.0778
49 H25 3.1859 -2.4586 0.0107 H 1 UNK 0.0778
@<TRIPOS>BOND
1 6 1 1
2 1 8 1
3 2 3 1
4 10 2 1
5 3 4 1
6 4 5 1
7 4 7 1
8 1 5 1
9 5 23 1
10 2 6 1
11 8 7 1
12 9 11 1
13 9 12 1
14 10 9 1
15 11 13 ar
16 12 18 ar
17 13 14 ar
18 14 15 ar
19 15 16 ar
20 16 17 ar
21 17 11 ar
22 18 19 ar
23 19 20 ar
24 20 21 ar
25 21 22 ar
26 22 12 ar
27 1 24 1
28 2 25 1
29 3 26 1
30 3 27 1
31 4 28 1
32 5 29 1
33 6 30 1
34 6 31 1
35 7 32 1
36 7 33 1
37 8 34 1
38 8 35 1
39 9 36 1
40 13 37 1
41 14 38 1
42 15 39 1
43 16 40 1
44 17 41 1
45 18 42 1
46 19 43 1
47 20 44 1
48 21 45 1
49 22 46 1
50 23 47 1
51 23 48 1
52 23 49 1
@<TRIPOS>MOLECULE
FDBD00134
50 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -3.7598 -3.2474 0.7298 Cl 1 UNK -0.0832
2 S 6.9150 -1.2788 -0.2655 S.2 1 UNK 0.0138
3 O -8.1804 2.5521 -0.6990 O.2 1 UNK -0.2751
4 N 0.3209 -1.2915 -0.0968 N.4 1 UNK 0.2377
5 N1 3.1422 -0.8571 -0.1988 N.pl3 1 UNK -0.3040
6 N2 5.3471 -1.8078 -0.3286 N.ar 1 UNK -0.1944
7 N3 -7.2498 0.4283 -0.3103 N.am 1 UNK -0.2849
8 C 0.9204 -0.1382 0.5852 C.3 1 UNK -0.0157
9 C1 1.0751 -1.5964 -1.3190 C.3 1 UNK -0.0157
10 C2 2.3741 -0.4220 0.9717 C.3 1 UNK 0.0538
11 C3 2.5333 -1.9298 -0.9953 C.3 1 UNK 0.0538
12 C4 -1.0826 -1.0283 -0.4126 C.3 1 UNK -0.0277
13 C5 -1.8974 -0.8016 0.8613 C.3 1 UNK 0.0141
14 C6 4.5379 -0.7560 -0.1897 C.ar 1 UNK 0.1384
15 C7 -3.3518 -0.5510 0.5508 C.ar 1 UNK -0.0237
16 C8 5.1589 0.5296 -0.0247 C.ar 1 UNK 0.0307
17 C9 -5.0798 0.9989 0.0620 C.ar 1 UNK -0.0171
18 C10 -3.7478 0.7689 0.3458 C.ar 1 UNK -0.0516
19 C11 -5.9820 -0.0591 -0.0135 C.ar 1 UNK 0.0384
20 C12 -4.2622 -1.6140 0.4741 C.ar 1 UNK 0.0461
21 C13 -5.7948 2.2855 -0.2030 C.3 1 UNK 0.0512
22 C14 6.5482 0.3881 -0.0479 C.ar 1 UNK 0.0412
23 C15 -5.6069 -1.3720 0.1868 C.ar 1 UNK -0.0216
24 C16 -7.2361 1.8213 -0.4423 C.2 1 UNK 0.2216
25 C17 4.6179 1.8230 0.1453 C.ar 1 UNK -0.0502
26 C18 7.4150 1.4831 0.0915 C.ar 1 UNK -0.0459
27 C19 5.4727 2.9212 0.2848 C.ar 1 UNK -0.0610
28 C20 6.8527 2.7510 0.2579 C.ar 1 UNK -0.0606
29 H 0.3609 -2.0990 0.5251 H 1 UNK 0.2035
30 H1 -8.0519 -0.1330 -0.4140 H 1 UNK 0.1548
31 H2 0.3586 0.0753 1.4705 H 1 UNK 0.0830
32 H3 0.9028 0.6983 -0.0818 H 1 UNK 0.0830
33 H4 1.0464 -0.7468 -1.9689 H 1 UNK 0.0830
34 H5 0.6283 -2.4458 -1.7921 H 1 UNK 0.0830
35 H6 2.8130 0.4692 1.3692 H 1 UNK 0.0517
36 H7 2.3909 -1.2009 1.7051 H 1 UNK 0.0517
37 H8 2.5706 -2.8443 -0.4411 H 1 UNK 0.0517
38 H9 3.0765 -2.0310 -1.9116 H 1 UNK 0.0517
39 H10 -1.4856 -1.8668 -0.9412 H 1 UNK 0.0818
40 H11 -1.1370 -0.1449 -1.0139 H 1 UNK 0.0818
41 H12 -1.5018 0.0462 1.3806 H 1 UNK 0.0366
42 H13 -1.8302 -1.6833 1.4638 H 1 UNK 0.0366
43 H14 -3.0711 1.5459 0.4038 H 1 UNK 0.0624
44 H15 -5.3985 2.7772 -1.0668 H 1 UNK 0.0408
45 H16 -5.7021 2.9963 0.5914 H 1 UNK 0.0408
46 H17 -6.2912 -2.1421 0.1268 H 1 UNK 0.0651
47 H18 3.5949 1.9574 0.1665 H 1 UNK 0.0625
48 H19 8.4389 1.3552 0.0716 H 1 UNK 0.0629
49 H20 5.0760 3.8658 0.4087 H 1 UNK 0.0618
50 H21 7.4693 3.5720 0.3622 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 20 1
2 2 6 ar
3 2 22 ar
4 3 24 2
5 4 8 1
6 4 9 1
7 4 12 1
8 5 10 1
9 5 11 1
10 5 14 1
11 6 14 ar
12 7 19 1
13 7 24 am
14 8 10 1
15 9 11 1
16 12 13 1
17 13 15 1
18 14 16 ar
19 15 18 ar
20 15 20 ar
21 16 22 ar
22 16 25 ar
23 17 18 ar
24 17 19 ar
25 17 21 1
26 19 23 ar
27 20 23 ar
28 21 24 1
29 22 26 ar
30 25 27 ar
31 26 28 ar
32 27 28 ar
33 4 29 1
34 7 30 1
35 8 31 1
36 8 32 1
37 9 33 1
38 9 34 1
39 10 35 1
40 10 36 1
41 11 37 1
42 11 38 1
43 12 39 1
44 12 40 1
45 13 41 1
46 13 42 1
47 18 43 1
48 21 44 1
49 21 45 1
50 23 46 1
51 25 47 1
52 26 48 1
53 27 49 1
54 28 50 1
@<TRIPOS>MOLECULE
FDBD00135
63 66 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.5722 -1.0039 -1.2604 O.2 1 UNK -0.2750
2 O1 6.5430 0.9410 1.2188 O.3 1 UNK -0.3932
3 N 0.0890 2.4444 -0.0464 N.4 1 UNK 0.2390
4 N1 -5.3548 -0.0621 0.2320 N.4 1 UNK 0.2357
5 N2 3.9989 0.1571 0.1663 N.am 1 UNK -0.3096
6 C -1.0556 1.5448 -0.3647 C.3 1 UNK 0.0014
7 C1 -0.7707 0.0513 -0.0233 C.2 1 UNK -0.0216
8 C2 -2.3584 2.0967 0.3248 C.3 1 UNK 0.0025
9 C3 1.6413 0.5579 0.2859 C.3 1 UNK 0.0939
10 C4 1.3613 1.8513 -0.4833 C.3 1 UNK -0.0167
11 C5 -3.4606 1.1006 0.2579 C.3 1 UNK 0.0131
12 C6 -1.9138 -0.8886 -0.0489 C.3 1 UNK -0.0063
13 C7 -3.1604 -0.2666 0.0879 C.3 1 UNK 0.0166
14 C8 0.4639 -0.3674 0.3057 C.2 1 UNK -0.0625
15 C9 -4.3440 -0.9858 0.0766 C.3 1 UNK -0.0172
16 C10 -4.8287 1.2067 0.3454 C.3 1 UNK -0.0283
17 C11 -0.0613 3.7709 -0.6538 C.3 1 UNK -0.0425
18 C12 2.7681 -0.1827 -0.3683 C.2 1 UNK 0.2253
19 C13 -1.9064 -2.2806 -0.1994 C.3 1 UNK -0.0457
20 C14 -4.3542 -2.3736 -0.0713 C.3 1 UNK -0.0093
21 C15 -3.1076 -3.0041 -0.2089 C.3 1 UNK -0.0474
22 C16 5.2424 -0.4325 -0.2748 C.3 1 UNK 0.0460
23 C17 -6.7689 -0.3653 0.2780 C.3 1 UNK -0.0428
24 C18 5.5635 -1.6996 0.5286 C.3 1 UNK -0.0352
25 C19 6.3734 0.5886 -0.1497 C.3 1 UNK 0.0625
26 C20 6.8281 -2.3984 0.0455 C.3 1 UNK -0.0635
27 H 7.2604 1.5889 1.2993 H 1 UNK 0.2095
28 H1 0.0946 2.5569 0.9674 H 1 UNK 0.2037
29 H2 -6.3329 -0.3513 0.2227 H 1 UNK 0.2033
30 H3 4.0286 0.8330 0.8815 H 1 UNK 0.1491
31 H4 -1.2055 1.5498 -1.4241 H 1 UNK 0.0901
32 H5 -2.6655 2.9922 -0.1739 H 1 UNK 0.0328
33 H6 -2.1411 2.2956 1.3535 H 1 UNK 0.0328
34 H7 1.8767 0.8472 1.2888 H 1 UNK 0.0490
35 H8 2.1543 2.5468 -0.3034 H 1 UNK 0.0825
36 H9 1.2981 1.6264 -1.5275 H 1 UNK 0.0825
37 H10 -3.2674 2.1515 0.3143 H 1 UNK 0.0359
38 H11 -1.0607 -1.5319 -0.1058 H 1 UNK 0.0352
39 H12 -2.0947 -0.3028 -0.0005 H 1 UNK 0.0366
40 H13 0.6039 -1.3526 0.5791 H 1 UNK 0.0583
41 H14 -4.8816 -1.9082 0.0059 H 1 UNK 0.0854
42 H15 -5.1018 1.6316 1.2887 H 1 UNK 0.0817
43 H16 -5.2061 1.8399 -0.4301 H 1 UNK 0.0817
44 H17 -0.0697 3.6763 -1.7196 H 1 UNK 0.0778
45 H18 0.7568 4.3936 -0.3575 H 1 UNK 0.0778
46 H19 -0.9806 4.2105 -0.3275 H 1 UNK 0.0778
47 H20 -1.3196 -2.6723 0.6050 H 1 UNK 0.0271
48 H21 -1.5400 -2.4118 -1.1961 H 1 UNK 0.0271
49 H22 -4.9306 -2.6021 -0.9433 H 1 UNK 0.0320
50 H23 -4.7590 -2.7501 0.8448 H 1 UNK 0.0320
51 H24 -3.0387 -3.7105 0.5918 H 1 UNK 0.0267
52 H25 -3.1465 -3.3640 -1.2158 H 1 UNK 0.0267
53 H26 5.1425 -0.7145 -1.3021 H 1 UNK 0.0521
54 H27 -7.2892 0.4329 0.7650 H 1 UNK 0.0778
55 H28 -6.9213 -1.2743 0.8215 H 1 UNK 0.0778
56 H29 -7.1420 -0.4787 -0.7184 H 1 UNK 0.0778
57 H30 4.7417 -2.3790 0.4390 H 1 UNK 0.0281
58 H31 5.7253 -1.4053 1.5445 H 1 UNK 0.0281
59 H32 7.2812 0.1635 -0.5240 H 1 UNK 0.0575
60 H33 6.1298 1.4629 -0.7163 H 1 UNK 0.0575
61 H34 6.6992 -2.7066 -0.9710 H 1 UNK 0.0230
62 H35 7.0175 -3.2559 0.6569 H 1 UNK 0.0230
63 H36 7.6558 -1.7236 0.1114 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 18 2
2 2 25 1
3 3 6 1
4 3 10 1
5 3 17 1
6 4 15 1
7 4 16 1
8 4 23 1
9 5 18 am
10 5 22 1
11 6 7 1
12 6 8 1
13 7 12 1
14 7 14 2
15 8 11 1
16 9 10 1
17 9 14 1
18 9 18 1
19 11 13 1
20 11 16 1
21 12 13 1
22 12 19 1
23 13 15 1
24 15 20 1
25 19 21 1
26 20 21 1
27 22 24 1
28 22 25 1
29 24 26 1
30 2 27 1
31 3 28 1
32 4 29 1
33 5 30 1
34 6 31 1
35 8 32 1
36 8 33 1
37 9 34 1
38 10 35 1
39 10 36 1
40 11 37 1
41 12 38 1
42 13 39 1
43 14 40 1
44 15 41 1
45 16 42 1
46 16 43 1
47 17 44 1
48 17 45 1
49 17 46 1
50 19 47 1
51 19 48 1
52 20 49 1
53 20 50 1
54 21 51 1
55 21 52 1
56 22 53 1
57 23 54 1
58 23 55 1
59 23 56 1
60 24 57 1
61 24 58 1
62 25 59 1
63 25 60 1
64 26 61 1
65 26 62 1
66 26 63 1
@<TRIPOS>MOLECULE
FDBD00136
81 84 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.6269 1.7846 0.3434 O.2 1 UNK -0.2746
2 O1 -2.6187 -2.0275 -2.3778 O.2 1 UNK -0.2522
3 N 1.3871 2.4402 -0.2463 N.4 1 UNK 0.2410
4 N1 5.7494 -1.4082 1.3123 N.4 1 UNK 0.2296
5 N2 -2.7716 -0.1880 -0.9181 N.am 1 UNK -0.2255
6 N3 -1.8087 0.0050 -3.0786 N.am 1 UNK -0.2992
7 N4 -5.6805 -0.6148 2.3193 N.4 1 UNK 0.2309
8 C 1.6161 -0.0634 -0.3681 C.3 1 UNK 0.0063
9 C1 2.1288 1.2819 0.3113 C.3 1 UNK -0.0169
10 C2 0.1014 -0.2093 -0.1733 C.3 1 UNK -0.0288
11 C3 -0.6265 1.0399 -0.6610 C.3 1 UNK 0.0765
12 C4 3.6916 1.4546 0.1863 C.3 1 UNK -0.0013
13 C5 -0.0605 2.3016 -0.0103 C.3 1 UNK -0.0200
14 C6 2.4033 -1.2639 0.1300 C.3 1 UNK -0.0247
15 C7 3.7183 -1.0260 0.5490 C.3 1 UNK 0.0131
16 C8 4.3938 0.2088 0.6066 C.3 1 UNK 0.0124
17 C9 1.8371 3.7230 0.3023 C.3 1 UNK -0.0130
18 C10 -2.0926 0.9245 -0.3626 C.2 1 UNK 0.2312
19 C11 4.5627 -2.0287 0.9869 C.3 1 UNK -0.0190
20 C12 1.9856 -2.6010 0.1465 C.3 1 UNK -0.0491
21 C13 5.6578 -0.0506 1.0822 C.3 1 UNK -0.0299
22 C14 4.1489 -3.3593 1.0289 C.3 1 UNK -0.0094
23 C15 2.8401 -3.6218 0.5940 C.3 1 UNK -0.0477
24 C16 1.1329 4.8766 -0.3431 C.2 1 UNK -0.0465
25 C17 -3.9090 -0.6876 -0.1374 C.3 1 UNK 0.0286
26 C18 -2.4284 -0.8308 -2.1471 C.2 1 UNK 0.3085
27 C19 -3.5030 -1.1445 1.2625 C.3 1 UNK 0.0038
28 C20 0.3678 5.7514 0.3196 C.2 1 UNK -0.0977
29 C21 -4.6647 -1.6427 2.1271 C.3 1 UNK -0.0309
30 C22 -1.3546 -0.4768 -4.3632 C.3 1 UNK 0.0102
31 C23 -5.1112 0.5529 2.9946 C.3 1 UNK -0.0433
32 C24 -6.8104 -1.1432 3.0860 C.3 1 UNK -0.0433
33 C25 -1.6553 -1.9568 -4.5019 C.3 1 UNK -0.0495
34 H 1.5806 2.4396 -1.2478 H 1 UNK 0.2040
35 H1 6.5000 -1.7966 0.7412 H 1 UNK 0.2016
36 H2 5.9461 -1.5650 2.3008 H 1 UNK 0.2016
37 H3 -1.6768 0.9541 -2.8526 H 1 UNK 0.1502
38 H4 -6.0183 -0.3259 1.4012 H 1 UNK 0.2028
39 H5 1.7922 -0.0155 -1.4224 H 1 UNK 0.0358
40 H6 1.9276 1.2285 1.3609 H 1 UNK 0.0854
41 H7 -0.1070 -0.3542 0.8662 H 1 UNK 0.0279
42 H8 -0.2395 -1.0502 -0.7403 H 1 UNK 0.0279
43 H9 -0.4814 1.1183 -1.7182 H 1 UNK 0.0447
44 H10 4.0068 2.2637 0.8116 H 1 UNK 0.0324
45 H11 3.9348 1.6590 -0.8354 H 1 UNK 0.0324
46 H12 -0.5606 3.1551 -0.4181 H 1 UNK 0.0822
47 H13 -0.2186 2.2293 1.0455 H 1 UNK 0.0822
48 H14 1.3443 -1.3111 0.2753 H 1 UNK 0.0310
49 H15 2.7268 -0.9030 0.1659 H 1 UNK 0.0363
50 H16 4.5386 1.2637 0.5010 H 1 UNK 0.0359
51 H17 2.8895 3.8217 0.1360 H 1 UNK 0.0861
52 H18 1.6123 3.7367 1.3483 H 1 UNK 0.0861
53 H19 4.7782 -3.0504 1.2205 H 1 UNK 0.0853
54 H20 1.7178 -2.8481 -0.8595 H 1 UNK 0.0268
55 H21 1.2157 -2.5971 0.8895 H 1 UNK 0.0268
56 H22 6.3876 0.2463 0.3582 H 1 UNK 0.0817
57 H23 5.8379 0.4953 1.9847 H 1 UNK 0.0817
58 H24 4.2277 -3.6925 2.0426 H 1 UNK 0.0320
59 H25 4.7851 -3.8758 0.3409 H 1 UNK 0.0320
60 H26 2.9271 -4.3159 -0.2156 H 1 UNK 0.0267
61 H27 2.3615 -3.9350 1.4983 H 1 UNK 0.0267
62 H28 1.2447 5.0045 -1.3610 H 1 UNK 0.0619
63 H29 -4.3435 -1.5164 -0.6562 H 1 UNK 0.0472
64 H30 -4.6057 0.1170 -0.0271 H 1 UNK 0.0472
65 H31 -3.0429 -0.3187 1.7638 H 1 UNK 0.0332
66 H32 -2.8409 -1.9750 1.1326 H 1 UNK 0.0332
67 H33 0.2349 5.6526 1.3382 H 1 UNK 0.0534
68 H34 -0.0895 6.5250 -0.1878 H 1 UNK 0.0534
69 H35 -5.1141 -2.4877 1.6487 H 1 UNK 0.0815
70 H36 -4.2736 -1.9055 3.0878 H 1 UNK 0.0815
71 H37 -0.2993 -0.3209 -4.4465 H 1 UNK 0.0460
72 H38 -1.8643 0.0577 -5.1374 H 1 UNK 0.0460
73 H39 -4.7517 0.2661 3.9607 H 1 UNK 0.0777
74 H40 -5.8648 1.3047 3.1032 H 1 UNK 0.0777
75 H41 -4.3011 0.9412 2.4134 H 1 UNK 0.0777
76 H42 -6.4722 -1.4512 4.0533 H 1 UNK 0.0777
77 H43 -7.2297 -1.9821 2.5710 H 1 UNK 0.0777
78 H44 -7.5550 -0.3824 3.1940 H 1 UNK 0.0777
79 H45 -1.1483 -2.4976 -3.7303 H 1 UNK 0.0245
80 H46 -1.3199 -2.3008 -5.4580 H 1 UNK 0.0245
81 H47 -2.7098 -2.1162 -4.4153 H 1 UNK 0.0245
@<TRIPOS>BOND
1 1 18 2
2 2 26 2
3 3 9 1
4 3 13 1
5 3 17 1
6 4 19 1
7 4 21 1
8 5 18 am
9 5 25 1
10 5 26 am
11 6 26 am
12 6 30 1
13 7 29 1
14 7 31 1
15 7 32 1
16 8 9 1
17 8 10 1
18 8 14 1
19 9 12 1
20 10 11 1
21 11 13 1
22 11 18 1
23 12 16 1
24 14 15 1
25 14 20 1
26 15 16 1
27 15 19 1
28 16 21 1
29 17 24 1
30 19 22 1
31 20 23 1
32 22 23 1
33 24 28 2
34 25 27 1
35 27 29 1
36 30 33 1
37 3 34 1
38 4 35 1
39 4 36 1
40 6 37 1
41 7 38 1
42 8 39 1
43 9 40 1
44 10 41 1
45 10 42 1
46 11 43 1
47 12 44 1
48 12 45 1
49 13 46 1
50 13 47 1
51 14 48 1
52 15 49 1
53 16 50 1
54 17 51 1
55 17 52 1
56 19 53 1
57 20 54 1
58 20 55 1
59 21 56 1
60 21 57 1
61 22 58 1
62 22 59 1
63 23 60 1
64 23 61 1
65 24 62 1
66 25 63 1
67 25 64 1
68 27 65 1
69 27 66 1
70 28 67 1
71 28 68 1
72 29 69 1
73 29 70 1
74 30 71 1
75 30 72 1
76 31 73 1
77 31 74 1
78 31 75 1
79 32 76 1
80 32 77 1
81 32 78 1
82 33 79 1
83 33 80 1
84 33 81 1
@<TRIPOS>MOLECULE
FDBD00137
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I -2.6313 -3.0212 0.3530 I 1 UNK -0.0266
2 O 1.6065 -0.1760 -0.9977 O.3 1 UNK -0.3117
3 O1 3.8614 1.5505 0.1454 O.3 1 UNK -0.3888
4 O2 2.2565 -2.8769 -0.6283 O.3 1 UNK -0.3924
5 O3 -1.0880 2.8798 -0.3553 O.2 1 UNK -0.1526
6 O4 -4.3664 -0.2867 0.2110 O.2 1 UNK -0.2131
7 N -0.4267 0.6477 -0.1840 N.am 1 UNK -0.0485
8 N1 -2.7084 1.2819 -0.0733 N.am 1 UNK -0.0480
9 C 3.0541 0.5363 0.7395 C.3 1 UNK 0.0922
10 C1 0.9748 0.9182 -0.3182 C.3 1 UNK 0.2710
11 C2 1.6741 1.0841 1.0212 C.3 1 UNK 0.0654
12 C3 2.7860 -0.5705 -0.2707 C.3 1 UNK 0.1143
13 C4 2.5037 -1.9159 0.3853 C.3 1 UNK 0.0731
14 C5 -1.3777 1.6897 -0.2152 C.2 1 UNK 0.6665
15 C6 -0.8344 -0.6708 -0.0206 C.2 1 UNK 0.1992
16 C7 -2.1095 -1.0550 0.1154 C.2 1 UNK 0.1897
17 C8 -3.1746 -0.0153 0.0923 C.2 1 UNK 0.4332
18 H 4.0283 2.2522 0.7940 H 1 UNK 0.2099
19 H1 2.0755 -3.7380 -0.2202 H 1 UNK 0.2095
20 H2 -3.3890 1.9929 -0.0930 H 1 UNK 0.4575
21 H3 3.5666 0.1967 1.6152 H 1 UNK 0.0623
22 H4 1.0588 1.8349 -0.8636 H 1 UNK 0.1411
23 H5 1.7181 2.1136 1.3096 H 1 UNK 0.0382
24 H6 1.1748 0.5886 1.8274 H 1 UNK 0.0382
25 H7 3.6518 -0.6935 -0.8873 H 1 UNK 0.0647
26 H8 3.3498 -2.2167 0.9671 H 1 UNK 0.0584
27 H9 1.6502 -1.8357 1.0256 H 1 UNK 0.0584
28 H10 -0.1062 -1.4018 -0.0029 H 1 UNK 0.1388
@<TRIPOS>BOND
1 1 16 1
2 2 10 1
3 2 12 1
4 3 9 1
5 4 13 1
6 5 14 2
7 6 17 2
8 7 10 1
9 7 14 am
10 7 15 1
11 8 14 am
12 8 17 am
13 9 11 1
14 9 12 1
15 10 11 1
16 12 13 1
17 15 16 2
18 16 17 1
19 3 18 1
20 4 19 1
21 8 20 1
22 9 21 1
23 10 22 1
24 11 23 1
25 11 24 1
26 12 25 1
27 13 26 1
28 13 27 1
29 15 28 1
@<TRIPOS>MOLECULE
FDBD00138
29 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.0023 1.6190 0.0001 S.O2 1 UNK 0.0251
2 O -0.0238 2.3500 -1.2592 O.2 1 UNK -0.1643
3 O1 0.0612 2.3490 1.2596 O.2 1 UNK -0.1643
4 N -4.8311 -1.8505 0.0040 N.pl3 1 UNK -0.3580
5 N1 4.8207 -1.8584 -0.0041 N.pl3 1 UNK -0.3580
6 C -1.4201 0.5999 0.0015 C.ar 1 UNK 0.0937
7 C1 1.4354 0.5819 -0.0014 C.ar 1 UNK 0.0937
8 C2 -1.9854 0.1926 1.2099 C.ar 1 UNK -0.0347
9 C3 1.9783 0.1896 -1.2099 C.ar 1 UNK -0.0347
10 C4 -1.9876 0.1932 -1.2060 C.ar 1 UNK -0.0347
11 C5 1.9805 0.1899 1.2060 C.ar 1 UNK -0.0347
12 C6 -3.1182 -0.6214 1.2108 C.ar 1 UNK -0.0392
13 C7 3.1098 -0.6263 -1.2109 C.ar 1 UNK -0.0392
14 C8 -3.1203 -0.6206 -1.2053 C.ar 1 UNK -0.0392
15 C9 3.1119 -0.6258 1.2052 C.ar 1 UNK -0.0392
16 C10 -3.6856 -1.0280 0.0032 C.ar 1 UNK 0.0246
17 C11 3.6766 -1.0339 -0.0034 C.ar 1 UNK 0.0246
18 H -5.2301 -2.1380 0.8569 H 1 UNK 0.1423
19 H1 -5.2318 -2.1372 -0.8483 H 1 UNK 0.1423
20 H2 5.2193 -2.1465 -0.8569 H 1 UNK 0.1423
21 H3 5.2208 -2.1459 0.8483 H 1 UNK 0.1423
22 H4 -1.5655 0.4935 2.1033 H 1 UNK 0.0637
23 H5 1.5529 0.4957 -2.0989 H 1 UNK 0.0637
24 H6 -1.5693 0.4945 -2.1000 H 1 UNK 0.0637
25 H7 1.5567 0.4962 2.0957 H 1 UNK 0.0637
26 H8 -3.5364 -0.9227 2.1048 H 1 UNK 0.0636
27 H9 3.5275 -0.9283 -2.1050 H 1 UNK 0.0636
28 H10 -3.5402 -0.9213 -2.0988 H 1 UNK 0.0636
29 H11 3.5312 -0.9274 2.0986 H 1 UNK 0.0636
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 6 1
4 1 7 1
5 4 16 1
6 5 17 1
7 6 8 ar
8 6 10 ar
9 7 9 ar
10 7 11 ar
11 8 12 ar
12 9 13 ar
13 10 14 ar
14 11 15 ar
15 12 16 ar
16 13 17 ar
17 14 16 ar
18 15 17 ar
19 4 18 1
20 4 19 1
21 5 20 1
22 5 21 1
23 8 22 1
24 9 23 1
25 10 24 1
26 11 25 1
27 12 26 1
28 13 27 1
29 14 28 1
30 15 29 1
@<TRIPOS>MOLECULE
FDBD00139
69 73 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 3.8423 -1.6594 2.2730 Cl 1 UNK -0.0830
2 Cl1 7.4265 -4.9255 -0.0615 Cl 1 UNK -0.0835
3 O 3.0837 0.1460 0.5581 O.3 1 UNK -0.3309
4 O1 4.1567 0.6961 -1.4502 O.3 1 UNK -0.3373
5 O2 -0.1028 0.7486 -1.1273 O.3 1 UNK -0.4893
6 N -8.2561 -0.7522 0.2170 N.4 1 UNK 0.2392
7 N1 -5.4977 -0.1023 -0.1405 N.pl3 1 UNK -0.3198
8 N2 4.4571 2.6374 0.6464 N.ar 1 UNK -0.0902
9 N3 3.6076 2.9556 1.6348 N.ar 1 UNK -0.1508
10 N4 3.7602 4.6309 0.0848 N.ar 1 UNK -0.1769
11 C -7.8537 0.2611 -0.7663 C.3 1 UNK -0.0155
12 C1 -7.3447 -0.7214 1.3673 C.3 1 UNK -0.0155
13 C2 -6.4312 0.0038 -1.2689 C.3 1 UNK 0.0525
14 C3 -5.9046 -1.0103 0.9363 C.3 1 UNK 0.0525
15 C4 4.3670 0.2721 -0.0881 C.3 1 UNK 0.2623
16 C5 -9.6353 -0.5283 0.6489 C.3 1 UNK -0.0265
17 C6 2.1315 0.1513 -0.5076 C.3 1 UNK 0.1196
18 C7 2.7771 1.0552 -1.5254 C.3 1 UNK 0.0810
19 C8 5.1550 1.3581 0.6436 C.3 1 UNK 0.2332
20 C9 -4.1377 0.1133 -0.3898 C.ar 1 UNK 0.0302
21 C10 5.1240 -1.0472 -0.0529 C.ar 1 UNK 0.0360
22 C11 0.7857 0.6389 -0.0163 C.3 1 UNK 0.1179
23 C12 -10.0407 -1.5715 1.6865 C.3 1 UNK -0.0218
24 C13 -10.5605 -0.5726 -0.5630 C.3 1 UNK -0.0218
25 C14 -3.5999 -0.1963 -1.6389 C.ar 1 UNK -0.0372
26 C15 -3.3196 0.6364 0.6117 C.ar 1 UNK -0.0372
27 C16 -1.4258 0.5404 -0.8854 C.ar 1 UNK 0.1207
28 C17 4.9407 -1.9691 0.9778 C.ar 1 UNK 0.0508
29 C18 6.0187 -1.3250 -1.0863 C.ar 1 UNK -0.0505
30 C19 -2.2440 0.0172 -1.8867 C.ar 1 UNK -0.0182
31 C20 -1.9636 0.8498 0.3639 C.ar 1 UNK -0.0182
32 C21 5.6521 -3.1689 0.9750 C.ar 1 UNK -0.0246
33 C22 6.7302 -2.5247 -1.0889 C.ar 1 UNK -0.0429
34 C23 4.5421 3.6382 -0.2708 C.ar 1 UNK 0.2923
35 C24 6.5469 -3.4466 -0.0583 C.ar 1 UNK 0.0424
36 C25 3.2129 4.1705 1.2481 C.ar 1 UNK 0.1544
37 H -8.2049 -1.6729 -0.2189 H 1 UNK 0.2037
38 H1 3.3466 2.4351 2.4286 H 1 UNK 0.2377
39 H2 -7.8937 1.2276 -0.3090 H 1 UNK 0.0830
40 H3 -8.5234 0.2123 -1.5994 H 1 UNK 0.0830
41 H4 -7.6523 -1.4608 2.0769 H 1 UNK 0.0830
42 H5 -7.3799 0.2552 1.8031 H 1 UNK 0.0830
43 H6 -6.4147 -0.9093 -1.8265 H 1 UNK 0.0516
44 H7 -6.1309 0.8214 -1.8904 H 1 UNK 0.0516
45 H8 -5.2529 -0.8767 1.7744 H 1 UNK 0.0516
46 H9 -5.8461 -2.0174 0.5797 H 1 UNK 0.0516
47 H10 -9.7143 0.4361 1.1056 H 1 UNK 0.0846
48 H11 1.9160 -0.8116 -0.9215 H 1 UNK 0.0654
49 H12 2.3856 0.8724 -2.5043 H 1 UNK 0.0588
50 H13 2.6024 2.0937 -1.3358 H 1 UNK 0.0588
51 H14 5.3105 1.0482 1.6559 H 1 UNK 0.1114
52 H15 6.0842 1.4920 0.1302 H 1 UNK 0.1114
53 H16 0.3890 -0.0573 0.6929 H 1 UNK 0.0723
54 H17 0.8968 1.5939 0.4533 H 1 UNK 0.0723
55 H18 -9.9710 -2.5486 1.2560 H 1 UNK 0.0284
56 H19 -11.0478 -1.3906 1.9995 H 1 UNK 0.0284
57 H20 -9.3875 -1.5067 2.5315 H 1 UNK 0.0284
58 H21 -10.4912 -1.5329 -1.0297 H 1 UNK 0.0284
59 H22 -10.2706 0.1849 -1.2609 H 1 UNK 0.0284
60 H23 -11.5687 -0.4008 -0.2485 H 1 UNK 0.0284
61 H24 -4.2052 -0.5833 -2.3798 H 1 UNK 0.0637
62 H25 -3.7176 0.8655 1.5359 H 1 UNK 0.0637
63 H26 6.1542 -0.6430 -1.8489 H 1 UNK 0.0623
64 H27 -1.8461 -0.2119 -2.8109 H 1 UNK 0.0655
65 H28 -1.3583 1.2366 1.1048 H 1 UNK 0.0655
66 H29 5.5164 -3.8511 1.7374 H 1 UNK 0.0647
67 H30 7.3923 -2.7303 -1.8534 H 1 UNK 0.0632
68 H31 5.1317 3.6199 -1.1176 H 1 UNK 0.1643
69 H32 2.5366 4.7270 1.7939 H 1 UNK 0.1082
@<TRIPOS>BOND
1 1 28 1
2 2 35 1
3 3 15 1
4 3 17 1
5 4 15 1
6 4 18 1
7 5 22 1
8 5 27 1
9 6 11 1
10 6 12 1
11 6 16 1
12 7 13 1
13 7 14 1
14 7 20 1
15 8 9 ar
16 8 19 1
17 8 34 ar
18 9 36 ar
19 10 34 ar
20 10 36 ar
21 11 13 1
22 12 14 1
23 15 19 1
24 15 21 1
25 16 23 1
26 16 24 1
27 17 18 1
28 17 22 1
29 20 25 ar
30 20 26 ar
31 21 28 ar
32 21 29 ar
33 25 30 ar
34 26 31 ar
35 27 30 ar
36 27 31 ar
37 28 32 ar
38 29 33 ar
39 32 35 ar
40 33 35 ar
41 6 37 1
42 9 38 1
43 11 39 1
44 11 40 1
45 12 41 1
46 12 42 1
47 13 43 1
48 13 44 1
49 14 45 1
50 14 46 1
51 16 47 1
52 17 48 1
53 18 49 1
54 18 50 1
55 19 51 1
56 19 52 1
57 22 53 1
58 22 54 1
59 23 55 1
60 23 56 1
61 23 57 1
62 24 58 1
63 24 59 1
64 24 60 1
65 25 61 1
66 26 62 1
67 29 63 1
68 30 64 1
69 31 65 1
70 32 66 1
71 33 67 1
72 34 68 1
73 36 69 1
@<TRIPOS>MOLECULE
FDBD00140
31 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.1232 1.0446 2.3893 O.2 1 UNK -0.2722
2 O1 0.0896 3.8139 -1.2441 O.2 1 UNK -0.2524
3 N 0.0499 1.4870 -1.0508 N.am 1 UNK -0.2777
4 N1 -0.0002 2.7126 0.7981 N.am 1 UNK -0.2378
5 C 0.0036 0.4648 -0.0049 C.3 1 UNK 0.1634
6 C1 -1.2795 -0.3745 -0.0300 C.ar 1 UNK -0.0108
7 C2 1.2780 -0.3787 -0.1087 C.ar 1 UNK -0.0108
8 C3 -0.0452 1.4069 1.2213 C.2 1 UNK 0.2531
9 C4 0.0516 2.7937 -0.5704 C.2 1 UNK 0.3072
10 C5 -1.5007 -1.3398 0.9524 C.ar 1 UNK -0.0557
11 C6 1.4961 -1.1878 -1.2273 C.ar 1 UNK -0.0557
12 C7 -2.2256 -0.1727 -1.0350 C.ar 1 UNK -0.0557
13 C8 2.2297 -0.3436 0.9143 C.ar 1 UNK -0.0557
14 C9 -2.6679 -2.1033 0.9298 C.ar 1 UNK -0.0614
15 C10 2.6566 -1.9559 -1.3220 C.ar 1 UNK -0.0614
16 C11 -3.3928 -0.9363 -1.0575 C.ar 1 UNK -0.0614
17 C12 3.3903 -1.1116 0.8194 C.ar 1 UNK -0.0614
18 C13 -3.6139 -1.9015 -0.0750 C.ar 1 UNK -0.0617
19 C14 3.6036 -1.9177 -0.2989 C.ar 1 UNK -0.0617
20 H 0.0775 1.2697 -2.0106 H 1 UNK 0.1519
21 H1 -0.0046 3.4915 1.4003 H 1 UNK 0.1591
22 H2 -0.8008 -1.4891 1.6959 H 1 UNK 0.0621
23 H3 0.7965 -1.2170 -1.9854 H 1 UNK 0.0621
24 H4 -2.0621 0.5415 -1.7618 H 1 UNK 0.0621
25 H5 2.0733 0.2522 1.7423 H 1 UNK 0.0621
26 H6 -2.8315 -2.8175 1.6566 H 1 UNK 0.0618
27 H7 2.8144 -2.5525 -2.1492 H 1 UNK 0.0618
28 H8 -4.0927 -0.7871 -1.8010 H 1 UNK 0.0618
29 H9 4.0911 -1.0834 1.5765 H 1 UNK 0.0618
30 H10 -4.4775 -2.4663 -0.0916 H 1 UNK 0.0618
31 H11 4.4623 -2.4859 -0.3692 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 8 2
2 2 9 2
3 3 5 1
4 3 9 am
5 4 8 am
6 4 9 am
7 5 6 1
8 5 7 1
9 5 8 1
10 6 10 ar
11 6 12 ar
12 7 11 ar
13 7 13 ar
14 10 14 ar
15 11 15 ar
16 12 16 ar
17 13 17 ar
18 14 18 ar
19 15 19 ar
20 16 18 ar
21 17 19 ar
22 3 20 1
23 4 21 1
24 10 22 1
25 11 23 1
26 12 24 1
27 13 25 1
28 14 26 1
29 15 27 1
30 16 28 1
31 17 29 1
32 18 30 1
33 19 31 1
@<TRIPOS>MOLECULE
FDBD00141
57 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.4289 2.0972 1.4003 O.3 1 UNK -0.3915
2 O1 5.6637 0.0160 0.4955 O.2 1 UNK -0.2974
3 O2 -5.8815 0.5659 -1.2910 O.2 1 UNK -0.2927
4 C 1.4879 -0.9735 -0.3447 C.3 1 UNK -0.0317
5 C1 2.4338 0.1934 0.0010 C.3 1 UNK -0.0172
6 C2 0.1134 -0.8637 0.3302 C.3 1 UNK -0.0312
7 C3 -0.5707 0.4570 -0.1419 C.3 1 UNK -0.0027
8 C4 -2.0471 0.6166 0.4078 C.3 1 UNK -0.0046
9 C5 1.7835 1.4908 -0.5106 C.3 1 UNK -0.0202
10 C6 0.3547 1.7030 0.0372 C.3 1 UNK 0.0596
11 C7 3.6797 -0.2536 -0.8003 C.3 1 UNK 0.0230
12 C8 2.3482 -2.2088 -0.0977 C.3 1 UNK -0.0488
13 C9 -0.7578 -2.0758 -0.0309 C.3 1 UNK -0.0433
14 C10 3.7474 -1.7794 -0.5768 C.3 1 UNK -0.0427
15 C11 -2.1650 -1.9722 0.5666 C.3 1 UNK -0.0215
16 C12 -2.8439 -0.6759 0.1207 C.2 1 UNK -0.0572
17 C13 2.7711 0.2993 1.5110 C.3 1 UNK -0.0586
18 C14 -2.6909 1.8301 -0.3270 C.3 1 UNK -0.0366
19 C15 -2.1162 0.8688 1.9318 C.3 1 UNK -0.0555
20 C16 4.9474 0.4414 -0.4094 C.2 1 UNK 0.1339
21 C17 -4.2030 1.8806 -0.2068 C.3 1 UNK 0.0107
22 C18 -4.0677 -0.6644 -0.4402 C.2 1 UNK -0.0192
23 C19 -2.9260 -3.2744 0.2753 C.3 1 UNK -0.0587
24 C20 -4.7930 0.5974 -0.7205 C.2 1 UNK 0.1561
25 C21 5.3029 1.6842 -1.1795 C.3 1 UNK -0.0058
26 H -0.4669 2.2313 1.7473 H 1 UNK 0.2098
27 H1 1.1419 -0.9965 -1.3569 H 1 UNK 0.0309
28 H2 0.2334 -0.8480 1.3933 H 1 UNK 0.0308
29 H3 -0.7069 0.3850 -1.2008 H 1 UNK 0.0337
30 H4 1.7373 1.4515 -1.5789 H 1 UNK 0.0296
31 H5 2.3836 2.3078 -0.1681 H 1 UNK 0.0296
32 H6 -0.0998 2.4796 -0.5417 H 1 UNK 0.0596
33 H7 3.5845 0.0097 -1.8330 H 1 UNK 0.0383
34 H8 1.9900 -3.0429 -0.6641 H 1 UNK 0.0268
35 H9 2.3381 -2.5240 0.9248 H 1 UNK 0.0268
36 H10 -0.2885 -2.9617 0.3430 H 1 UNK 0.0274
37 H11 -0.8535 -2.1074 -1.0961 H 1 UNK 0.0274
38 H12 4.4812 -2.0128 0.1662 H 1 UNK 0.0272
39 H13 4.0254 -2.2918 -1.4740 H 1 UNK 0.0272
40 H14 -2.1395 -1.8890 1.6331 H 1 UNK 0.0343
41 H15 1.9003 0.6090 2.0501 H 1 UNK 0.0235
42 H16 3.5521 1.0168 1.6525 H 1 UNK 0.0235
43 H17 3.0936 -0.6549 1.8722 H 1 UNK 0.0235
44 H18 -2.4358 1.7715 -1.3645 H 1 UNK 0.0278
45 H19 -2.3095 2.7159 0.1364 H 1 UNK 0.0278
46 H20 -1.6770 0.0423 2.4504 H 1 UNK 0.0238
47 H21 -3.1384 0.9744 2.2299 H 1 UNK 0.0238
48 H22 -1.5810 1.7642 2.1698 H 1 UNK 0.0238
49 H23 -4.5787 2.7007 -0.7823 H 1 UNK 0.0345
50 H24 -4.4736 2.0098 0.8203 H 1 UNK 0.0345
51 H25 -4.5148 -1.5624 -0.6826 H 1 UNK 0.0652
52 H26 -2.9894 -3.4214 -0.7827 H 1 UNK 0.0235
53 H27 -3.9119 -3.2109 0.6862 H 1 UNK 0.0235
54 H28 -2.4068 -4.0979 0.7194 H 1 UNK 0.0235
55 H29 6.2232 2.0834 -0.8073 H 1 UNK 0.0306
56 H30 4.5259 2.4106 -1.0628 H 1 UNK 0.0306
57 H31 5.4123 1.4424 -2.2161 H 1 UNK 0.0306
@<TRIPOS>BOND
1 1 10 1
2 2 20 2
3 3 24 2
4 4 5 1
5 4 6 1
6 4 12 1
7 5 9 1
8 5 11 1
9 5 17 1
10 6 7 1
11 6 13 1
12 7 8 1
13 7 10 1
14 8 16 1
15 8 18 1
16 8 19 1
17 9 10 1
18 11 14 1
19 11 20 1
20 12 14 1
21 13 15 1
22 15 16 1
23 15 23 1
24 16 22 2
25 18 21 1
26 20 25 1
27 21 24 1
28 22 24 1
29 1 26 1
30 4 27 1
31 6 28 1
32 7 29 1
33 9 30 1
34 9 31 1
35 10 32 1
36 11 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 14 38 1
42 14 39 1
43 15 40 1
44 17 41 1
45 17 42 1
46 17 43 1
47 18 44 1
48 18 45 1
49 19 46 1
50 19 47 1
51 19 48 1
52 21 49 1
53 21 50 1
54 22 51 1
55 23 52 1
56 23 53 1
57 23 54 1
58 25 55 1
59 25 56 1
60 25 57 1
@<TRIPOS>MOLECULE
FDBD00142
55 58 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 18.6616 -9.0015 -1.4155 C.3 1 UNK 0.0756
2 C1 18.5848 -10.5331 -1.2626 C.3 1 UNK 0.1515
3 C2 19.1651 -8.3762 -0.0976 C.3 1 UNK 0.0578
4 C3 17.2895 -8.4016 -1.8008 C.3 1 UNK 0.0744
5 C4 17.4982 -10.8969 -0.2874 C.2 1 UNK 0.1940
6 C5 19.9182 -11.0527 -0.7868 C.2 1 UNK -0.0828
7 C6 20.4611 -8.9797 0.3752 C.2 1 UNK 0.2383
8 C7 16.0486 -9.2399 -1.3976 C.3 1 UNK 0.0198
9 C8 16.3043 -10.2906 -0.3406 C.2 1 UNK -0.0079
10 O 17.7342 -11.7938 0.5888 O.2 1 UNK -0.2890
11 C9 20.8181 -10.2343 0.0593 C.1 1 UNK -0.1213
12 O1 20.2483 -12.1777 -1.1257 O.3 1 UNK -0.8242
13 O2 21.2141 -8.2395 1.0881 O.2 1 UNK -0.2782
14 C10 14.9401 -8.2414 -0.9906 C.3 1 UNK -0.0088
15 C11 15.2126 -10.6406 0.5942 C.2 1 UNK -0.1227
16 C12 22.0962 -10.8142 0.5374 C.2 1 UNK -0.0493
17 C13 13.6981 -8.9460 -0.4556 C.ar 1 UNK -0.0342
18 C14 13.8330 -10.0634 0.3722 C.ar 1 UNK 0.0073
19 O3 15.4065 -11.3998 1.5299 O.3 1 UNK -0.8283
20 N 22.4176 -12.0803 0.2152 N.pl3 1 UNK -0.3682
21 O4 22.8562 -10.1484 1.2218 O.3 1 UNK -0.8122
22 C15 12.4312 -8.4584 -0.7846 C.ar 1 UNK -0.0575
23 C16 12.6956 -10.6202 0.9679 C.ar 1 UNK 0.1233
24 C17 11.2948 -9.0343 -0.2123 C.ar 1 UNK -0.0580
25 C18 11.4316 -10.0962 0.6849 C.ar 1 UNK -0.0196
26 O5 12.8121 -11.6978 1.8386 O.3 1 UNK -0.5062
27 C19 15.4430 -7.2684 0.0936 C.3 1 UNK -0.0577
28 N1 18.1280 -8.2479 0.9435 N.4 1 UNK 0.2395
29 C20 18.2199 -6.9086 1.5415 C.3 1 UNK -0.0426
30 C21 18.2205 -9.2513 2.0165 C.3 1 UNK -0.0426
31 O6 17.2294 -8.0163 -3.1794 O.3 1 UNK -0.3906
32 O7 18.2662 -11.1148 -2.5316 O.3 1 UNK -0.3764
33 H 19.3472 -8.7763 -2.2056 H 1 UNK 0.0422
34 H1 19.4035 -7.3598 -0.3319 H 1 UNK 0.0947
35 H2 17.2291 -7.5211 -1.1959 H 1 UNK 0.0605
36 H3 15.7463 -9.8284 -2.2386 H 1 UNK 0.0381
37 H4 14.6830 -7.7056 -1.8804 H 1 UNK 0.0353
38 H5 21.8052 -12.6183 -0.3369 H 1 UNK 0.1414
39 H6 23.2651 -12.4687 0.5315 H 1 UNK 0.1414
40 H7 12.3351 -7.6745 -1.4489 H 1 UNK 0.0621
41 H8 10.3569 -8.6764 -0.4515 H 1 UNK 0.0619
42 H9 10.5959 -10.4952 1.1404 H 1 UNK 0.0654
43 H10 13.6567 -12.0541 2.0327 H 1 UNK 0.2922
44 H11 15.6960 -7.8178 0.9763 H 1 UNK 0.0236
45 H12 14.6738 -6.5606 0.3222 H 1 UNK 0.0236
46 H13 16.3084 -6.7512 -0.2649 H 1 UNK 0.0236
47 H14 17.2331 -8.4020 0.4789 H 1 UNK 0.2035
48 H15 19.1724 -6.7942 2.0154 H 1 UNK 0.0778
49 H16 17.4434 -6.7883 2.2678 H 1 UNK 0.0778
50 H17 18.1108 -6.1683 0.7767 H 1 UNK 0.0778
51 H18 19.1472 -9.1316 2.5378 H 1 UNK 0.0778
52 H19 18.1740 -10.2325 1.5922 H 1 UNK 0.0778
53 H20 17.4075 -9.1191 2.6995 H 1 UNK 0.0778
54 H21 17.2833 -8.8069 -3.7387 H 1 UNK 0.2098
55 H22 17.4083 -10.7789 -2.8350 H 1 UNK 0.2112
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 2 32 1
7 3 7 1
8 3 28 1
9 4 8 1
10 4 31 1
11 5 9 0
12 5 10 2
13 6 11 2
14 6 12 0
15 7 11 0
16 7 13 2
17 8 9 1
18 8 14 1
19 9 15 2
20 11 16 2
21 14 17 1
22 14 27 1
23 15 18 1
24 15 19 0
25 16 20 1
26 16 21 0
27 17 18 ar
28 17 22 ar
29 18 23 ar
30 22 24 ar
31 23 25 ar
32 23 26 1
33 24 25 ar
34 28 29 1
35 28 30 1
36 1 33 1
37 3 34 1
38 4 35 1
39 8 36 1
40 14 37 1
41 20 38 1
42 20 39 1
43 22 40 1
44 24 41 1
45 25 42 1
46 26 43 1
47 27 44 1
48 27 45 1
49 27 46 1
50 28 47 1
51 29 48 1
52 29 49 1
53 29 50 1
54 30 51 1
55 30 52 1
56 30 53 1
57 31 54 1
58 32 55 1
@<TRIPOS>MOLECULE
FDBD00143
40 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.9857 0.2503 -0.1267 O.3 1 UNK -0.5068
2 O1 5.9857 -0.2502 -0.1265 O.3 1 UNK -0.5068
3 C -0.4341 -0.5216 -0.1288 C.2 1 UNK -0.0368
4 C1 0.4340 0.5213 -0.1293 C.2 1 UNK -0.0368
5 C2 -0.0168 -1.9786 -0.1818 C.3 1 UNK -0.0297
6 C3 0.0168 1.9783 -0.1829 C.3 1 UNK -0.0297
7 C4 -1.9021 -0.3171 -0.1289 C.ar 1 UNK -0.0214
8 C5 1.9020 0.3171 -0.1291 C.ar 1 UNK -0.0214
9 C6 0.1886 -2.5717 1.2061 C.3 1 UNK -0.0612
10 C7 -0.1880 2.5722 1.2048 C.3 1 UNK -0.0612
11 C8 -2.5662 -0.2252 -1.3363 C.ar 1 UNK -0.0509
12 C9 2.5661 0.2240 -1.3365 C.ar 1 UNK -0.0509
13 C10 -2.5646 -0.2247 1.0797 C.ar 1 UNK -0.0509
14 C11 2.5645 0.2257 1.0795 C.ar 1 UNK -0.0509
15 C12 -3.9478 -0.0330 -1.3354 C.ar 1 UNK -0.0196
16 C13 3.9477 0.0319 -1.3355 C.ar 1 UNK -0.0196
17 C14 -3.9462 -0.0325 1.0807 C.ar 1 UNK -0.0196
18 C15 3.9461 0.0337 1.0806 C.ar 1 UNK -0.0196
19 C16 -4.6378 0.0632 -0.1269 C.ar 1 UNK 0.1169
20 C17 4.6379 -0.0632 -0.1269 C.ar 1 UNK 0.1169
21 H -6.4499 0.3145 -0.9381 H 1 UNK 0.2921
22 H1 6.4499 -0.3152 -0.9378 H 1 UNK 0.2921
23 H2 0.9004 -2.0542 -0.7276 H 1 UNK 0.0311
24 H3 -0.8018 -2.5269 -0.6593 H 1 UNK 0.0311
25 H4 -0.9007 2.0537 -0.7283 H 1 UNK 0.0311
26 H5 0.8017 2.5263 -0.6610 H 1 UNK 0.0311
27 H6 0.9704 -2.0413 1.7085 H 1 UNK 0.0233
28 H7 0.4578 -3.6034 1.1168 H 1 UNK 0.0233
29 H8 -0.7181 -2.4870 1.7679 H 1 UNK 0.0233
30 H9 -0.9697 2.0422 1.7078 H 1 UNK 0.0233
31 H10 -0.4571 3.6039 1.1151 H 1 UNK 0.0233
32 H11 0.7189 2.4877 1.7663 H 1 UNK 0.0233
33 H12 -2.0481 -0.2976 -2.2259 H 1 UNK 0.0625
34 H13 2.0479 0.2955 -2.2261 H 1 UNK 0.0625
35 H14 -2.0452 -0.2968 1.9685 H 1 UNK 0.0625
36 H15 2.0451 0.2984 1.9683 H 1 UNK 0.0625
37 H16 -4.4595 0.0380 -2.2288 H 1 UNK 0.0654
38 H17 4.4593 -0.0399 -2.2289 H 1 UNK 0.0654
39 H18 -4.4566 0.0389 1.9748 H 1 UNK 0.0654
40 H19 4.4565 -0.0367 1.9748 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 19 1
2 2 20 1
3 3 4 2
4 3 5 1
5 3 7 1
6 4 6 1
7 4 8 1
8 5 9 1
9 6 10 1
10 7 11 ar
11 7 13 ar
12 8 12 ar
13 8 14 ar
14 11 15 ar
15 12 16 ar
16 13 17 ar
17 14 18 ar
18 15 19 ar
19 16 20 ar
20 17 19 ar
21 18 20 ar
22 1 21 1
23 2 22 1
24 5 23 1
25 5 24 1
26 6 25 1
27 6 26 1
28 9 27 1
29 9 28 1
30 9 29 1
31 10 30 1
32 10 31 1
33 10 32 1
34 11 33 1
35 12 34 1
36 13 35 1
37 14 36 1
38 15 37 1
39 16 38 1
40 17 39 1
41 18 40 1
@<TRIPOS>MOLECULE
FDBD00144
81 84 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 4.7389 -13.7875 1.8447 C.ar 1 UNK -0.0579
2 C1 4.7426 -15.1826 1.9032 C.ar 1 UNK -0.0196
3 C2 5.8021 -15.9056 1.3498 C.ar 1 UNK 0.1234
4 C3 6.8700 -15.2342 0.7426 C.ar 1 UNK 0.0098
5 C4 6.8809 -13.8356 0.7094 C.ar 1 UNK -0.0061
6 C5 5.8084 -13.1178 1.2469 C.ar 1 UNK -0.0551
7 C6 8.0229 -15.9897 0.1195 C.2 1 UNK -0.1226
8 C7 8.9838 -15.2629 -0.7373 C.2 1 UNK -0.0078
9 C8 8.5995 -13.8600 -1.1471 C.3 1 UNK 0.0199
10 C9 8.0714 -13.0954 0.0916 C.3 1 UNK 0.0956
11 C10 10.1365 -15.8212 -1.1327 C.2 1 UNK 0.1939
12 C11 11.1156 -15.0832 -2.0059 C.3 1 UNK 0.1491
13 C12 11.1287 -13.5821 -1.6611 C.3 1 UNK 0.0499
14 C13 9.7008 -13.0366 -1.8581 C.3 1 UNK -0.0314
15 C14 12.5008 -15.6217 -1.7754 C.2 1 UNK -0.0829
16 C15 13.2530 -15.2397 -0.5627 C.1 1 UNK -0.1209
17 C16 12.8242 -14.1975 0.1660 C.2 1 UNK 0.2382
18 C17 11.6203 -13.3658 -0.2080 C.3 1 UNK 0.0554
19 O 5.7841 -17.2947 1.4061 O.3 1 UNK -0.5062
20 O1 8.1471 -17.1864 0.3244 O.3 1 UNK -0.8283
21 O2 10.4330 -17.0068 -0.7644 O.2 1 UNK -0.2890
22 O3 12.9906 -16.3761 -2.6003 O.3 1 UNK -0.8242
23 O4 13.4481 -13.8549 1.2292 O.2 1 UNK -0.2782
24 C18 14.4585 -16.0136 -0.1832 C.2 1 UNK -0.0417
25 N 15.1861 -15.6368 0.8874 N.pl3 1 UNK -0.3175
26 O5 14.7743 -16.9848 -0.8523 O.3 1 UNK -0.8120
27 C19 16.3758 -16.3912 1.2392 C.3 1 UNK 0.0329
28 N1 17.4774 -15.4579 1.5176 N.4 1 UNK 0.2404
29 C20 17.9388 -14.8427 0.2638 C.3 1 UNK -0.0322
30 C21 19.0610 -15.6982 -0.3529 C.3 1 UNK -0.0123
31 C22 20.3469 -15.5264 0.4763 C.3 1 UNK -0.0428
32 C23 21.4719 -16.3817 -0.1347 C.3 1 UNK -0.0041
33 C24 22.7801 -16.1413 0.6422 C.3 1 UNK 0.0160
34 N2 23.2642 -14.7751 0.3948 N.4 1 UNK 0.2249
35 C25 23.8189 -17.1385 0.2162 C.2 1 UNK 0.0894
36 O6 24.1668 -18.0165 1.0498 O.co2 1 UNK -0.5442
37 O7 24.2966 -17.0452 -0.9466 O.co2 1 UNK -0.5442
38 C26 7.6624 -11.6612 -0.3072 C.3 1 UNK -0.0313
39 O8 9.0887 -13.0270 1.0943 O.3 1 UNK -0.3836
40 N3 11.9153 -11.9479 0.0904 N.4 1 UNK 0.2394
41 C27 13.0679 -11.4173 -0.6563 C.3 1 UNK -0.0426
42 C28 10.7642 -11.0449 -0.0554 C.3 1 UNK -0.0426
43 O9 10.7325 -15.2639 -3.3741 O.3 1 UNK -0.3765
44 H 3.9496 -13.2540 2.2414 H 1 UNK 0.0619
45 H1 3.9607 -15.6808 2.3564 H 1 UNK 0.0654
46 H2 5.8071 -12.0868 1.2016 H 1 UNK 0.0621
47 H3 7.8398 -13.9784 -1.8912 H 1 UNK 0.0381
48 H4 11.8044 -13.0559 -2.3025 H 1 UNK 0.0396
49 H5 9.6690 -12.0367 -1.4786 H 1 UNK 0.0278
50 H6 9.4945 -13.0908 -2.9066 H 1 UNK 0.0278
51 H7 10.7932 -13.6928 0.3868 H 1 UNK 0.0946
52 H8 5.0663 -17.7378 1.8140 H 1 UNK 0.2922
53 H9 14.9136 -14.8583 1.4250 H 1 UNK 0.1500
54 H10 16.6466 -17.0316 0.4259 H 1 UNK 0.1039
55 H11 16.1804 -16.9849 2.1077 H 1 UNK 0.1039
56 H12 18.2496 -15.9650 1.9501 H 1 UNK 0.2030
57 H13 17.1485 -14.7279 2.1496 H 1 UNK 0.2030
58 H14 18.3110 -13.8601 0.4659 H 1 UNK 0.0814
59 H15 17.1207 -14.7832 -0.4233 H 1 UNK 0.0814
60 H16 19.2398 -15.3815 -1.3592 H 1 UNK 0.0317
61 H17 18.7687 -16.7275 -0.3513 H 1 UNK 0.0317
62 H18 20.1665 -15.8413 1.4829 H 1 UNK 0.0269
63 H19 20.6392 -14.4971 0.4706 H 1 UNK 0.0269
64 H20 21.6107 -16.1086 -1.1599 H 1 UNK 0.0324
65 H21 21.2062 -17.4164 -0.0738 H 1 UNK 0.0324
66 H22 22.5922 -16.2606 1.6888 H 1 UNK 0.0914
67 H23 23.4456 -14.6539 -0.6016 H 1 UNK 0.2001
68 H24 24.1255 -14.6195 0.9186 H 1 UNK 0.2001
69 H25 22.5573 -14.1042 0.6958 H 1 UNK 0.2001
70 H26 6.9009 -11.7031 -1.0577 H 1 UNK 0.0261
71 H27 8.5146 -11.1414 -0.6924 H 1 UNK 0.0261
72 H28 7.2882 -11.1450 0.5521 H 1 UNK 0.0261
73 H29 9.3512 -13.9250 1.3503 H 1 UNK 0.2106
74 H30 12.1598 -11.9671 1.0805 H 1 UNK 0.2035
75 H31 12.8338 -11.3879 -1.7000 H 1 UNK 0.0778
76 H32 13.9166 -12.0496 -0.4988 H 1 UNK 0.0778
77 H33 13.2909 -10.4288 -0.3128 H 1 UNK 0.0778
78 H34 10.4761 -10.9976 -1.0848 H 1 UNK 0.0778
79 H35 11.0328 -10.0667 0.2851 H 1 UNK 0.0778
80 H36 9.9459 -11.4132 0.5274 H 1 UNK 0.0778
81 H37 9.8384 -14.9127 -3.5086 H 1 UNK 0.2112
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
3 2 3 ar
4 3 4 ar
5 3 19 1
6 4 5 ar
7 4 7 1
8 5 6 ar
9 5 10 1
10 7 8 2
11 7 20 0
12 8 9 1
13 8 11 0
14 9 10 1
15 9 14 1
16 10 38 1
17 10 39 1
18 11 12 1
19 11 21 2
20 12 13 1
21 12 15 1
22 12 43 1
23 13 14 1
24 13 18 1
25 15 16 2
26 15 22 0
27 16 17 0
28 16 24 2
29 17 18 1
30 17 23 2
31 18 40 1
32 24 25 1
33 24 26 0
34 25 27 1
35 27 28 1
36 28 29 1
37 29 30 1
38 30 31 1
39 31 32 1
40 32 33 1
41 33 34 1
42 33 35 1
43 35 36 ar
44 35 37 ar
45 40 41 1
46 40 42 1
47 1 44 1
48 2 45 1
49 6 46 1
50 9 47 1
51 13 48 1
52 14 49 1
53 14 50 1
54 18 51 1
55 19 52 1
56 25 53 1
57 27 54 1
58 27 55 1
59 28 56 1
60 28 57 1
61 29 58 1
62 29 59 1
63 30 60 1
64 30 61 1
65 31 62 1
66 31 63 1
67 32 64 1
68 32 65 1
69 33 66 1
70 34 67 1
71 34 68 1
72 34 69 1
73 38 70 1
74 38 71 1
75 38 72 1
76 39 73 1
77 40 74 1
78 41 75 1
79 41 76 1
80 41 77 1
81 42 78 1
82 42 79 1
83 42 80 1
84 43 81 1
@<TRIPOS>MOLECULE
FDBD00145
43 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 0.6462 -0.1889 2.7630 Cl 1 UNK -0.0830
2 N -0.4392 -0.0896 -1.7148 N.4 1 UNK -0.1693
3 N1 -1.1342 -0.9044 -3.5599 N.4 1 UNK -0.3096
4 C -0.1541 0.0030 -0.2084 C.3 1 UNK 0.2487
5 C1 0.9178 -1.1183 0.2107 C.3 1 UNK 0.0512
6 C2 -1.4994 -0.0743 0.4304 C.3 1 UNK 0.0330
7 C3 0.7245 1.3132 0.0975 C.3 1 UNK 0.0330
8 C4 1.2608 -1.1960 1.5031 C.3 1 UNK 0.0514
9 C5 1.3571 -1.8700 -0.8149 C.3 1 UNK -0.0499
10 C6 -2.4572 0.9030 0.1595 C.3 1 UNK -0.0513
11 C7 0.1559 2.2192 0.9061 C.3 1 UNK -0.0513
12 C8 -1.8001 -1.1236 1.2987 C.3 1 UNK -0.0513
13 C9 1.9290 1.3563 -0.4896 C.3 1 UNK -0.0513
14 C10 -0.1081 0.8548 -2.5651 C.3 1 UNK 0.1901
15 C11 -1.0359 -1.1218 -2.2673 C.3 1 UNK 0.2466
16 C12 -0.5572 0.3259 -3.7523 C.3 1 UNK 0.0704
17 C13 2.1925 -2.1817 1.8284 C.3 1 UNK -0.0429
18 C14 2.2889 -2.8556 -0.4897 C.3 1 UNK -0.0612
19 C15 -3.7156 0.8308 0.7570 C.3 1 UNK -0.0613
20 C16 0.9185 3.3566 1.1717 C.3 1 UNK -0.0613
21 C17 -3.0584 -1.1959 1.8962 C.3 1 UNK -0.0613
22 C18 2.6916 2.4937 -0.2240 C.3 1 UNK -0.0613
23 C19 2.7066 -3.0115 0.8320 C.3 1 UNK -0.0604
24 C20 -4.0162 -0.2187 1.6253 C.3 1 UNK -0.0617
25 C21 2.1863 3.4938 0.6066 C.3 1 UNK -0.0617
26 H -1.5335 -1.4939 -4.2398 H 1 UNK 0.1705
27 H1 1.0255 -1.7264 -1.7816 H 1 UNK 0.0623
28 H2 -2.2348 1.6794 -0.4829 H 1 UNK 0.0623
29 H3 -0.7856 2.0837 1.3063 H 1 UNK 0.0623
30 H4 -1.0915 -1.8466 1.4991 H 1 UNK 0.0623
31 H5 2.2702 0.5966 -1.0991 H 1 UNK 0.0623
32 H6 0.3641 1.7554 -2.3890 H 1 UNK 0.1393
33 H7 -1.3709 -1.9617 -1.7701 H 1 UNK 0.1599
34 H8 -0.4715 0.7931 -4.6685 H 1 UNK 0.0869
35 H9 2.5015 -2.2971 2.8063 H 1 UNK 0.0632
36 H10 2.6693 -3.4695 -1.2269 H 1 UNK 0.0618
37 H11 -4.4242 1.5538 0.5567 H 1 UNK 0.0618
38 H12 0.5447 4.0966 1.7863 H 1 UNK 0.0618
39 H13 -3.2807 -1.9723 2.5387 H 1 UNK 0.0618
40 H14 3.6297 2.5952 -0.6421 H 1 UNK 0.0618
41 H15 3.3960 -3.7408 1.0727 H 1 UNK 0.0618
42 H16 -4.9472 -0.2722 2.0673 H 1 UNK 0.0618
43 H17 2.7505 4.3353 0.8031 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 8 1
2 2 4 1
3 2 14 1
4 2 15 1
5 3 15 1
6 3 16 1
7 4 5 1
8 4 6 1
9 4 7 1
10 5 8 1
11 5 9 1
12 6 10 1
13 6 12 1
14 7 11 1
15 7 13 1
16 8 17 1
17 9 18 1
18 10 19 1
19 11 20 1
20 12 21 1
21 13 22 1
22 14 16 1
23 17 23 1
24 18 23 1
25 19 24 1
26 20 25 1
27 21 24 1
28 22 25 1
29 3 26 1
30 9 27 1
31 10 28 1
32 11 29 1
33 12 30 1
34 13 31 1
35 14 32 1
36 15 33 1
37 16 34 1
38 17 35 1
39 18 36 1
40 19 37 1
41 20 38 1
42 21 39 1
43 22 40 1
44 23 41 1
45 24 42 1
46 25 43 1
@<TRIPOS>MOLECULE
FDBD00146
7 6 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.3728 1.3183 -0.0036 O.co2 1 UNK -0.2467
2 C 0.7797 0.2066 0.0004 C.2 1 UNK 0.3530
3 C1 -0.7213 0.2097 0.0005 C.3 1 UNK 0.0375
4 H -1.0791 -0.2971 -0.8713 H 1 UNK 0.0343
5 H1 -1.0789 -0.2909 0.8760 H 1 UNK 0.0343
6 H2 -1.0759 1.2192 -0.0030 H 1 UNK 0.0343
7 O1 1.3682 -0.9075 0.0043 O.co2 1 UNK -0.2467
@<TRIPOS>BOND
1 1 2 ar
2 2 7 ar
3 2 3 1
4 3 6 1
5 3 5 1
6 3 4 1
@<TRIPOS>MOLECULE
FDBD00147
19 19 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.1384 0.0001 0.1038 S.O2 1 UNK 0.0559
2 O 2.5829 1.2598 0.6834 O.2 1 UNK -0.1533
3 O1 2.5860 -1.2596 0.6813 O.2 1 UNK -0.1533
4 N 2.5075 0.0003 -1.5645 N.3 1 UNK -0.2035
5 N1 -3.8060 -0.0006 -0.0440 N.pl3 1 UNK -0.3580
6 C 0.3930 0.0001 0.0584 C.ar 1 UNK 0.1051
7 C1 -0.3043 1.2080 0.0404 C.ar 1 UNK -0.0336
8 C2 -0.3041 -1.2079 0.0414 C.ar 1 UNK -0.0336
9 C3 -2.3959 -0.0001 -0.0118 C.ar 1 UNK 0.0247
10 C4 -1.6987 1.2079 0.0053 C.ar 1 UNK -0.0392
11 C5 -1.6986 -1.2080 0.0063 C.ar 1 UNK -0.0392
12 H 3.5199 0.0003 -1.6887 H 1 UNK 0.1442
13 H1 2.1115 0.8332 -2.0002 H 1 UNK 0.1442
14 H2 -4.2984 0.8518 -0.0568 H 1 UNK 0.1423
15 H3 -4.2979 -0.8534 -0.0537 H 1 UNK 0.1423
16 H4 0.2115 2.1018 0.0531 H 1 UNK 0.0638
17 H5 0.2118 -2.1016 0.0548 H 1 UNK 0.0638
18 H6 -2.2146 2.1016 -0.0080 H 1 UNK 0.0636
19 H7 -2.2144 -2.1018 -0.0063 H 1 UNK 0.0636
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 4 1
4 1 6 1
5 5 9 1
6 6 7 ar
7 6 8 ar
8 7 10 ar
9 8 11 ar
10 9 10 ar
11 9 11 ar
12 4 12 1
13 4 13 1
14 5 14 1
15 5 15 1
16 7 16 1
17 8 17 1
18 10 18 1
19 11 19 1
@<TRIPOS>MOLECULE
FDBD00148
14 14 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.7919 0.0017 0.0374 O.3 1 UNK -0.2735
2 O1 1.3808 1.4506 -0.0254 O.2 1 UNK -0.2674
3 N -0.9168 1.0954 -0.1404 N.am 1 UNK -0.1896
4 N1 1.4961 -1.4060 -0.2218 N.4 1 UNK 0.2291
5 C 0.3914 -0.7225 0.4202 C.3 1 UNK 0.0811
6 C1 -0.9581 -1.1481 -0.1243 C.3 1 UNK 0.1243
7 C2 0.3985 0.7289 0.0544 C.2 1 UNK 0.2860
8 H -1.2090 2.0060 -0.3742 H 1 UNK 0.1826
9 H1 1.4805 -2.3931 0.0349 H 1 UNK 0.2003
10 H2 2.3763 -0.9896 0.0820 H 1 UNK 0.2003
11 H3 1.4091 -1.3165 -1.2341 H 1 UNK 0.2003
12 H4 0.5137 -0.9386 1.4610 H 1 UNK 0.0973
13 H5 -0.8810 -1.4163 -1.1573 H 1 UNK 0.0646
14 H6 -1.3477 -2.0060 0.3828 H 1 UNK 0.0646
@<TRIPOS>BOND
1 1 3 1
2 1 6 1
3 2 7 2
4 3 7 am
5 4 5 1
6 5 6 1
7 5 7 1
8 3 8 1
9 4 9 1
10 4 10 1
11 4 11 1
12 5 12 1
13 6 13 1
14 6 14 1
@<TRIPOS>MOLECULE
FDBD00149
23 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.4956 -2.5151 -0.0002 Cl 1 UNK -0.0815
2 Cl1 4.9000 -0.4201 0.0005 Cl 1 UNK -0.0820
3 O -4.9935 -0.2745 0.0012 O.2 1 UNK -0.2508
4 N -1.5654 -0.6490 -0.0003 N.pl3 1 UNK -0.2118
5 N1 -0.7067 1.5399 0.0000 N.pl3 1 UNK -0.2072
6 N2 -3.0609 1.0301 -0.0006 N.am 1 UNK -0.0049
7 C -0.2858 -1.3187 -0.0003 C.3 1 UNK 0.0907
8 C1 0.8599 -0.3322 0.0001 C.ar 1 UNK 0.0402
9 C2 -1.7912 0.7037 -0.0006 C.2 1 UNK 0.3703
10 C3 -2.8201 -1.3578 0.0002 C.3 1 UNK 0.1549
11 C4 0.6141 1.0565 0.0003 C.ar 1 UNK 0.0989
12 C5 -3.7741 -0.1650 -0.0003 C.2 1 UNK 0.3408
13 C6 2.1795 -0.8033 -0.0001 C.ar 1 UNK 0.0683
14 C7 1.6957 1.9462 0.0002 C.ar 1 UNK -0.0234
15 C8 3.2472 0.0936 -0.0001 C.ar 1 UNK 0.0598
16 C9 3.0057 1.4658 0.0000 C.ar 1 UNK -0.0389
17 H -0.8567 2.5129 0.0002 H 1 UNK 0.2510
18 H1 -0.2152 -1.9322 -0.8741 H 1 UNK 0.0687
19 H2 -0.2180 -1.9100 0.8889 H 1 UNK 0.0687
20 H3 -2.9373 -1.9639 0.8742 H 1 UNK 0.0749
21 H4 -2.9544 -2.0525 -0.8024 H 1 UNK 0.0749
22 H5 1.5227 2.9636 0.0003 H 1 UNK 0.0651
23 H6 3.7972 2.1281 -0.0001 H 1 UNK 0.0634
@<TRIPOS>BOND
1 1 13 1
2 2 15 1
3 3 12 2
4 4 7 1
5 4 9 1
6 4 10 1
7 5 9 1
8 5 11 1
9 6 9 2
10 6 12 1
11 7 8 1
12 8 11 ar
13 8 13 ar
14 10 12 1
15 11 14 ar
16 13 15 ar
17 14 16 ar
18 15 16 ar
19 5 17 1
20 7 18 1
21 7 19 1
22 10 20 1
23 10 21 1
24 14 22 1
25 16 23 1
@<TRIPOS>MOLECULE
FDBD00150
21 20 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -4.2047 1.4290 -0.8042 Cl 1 UNK -0.1237
2 Cl1 3.6917 -0.4395 -1.6893 Cl 1 UNK -0.1238
3 O 0.3096 1.5770 0.8902 O.2 1 UNK -0.2508
4 O1 -1.7696 -2.4208 -0.0418 O.2 1 UNK -0.1256
5 N -0.7999 -0.4041 0.4257 N.am 1 UNK -0.1401
6 N1 1.5576 -0.3288 0.5803 N.am 1 UNK -0.2967
7 N2 -0.6819 -1.8620 0.1353 N.2 1 UNK 0.0527
8 C -2.1299 0.1909 0.4652 C.3 1 UNK 0.0557
9 C1 2.8305 0.3241 0.7855 C.3 1 UNK 0.0265
10 C2 0.3521 0.3660 0.6495 C.2 1 UNK 0.3242
11 C3 -2.5800 0.7048 -0.8919 C.3 1 UNK 0.0405
12 C4 3.4246 0.8634 -0.5047 C.3 1 UNK 0.0382
13 H 1.5419 -1.2938 0.3857 H 1 UNK 0.1503
14 H1 -2.1192 1.0087 1.1551 H 1 UNK 0.0498
15 H2 -2.8173 -0.5713 0.7677 H 1 UNK 0.0498
16 H3 3.5138 -0.3823 1.2086 H 1 UNK 0.0474
17 H4 2.6671 1.1551 1.4395 H 1 UNK 0.0474
18 H5 -1.8863 1.4453 -1.2316 H 1 UNK 0.0446
19 H6 -2.6151 -0.1214 -1.5709 H 1 UNK 0.0446
20 H7 2.7526 1.5829 -0.9237 H 1 UNK 0.0445
21 H8 4.3689 1.3133 -0.2792 H 1 UNK 0.0445
@<TRIPOS>BOND
1 1 11 1
2 2 12 1
3 3 10 2
4 4 7 2
5 5 7 1
6 5 8 1
7 5 10 am
8 6 9 1
9 6 10 am
10 8 11 1
11 9 12 1
12 6 13 1
13 8 14 1
14 8 15 1
15 9 16 1
16 9 17 1
17 11 18 1
18 11 19 1
19 12 20 1
20 12 21 1
@<TRIPOS>MOLECULE
FDBD00151
31 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.3220 1.1320 -0.3603 S.O2 1 UNK 0.0746
2 O -2.6489 1.1014 0.3719 O.2 1 UNK -0.3377
3 O1 0.2935 1.7216 -1.6936 O.2 1 UNK -0.1499
4 O2 -0.0019 1.9723 0.7862 O.2 1 UNK -0.1499
5 N -0.7014 -0.2540 -0.3665 N.pl3 1 UNK -0.1831
6 N1 -4.0139 0.9303 0.5675 N.ar 1 UNK -0.0810
7 N2 5.7212 -1.2182 0.4665 N.pl3 1 UNK -0.3580
8 C 1.9072 0.4418 -0.1174 C.ar 1 UNK 0.1087
9 C1 -2.0951 -0.0680 -0.0642 C.ar 1 UNK 0.2399
10 C2 -3.0876 -1.0190 -0.1599 C.ar 1 UNK 0.0350
11 C3 -4.2525 -0.3437 0.2434 C.ar 1 UNK 0.0854
12 C4 2.6807 0.0677 -1.2163 C.ar 1 UNK -0.0333
13 C5 2.4002 0.2642 1.1754 C.ar 1 UNK -0.0333
14 C6 -2.9543 -2.4220 -0.5874 C.3 1 UNK -0.0330
15 C7 3.9471 -0.4840 -1.0224 C.ar 1 UNK -0.0392
16 C8 3.6667 -0.2873 1.3691 C.ar 1 UNK -0.0392
17 C9 4.4401 -0.6615 0.2702 C.ar 1 UNK 0.0247
18 C10 -5.6230 -0.8738 0.3375 C.3 1 UNK -0.0188
19 H -0.3425 -1.1476 -0.5711 H 1 UNK 0.1768
20 H1 6.2672 -1.4824 -0.3089 H 1 UNK 0.1423
21 H2 6.0693 -1.3426 1.3790 H 1 UNK 0.1423
22 H3 2.3160 0.1991 -2.1727 H 1 UNK 0.0638
23 H4 1.8280 0.5408 1.9884 H 1 UNK 0.0638
24 H5 -1.9321 -2.6255 -0.8294 H 1 UNK 0.0280
25 H6 -3.5655 -2.5919 -1.4491 H 1 UNK 0.0280
26 H7 -3.2685 -3.0679 0.2057 H 1 UNK 0.0280
27 H8 4.5193 -0.7609 -1.8354 H 1 UNK 0.0636
28 H9 4.0316 -0.4185 2.3255 H 1 UNK 0.0636
29 H10 -6.2814 -0.1019 0.6775 H 1 UNK 0.0294
30 H11 -5.6430 -1.6900 1.0291 H 1 UNK 0.0294
31 H12 -5.9405 -1.2147 -0.6258 H 1 UNK 0.0294
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 5 1
4 1 8 1
5 2 6 ar
6 2 9 ar
7 5 9 1
8 6 11 ar
9 7 17 1
10 8 12 ar
11 8 13 ar
12 9 10 ar
13 10 11 ar
14 10 14 1
15 11 18 1
16 12 15 ar
17 13 16 ar
18 15 17 ar
19 16 17 ar
20 5 19 1
21 7 20 1
22 7 21 1
23 12 22 1
24 13 23 1
25 14 24 1
26 14 25 1
27 14 26 1
28 15 27 1
29 16 28 1
30 18 29 1
31 18 30 1
32 18 31 1
@<TRIPOS>MOLECULE
FDBD00152
45 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.3954 -1.7122 -0.3795 O.3 1 UNK -0.4892
2 O1 -4.1582 -2.0204 -0.4451 O.3 1 UNK -0.3831
3 O2 4.0373 1.5035 -0.3111 O.3 1 UNK -0.3826
4 N -2.9238 1.2955 0.6468 N.4 1 UNK 0.2307
5 C -3.5569 -1.0932 0.4633 C.3 1 UNK 0.1285
6 C1 -3.5555 0.2885 -0.1950 C.3 1 UNK -0.0035
7 C2 -2.8852 2.5868 -0.0258 C.3 1 UNK -0.0283
8 C3 -2.1591 -1.5960 0.8171 C.3 1 UNK 0.1204
9 C4 -2.1014 2.4803 -1.3309 C.3 1 UNK -0.0219
10 C5 -2.2641 3.6250 0.9032 C.3 1 UNK -0.0219
11 C6 -0.0458 -1.5095 -0.2701 C.ar 1 UNK 0.1206
12 C7 2.6957 -1.0965 -0.0452 C.ar 1 UNK -0.0450
13 C8 4.1656 -0.8757 0.0746 C.3 1 UNK -0.0042
14 C9 0.6033 -1.8232 0.9192 C.ar 1 UNK -0.0197
15 C10 0.6638 -0.9911 -1.3481 C.ar 1 UNK -0.0197
16 C11 1.9782 -1.6160 1.0320 C.ar 1 UNK -0.0550
17 C12 2.0386 -0.7840 -1.2354 C.ar 1 UNK -0.0550
18 C13 4.5201 0.5204 0.5956 C.3 1 UNK 0.0513
19 C14 4.3427 2.8179 0.1343 C.3 1 UNK 0.0365
20 H -5.0481 -1.7132 -0.6788 H 1 UNK 0.2102
21 H1 -1.9706 1.0018 0.8604 H 1 UNK 0.2017
22 H2 -3.4682 1.3912 1.5040 H 1 UNK 0.2017
23 H3 -4.1025 -1.0111 1.3801 H 1 UNK 0.0681
24 H4 -3.0226 0.2291 -1.1209 H 1 UNK 0.0841
25 H5 -4.5730 0.5804 -0.3510 H 1 UNK 0.0841
26 H6 -3.8816 2.8940 -0.2661 H 1 UNK 0.0845
27 H7 -1.6850 -0.9029 1.4802 H 1 UNK 0.0725
28 H8 -2.2272 -2.5492 1.2984 H 1 UNK 0.0725
29 H9 -1.0981 2.1738 -1.1204 H 1 UNK 0.0284
30 H10 -2.0885 3.4329 -1.8180 H 1 UNK 0.0284
31 H11 -2.5680 1.7595 -1.9694 H 1 UNK 0.0284
32 H12 -1.2661 3.3296 1.1517 H 1 UNK 0.0284
33 H13 -2.8475 3.6981 1.7972 H 1 UNK 0.0284
34 H14 -2.2430 4.5756 0.4124 H 1 UNK 0.0284
35 H15 4.6093 -1.0023 -0.8908 H 1 UNK 0.0335
36 H16 4.5396 -1.5860 0.7820 H 1 UNK 0.0335
37 H17 0.0701 -2.2076 1.7148 H 1 UNK 0.0654
38 H18 0.1753 -0.7607 -2.2275 H 1 UNK 0.0654
39 H19 2.4644 -1.8471 1.9125 H 1 UNK 0.0621
40 H20 2.5696 -0.3996 -2.0325 H 1 UNK 0.0621
41 H21 4.0690 0.6680 1.5546 H 1 UNK 0.0563
42 H22 5.5829 0.6083 0.6830 H 1 UNK 0.0563
43 H23 3.9657 3.5298 -0.5700 H 1 UNK 0.0523
44 H24 5.4036 2.9281 0.2197 H 1 UNK 0.0523
45 H25 3.8888 2.9856 1.0886 H 1 UNK 0.0523
@<TRIPOS>BOND
1 1 8 1
2 1 11 1
3 2 5 1
4 3 18 1
5 3 19 1
6 4 6 1
7 4 7 1
8 5 6 1
9 5 8 1
10 7 9 1
11 7 10 1
12 11 14 ar
13 11 15 ar
14 12 13 1
15 12 16 ar
16 12 17 ar
17 13 18 1
18 14 16 ar
19 15 17 ar
20 2 20 1
21 4 21 1
22 4 22 1
23 5 23 1
24 6 24 1
25 6 25 1
26 7 26 1
27 8 27 1
28 8 28 1
29 9 29 1
30 9 30 1
31 9 31 1
32 10 32 1
33 10 33 1
34 10 34 1
35 13 35 1
36 13 36 1
37 14 37 1
38 15 38 1
39 16 39 1
40 17 40 1
41 18 41 1
42 18 42 1
43 19 43 1
44 19 44 1
45 19 45 1
@<TRIPOS>MOLECULE
FDBD00153
32 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.6024 -1.3080 -0.4353 O.2 1 UNK -0.2703
2 N -0.2919 -1.1041 -0.0554 N.am 1 UNK -0.2680
3 C 0.8354 -0.2010 0.1004 C.ar 1 UNK 0.0394
4 C1 0.0080 -2.5446 -0.1137 C.3 1 UNK 0.0173
5 C2 1.5057 0.2166 -1.0157 C.ar 1 UNK -0.0290
6 C3 1.1585 0.1791 1.3751 C.ar 1 UNK -0.0400
7 C4 -1.6037 -0.6186 -0.2271 C.2 1 UNK 0.2433
8 C5 2.5851 1.0835 -0.8452 C.ar 1 UNK -0.0571
9 C6 -0.0982 -3.1892 1.2529 C.3 1 UNK -0.0489
10 C7 1.1361 -0.2108 -2.3991 C.3 1 UNK -0.0379
11 C8 2.2379 1.0460 1.5454 C.ar 1 UNK -0.0600
12 C9 2.9512 1.4982 0.4354 C.ar 1 UNK -0.0614
13 C10 -1.7544 0.8655 -0.1581 C.2 1 UNK -0.0035
14 C11 -2.9145 1.4072 0.2369 C.2 1 UNK -0.0822
15 C12 -3.1529 2.8802 0.3035 C.3 1 UNK -0.0464
16 H 1.0027 -2.6780 -0.4847 H 1 UNK 0.0466
17 H1 -0.7055 -3.0102 -0.7610 H 1 UNK 0.0466
18 H2 0.6200 -0.1652 2.1853 H 1 UNK 0.0636
19 H3 3.1129 1.4181 -1.6665 H 1 UNK 0.0621
20 H4 0.6087 -2.7367 1.9166 H 1 UNK 0.0245
21 H5 0.1090 -4.2357 1.1707 H 1 UNK 0.0245
22 H6 -1.0873 -3.0505 1.6368 H 1 UNK 0.0245
23 H7 0.2941 -0.8697 -2.3559 H 1 UNK 0.0278
24 H8 1.9637 -0.7187 -2.8486 H 1 UNK 0.0278
25 H9 0.8858 0.6499 -2.9834 H 1 UNK 0.0278
26 H10 2.5088 1.3528 2.4928 H 1 UNK 0.0618
27 H11 3.7498 2.1396 0.5615 H 1 UNK 0.0618
28 H12 -0.9628 1.4756 -0.4154 H 1 UNK 0.0666
29 H13 -3.6828 0.7742 0.5091 H 1 UNK 0.0571
30 H14 -2.2700 3.3988 -0.0071 H 1 UNK 0.0272
31 H15 -3.3945 3.1573 1.3084 H 1 UNK 0.0272
32 H16 -3.9650 3.1397 -0.3431 H 1 UNK 0.0272
@<TRIPOS>BOND
1 1 7 2
2 2 3 1
3 2 4 1
4 2 7 am
5 3 5 ar
6 3 6 ar
7 4 9 1
8 5 8 ar
9 5 10 1
10 6 11 ar
11 7 13 1
12 8 12 ar
13 11 12 ar
14 13 14 2
15 14 15 1
16 4 16 1
17 4 17 1
18 6 18 1
19 8 19 1
20 9 20 1
21 9 21 1
22 9 22 1
23 10 23 1
24 10 24 1
25 10 25 1
26 11 26 1
27 12 27 1
28 13 28 1
29 14 29 1
30 15 30 1
31 15 31 1
32 15 32 1
@<TRIPOS>MOLECULE
FDBD00154
37 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.4050 -1.8146 0.3757 O.3 1 UNK -0.5606
2 O1 -2.4069 1.8164 0.3708 O.3 1 UNK -0.5606
3 O2 2.2154 1.9620 -1.4175 O.2 1 UNK -0.2864
4 O3 -2.2113 -1.9684 -1.4044 O.2 1 UNK -0.2864
5 O4 0.4363 -2.4066 -0.5979 O.3 1 UNK -0.7556
6 O5 -0.4350 2.4040 -0.5991 O.3 1 UNK -0.7556
7 C 0.0113 -0.0057 -1.9012 C.3 1 UNK 0.0188
8 C1 1.2230 -0.2094 -1.0683 C.2 1 UNK 0.0797
9 C2 -1.2201 0.2046 -1.0620 C.2 1 UNK 0.0797
10 C3 -2.1942 -0.7029 -0.8580 C.2 1 UNK 0.2051
11 C4 2.1964 0.6990 -0.8653 C.2 1 UNK 0.2051
12 C5 -3.3466 -0.3916 -0.0092 C.ar 1 UNK 0.1174
13 C6 3.3460 0.3918 -0.0112 C.ar 1 UNK 0.1174
14 C7 -3.4183 0.8644 0.5829 C.ar 1 UNK 0.2745
15 C8 3.4155 -0.8616 0.5868 C.ar 1 UNK 0.2745
16 C9 -1.3026 1.5530 -0.4282 C.2 1 UNK 0.1809
17 C10 1.3034 -1.5548 -0.4281 C.2 1 UNK 0.1809
18 C11 -4.3888 -1.2945 0.2424 C.ar 1 UNK -0.0422
19 C12 4.3874 1.2957 0.2397 C.ar 1 UNK -0.0422
20 C13 4.4756 -1.2342 1.4146 C.ar 1 UNK 0.0347
21 C14 -4.4811 1.2408 1.4053 C.ar 1 UNK 0.0347
22 C15 5.4574 0.9388 1.0674 C.ar 1 UNK -0.0605
23 C16 -5.4617 -0.9338 1.0647 C.ar 1 UNK -0.0605
24 C17 5.5010 -0.3250 1.6543 C.ar 1 UNK -0.0531
25 C18 -5.5073 0.3327 1.6457 C.ar 1 UNK -0.0531
26 H 2.4769 -2.6517 0.7904 H 1 UNK 0.5623
27 H1 -2.4801 2.6554 0.7815 H 1 UNK 0.5623
28 H2 -0.1336 -0.8685 -2.5173 H 1 UNK 0.0369
29 H3 0.1613 0.8722 -2.4942 H 1 UNK 0.0369
30 H4 -4.3645 -2.2344 -0.1830 H 1 UNK 0.0628
31 H5 4.3647 2.2336 -0.1903 H 1 UNK 0.0628
32 H6 4.4986 -2.1725 1.8436 H 1 UNK 0.0709
33 H7 -4.5055 2.1811 1.8299 H 1 UNK 0.0709
34 H8 6.2176 1.6139 1.2442 H 1 UNK 0.0618
35 H9 -6.2226 -1.6081 1.2419 H 1 UNK 0.0618
36 H10 6.2914 -0.5853 2.2646 H 1 UNK 0.0620
37 H11 -6.2998 0.5958 2.2522 H 1 UNK 0.0620
@<TRIPOS>BOND
1 1 15 1
2 1 17 1
3 2 14 1
4 2 16 1
5 3 11 2
6 4 10 2
7 5 17 0
8 6 16 0
9 7 8 1
10 7 9 1
11 8 11 1
12 8 17 2
13 9 10 1
14 9 16 2
15 10 12 1
16 11 13 1
17 12 14 ar
18 12 18 ar
19 13 15 ar
20 13 19 ar
21 14 21 ar
22 15 20 ar
23 18 23 ar
24 19 22 ar
25 20 24 ar
26 21 25 ar
27 22 24 ar
28 23 25 ar
29 1 26 1
30 2 27 1
31 7 28 1
32 7 29 1
33 18 30 1
34 19 31 1
35 20 32 1
36 21 33 1
37 22 34 1
38 23 35 1
39 24 36 1
40 25 37 1
@<TRIPOS>MOLECULE
FDBD00155
50 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.0416 1.1398 -2.2052 S.3 1 UNK -0.1311
2 S1 -3.9906 -0.8113 -0.4686 S.3 1 UNK -0.0287
3 S2 3.0903 -3.5874 1.3712 S.2 1 UNK -0.0604
4 O 0.9932 2.0506 2.2533 O.2 1 UNK -0.2731
5 O1 -2.1155 2.6804 2.3663 O.co2 1 UNK -0.5433
6 O2 -2.5458 0.4388 2.2233 O.co2 1 UNK -0.5433
7 O3 4.0223 1.5348 1.3465 O.2 1 UNK -0.2683
8 O4 5.6180 1.3341 -1.3116 O.2 1 UNK -0.3964
9 N -0.3003 2.0029 0.2822 N.am 1 UNK -0.2533
10 N1 2.5790 1.2678 -0.4853 N.am 1 UNK -0.2963
11 N2 5.4496 -0.0209 -0.9941 N.2 1 UNK -0.0779
12 N3 -6.4195 -2.1289 -0.3311 N.ar 1 UNK -0.0403
13 N4 4.9012 -2.6344 -0.2082 N.ar 1 UNK -0.2233
14 N5 -6.6350 0.0150 -0.5763 N.ar 1 UNK -0.1918
15 N6 -7.7413 -1.9087 -0.3620 N.ar 1 UNK 0.1373
16 N7 -7.8669 -0.5957 -0.5116 N.ar 1 UNK -0.0027
17 N8 4.9381 -4.9828 0.0636 N.pl3 1 UNK -0.3375
18 C 0.3153 2.4239 -0.9631 C.3 1 UNK 0.1041
19 C1 1.6597 2.3702 -0.2050 C.3 1 UNK 0.1286
20 C2 0.7906 2.1471 1.0655 C.2 1 UNK 0.2438
21 C3 -1.5986 1.6203 0.3909 C.2 1 UNK 0.0607
22 C4 -2.3417 1.3216 -0.7013 C.2 1 UNK -0.0262
23 C5 -1.7753 1.2876 -2.1191 C.3 1 UNK 0.0195
24 C6 -3.8094 0.9687 -0.6692 C.3 1 UNK 0.0293
25 C7 -2.1417 1.4820 1.7504 C.2 1 UNK 0.0860
26 C8 3.6615 0.9726 0.3251 C.2 1 UNK 0.2684
27 C9 4.4634 -0.2037 -0.1687 C.2 1 UNK 0.1897
28 C10 -5.7539 -0.9520 -0.4621 C.ar 1 UNK 0.3637
29 C11 4.1520 -1.5718 0.2579 C.ar 1 UNK 0.1067
30 C12 3.1270 -1.8907 1.1236 C.ar 1 UNK 0.0067
31 C13 -5.9077 -3.4671 -0.1774 C.3 1 UNK 0.1707
32 C14 4.4315 -3.7462 0.3126 C.ar 1 UNK 0.1562
33 C15 6.7092 1.4433 -2.2124 C.3 1 UNK 0.1072
34 H 2.4214 0.7129 -1.2831 H 1 UNK 0.1499
35 H1 -6.4525 0.9763 -0.6854 H 1 UNK 0.1972
36 H2 4.5359 -5.7743 0.4890 H 1 UNK 0.1442
37 H3 5.7072 -5.0869 -0.5421 H 1 UNK 0.1442
38 H4 0.0655 3.3006 -1.5233 H 1 UNK 0.0644
39 H5 2.3830 3.1493 -0.3263 H 1 UNK 0.0622
40 H6 -2.2032 0.4504 -2.6299 H 1 UNK 0.0423
41 H7 -2.0259 2.2254 -2.5693 H 1 UNK 0.0423
42 H8 -4.2795 1.4703 0.1507 H 1 UNK 0.0428
43 H9 -4.2712 1.2746 -1.5847 H 1 UNK 0.0428
44 H10 2.4809 -1.2122 1.5563 H 1 UNK 0.0716
45 H11 -6.7240 -4.1548 -0.1025 H 1 UNK 0.1018
46 H12 -5.3128 -3.5217 0.7103 H 1 UNK 0.1018
47 H13 -5.3063 -3.7186 -1.0259 H 1 UNK 0.1018
48 H14 6.8576 2.4712 -2.4700 H 1 UNK 0.0687
49 H15 6.4985 0.8806 -3.0977 H 1 UNK 0.0687
50 H16 7.5942 1.0605 -1.7486 H 1 UNK 0.0687
@<TRIPOS>BOND
1 1 18 1
2 1 23 1
3 2 24 1
4 2 28 1
5 3 30 ar
6 3 32 ar
7 4 20 2
8 5 25 ar
9 6 25 ar
10 7 26 2
11 8 11 1
12 8 33 1
13 9 18 1
14 9 20 am
15 9 21 1
16 10 19 1
17 10 26 am
18 11 27 2
19 12 15 ar
20 12 28 ar
21 12 31 1
22 13 29 ar
23 13 32 ar
24 14 16 ar
25 14 28 ar
26 15 16 ar
27 17 32 1
28 18 19 1
29 19 20 1
30 21 22 2
31 21 25 1
32 22 23 1
33 22 24 1
34 26 27 1
35 27 29 1
36 29 30 ar
37 10 34 1
38 14 35 1
39 17 36 1
40 17 37 1
41 18 38 1
42 19 39 1
43 23 40 1
44 23 41 1
45 24 42 1
46 24 43 1
47 30 44 1
48 31 45 1
49 31 46 1
50 31 47 1
51 33 48 1
52 33 49 1
53 33 50 1
@<TRIPOS>MOLECULE
FDBD00156
44 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.5619 2.7899 -1.4850 O.2 1 UNK -0.2751
2 N 2.6471 -0.1268 0.2962 N.4 1 UNK 0.2354
3 N1 -3.9976 0.6057 -0.7320 N.am 1 UNK -0.2850
4 C 1.2922 -0.5733 -0.0092 C.3 1 UNK -0.0278
5 C1 0.3149 -0.2398 1.1285 C.3 1 UNK 0.0130
6 C2 -1.0661 -0.7145 0.8410 C.ar 1 UNK -0.0370
7 C3 2.6776 1.3221 0.5008 C.3 1 UNK -0.0321
8 C4 3.5684 -0.5084 -0.7753 C.3 1 UNK -0.0321
9 C5 -1.9838 0.0853 0.1884 C.ar 1 UNK -0.0141
10 C6 -1.8383 1.4775 -0.3384 C.3 1 UNK 0.0514
11 C7 -3.2714 -0.3778 -0.0699 C.ar 1 UNK 0.0373
12 C8 4.0978 1.7824 0.8199 C.3 1 UNK -0.0153
13 C9 3.5854 -2.0255 -0.9443 C.3 1 UNK -0.0153
14 C10 -1.4723 -1.9950 1.2301 C.ar 1 UNK -0.0580
15 C11 -3.2225 1.7526 -0.9367 C.2 1 UNK 0.2216
16 C12 -3.6979 -1.6362 0.3030 C.ar 1 UNK -0.0402
17 C13 -2.7768 -2.4517 0.9632 C.ar 1 UNK -0.0597
18 C14 4.1530 3.2835 1.0584 C.3 1 UNK -0.0605
19 C15 4.5523 -2.4501 -2.0387 C.3 1 UNK -0.0605
20 H 2.9466 -0.5820 1.1584 H 1 UNK 0.2033
21 H1 -4.9342 0.5080 -1.0191 H 1 UNK 0.1548
22 H2 1.3016 -1.6327 -0.1591 H 1 UNK 0.0818
23 H3 0.9638 -0.0645 -0.8914 H 1 UNK 0.0818
24 H4 0.2932 0.8214 1.2641 H 1 UNK 0.0365
25 H5 0.6564 -0.7385 2.0115 H 1 UNK 0.0365
26 H6 2.0325 1.5772 1.3154 H 1 UNK 0.0814
27 H7 2.3474 1.8070 -0.3940 H 1 UNK 0.0814
28 H8 4.5535 -0.1694 -0.5312 H 1 UNK 0.0814
29 H9 3.2426 -0.0599 -1.6905 H 1 UNK 0.0814
30 H10 -1.0760 1.5297 -1.0875 H 1 UNK 0.0408
31 H11 -1.5474 2.1874 0.4075 H 1 UNK 0.0408
32 H12 4.7367 1.5366 -0.0025 H 1 UNK 0.0314
33 H13 4.4204 1.2871 1.7118 H 1 UNK 0.0314
34 H14 2.6013 -2.3585 -1.2005 H 1 UNK 0.0314
35 H15 3.9060 -2.4639 -0.0224 H 1 UNK 0.0314
36 H16 -0.8067 -2.6134 1.7195 H 1 UNK 0.0620
37 H17 -4.6568 -1.9606 0.1024 H 1 UNK 0.0636
38 H18 -3.0556 -3.4003 1.2590 H 1 UNK 0.0618
39 H19 3.8333 3.7969 0.1757 H 1 UNK 0.0232
40 H20 5.1564 3.5705 1.2942 H 1 UNK 0.0232
41 H21 3.5081 3.5392 1.8730 H 1 UNK 0.0232
42 H22 4.2476 -2.0207 -2.9702 H 1 UNK 0.0232
43 H23 4.5520 -3.5170 -2.1207 H 1 UNK 0.0232
44 H24 5.5376 -2.1114 -1.7952 H 1 UNK 0.0232
@<TRIPOS>BOND
1 1 15 2
2 2 4 1
3 2 7 1
4 2 8 1
5 3 11 1
6 3 15 am
7 4 5 1
8 5 6 1
9 6 9 ar
10 6 14 ar
11 7 12 1
12 8 13 1
13 9 10 1
14 9 11 ar
15 10 15 1
16 11 16 ar
17 12 18 1
18 13 19 1
19 14 17 ar
20 16 17 ar
21 2 20 1
22 3 21 1
23 4 22 1
24 4 23 1
25 5 24 1
26 5 25 1
27 7 26 1
28 7 27 1
29 8 28 1
30 8 29 1
31 10 30 1
32 10 31 1
33 12 32 1
34 12 33 1
35 13 34 1
36 13 35 1
37 14 36 1
38 16 37 1
39 17 38 1
40 18 39 1
41 18 40 1
42 18 41 1
43 19 42 1
44 19 43 1
45 19 44 1
@<TRIPOS>MOLECULE
FDBD00157
48 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.6726 0.6347 -0.0227 O.3 1 UNK -0.4586
2 O1 -3.2526 -0.8355 0.5286 O.3 1 UNK -0.4646
3 O2 2.3398 2.2589 1.5929 O.2 1 UNK -0.2452
4 O3 -0.1394 -1.8581 -2.8014 O.2 1 UNK -0.2416
5 O4 -3.4538 0.8381 2.1155 O.2 1 UNK -0.2452
6 N -1.0744 2.4888 -1.2918 N.pl3 1 UNK -0.3207
7 N1 -0.3127 -0.8225 -1.8992 N.ar 1 UNK -0.0486
8 N2 0.2104 -3.0392 -2.1698 N.ar 1 UNK -0.0489
9 C -0.4405 0.7015 0.8132 C.3 1 UNK 0.0528
10 C1 0.5968 1.5991 0.1287 C.2 1 UNK 0.0652
11 C2 -1.8738 0.9895 0.3553 C.2 1 UNK 0.0652
12 C3 -0.1063 -0.7427 0.5719 C.ar 1 UNK -0.0043
13 C4 0.2484 2.4270 -0.8826 C.2 1 UNK 0.0157
14 C5 -2.1249 1.8304 -0.6733 C.2 1 UNK 0.0157
15 C6 -0.0727 -1.3457 -0.6904 C.ar 1 UNK 0.1382
16 C7 1.9643 1.5576 0.6717 C.2 1 UNK 0.3378
17 C8 0.2005 -1.5862 1.6463 C.ar 1 UNK -0.0554
18 C9 1.1913 3.3182 -1.6450 C.3 1 UNK -0.0260
19 C10 -2.9526 0.3450 1.1219 C.2 1 UNK 0.3373
20 C11 -3.4867 2.1413 -1.2334 C.3 1 UNK -0.0260
21 C12 0.2597 -2.7549 -0.8623 C.ar 1 UNK 0.1345
22 C13 0.5245 -2.9583 1.4789 C.ar 1 UNK -0.0592
23 C14 0.5668 -3.5939 0.2245 C.ar 1 UNK -0.0308
24 C15 4.0333 0.4762 0.3918 C.3 1 UNK 0.0978
25 C16 4.0664 0.0785 1.8596 C.3 1 UNK -0.0280
26 C17 4.7085 -0.5615 -0.4920 C.3 1 UNK -0.0280
27 C18 -4.2931 -1.5863 1.1629 C.3 1 UNK 0.0820
28 H -1.2828 3.0410 -2.0797 H 1 UNK 0.1516
29 H1 -0.3984 0.9188 1.8600 H 1 UNK 0.0452
30 H2 0.1907 -1.1939 2.6008 H 1 UNK 0.0621
31 H3 0.6459 3.8621 -2.3877 H 1 UNK 0.0290
32 H4 1.9415 2.7208 -2.1195 H 1 UNK 0.0290
33 H5 1.6569 4.0054 -0.9698 H 1 UNK 0.0290
34 H6 -3.3900 2.8367 -2.0409 H 1 UNK 0.0290
35 H7 -4.0988 2.5681 -0.4665 H 1 UNK 0.0290
36 H8 -3.9395 1.2402 -1.5910 H 1 UNK 0.0290
37 H9 0.7397 -3.5173 2.3193 H 1 UNK 0.0618
38 H10 0.8033 -4.5920 0.1110 H 1 UNK 0.0640
39 H11 4.5692 1.3964 0.2876 H 1 UNK 0.0728
40 H12 3.5360 -0.8413 1.9920 H 1 UNK 0.0265
41 H13 3.6046 0.8443 2.4471 H 1 UNK 0.0265
42 H14 5.0819 -0.0473 2.1722 H 1 UNK 0.0265
43 H15 4.1909 -1.4941 -0.4063 H 1 UNK 0.0265
44 H16 5.7246 -0.6877 -0.1814 H 1 UNK 0.0265
45 H17 4.6849 -0.2327 -1.5100 H 1 UNK 0.0265
46 H18 -4.4557 -2.4962 0.6239 H 1 UNK 0.0661
47 H19 -5.1948 -1.0102 1.1705 H 1 UNK 0.0661
48 H20 -4.0066 -1.8137 2.1684 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 16 1
2 1 24 1
3 2 19 1
4 2 27 1
5 3 16 2
6 4 7 ar
7 4 8 ar
8 5 19 2
9 6 13 1
10 6 14 1
11 7 15 ar
12 8 21 ar
13 9 10 1
14 9 11 1
15 9 12 1
16 10 13 2
17 10 16 1
18 11 14 2
19 11 19 1
20 12 15 ar
21 12 17 ar
22 13 18 1
23 14 20 1
24 15 21 ar
25 17 22 ar
26 21 23 ar
27 22 23 ar
28 24 25 1
29 24 26 1
30 6 28 1
31 9 29 1
32 17 30 1
33 18 31 1
34 18 32 1
35 18 33 1
36 20 34 1
37 20 35 1
38 20 36 1
39 22 37 1
40 23 38 1
41 24 39 1
42 25 40 1
43 25 41 1
44 25 42 1
45 26 43 1
46 26 44 1
47 26 45 1
48 27 46 1
49 27 47 1
50 27 48 1
@<TRIPOS>MOLECULE
FDBD00158
28 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I 0.0023 3.1550 0.9583 I 1 UNK -0.0399
2 I1 3.0537 -2.0605 0.0814 I 1 UNK -0.0412
3 I2 -3.0553 -2.0567 0.0805 I 1 UNK -0.0412
4 O -0.0015 -3.4351 -1.4269 O.co2 1 UNK -0.5446
5 O1 -0.0031 -4.0056 0.7733 O.co2 1 UNK -0.5446
6 O2 -2.8996 1.7071 -1.6115 O.2 1 UNK -0.2758
7 O3 2.8978 1.7096 -1.6112 O.2 1 UNK -0.2758
8 N -2.4213 1.0595 0.6027 N.am 1 UNK -0.2840
9 N1 2.4230 1.0568 0.6021 N.am 1 UNK -0.2840
10 C -1.2074 0.3667 0.4875 C.ar 1 UNK 0.0624
11 C1 1.2085 0.3653 0.4876 C.ar 1 UNK 0.0624
12 C2 0.0010 1.0538 0.6025 C.ar 1 UNK 0.0578
13 C3 -0.0008 -1.6977 0.1427 C.ar 1 UNK 0.0272
14 C4 1.2077 -1.0105 0.2576 C.ar 1 UNK 0.0455
15 C5 -1.2083 -1.0092 0.2577 C.ar 1 UNK 0.0455
16 C6 -0.0015 -3.1410 -0.1014 C.2 1 UNK 0.0738
17 C7 -3.1633 1.6651 -0.4141 C.2 1 UNK 0.2141
18 C8 3.1652 1.6618 -0.4150 C.2 1 UNK 0.2141
19 C9 -4.4160 2.3099 0.1237 C.3 1 UNK 0.0125
20 C10 4.4188 2.3054 0.1224 C.3 1 UNK 0.0125
21 H -2.7960 1.1273 1.5106 H 1 UNK 0.1549
22 H1 2.7983 1.1241 1.5098 H 1 UNK 0.1549
23 H2 -4.9577 2.7624 -0.6805 H 1 UNK 0.0323
24 H3 -4.1520 3.0582 0.8415 H 1 UNK 0.0323
25 H4 -5.0271 1.5666 0.5917 H 1 UNK 0.0323
26 H5 4.9606 2.7574 -0.6820 H 1 UNK 0.0323
27 H6 5.0293 1.5615 0.5901 H 1 UNK 0.0323
28 H7 4.1558 3.0539 0.8404 H 1 UNK 0.0323
@<TRIPOS>BOND
1 1 12 1
2 2 14 1
3 3 15 1
4 4 16 ar
5 5 16 ar
6 6 17 2
7 7 18 2
8 8 10 1
9 8 17 am
10 9 11 1
11 9 18 am
12 10 12 ar
13 10 15 ar
14 11 12 ar
15 11 14 ar
16 13 14 ar
17 13 15 ar
18 13 16 1
19 17 19 1
20 18 20 1
21 8 21 1
22 9 22 1
23 19 23 1
24 19 24 1
25 19 25 1
26 20 26 1
27 20 27 1
28 20 28 1
@<TRIPOS>MOLECULE
FDBD00159
19 19 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 0.9785 1.0204 -0.1396 N.4 1 UNK -0.1285
2 N1 -3.5216 0.0561 0.1403 N.4 1 UNK 0.2189
3 N2 2.2529 0.7724 0.2078 N.4 1 UNK -0.1722
4 C -1.1987 -0.0463 -0.6801 C.3 1 UNK 0.0745
5 C1 0.2499 -0.1046 -0.2939 C.3 1 UNK 0.2124
6 C2 -2.1191 0.0236 0.5410 C.3 1 UNK -0.0256
7 C3 1.0610 -1.1602 -0.0417 C.3 1 UNK 0.0286
8 C4 2.2972 -0.5613 0.2662 C.3 1 UNK 0.0662
9 H 0.6153 1.9264 -0.2678 H 1 UNK 0.4868
10 H1 -4.1116 0.1025 0.9711 H 1 UNK 0.1994
11 H2 -3.7439 -0.7877 -0.3879 H 1 UNK 0.1994
12 H3 -3.6898 0.8762 -0.4424 H 1 UNK 0.1994
13 H4 2.9774 1.4169 0.3778 H 1 UNK 0.2358
14 H5 -1.4406 -0.9226 -1.2445 H 1 UNK 0.0426
15 H6 -1.3498 0.8420 -1.2572 H 1 UNK 0.0426
16 H7 -1.9509 -0.8364 1.1551 H 1 UNK 0.0818
17 H8 -1.8992 0.9205 1.0815 H 1 UNK 0.0818
18 H9 0.8278 -2.1651 -0.0689 H 1 UNK 0.0697
19 H10 3.1460 -1.0950 0.5106 H 1 UNK 0.0864
@<TRIPOS>BOND
1 1 3 1
2 1 5 1
3 2 6 1
4 3 8 1
5 4 5 1
6 4 6 1
7 5 7 1
8 7 8 1
9 1 9 1
10 2 10 1
11 2 11 1
12 2 12 1
13 3 13 1
14 4 14 1
15 4 15 1
16 6 16 1
17 6 17 1
18 7 18 1
19 8 19 1
@<TRIPOS>MOLECULE
FDBD00160
43 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 3.4330 1.8092 0.0030 S.O2 1 UNK 0.1486
2 O -1.0010 -2.5125 -0.3744 O.3 1 UNK -0.3378
3 O1 0.1457 -0.5604 1.4706 O.3 1 UNK -0.3418
4 O2 1.2538 -1.9764 -0.0271 O.3 1 UNK -0.3130
5 O3 -2.0232 0.9332 -1.0691 O.3 1 UNK -0.3406
6 O4 -3.0448 1.1766 1.0298 O.3 1 UNK -0.3410
7 O5 2.3733 0.6140 0.3641 O.3 1 UNK -0.2196
8 O6 2.6946 3.0503 -0.1430 O.2 1 UNK -0.1300
9 O7 4.5261 1.7223 0.9543 O.2 1 UNK -0.1300
10 N 4.0475 1.3696 -1.5362 N.3 1 UNK -0.1833
11 C -0.7815 -1.1380 -0.7259 C.3 1 UNK 0.1466
12 C1 -2.0283 -0.3362 -0.4116 C.3 1 UNK 0.1215
13 C2 0.4553 -0.7839 0.0910 C.3 1 UNK 0.2280
14 C3 -2.1724 0.0423 1.0467 C.3 1 UNK 0.1140
15 C4 -0.8495 0.4276 1.6965 C.3 1 UNK 0.0799
16 C5 0.3124 -3.0506 -0.1686 C.3 1 UNK 0.1686
17 C6 -2.9270 1.7346 -0.2910 C.3 1 UNK 0.1656
18 C7 1.2637 0.3742 -0.4826 C.3 1 UNK 0.1345
19 C8 0.3035 -3.8913 1.1015 C.3 1 UNK -0.0107
20 C9 0.7116 -3.8875 -1.3783 C.3 1 UNK -0.0107
21 C10 -4.3079 1.7271 -0.9433 C.3 1 UNK -0.0108
22 C11 -2.3848 3.1555 -0.2064 C.3 1 UNK -0.0108
23 H 3.2999 1.4212 -2.2282 H 1 UNK 0.1462
24 H1 4.4103 0.4171 -1.4981 H 1 UNK 0.1462
25 H2 -0.6095 -0.9326 -1.7618 H 1 UNK 0.0679
26 H3 -2.8134 -0.9900 -0.7296 H 1 UNK 0.0652
27 H4 -2.5404 -0.7847 1.6173 H 1 UNK 0.0647
28 H5 -0.5169 1.3574 1.2844 H 1 UNK 0.0588
29 H6 -1.0050 0.5140 2.7516 H 1 UNK 0.0588
30 H7 1.6071 0.1227 -1.4643 H 1 UNK 0.0639
31 H8 0.6537 1.2512 -0.5428 H 1 UNK 0.0639
32 H9 0.0205 -3.2793 1.9323 H 1 UNK 0.0281
33 H10 1.2810 -4.2924 1.2706 H 1 UNK 0.0281
34 H11 -0.3972 -4.6928 0.9938 H 1 UNK 0.0281
35 H12 0.7093 -3.2725 -2.2539 H 1 UNK 0.0281
36 H13 0.0138 -4.6889 -1.5035 H 1 UNK 0.0281
37 H14 1.6919 -4.2886 -1.2267 H 1 UNK 0.0281
38 H15 -4.6728 0.7225 -0.9944 H 1 UNK 0.0281
39 H16 -4.2378 2.1318 -1.9313 H 1 UNK 0.0281
40 H17 -4.9806 2.3217 -0.3612 H 1 UNK 0.0281
41 H18 -1.4183 3.1417 0.2525 H 1 UNK 0.0281
42 H19 -3.0490 3.7564 0.3790 H 1 UNK 0.0281
43 H20 -2.3063 3.5665 -1.1912 H 1 UNK 0.0281
@<TRIPOS>BOND
1 1 7 1
2 1 8 2
3 1 9 2
4 1 10 1
5 2 11 1
6 2 16 1
7 3 13 1
8 3 15 1
9 4 13 1
10 4 16 1
11 5 12 1
12 5 17 1
13 6 14 1
14 6 17 1
15 7 18 1
16 11 12 1
17 11 13 1
18 12 14 1
19 13 18 1
20 14 15 1
21 16 19 1
22 16 20 1
23 17 21 1
24 17 22 1
25 10 23 1
26 10 24 1
27 11 25 1
28 12 26 1
29 14 27 1
30 15 28 1
31 15 29 1
32 18 30 1
33 18 31 1
34 19 32 1
35 19 33 1
36 19 34 1
37 20 35 1
38 20 36 1
39 20 37 1
40 21 38 1
41 21 39 1
42 21 40 1
43 22 41 1
44 22 42 1
45 22 43 1
@<TRIPOS>MOLECULE
FDBD00161
47 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.0454 0.9389 -2.2849 S.3 1 UNK -0.1285
2 S1 -3.2064 -0.3680 -0.4707 S.3 1 UNK -0.0287
3 S2 4.1588 -3.3473 -0.0421 S.3 1 UNK -0.1365
4 O 4.0492 2.4601 -0.1103 O.3 1 UNK -0.3492
5 O1 2.4423 0.9230 2.1499 O.2 1 UNK -0.2701
6 O2 -0.4361 2.1645 2.6375 O.co2 1 UNK -0.5433
7 O3 -1.3605 0.1140 2.2239 O.co2 1 UNK -0.5433
8 O4 4.7618 -0.4605 0.9525 O.2 1 UNK -0.2748
9 N 1.0544 1.4549 0.3195 N.am 1 UNK -0.2484
10 N1 3.4984 0.2143 -0.8733 N.am 1 UNK -0.2773
11 N2 -5.8544 -1.1506 -0.2940 N.ar 1 UNK -0.0403
12 N3 -5.6036 1.0020 -0.2165 N.ar 1 UNK -0.1918
13 N4 -7.0938 -0.6555 -0.1712 N.ar 1 UNK 0.1373
14 N5 -6.9341 0.6614 -0.1239 N.ar 1 UNK -0.0027
15 N6 1.0740 -5.2864 0.6331 N.1 1 UNK -0.1957
16 C 1.6716 1.9265 -0.9068 C.3 1 UNK 0.1320
17 C1 3.0140 1.4735 -0.2919 C.3 1 UNK 0.2424
18 C2 2.1956 1.2423 1.0104 C.2 1 UNK 0.2745
19 C3 -0.2874 1.3416 0.4942 C.2 1 UNK 0.0608
20 C4 -1.1429 1.3804 -0.5552 C.2 1 UNK -0.0262
21 C5 -0.6848 1.4501 -2.0103 C.3 1 UNK 0.0196
22 C6 -2.6476 1.3431 -0.4368 C.3 1 UNK 0.0293
23 C7 -0.7645 1.1098 1.8655 C.2 1 UNK 0.0860
24 C8 4.3414 -0.6518 -0.1875 C.2 1 UNK 0.2254
25 C9 4.5421 3.0538 -1.3019 C.3 1 UNK 0.0396
26 C10 4.6944 -1.8921 -0.9728 C.3 1 UNK 0.0712
27 C11 -4.9535 -0.1342 -0.3206 C.ar 1 UNK 0.3637
28 C12 2.4047 -3.3174 -0.4812 C.3 1 UNK 0.0811
29 C13 -5.6436 -2.5737 -0.3767 C.3 1 UNK 0.1707
30 C14 1.6650 -4.4168 0.1420 C.1 1 UNK 0.0732
31 H 3.2145 -0.0255 -1.7850 H 1 UNK 0.1520
32 H1 -5.2195 1.9084 -0.2067 H 1 UNK 0.1972
33 H2 1.5890 2.9127 -1.3136 H 1 UNK 0.0672
34 H3 -1.3179 0.8120 -2.5908 H 1 UNK 0.0423
35 H4 -0.7478 2.4782 -2.3000 H 1 UNK 0.0423
36 H5 -2.9447 1.7977 0.4851 H 1 UNK 0.0428
37 H6 -3.0843 1.8785 -1.2538 H 1 UNK 0.0428
38 H7 5.3015 3.7668 -1.0574 H 1 UNK 0.0524
39 H8 3.7413 3.5466 -1.8125 H 1 UNK 0.0524
40 H9 4.9550 2.2955 -1.9339 H 1 UNK 0.0524
41 H10 4.1991 -1.8699 -1.9210 H 1 UNK 0.0471
42 H11 5.7519 -1.9321 -1.1311 H 1 UNK 0.0471
43 H12 2.3132 -3.3981 -1.5442 H 1 UNK 0.0531
44 H13 1.9905 -2.3969 -0.1261 H 1 UNK 0.0531
45 H14 -6.5860 -3.0776 -0.3231 H 1 UNK 0.1018
46 H15 -5.0233 -2.8902 0.4357 H 1 UNK 0.1018
47 H16 -5.1650 -2.8101 -1.3040 H 1 UNK 0.1018
@<TRIPOS>BOND
1 1 16 1
2 1 21 1
3 2 22 1
4 2 27 1
5 3 26 1
6 3 28 1
7 4 17 1
8 4 25 1
9 5 18 2
10 6 23 ar
11 7 23 ar
12 8 24 2
13 9 16 1
14 9 18 am
15 9 19 1
16 10 17 1
17 10 24 am
18 11 13 ar
19 11 27 ar
20 11 29 1
21 12 14 ar
22 12 27 ar
23 13 14 ar
24 15 30 3
25 16 17 1
26 17 18 1
27 19 20 2
28 19 23 1
29 20 21 1
30 20 22 1
31 24 26 1
32 28 30 1
33 10 31 1
34 12 32 1
35 16 33 1
36 21 34 1
37 21 35 1
38 22 36 1
39 22 37 1
40 25 38 1
41 25 39 1
42 25 40 1
43 26 41 1
44 26 42 1
45 28 43 1
46 28 44 1
47 29 45 1
48 29 46 1
49 29 47 1
@<TRIPOS>MOLECULE
FDBD00162
59 62 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.0424 2.1696 -1.1918 O.3 1 UNK -0.3828
2 O1 2.7462 1.9294 -2.3318 O.co2 1 UNK -0.5396
3 O2 2.4606 -0.1178 -3.2548 O.co2 1 UNK -0.5396
4 N 2.3600 -1.0379 -0.3632 N.4 1 UNK -0.1728
5 N1 3.5710 -0.1456 1.2431 N.4 1 UNK -0.3015
6 N2 -2.9367 2.4592 0.3668 N.3 1 UNK -0.5633
7 N3 -3.0477 1.1850 2.2355 N.3 1 UNK -0.1550
8 N4 -2.1443 2.8801 1.3627 N.3 1 UNK -0.3597
9 N5 -2.1781 2.1552 2.4896 N.3 1 UNK -0.0878
10 C 4.4425 1.8601 0.1019 C.3 1 UNK 0.1066
11 C1 3.6375 0.6277 0.1110 C.3 1 UNK 0.1256
12 C2 2.7861 -1.1486 0.9178 C.3 1 UNK 0.2592
13 C3 2.8863 0.0856 -0.9051 C.3 1 UNK 0.2542
14 C4 1.4729 -1.9805 -1.0530 C.3 1 UNK 0.1782
15 C5 2.3958 -2.2668 1.8009 C.3 1 UNK 0.0500
16 C6 3.6361 3.1429 0.4618 C.3 1 UNK -0.0305
17 C7 5.6667 1.7849 1.0569 C.3 1 UNK -0.0305
18 C8 0.0364 -1.6160 -0.8863 C.3 1 UNK 0.0173
19 C9 3.5893 -2.8439 2.5879 C.3 1 UNK -0.0448
20 C10 2.6809 0.5617 -2.2359 C.2 1 UNK 0.1398
21 C11 -0.5796 -0.7678 -1.8064 C.3 1 UNK -0.0520
22 C12 -0.6911 -2.1234 0.1904 C.3 1 UNK -0.0520
23 C13 4.6641 -3.4169 1.6777 C.3 1 UNK -0.0647
24 C14 -2.6505 -0.9339 -0.5734 C.3 1 UNK -0.0173
25 C15 -1.9231 -0.4266 -1.6499 C.3 1 UNK -0.0536
26 C16 -2.0346 -1.7823 0.3468 C.3 1 UNK -0.0536
27 C17 -4.0443 -0.5809 -0.4113 C.3 1 UNK -0.0104
28 C18 -4.4403 0.5381 0.3261 C.3 1 UNK -0.0111
29 C19 -5.0111 -1.3897 -1.0138 C.3 1 UNK -0.0535
30 C20 -5.7943 0.8460 0.4595 C.3 1 UNK -0.0537
31 C21 -6.3651 -1.0817 -0.8800 C.3 1 UNK -0.0611
32 C22 -3.4775 1.3990 0.9637 C.3 1 UNK 0.0027
33 C23 -6.7566 0.0360 -0.1434 C.3 1 UNK -0.0612
34 H 4.3457 2.2376 -1.8633 H 1 UNK 0.2107
35 H1 4.0134 0.0154 2.1077 H 1 UNK 0.1711
36 H2 -1.5710 3.6752 1.2717 H 1 UNK 0.1651
37 H3 1.6300 -2.9600 -0.6521 H 1 UNK 0.1086
38 H4 1.7038 -1.9495 -2.0973 H 1 UNK 0.1086
39 H5 1.9718 -3.0452 1.2015 H 1 UNK 0.0389
40 H6 1.6911 -1.8883 2.5115 H 1 UNK 0.0389
41 H7 2.7847 3.2212 -0.1815 H 1 UNK 0.0261
42 H8 4.2594 4.0033 0.3349 H 1 UNK 0.0261
43 H9 3.3102 3.0856 1.4793 H 1 UNK 0.0261
44 H10 6.2412 0.9106 0.8322 H 1 UNK 0.0261
45 H11 5.3262 1.7373 2.0702 H 1 UNK 0.0261
46 H12 6.2754 2.6551 0.9257 H 1 UNK 0.0261
47 H13 3.2329 -3.6219 3.2302 H 1 UNK 0.0268
48 H14 4.0285 -2.0436 3.1460 H 1 UNK 0.0268
49 H15 -0.0414 -0.3926 -2.6030 H 1 UNK 0.0623
50 H16 -0.2354 -2.7511 0.8711 H 1 UNK 0.0623
51 H17 4.2541 -4.2221 1.1046 H 1 UNK 0.0230
52 H18 5.4776 -3.7794 2.2707 H 1 UNK 0.0230
53 H19 5.0169 -2.6525 1.0173 H 1 UNK 0.0230
54 H20 -2.3788 0.2011 -2.3306 H 1 UNK 0.0624
55 H21 -2.5729 -2.1576 1.1433 H 1 UNK 0.0624
56 H22 -4.7229 -2.2170 -1.5592 H 1 UNK 0.0624
57 H23 -6.0841 1.6732 1.0043 H 1 UNK 0.0624
58 H24 -7.0771 -1.6809 -1.3261 H 1 UNK 0.0618
59 H25 -7.7583 0.2638 -0.0444 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 10 1
2 2 20 ar
3 3 20 ar
4 4 12 1
5 4 13 1
6 4 14 1
7 5 11 1
8 5 12 1
9 6 8 1
10 6 32 1
11 7 9 1
12 7 32 1
13 8 9 1
14 10 11 1
15 10 16 1
16 10 17 1
17 11 13 1
18 12 15 1
19 13 20 1
20 14 18 1
21 15 19 1
22 18 21 1
23 18 22 1
24 19 23 1
25 21 25 1
26 22 26 1
27 24 25 1
28 24 26 1
29 24 27 1
30 27 28 1
31 27 29 1
32 28 30 1
33 28 32 1
34 29 31 1
35 30 33 1
36 31 33 1
37 1 34 1
38 5 35 1
39 8 36 1
40 14 37 1
41 14 38 1
42 15 39 1
43 15 40 1
44 16 41 1
45 16 42 1
46 16 43 1
47 17 44 1
48 17 45 1
49 17 46 1
50 19 47 1
51 19 48 1
52 21 49 1
53 22 50 1
54 23 51 1
55 23 52 1
56 23 53 1
57 25 54 1
58 26 55 1
59 29 56 1
60 30 57 1
61 31 58 1
62 33 59 1
@<TRIPOS>MOLECULE
FDBD00163
47 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -5.7574 0.2383 -0.7903 S.O2 1 UNK 0.0403
2 O -1.6149 -0.6971 2.7578 O.3 1 UNK -0.4932
3 O1 -7.0615 -0.2725 -1.1697 O.2 1 UNK -0.1555
4 O2 -5.5665 0.8946 0.4878 O.2 1 UNK -0.1555
5 N 0.5819 -0.2542 1.0559 N.pl3 1 UNK -0.3106
6 N1 4.2694 0.4379 -0.8128 N.ar 1 UNK -0.2466
7 N2 -4.5952 -1.0119 -1.0200 N.pl3 1 UNK -0.2208
8 C 1.8325 -0.0195 0.4222 C.ar 1 UNK 0.0500
9 C1 2.6388 -1.1024 0.0573 C.ar 1 UNK 0.0221
10 C2 2.2458 1.2923 0.1688 C.ar 1 UNK 0.0221
11 C3 3.8665 -0.8238 -0.5666 C.ar 1 UNK 0.0735
12 C4 3.4889 1.4773 -0.4595 C.ar 1 UNK 0.0735
13 C5 -0.7107 -0.4434 0.5499 C.ar 1 UNK 0.0737
14 C6 2.2483 -2.4310 0.2997 C.ar 1 UNK -0.0508
15 C7 1.4556 2.3992 0.5246 C.ar 1 UNK -0.0508
16 C8 -1.7962 -0.6625 1.4072 C.ar 1 UNK 0.1429
17 C9 -3.2837 -0.8194 -0.4901 C.ar 1 UNK 0.0512
18 C10 -0.9267 -0.4145 -0.8334 C.ar 1 UNK -0.0352
19 C11 4.6738 -1.8976 -0.9322 C.ar 1 UNK -0.0357
20 C12 3.9059 2.7810 -0.7144 C.ar 1 UNK -0.0357
21 C13 -3.0776 -0.8497 0.8891 C.ar 1 UNK 0.0043
22 C14 -2.2081 -0.6018 -1.3513 C.ar 1 UNK -0.0374
23 C15 3.0736 -3.4868 -0.0757 C.ar 1 UNK -0.0610
24 C16 1.8954 3.6925 0.2586 C.ar 1 UNK -0.0610
25 C17 4.2889 -3.2191 -0.6929 C.ar 1 UNK -0.0597
26 C18 3.1232 3.8834 -0.3622 C.ar 1 UNK -0.0597
27 C19 -5.2559 1.3717 -2.0664 C.3 1 UNK 0.0736
28 C20 -1.7344 0.5388 3.4587 C.3 1 UNK 0.0789
29 H 0.6341 -0.2908 2.0383 H 1 UNK 0.1523
30 H1 -4.8290 -1.8369 -1.5036 H 1 UNK 0.1733
31 H2 1.3444 -2.6245 0.7587 H 1 UNK 0.0625
32 H3 0.5442 2.2519 0.9857 H 1 UNK 0.0625
33 H4 -0.1332 -0.2537 -1.4733 H 1 UNK 0.0638
34 H5 5.5793 -1.7127 -1.3915 H 1 UNK 0.0639
35 H6 4.8161 2.9370 -1.1751 H 1 UNK 0.0639
36 H7 -3.8733 -1.0106 1.5263 H 1 UNK 0.0674
37 H8 -2.3605 -0.5794 -2.3717 H 1 UNK 0.0637
38 H9 2.7849 -4.4613 0.1031 H 1 UNK 0.0618
39 H10 1.3137 4.5036 0.5206 H 1 UNK 0.0618
40 H11 4.9071 -3.9960 -0.9745 H 1 UNK 0.0618
41 H12 3.4571 4.8390 -0.5632 H 1 UNK 0.0618
42 H13 -5.8980 2.2276 -2.0557 H 1 UNK 0.0482
43 H14 -5.3216 0.8883 -3.0187 H 1 UNK 0.0482
44 H15 -4.2465 1.6809 -1.8923 H 1 UNK 0.0482
45 H16 -1.5706 0.3738 4.5031 H 1 UNK 0.0660
46 H17 -2.7154 0.9395 3.3104 H 1 UNK 0.0660
47 H18 -1.0068 1.2306 3.0885 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 7 1
4 1 27 1
5 2 16 1
6 2 28 1
7 5 8 1
8 5 13 1
9 6 11 ar
10 6 12 ar
11 7 17 1
12 8 9 ar
13 8 10 ar
14 9 11 ar
15 9 14 ar
16 10 12 ar
17 10 15 ar
18 11 19 ar
19 12 20 ar
20 13 16 ar
21 13 18 ar
22 14 23 ar
23 15 24 ar
24 16 21 ar
25 17 21 ar
26 17 22 ar
27 18 22 ar
28 19 25 ar
29 20 26 ar
30 23 25 ar
31 24 26 ar
32 5 29 1
33 7 30 1
34 14 31 1
35 15 32 1
36 18 33 1
37 19 34 1
38 20 35 1
39 21 36 1
40 22 37 1
41 23 38 1
42 24 39 1
43 25 40 1
44 26 41 1
45 27 42 1
46 27 43 1
47 27 44 1
48 28 45 1
49 28 46 1
50 28 47 1
@<TRIPOS>MOLECULE
FDBD00164
22 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.4586 2.7181 0.0003 O.2 1 UNK -0.2092
2 O1 -2.4695 -1.5249 -0.0002 O.2 1 UNK -0.1526
3 N -0.1456 -1.4090 0.0001 N.am 1 UNK -0.0346
4 N1 -1.4928 0.6039 -0.0001 N.am 1 UNK -0.0351
5 N2 2.1381 1.2470 -0.0001 N.4 1 UNK -0.2297
6 N3 2.2775 -0.9780 0.0003 N.4 1 UNK -0.1883
7 C 0.9676 -0.5796 -0.0003 C.3 1 UNK 0.4269
8 C1 0.8536 0.7838 -0.0007 C.3 1 UNK 0.3567
9 C2 -0.3850 1.4926 -0.0005 C.2 1 UNK 0.4730
10 C3 -1.4424 -0.8370 -0.0004 C.2 1 UNK 0.6691
11 C4 0.0267 -2.8565 0.0002 C.3 1 UNK 0.1478
12 C5 -2.8288 1.1905 0.0009 C.3 1 UNK 0.1474
13 C6 2.9591 0.1491 0.0005 C.3 1 UNK 0.2480
14 H 2.4209 2.1900 -0.0001 H 1 UNK 0.3113
15 H1 2.6297 -1.8974 0.0005 H 1 UNK 0.3166
16 H2 1.0706 -3.0914 0.0006 H 1 UNK 0.0991
17 H3 -0.4317 -3.2703 -0.8736 H 1 UNK 0.0991
18 H4 -0.4323 -3.2703 0.8737 H 1 UNK 0.0991
19 H5 -2.7498 2.2576 0.0010 H 1 UNK 0.0991
20 H6 -3.3576 0.8719 0.8748 H 1 UNK 0.0991
21 H7 -3.3587 0.8722 -0.8725 H 1 UNK 0.0991
22 H8 3.9899 0.1997 0.0010 H 1 UNK 0.1583
@<TRIPOS>BOND
1 1 9 2
2 2 10 2
3 3 7 1
4 3 10 am
5 3 11 1
6 4 9 am
7 4 10 am
8 4 12 1
9 5 8 1
10 5 13 1
11 6 7 1
12 6 13 1
13 7 8 1
14 8 9 1
15 5 14 1
16 6 15 1
17 11 16 1
18 11 17 1
19 11 18 1
20 12 19 1
21 12 20 1
22 12 21 1
23 13 22 1
@<TRIPOS>MOLECULE
FDBD00165
70 72 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 7.5968 1.1680 2.3487 S.O2 1 UNK 0.0608
2 O 7.9225 -2.4141 0.8626 O.2 1 UNK -0.2738
3 O1 5.4990 -4.2002 -2.2096 O.co2 1 UNK -0.5479
4 O2 7.2293 -5.2454 -1.2810 O.co2 1 UNK -0.5479
5 O3 6.4717 0.5448 3.0203 O.2 1 UNK -0.1530
6 O4 8.7639 1.5609 3.1139 O.2 1 UNK -0.1530
7 N 5.8095 -2.5088 0.0835 N.am 1 UNK -0.2919
8 N1 8.0839 0.2131 1.1212 N.3 1 UNK -0.1780
9 N2 9.0926 2.7060 0.2944 N.pl3 1 UNK -0.3418
10 N3 3.7454 2.1214 -1.1929 N.pl3 1 UNK -0.1138
11 N4 1.7633 2.4342 -2.1853 N.pl3 1 UNK -0.2893
12 N5 2.3285 0.3807 -1.4744 N.pl3 1 UNK -0.2893
13 C 3.5799 -3.4537 1.1851 C.3 1 UNK -0.0404
14 C1 4.4726 -4.5522 0.5750 C.3 1 UNK -0.0264
15 C2 5.8269 -3.9625 0.1292 C.3 1 UNK 0.0657
16 C3 3.3241 -2.3582 0.1310 C.3 1 UNK -0.0345
17 C4 4.6514 -1.7634 -0.3847 C.3 1 UNK 0.0156
18 C5 6.9215 -0.3365 0.4055 C.3 1 UNK 0.1051
19 C6 6.9208 -1.8408 0.4662 C.2 1 UNK 0.2347
20 C7 2.2372 -4.0675 1.6220 C.3 1 UNK -0.0623
21 C8 6.2098 -4.5091 -1.2156 C.2 1 UNK 0.0622
22 C9 6.9272 0.1287 -1.0645 C.3 1 UNK -0.0245
23 C10 9.7380 4.7886 -0.8762 C.3 1 UNK -0.0243
24 C11 8.2588 4.9827 -1.2551 C.3 1 UNK -0.0219
25 C12 7.8476 3.1935 0.5033 C.ar 1 UNK 0.0570
26 C13 7.3761 4.2981 -0.2152 C.ar 1 UNK -0.0243
27 C14 10.0040 3.2839 -0.6804 C.3 1 UNK 0.0120
28 C15 7.0210 2.5816 1.4507 C.ar 1 UNK 0.1262
29 C16 6.0940 1.4138 -1.2407 C.3 1 UNK -0.0167
30 C17 10.6369 5.3300 -2.0026 C.3 1 UNK -0.0607
31 C18 6.0875 4.7855 0.0156 C.ar 1 UNK -0.0567
32 C19 5.7441 3.0896 1.7041 C.ar 1 UNK -0.0335
33 C20 4.7253 1.2678 -0.5491 C.3 1 UNK 0.1047
34 C21 5.2724 4.1860 0.9787 C.ar 1 UNK -0.0595
35 C22 2.6198 1.6411 -1.6136 C.cat 1 UNK 0.3765
36 H 8.6426 -0.5545 1.4940 H 1 UNK 0.1489
37 H1 9.3926 1.9310 0.8222 H 1 UNK 0.1461
38 H2 1.9743 3.3895 -2.2953 H 1 UNK 0.2546
39 H3 0.9035 2.0796 -2.5083 H 1 UNK 0.2546
40 H4 2.9705 -0.2282 -1.0427 H 1 UNK 0.2546
41 H5 1.4661 0.0358 -1.8007 H 1 UNK 0.2546
42 H6 4.0698 -3.0259 2.0347 H 1 UNK 0.0299
43 H7 3.9776 -4.9776 -0.2729 H 1 UNK 0.0289
44 H8 4.6496 -5.3047 1.3148 H 1 UNK 0.0289
45 H9 6.5532 -4.2522 0.8596 H 1 UNK 0.0562
46 H10 2.7396 -1.5781 0.5723 H 1 UNK 0.0283
47 H11 2.8039 -2.7961 -0.6952 H 1 UNK 0.0283
48 H12 4.6423 -1.7781 -1.4546 H 1 UNK 0.0465
49 H13 4.7308 -0.7650 -0.0081 H 1 UNK 0.0465
50 H14 6.0348 0.0257 0.8825 H 1 UNK 0.0573
51 H15 1.7473 -4.4953 0.7724 H 1 UNK 0.0232
52 H16 1.6171 -3.3048 2.0446 H 1 UNK 0.0232
53 H17 2.4140 -4.8289 2.3526 H 1 UNK 0.0232
54 H18 6.5125 -0.6440 -1.6776 H 1 UNK 0.0286
55 H19 7.9368 0.3349 -1.3528 H 1 UNK 0.0286
56 H20 9.9552 5.3187 0.0276 H 1 UNK 0.0316
57 H21 8.0771 4.5515 -2.2174 H 1 UNK 0.0317
58 H22 8.0313 6.0278 -1.2853 H 1 UNK 0.0317
59 H23 9.8752 2.7829 -1.6171 H 1 UNK 0.0464
60 H24 11.0039 3.1631 -0.3193 H 1 UNK 0.0464
61 H25 5.9436 1.5958 -2.2843 H 1 UNK 0.0297
62 H26 6.6211 2.2319 -0.7961 H 1 UNK 0.0297
63 H27 10.4260 4.8049 -2.9107 H 1 UNK 0.0233
64 H28 11.6641 5.1878 -1.7387 H 1 UNK 0.0233
65 H29 10.4454 6.3736 -2.1413 H 1 UNK 0.0233
66 H30 5.7368 5.5904 -0.5267 H 1 UNK 0.0621
67 H31 5.1498 2.6547 2.4271 H 1 UNK 0.0638
68 H32 4.4036 0.2493 -0.6135 H 1 UNK 0.0693
69 H33 4.8198 1.5568 0.4768 H 1 UNK 0.0693
70 H34 4.3237 4.5524 1.1539 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 5 2
2 1 6 2
3 8 1 1
4 1 28 1
5 19 2 2
6 21 3 ar
7 21 4 ar
8 7 15 1
9 7 17 1
10 19 7 am
11 25 9 1
12 9 27 1
13 33 10 1
14 10 35 2
15 35 11 1
16 35 12 1
17 14 13 1
18 16 13 1
19 13 20 1
20 15 14 1
21 15 21 1
22 17 16 1
23 18 8 1
24 18 19 1
25 22 18 1
26 29 22 1
27 24 23 1
28 27 23 1
29 23 30 1
30 26 24 1
31 25 26 ar
32 28 25 ar
33 26 31 ar
34 28 32 ar
35 29 33 1
36 31 34 ar
37 32 34 ar
38 8 36 1
39 9 37 1
40 11 38 1
41 11 39 1
42 12 40 1
43 12 41 1
44 13 42 1
45 14 43 1
46 14 44 1
47 15 45 1
48 16 46 1
49 16 47 1
50 17 48 1
51 17 49 1
52 18 50 1
53 20 51 1
54 20 52 1
55 20 53 1
56 22 54 1
57 22 55 1
58 23 56 1
59 24 57 1
60 24 58 1
61 27 59 1
62 27 60 1
63 29 61 1
64 29 62 1
65 30 63 1
66 30 64 1
67 30 65 1
68 31 66 1
69 32 67 1
70 33 68 1
71 33 69 1
72 34 70 1
@<TRIPOS>MOLECULE
FDBD00166
35 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I 0.3791 -0.6950 -3.2651 I 1 UNK -0.0400
2 I1 0.9319 -2.5718 2.5158 I 1 UNK -0.0400
3 I2 2.2185 3.2966 1.0804 I 1 UNK -0.0399
4 O 1.7007 -1.8219 -0.5358 O.3 1 UNK -0.4539
5 O1 -2.9055 2.1893 -0.5510 O.co2 1 UNK -0.5442
6 O2 -5.1091 1.8808 -0.9922 O.co2 1 UNK -0.5442
7 O3 5.2573 2.2728 0.4569 O.3 1 UNK -0.5057
8 N -5.3843 0.6531 1.4466 N.4 1 UNK 0.2251
9 C -3.7935 -0.8290 0.3119 C.3 1 UNK 0.0209
10 C1 -4.0739 0.5999 0.8024 C.3 1 UNK 0.0200
11 C2 -2.3229 -1.0942 0.0852 C.ar 1 UNK -0.0395
12 C3 -1.5544 -1.5848 1.1278 C.ar 1 UNK -0.0416
13 C4 -1.7732 -0.8416 -1.1606 C.ar 1 UNK -0.0416
14 C5 0.3719 -1.5809 -0.3305 C.ar 1 UNK 0.1545
15 C6 -0.4161 -1.0869 -1.3700 C.ar 1 UNK 0.0569
16 C7 -0.1974 -1.8299 0.9183 C.ar 1 UNK 0.0569
17 C8 -4.1111 1.5995 -0.3408 C.2 1 UNK 0.0897
18 C9 2.5836 -0.7883 -0.2841 C.ar 1 UNK 0.1297
19 C10 2.0930 0.4281 0.1587 C.ar 1 UNK -0.0027
20 C11 3.9384 -0.9944 -0.4804 C.ar 1 UNK -0.0158
21 C12 2.9844 1.4703 0.4128 C.ar 1 UNK 0.0582
22 C13 4.8297 0.0479 -0.2264 C.ar 1 UNK -0.0157
23 C14 4.3528 1.2803 0.2202 C.ar 1 UNK 0.1301
24 H 4.9653 3.1109 0.7575 H 1 UNK 0.2922
25 H1 -5.4073 -0.0053 2.2253 H 1 UNK 0.2001
26 H2 -6.1061 0.4049 0.7700 H 1 UNK 0.2001
27 H3 -5.5542 1.5969 1.7942 H 1 UNK 0.2001
28 H4 -4.3143 -0.9819 -0.6102 H 1 UNK 0.0372
29 H5 -4.1277 -1.5018 1.0738 H 1 UNK 0.0372
30 H6 -3.2831 0.8520 1.4777 H 1 UNK 0.0918
31 H7 -1.9812 -1.7670 2.0496 H 1 UNK 0.0632
32 H8 -2.3613 -0.4758 -1.9257 H 1 UNK 0.0632
33 H9 1.0794 0.5622 0.2992 H 1 UNK 0.0666
34 H10 4.2848 -1.9086 -0.8108 H 1 UNK 0.0655
35 H11 5.8421 -0.0927 -0.3689 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 15 1
2 2 16 1
3 3 21 1
4 4 14 1
5 4 18 1
6 5 17 ar
7 6 17 ar
8 7 23 1
9 8 10 1
10 9 10 1
11 9 11 1
12 10 17 1
13 11 12 ar
14 11 13 ar
15 12 16 ar
16 13 15 ar
17 14 15 ar
18 14 16 ar
19 18 19 ar
20 18 20 ar
21 19 21 ar
22 20 22 ar
23 21 23 ar
24 22 23 ar
25 7 24 1
26 8 25 1
27 8 26 1
28 8 27 1
29 9 28 1
30 9 29 1
31 10 30 1
32 12 31 1
33 13 32 1
34 19 33 1
35 20 34 1
36 22 35 1
@<TRIPOS>MOLECULE
FDBD00167
55 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.0194 0.9165 2.6221 O.2 1 UNK -0.2746
2 N -2.2177 0.5965 -0.3915 N.4 1 UNK 0.2388
3 N1 2.6156 0.8873 -1.2239 N.ar 1 UNK -0.2585
4 N2 1.1760 2.6073 1.6198 N.am 1 UNK -0.3283
5 C 0.7627 0.5447 0.2973 C.3 1 UNK 0.1181
6 C1 0.0474 1.4753 -0.7636 C.3 1 UNK 0.0110
7 C2 -1.4211 1.8195 -0.4537 C.3 1 UNK -0.0298
8 C3 -3.6037 0.9050 -0.0392 C.3 1 UNK -0.0264
9 C4 -2.1625 -0.1168 -1.6675 C.3 1 UNK -0.0264
10 C5 0.1203 -0.8673 0.4069 C.ar 1 UNK -0.0265
11 C6 2.2598 0.3295 -0.0773 C.ar 1 UNK 0.0607
12 C7 0.6273 1.3392 1.6383 C.2 1 UNK 0.2271
13 C8 -4.4261 -0.3798 -0.0407 C.3 1 UNK -0.0218
14 C9 -3.6633 1.5924 1.3220 C.3 1 UNK -0.0218
15 C10 -2.7694 0.7543 -2.7630 C.3 1 UNK -0.0218
16 C11 -0.7218 -0.4931 -2.0015 C.3 1 UNK -0.0218
17 C12 0.6342 -1.8597 -0.3754 C.ar 1 UNK -0.0572
18 C13 -0.9174 -1.0259 1.2780 C.ar 1 UNK -0.0572
19 C14 3.0121 -0.3878 0.7914 C.ar 1 UNK -0.0390
20 C15 0.0581 -3.1262 -0.2774 C.ar 1 UNK -0.0615
21 C16 -1.4936 -2.2924 1.3761 C.ar 1 UNK -0.0615
22 C17 4.3430 -0.5616 0.4282 C.ar 1 UNK -0.0586
23 C18 -1.0058 -3.3426 0.5984 C.ar 1 UNK -0.0617
24 C19 3.9153 0.6973 -1.5438 C.ar 1 UNK 0.0279
25 C20 4.8111 -0.0119 -0.7601 C.ar 1 UNK -0.0436
26 H -1.8262 -0.0057 0.3327 H 1 UNK 0.2038
27 H1 1.1334 3.1739 2.4238 H 1 UNK 0.1450
28 H2 1.6095 2.9442 0.8026 H 1 UNK 0.1450
29 H3 0.0777 0.9798 -1.7115 H 1 UNK 0.0334
30 H4 0.5784 2.4041 -0.7478 H 1 UNK 0.0334
31 H5 -1.4755 2.3262 0.4871 H 1 UNK 0.0815
32 H6 -1.8053 2.4503 -1.2279 H 1 UNK 0.0815
33 H7 -4.0151 1.5765 -0.7636 H 1 UNK 0.0846
34 H8 -2.7291 -1.0216 -1.5954 H 1 UNK 0.0846
35 H9 -4.0248 -1.0610 0.6803 H 1 UNK 0.0284
36 H10 -4.3887 -0.8261 -1.0125 H 1 UNK 0.0284
37 H11 -5.4417 -0.1535 0.2090 H 1 UNK 0.0284
38 H12 -3.2571 0.9419 2.0682 H 1 UNK 0.0284
39 H13 -4.6808 1.8197 1.5626 H 1 UNK 0.0284
40 H14 -3.0937 2.4976 1.2897 H 1 UNK 0.0284
41 H15 -2.2115 1.6636 -2.8457 H 1 UNK 0.0284
42 H16 -3.7858 0.9806 -2.5167 H 1 UNK 0.0284
43 H17 -2.7366 0.2297 -3.6950 H 1 UNK 0.0284
44 H18 -0.1302 0.3950 -2.0800 H 1 UNK 0.0284
45 H19 -0.6976 -1.0211 -2.9318 H 1 UNK 0.0284
46 H20 -0.3274 -1.1171 -1.2269 H 1 UNK 0.0284
47 H21 1.4219 -1.6797 -1.0174 H 1 UNK 0.0621
48 H22 -1.2641 -0.2362 1.8448 H 1 UNK 0.0621
49 H23 2.6236 -0.7789 1.6639 H 1 UNK 0.0636
50 H24 0.4190 -3.9032 -0.8528 H 1 UNK 0.0618
51 H25 -2.2808 -2.4524 2.0240 H 1 UNK 0.0618
52 H26 4.9808 -1.0965 1.0382 H 1 UNK 0.0619
53 H27 -1.4320 -4.2797 0.6710 H 1 UNK 0.0618
54 H28 4.2615 1.1057 -2.4261 H 1 UNK 0.0829
55 H29 5.7949 -0.1285 -1.0492 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 12 2
2 2 7 1
3 2 8 1
4 2 9 1
5 3 11 ar
6 3 24 ar
7 4 12 am
8 5 6 1
9 5 10 1
10 5 11 1
11 5 12 1
12 6 7 1
13 8 13 1
14 8 14 1
15 9 15 1
16 9 16 1
17 10 17 ar
18 10 18 ar
19 11 19 ar
20 17 20 ar
21 18 21 ar
22 19 22 ar
23 20 23 ar
24 21 23 ar
25 22 25 ar
26 24 25 ar
27 2 26 1
28 4 27 1
29 4 28 1
30 6 29 1
31 6 30 1
32 7 31 1
33 7 32 1
34 8 33 1
35 9 34 1
36 13 35 1
37 13 36 1
38 13 37 1
39 14 38 1
40 14 39 1
41 14 40 1
42 15 41 1
43 15 42 1
44 15 43 1
45 16 44 1
46 16 45 1
47 16 46 1
48 17 47 1
49 18 48 1
50 19 49 1
51 20 50 1
52 21 51 1
53 22 52 1
54 23 53 1
55 24 54 1
56 25 55 1
@<TRIPOS>MOLECULE
FDBD00168
40 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.6658 -0.1341 1.4612 O.2 1 UNK -0.2696
2 N 3.0943 -0.0513 0.1541 N.4 1 UNK 0.2414
3 N1 -0.3988 -0.3956 -0.6150 N.am 1 UNK -0.2807
4 C 1.9647 -0.7259 -0.4841 C.3 1 UNK 0.0463
5 C1 2.9035 1.3985 0.1306 C.3 1 UNK -0.0343
6 C2 4.3466 -0.4130 -0.5090 C.3 1 UNK -0.0343
7 C3 -1.7556 -0.1301 -0.3123 C.ar 1 UNK 0.0394
8 C4 0.6855 -0.3834 0.2600 C.2 1 UNK 0.2624
9 C5 -2.5858 -1.1738 0.0688 C.ar 1 UNK -0.0290
10 C6 -2.2323 1.1693 -0.4028 C.ar 1 UNK -0.0290
11 C7 4.0688 2.1164 0.7901 C.3 1 UNK -0.0245
12 C8 4.5916 -1.9108 -0.4404 C.3 1 UNK -0.0245
13 C9 -3.9233 -0.9124 0.3660 C.ar 1 UNK -0.0571
14 C10 -3.5698 1.4306 -0.1054 C.ar 1 UNK -0.0571
15 C11 -2.0884 -2.5795 0.1705 C.3 1 UNK -0.0379
16 C12 -1.3515 2.3053 -0.8116 C.3 1 UNK -0.0379
17 C13 -4.4152 0.3898 0.2790 C.ar 1 UNK -0.0611
18 H 3.1444 -0.3548 1.1266 H 1 UNK 0.2038
19 H1 -0.1976 -0.6145 -1.5535 H 1 UNK 0.1550
20 H2 2.1201 -1.7842 -0.4582 H 1 UNK 0.0913
21 H3 1.8838 -0.4025 -1.5009 H 1 UNK 0.0913
22 H4 2.0026 1.6406 0.6547 H 1 UNK 0.0812
23 H5 2.8433 1.7160 -0.8894 H 1 UNK 0.0812
24 H6 5.1559 0.0955 -0.0279 H 1 UNK 0.0812
25 H7 4.2801 -0.1272 -1.5380 H 1 UNK 0.0812
26 H8 4.1438 1.8101 1.8126 H 1 UNK 0.0281
27 H9 3.9081 3.1733 0.7452 H 1 UNK 0.0281
28 H10 4.9752 1.8713 0.2770 H 1 UNK 0.0281
29 H11 4.6609 -2.2144 0.5833 H 1 UNK 0.0281
30 H12 5.5054 -2.1462 -0.9449 H 1 UNK 0.0281
31 H13 3.7811 -2.4267 -0.9113 H 1 UNK 0.0281
32 H14 -4.5488 -1.6824 0.6502 H 1 UNK 0.0621
33 H15 -3.9339 2.3941 -0.1698 H 1 UNK 0.0621
34 H16 -1.0506 -2.6102 -0.0880 H 1 UNK 0.0278
35 H17 -2.6417 -3.2030 -0.5003 H 1 UNK 0.0278
36 H18 -2.2169 -2.9317 1.1727 H 1 UNK 0.0278
37 H19 -0.3642 1.9401 -1.0031 H 1 UNK 0.0278
38 H20 -1.3173 3.0307 -0.0258 H 1 UNK 0.0278
39 H21 -1.7424 2.7584 -1.6986 H 1 UNK 0.0278
40 H22 -5.4047 0.5833 0.4990 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 8 2
2 2 4 1
3 2 5 1
4 2 6 1
5 3 7 1
6 3 8 am
7 4 8 1
8 5 11 1
9 6 12 1
10 7 9 ar
11 7 10 ar
12 9 13 ar
13 9 15 1
14 10 14 ar
15 10 16 1
16 13 17 ar
17 14 17 ar
18 2 18 1
19 3 19 1
20 4 20 1
21 4 21 1
22 5 22 1
23 5 23 1
24 6 24 1
25 6 25 1
26 11 26 1
27 11 27 1
28 11 28 1
29 12 29 1
30 12 30 1
31 12 31 1
32 13 32 1
33 14 33 1
34 15 34 1
35 15 35 1
36 15 36 1
37 16 37 1
38 16 38 1
39 16 39 1
40 17 40 1
@<TRIPOS>MOLECULE
FDBD00169
25 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P -0.8485 1.4894 0.2780 P.3 1 UNK 0.3712
2 P1 -0.4416 -1.6451 0.2688 P.3 1 UNK 0.3712
3 O -0.7693 -0.0608 -1.7228 O.3 1 UNK -0.3670
4 O1 -0.7658 2.5884 -0.9036 O.3 1 UNK -0.3217
5 O2 -2.4228 1.1387 0.3687 O.3 1 UNK -0.3217
6 O3 -2.0541 -1.6463 0.3978 O.3 1 UNK -0.3217
7 O4 -0.1644 -2.6878 -0.9348 O.3 1 UNK -0.3217
8 O5 -0.2174 1.9205 1.5697 O.2 1 UNK -0.2551
9 O6 0.2852 -1.9326 1.5484 O.2 1 UNK -0.2551
10 N 3.7235 0.4153 -0.0221 N.4 1 UNK 0.2186
11 C -0.0809 -0.0008 -0.4645 C.3 1 UNK 0.2719
12 C1 1.4170 0.1674 -0.7981 C.3 1 UNK 0.0393
13 C2 2.3390 0.2536 0.4144 C.3 1 UNK -0.0315
14 H -1.7207 -0.1670 -1.5661 H 1 UNK 0.2117
15 H1 -1.1545 3.4226 -0.5971 H 1 UNK 0.2198
16 H2 -2.8995 1.8893 0.7563 H 1 UNK 0.2198
17 H3 -2.3471 -2.4876 0.7816 H 1 UNK 0.2198
18 H4 -0.3342 -3.5913 -0.6254 H 1 UNK 0.2198
19 H5 4.3328 0.4721 0.7939 H 1 UNK 0.1994
20 H6 3.8093 1.2709 -0.5707 H 1 UNK 0.1994
21 H7 3.9952 -0.3842 -0.5943 H 1 UNK 0.1994
22 H8 1.5319 1.0659 -1.3677 H 1 UNK 0.0357
23 H9 1.7061 -0.7129 -1.3332 H 1 UNK 0.0357
24 H10 2.0566 1.0925 1.0155 H 1 UNK 0.0814
25 H11 2.2535 -0.6470 0.9858 H 1 UNK 0.0814
@<TRIPOS>BOND
1 1 4 1
2 1 5 1
3 1 8 2
4 1 11 1
5 2 6 1
6 2 7 1
7 2 9 2
8 2 11 1
9 3 11 1
10 10 13 1
11 11 12 1
12 12 13 1
13 3 14 1
14 4 15 1
15 5 16 1
16 6 17 1
17 7 18 1
18 10 19 1
19 10 20 1
20 10 21 1
21 12 22 1
22 12 23 1
23 13 24 1
24 13 25 1
@<TRIPOS>MOLECULE
FDBD00170
51 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.4858 -5.2796 0.7140 Cl 1 UNK -0.0835
2 O -0.0065 1.0869 0.0987 O.3 1 UNK -0.3642
3 N 4.8531 0.8963 0.7161 N.4 1 UNK 0.2353
4 C 3.6632 0.2873 0.1057 C.3 1 UNK -0.0188
5 C1 3.9651 0.3876 -1.3910 C.3 1 UNK -0.0048
6 C2 5.4856 0.4410 -1.4922 C.3 1 UNK -0.0074
7 C3 5.9828 0.3752 -0.0576 C.3 1 UNK -0.0317
8 C4 2.3656 0.9978 0.4694 C.3 1 UNK 0.0138
9 C5 1.1877 0.4172 -0.2839 C.3 1 UNK 0.0543
10 C6 4.9929 0.5939 2.1354 C.3 1 UNK -0.0428
11 C7 -1.1375 0.5693 -0.5883 C.3 1 UNK 0.1165
12 C8 -1.2269 -0.9237 -0.2557 C.ar 1 UNK -0.0116
13 C9 -2.4062 1.3132 -0.1522 C.ar 1 UNK -0.0117
14 C10 -0.8479 0.8918 -2.0679 C.3 1 UNK -0.0274
15 C11 -1.7608 -1.7749 -1.1942 C.ar 1 UNK -0.0541
16 C12 -0.7691 -1.3526 0.9678 C.ar 1 UNK -0.0541
17 C13 -3.6092 0.9303 -0.6950 C.ar 1 UNK -0.0555
18 C14 -2.2868 2.3315 0.7627 C.ar 1 UNK -0.0555
19 C15 -1.8416 -3.1341 -0.8918 C.ar 1 UNK -0.0430
20 C16 -0.8499 -2.7118 1.2705 C.ar 1 UNK -0.0430
21 C17 -4.7629 1.6067 -0.2985 C.ar 1 UNK -0.0614
22 C18 -3.4405 3.0079 1.1589 C.ar 1 UNK -0.0614
23 C19 -1.3862 -3.6026 0.3407 C.ar 1 UNK 0.0410
24 C20 -4.6785 2.6455 0.6285 C.ar 1 UNK -0.0617
25 H 4.7935 1.9141 0.6848 H 1 UNK 0.2033
26 H1 3.4991 -0.7130 0.4482 H 1 UNK 0.0852
27 H2 3.5307 1.2748 -1.8023 H 1 UNK 0.0322
28 H3 3.5578 -0.4381 -1.9363 H 1 UNK 0.0322
29 H4 5.7990 1.3526 -1.9565 H 1 UNK 0.0319
30 H5 5.8752 -0.3582 -2.0876 H 1 UNK 0.0319
31 H6 6.2078 -0.6322 0.2240 H 1 UNK 0.0814
32 H7 6.8862 0.9272 0.0977 H 1 UNK 0.0814
33 H8 2.4570 2.0357 0.2260 H 1 UNK 0.0342
34 H9 2.1925 0.8672 1.5172 H 1 UNK 0.0342
35 H10 1.3428 0.5406 -1.3354 H 1 UNK 0.0562
36 H11 1.0986 -0.6236 -0.0521 H 1 UNK 0.0562
37 H12 5.0637 -0.4654 2.2691 H 1 UNK 0.0778
38 H13 4.1398 0.9640 2.6646 H 1 UNK 0.0778
39 H14 5.8779 1.0611 2.5141 H 1 UNK 0.0778
40 H15 0.0364 0.3758 -2.3789 H 1 UNK 0.0264
41 H16 -0.7044 1.9460 -2.1817 H 1 UNK 0.0264
42 H17 -1.6747 0.5774 -2.6699 H 1 UNK 0.0264
43 H18 -2.0944 -1.4160 -2.1024 H 1 UNK 0.0622
44 H19 -0.3744 -0.6836 1.6472 H 1 UNK 0.0622
45 H20 -3.6580 0.1601 -1.3802 H 1 UNK 0.0621
46 H21 -1.3648 2.5898 1.1478 H 1 UNK 0.0621
47 H22 -2.2383 -3.7931 -1.5798 H 1 UNK 0.0632
48 H23 -0.5129 -3.0583 2.1823 H 1 UNK 0.0632
49 H24 -5.6789 1.3385 -0.6910 H 1 UNK 0.0618
50 H25 -3.3781 3.7766 1.8446 H 1 UNK 0.0618
51 H26 -5.5320 3.1459 0.9219 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 23 1
2 2 9 1
3 2 11 1
4 3 4 1
5 3 7 1
6 3 10 1
7 4 5 1
8 4 8 1
9 5 6 1
10 6 7 1
11 8 9 1
12 11 12 1
13 11 13 1
14 11 14 1
15 12 15 ar
16 12 16 ar
17 13 17 ar
18 13 18 ar
19 15 19 ar
20 16 20 ar
21 17 21 ar
22 18 22 ar
23 19 23 ar
24 20 23 ar
25 21 24 ar
26 22 24 ar
27 3 25 1
28 4 26 1
29 5 27 1
30 5 28 1
31 6 29 1
32 6 30 1
33 7 31 1
34 7 32 1
35 8 33 1
36 8 34 1
37 9 35 1
38 9 36 1
39 10 37 1
40 10 38 1
41 10 39 1
42 14 40 1
43 14 41 1
44 14 42 1
45 15 43 1
46 16 44 1
47 17 45 1
48 18 46 1
49 19 47 1
50 20 48 1
51 21 49 1
52 22 50 1
53 24 51 1
@<TRIPOS>MOLECULE
FDBD00171
88 91 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.2652 -1.1437 -0.9900 O.3 1 UNK -0.3401
2 O1 -1.3934 -1.1093 0.6637 O.3 1 UNK -0.3401
3 O2 2.9981 -0.3600 1.3563 O.3 1 UNK -0.3405
4 O3 4.6829 -0.3175 -0.3112 O.3 1 UNK -0.3401
5 O4 -3.4533 -3.2637 -1.3430 O.3 1 UNK -0.3834
6 O5 -2.0402 0.0436 -1.9031 O.3 1 UNK -0.3840
7 O6 1.7705 -3.5890 -0.9058 O.3 1 UNK -0.3864
8 O7 6.9194 2.5799 -0.1843 O.3 1 UNK -0.3407
9 O8 4.5933 -3.1175 -0.4762 O.3 1 UNK -0.3841
10 O9 -5.1346 2.6282 -0.1463 O.3 1 UNK -0.3832
11 O10 -7.6476 0.9927 -2.2405 O.3 1 UNK -0.3861
12 O11 6.9404 -1.2810 1.2156 O.3 1 UNK -0.3864
13 O12 -9.3827 1.8465 -0.3537 O.3 1 UNK -0.3848
14 O13 1.5226 1.9058 1.7326 O.3 1 UNK -0.3924
15 O14 9.4349 -0.0310 0.2692 O.3 1 UNK -0.3841
16 O15 9.2208 2.7878 0.1392 O.3 1 UNK -0.3649
17 O16 4.7528 3.7761 -1.3804 O.3 1 UNK -0.3924
18 O17 -8.7829 1.4372 2.8322 O.3 1 UNK -0.3906
19 N -4.1615 0.0290 0.1513 N.4 1 UNK 0.2399
20 C -3.7950 -1.3937 0.1681 C.3 1 UNK 0.0337
21 C1 -3.4206 -1.8392 -1.2587 C.3 1 UNK 0.1304
22 C2 1.2774 -1.4133 -0.0230 C.3 1 UNK 0.1184
23 C3 -2.0251 -1.3649 -1.6724 C.3 1 UNK 0.1370
24 C4 -2.6417 -1.5918 1.1760 C.3 1 UNK 0.1039
25 C5 -0.9954 -1.6744 -0.5839 C.3 1 UNK 0.1886
26 C6 2.3388 -2.2966 -0.6817 C.3 1 UNK 0.1144
27 C7 1.8873 -0.1017 0.4899 C.3 1 UNK 0.1134
28 C8 -5.5236 0.2054 -0.3568 C.3 1 UNK 0.0261
29 C9 3.5588 -2.4382 0.2265 C.3 1 UNK 0.1341
30 C10 4.0566 -1.0788 0.7198 C.3 1 UNK 0.1884
31 C11 -5.6755 1.6091 -0.9870 C.3 1 UNK 0.1297
32 C12 5.7156 0.5137 0.2119 C.3 1 UNK 0.1184
33 C13 -7.1474 1.9211 -1.2770 C.3 1 UNK 0.1163
34 C14 7.0333 -0.2614 0.2196 C.3 1 UNK 0.1144
35 C15 -2.5085 -3.0324 1.6741 C.3 1 UNK -0.0332
36 C16 5.8327 1.7756 -0.6461 C.3 1 UNK 0.1134
37 C17 -6.5691 -0.0872 0.6926 C.2 1 UNK -0.0300
38 C18 -8.0015 1.8418 0.0024 C.3 1 UNK 0.1070
39 C19 0.8821 0.7239 1.2884 C.3 1 UNK 0.0730
40 C20 8.2134 0.6564 0.5391 C.3 1 UNK 0.1339
41 C21 -7.6875 0.6410 0.8692 C.2 1 UNK -0.0124
42 C22 8.1787 1.9242 -0.3142 C.3 1 UNK 0.1854
43 C23 4.5684 2.6261 -0.5750 C.3 1 UNK 0.0730
44 C24 -8.6567 0.3212 1.9723 C.3 1 UNK 0.0679
45 H -4.3319 -3.5828 -1.0839 H 1 UNK 0.2102
46 H1 -2.6904 0.2514 -2.5923 H 1 UNK 0.2101
47 H2 0.9948 -3.5056 -1.4823 H 1 UNK 0.2100
48 H3 4.2651 -3.9771 -0.7833 H 1 UNK 0.2101
49 H4 -4.2026 2.4335 0.0392 H 1 UNK 0.2102
50 H5 -7.1102 1.0421 -3.0465 H 1 UNK 0.2100
51 H6 6.1917 -1.8635 1.0131 H 1 UNK 0.2100
52 H7 -9.5710 2.6197 -0.9083 H 1 UNK 0.2103
53 H8 0.8950 2.4416 2.2425 H 1 UNK 0.2095
54 H9 9.4753 -0.8401 0.8027 H 1 UNK 0.2101
55 H10 9.2190 3.6016 -0.3887 H 1 UNK 0.2126
56 H11 3.9553 4.3271 -1.3446 H 1 UNK 0.2095
57 H12 -9.4088 1.2284 3.5432 H 1 UNK 0.2098
58 H13 -3.5114 0.5354 -0.4499 H 1 UNK 0.2025
59 H14 -4.1168 0.3909 1.1039 H 1 UNK 0.2025
60 H15 -4.6152 -2.0041 0.4836 H 1 UNK 0.0903
61 H16 -4.1362 -1.3969 -1.9199 H 1 UNK 0.0679
62 H17 0.8618 -1.9219 0.8217 H 1 UNK 0.0651
63 H18 -1.7530 -1.8833 -2.5680 H 1 UNK 0.0672
64 H19 -2.9046 -0.9992 2.0273 H 1 UNK 0.0652
65 H20 -0.9206 -2.7335 -0.4515 H 1 UNK 0.0938
66 H21 2.6495 -1.8513 -1.6037 H 1 UNK 0.0648
67 H22 2.1946 0.4398 -0.3803 H 1 UNK 0.0647
68 H23 -5.6932 -0.5165 -1.1282 H 1 UNK 0.0924
69 H24 3.2735 -3.0053 1.0878 H 1 UNK 0.0671
70 H25 4.8188 -1.2585 1.4489 H 1 UNK 0.0938
71 H26 -5.1258 1.5982 -1.9049 H 1 UNK 0.0681
72 H27 5.4830 0.8027 1.2155 H 1 UNK 0.0651
73 H28 -7.2091 2.9191 -1.6578 H 1 UNK 0.0651
74 H29 7.1999 -0.6844 -0.7490 H 1 UNK 0.0648
75 H30 -2.2450 -3.6697 0.8560 H 1 UNK 0.0257
76 H31 -3.4404 -3.3534 2.0905 H 1 UNK 0.0257
77 H32 -1.7470 -3.0815 2.4241 H 1 UNK 0.0257
78 H33 5.9896 1.4547 -1.6547 H 1 UNK 0.0647
79 H34 -6.4166 -0.8969 1.3140 H 1 UNK 0.0630
80 H35 -7.7613 2.7010 0.5931 H 1 UNK 0.0668
81 H36 0.0485 0.9769 0.6671 H 1 UNK 0.0584
82 H37 0.5297 0.1608 2.1272 H 1 UNK 0.0584
83 H38 8.1474 0.9291 1.5717 H 1 UNK 0.0671
84 H39 8.3178 1.6731 -1.3450 H 1 UNK 0.0935
85 H40 3.7338 2.0625 -0.9367 H 1 UNK 0.0584
86 H41 4.3782 2.9151 0.4375 H 1 UNK 0.0584
87 H42 -9.6117 0.0871 1.5503 H 1 UNK 0.0605
88 H43 -8.2958 -0.5177 2.5299 H 1 UNK 0.0605
@<TRIPOS>BOND
1 1 22 1
2 1 25 1
3 2 24 1
4 2 25 1
5 3 27 1
6 3 30 1
7 4 30 1
8 4 32 1
9 5 21 1
10 6 23 1
11 7 26 1
12 8 36 1
13 8 42 1
14 9 29 1
15 10 31 1
16 11 33 1
17 12 34 1
18 13 38 1
19 14 39 1
20 15 40 1
21 16 42 1
22 17 43 1
23 18 44 1
24 19 20 1
25 19 28 1
26 20 21 1
27 20 24 1
28 21 23 1
29 22 26 1
30 22 27 1
31 23 25 1
32 24 35 1
33 26 29 1
34 27 39 1
35 28 31 1
36 28 37 1
37 29 30 1
38 31 33 1
39 32 34 1
40 32 36 1
41 33 38 1
42 34 40 1
43 36 43 1
44 37 41 2
45 38 41 1
46 40 42 1
47 41 44 1
48 5 45 1
49 6 46 1
50 7 47 1
51 9 48 1
52 10 49 1
53 11 50 1
54 12 51 1
55 13 52 1
56 14 53 1
57 15 54 1
58 16 55 1
59 17 56 1
60 18 57 1
61 19 58 1
62 19 59 1
63 20 60 1
64 21 61 1
65 22 62 1
66 23 63 1
67 24 64 1
68 25 65 1
69 26 66 1
70 27 67 1
71 28 68 1
72 29 69 1
73 30 70 1
74 31 71 1
75 32 72 1
76 33 73 1
77 34 74 1
78 35 75 1
79 35 76 1
80 35 77 1
81 36 78 1
82 37 79 1
83 38 80 1
84 39 81 1
85 39 82 1
86 40 83 1
87 42 84 1
88 43 85 1
89 43 86 1
90 44 87 1
91 44 88 1
@<TRIPOS>MOLECULE
FDBD00172
48 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.3927 0.8058 -1.4661 O.3 1 UNK -0.3878
2 O1 4.4969 1.3236 0.2106 O.3 1 UNK -0.4951
3 N 0.0477 -3.0183 -0.0507 N.4 1 UNK 0.2314
4 C -1.7711 0.3789 -0.1540 C.3 1 UNK 0.0777
5 C1 -0.7728 -0.6898 0.2947 C.3 1 UNK 0.0529
6 C2 -1.7062 1.5986 0.7781 C.3 1 UNK -0.0232
7 C3 -3.1962 -0.1955 -0.2056 C.3 1 UNK -0.0232
8 C4 -2.7527 2.6566 0.4237 C.3 1 UNK -0.0504
9 C5 -4.2368 0.8680 -0.5593 C.3 1 UNK -0.0504
10 C6 -4.1581 2.0656 0.3820 C.3 1 UNK -0.0529
11 C7 -0.8659 -1.9878 -0.5357 C.3 1 UNK -0.0228
12 C8 0.6500 -0.1464 0.2719 C.ar 1 UNK -0.0363
13 C9 1.3498 -0.0639 1.4573 C.ar 1 UNK -0.0546
14 C10 1.1931 0.2459 -0.9336 C.ar 1 UNK -0.0546
15 C11 -0.0169 -4.2049 -0.9044 C.3 1 UNK -0.0433
16 C12 -0.2642 -3.3703 1.3350 C.3 1 UNK -0.0433
17 C13 2.6525 0.4340 1.4364 C.ar 1 UNK -0.0197
18 C14 2.4960 0.7437 -0.9546 C.ar 1 UNK -0.0197
19 C15 3.2259 0.8377 0.2305 C.ar 1 UNK 0.1201
20 C16 5.0217 1.7183 -1.0561 C.3 1 UNK 0.0788
21 H -0.4939 1.1696 -1.4411 H 1 UNK 0.2102
22 H1 0.9970 -2.6466 -0.0844 H 1 UNK 0.2028
23 H2 -1.0356 -0.9447 1.3001 H 1 UNK 0.0429
24 H3 -0.7335 2.0380 0.7026 H 1 UNK 0.0293
25 H4 -1.9063 1.2609 1.7735 H 1 UNK 0.0293
26 H5 -3.4364 -0.6071 0.7524 H 1 UNK 0.0293
27 H6 -3.2203 -0.9446 -0.9693 H 1 UNK 0.0293
28 H7 -2.5201 3.0668 -0.5368 H 1 UNK 0.0266
29 H8 -2.7310 3.4144 1.1788 H 1 UNK 0.0266
30 H9 -5.2129 0.4353 -0.4898 H 1 UNK 0.0266
31 H10 -4.0405 1.2106 -1.5538 H 1 UNK 0.0266
32 H11 -4.8409 2.8174 0.0451 H 1 UNK 0.0265
33 H12 -4.4105 1.7335 1.3673 H 1 UNK 0.0265
34 H13 -1.8672 -2.3611 -0.4808 H 1 UNK 0.0821
35 H14 -0.5928 -1.7539 -1.5435 H 1 UNK 0.0821
36 H15 0.9172 -0.3653 2.3444 H 1 UNK 0.0622
37 H16 0.6451 0.1724 -1.8050 H 1 UNK 0.0622
38 H17 -1.0078 -4.6080 -0.8804 H 1 UNK 0.0777
39 H18 0.6754 -4.9388 -0.5480 H 1 UNK 0.0777
40 H19 0.2344 -3.9356 -1.9090 H 1 UNK 0.0777
41 H20 -1.2583 -3.7625 1.3883 H 1 UNK 0.0777
42 H21 -0.1917 -2.4975 1.9497 H 1 UNK 0.0777
43 H22 0.4294 -4.1083 1.6803 H 1 UNK 0.0777
44 H23 3.1923 0.5038 2.3132 H 1 UNK 0.0654
45 H24 2.9199 1.0424 -1.8468 H 1 UNK 0.0654
46 H25 6.0214 2.0788 -0.9313 H 1 UNK 0.0660
47 H26 4.4116 2.4944 -1.4688 H 1 UNK 0.0660
48 H27 5.0257 0.8777 -1.7181 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 4 1
2 2 19 1
3 2 20 1
4 3 11 1
5 3 15 1
6 3 16 1
7 4 5 1
8 4 6 1
9 4 7 1
10 5 11 1
11 5 12 1
12 6 8 1
13 7 9 1
14 8 10 1
15 9 10 1
16 12 13 ar
17 12 14 ar
18 13 17 ar
19 14 18 ar
20 17 19 ar
21 18 19 ar
22 1 21 1
23 3 22 1
24 5 23 1
25 6 24 1
26 6 25 1
27 7 26 1
28 7 27 1
29 8 28 1
30 8 29 1
31 9 30 1
32 9 31 1
33 10 32 1
34 10 33 1
35 11 34 1
36 11 35 1
37 13 36 1
38 14 37 1
39 15 38 1
40 15 39 1
41 15 40 1
42 16 41 1
43 16 42 1
44 16 43 1
45 17 44 1
46 18 45 1
47 20 46 1
48 20 47 1
49 20 48 1
@<TRIPOS>MOLECULE
FDBD00173
45 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 12.0658 -17.0123 -0.2292 C.ar 1 UNK -0.0168
2 H 11.1523 -16.5414 -0.3231 H 1 UNK 0.0655
3 C1 13.2417 -16.3110 -0.5035 C.ar 1 UNK -0.0545
4 H1 13.1922 -15.3238 -0.8003 H 1 UNK 0.0622
5 C2 14.4854 -16.9368 -0.3789 C.ar 1 UNK -0.0406
6 C3 15.7621 -16.1555 -0.6936 C.3 1 UNK -0.0124
7 H2 15.9991 -16.2847 -1.7290 H 1 UNK 0.0352
8 C4 15.5671 -14.6350 -0.4611 C.3 1 UNK -0.0450
9 H3 14.8161 -14.2905 -1.1410 H 1 UNK 0.0271
10 H4 15.2719 -14.4761 0.5550 H 1 UNK 0.0271
11 C5 16.8637 -13.8348 -0.7358 C.3 1 UNK -0.0401
12 H5 16.7119 -12.7953 -0.5326 H 1 UNK 0.0275
13 H6 17.1457 -13.9398 -1.7626 H 1 UNK 0.0275
14 C6 17.9696 -14.4052 0.1726 C.3 1 UNK 0.0293
15 C7 19.3865 -13.9579 0.0053 C.2 1 UNK 0.1395
16 O 19.7115 -12.9071 -0.5222 O.2 1 UNK -0.2968
17 C8 20.3688 -14.9804 0.5046 C.3 1 UNK 0.0067
18 H7 20.8434 -14.7100 1.4247 H 1 UNK 0.0342
19 H8 21.1722 -15.1188 -0.1884 H 1 UNK 0.0342
20 C9 19.4863 -16.2513 0.6056 C.3 1 UNK -0.0424
21 H9 19.2883 -16.5292 1.6197 H 1 UNK 0.0272
22 H10 19.9760 -17.0885 0.1538 H 1 UNK 0.0272
23 C10 17.5968 -14.1916 1.6554 C.3 1 UNK -0.0526
24 H11 18.2502 -14.7703 2.2744 H 1 UNK 0.0239
25 H12 17.6964 -13.1553 1.9025 H 1 UNK 0.0239
26 H13 16.5854 -14.5012 1.8170 H 1 UNK 0.0239
27 C11 18.1980 -15.8910 -0.1662 C.3 1 UNK -0.0252
28 H14 18.3480 -16.1153 -1.2016 H 1 UNK 0.0313
29 C12 16.9285 -16.7080 0.1658 C.3 1 UNK -0.0302
30 H15 16.7231 -16.6217 1.2123 H 1 UNK 0.0310
31 C13 17.1223 -18.1984 -0.1781 C.3 1 UNK -0.0454
32 H16 17.9606 -18.5699 0.3734 H 1 UNK 0.0271
33 H17 17.2934 -18.2957 -1.2298 H 1 UNK 0.0271
34 C14 15.8739 -19.0213 0.2091 C.3 1 UNK -0.0270
35 H18 15.9641 -19.2439 1.2518 H 1 UNK 0.0313
36 H19 15.8481 -19.8992 -0.4020 H 1 UNK 0.0313
37 C15 14.5484 -18.2740 0.0322 C.ar 1 UNK -0.0404
38 C16 13.3671 -18.9709 0.2989 C.ar 1 UNK -0.0137
39 H20 13.4153 -19.9587 0.5938 H 1 UNK 0.0658
40 C17 12.1219 -18.3507 0.1723 C.ar 1 UNK 0.1550
41 O1 10.9618 -19.0795 0.4492 O.3 1 UNK -0.3605
42 S 9.5352 -18.2968 0.2881 S.3 1 UNK 0.0425
43 O2 8.4555 -19.2077 0.6139 O.2 1 UNK -0.3360
44 O3 9.4839 -17.1637 1.1920 O.2 1 UNK -0.3360
45 O4 9.3675 -17.8346 -1.0942 O.3 1 UNK -0.2589
@<TRIPOS>BOND
1 1 40 ar
2 1 3 ar
3 40 38 ar
4 40 41 1
5 38 37 ar
6 37 5 ar
7 37 34 1
8 5 3 ar
9 5 6 1
10 34 31 1
11 31 29 1
12 29 6 1
13 29 27 1
14 6 8 1
15 27 14 1
16 27 20 1
17 14 11 1
18 14 23 1
19 14 15 1
20 11 8 1
21 41 42 1
22 42 45 1
23 42 44 2
24 42 43 2
25 20 17 1
26 17 15 1
27 15 16 2
28 1 2 1
29 38 39 1
30 3 4 1
31 34 36 1
32 34 35 1
33 31 33 1
34 31 32 1
35 29 30 1
36 6 7 1
37 27 28 1
38 11 13 1
39 11 12 1
40 8 10 1
41 8 9 1
42 23 26 1
43 23 25 1
44 23 24 1
45 20 22 1
46 20 21 1
47 17 19 1
48 17 18 1
@<TRIPOS>MOLECULE
FDBD00174
70 71 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -3.9088 -0.9301 3.4849 F 1 UNK -0.1659
2 F1 -2.1088 0.1940 3.0375 F 1 UNK -0.1659
3 F2 -3.8419 0.3584 1.7345 F 1 UNK -0.1659
4 O 5.0953 1.0098 2.2479 O.3 1 UNK -0.3914
5 O1 6.2640 -0.5140 -0.7665 O.3 1 UNK -0.3911
6 O2 2.4118 -3.6217 -2.9998 O.3 1 UNK -0.3844
7 O3 -0.4824 -2.2295 -1.3186 O.3 1 UNK -0.4891
8 O4 -2.7902 2.0557 -2.3196 O.3 1 UNK -0.4619
9 O5 -2.9552 3.2523 -0.3540 O.2 1 UNK -0.2508
10 C 3.3138 1.0119 0.5545 C.3 1 UNK -0.0029
11 C1 3.9225 -0.1686 -0.2195 C.3 1 UNK 0.0087
12 C2 4.5554 1.7016 1.1283 C.3 1 UNK 0.0613
13 C3 5.1962 0.4217 -0.8505 C.3 1 UNK 0.0641
14 C4 5.5455 1.6776 -0.0359 C.3 1 UNK 0.0001
15 C5 2.3095 0.5877 1.6148 C.3 1 UNK -0.0290
16 C6 3.0015 -0.7494 -1.2466 C.2 1 UNK -0.0795
17 C7 1.7929 1.7707 2.3777 C.2 1 UNK -0.0876
18 C8 2.6145 -2.0334 -1.2618 C.2 1 UNK -0.0562
19 C9 1.6905 -2.6145 -2.2952 C.3 1 UNK 0.1073
20 C10 0.7301 2.4964 1.9999 C.2 1 UNK -0.0879
21 C11 -0.0734 2.2120 0.7643 C.3 1 UNK -0.0343
22 C12 0.4547 -3.2419 -1.6553 C.3 1 UNK 0.1189
23 C13 -0.0809 3.3795 -0.2313 C.3 1 UNK -0.0395
24 C14 -0.8402 3.1025 -1.5306 C.3 1 UNK 0.0452
25 C15 -1.3025 -2.4759 -0.2477 C.ar 1 UNK 0.1212
26 C16 -2.3076 2.8241 -1.3003 C.2 1 UNK 0.3073
27 C17 -1.7704 -1.4174 0.5308 C.ar 1 UNK -0.0083
28 C18 -1.6683 -3.7855 0.0635 C.ar 1 UNK -0.0199
29 C19 -4.1839 1.7391 -2.2465 C.3 1 UNK 0.0975
30 C20 -2.6039 -1.6684 1.6207 C.ar 1 UNK 0.0583
31 C21 -2.5020 -4.0366 1.1533 C.ar 1 UNK -0.0578
32 C22 -2.9697 -2.9780 1.9319 C.ar 1 UNK -0.0499
33 C23 -4.4215 0.3755 -2.8776 C.3 1 UNK -0.0280
34 C24 -4.9827 2.8317 -2.9406 C.3 1 UNK -0.0280
35 C25 -3.1040 -0.5371 2.4534 C.3 1 UNK 0.4175
36 H 4.4586 1.0319 2.9794 H 1 UNK 0.2098
37 H1 6.0415 -1.3056 -1.2811 H 1 UNK 0.2098
38 H2 3.1988 -3.2293 -3.4091 H 1 UNK 0.2104
39 H3 2.7227 1.6577 -0.0606 H 1 UNK 0.0335
40 H4 4.1223 -0.9989 0.4251 H 1 UNK 0.0372
41 H5 4.3318 2.6840 1.4886 H 1 UNK 0.0597
42 H6 5.0406 0.6537 -1.8834 H 1 UNK 0.0600
43 H7 6.5496 1.6187 0.3290 H 1 UNK 0.0315
44 H8 5.4798 2.5653 -0.6296 H 1 UNK 0.0315
45 H9 2.7853 -0.0862 2.2963 H 1 UNK 0.0311
46 H10 1.4839 0.1121 1.1280 H 1 UNK 0.0311
47 H11 2.6433 -0.1253 -1.9863 H 1 UNK 0.0573
48 H12 2.2837 2.0423 3.2439 H 1 UNK 0.0569
49 H13 2.9714 -2.6580 -0.5219 H 1 UNK 0.0596
50 H14 1.3585 -1.8347 -2.9483 H 1 UNK 0.0672
51 H15 0.4493 3.2942 2.5912 H 1 UNK 0.0569
52 H16 -1.0824 2.0055 1.0544 H 1 UNK 0.0307
53 H17 0.3814 1.3772 0.2733 H 1 UNK 0.0307
54 H18 0.0060 -3.9252 -2.3457 H 1 UNK 0.0726
55 H19 0.7444 -3.7631 -0.7669 H 1 UNK 0.0726
56 H20 0.9333 3.6125 -0.4804 H 1 UNK 0.0273
57 H21 -0.5901 4.1872 0.2517 H 1 UNK 0.0273
58 H22 -0.4013 2.2519 -2.0089 H 1 UNK 0.0378
59 H23 -0.7692 3.9793 -2.1397 H 1 UNK 0.0378
60 H24 -1.4999 -0.4485 0.3004 H 1 UNK 0.0660
61 H25 -1.3221 -4.5687 -0.5126 H 1 UNK 0.0654
62 H26 -4.5071 1.6914 -1.2276 H 1 UNK 0.0728
63 H27 -2.7727 -5.0055 1.3835 H 1 UNK 0.0619
64 H28 -3.5864 -3.1637 2.7383 H 1 UNK 0.0623
65 H29 -4.1059 0.3957 -3.8998 H 1 UNK 0.0265
66 H30 -5.4636 0.1375 -2.8307 H 1 UNK 0.0265
67 H31 -3.8620 -0.3658 -2.3462 H 1 UNK 0.0265
68 H32 -4.6783 2.9006 -3.9641 H 1 UNK 0.0265
69 H33 -4.8064 3.7673 -2.4523 H 1 UNK 0.0265
70 H34 -6.0253 2.5958 -2.8937 H 1 UNK 0.0265
@<TRIPOS>BOND
1 1 35 1
2 2 35 1
3 3 35 1
4 4 12 1
5 5 13 1
6 6 19 1
7 7 22 1
8 7 25 1
9 8 26 1
10 8 29 1
11 9 26 2
12 10 11 1
13 10 12 1
14 10 15 1
15 11 13 1
16 11 16 1
17 12 14 1
18 13 14 1
19 15 17 1
20 16 18 2
21 17 20 2
22 18 19 1
23 19 22 1
24 20 21 1
25 21 23 1
26 23 24 1
27 24 26 1
28 25 27 ar
29 25 28 ar
30 27 30 ar
31 28 31 ar
32 29 33 1
33 29 34 1
34 30 32 ar
35 30 35 1
36 31 32 ar
37 4 36 1
38 5 37 1
39 6 38 1
40 10 39 1
41 11 40 1
42 12 41 1
43 13 42 1
44 14 43 1
45 14 44 1
46 15 45 1
47 15 46 1
48 16 47 1
49 17 48 1
50 18 49 1
51 19 50 1
52 20 51 1
53 21 52 1
54 21 53 1
55 22 54 1
56 22 55 1
57 23 56 1
58 23 57 1
59 24 58 1
60 24 59 1
61 27 60 1
62 28 61 1
63 29 62 1
64 31 63 1
65 32 64 1
66 33 65 1
67 33 66 1
68 33 67 1
69 34 68 1
70 34 69 1
71 34 70 1
@<TRIPOS>MOLECULE
FDBD00175
71 76 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 2.1834 -0.2652 1.0408 F 1 UNK -0.2377
2 O -2.1228 -0.9275 0.5409 O.3 1 UNK -0.3314
3 O1 -2.4051 -2.6623 -1.0183 O.3 1 UNK -0.3420
4 O2 1.4131 2.7413 -0.7708 O.3 1 UNK -0.3886
5 O3 -4.0419 0.2063 -1.8275 O.2 1 UNK -0.2906
6 O4 -4.7467 1.9447 0.1927 O.3 1 UNK -0.4570
7 O5 6.8975 -0.3191 2.2888 O.2 1 UNK -0.2879
8 O6 -4.1943 3.7239 1.5590 O.2 1 UNK -0.2512
9 C -0.6496 0.4119 -0.9254 C.3 1 UNK 0.0123
10 C1 0.3195 -0.7891 -1.0233 C.3 1 UNK -0.0241
11 C2 -1.9876 -0.3505 -0.7550 C.3 1 UNK 0.1651
12 C3 1.7761 -0.3761 -1.2780 C.3 1 UNK 0.0004
13 C4 -1.8770 -1.5385 -1.7138 C.3 1 UNK 0.0988
14 C5 2.2618 0.5290 -0.0931 C.3 1 UNK 0.1526
15 C6 -0.3740 -1.7309 -2.0101 C.3 1 UNK -0.0195
16 C7 -0.2019 1.2640 0.2767 C.3 1 UNK -0.0150
17 C8 1.2779 1.7050 0.1894 C.3 1 UNK 0.0910
18 C9 3.7864 0.9176 -0.2329 C.3 1 UNK 0.0443
19 C10 2.6678 -1.6222 -1.4277 C.3 1 UNK -0.0432
20 C11 -0.7040 1.2670 -2.2205 C.3 1 UNK -0.0561
21 C12 -2.5530 -2.2756 0.3451 C.3 1 UNK 0.1718
22 C13 -3.2179 0.4836 -0.9574 C.2 1 UNK 0.2051
23 C14 4.1426 -1.2628 -1.5636 C.3 1 UNK -0.0301
24 C15 4.5764 -0.3838 -0.4184 C.2 1 UNK -0.0532
25 C16 -4.0209 -2.4160 0.7807 C.3 1 UNK 0.0015
26 C17 -1.7493 -3.2144 1.2503 C.3 1 UNK 0.0015
27 C18 4.0949 1.8380 -1.4361 C.3 1 UNK -0.0493
28 C19 4.2517 1.6709 1.0051 C.2 1 UNK -0.0674
29 C20 -4.0316 -3.5240 1.8291 C.3 1 UNK -0.0480
30 C21 -2.6504 -3.4456 2.4539 C.3 1 UNK -0.0480
31 C22 -3.3800 1.6738 -0.0360 C.3 1 UNK 0.1531
32 C23 5.5701 -0.7755 0.3946 C.2 1 UNK -0.0148
33 C24 5.2392 1.2853 1.8191 C.2 1 UNK -0.0180
34 C25 5.9783 0.0366 1.5590 C.2 1 UNK 0.1787
35 C26 -5.0235 3.0062 1.0165 C.2 1 UNK 0.3043
36 C27 -6.5052 3.1741 1.1663 C.3 1 UNK 0.0332
37 H 2.3423 3.0150 -0.8225 H 1 UNK 0.2099
38 H1 0.4804 -1.3168 -0.1065 H 1 UNK 0.0312
39 H2 1.8423 0.1788 -2.1905 H 1 UNK 0.0336
40 H3 -2.4054 -1.4009 -2.6340 H 1 UNK 0.0631
41 H4 -0.0792 -2.7452 -1.8395 H 1 UNK 0.0294
42 H5 -0.1238 -1.5184 -3.0285 H 1 UNK 0.0294
43 H6 -0.3340 0.6894 1.1696 H 1 UNK 0.0297
44 H7 -0.7999 2.1513 0.2795 H 1 UNK 0.0297
45 H8 1.5552 2.0771 1.1535 H 1 UNK 0.0626
46 H9 2.3628 -2.1612 -2.3003 H 1 UNK 0.0272
47 H10 2.5546 -2.2148 -0.5440 H 1 UNK 0.0272
48 H11 -1.0169 0.6540 -3.0398 H 1 UNK 0.0236
49 H12 0.2672 1.6670 -2.4249 H 1 UNK 0.0236
50 H13 -1.3997 2.0693 -2.0892 H 1 UNK 0.0236
51 H14 4.2951 -0.7416 -2.4856 H 1 UNK 0.0310
52 H15 4.7220 -2.1623 -1.5498 H 1 UNK 0.0310
53 H16 -4.6343 -2.6850 -0.0537 H 1 UNK 0.0317
54 H17 -4.4087 -1.4979 1.1700 H 1 UNK 0.0317
55 H18 -0.8294 -2.7565 1.5488 H 1 UNK 0.0317
56 H19 -1.4851 -4.1270 0.7582 H 1 UNK 0.0317
57 H20 3.7870 1.3573 -2.3411 H 1 UNK 0.0242
58 H21 5.1462 2.0329 -1.4757 H 1 UNK 0.0242
59 H22 3.5650 2.7608 -1.3243 H 1 UNK 0.0242
60 H23 3.7649 2.5514 1.2348 H 1 UNK 0.0583
61 H24 -4.1898 -4.4788 1.3728 H 1 UNK 0.0267
62 H25 -4.8171 -3.4072 2.5462 H 1 UNK 0.0267
63 H26 -2.5859 -2.6319 3.1457 H 1 UNK 0.0267
64 H27 -2.3899 -4.3173 3.0172 H 1 UNK 0.0267
65 H28 -2.9026 1.4626 0.8980 H 1 UNK 0.0779
66 H29 -2.9319 2.5293 -0.4966 H 1 UNK 0.0779
67 H30 6.0596 -1.6634 0.2019 H 1 UNK 0.0656
68 H31 5.4861 1.8660 2.6357 H 1 UNK 0.0653
69 H32 -7.0089 2.4234 0.5939 H 1 UNK 0.0342
70 H33 -6.7917 4.1431 0.8144 H 1 UNK 0.0342
71 H34 -6.7728 3.0757 2.1976 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 14 1
2 2 11 1
3 2 21 1
4 3 13 1
5 3 21 1
6 4 17 1
7 5 22 2
8 6 31 1
9 6 35 1
10 7 34 2
11 8 35 2
12 9 10 1
13 9 11 1
14 9 16 1
15 9 20 1
16 10 12 1
17 10 15 1
18 11 13 1
19 11 22 1
20 12 14 1
21 12 19 1
22 13 15 1
23 14 17 1
24 14 18 1
25 16 17 1
26 18 24 1
27 18 27 1
28 18 28 1
29 19 23 1
30 21 25 1
31 21 26 1
32 22 31 1
33 23 24 1
34 24 32 2
35 25 29 1
36 26 30 1
37 28 33 2
38 29 30 1
39 32 34 1
40 33 34 1
41 35 36 1
42 4 37 1
43 10 38 1
44 12 39 1
45 13 40 1
46 15 41 1
47 15 42 1
48 16 43 1
49 16 44 1
50 17 45 1
51 19 46 1
52 19 47 1
53 20 48 1
54 20 49 1
55 20 50 1
56 23 51 1
57 23 52 1
58 25 53 1
59 25 54 1
60 26 55 1
61 26 56 1
62 27 57 1
63 27 58 1
64 27 59 1
65 28 60 1
66 29 61 1
67 29 62 1
68 30 63 1
69 30 64 1
70 31 65 1
71 31 66 1
72 32 67 1
73 33 68 1
74 36 69 1
75 36 70 1
76 36 71 1
@<TRIPOS>MOLECULE
FDBD00176
41 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.7732 -0.0006 -0.8342 O.3 1 UNK -0.4838
2 N 2.6557 3.3471 0.0161 N.4 1 UNK 0.2249
3 C 0.3337 0.2985 0.0188 C.3 1 UNK 0.1300
4 C1 0.9347 1.6516 -0.3951 C.3 1 UNK 0.0287
5 C2 1.3075 -0.8540 -0.0603 C.ar 1 UNK -0.0072
6 C3 2.1439 2.0518 0.4507 C.3 1 UNK -0.0302
7 C4 -1.9952 -0.1129 -0.2317 C.ar 1 UNK 0.1243
8 C5 1.4124 -1.5731 -1.2397 C.ar 1 UNK -0.0551
9 C6 2.0769 -1.1691 1.0478 C.ar 1 UNK -0.0551
10 C7 -3.0444 0.7281 -0.5941 C.ar 1 UNK -0.0088
11 C8 2.3115 -2.6370 -1.3131 C.ar 1 UNK -0.0614
12 C9 2.9761 -2.2329 0.9743 C.ar 1 UNK -0.0614
13 C10 -2.1785 -1.0819 0.7518 C.ar 1 UNK -0.0196
14 C11 3.0933 -2.9669 -0.2061 C.ar 1 UNK -0.0617
15 C12 3.7833 3.7615 0.8384 C.3 1 UNK -0.0449
16 C13 -4.2847 0.5993 0.0308 C.ar 1 UNK -0.0554
17 C14 -2.8622 1.7713 -1.6468 C.3 1 UNK -0.0362
18 C15 -3.4188 -1.2107 1.3765 C.ar 1 UNK -0.0583
19 C16 -4.4719 -0.3702 1.0162 C.ar 1 UNK -0.0613
20 H 1.9133 4.0424 0.0923 H 1 UNK 0.2011
21 H1 2.9695 3.2661 -0.9511 H 1 UNK 0.2011
22 H2 0.0427 0.4010 1.0433 H 1 UNK 0.0786
23 H3 0.1819 2.4050 -0.2918 H 1 UNK 0.0356
24 H4 1.2690 1.5572 -1.4071 H 1 UNK 0.0356
25 H5 1.8517 2.1138 1.4782 H 1 UNK 0.0815
26 H6 2.9115 1.3156 0.3332 H 1 UNK 0.0815
27 H7 0.8314 -1.3243 -2.0555 H 1 UNK 0.0621
28 H8 1.9857 -0.6226 1.9184 H 1 UNK 0.0621
29 H9 2.3983 -3.1800 -2.1864 H 1 UNK 0.0618
30 H10 3.5547 -2.4769 1.7933 H 1 UNK 0.0618
31 H11 -1.3985 -1.7031 1.0177 H 1 UNK 0.0654
32 H12 3.7585 -3.7541 -0.2603 H 1 UNK 0.0618
33 H13 3.4682 3.8506 1.8571 H 1 UNK 0.0777
34 H14 4.1477 4.7067 0.4938 H 1 UNK 0.0777
35 H15 4.5628 3.0318 0.7687 H 1 UNK 0.0777
36 H16 -5.0639 1.2212 -0.2358 H 1 UNK 0.0621
37 H17 -1.8593 1.7323 -2.0178 H 1 UNK 0.0279
38 H18 -3.0501 2.7377 -1.2276 H 1 UNK 0.0279
39 H19 -3.5466 1.5915 -2.4494 H 1 UNK 0.0279
40 H20 -3.5574 -1.9280 2.1054 H 1 UNK 0.0619
41 H21 -5.3896 -0.4655 1.4786 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 1
2 1 7 1
3 2 6 1
4 2 15 1
5 3 4 1
6 3 5 1
7 4 6 1
8 5 8 ar
9 5 9 ar
10 7 10 ar
11 7 13 ar
12 8 11 ar
13 9 12 ar
14 10 16 ar
15 10 17 1
16 11 14 ar
17 12 14 ar
18 13 18 ar
19 16 19 ar
20 18 19 ar
21 2 20 1
22 2 21 1
23 3 22 1
24 4 23 1
25 4 24 1
26 6 25 1
27 6 26 1
28 8 27 1
29 9 28 1
30 11 29 1
31 12 30 1
32 13 31 1
33 14 32 1
34 15 33 1
35 15 34 1
36 15 35 1
37 16 36 1
38 17 37 1
39 17 38 1
40 17 39 1
41 18 40 1
42 19 41 1
@<TRIPOS>MOLECULE
FDBD00177
182 187 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 5.2836 5.2631 -0.0981 S.2 1 UNK -0.0798
2 S1 0.6022 5.2399 -1.4754 S.2 1 UNK -0.0734
3 S2 -5.2773 -0.7405 -0.0537 S.3 1 UNK -0.2145
4 O 20.7044 0.0300 -0.2676 O.3 1 UNK -0.3377
5 O1 18.9011 -1.3686 -1.9091 O.3 1 UNK -0.3405
6 O2 23.0317 -0.2764 -0.0482 O.3 1 UNK -0.3404
7 O3 17.9442 -0.8263 0.1884 O.3 1 UNK -0.3369
8 O4 21.3465 -3.4847 0.4511 O.3 1 UNK -0.3864
9 O5 22.0797 -3.2024 -2.5713 O.3 1 UNK -0.3865
10 O6 23.5558 3.8307 0.5198 O.3 1 UNK -0.4417
11 O7 20.9428 2.6907 0.5523 O.3 1 UNK -0.3830
12 O8 25.7170 1.9396 1.1813 O.3 1 UNK -0.3854
13 O9 21.0770 -1.8329 -4.7964 O.3 1 UNK -0.3924
14 O10 26.4352 -0.7698 1.1556 O.3 1 UNK -0.3924
15 O11 16.7915 1.5854 -0.5948 O.2 1 UNK -0.2737
16 O12 24.7042 4.0180 2.4619 O.2 1 UNK -0.2267
17 O13 15.0507 5.2944 -1.0407 O.3 1 UNK -0.3892
18 O14 13.9430 -2.1279 1.4192 O.2 1 UNK -0.2685
19 O15 12.5123 5.1868 -0.1796 O.2 1 UNK -0.2754
20 O16 8.8485 4.3535 -2.3551 O.3 1 UNK -0.3897
21 O17 9.0971 1.9119 -0.1213 O.2 1 UNK -0.2737
22 O18 8.7945 -6.6421 2.8224 O.2 1 UNK -0.2758
23 O19 7.3334 -8.5049 0.7532 O.2 1 UNK -0.2696
24 O20 -1.6374 2.2127 1.5998 O.2 1 UNK -0.2685
25 N 14.2648 -0.4666 -0.0674 N.am 1 UNK -0.2963
26 N1 16.4924 -3.2411 1.0672 N.ar 1 UNK -0.3461
27 N2 15.1531 2.1067 0.8756 N.am 1 UNK -0.3086
28 N3 15.6269 -4.6309 -0.3256 N.ar 1 UNK -0.2439
29 N4 24.5677 5.7487 1.0090 N.am 1 UNK -0.2950
30 N5 11.2067 3.4233 -0.7203 N.am 1 UNK -0.3016
31 N6 11.4963 -2.8245 0.4062 N.ar 1 UNK -0.2217
32 N7 9.6059 -2.3104 -0.8743 N.ar 1 UNK -0.2119
33 N8 8.3708 -4.6835 -0.3637 N.4 1 UNK 0.2394
34 N9 9.4523 -0.2987 -2.0419 N.pl3 1 UNK -0.3428
35 N10 7.9267 3.5660 0.8889 N.am 1 UNK -0.3133
36 N11 10.7988 -6.7612 1.8018 N.am 1 UNK -0.3291
37 N12 6.5636 -5.3383 1.5336 N.4 1 UNK 0.2312
38 N13 5.2804 -7.9505 1.4919 N.am 1 UNK -0.3245
39 N14 3.5293 3.8392 1.0207 N.ar 1 UNK -0.2419
40 N15 0.5352 3.6305 0.4795 N.ar 1 UNK -0.2329
41 N16 -3.0990 3.0065 0.0766 N.am 1 UNK -0.3101
42 C 20.3294 -1.3014 0.1120 C.3 1 UNK 0.1406
43 C1 21.3134 -2.3613 -0.4321 C.3 1 UNK 0.1144
44 C2 20.9037 -2.8366 -1.8439 C.3 1 UNK 0.1119
45 C3 18.9414 -1.5984 -0.4882 C.3 1 UNK 0.1891
46 C4 21.8892 0.4545 0.4167 C.3 1 UNK 0.1896
47 C5 20.1445 -1.6951 -2.5561 C.3 1 UNK 0.1130
48 C6 22.0932 1.9547 0.1284 C.3 1 UNK 0.1452
49 C7 23.3388 2.4576 0.8802 C.3 1 UNK 0.1632
50 C8 24.5392 1.5847 0.4513 C.3 1 UNK 0.1230
51 C9 24.2062 0.0946 0.6851 C.3 1 UNK 0.1141
52 C10 19.8794 -2.0236 -4.0379 C.3 1 UNK 0.0730
53 C11 16.6365 -1.1196 -0.3201 C.3 1 UNK 0.1296
54 C12 25.3722 -0.7870 0.1990 C.3 1 UNK 0.0731
55 C13 15.6155 -0.2171 0.4052 C.3 1 UNK 0.1317
56 C14 16.2971 -2.5897 -0.0913 C.ar 1 UNK 0.0669
57 C15 15.9134 1.2395 0.1804 C.2 1 UNK 0.2366
58 C16 24.3066 4.4912 1.4085 C.2 1 UNK 0.3981
59 C17 15.7450 -3.4775 -1.0123 C.ar 1 UNK 0.0510
60 C18 15.3355 3.5308 0.6599 C.3 1 UNK 0.0470
61 C19 14.9512 3.8885 -0.7929 C.3 1 UNK 0.0840
62 C20 13.5211 -1.4311 0.5099 C.2 1 UNK 0.2635
63 C21 16.0718 -4.5131 0.9425 C.ar 1 UNK 0.0936
64 C22 13.5727 3.3140 -1.1891 C.3 1 UNK 0.0603
65 C23 14.4828 4.3089 1.6797 C.3 1 UNK -0.0442
66 C24 12.1114 -1.6857 0.0271 C.ar 1 UNK 0.1337
67 C25 13.4641 3.2144 -2.7219 C.3 1 UNK -0.0516
68 C26 12.3877 4.0669 -0.6495 C.2 1 UNK 0.2190
69 C27 11.4277 -0.7848 -0.7982 C.ar 1 UNK 0.0195
70 C28 10.0156 4.0889 -0.2249 C.3 1 UNK 0.1251
71 C29 10.2844 -3.1621 -0.0787 C.ar 1 UNK 0.1803
72 C30 10.1504 -1.1335 -1.2428 C.ar 1 UNK 0.1235
73 C31 9.4854 5.0681 -1.2919 C.3 1 UNK 0.0792
74 C32 12.0353 0.5528 -1.2118 C.3 1 UNK -0.0343
75 C33 9.6868 -4.5206 0.2722 C.3 1 UNK 0.0469
76 C34 8.9702 3.0872 0.1841 C.2 1 UNK 0.2359
77 C35 9.5775 -4.6603 1.8033 C.3 1 UNK 0.0738
78 C36 8.5008 6.0701 -0.6610 C.3 1 UNK -0.0367
79 C37 7.9761 -6.0995 -0.3442 C.3 1 UNK 0.0198
80 C38 6.8888 2.6458 1.3170 C.3 1 UNK 0.0175
81 C39 9.6884 -6.1073 2.1876 C.2 1 UNK 0.2163
82 C40 6.6328 -6.2652 0.3951 C.3 1 UNK 0.0933
83 C41 5.7962 3.4147 2.0827 C.3 1 UNK 0.0116
84 C42 6.4522 -7.6722 0.8930 C.2 1 UNK 0.2639
85 C43 4.8554 4.0898 1.0901 C.ar 1 UNK 0.0805
86 C44 2.8695 4.5305 0.0609 C.ar 1 UNK 0.1033
87 C45 3.7171 5.3808 -0.6509 C.ar 1 UNK 0.0054
88 C46 1.4188 4.3951 -0.1987 C.ar 1 UNK 0.1278
89 C47 -0.7350 3.6946 0.0147 C.ar 1 UNK 0.1332
90 C48 -0.8635 4.5531 -1.0785 C.ar 1 UNK 0.0082
91 C49 -1.8724 2.9107 0.6266 C.2 1 UNK 0.2629
92 C50 -4.1916 2.2491 0.6581 C.3 1 UNK 0.0127
93 C51 -5.2469 1.9652 -0.4266 C.3 1 UNK -0.0291
94 C52 -6.1807 0.8344 0.0449 C.3 1 UNK -0.0140
95 C53 -5.2697 -0.9327 -1.8615 C.3 1 UNK -0.0270
96 C54 -6.6645 -1.8514 0.3221 C.3 1 UNK -0.0270
97 H 21.6034 -3.1905 1.3390 H 1 UNK 0.2100
98 H1 22.5382 -3.9191 -2.1055 H 1 UNK 0.2100
99 H2 20.1607 2.3706 0.0762 H 1 UNK 0.2102
100 H3 25.9209 2.8759 1.0306 H 1 UNK 0.2101
101 H4 20.9060 -2.0406 -5.7283 H 1 UNK 0.2095
102 H5 27.1634 -1.3275 0.8399 H 1 UNK 0.2095
103 H6 15.9301 5.6077 -0.7772 H 1 UNK 0.2099
104 H7 9.4771 3.7259 -2.7449 H 1 UNK 0.2099
105 H8 13.8938 0.0670 -0.8069 H 1 UNK 0.1499
106 H9 16.8828 -2.8486 1.8813 H 1 UNK 0.1666
107 H10 14.4842 1.7802 1.5199 H 1 UNK 0.1491
108 H11 24.2190 6.0740 0.1477 H 1 UNK 0.1482
109 H12 25.1075 6.3439 1.5779 H 1 UNK 0.1482
110 H13 11.1522 2.5172 -1.1014 H 1 UNK 0.1495
111 H14 7.6791 -4.1328 0.1450 H 1 UNK 0.2023
112 H15 8.4238 -4.3635 -1.3307 H 1 UNK 0.2023
113 H16 8.5525 -0.5513 -2.3513 H 1 UNK 0.1437
114 H17 9.8431 0.5626 -2.3152 H 1 UNK 0.1437
115 H18 7.8690 4.5236 1.1099 H 1 UNK 0.1487
116 H19 10.9152 -7.7115 2.0312 H 1 UNK 0.1449
117 H20 11.4951 -6.2895 1.2900 H 1 UNK 0.1449
118 H21 6.6856 -4.3817 1.2012 H 1 UNK 0.2004
119 H22 7.3019 -5.5632 2.2005 H 1 UNK 0.2004
120 H23 5.6553 -5.4267 1.9892 H 1 UNK 0.2004
121 H24 5.1070 -8.8559 1.8375 H 1 UNK 0.1451
122 H25 4.5961 -7.2488 1.5847 H 1 UNK 0.1451
123 H26 -3.2514 3.5816 -0.7078 H 1 UNK 0.1490
124 H27 20.3320 -1.3541 1.1807 H 1 UNK 0.0675
125 H28 22.2824 -1.9118 -0.4941 H 1 UNK 0.0648
126 H29 20.2608 -3.6898 -1.7837 H 1 UNK 0.0647
127 H30 18.7362 -2.6384 -0.3429 H 1 UNK 0.0938
128 H31 21.7808 0.2770 1.4663 H 1 UNK 0.0938
129 H32 20.7860 -0.8408 -2.4958 H 1 UNK 0.0647
130 H33 22.2313 2.0975 -0.9230 H 1 UNK 0.0682
131 H34 23.2148 2.3904 1.9409 H 1 UNK 0.0790
132 H35 24.7265 1.7525 -0.5887 H 1 UNK 0.0658
133 H36 24.0422 -0.0484 1.7327 H 1 UNK 0.0647
134 H37 19.5616 -3.0416 -4.1251 H 1 UNK 0.0584
135 H38 19.1156 -1.3750 -4.4132 H 1 UNK 0.0584
136 H39 16.6057 -0.9315 -1.3730 H 1 UNK 0.0686
137 H40 25.0268 -1.7918 0.0722 H 1 UNK 0.0584
138 H41 25.7342 -0.4053 -0.7328 H 1 UNK 0.0584
139 H42 15.6930 -0.4511 1.4464 H 1 UNK 0.0625
140 H43 15.4861 -3.2940 -1.9943 H 1 UNK 0.0848
141 H44 16.3609 3.8006 0.8034 H 1 UNK 0.0521
142 H45 15.6679 3.4151 -1.4309 H 1 UNK 0.0619
143 H46 16.0865 -5.2473 1.6676 H 1 UNK 0.1027
144 H47 13.5322 2.3466 -0.7337 H 1 UNK 0.0417
145 H48 13.4519 4.0523 1.5522 H 1 UNK 0.0248
146 H49 14.6108 5.3597 1.5237 H 1 UNK 0.0248
147 H50 14.7934 4.0552 2.6717 H 1 UNK 0.0248
148 H51 13.5076 4.1954 -3.1470 H 1 UNK 0.0238
149 H52 12.5352 2.7528 -2.9844 H 1 UNK 0.0238
150 H53 14.2741 2.6259 -3.0994 H 1 UNK 0.0238
151 H54 10.2663 4.6514 0.6501 H 1 UNK 0.0621
152 H55 10.3157 5.6104 -1.6936 H 1 UNK 0.0614
153 H56 13.0104 0.6497 -0.7821 H 1 UNK 0.0279
154 H57 11.4118 1.3502 -0.8650 H 1 UNK 0.0279
155 H58 12.1096 0.5962 -2.2783 H 1 UNK 0.0279
156 H59 10.3291 -5.2921 -0.0981 H 1 UNK 0.0939
157 H60 8.6331 -4.2770 2.1291 H 1 UNK 0.0419
158 H61 10.3682 -4.1084 2.2672 H 1 UNK 0.0419
159 H62 7.6644 5.5406 -0.2548 H 1 UNK 0.0255
160 H63 8.1602 6.7548 -1.4094 H 1 UNK 0.0255
161 H64 8.9937 6.6111 0.1196 H 1 UNK 0.0255
162 H65 8.7292 -6.6699 0.1581 H 1 UNK 0.0875
163 H66 7.8671 -6.4465 -1.3505 H 1 UNK 0.0875
164 H67 7.3151 1.9019 1.9572 H 1 UNK 0.0466
165 H68 6.4558 2.1762 0.4586 H 1 UNK 0.0466
166 H69 5.8506 -6.0454 -0.3011 H 1 UNK 0.1003
167 H70 6.2520 4.1577 2.7033 H 1 UNK 0.0349
168 H71 5.2408 2.7318 2.6910 H 1 UNK 0.0349
169 H72 3.4133 6.0004 -1.4182 H 1 UNK 0.0716
170 H73 -1.7490 4.7380 -1.5752 H 1 UNK 0.0717
171 H74 -4.6364 2.8141 1.4505 H 1 UNK 0.0462
172 H75 -3.8198 1.3245 1.0476 H 1 UNK 0.0462
173 H76 -4.7575 1.6692 -1.3309 H 1 UNK 0.0288
174 H77 -5.8216 2.8502 -0.6038 H 1 UNK 0.0288
175 H78 -6.4832 1.0141 1.0554 H 1 UNK 0.0369
176 H79 -7.0518 0.7963 -0.5753 H 1 UNK 0.0369
177 H80 -4.4903 -0.3314 -2.2808 H 1 UNK 0.0333
178 H81 -6.2134 -0.6202 -2.2574 H 1 UNK 0.0333
179 H82 -5.1010 -1.9596 -2.1103 H 1 UNK 0.0333
180 H83 -6.8288 -1.8718 1.3792 H 1 UNK 0.0333
181 H84 -6.4347 -2.8381 -0.0222 H 1 UNK 0.0333
182 H85 -7.5471 -1.4987 -0.1693 H 1 UNK 0.0333
@<TRIPOS>BOND
1 1 85 ar
2 87 1 ar
3 2 88 ar
4 90 2 ar
5 94 3 1
6 3 95 1
7 3 96 1
8 42 4 1
9 4 46 1
10 45 5 1
11 5 47 1
12 46 6 1
13 6 51 1
14 7 45 1
15 43 8 1
16 44 9 1
17 49 10 1
18 10 58 1
19 48 11 1
20 50 12 1
21 52 13 1
22 54 14 1
23 57 15 2
24 58 16 2
25 62 18 2
26 68 19 2
27 76 21 2
28 81 22 2
29 84 23 2
30 91 24 2
31 25 62 am
32 56 26 ar
33 26 63 ar
34 27 57 am
35 59 28 ar
36 28 63 ar
37 58 29 am
38 30 68 am
39 66 31 ar
40 31 71 ar
41 71 32 ar
42 72 32 ar
43 33 79 1
44 72 34 1
45 35 76 am
46 80 35 1
47 81 36 am
48 84 38 am
49 39 85 ar
50 86 39 ar
51 40 88 ar
52 89 40 ar
53 41 91 am
54 92 41 1
55 42 43 1
56 45 42 1
57 43 44 1
58 47 44 1
59 46 48 1
60 47 52 1
61 48 49 1
62 49 50 1
63 51 50 1
64 51 54 1
65 53 7 1
66 55 53 1
67 53 56 1
68 55 25 1
69 57 55 1
70 56 59 ar
71 60 27 1
72 61 60 1
73 60 65 1
74 61 17 1
75 64 61 1
76 62 66 1
77 64 67 1
78 68 64 1
79 66 69 ar
80 69 72 ar
81 69 74 1
82 70 30 1
83 70 73 1
84 76 70 1
85 73 20 1
86 73 78 1
87 75 33 1
88 71 75 1
89 75 77 1
90 77 81 1
91 83 80 1
92 82 37 1
93 79 82 1
94 82 84 1
95 85 83 1
96 86 87 ar
97 88 86 1
98 89 90 ar
99 91 89 1
100 93 92 1
101 93 94 1
102 8 97 1
103 9 98 1
104 11 99 1
105 12 100 1
106 13 101 1
107 14 102 1
108 17 103 1
109 20 104 1
110 25 105 1
111 26 106 1
112 27 107 1
113 29 108 1
114 29 109 1
115 30 110 1
116 33 111 1
117 33 112 1
118 34 113 1
119 34 114 1
120 35 115 1
121 36 116 1
122 36 117 1
123 37 118 1
124 37 119 1
125 37 120 1
126 38 121 1
127 38 122 1
128 41 123 1
129 42 124 1
130 43 125 1
131 44 126 1
132 45 127 1
133 46 128 1
134 47 129 1
135 48 130 1
136 49 131 1
137 50 132 1
138 51 133 1
139 52 134 1
140 52 135 1
141 53 136 1
142 54 137 1
143 54 138 1
144 55 139 1
145 59 140 1
146 60 141 1
147 61 142 1
148 63 143 1
149 64 144 1
150 65 145 1
151 65 146 1
152 65 147 1
153 67 148 1
154 67 149 1
155 67 150 1
156 70 151 1
157 73 152 1
158 74 153 1
159 74 154 1
160 74 155 1
161 75 156 1
162 77 157 1
163 77 158 1
164 78 159 1
165 78 160 1
166 78 161 1
167 79 162 1
168 79 163 1
169 80 164 1
170 80 165 1
171 82 166 1
172 83 167 1
173 83 168 1
174 87 169 1
175 90 170 1
176 92 171 1
177 92 172 1
178 93 173 1
179 93 174 1
180 94 175 1
181 94 176 1
182 95 177 1
183 95 178 1
184 95 179 1
185 96 180 1
186 96 181 1
187 96 182 1
@<TRIPOS>MOLECULE
FDBD00178
37 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 4.4010 -3.5942 -0.6984 Cl 1 UNK -0.1238
2 Cl1 4.1196 3.7283 -0.9656 Cl 1 UNK -0.1238
3 O -5.0294 -0.8883 -2.2243 O.co2 1 UNK -0.5498
4 O1 -5.6028 0.9388 -1.0080 O.co2 1 UNK -0.5498
5 N 2.7022 0.0312 -0.1702 N.pl3 1 UNK -0.3276
6 C 1.3976 0.0007 0.3653 C.ar 1 UNK 0.0298
7 C1 -2.5626 -0.0909 1.9888 C.3 1 UNK -0.0273
8 C2 -1.1691 -0.0585 1.4174 C.ar 1 UNK -0.0472
9 C3 -3.6589 0.3765 1.0206 C.3 1 UNK -0.0440
10 C4 3.2408 -1.1258 -0.8570 C.3 1 UNK 0.0257
11 C5 3.5157 1.2250 -0.0527 C.3 1 UNK 0.0257
12 C6 0.8878 1.1196 1.0238 C.ar 1 UNK -0.0404
13 C7 0.6170 -1.1481 0.2357 C.ar 1 UNK -0.0404
14 C8 -0.4025 1.0899 1.5528 C.ar 1 UNK -0.0568
15 C9 -0.6734 -1.1778 0.7646 C.ar 1 UNK -0.0568
16 C10 -3.7770 -0.4787 -0.2445 C.3 1 UNK -0.0129
17 C11 3.7459 -2.1624 0.1344 C.3 1 UNK 0.0383
18 C12 3.1328 2.2518 -1.1069 C.3 1 UNK 0.0383
19 C13 -4.8846 -0.0371 -1.1757 C.2 1 UNK 0.0418
20 H -2.5853 0.5430 2.8505 H 1 UNK 0.0313
21 H1 -2.7743 -1.1147 2.2168 H 1 UNK 0.0313
22 H2 -3.4429 1.3827 0.7278 H 1 UNK 0.0272
23 H3 -4.5897 0.2903 1.5412 H 1 UNK 0.0272
24 H4 4.0518 -0.8154 -1.4822 H 1 UNK 0.0475
25 H5 2.4622 -1.5666 -1.4439 H 1 UNK 0.0475
26 H6 4.5448 0.9609 -0.1792 H 1 UNK 0.0475
27 H7 3.3545 1.6533 0.9145 H 1 UNK 0.0475
28 H8 1.4653 1.9695 1.1196 H 1 UNK 0.0636
29 H9 0.9942 -1.9760 -0.2515 H 1 UNK 0.0636
30 H10 -0.7838 1.9154 2.0409 H 1 UNK 0.0621
31 H11 -1.2546 -2.0254 0.6711 H 1 UNK 0.0621
32 H12 -3.9650 -1.4906 0.0481 H 1 UNK 0.0325
33 H13 -2.8570 -0.3730 -0.7805 H 1 UNK 0.0325
34 H14 4.5173 -1.7246 0.7329 H 1 UNK 0.0445
35 H15 2.9233 -2.4744 0.7434 H 1 UNK 0.0445
36 H16 3.2805 1.8260 -2.0773 H 1 UNK 0.0445
37 H17 2.1067 2.5175 -0.9608 H 1 UNK 0.0445
@<TRIPOS>BOND
1 1 17 1
2 2 18 1
3 3 19 ar
4 4 19 ar
5 5 6 1
6 5 10 1
7 5 11 1
8 6 12 ar
9 6 13 ar
10 7 8 1
11 7 9 1
12 8 14 ar
13 8 15 ar
14 9 16 1
15 10 17 1
16 11 18 1
17 12 14 ar
18 13 15 ar
19 16 19 1
20 7 20 1
21 7 21 1
22 9 22 1
23 9 23 1
24 10 24 1
25 10 25 1
26 11 26 1
27 11 27 1
28 12 28 1
29 13 29 1
30 14 30 1
31 15 31 1
32 16 32 1
33 16 33 1
34 17 34 1
35 17 35 1
36 18 36 1
37 18 37 1
@<TRIPOS>MOLECULE
FDBD00179
35 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.1649 0.5864 0.2701 O.3 1 UNK -0.4573
2 O1 -1.9981 0.4831 -1.7115 O.2 1 UNK -0.2382
3 N -0.0591 -1.1531 -0.0773 N.4 1 UNK -0.1689
4 N1 -0.6403 -2.5448 1.4997 N.4 1 UNK -0.3088
5 C 0.8134 -0.4693 -1.0659 C.3 1 UNK 0.1851
6 C1 1.9284 0.2633 -0.3990 C.3 1 UNK 0.0200
7 C2 1.1958 -1.4411 -2.2074 C.3 1 UNK 0.0025
8 C3 -1.3567 -0.8841 0.1336 C.3 1 UNK 0.3100
9 C4 0.3514 -2.1385 0.7383 C.3 1 UNK 0.2465
10 C5 1.7060 1.5302 0.1407 C.3 1 UNK -0.0523
11 C6 3.1933 -0.3186 -0.3145 C.3 1 UNK -0.0523
12 C7 -1.7081 -1.7672 1.1274 C.3 1 UNK 0.0857
13 C8 -2.1581 0.0919 -0.5310 C.2 1 UNK 0.4058
14 C9 2.7485 2.2154 0.7646 C.3 1 UNK -0.0613
15 C10 4.2358 0.3666 0.3096 C.3 1 UNK -0.0613
16 C11 4.0134 1.6336 0.8491 C.3 1 UNK -0.0617
17 C12 -4.0398 1.5741 -0.2855 C.3 1 UNK 0.0902
18 C13 -5.0608 1.9720 0.7590 C.3 1 UNK -0.0306
19 H -0.6212 -3.2509 2.1855 H 1 UNK 0.1705
20 H1 0.2783 0.3155 -1.5585 H 1 UNK 0.1120
21 H2 1.7414 -2.2683 -1.8038 H 1 UNK 0.0297
22 H3 1.8034 -0.9285 -2.9236 H 1 UNK 0.0297
23 H4 0.3071 -1.7985 -2.6842 H 1 UNK 0.0297
24 H5 1.3091 -2.5220 0.7636 H 1 UNK 0.1599
25 H6 0.7701 1.9606 0.0784 H 1 UNK 0.0622
26 H7 3.3578 -1.2559 -0.7137 H 1 UNK 0.0622
27 H8 -2.6517 -1.8362 1.5395 H 1 UNK 0.0878
28 H9 2.5840 3.1528 1.1637 H 1 UNK 0.0618
29 H10 5.1717 -0.0639 0.3722 H 1 UNK 0.0618
30 H11 4.7847 2.1405 1.3108 H 1 UNK 0.0618
31 H12 -4.5402 1.1698 -1.1405 H 1 UNK 0.0695
32 H13 -3.4738 2.4321 -0.5829 H 1 UNK 0.0695
33 H14 -5.6242 1.1112 1.0532 H 1 UNK 0.0262
34 H15 -5.7213 2.7078 0.3500 H 1 UNK 0.0262
35 H16 -4.5586 2.3782 1.6121 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 13 1
2 1 17 1
3 2 13 2
4 3 5 1
5 3 8 1
6 3 9 1
7 4 9 1
8 4 12 1
9 5 6 1
10 5 7 1
11 6 10 1
12 6 11 1
13 8 12 1
14 8 13 1
15 10 14 1
16 11 15 1
17 14 16 1
18 15 16 1
19 17 18 1
20 4 19 1
21 5 20 1
22 7 21 1
23 7 22 1
24 7 23 1
25 9 24 1
26 10 25 1
27 11 26 1
28 12 27 1
29 14 28 1
30 15 29 1
31 16 30 1
32 17 31 1
33 17 32 1
34 18 33 1
35 18 34 1
36 18 35 1
@<TRIPOS>MOLECULE
FDBD00180
53 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.4256 -1.7161 1.2153 S.2 1 UNK -0.0691
2 O 5.6132 3.5513 0.4650 O.co2 1 UNK -0.5479
3 O1 2.7695 -0.1454 2.2233 O.2 1 UNK -0.2696
4 O2 4.1039 2.9314 -1.1124 O.co2 1 UNK -0.5479
5 O3 -3.4769 2.2393 -1.5298 O.2 1 UNK -0.2669
6 O4 8.1917 -1.1188 -1.5634 O.co2 1 UNK -0.5498
7 O5 8.2527 -1.0059 0.7018 O.co2 1 UNK -0.5498
8 N -1.5794 -2.9537 -0.1237 N.pl3 1 UNK -0.3233
9 N1 3.4747 0.6671 0.1938 N.am 1 UNK -0.3029
10 N2 -6.4885 0.9689 0.7910 N.ar 1 UNK -0.1932
11 N3 -5.3670 2.7448 -0.3360 N.ar 1 UNK -0.2727
12 C -2.6803 -2.8300 -1.0540 C.3 1 UNK 0.0374
13 C1 4.5832 1.4197 0.7360 C.3 1 UNK 0.0632
14 C2 -3.6814 -1.8367 -0.5669 C.ar 1 UNK -0.0291
15 C3 5.8712 0.5926 0.8294 C.3 1 UNK -0.0241
16 C4 -0.4624 -2.1310 -0.1889 C.ar 1 UNK 0.0687
17 C5 -4.5023 0.4286 -0.4608 C.ar 1 UNK 0.1107
18 C6 -3.5587 -0.4934 -0.9217 C.ar 1 UNK -0.0384
19 C7 -5.5672 0.0160 0.3520 C.ar 1 UNK 0.2199
20 C8 6.4370 0.0841 -0.5027 C.3 1 UNK -0.0112
21 C9 -4.7385 -2.2554 0.2420 C.ar 1 UNK -0.0508
22 C10 1.5244 -0.7684 0.3061 C.ar 1 UNK 0.0756
23 C11 -5.6796 -1.3323 0.7007 C.ar 1 UNK 0.0108
24 C12 2.5917 -0.1036 0.9809 C.2 1 UNK 0.2512
25 C13 -1.6894 -3.9876 0.9075 C.3 1 UNK 0.0015
26 C14 0.0685 -1.5587 -1.3240 C.ar 1 UNK -0.0326
27 C15 1.2194 -0.7694 -1.0371 C.ar 1 UNK -0.0407
28 C16 4.7263 2.6830 -0.0879 C.2 1 UNK 0.0620
29 C17 -4.4066 1.8724 -0.8178 C.ar 1 UNK 0.2666
30 C18 -6.3234 2.2814 0.4151 C.ar 1 UNK 0.2563
31 C19 7.7003 -0.7363 -0.3555 C.2 1 UNK 0.0418
32 C20 -7.3517 3.2620 0.9228 C.3 1 UNK 0.0387
33 H 3.3271 0.6934 -0.7792 H 1 UNK 0.1497
34 H1 -7.2459 0.7048 1.3618 H 1 UNK 0.4547
35 H2 -5.3272 3.7030 -0.5585 H 1 UNK 0.1742
36 H3 -3.1560 -3.7823 -1.1621 H 1 UNK 0.0513
37 H4 -2.2963 -2.4945 -1.9947 H 1 UNK 0.0513
38 H5 4.3848 1.6877 1.7527 H 1 UNK 0.0560
39 H6 5.6709 -0.2580 1.4469 H 1 UNK 0.0290
40 H7 6.6128 1.2540 1.2262 H 1 UNK 0.0290
41 H8 -2.7772 -0.1828 -1.5199 H 1 UNK 0.0630
42 H9 6.6537 0.9294 -1.1219 H 1 UNK 0.0325
43 H10 5.6962 -0.5580 -0.9315 H 1 UNK 0.0325
44 H11 -4.8247 -3.2504 0.5018 H 1 UNK 0.0623
45 H12 -6.4600 -1.6463 1.2986 H 1 UNK 0.0684
46 H13 -2.6154 -4.5108 0.7907 H 1 UNK 0.0428
47 H14 -1.6570 -3.5314 1.8748 H 1 UNK 0.0428
48 H15 -0.8761 -4.6761 0.8105 H 1 UNK 0.0428
49 H16 -0.3216 -1.6867 -2.2708 H 1 UNK 0.0642
50 H17 1.7609 -0.2584 -1.7517 H 1 UNK 0.0631
51 H18 -8.0718 2.7453 1.5223 H 1 UNK 0.0353
52 H19 -7.8442 3.7240 0.0928 H 1 UNK 0.0353
53 H20 -6.8683 4.0120 1.5133 H 1 UNK 0.0353
@<TRIPOS>BOND
1 1 16 ar
2 1 22 ar
3 2 28 ar
4 3 24 2
5 4 28 ar
6 5 29 2
7 6 31 ar
8 7 31 ar
9 8 12 1
10 8 16 1
11 8 25 1
12 9 13 1
13 9 24 am
14 10 19 ar
15 10 30 ar
16 11 29 ar
17 11 30 ar
18 12 14 1
19 13 15 1
20 13 28 1
21 14 18 ar
22 14 21 ar
23 15 20 1
24 16 26 ar
25 17 18 ar
26 17 19 ar
27 17 29 ar
28 19 23 ar
29 20 31 1
30 21 23 ar
31 22 24 1
32 22 27 ar
33 26 27 ar
34 30 32 1
35 9 33 1
36 10 34 1
37 11 35 1
38 12 36 1
39 12 37 1
40 13 38 1
41 15 39 1
42 15 40 1
43 18 41 1
44 20 42 1
45 20 43 1
46 21 44 1
47 23 45 1
48 25 46 1
49 25 47 1
50 25 48 1
51 26 49 1
52 27 50 1
53 32 51 1
54 32 52 1
55 32 53 1
@<TRIPOS>MOLECULE
FDBD00181
52 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.6911 -0.5280 -0.0388 O.3 1 UNK -0.3760
2 O1 -6.1973 0.2051 0.9360 O.2 1 UNK -0.2927
3 C 2.2352 -0.2636 -0.2176 C.3 1 UNK 0.0173
4 C1 1.3651 1.0102 -0.0818 C.3 1 UNK -0.0280
5 C2 -0.0459 0.8458 -0.6753 C.3 1 UNK -0.0302
6 C3 -0.7676 -0.3278 0.0690 C.3 1 UNK -0.0105
7 C4 3.5782 0.2487 0.3825 C.3 1 UNK 0.1322
8 C5 2.2721 2.1174 -0.6110 C.3 1 UNK -0.0458
9 C6 1.5226 -1.4151 0.5244 C.3 1 UNK -0.0222
10 C7 3.6957 1.6815 -0.2023 C.3 1 UNK -0.0118
11 C8 -2.2716 -0.4772 -0.3446 C.3 1 UNK -0.0123
12 C9 0.1132 -1.5872 -0.0325 C.2 1 UNK -0.0720
13 C10 -0.8469 2.1465 -0.5577 C.3 1 UNK -0.0457
14 C11 2.4649 -0.7007 -1.6977 C.3 1 UNK -0.0461
15 C12 -2.2375 1.9722 -1.1468 C.3 1 UNK -0.0308
16 C13 -2.9893 0.8637 -0.4607 C.2 1 UNK -0.0626
17 C14 -3.0041 -1.3871 0.6723 C.3 1 UNK -0.0390
18 C15 3.2902 -1.9579 -1.7462 C.3 1 UNK -0.0646
19 C16 3.5858 0.3060 1.8574 C.1 1 UNK -0.0704
20 C17 -0.2323 -2.7500 -0.6092 C.2 1 UNK -0.0991
21 C18 -4.5052 -1.4169 0.4410 C.3 1 UNK 0.0104
22 C19 -4.2427 1.0835 -0.0301 C.2 1 UNK -0.0197
23 C20 -5.0659 -0.0214 0.5127 C.2 1 UNK 0.1561
24 C21 3.5923 0.3522 3.0569 C.1 1 UNK -0.1163
25 H 4.7030 -0.5771 -1.0075 H 1 UNK 0.2114
26 H1 1.0730 1.2585 0.9172 H 1 UNK 0.0310
27 H2 0.0288 0.6164 -1.7177 H 1 UNK 0.0310
28 H3 -0.8622 -0.1156 1.1135 H 1 UNK 0.0354
29 H4 2.0217 3.0569 -0.1644 H 1 UNK 0.0269
30 H5 2.1759 2.2508 -1.6683 H 1 UNK 0.0269
31 H6 1.4677 -1.1861 1.5682 H 1 UNK 0.0317
32 H7 2.0730 -2.3221 0.3854 H 1 UNK 0.0317
33 H8 4.3392 1.6783 -1.0572 H 1 UNK 0.0303
34 H9 4.1109 2.3559 0.5172 H 1 UNK 0.0303
35 H10 -2.2904 -0.9228 -1.3172 H 1 UNK 0.0352
36 H11 -0.3356 2.9236 -1.0865 H 1 UNK 0.0271
37 H12 -0.9397 2.4027 0.4770 H 1 UNK 0.0271
38 H13 2.9777 0.0791 -2.2210 H 1 UNK 0.0269
39 H14 1.5170 -0.8874 -2.1577 H 1 UNK 0.0269
40 H15 -2.1482 1.7401 -2.1875 H 1 UNK 0.0310
41 H16 -2.7795 2.8840 -1.0064 H 1 UNK 0.0310
42 H17 -2.8152 -1.0214 1.6599 H 1 UNK 0.0275
43 H18 -2.6334 -2.3830 0.5473 H 1 UNK 0.0275
44 H19 4.2402 -1.7788 -1.2877 H 1 UNK 0.0230
45 H20 3.4354 -2.2501 -2.7652 H 1 UNK 0.0230
46 H21 2.7818 -2.7388 -1.2202 H 1 UNK 0.0230
47 H22 -1.1838 -2.8751 -0.9887 H 1 UNK 0.0534
48 H23 0.4537 -3.5183 -0.6728 H 1 UNK 0.0534
49 H24 -4.9673 -2.0233 1.1918 H 1 UNK 0.0345
50 H25 -4.7029 -1.8251 -0.5281 H 1 UNK 0.0345
51 H26 -4.6375 2.0358 -0.0783 H 1 UNK 0.0652
52 H27 3.5977 0.3905 4.0501 H 1 UNK 0.1229
@<TRIPOS>BOND
1 1 7 1
2 2 23 2
3 3 4 1
4 3 7 1
5 3 9 1
6 3 14 1
7 4 5 1
8 4 8 1
9 5 6 1
10 5 13 1
11 6 11 1
12 6 12 1
13 7 10 1
14 7 19 1
15 8 10 1
16 9 12 1
17 11 16 1
18 11 17 1
19 12 20 2
20 13 15 1
21 14 18 1
22 15 16 1
23 16 22 2
24 17 21 1
25 19 24 3
26 21 23 1
27 22 23 1
28 1 25 1
29 4 26 1
30 5 27 1
31 6 28 1
32 8 29 1
33 8 30 1
34 9 31 1
35 9 32 1
36 10 33 1
37 10 34 1
38 11 35 1
39 13 36 1
40 13 37 1
41 14 38 1
42 14 39 1
43 15 40 1
44 15 41 1
45 17 42 1
46 17 43 1
47 18 44 1
48 18 45 1
49 18 46 1
50 20 47 1
51 20 48 1
52 21 49 1
53 21 50 1
54 22 51 1
55 24 52 1
@<TRIPOS>MOLECULE
FDBD00182
41 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.9930 -0.4740 1.2005 O.3 1 UNK -0.4811
2 O1 -2.7826 -2.5168 -0.2218 O.3 1 UNK -0.3841
3 O2 -3.6220 1.8421 0.5579 O.3 1 UNK -0.5033
4 N 3.1777 -0.0101 0.4474 N.4 1 UNK 0.2359
5 C 0.3699 -0.7149 0.6616 C.3 1 UNK 0.0553
6 C1 1.2913 -1.3046 -0.4170 C.3 1 UNK 0.0339
7 C2 2.3441 -0.2023 -0.7640 C.3 1 UNK -0.0097
8 C3 -0.9377 -1.4750 0.9848 C.3 1 UNK 0.1402
9 C4 1.1988 -0.3907 1.9201 C.3 1 UNK 0.0015
10 C5 -0.2516 0.5302 0.1205 C.ar 1 UNK 0.0120
11 C6 1.6887 1.1052 -1.3279 C.3 1 UNK 0.0165
12 C7 2.4315 0.4754 1.6126 C.3 1 UNK -0.0309
13 C8 0.3384 1.4306 -0.7480 C.ar 1 UNK -0.0345
14 C9 -1.3631 -2.5067 -0.0924 C.3 1 UNK 0.1110
15 C10 0.5066 -1.8183 -1.5971 C.2 1 UNK -0.0761
16 C11 -1.5672 0.6306 0.5136 C.ar 1 UNK 0.1663
17 C12 -0.7155 -2.3492 -1.4425 C.2 1 UNK -0.0558
18 C13 4.3733 0.7916 0.2084 C.3 1 UNK -0.0428
19 C14 -0.4184 2.5415 -1.1246 C.ar 1 UNK -0.0544
20 C15 -2.3310 1.7217 0.1620 C.ar 1 UNK 0.1588
21 C16 -1.7382 2.6936 -0.6541 C.ar 1 UNK -0.0162
22 H -3.1864 -2.6187 0.6542 H 1 UNK 0.2104
23 H1 -4.0078 1.1855 1.1039 H 1 UNK 0.2923
24 H2 3.4932 -0.9516 0.6806 H 1 UNK 0.2034
25 H3 1.8096 -2.1724 -0.0659 H 1 UNK 0.0408
26 H4 2.9742 -0.5101 -1.5722 H 1 UNK 0.0860
27 H5 -0.7678 -2.0630 1.8624 H 1 UNK 0.0772
28 H6 1.5271 -1.3093 2.3597 H 1 UNK 0.0327
29 H7 0.5716 0.1649 2.5856 H 1 UNK 0.0327
30 H8 1.5791 0.9937 -2.3864 H 1 UNK 0.0368
31 H9 2.3376 1.9111 -1.0553 H 1 UNK 0.0368
32 H10 2.1086 1.4774 1.4211 H 1 UNK 0.0815
33 H11 3.0829 0.4293 2.4602 H 1 UNK 0.0815
34 H12 -1.0036 -3.4475 0.2690 H 1 UNK 0.0675
35 H13 0.9175 -1.7604 -2.5420 H 1 UNK 0.0575
36 H14 -1.2311 -2.6613 -2.2802 H 1 UNK 0.0596
37 H15 4.0878 1.7922 -0.0409 H 1 UNK 0.0778
38 H16 4.9311 0.3679 -0.6005 H 1 UNK 0.0778
39 H17 4.9777 0.8026 1.0913 H 1 UNK 0.0778
40 H18 -0.0101 3.2539 -1.7497 H 1 UNK 0.0622
41 H19 -2.2765 3.5345 -0.9150 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 8 1
2 1 16 1
3 2 14 1
4 3 20 1
5 4 7 1
6 4 12 1
7 4 18 1
8 5 6 1
9 5 8 1
10 5 9 1
11 5 10 1
12 6 7 1
13 6 15 1
14 7 11 1
15 8 14 1
16 9 12 1
17 10 13 ar
18 10 16 ar
19 11 13 1
20 13 19 ar
21 14 17 1
22 15 17 2
23 16 20 ar
24 19 21 ar
25 20 21 ar
26 2 22 1
27 3 23 1
28 4 24 1
29 6 25 1
30 7 26 1
31 8 27 1
32 9 28 1
33 9 29 1
34 11 30 1
35 11 31 1
36 12 32 1
37 12 33 1
38 14 34 1
39 15 35 1
40 17 36 1
41 18 37 1
42 18 38 1
43 18 39 1
44 19 40 1
45 21 41 1
@<TRIPOS>MOLECULE
FDBD00183
47 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.2190 0.1350 -1.4439 O.2 1 UNK -0.2693
2 N -2.5966 0.0441 -0.1878 N.4 1 UNK 0.2439
3 N1 0.8841 -0.4060 0.5629 N.am 1 UNK -0.2804
4 C -1.4714 -0.7189 0.3834 C.3 1 UNK 0.0570
5 C1 -1.6133 -2.2265 0.1328 C.3 1 UNK -0.0008
6 C2 -3.8856 -0.4452 0.3337 C.3 1 UNK -0.0312
7 C3 -2.9478 -2.7570 0.6375 C.3 1 UNK -0.0427
8 C4 -4.0884 -1.9339 0.0564 C.3 1 UNK -0.0123
9 C5 -2.4845 1.4812 0.0922 C.3 1 UNK -0.0314
10 C6 -0.2063 -0.2750 -0.2878 C.2 1 UNK 0.2655
11 C7 -3.6036 2.2466 -0.6092 C.3 1 UNK -0.0153
12 C8 -3.4974 3.7419 -0.3523 C.3 1 UNK -0.0605
13 C9 2.2353 -0.0899 0.2857 C.ar 1 UNK 0.0394
14 C10 3.0661 -1.0615 -0.2527 C.ar 1 UNK -0.0290
15 C11 2.7066 1.1860 0.5579 C.ar 1 UNK -0.0290
16 C12 4.3983 -0.7503 -0.5250 C.ar 1 UNK -0.0571
17 C13 4.0389 1.4971 0.2856 C.ar 1 UNK -0.0571
18 C14 2.5748 -2.4410 -0.5513 C.3 1 UNK -0.0379
19 C15 1.8252 2.2445 1.1378 C.3 1 UNK -0.0379
20 C16 4.8846 0.5289 -0.2559 C.ar 1 UNK -0.0611
21 H -2.5586 -0.0960 -1.1974 H 1 UNK 0.2041
22 H1 0.6951 -0.7594 1.4621 H 1 UNK 0.1550
23 H2 -1.4590 -0.5406 1.4384 H 1 UNK 0.0950
24 H3 -0.8223 -2.7384 0.6399 H 1 UNK 0.0325
25 H4 -1.5643 -2.3957 -0.9226 H 1 UNK 0.0325
26 H5 -4.6772 0.1037 -0.1320 H 1 UNK 0.0815
27 H6 -3.8876 -0.3037 1.3943 H 1 UNK 0.0815
28 H7 -2.9733 -2.6937 1.7053 H 1 UNK 0.0269
29 H8 -3.0589 -3.7763 0.3317 H 1 UNK 0.0269
30 H9 -4.1294 -2.0904 -1.0013 H 1 UNK 0.0317
31 H10 -5.0027 -2.2451 0.5170 H 1 UNK 0.0317
32 H11 -1.5389 1.8368 -0.2604 H 1 UNK 0.0814
33 H12 -2.5645 1.6374 1.1477 H 1 UNK 0.0814
34 H13 -4.5467 1.8966 -0.2445 H 1 UNK 0.0314
35 H14 -3.5184 2.0785 -1.6625 H 1 UNK 0.0314
36 H15 -3.5806 3.9302 0.6977 H 1 UNK 0.0232
37 H16 -4.2849 4.2494 -0.8691 H 1 UNK 0.0232
38 H17 -2.5520 4.0981 -0.7047 H 1 UNK 0.0232
39 H18 5.0241 -1.4665 -0.9256 H 1 UNK 0.0621
40 H19 4.3989 2.4436 0.4848 H 1 UNK 0.0621
41 H20 1.5406 -2.5162 -0.2874 H 1 UNK 0.0278
42 H21 3.1400 -3.1513 0.0152 H 1 UNK 0.0278
43 H22 2.6921 -2.6432 -1.5955 H 1 UNK 0.0278
44 H23 0.8423 1.8484 1.2860 H 1 UNK 0.0278
45 H24 1.7771 3.0760 0.4661 H 1 UNK 0.0278
46 H25 2.2251 2.5669 2.0764 H 1 UNK 0.0278
47 H26 5.8702 0.7592 -0.4574 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 10 2
2 2 4 1
3 2 6 1
4 2 9 1
5 3 10 am
6 3 13 1
7 4 5 1
8 4 10 1
9 5 7 1
10 6 8 1
11 7 8 1
12 9 11 1
13 11 12 1
14 13 14 ar
15 13 15 ar
16 14 16 ar
17 14 18 1
18 15 17 ar
19 15 19 1
20 16 20 ar
21 17 20 ar
22 2 21 1
23 3 22 1
24 4 23 1
25 5 24 1
26 5 25 1
27 6 26 1
28 6 27 1
29 7 28 1
30 7 29 1
31 8 30 1
32 8 31 1
33 9 32 1
34 9 33 1
35 11 34 1
36 11 35 1
37 12 36 1
38 12 37 1
39 12 38 1
40 16 39 1
41 17 40 1
42 18 41 1
43 18 42 1
44 18 43 1
45 19 44 1
46 19 45 1
47 19 46 1
48 20 47 1
@<TRIPOS>MOLECULE
FDBD00184
50 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.0084 0.0139 1.4094 O.2 1 UNK -0.2693
2 N -2.3135 0.5416 0.1259 N.4 1 UNK 0.2439
3 N1 1.2097 0.4589 -0.5539 N.am 1 UNK -0.2804
4 C -1.0687 1.1382 -0.3928 C.3 1 UNK 0.0570
5 C1 -0.9730 2.6364 -0.0733 C.3 1 UNK -0.0008
6 C2 -3.4961 1.2544 -0.3898 C.3 1 UNK -0.0312
7 C3 -2.1942 3.3965 -0.5710 C.3 1 UNK -0.0427
8 C4 -3.4640 2.7426 -0.0454 C.3 1 UNK -0.0123
9 C5 -2.4267 -0.8810 -0.2200 C.3 1 UNK -0.0312
10 C6 0.0944 0.4673 0.2742 C.2 1 UNK 0.2655
11 C7 -3.7059 -1.4707 0.3714 C.3 1 UNK -0.0127
12 C8 -3.8545 -2.9478 0.0046 C.3 1 UNK -0.0511
13 C9 2.4866 -0.0823 -0.2732 C.ar 1 UNK 0.0394
14 C10 -5.1073 -3.5514 0.6191 C.3 1 UNK -0.0651
15 C11 3.4503 0.7182 0.3220 C.ar 1 UNK -0.0290
16 C12 2.7533 -1.4039 -0.5985 C.ar 1 UNK -0.0290
17 C13 4.7093 0.1851 0.5982 C.ar 1 UNK -0.0571
18 C14 4.0123 -1.9372 -0.3223 C.ar 1 UNK -0.0571
19 C15 3.1796 2.1440 0.6791 C.3 1 UNK -0.0379
20 C16 1.7266 -2.2802 -1.2398 C.3 1 UNK -0.0379
21 C17 4.9903 -1.1427 0.2761 C.ar 1 UNK -0.0611
22 H -2.2753 0.6290 1.1414 H 1 UNK 0.2041
23 H1 1.0989 0.8778 -1.4379 H 1 UNK 0.1550
24 H2 -1.0623 1.0071 -1.4547 H 1 UNK 0.0950
25 H3 -0.0996 3.0365 -0.5445 H 1 UNK 0.0325
26 H4 -0.9203 2.7484 0.9895 H 1 UNK 0.0325
27 H5 -4.3751 0.8198 0.0384 H 1 UNK 0.0815
28 H6 -3.4981 1.1623 -1.4558 H 1 UNK 0.0815
29 H7 -2.2067 3.3855 -1.6409 H 1 UNK 0.0269
30 H8 -2.1473 4.4059 -0.2190 H 1 UNK 0.0269
31 H9 -3.5021 2.8567 1.0178 H 1 UNK 0.0317
32 H10 -4.3066 3.2169 -0.5036 H 1 UNK 0.0317
33 H11 -1.5815 -1.4077 0.1714 H 1 UNK 0.0815
34 H12 -2.4586 -0.9786 -1.2851 H 1 UNK 0.0815
35 H13 -4.5476 -0.9303 -0.0086 H 1 UNK 0.0317
36 H14 -3.6555 -1.3895 1.4371 H 1 UNK 0.0317
37 H15 -2.9995 -3.4825 0.3623 H 1 UNK 0.0264
38 H16 -3.9331 -3.0230 -1.0599 H 1 UNK 0.0264
39 H17 -5.0486 -3.4860 1.6855 H 1 UNK 0.0230
40 H18 -5.1880 -4.5781 0.3286 H 1 UNK 0.0230
41 H19 -5.9671 -3.0150 0.2757 H 1 UNK 0.0230
42 H20 5.4328 0.7730 1.0408 H 1 UNK 0.0621
43 H21 4.2202 -2.9195 -0.5607 H 1 UNK 0.0621
44 H22 2.1767 2.3963 0.4043 H 1 UNK 0.0278
45 H23 3.8633 2.7789 0.1553 H 1 UNK 0.0278
46 H24 3.3049 2.2776 1.7333 H 1 UNK 0.0278
47 H25 0.8232 -1.7250 -1.3832 H 1 UNK 0.0278
48 H26 1.5316 -3.1219 -0.6086 H 1 UNK 0.0278
49 H27 2.0899 -2.6211 -2.1867 H 1 UNK 0.0278
50 H28 5.9217 -1.5373 0.4805 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 10 2
2 2 4 1
3 2 6 1
4 2 9 1
5 3 10 am
6 3 13 1
7 4 5 1
8 4 10 1
9 5 7 1
10 6 8 1
11 7 8 1
12 9 11 1
13 11 12 1
14 12 14 1
15 13 15 ar
16 13 16 ar
17 15 17 ar
18 15 19 1
19 16 18 ar
20 16 20 1
21 17 21 ar
22 18 21 ar
23 2 22 1
24 3 23 1
25 4 24 1
26 5 25 1
27 5 26 1
28 6 27 1
29 6 28 1
30 7 29 1
31 7 30 1
32 8 31 1
33 8 32 1
34 9 33 1
35 9 34 1
36 11 35 1
37 11 36 1
38 12 37 1
39 12 38 1
40 14 39 1
41 14 40 1
42 14 41 1
43 17 42 1
44 18 43 1
45 19 44 1
46 19 45 1
47 19 46 1
48 20 47 1
49 20 48 1
50 20 49 1
51 21 50 1
@<TRIPOS>MOLECULE
FDBD00185
53 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -0.2158 1.1103 -0.2362 N.4 1 UNK 0.2379
2 N1 -2.9416 0.2846 -0.0188 N.pl3 1 UNK -0.3196
3 N2 4.2253 -0.1384 0.2326 N.ar 1 UNK -0.1649
4 N3 4.3343 2.0083 -0.1166 N.ar 1 UNK -0.2209
5 N4 5.5829 1.4646 -0.3612 N.ar 1 UNK -0.1080
6 C -0.5989 0.0518 0.7060 C.3 1 UNK -0.0157
7 C1 -1.0708 1.0512 -1.4282 C.3 1 UNK -0.0157
8 C2 1.1926 0.9810 -0.6082 C.3 1 UNK -0.0204
9 C3 -2.0563 0.2088 1.1473 C.3 1 UNK 0.0525
10 C4 -2.5433 1.2426 -1.0578 C.3 1 UNK 0.0525
11 C5 2.1001 1.1352 0.6139 C.3 1 UNK 0.0916
12 C6 3.7599 -1.4561 0.6024 C.3 1 UNK 0.1540
13 C7 3.5339 1.0276 0.2404 C.ar 1 UNK 0.2808
14 C8 4.7195 -2.5541 0.1391 C.3 1 UNK 0.0076
15 C9 6.1740 -2.1674 0.4260 C.3 1 UNK -0.0361
16 C10 6.5535 -0.8705 -0.2972 C.3 1 UNK 0.0539
17 C11 5.5032 0.1683 -0.1434 C.ar 1 UNK 0.2978
18 C12 -4.3040 -0.0013 0.1244 C.ar 1 UNK 0.0330
19 C13 -4.9241 -1.0468 -0.5911 C.ar 1 UNK -0.0294
20 C14 -5.1020 0.7615 1.0013 C.ar 1 UNK -0.0404
21 C15 -6.2836 -1.3173 -0.4357 C.ar 1 UNK -0.0571
22 C16 -4.1250 -1.8865 -1.5340 C.3 1 UNK -0.0380
23 C17 -6.4615 0.4908 1.1568 C.ar 1 UNK -0.0600
24 C18 -7.0523 -0.5484 0.4382 C.ar 1 UNK -0.0614
25 H -0.3433 2.0156 0.2160 H 1 UNK 0.2035
26 H1 4.0891 2.9585 -0.1956 H 1 UNK 0.1946
27 H2 0.0346 0.1039 1.5668 H 1 UNK 0.0830
28 H3 -0.4915 -0.8939 0.2172 H 1 UNK 0.0830
29 H4 -0.9495 0.0979 -1.8987 H 1 UNK 0.0830
30 H5 -0.7820 1.8376 -2.0938 H 1 UNK 0.0830
31 H6 1.4366 1.7391 -1.3228 H 1 UNK 0.0820
32 H7 1.3464 0.0079 -1.0258 H 1 UNK 0.0820
33 H8 -2.3351 -0.6325 1.7467 H 1 UNK 0.0516
34 H9 -2.1509 1.1125 1.7124 H 1 UNK 0.0516
35 H10 -2.6880 2.2380 -0.6929 H 1 UNK 0.0516
36 H11 -3.1431 1.0777 -1.9284 H 1 UNK 0.0516
37 H12 1.8658 0.3670 1.3209 H 1 UNK 0.0442
38 H13 1.9338 2.1037 1.0372 H 1 UNK 0.0442
39 H14 2.8025 -1.6226 0.1546 H 1 UNK 0.1032
40 H15 3.7005 -1.4980 1.6699 H 1 UNK 0.1032
41 H16 4.5981 -2.7040 -0.9134 H 1 UNK 0.0327
42 H17 4.4934 -3.4530 0.6737 H 1 UNK 0.0327
43 H18 6.8172 -2.9547 0.0922 H 1 UNK 0.0273
44 H19 6.2831 -2.0134 1.4792 H 1 UNK 0.0273
45 H20 6.6857 -1.0793 -1.3383 H 1 UNK 0.0390
46 H21 7.4585 -0.4983 0.1356 H 1 UNK 0.0390
47 H22 -4.6734 1.5326 1.5368 H 1 UNK 0.0636
48 H23 -6.7208 -2.0863 -0.9673 H 1 UNK 0.0621
49 H24 -3.1089 -1.5512 -1.5367 H 1 UNK 0.0278
50 H25 -4.5315 -1.8007 -2.5201 H 1 UNK 0.0278
51 H26 -4.1624 -2.9089 -1.2205 H 1 UNK 0.0278
52 H27 -7.0302 1.0594 1.8035 H 1 UNK 0.0618
53 H28 -8.0582 -0.7485 0.5530 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 1
2 1 7 1
3 1 8 1
4 2 9 1
5 2 10 1
6 2 18 1
7 3 12 1
8 3 13 ar
9 3 17 ar
10 4 5 ar
11 4 13 ar
12 5 17 ar
13 6 9 1
14 7 10 1
15 8 11 1
16 11 13 1
17 12 14 1
18 14 15 1
19 15 16 1
20 16 17 1
21 18 19 ar
22 18 20 ar
23 19 21 ar
24 19 22 1
25 20 23 ar
26 21 24 ar
27 23 24 ar
28 1 25 1
29 4 26 1
30 6 27 1
31 6 28 1
32 7 29 1
33 7 30 1
34 8 31 1
35 8 32 1
36 9 33 1
37 9 34 1
38 10 35 1
39 10 36 1
40 11 37 1
41 11 38 1
42 12 39 1
43 12 40 1
44 14 41 1
45 14 42 1
46 15 43 1
47 15 44 1
48 16 45 1
49 16 46 1
50 20 47 1
51 21 48 1
52 22 49 1
53 22 50 1
54 22 51 1
55 23 52 1
56 24 53 1
@<TRIPOS>MOLECULE
FDBD00186
35 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.0298 1.5832 1.0057 O.3 1 UNK -0.3947
2 O1 4.4367 -1.4351 -1.7837 O.3 1 UNK -0.3947
3 O2 -4.5678 -1.0452 -0.4437 O.2 1 UNK -0.2650
4 N -0.2100 -0.8482 0.6788 N.ar 1 UNK -0.1244
5 N1 -1.2712 1.2598 0.1065 N.ar 1 UNK -0.1177
6 N2 -1.9778 -2.1762 0.3969 N.ar 1 UNK -0.2933
7 N3 -3.5917 1.0567 -0.4774 N.ar 1 UNK -0.2536
8 N4 -2.4863 3.1384 -0.4736 N.pl3 1 UNK -0.2897
9 C 3.5754 -0.1212 0.0756 C.3 1 UNK 0.0111
10 C1 2.0959 -0.4598 -0.2284 C.3 1 UNK 0.0142
11 C2 1.1579 -0.4454 0.9847 C.3 1 UNK 0.1587
12 C3 3.6688 1.2593 0.7491 C.3 1 UNK 0.0493
13 C4 4.4660 -0.1519 -1.1745 C.3 1 UNK 0.0493
14 C5 -1.2301 -0.0608 0.3010 C.ar 1 UNK 0.4801
15 C6 -2.3093 -0.8778 0.1297 C.ar 1 UNK 0.2529
16 C7 -0.6981 -2.1244 0.7266 C.ar 1 UNK 0.2513
17 C8 -3.5861 -0.3302 -0.2831 C.ar 1 UNK 0.2913
18 C9 -2.5021 1.7789 -0.2902 C.ar 1 UNK 0.3555
19 H 5.0805 2.4540 1.4299 H 1 UNK 0.2094
20 H1 5.0048 -1.4328 -2.5700 H 1 UNK 0.2094
21 H2 -0.4803 1.8316 0.2355 H 1 UNK 0.4627
22 H3 -2.5592 -2.9695 0.3538 H 1 UNK 0.1714
23 H4 -4.4236 1.5016 -0.7588 H 1 UNK 0.1760
24 H5 -1.6557 3.6455 -0.3249 H 1 UNK 0.1493
25 H6 -3.3056 3.6068 -0.7539 H 1 UNK 0.1493
26 H7 3.9386 -0.8804 0.7364 H 1 UNK 0.0347
27 H8 2.0627 -1.4382 -0.6604 H 1 UNK 0.0331
28 H9 1.7446 0.3100 -0.8833 H 1 UNK 0.0331
29 H10 1.5496 -1.1153 1.7214 H 1 UNK 0.1033
30 H11 1.1137 0.5660 1.3312 H 1 UNK 0.1033
31 H12 3.2442 1.9986 0.1026 H 1 UNK 0.0560
32 H13 3.1323 1.2361 1.6746 H 1 UNK 0.0560
33 H14 4.1135 0.5767 -1.8743 H 1 UNK 0.0560
34 H15 5.4723 0.0669 -0.8840 H 1 UNK 0.0560
35 H16 -0.1352 -2.9487 0.9886 H 1 UNK 0.1600
@<TRIPOS>BOND
1 1 12 1
2 2 13 1
3 3 17 2
4 4 11 1
5 4 14 ar
6 4 16 ar
7 5 14 ar
8 5 18 ar
9 6 15 ar
10 6 16 ar
11 7 17 ar
12 7 18 ar
13 8 18 1
14 9 10 1
15 9 12 1
16 9 13 1
17 10 11 1
18 14 15 ar
19 15 17 ar
20 1 19 1
21 2 20 1
22 5 21 1
23 6 22 1
24 7 23 1
25 8 24 1
26 8 25 1
27 9 26 1
28 10 27 1
29 10 28 1
30 11 29 1
31 11 30 1
32 12 31 1
33 12 32 1
34 13 33 1
35 13 34 1
36 16 35 1
@<TRIPOS>MOLECULE
FDBD00187
32 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P -3.1873 1.3724 -0.4069 P.3 1 UNK 0.1339
2 O -1.7499 -0.6774 0.0611 O.3 1 UNK -0.3632
3 O1 -3.4595 1.5438 1.1770 O.3 1 UNK -0.3560
4 O2 -4.6391 1.6409 -1.0646 O.3 1 UNK -0.3560
5 O3 -2.0748 2.2129 -0.9590 O.2 1 UNK -0.4584
6 N 1.0220 -1.5863 0.1039 N.ar 1 UNK -0.1617
7 N1 2.7443 -1.1397 -1.2085 N.ar 1 UNK -0.2990
8 N2 0.9269 0.4501 1.4180 N.ar 1 UNK -0.1731
9 N3 2.6830 2.0034 0.7402 N.ar 1 UNK -0.2186
10 N4 4.2440 1.4973 -1.0017 N.pl3 1 UNK -0.3412
11 C -1.4221 -2.0565 -0.0336 C.3 1 UNK 0.1156
12 C1 -0.0967 -2.3287 0.6838 C.3 1 UNK 0.1797
13 C2 1.4357 -0.3496 0.4687 C.ar 1 UNK 0.3348
14 C3 -2.5580 -2.8388 0.6107 C.3 1 UNK -0.0327
15 C4 2.5130 -0.0848 -0.3617 C.ar 1 UNK 0.1768
16 C5 1.8244 -2.0292 -0.8986 C.ar 1 UNK 0.2477
17 C6 -2.9686 -0.3832 -0.6082 C.3 1 UNK 0.1014
18 C7 3.1438 1.1448 -0.2009 C.ar 1 UNK 0.1499
19 C8 1.6189 1.6086 1.4803 C.ar 1 UNK 0.1247
20 H 3.4444 -1.2148 -1.8966 H 1 UNK 0.1712
21 H1 4.6826 2.3702 -0.8790 H 1 UNK 0.1438
22 H2 4.5760 0.8713 -1.6852 H 1 UNK 0.1438
23 H3 -1.3033 -2.3538 -1.0546 H 1 UNK 0.0657
24 H4 -0.1991 -2.0464 1.7108 H 1 UNK 0.1058
25 H5 0.1189 -3.3716 0.5796 H 1 UNK 0.1058
26 H6 -2.6677 -2.5337 1.6304 H 1 UNK 0.0257
27 H7 -2.3367 -3.8850 0.5733 H 1 UNK 0.0257
28 H8 -3.4680 -2.6476 0.0813 H 1 UNK 0.0257
29 H9 1.7254 -2.9473 -1.3593 H 1 UNK 0.1599
30 H10 -2.8999 -0.6378 -1.6452 H 1 UNK 0.0639
31 H11 -3.7915 -0.9404 -0.2115 H 1 UNK 0.0639
32 H12 1.2926 2.2851 2.1880 H 1 UNK 0.1050
@<TRIPOS>BOND
1 1 3 1
2 1 4 1
3 1 5 2
4 1 17 1
5 2 11 1
6 2 17 1
7 6 12 1
8 6 13 ar
9 6 16 ar
10 7 15 ar
11 7 16 ar
12 8 13 ar
13 8 19 ar
14 9 18 ar
15 9 19 ar
16 10 18 1
17 11 12 1
18 11 14 1
19 13 15 ar
20 15 18 ar
21 7 20 1
22 10 21 1
23 10 22 1
24 11 23 1
25 12 24 1
26 12 25 1
27 14 26 1
28 14 27 1
29 14 28 1
30 16 29 1
31 17 30 1
32 17 31 1
33 19 32 1
@<TRIPOS>MOLECULE
FDBD00188
46 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.3995 -1.2986 2.7486 Cl 1 UNK -0.0828
2 S -1.3227 0.8798 -1.6011 S.3 1 UNK -0.1275
3 F 1.7465 -1.4785 -2.3245 F 1 UNK -0.2048
4 O -1.7511 0.3290 2.7492 O.2 1 UNK -0.2734
5 O1 -5.3699 -1.0317 -0.0297 O.co2 1 UNK -0.5478
6 O2 -5.1745 0.9172 1.1363 O.co2 1 UNK -0.5478
7 O3 1.4980 2.8665 -0.5440 O.2 1 UNK -0.2700
8 O4 4.9816 0.4941 -0.4023 O.2 1 UNK -0.3586
9 N -2.5674 1.0796 0.6658 N.am 1 UNK -0.2761
10 N1 0.6071 1.1921 0.7664 N.am 1 UNK -0.2976
11 N2 4.3139 -0.7181 -0.2768 N.ar 1 UNK -0.0771
12 C -1.6820 1.9239 -0.1417 C.3 1 UNK 0.1003
13 C1 -2.9986 0.0752 -1.4863 C.3 1 UNK 0.0366
14 C2 -3.2481 -0.0321 0.0335 C.3 1 UNK 0.0807
15 C3 -0.6759 1.8640 1.0158 C.3 1 UNK 0.1279
16 C4 -1.7179 0.9799 1.7296 C.2 1 UNK 0.2401
17 C5 -4.0012 0.9638 -2.2351 C.3 1 UNK -0.0486
18 C6 -2.9328 -1.3064 -2.1398 C.3 1 UNK -0.0486
19 C7 -4.6823 0.0323 0.4521 C.2 1 UNK 0.0635
20 C8 1.6198 1.7621 -0.0149 C.2 1 UNK 0.2502
21 C9 2.8570 0.9810 -0.1469 C.ar 1 UNK 0.1061
22 C10 3.0279 -0.3901 -0.1233 C.ar 1 UNK 0.1298
23 C11 4.0849 1.5101 -0.3213 C.ar 1 UNK 0.1469
24 C12 2.0310 -1.4162 0.0376 C.ar 1 UNK 0.0578
25 C13 4.6309 2.8694 -0.4363 C.3 1 UNK -0.0029
26 C14 1.6737 -1.8980 1.2972 C.ar 1 UNK 0.0530
27 C15 1.4167 -1.9292 -1.1049 C.ar 1 UNK 0.1341
28 C16 0.7023 -2.8924 1.4138 C.ar 1 UNK -0.0426
29 C17 0.4455 -2.9237 -0.9881 C.ar 1 UNK -0.0257
30 C18 0.0884 -3.4053 0.2712 C.ar 1 UNK -0.0576
31 H 0.7609 0.3051 1.1649 H 1 UNK 0.1499
32 H1 -1.8840 2.8899 -0.5553 H 1 UNK 0.0640
33 H2 -2.8891 -0.9963 0.3272 H 1 UNK 0.0576
34 H3 -0.2623 2.7589 1.4317 H 1 UNK 0.0622
35 H4 -4.0401 1.9271 -1.7709 H 1 UNK 0.0244
36 H5 -4.9710 0.5129 -2.2027 H 1 UNK 0.0244
37 H6 -3.6915 1.0709 -3.2537 H 1 UNK 0.0244
38 H7 -2.2318 -1.9180 -1.6111 H 1 UNK 0.0244
39 H8 -2.6205 -1.2048 -3.1582 H 1 UNK 0.0244
40 H9 -3.9000 -1.7628 -2.1072 H 1 UNK 0.0244
41 H10 5.6913 2.8177 -0.5700 H 1 UNK 0.0309
42 H11 4.4101 3.4190 0.4548 H 1 UNK 0.0309
43 H12 4.1889 3.3613 -1.2775 H 1 UNK 0.0309
44 H13 0.4379 -3.2486 2.3456 H 1 UNK 0.0632
45 H14 -0.0088 -3.3031 -1.8335 H 1 UNK 0.0646
46 H15 -0.6300 -4.1411 0.3576 H 1 UNK 0.0619
@<TRIPOS>BOND
1 1 26 1
2 2 12 1
3 2 13 1
4 3 27 1
5 4 16 2
6 5 19 ar
7 6 19 ar
8 7 20 2
9 8 11 ar
10 8 23 ar
11 9 12 1
12 9 14 1
13 9 16 am
14 10 15 1
15 10 20 am
16 11 22 ar
17 12 15 1
18 13 14 1
19 13 17 1
20 13 18 1
21 14 19 1
22 15 16 1
23 20 21 1
24 21 22 ar
25 21 23 ar
26 22 24 1
27 23 25 1
28 24 26 ar
29 24 27 ar
30 26 28 ar
31 27 29 ar
32 28 30 ar
33 29 30 ar
34 10 31 1
35 12 32 1
36 14 33 1
37 15 34 1
38 17 35 1
39 17 36 1
40 17 37 1
41 18 38 1
42 18 39 1
43 18 40 1
44 25 41 1
45 25 42 1
46 25 43 1
47 28 44 1
48 29 45 1
49 30 46 1
@<TRIPOS>MOLECULE
FDBD00189
26 26 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -0.9364 0.3758 0.7442 C.3 1 UNK -0.0447
2 C1 -0.9330 -1.0486 0.1549 C.3 1 UNK -0.0448
3 C2 1.2219 -0.5479 -1.0560 C.3 1 UNK -0.0448
4 C3 1.2230 0.8779 -0.4701 C.3 1 UNK -0.0447
5 C4 -0.2273 1.3422 -0.2263 C.3 1 UNK -0.0014
6 C5 0.5193 -1.5116 -0.0790 C.3 1 UNK -0.0009
7 O 0.3455 2.9389 1.4377 O.co2 1 UNK -0.5495
8 C6 -0.2347 2.7341 0.3373 C.2 1 UNK 0.0448
9 O1 -0.8234 3.6309 -0.3232 O.co2 1 UNK -0.5495
10 C7 0.5216 -2.9326 -0.6726 C.3 1 UNK -0.0325
11 N 0.0222 -3.8883 0.3266 N.4 1 UNK 0.2187
12 H -0.4224 0.3736 1.6826 H 1 UNK 0.0272
13 H1 -1.9468 0.6969 0.8884 H 1 UNK 0.0272
14 H2 -1.4608 -1.0496 -0.7759 H 1 UNK 0.0270
15 H3 -1.4115 -1.7165 0.8403 H 1 UNK 0.0270
16 H4 2.2307 -0.8700 -1.2093 H 1 UNK 0.0270
17 H5 0.6989 -0.5466 -1.9895 H 1 UNK 0.0270
18 H6 1.6987 1.5447 -1.1585 H 1 UNK 0.0272
19 H7 1.7555 0.8786 0.4580 H 1 UNK 0.0272
20 H8 -0.7515 1.3431 -1.1591 H 1 UNK 0.0360
21 H9 1.0411 -1.5144 0.8552 H 1 UNK 0.0352
22 H10 1.5193 -3.1995 -0.9524 H 1 UNK 0.0816
23 H11 -0.1123 -2.9575 -1.5343 H 1 UNK 0.0816
24 H12 0.6250 -3.8664 1.1491 H 1 UNK 0.1994
25 H13 0.0235 -4.8276 -0.0709 H 1 UNK 0.1994
26 H14 -0.9285 -3.6340 0.5949 H 1 UNK 0.1994
@<TRIPOS>BOND
1 1 2 1
2 2 6 1
3 4 3 1
4 5 1 1
5 5 4 1
6 5 8 1
7 6 3 1
8 6 10 1
9 8 7 ar
10 8 9 ar
11 10 11 1
12 1 12 1
13 1 13 1
14 2 14 1
15 2 15 1
16 3 16 1
17 3 17 1
18 4 18 1
19 4 19 1
20 5 20 1
21 6 21 1
22 10 22 1
23 10 23 1
24 11 24 1
25 11 25 1
26 11 26 1
@<TRIPOS>MOLECULE
FDBD00190
57 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.7875 0.4253 2.0136 S.3 1 UNK -0.1184
2 O 6.5164 1.9121 -0.6682 O.2 1 UNK -0.2748
3 O1 6.7291 -1.1486 -2.6241 O.3 1 UNK -0.3912
4 O2 3.4423 2.8146 -1.3990 O.co2 1 UNK -0.5433
5 O3 2.8030 3.1755 0.7670 O.co2 1 UNK -0.5433
6 O4 -2.4732 0.9804 1.1144 O.2 1 UNK -0.2693
7 O5 -9.6239 0.0052 -1.3628 O.co2 1 UNK -0.5446
8 O6 -8.6346 -2.0371 -1.2341 O.co2 1 UNK -0.5446
9 N 4.6220 0.5074 -0.6671 N.am 1 UNK -0.2642
10 N1 -0.9975 -1.4519 -0.1270 N.4 1 UNK 0.2366
11 N2 -3.9362 -0.7403 0.4542 N.am 1 UNK -0.2809
12 C 4.8013 -0.9219 -0.3398 C.3 1 UNK 0.0517
13 C1 6.3316 -0.6130 -0.3201 C.3 1 UNK 0.0811
14 C2 3.8527 -1.1508 0.8559 C.3 1 UNK 0.0089
15 C3 5.9377 0.8505 -0.6139 C.2 1 UNK 0.2275
16 C4 3.0989 0.1655 0.9345 C.2 1 UNK 0.0136
17 C5 3.6110 1.0516 0.0695 C.2 1 UNK 0.0687
18 C6 7.2943 -1.2122 -1.3139 C.3 1 UNK 0.0653
19 C7 4.5543 -1.5483 2.1441 C.3 1 UNK -0.0561
20 C8 0.6385 -0.8487 1.4310 C.3 1 UNK 0.0551
21 C9 7.6030 -2.6677 -0.9783 C.3 1 UNK -0.0382
22 C10 -0.6856 -0.8571 2.1886 C.3 1 UNK 0.0160
23 C11 0.2205 -0.6357 -0.0122 C.3 1 UNK -0.0203
24 C12 3.2367 2.4500 -0.1141 C.2 1 UNK 0.0867
25 C13 -1.7188 -1.2679 1.1408 C.3 1 UNK 0.0565
26 C14 -2.7394 -0.1989 0.9062 C.2 1 UNK 0.2654
27 C15 -5.1255 -0.0470 0.1263 C.ar 1 UNK 0.0342
28 C16 -6.2289 -0.7616 -0.3096 C.ar 1 UNK -0.0316
29 C17 -5.1610 1.3321 0.2493 C.ar 1 UNK -0.0404
30 C18 -7.4011 -0.0775 -0.6319 C.ar 1 UNK -0.0009
31 C19 -6.3330 2.0161 -0.0731 C.ar 1 UNK -0.0594
32 C20 -7.4532 1.3113 -0.5137 C.ar 1 UNK -0.0528
33 C21 -8.5689 -0.8115 -1.0926 C.2 1 UNK 0.0717
34 H 6.5296 -0.2256 -2.8457 H 1 UNK 0.2098
35 H1 -0.7565 -2.4341 -0.2601 H 1 UNK 0.2022
36 H2 -1.5646 -1.1725 -0.9274 H 1 UNK 0.2022
37 H3 -3.9597 -1.7190 0.3500 H 1 UNK 0.1550
38 H4 4.5816 -1.8370 -0.8489 H 1 UNK 0.0519
39 H5 6.9089 -0.9542 0.5137 H 1 UNK 0.0438
40 H6 3.2055 -1.9915 0.7168 H 1 UNK 0.0370
41 H7 8.2047 -0.6515 -1.2721 H 1 UNK 0.0598
42 H8 5.2526 -0.7859 2.4198 H 1 UNK 0.0236
43 H9 5.0743 -2.4718 1.9967 H 1 UNK 0.0236
44 H10 3.8300 -1.6671 2.9227 H 1 UNK 0.0236
45 H11 1.1891 -1.7548 1.5746 H 1 UNK 0.0470
46 H12 6.7007 -3.2416 -1.0162 H 1 UNK 0.0255
47 H13 8.0218 -2.7260 0.0046 H 1 UNK 0.0255
48 H14 8.3031 -3.0566 -1.6879 H 1 UNK 0.0255
49 H15 -0.9060 0.1152 2.5771 H 1 UNK 0.0338
50 H16 -0.6710 -1.5191 3.0291 H 1 UNK 0.0338
51 H17 0.0117 0.3961 -0.2039 H 1 UNK 0.0825
52 H18 0.9791 -0.9084 -0.7158 H 1 UNK 0.0825
53 H19 -2.2175 -2.1504 1.4836 H 1 UNK 0.0950
54 H20 -6.1844 -1.7891 -0.3950 H 1 UNK 0.0642
55 H21 -4.3291 1.8481 0.5760 H 1 UNK 0.0636
56 H22 -6.3714 3.0437 0.0143 H 1 UNK 0.0618
57 H23 -8.3204 1.8174 -0.7522 H 1 UNK 0.0624
@<TRIPOS>BOND
1 1 16 1
2 1 20 1
3 2 15 2
4 3 18 1
5 4 24 ar
6 5 24 ar
7 6 26 2
8 7 33 ar
9 8 33 ar
10 9 12 1
11 9 15 am
12 9 17 1
13 10 23 1
14 10 25 1
15 11 26 am
16 11 27 1
17 12 13 1
18 12 14 1
19 13 15 1
20 13 18 1
21 14 16 1
22 14 19 1
23 16 17 2
24 17 24 1
25 18 21 1
26 20 22 1
27 20 23 1
28 22 25 1
29 25 26 1
30 27 28 ar
31 27 29 ar
32 28 30 ar
33 29 31 ar
34 30 32 ar
35 30 33 1
36 31 32 ar
37 3 34 1
38 10 35 1
39 10 36 1
40 11 37 1
41 12 38 1
42 13 39 1
43 14 40 1
44 18 41 1
45 19 42 1
46 19 43 1
47 19 44 1
48 20 45 1
49 21 46 1
50 21 47 1
51 21 48 1
52 22 49 1
53 22 50 1
54 23 51 1
55 23 52 1
56 25 53 1
57 28 54 1
58 29 55 1
59 31 56 1
60 32 57 1
@<TRIPOS>MOLECULE
FDBD00191
53 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.4153 0.5444 0.1100 O.3 1 UNK -0.3760
2 C 1.9573 0.2701 0.2396 C.3 1 UNK 0.0173
3 C1 1.0957 -1.0080 0.0885 C.3 1 UNK -0.0280
4 C2 -0.3294 -0.8490 0.6501 C.3 1 UNK -0.0302
5 C3 -1.0384 0.3204 -0.1163 C.3 1 UNK -0.0105
6 C4 3.3142 -0.2373 -0.3329 C.3 1 UNK 0.1322
7 C5 1.9964 -2.1097 0.6389 C.3 1 UNK -0.0458
8 C6 1.2549 1.4182 -0.5177 C.3 1 UNK -0.0222
9 C7 3.4258 -1.6693 0.2553 C.3 1 UNK -0.0118
10 C8 -2.5533 0.4575 0.2548 C.3 1 UNK -0.0131
11 C9 -1.1182 -2.1578 0.5264 C.3 1 UNK -0.0457
12 C10 -0.1661 1.5826 0.0115 C.2 1 UNK -0.0720
13 C11 2.1561 0.7097 1.7236 C.3 1 UNK -0.0461
14 C12 -2.5322 -1.9877 1.0603 C.3 1 UNK -0.0312
15 C13 -3.2538 -0.8957 0.3215 C.2 1 UNK -0.0698
16 C14 -3.2688 1.4028 -0.7474 C.3 1 UNK -0.0457
17 C15 2.9752 1.9702 1.7871 C.3 1 UNK -0.0646
18 C16 3.3515 -0.2951 -1.8073 C.1 1 UNK -0.0704
19 C17 -4.7858 1.3356 -0.6136 C.3 1 UNK -0.0491
20 C18 -4.4640 -1.1228 -0.2206 C.2 1 UNK -0.0845
21 C19 -0.5258 2.7382 0.5936 C.2 1 UNK -0.0991
22 C20 -5.2884 -0.0744 -0.8991 C.3 1 UNK -0.0345
23 C21 3.3817 -0.3427 -3.0063 C.1 1 UNK -0.1163
24 H 4.4077 0.5940 1.0787 H 1 UNK 0.2114
25 H1 0.8257 -1.2599 -0.9158 H 1 UNK 0.0310
26 H2 -0.2832 -0.6135 1.6928 H 1 UNK 0.0310
27 H3 -1.1048 0.1114 -1.1636 H 1 UNK 0.0354
28 H4 1.7581 -3.0518 0.1911 H 1 UNK 0.0269
29 H5 1.8807 -2.2399 1.6946 H 1 UNK 0.0269
30 H6 1.2220 1.1887 -1.5623 H 1 UNK 0.0317
31 H7 1.7981 2.3280 -0.3690 H 1 UNK 0.0317
32 H8 4.0538 -1.6633 1.1216 H 1 UNK 0.0303
33 H9 3.8560 -2.3429 -0.4561 H 1 UNK 0.0303
34 H10 -2.6086 0.8847 1.2343 H 1 UNK 0.0351
35 H11 -0.6209 -2.9216 1.0870 H 1 UNK 0.0271
36 H12 -1.1718 -2.4300 -0.5070 H 1 UNK 0.0271
37 H13 2.6616 -0.0675 2.2577 H 1 UNK 0.0269
38 H14 1.1986 0.8931 2.1646 H 1 UNK 0.0269
39 H15 -2.4870 -1.7375 2.0997 H 1 UNK 0.0310
40 H16 -3.0642 -2.9056 0.9210 H 1 UNK 0.0310
41 H17 -2.9971 1.1200 -1.7430 H 1 UNK 0.0271
42 H18 -2.9625 2.4051 -0.5321 H 1 UNK 0.0271
43 H19 3.9348 1.7945 1.3476 H 1 UNK 0.0230
44 H20 3.0990 2.2640 2.8085 H 1 UNK 0.0230
45 H21 2.4742 2.7485 1.2503 H 1 UNK 0.0230
46 H22 -5.2305 2.0151 -1.3103 H 1 UNK 0.0268
47 H23 -5.0556 1.6015 0.3871 H 1 UNK 0.0268
48 H24 -4.8475 -2.0793 -0.1651 H 1 UNK 0.0572
49 H25 -1.4853 2.8575 0.9543 H 1 UNK 0.0534
50 H26 0.1573 3.5069 0.6802 H 1 UNK 0.0534
51 H27 -5.2570 -0.2430 -1.9553 H 1 UNK 0.0307
52 H28 -6.2861 -0.1480 -0.5195 H 1 UNK 0.0307
53 H29 3.4067 -0.3821 -3.9992 H 1 UNK 0.1229
@<TRIPOS>BOND
1 1 6 1
2 2 3 1
3 2 6 1
4 2 8 1
5 2 13 1
6 3 4 1
7 3 7 1
8 4 5 1
9 4 11 1
10 5 10 1
11 5 12 1
12 6 9 1
13 6 18 1
14 7 9 1
15 8 12 1
16 10 15 1
17 10 16 1
18 11 14 1
19 12 21 2
20 13 17 1
21 14 15 1
22 15 20 2
23 16 19 1
24 18 23 3
25 19 22 1
26 20 22 1
27 1 24 1
28 3 25 1
29 4 26 1
30 5 27 1
31 7 28 1
32 7 29 1
33 8 30 1
34 8 31 1
35 9 32 1
36 9 33 1
37 10 34 1
38 11 35 1
39 11 36 1
40 13 37 1
41 13 38 1
42 14 39 1
43 14 40 1
44 16 41 1
45 16 42 1
46 17 43 1
47 17 44 1
48 17 45 1
49 19 46 1
50 19 47 1
51 20 48 1
52 21 49 1
53 21 50 1
54 22 51 1
55 22 52 1
56 23 53 1
@<TRIPOS>MOLECULE
FDBD00192
43 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.1403 -1.6348 -2.0164 O.3 1 UNK -0.3531
2 O1 2.8845 1.0514 -0.1102 O.3 1 UNK -0.4498
3 O2 -3.1830 -1.9766 0.5398 O.2 1 UNK -0.2856
4 O3 -1.1450 2.7847 -0.7947 O.2 1 UNK -0.2856
5 O4 3.4997 2.4464 1.6148 O.2 1 UNK -0.2267
6 N 1.8081 -1.6752 1.6897 N.4 1 UNK 0.2439
7 N1 -0.3807 -1.6931 -0.1926 N.pl3 1 UNK -0.2880
8 N2 -3.7482 2.7597 -0.0441 N.pl3 1 UNK -0.3547
9 N3 5.0748 1.4958 0.2355 N.am 1 UNK -0.2950
10 C 1.9273 -1.7408 0.2352 C.3 1 UNK 0.0705
11 C1 0.9053 -1.1554 -0.6920 C.3 1 UNK 0.1948
12 C2 1.2531 -2.8313 1.0077 C.3 1 UNK 0.0421
13 C3 -0.2115 -2.8522 0.6742 C.3 1 UNK 0.0634
14 C4 0.6745 0.3904 -0.7317 C.3 1 UNK 0.0755
15 C5 -1.3213 -0.6944 -0.1140 C.2 1 UNK 0.0872
16 C6 -0.8074 0.4936 -0.4294 C.2 1 UNK 0.0368
17 C7 1.5205 1.2122 0.2351 C.3 1 UNK 0.1054
18 C8 -2.7235 -0.8722 0.2707 C.2 1 UNK 0.2050
19 C9 -1.6237 1.7088 -0.4499 C.2 1 UNK 0.2054
20 C10 2.2835 -1.0216 -2.5908 C.3 1 UNK 0.0393
21 C11 -3.5664 0.3694 0.3028 C.2 1 UNK 0.0224
22 C12 -3.0617 1.5763 -0.0345 C.2 1 UNK 0.0789
23 C13 -4.9904 0.1308 0.7304 C.3 1 UNK -0.0341
24 C14 3.7914 1.7281 0.6644 C.2 1 UNK 0.3977
25 H 1.1825 -0.9910 2.1150 H 1 UNK 0.2026
26 H1 2.4734 -1.5514 2.4529 H 1 UNK 0.2026
27 H2 -3.2915 3.5916 -0.3062 H 1 UNK 0.1424
28 H3 -4.6989 2.7794 0.2111 H 1 UNK 0.1424
29 H4 5.2368 0.9065 -0.5363 H 1 UNK 0.1482
30 H5 5.8331 1.9185 0.6998 H 1 UNK 0.1482
31 H6 2.7733 -1.5365 -0.3873 H 1 UNK 0.0954
32 H7 1.3520 -3.8803 1.1942 H 1 UNK 0.0925
33 H8 -0.4741 -3.7542 0.1620 H 1 UNK 0.0523
34 H9 -0.8366 -2.8179 1.5419 H 1 UNK 0.0523
35 H10 0.9752 0.8076 -1.6700 H 1 UNK 0.0431
36 H11 1.2496 2.2448 0.1632 H 1 UNK 0.0706
37 H12 1.3556 0.8801 1.2388 H 1 UNK 0.0706
38 H13 2.4324 -1.4008 -3.5802 H 1 UNK 0.0524
39 H14 3.1434 -1.2390 -1.9924 H 1 UNK 0.0524
40 H15 2.1369 0.0375 -2.6330 H 1 UNK 0.0524
41 H16 -5.1302 -0.9090 0.9406 H 1 UNK 0.0279
42 H17 -5.6533 0.4282 -0.0551 H 1 UNK 0.0279
43 H18 -5.1996 0.7037 1.6096 H 1 UNK 0.0279
@<TRIPOS>BOND
1 1 11 1
2 1 20 1
3 2 17 1
4 2 24 1
5 3 18 2
6 4 19 2
7 5 24 2
8 6 10 1
9 6 12 1
10 7 11 1
11 7 13 1
12 7 15 1
13 8 22 1
14 9 24 am
15 10 11 1
16 10 12 1
17 11 14 1
18 12 13 1
19 14 16 1
20 14 17 1
21 15 16 2
22 15 18 1
23 16 19 1
24 18 21 1
25 19 22 1
26 21 22 2
27 21 23 1
28 6 25 1
29 6 26 1
30 8 27 1
31 8 28 1
32 9 29 1
33 9 30 1
34 10 31 1
35 12 32 1
36 13 33 1
37 13 34 1
38 14 35 1
39 17 36 1
40 17 37 1
41 20 38 1
42 20 39 1
43 20 40 1
44 23 41 1
45 23 42 1
46 23 43 1
@<TRIPOS>MOLECULE
FDBD00193
32 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.6239 -1.5081 1.8054 O.2 1 UNK -0.2742
2 O1 -0.2823 0.4715 -2.3552 O.2 1 UNK -0.2742
3 O2 3.2426 1.9052 0.2092 O.2 1 UNK -0.2520
4 N 1.8710 0.2631 1.0503 N.am 1 UNK -0.2390
5 N1 1.4180 1.2525 -1.0277 N.am 1 UNK -0.2390
6 C -0.2838 -0.2036 -0.0262 C.3 1 UNK 0.1293
7 C1 -1.2601 0.7743 0.6520 C.3 1 UNK -0.0214
8 C2 -1.0471 -1.4637 -0.4595 C.3 1 UNK -0.0123
9 C3 -2.3262 1.2249 -0.3591 C.3 1 UNK -0.0519
10 C4 0.7682 -0.5771 1.0134 C.2 1 UNK 0.2360
11 C5 0.2734 0.5036 -1.2575 C.2 1 UNK 0.2360
12 C6 -1.8664 0.1157 1.8898 C.3 1 UNK -0.0610
13 C7 -3.3032 2.2455 0.2071 C.3 1 UNK -0.0650
14 C8 -0.1078 -2.4959 -0.9885 C.2 1 UNK -0.0897
15 C9 2.2376 1.2019 0.0934 C.2 1 UNK 0.3122
16 C10 0.0422 -3.7098 -0.4468 C.2 1 UNK -0.1026
17 H 2.4564 0.1863 1.8381 H 1 UNK 0.1591
18 H1 1.6774 1.8875 -1.7339 H 1 UNK 0.1591
19 H2 -0.7423 1.6517 0.9790 H 1 UNK 0.0313
20 H3 -1.7490 -1.2033 -1.2239 H 1 UNK 0.0322
21 H4 -1.5558 -1.8664 0.3913 H 1 UNK 0.0322
22 H5 -2.8791 0.3650 -0.6749 H 1 UNK 0.0266
23 H6 -1.8125 1.6960 -1.1710 H 1 UNK 0.0266
24 H7 -2.3944 -0.7689 1.6007 H 1 UNK 0.0233
25 H8 -2.5435 0.7972 2.3610 H 1 UNK 0.0233
26 H9 -1.0860 -0.1426 2.5748 H 1 UNK 0.0233
27 H10 -3.8390 1.8108 1.0250 H 1 UNK 0.0230
28 H11 -3.9937 2.5395 -0.5556 H 1 UNK 0.0230
29 H12 -2.7638 3.1036 0.5500 H 1 UNK 0.0230
30 H13 0.4577 -2.2599 -1.8188 H 1 UNK 0.0567
31 H14 -0.5091 -3.9758 0.3841 H 1 UNK 0.0532
32 H15 0.7092 -4.3803 -0.8598 H 1 UNK 0.0532
@<TRIPOS>BOND
1 1 10 2
2 2 11 2
3 3 15 2
4 4 10 am
5 4 15 am
6 5 11 am
7 5 15 am
8 6 7 1
9 6 8 1
10 6 10 1
11 6 11 1
12 7 9 1
13 7 12 1
14 8 14 1
15 9 13 1
16 14 16 2
17 4 17 1
18 5 18 1
19 7 19 1
20 8 20 1
21 8 21 1
22 9 22 1
23 9 23 1
24 12 24 1
25 12 25 1
26 12 26 1
27 13 27 1
28 13 28 1
29 13 29 1
30 14 30 1
31 16 31 1
32 16 32 1
@<TRIPOS>MOLECULE
FDBD00194
53 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 6.1672 -1.9222 -1.0330 O.co2 1 UNK -0.5446
2 O1 6.6076 0.2152 -1.6689 O.co2 1 UNK -0.5446
3 C -3.1314 -1.8872 0.3159 C.3 1 UNK -0.0095
4 C1 -4.2164 0.6104 -1.0813 C.3 1 UNK -0.0095
5 C2 -4.6109 -1.6924 -0.0837 C.3 1 UNK -0.0431
6 C3 -4.7569 -0.8175 -1.3173 C.3 1 UNK -0.0431
7 C4 -2.3563 -0.5638 0.2792 C.ar 1 UNK -0.0374
8 C5 -2.8550 0.5901 -0.3746 C.ar 1 UNK -0.0377
9 C6 -3.1403 -2.5110 1.7320 C.3 1 UNK -0.0558
10 C7 -2.4536 -2.8848 -0.6495 C.3 1 UNK -0.0558
11 C8 -4.1336 1.2814 -2.4732 C.3 1 UNK -0.0558
12 C9 -5.2123 1.4127 -0.2146 C.3 1 UNK -0.0558
13 C10 -1.0814 -0.4971 0.8849 C.ar 1 UNK -0.0498
14 C11 -2.0820 1.7723 -0.3381 C.ar 1 UNK -0.0543
15 C12 -0.3308 0.6770 0.8887 C.ar 1 UNK -0.0147
16 C13 -0.8356 1.8159 0.2836 C.ar 1 UNK -0.0425
17 C14 0.9765 0.6739 1.5319 C.2 1 UNK -0.0176
18 C15 -0.0765 3.1034 0.2793 C.3 1 UNK -0.0391
19 C16 2.2654 0.3400 0.8395 C.ar 1 UNK -0.0178
20 C17 1.0669 0.9909 2.8514 C.2 1 UNK -0.0904
21 C18 2.9708 1.3584 0.2487 C.ar 1 UNK -0.0534
22 C19 2.6792 -0.9684 0.8298 C.ar 1 UNK -0.0534
23 C20 4.1688 1.0477 -0.3948 C.ar 1 UNK -0.0523
24 C21 3.8773 -1.2792 0.1865 C.ar 1 UNK -0.0523
25 C22 4.6221 -0.2711 -0.4259 C.ar 1 UNK -0.0027
26 C23 5.8712 -0.5949 -1.0965 C.2 1 UNK 0.0717
27 H -5.1307 -1.2316 0.7301 H 1 UNK 0.0274
28 H1 -5.0214 -2.6542 -0.3102 H 1 UNK 0.0274
29 H2 -4.2133 -1.2638 -2.1236 H 1 UNK 0.0274
30 H3 -5.7991 -0.7425 -1.5479 H 1 UNK 0.0274
31 H4 -3.6066 -1.8341 2.4170 H 1 UNK 0.0238
32 H5 -2.1346 -2.6990 2.0453 H 1 UNK 0.0238
33 H6 -3.6858 -3.4313 1.7129 H 1 UNK 0.0238
34 H7 -2.4374 -2.4713 -1.6362 H 1 UNK 0.0238
35 H8 -3.0026 -3.8032 -0.6566 H 1 UNK 0.0238
36 H9 -1.4513 -3.0709 -0.3243 H 1 UNK 0.0238
37 H10 -3.4474 0.7396 -3.0901 H 1 UNK 0.0238
38 H11 -3.7944 2.2902 -2.3632 H 1 UNK 0.0238
39 H12 -5.1018 1.2783 -2.9288 H 1 UNK 0.0238
40 H13 -5.2840 0.9640 0.7541 H 1 UNK 0.0238
41 H14 -6.1750 1.4090 -0.6816 H 1 UNK 0.0238
42 H15 -4.8676 2.4209 -0.1160 H 1 UNK 0.0238
43 H16 -0.6956 -1.3409 1.3368 H 1 UNK 0.0627
44 H17 -2.4506 2.6269 -0.7841 H 1 UNK 0.0623
45 H18 -0.6429 3.8497 -0.2376 H 1 UNK 0.0278
46 H19 0.8622 2.9624 -0.2145 H 1 UNK 0.0278
47 H20 0.0946 3.4199 1.2870 H 1 UNK 0.0278
48 H21 0.2160 1.2301 3.3841 H 1 UNK 0.0541
49 H22 1.9864 0.9922 3.3200 H 1 UNK 0.0541
50 H23 2.6236 2.3297 0.2798 H 1 UNK 0.0624
51 H24 2.1181 -1.7040 1.2870 H 1 UNK 0.0624
52 H25 4.7197 1.7935 -0.8479 H 1 UNK 0.0624
53 H26 4.2127 -2.2549 0.1636 H 1 UNK 0.0624
@<TRIPOS>BOND
1 1 26 ar
2 2 26 ar
3 3 5 1
4 3 7 1
5 3 9 1
6 3 10 1
7 4 6 1
8 4 8 1
9 4 11 1
10 4 12 1
11 5 6 1
12 7 8 ar
13 7 13 ar
14 8 14 ar
15 13 15 ar
16 14 16 ar
17 15 16 ar
18 15 17 1
19 16 18 1
20 17 19 1
21 17 20 2
22 19 21 ar
23 19 22 ar
24 21 23 ar
25 22 24 ar
26 23 25 ar
27 24 25 ar
28 25 26 1
29 5 27 1
30 5 28 1
31 6 29 1
32 6 30 1
33 9 31 1
34 9 32 1
35 9 33 1
36 10 34 1
37 10 35 1
38 10 36 1
39 11 37 1
40 11 38 1
41 11 39 1
42 12 40 1
43 12 41 1
44 12 42 1
45 13 43 1
46 14 44 1
47 18 45 1
48 18 46 1
49 18 47 1
50 20 48 1
51 20 49 1
52 21 50 1
53 22 51 1
54 23 52 1
55 24 53 1
@<TRIPOS>MOLECULE
FDBD00195
63 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -6.4856 -0.2029 -1.3796 S.O2 1 UNK 0.0403
2 O -0.6542 -0.4981 3.2808 O.3 1 UNK -0.3872
3 O1 -7.9255 -0.3199 -1.5153 O.2 1 UNK -0.1555
4 O2 -5.8519 1.1003 -1.3482 O.2 1 UNK -0.1555
5 N 2.2669 2.0223 -0.2108 N.4 1 UNK 0.2350
6 N1 -5.9851 -1.1633 -0.0404 N.pl3 1 UNK -0.2209
7 C 3.1406 1.1278 -0.9609 C.3 1 UNK -0.0319
8 C1 0.8957 1.9491 -0.7186 C.3 1 UNK -0.0318
9 C2 4.3758 0.7745 -0.1325 C.3 1 UNK -0.0125
10 C3 0.1931 0.6846 -0.2233 C.3 1 UNK -0.0099
11 C4 5.3014 -0.1722 -0.9011 C.3 1 UNK -0.0483
12 C5 0.1105 0.6635 1.3058 C.3 1 UNK -0.0179
13 C6 6.5758 -0.5353 -0.1332 C.3 1 UNK -0.0529
14 C7 2.7596 3.3992 -0.2769 C.3 1 UNK -0.0348
15 C8 -0.6112 -0.5769 1.8548 C.3 1 UNK 0.0804
16 C9 7.4653 -1.5391 -0.8700 C.3 1 UNK -0.0533
17 C10 -2.0284 -0.7313 1.3539 C.ar 1 UNK -0.0190
18 C11 8.7267 -1.8554 -0.0652 C.3 1 UNK -0.0559
19 C12 1.8581 4.3429 0.5009 C.3 1 UNK -0.0245
20 C13 -2.9548 0.2918 1.5561 C.ar 1 UNK -0.0543
21 C14 -2.4109 -1.8973 0.6906 C.ar 1 UNK -0.0543
22 C15 9.6309 -2.8277 -0.8062 C.3 1 UNK -0.0653
23 C16 -4.2634 0.1489 1.0950 C.ar 1 UNK -0.0390
24 C17 -3.7194 -2.0402 0.2295 C.ar 1 UNK -0.0390
25 C18 -4.6458 -1.0170 0.4316 C.ar 1 UNK 0.0477
26 C19 -5.7643 -1.1284 -2.7167 C.3 1 UNK 0.0736
27 H 0.2466 -0.3984 3.6264 H 1 UNK 0.2102
28 H1 2.2678 1.7241 0.7646 H 1 UNK 0.2033
29 H2 -6.6058 -1.7961 0.3880 H 1 UNK 0.1733
30 H3 3.4482 1.6108 -1.8648 H 1 UNK 0.0814
31 H4 2.6059 0.2295 -1.1889 H 1 UNK 0.0814
32 H5 0.9190 1.9399 -1.7883 H 1 UNK 0.0814
33 H6 0.3549 2.8007 -0.3620 H 1 UNK 0.0814
34 H7 4.0645 0.2993 0.7742 H 1 UNK 0.0317
35 H8 4.9118 1.6757 0.0806 H 1 UNK 0.0317
36 H9 0.7406 -0.1725 -0.5557 H 1 UNK 0.0318
37 H10 -0.8014 0.6714 -0.6178 H 1 UNK 0.0318
38 H11 5.5819 0.2997 -1.8195 H 1 UNK 0.0267
39 H12 4.7601 -1.0811 -1.0615 H 1 UNK 0.0267
40 H13 -0.4176 1.5358 1.6301 H 1 UNK 0.0295
41 H14 1.1132 0.6396 1.6786 H 1 UNK 0.0295
42 H15 6.2951 -0.9585 0.8086 H 1 UNK 0.0265
43 H16 7.1430 0.3649 -0.0197 H 1 UNK 0.0265
44 H17 2.7905 3.7102 -1.3003 H 1 UNK 0.0812
45 H18 3.7374 3.4305 0.1564 H 1 UNK 0.0812
46 H19 -0.0559 -1.4241 1.5102 H 1 UNK 0.0643
47 H20 7.7490 -1.1259 -1.8153 H 1 UNK 0.0265
48 H21 6.9133 -2.4457 -1.0048 H 1 UNK 0.0265
49 H22 8.4424 -2.2892 0.8707 H 1 UNK 0.0263
50 H23 9.2661 -0.9437 0.0859 H 1 UNK 0.0263
51 H24 0.8744 4.3241 0.0803 H 1 UNK 0.0281
52 H25 2.2504 5.3369 0.4463 H 1 UNK 0.0281
53 H26 1.8146 4.0324 1.5239 H 1 UNK 0.0281
54 H27 -2.6719 1.1545 2.0469 H 1 UNK 0.0622
55 H28 -1.7256 -2.6543 0.5410 H 1 UNK 0.0622
56 H29 9.1091 -3.7478 -0.9675 H 1 UNK 0.0230
57 H30 10.5089 -3.0131 -0.2234 H 1 UNK 0.0230
58 H31 9.9110 -2.4064 -1.7491 H 1 UNK 0.0230
59 H32 -4.9487 0.9058 1.2447 H 1 UNK 0.0637
60 H33 -4.0023 -2.9029 -0.2612 H 1 UNK 0.0637
61 H34 -5.9909 -0.6483 -3.6457 H 1 UNK 0.0482
62 H35 -6.1652 -2.1205 -2.7208 H 1 UNK 0.0482
63 H36 -4.7030 -1.1731 -2.5878 H 1 UNK 0.0482
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 6 1
4 1 26 1
5 2 15 1
6 5 7 1
7 5 8 1
8 5 14 1
9 6 25 1
10 7 9 1
11 8 10 1
12 9 11 1
13 10 12 1
14 11 13 1
15 12 15 1
16 13 16 1
17 14 19 1
18 15 17 1
19 16 18 1
20 17 20 ar
21 17 21 ar
22 18 22 1
23 20 23 ar
24 21 24 ar
25 23 25 ar
26 24 25 ar
27 2 27 1
28 5 28 1
29 6 29 1
30 7 30 1
31 7 31 1
32 8 32 1
33 8 33 1
34 9 34 1
35 9 35 1
36 10 36 1
37 10 37 1
38 11 38 1
39 11 39 1
40 12 40 1
41 12 41 1
42 13 42 1
43 13 43 1
44 14 44 1
45 14 45 1
46 15 46 1
47 16 47 1
48 16 48 1
49 18 49 1
50 18 50 1
51 19 51 1
52 19 52 1
53 19 53 1
54 20 54 1
55 21 55 1
56 22 56 1
57 22 57 1
58 22 58 1
59 23 59 1
60 24 60 1
61 26 61 1
62 26 62 1
63 26 63 1
@<TRIPOS>MOLECULE
FDBD00196
112 120 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 4.5232 -5.8612 -2.2231 O.3 1 UNK -0.3754
2 O1 6.3096 -5.4922 0.9778 O.3 1 UNK -0.3873
3 O2 7.2877 -7.1965 -1.0273 O.2 1 UNK -0.2727
4 O3 8.6608 0.7962 0.7603 O.3 1 UNK -0.4947
5 O4 7.0625 1.9658 2.6517 O.3 1 UNK -0.4670
6 O5 4.8234 1.7025 2.6343 O.2 1 UNK -0.2494
7 O6 7.1310 6.6516 1.9833 O.3 1 UNK -0.3833
8 N 2.8196 -2.8074 0.3274 N.4 1 UNK 0.2416
9 N1 7.1830 -3.5248 -0.9342 N.3 1 UNK -0.3252
10 N2 7.1987 -6.2484 -3.0623 N.am 1 UNK -0.3268
11 N3 4.9210 5.8575 -0.1928 N.4 1 UNK 0.2377
12 N4 4.0254 1.4988 -1.1188 N.4 1 UNK -0.3565
13 C 4.8600 -3.0813 -0.8968 C.3 1 UNK 0.0674
14 C1 4.1111 -3.5442 0.3879 C.3 1 UNK 0.0031
15 C2 5.9412 -4.0338 -1.5114 C.3 1 UNK 0.0780
16 C3 3.9407 -5.0864 0.5336 C.3 1 UNK 0.0614
17 C4 5.6166 -5.5367 -1.3581 C.3 1 UNK 0.1874
18 C5 3.7636 -2.6743 -1.8886 C.3 1 UNK 0.0042
19 C6 5.2257 -5.8293 0.1042 C.3 1 UNK 0.1084
20 C7 5.7193 -1.8771 -0.5087 C.3 1 UNK -0.0122
21 C8 2.7030 -2.0812 -0.9506 C.3 1 UNK -0.0302
22 C9 3.7251 -5.5191 2.0068 C.3 1 UNK -0.0391
23 C10 7.0458 -2.2648 -0.4876 C.3 1 UNK 0.0373
24 C11 2.7615 -5.5800 -0.2573 C.2 1 UNK -0.0690
25 C12 1.5710 -3.5777 0.4734 C.3 1 UNK -0.0127
26 C13 1.6368 -4.8642 -0.2962 C.2 1 UNK -0.0426
27 C14 6.7725 -6.4001 -1.7952 C.2 1 UNK 0.2467
28 C15 5.3523 -0.5725 -0.1873 C.3 1 UNK -0.0479
29 C16 8.4193 -4.2782 -0.8326 C.3 1 UNK 0.0011
30 C17 8.0517 -1.4015 -0.0564 C.3 1 UNK 0.0017
31 C18 2.6526 -4.7156 2.7670 C.3 1 UNK -0.0642
32 C19 6.3508 0.3292 0.2014 C.3 1 UNK 0.0172
33 C20 7.6883 -0.0948 0.2993 C.3 1 UNK 0.1265
34 C21 5.9474 1.7767 0.5297 C.3 1 UNK 0.1362
35 C22 7.0251 2.7587 -0.0143 C.3 1 UNK -0.0197
36 C23 4.5696 2.1405 -0.0634 C.3 1 UNK 0.0420
37 C24 6.6626 4.2271 0.2806 C.3 1 UNK 0.0037
38 C25 5.8839 1.8105 2.0368 C.2 1 UNK 0.3235
39 C26 7.7907 5.2553 0.1069 C.3 1 UNK -0.0113
40 C27 5.5894 4.6674 -0.7261 C.3 1 UNK -0.0288
41 C28 3.6730 3.1387 0.3453 C.3 1 UNK -0.0127
42 C29 7.2484 6.6376 0.5577 C.3 1 UNK 0.1057
43 C30 5.8616 6.9886 -0.0487 C.3 1 UNK -0.0024
44 C31 3.8480 4.1775 1.4558 C.3 1 UNK 0.0150
45 C32 3.9845 5.6342 0.9323 C.3 1 UNK -0.0276
46 C33 2.5570 3.0288 -0.4802 C.3 1 UNK 0.0033
47 C34 9.9874 0.2649 0.8672 C.3 1 UNK 0.0788
48 C35 2.8058 2.0008 -1.3806 C.3 1 UNK 0.0470
49 C36 8.2627 7.7284 0.1597 C.3 1 UNK -0.0218
50 C37 1.3648 3.7530 -0.5003 C.3 1 UNK -0.0523
51 C38 1.8722 1.6374 -2.3514 C.3 1 UNK -0.0378
52 C39 8.4379 7.7834 -1.3708 C.3 1 UNK -0.0625
53 C40 6.9313 1.9941 4.0790 C.3 1 UNK 0.0817
54 C41 0.4231 3.3950 -1.4716 C.3 1 UNK -0.0611
55 C42 0.6717 2.3565 -2.3792 C.3 1 UNK -0.0598
56 H 3.7499 -5.3282 -1.9806 H 1 UNK 0.2110
57 H1 6.0557 -5.6791 1.8951 H 1 UNK 0.2100
58 H2 6.4968 5.9727 2.2622 H 1 UNK 0.2104
59 H3 2.8855 -2.2114 1.1526 H 1 UNK 0.2040
60 H4 7.9506 -6.7888 -3.3968 H 1 UNK 0.1450
61 H5 6.7586 -5.5970 -3.6550 H 1 UNK 0.1450
62 H6 4.2535 6.1444 -0.9087 H 1 UNK 0.2035
63 H7 4.4573 0.7712 -1.6222 H 1 UNK 0.1656
64 H8 4.6768 -3.3194 1.2678 H 1 UNK 0.0870
65 H9 6.0017 -4.0143 -2.5795 H 1 UNK 0.0545
66 H10 3.3843 -3.5217 -2.4206 H 1 UNK 0.0328
67 H11 4.0950 -2.0013 -2.6516 H 1 UNK 0.0328
68 H12 5.0191 -6.8768 0.1744 H 1 UNK 0.0638
69 H13 2.8848 -1.0375 -0.8004 H 1 UNK 0.0815
70 H14 1.7214 -2.1821 -1.3643 H 1 UNK 0.0815
71 H15 4.6542 -5.4076 2.5256 H 1 UNK 0.0274
72 H16 3.3771 -6.5304 1.9753 H 1 UNK 0.0274
73 H17 2.8222 -6.4733 -0.7705 H 1 UNK 0.0579
74 H18 0.7542 -2.9922 0.1061 H 1 UNK 0.0861
75 H19 1.4329 -3.8080 1.5092 H 1 UNK 0.0861
76 H20 0.8261 -5.1894 -0.8459 H 1 UNK 0.0622
77 H21 4.3648 -0.2764 -0.2346 H 1 UNK 0.0625
78 H22 8.2799 -5.2510 -1.2558 H 1 UNK 0.0428
79 H23 8.6955 -4.3732 0.1968 H 1 UNK 0.0428
80 H24 9.1939 -3.7658 -1.3639 H 1 UNK 0.0428
81 H25 9.0335 -1.7144 -0.0007 H 1 UNK 0.0673
82 H26 2.9518 -3.6901 2.8281 H 1 UNK 0.0230
83 H27 2.5412 -5.1140 3.7538 H 1 UNK 0.0230
84 H28 1.7200 -4.7846 2.2471 H 1 UNK 0.0230
85 H29 7.1092 2.6287 -1.0730 H 1 UNK 0.0287
86 H30 7.9513 2.5402 0.4749 H 1 UNK 0.0287
87 H31 6.3720 4.2238 1.3104 H 1 UNK 0.0354
88 H32 8.0884 5.2987 -0.9199 H 1 UNK 0.0299
89 H33 8.6413 4.9787 0.6941 H 1 UNK 0.0299
90 H34 6.0471 4.8994 -1.6650 H 1 UNK 0.0817
91 H35 4.8793 3.8812 -0.8764 H 1 UNK 0.0817
92 H36 5.4021 7.7200 0.5828 H 1 UNK 0.0843
93 H37 6.0565 7.3347 -1.0423 H 1 UNK 0.0843
94 H38 4.7300 3.9338 2.0105 H 1 UNK 0.0366
95 H39 2.9644 4.1432 2.0583 H 1 UNK 0.0366
96 H40 3.0147 5.9554 0.6141 H 1 UNK 0.0818
97 H41 4.3956 6.1871 1.7509 H 1 UNK 0.0818
98 H42 10.6484 1.0256 1.2269 H 1 UNK 0.0660
99 H43 10.3168 -0.0681 -0.0948 H 1 UNK 0.0660
100 H44 9.9876 -0.5595 1.5494 H 1 UNK 0.0660
101 H45 9.2072 7.5109 0.6130 H 1 UNK 0.0292
102 H46 7.8963 8.6756 0.4964 H 1 UNK 0.0292
103 H47 1.1857 4.5171 0.1699 H 1 UNK 0.0624
104 H48 2.0583 0.8728 -3.0190 H 1 UNK 0.0638
105 H49 8.8043 6.8414 -1.7219 H 1 UNK 0.0231
106 H50 9.1363 8.5540 -1.6224 H 1 UNK 0.0231
107 H51 7.4947 7.9930 -1.8305 H 1 UNK 0.0231
108 H52 7.8965 2.1195 4.5235 H 1 UNK 0.0661
109 H53 6.5002 1.0745 4.4159 H 1 UNK 0.0661
110 H54 6.2992 2.8094 4.3630 H 1 UNK 0.0661
111 H55 -0.4722 3.9059 -1.5205 H 1 UNK 0.0618
112 H56 -0.0449 2.1171 -3.0822 H 1 UNK 0.0618
@<TRIPOS>BOND
1 27 3 2
2 33 4 1
3 4 47 1
4 38 5 1
5 5 53 1
6 38 6 2
7 14 8 1
8 21 8 1
9 8 25 1
10 9 15 1
11 23 9 1
12 9 29 1
13 27 10 am
14 40 11 1
15 11 43 1
16 11 45 1
17 36 12 1
18 12 48 1
19 13 14 1
20 13 15 1
21 13 18 1
22 20 13 1
23 14 16 1
24 15 17 1
25 16 19 1
26 16 22 1
27 16 24 1
28 17 1 1
29 17 19 1
30 17 27 1
31 18 21 1
32 19 2 1
33 20 23 1
34 28 20 1
35 22 31 1
36 30 23 1
37 24 26 2
38 25 26 1
39 32 28 1
40 33 30 1
41 32 33 1
42 34 32 1
43 35 34 1
44 34 36 1
45 34 38 1
46 37 35 1
47 36 41 1
48 37 39 1
49 37 40 1
50 39 42 1
51 41 44 1
52 41 46 1
53 42 7 1
54 42 43 1
55 42 49 1
56 44 45 1
57 46 48 1
58 46 50 1
59 48 51 1
60 49 52 1
61 50 54 1
62 51 55 1
63 54 55 1
64 1 56 1
65 2 57 1
66 7 58 1
67 8 59 1
68 10 60 1
69 10 61 1
70 11 62 1
71 12 63 1
72 14 64 1
73 15 65 1
74 18 66 1
75 18 67 1
76 19 68 1
77 21 69 1
78 21 70 1
79 22 71 1
80 22 72 1
81 24 73 1
82 25 74 1
83 25 75 1
84 26 76 1
85 28 77 1
86 29 78 1
87 29 79 1
88 29 80 1
89 30 81 1
90 31 82 1
91 31 83 1
92 31 84 1
93 35 85 1
94 35 86 1
95 37 87 1
96 39 88 1
97 39 89 1
98 40 90 1
99 40 91 1
100 43 92 1
101 43 93 1
102 44 94 1
103 44 95 1
104 45 96 1
105 45 97 1
106 47 98 1
107 47 99 1
108 47 100 1
109 49 101 1
110 49 102 1
111 50 103 1
112 51 104 1
113 52 105 1
114 52 106 1
115 52 107 1
116 53 108 1
117 53 109 1
118 53 110 1
119 54 111 1
120 55 112 1
@<TRIPOS>MOLECULE
FDBD00197
33 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -4.7187 -1.0015 0.6077 Cl 1 UNK -0.0815
2 S -3.1006 1.6618 -0.2592 S.O2 1 UNK 0.0574
3 O 1.7196 -2.5910 -0.3098 O.3 1 UNK -0.3639
4 O1 3.0446 0.8709 -2.6267 O.2 1 UNK -0.2701
5 O2 -2.3002 2.4665 -1.1681 O.2 1 UNK -0.1532
6 O3 -4.5087 1.4301 -0.5389 O.2 1 UNK -0.1532
7 N 1.6044 -0.7674 -1.7471 N.am 1 UNK -0.2761
8 N1 -2.9475 2.2905 1.3209 N.3 1 UNK -0.2035
9 C 1.2245 -1.2617 -0.4270 C.3 1 UNK 0.1867
10 C1 2.0393 -0.3736 0.4742 C.ar 1 UNK 0.0189
11 C2 -0.2700 -1.1824 -0.1698 C.ar 1 UNK 0.0088
12 C3 2.8035 0.5160 -0.2860 C.ar 1 UNK 0.0446
13 C4 2.5328 0.2649 -1.7043 C.2 1 UNK 0.2470
14 C5 -0.9419 0.0345 -0.3069 C.ar 1 UNK -0.0261
15 C6 2.1225 -0.3512 1.8561 C.ar 1 UNK -0.0532
16 C7 -0.9781 -2.3264 0.2047 C.ar 1 UNK -0.0524
17 C8 -2.3146 0.1068 -0.0705 C.ar 1 UNK 0.1236
18 C9 3.6525 1.4472 0.2797 C.ar 1 UNK -0.0492
19 C10 2.9749 0.5829 2.4540 C.ar 1 UNK -0.0613
20 C11 -2.3510 -2.2540 0.4411 C.ar 1 UNK -0.0411
21 C12 -3.0192 -1.0374 0.3034 C.ar 1 UNK 0.0673
22 C13 3.7320 1.4746 1.6725 C.ar 1 UNK -0.0610
23 H 2.6743 -2.5967 -0.4811 H 1 UNK 0.2127
24 H1 1.2383 -1.1303 -2.5858 H 1 UNK 0.1524
25 H2 -3.3724 3.2169 1.3609 H 1 UNK 0.1442
26 H3 -1.9596 2.3587 1.5654 H 1 UNK 0.1442
27 H4 -0.4216 0.8817 -0.5836 H 1 UNK 0.0642
28 H5 1.5698 -1.0069 2.4303 H 1 UNK 0.0622
29 H6 -0.4847 -3.2271 0.3067 H 1 UNK 0.0622
30 H7 4.2048 2.0954 -0.3033 H 1 UNK 0.0625
31 H8 3.0494 0.6184 3.4827 H 1 UNK 0.0618
32 H9 -2.8723 -3.1006 0.7179 H 1 UNK 0.0633
33 H10 4.3533 2.1568 2.1346 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 21 1
2 2 5 2
3 2 6 2
4 2 8 1
5 2 17 1
6 3 9 1
7 4 13 2
8 7 9 1
9 7 13 am
10 9 10 1
11 9 11 1
12 10 12 ar
13 10 15 ar
14 11 14 ar
15 11 16 ar
16 12 13 1
17 12 18 ar
18 14 17 ar
19 15 19 ar
20 16 20 ar
21 17 21 ar
22 18 22 ar
23 19 22 ar
24 20 21 ar
25 3 23 1
26 7 24 1
27 8 25 1
28 8 26 1
29 14 27 1
30 15 28 1
31 16 29 1
32 18 30 1
33 19 31 1
34 20 32 1
35 22 33 1
@<TRIPOS>MOLECULE
FDBD00198
34 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.5139 -1.9596 1.2705 O.2 1 UNK -0.2742
2 O1 -0.1703 0.6418 -2.2575 O.2 1 UNK -0.2742
3 O2 2.9772 2.3402 0.6175 O.2 1 UNK -0.2520
4 N 2.1707 0.2218 1.0015 N.am 1 UNK -0.2390
5 N1 1.3290 1.5216 -0.7605 N.am 1 UNK -0.2390
6 C 0.1648 -0.5577 -0.1768 C.3 1 UNK 0.1257
7 C1 -0.9983 -0.0959 0.7193 C.3 1 UNK -0.0215
8 C2 -2.2662 0.2412 -0.0871 C.3 1 UNK -0.0493
9 C3 -0.2460 -1.8355 -0.9229 C.3 1 UNK -0.0332
10 C4 1.3437 -0.8610 0.7426 C.2 1 UNK 0.2357
11 C5 0.4242 0.5591 -1.1829 C.2 1 UNK 0.2357
12 C6 -1.3172 -1.1806 1.7512 C.3 1 UNK -0.0610
13 C7 -3.4163 0.7658 0.7760 C.3 1 UNK -0.0556
14 C8 0.9071 -2.3830 -1.7335 C.3 1 UNK -0.0639
15 C9 2.2008 1.4315 0.3179 C.2 1 UNK 0.3122
16 C10 -4.6171 1.1504 -0.0753 C.3 1 UNK -0.0653
17 H 2.8037 0.1230 1.7490 H 1 UNK 0.1591
18 H1 1.3566 2.3575 -1.2799 H 1 UNK 0.1591
19 H2 -0.6846 0.8017 1.2100 H 1 UNK 0.0313
20 H3 -2.5952 -0.6455 -0.5875 H 1 UNK 0.0268
21 H4 -2.0058 1.0205 -0.7725 H 1 UNK 0.0268
22 H5 -1.0602 -1.6109 -1.5798 H 1 UNK 0.0277
23 H6 -0.5375 -2.5720 -0.2035 H 1 UNK 0.0277
24 H7 -1.6292 -2.0715 1.2474 H 1 UNK 0.0233
25 H8 -2.1020 -0.8412 2.3945 H 1 UNK 0.0233
26 H9 -0.4434 -1.3873 2.3331 H 1 UNK 0.0233
27 H10 -3.0819 1.6270 1.3159 H 1 UNK 0.0263
28 H11 -3.7147 -0.0111 1.4485 H 1 UNK 0.0263
29 H12 1.2102 -1.6566 -2.4583 H 1 UNK 0.0230
30 H13 0.5990 -3.2779 -2.2327 H 1 UNK 0.0230
31 H14 1.7281 -2.6020 -1.0831 H 1 UNK 0.0230
32 H15 -4.3378 1.9277 -0.7556 H 1 UNK 0.0230
33 H16 -5.4068 1.4974 0.5579 H 1 UNK 0.0230
34 H17 -4.9513 0.2967 -0.6270 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 10 2
2 2 11 2
3 3 15 2
4 4 10 am
5 4 15 am
6 5 11 am
7 5 15 am
8 6 7 1
9 6 9 1
10 6 10 1
11 6 11 1
12 7 8 1
13 7 12 1
14 8 13 1
15 9 14 1
16 13 16 1
17 4 17 1
18 5 18 1
19 7 19 1
20 8 20 1
21 8 21 1
22 9 22 1
23 9 23 1
24 12 24 1
25 12 25 1
26 12 26 1
27 13 27 1
28 13 28 1
29 14 29 1
30 14 30 1
31 14 31 1
32 16 32 1
33 16 33 1
34 16 34 1
@<TRIPOS>MOLECULE
FDBD00199
25 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.0361 -2.0835 0.9381 O.co2 1 UNK -0.5495
2 O1 -0.0363 -1.6209 -1.2811 O.co2 1 UNK -0.5495
3 C 0.0033 0.2266 0.3127 C.3 1 UNK -0.0014
4 C1 -1.2719 0.9645 -0.1373 C.3 1 UNK -0.0454
5 C2 1.2906 0.9120 -0.1867 C.3 1 UNK -0.0454
6 C3 -2.5822 0.3510 0.3741 C.3 1 UNK -0.0553
7 C4 2.5926 0.3283 0.3715 C.3 1 UNK -0.0553
8 C5 -0.0073 -1.2331 -0.1204 C.2 1 UNK 0.0448
9 C6 -3.8289 1.0594 -0.1333 C.3 1 UNK -0.0653
10 C7 3.8041 1.0956 -0.1376 C.3 1 UNK -0.0653
11 H 0.0029 0.2682 1.3819 H 1 UNK 0.0360
12 H1 -1.2982 0.9625 -1.2070 H 1 UNK 0.0271
13 H2 -1.2154 1.9479 0.2807 H 1 UNK 0.0271
14 H3 1.2450 1.9450 0.0885 H 1 UNK 0.0271
15 H4 1.3219 0.7555 -1.2447 H 1 UNK 0.0271
16 H5 -2.5807 0.3944 1.4432 H 1 UNK 0.0263
17 H6 -2.6217 -0.6529 0.0059 H 1 UNK 0.0263
18 H7 2.6747 -0.6944 0.0679 H 1 UNK 0.0263
19 H8 2.5676 0.4050 1.4385 H 1 UNK 0.0263
20 H9 -3.8299 2.0717 0.2134 H 1 UNK 0.0230
21 H10 -4.6992 0.5560 0.2330 H 1 UNK 0.0230
22 H11 -3.8346 1.0488 -1.2032 H 1 UNK 0.0230
23 H12 3.8453 1.0298 -1.2048 H 1 UNK 0.0230
24 H13 4.6945 0.6744 0.2804 H 1 UNK 0.0230
25 H14 3.7243 2.1221 0.1536 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 8 ar
2 2 8 ar
3 3 4 1
4 3 5 1
5 3 8 1
6 4 6 1
7 5 7 1
8 6 9 1
9 7 10 1
10 3 11 1
11 4 12 1
12 4 13 1
13 5 14 1
14 5 15 1
15 6 16 1
16 6 17 1
17 7 18 1
18 7 19 1
19 9 20 1
20 9 21 1
21 9 22 1
22 10 23 1
23 10 24 1
24 10 25 1
@<TRIPOS>MOLECULE
FDBD00200
94 95 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.1250 -8.1094 1.0842 O.2 1 UNK -0.2737
2 C 2.5916 -6.9985 1.2825 C.2 1 UNK 0.2368
3 C1 4.0793 -6.8141 1.4302 C.3 1 UNK 0.1315
4 H 4.5965 -7.7350 1.2587 H 1 UNK 0.0628
5 C2 4.4179 -6.3391 2.8636 C.3 1 UNK 0.0988
6 H1 3.9396 -5.4018 3.0572 H 1 UNK 0.0694
7 C3 3.9073 -7.3782 3.8813 C.3 1 UNK 0.0154
8 H2 2.8410 -7.3236 3.9509 H 1 UNK 0.0329
9 H3 4.1877 -8.3605 3.5629 H 1 UNK 0.0329
10 C4 4.5348 -7.0817 5.2543 C.3 1 UNK 0.1074
11 H4 4.3593 -7.9201 5.8955 H 1 UNK 0.0694
12 H5 4.0879 -6.1977 5.6589 H 1 UNK 0.0694
13 N 5.9598 -6.8807 5.1437 N.2 1 UNK -0.1174
14 C5 6.5136 -6.4510 4.0803 C.cat 1 UNK 0.3625
15 N1 7.8030 -6.2870 4.0796 N.pl3 1 UNK -0.2518
16 H6 8.3259 -6.4937 4.8877 H 1 UNK 0.2412
17 H7 8.2567 -5.9561 3.2710 H 1 UNK 0.2412
18 N2 5.8561 -6.1622 2.9924 N.pl3 1 UNK -0.2335
19 H8 6.3562 -5.8078 2.2220 H 1 UNK 0.2447
20 N3 4.4794 -5.8020 0.4629 N.am 1 UNK -0.2962
21 H9 3.8046 -5.1801 0.1064 H 1 UNK 0.1499
22 C6 5.7596 -5.7016 0.0464 C.2 1 UNK 0.2601
23 C7 6.0714 -4.6294 -0.9172 C.2 1 UNK 0.1100
24 C8 7.2871 -4.4512 -1.4470 C.2 1 UNK 0.0240
25 H10 7.4260 -3.6772 -2.1154 H 1 UNK 0.0803
26 N4 8.3370 -5.2385 -1.1454 N.am 1 UNK -0.2743
27 H11 8.2081 -5.9789 -0.5095 H 1 UNK 0.1559
28 C9 9.5576 -5.0489 -1.6830 C.2 1 UNK 0.3009
29 N5 9.7379 -4.0393 -2.5554 N.am 1 UNK -0.3131
30 H12 8.9836 -3.4525 -2.7919 H 1 UNK 0.1465
31 H13 10.6240 -3.8879 -2.9568 H 1 UNK 0.1465
32 O1 10.4858 -5.7814 -1.3833 O.2 1 UNK -0.2527
33 N6 5.0532 -3.8096 -1.2548 N.am 1 UNK -0.2788
34 H14 4.1921 -3.9833 -0.8104 H 1 UNK 0.1550
35 C10 5.0734 -2.7810 -2.1278 C.2 1 UNK 0.2392
36 C11 3.7863 -2.0271 -2.2898 C.3 1 UNK 0.1152
37 H15 3.8582 -1.3940 -3.1494 H 1 UNK 0.0610
38 C12 3.5233 -1.1837 -1.0287 C.3 1 UNK 0.0385
39 H16 3.6684 -1.7888 -0.1583 H 1 UNK 0.0485
40 H17 2.5173 -0.8197 -1.0464 H 1 UNK 0.0485
41 N7 4.4429 -0.0620 -0.9966 N.am 1 UNK -0.3129
42 H18 5.3271 -0.1265 -1.4248 H 1 UNK 0.1488
43 C13 4.0653 1.0690 -0.3705 C.2 1 UNK 0.2185
44 C14 5.0672 2.1902 -0.3832 C.3 1 UNK 0.0667
45 H19 5.2739 2.4347 -1.4042 H 1 UNK 0.0414
46 H20 5.9512 1.8683 0.1265 H 1 UNK 0.0414
47 C15 4.5295 3.4589 0.3081 C.3 1 UNK -0.0158
48 H21 3.5472 3.6775 -0.0554 H 1 UNK 0.0854
49 C16 5.4653 4.6425 -0.0009 C.3 1 UNK -0.0045
50 H22 6.4125 4.4762 0.4682 H 1 UNK 0.0322
51 H23 5.5971 4.7243 -1.0596 H 1 UNK 0.0322
52 C17 4.8513 5.9471 0.5404 C.3 1 UNK -0.0076
53 H24 3.8967 6.1094 0.0850 H 1 UNK 0.0319
54 H25 4.7307 5.8720 1.6009 H 1 UNK 0.0319
55 C18 5.7859 7.1254 0.2115 C.3 1 UNK -0.0352
56 H26 5.9244 7.1857 -0.8478 H 1 UNK 0.0813
57 H27 6.7323 6.9734 0.6870 H 1 UNK 0.0813
58 N8 5.1879 8.3765 0.6992 N.4 1 UNK 0.2185
59 H28 4.2857 8.5215 0.2459 H 1 UNK 0.1994
60 H29 5.0557 8.3192 1.7090 H 1 UNK 0.1994
61 H30 5.8073 9.1570 0.4812 H 1 UNK 0.1994
62 N9 4.4697 3.2393 1.7609 N.4 1 UNK 0.2211
63 H31 3.8492 2.4548 1.9609 H 1 UNK 0.1997
64 H32 5.4045 3.0316 2.1121 H 1 UNK 0.1997
65 H33 4.1139 4.0792 2.2174 H 1 UNK 0.1997
66 O2 2.9836 1.2060 0.1795 O.2 1 UNK -0.2756
67 N10 2.6904 -2.9643 -2.4517 N.am 1 UNK -0.3010
68 H34 2.7784 -3.8956 -2.1448 H 1 UNK 0.1496
69 C19 1.5508 -2.5381 -3.0290 C.2 1 UNK 0.2362
70 C20 0.4361 -3.5447 -3.0964 C.3 1 UNK 0.1227
71 H35 0.8286 -4.4565 -3.4957 H 1 UNK 0.0618
72 C21 -0.7055 -3.0704 -4.0167 C.3 1 UNK 0.0711
73 H36 -0.3209 -2.8943 -4.9996 H 1 UNK 0.0580
74 H37 -1.1231 -2.1647 -3.6290 H 1 UNK 0.0580
75 O3 -1.7206 -4.0761 -4.0757 O.3 1 UNK -0.3927
76 H38 -2.4388 -3.7770 -4.6550 H 1 UNK 0.2095
77 N11 -0.0921 -3.7387 -1.7582 N.am 1 UNK -0.2974
78 H39 -0.8430 -3.1902 -1.4348 H 1 UNK 0.1497
79 C22 0.4573 -4.6783 -0.9638 C.2 1 UNK 0.2633
80 C23 -0.1404 -4.7955 0.4129 C.3 1 UNK 0.0689
81 H40 0.1404 -3.9128 0.9484 H 1 UNK 0.0964
82 N12 -1.6031 -4.9005 0.3094 N.4 1 UNK 0.2285
83 H41 -1.9721 -4.0680 -0.1501 H 1 UNK 0.2002
84 H42 -1.8469 -5.7266 -0.2369 H 1 UNK 0.2002
85 H43 -2.0052 -4.9798 1.2434 H 1 UNK 0.2002
86 C24 0.4007 -6.0024 1.2053 C.3 1 UNK 0.0631
87 H44 0.1839 -6.9004 0.6655 H 1 UNK 0.0523
88 H45 -0.0675 -6.0326 2.1670 H 1 UNK 0.0523
89 O4 1.3776 -5.4019 -1.3114 O.2 1 UNK -0.2695
90 O5 1.4021 -1.4113 -3.4753 O.2 1 UNK -0.2737
91 O6 6.0487 -2.4426 -2.7785 O.2 1 UNK -0.2734
92 O7 6.6443 -6.4516 0.4280 O.2 1 UNK -0.2688
93 N13 1.8372 -5.8864 1.3748 N.am 1 UNK -0.3078
94 H46 2.2524 -5.0118 1.5538 H 1 UNK 0.1490
@<TRIPOS>BOND
1 2 1 2
2 22 92 2
3 79 89 2
4 35 91 2
5 69 90 2
6 72 75 1
7 43 66 2
8 28 32 2
9 5 18 1
10 18 14 1
11 20 3 1
12 22 20 am
13 10 13 1
14 14 13 2
15 2 93 am
16 86 93 1
17 14 15 1
18 33 23 1
19 35 33 am
20 77 79 am
21 70 77 1
22 36 67 1
23 67 69 am
24 41 38 1
25 43 41 am
26 24 26 1
27 26 28 am
28 55 58 1
29 28 29 am
30 3 5 1
31 5 7 1
32 3 2 1
33 7 10 1
34 80 86 1
35 23 22 1
36 80 82 1
37 79 80 1
38 23 24 2
39 38 36 1
40 36 35 1
41 69 70 1
42 70 72 1
43 47 62 1
44 49 47 1
45 47 44 1
46 52 49 1
47 44 43 1
48 52 55 1
49 75 76 1
50 18 19 1
51 20 21 1
52 93 94 1
53 15 17 1
54 15 16 1
55 33 34 1
56 77 78 1
57 82 85 1
58 82 84 1
59 82 83 1
60 67 68 1
61 41 42 1
62 62 65 1
63 62 64 1
64 62 63 1
65 26 27 1
66 58 61 1
67 58 60 1
68 58 59 1
69 29 31 1
70 29 30 1
71 5 6 1
72 3 4 1
73 7 9 1
74 7 8 1
75 10 12 1
76 10 11 1
77 86 88 1
78 86 87 1
79 80 81 1
80 36 37 1
81 70 71 1
82 38 40 1
83 38 39 1
84 47 48 1
85 49 51 1
86 49 50 1
87 44 46 1
88 44 45 1
89 24 25 1
90 72 74 1
91 72 73 1
92 52 54 1
93 52 53 1
94 55 57 1
95 55 56 1
@<TRIPOS>MOLECULE
FDBD00201
52 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.1307 1.1877 -0.0377 O.3 1 UNK -0.4485
2 O1 -4.1463 2.6925 -1.4593 O.2 1 UNK -0.2265
3 N -2.9432 0.9613 -0.4744 N.am 1 UNK -0.2750
4 N1 2.3437 -2.9448 -0.7814 N.4 1 UNK 0.2296
5 N2 4.0668 2.5596 0.2212 N.4 1 UNK 0.2309
6 C -3.2721 -0.1974 0.2944 C.3 1 UNK 0.0607
7 C1 -2.2437 -0.5222 1.3597 C.3 1 UNK -0.0284
8 C2 -1.0522 -1.2270 0.8010 C.3 1 UNK -0.0386
9 C3 1.1614 -1.1509 -0.1802 C.3 1 UNK 0.0101
10 C4 2.4090 -0.7269 -0.7173 C.3 1 UNK 0.0119
11 C5 -4.6300 0.1753 0.8528 C.3 1 UNK 0.1124
12 C6 1.1459 -2.5464 -0.2319 C.3 1 UNK -0.0193
13 C7 0.0402 -0.4794 0.3464 C.3 1 UNK -0.0418
14 C8 2.8736 0.6668 -0.8675 C.3 1 UNK -0.0044
15 C9 -1.0399 -2.6190 0.7371 C.3 1 UNK -0.0450
16 C10 3.6391 1.1728 0.3702 C.3 1 UNK -0.0320
17 C11 3.1138 -1.8523 -1.0778 C.3 1 UNK -0.0299
18 C12 0.0610 -3.3069 0.2186 C.3 1 UNK -0.0092
19 C13 -4.0683 1.7147 -0.7290 C.2 1 UNK 0.4006
20 C14 4.7497 3.0203 1.4311 C.3 1 UNK -0.0433
21 C15 2.9221 3.4221 -0.0760 C.3 1 UNK -0.0433
22 H -2.0359 1.1902 -0.7806 H 1 UNK 0.1524
23 H1 2.1638 -3.4721 -1.6358 H 1 UNK 0.2016
24 H2 2.8402 -3.5299 -0.1095 H 1 UNK 0.2016
25 H3 4.7215 2.6097 -0.5594 H 1 UNK 0.2028
26 H4 -3.2851 -1.1015 -0.2778 H 1 UNK 0.0533
27 H5 -2.6991 -1.1486 2.0980 H 1 UNK 0.0287
28 H6 -1.9087 0.4014 1.7836 H 1 UNK 0.0287
29 H7 -0.2684 -1.8816 0.4814 H 1 UNK 0.0302
30 H8 0.8481 -0.1442 0.0023 H 1 UNK 0.0360
31 H9 2.7063 0.2977 -0.7991 H 1 UNK 0.0359
32 H10 -5.2802 -0.6745 0.8604 H 1 UNK 0.0717
33 H11 -4.5689 0.5219 1.8633 H 1 UNK 0.0717
34 H12 0.5832 -3.4310 -0.0183 H 1 UNK 0.0853
35 H13 0.3856 0.1043 1.1740 H 1 UNK 0.0273
36 H14 -0.3509 0.0587 -0.4917 H 1 UNK 0.0273
37 H15 2.0230 1.2964 -1.0254 H 1 UNK 0.0321
38 H16 3.5463 0.6963 -1.6991 H 1 UNK 0.0321
39 H17 -1.8834 -2.9036 0.1434 H 1 UNK 0.0270
40 H18 -1.0287 -2.9015 1.7691 H 1 UNK 0.0270
41 H19 3.0002 1.0987 1.2253 H 1 UNK 0.0814
42 H20 4.5144 0.5685 0.4864 H 1 UNK 0.0814
43 H21 3.3235 -1.8293 -2.1268 H 1 UNK 0.0817
44 H22 4.0422 -1.8961 -0.5476 H 1 UNK 0.0817
45 H23 0.4231 -3.9575 0.9871 H 1 UNK 0.0320
46 H24 -0.3114 -3.7952 -0.6576 H 1 UNK 0.0320
47 H25 4.0756 2.9739 2.2607 H 1 UNK 0.0777
48 H26 5.0770 4.0297 1.2935 H 1 UNK 0.0777
49 H27 5.5957 2.3941 1.6235 H 1 UNK 0.0777
50 H28 2.2246 3.3809 0.7343 H 1 UNK 0.0777
51 H29 2.4462 3.0865 -0.9737 H 1 UNK 0.0777
52 H30 3.2587 4.4294 -0.2059 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 11 1
2 1 19 1
3 2 19 2
4 3 6 1
5 3 19 am
6 4 12 1
7 4 17 1
8 5 16 1
9 5 20 1
10 5 21 1
11 6 7 1
12 6 11 1
13 7 8 1
14 8 13 1
15 8 15 1
16 9 10 1
17 9 12 1
18 9 13 1
19 10 14 1
20 10 17 1
21 12 18 1
22 14 16 1
23 15 18 1
24 3 22 1
25 4 23 1
26 4 24 1
27 5 25 1
28 6 26 1
29 7 27 1
30 7 28 1
31 8 29 1
32 9 30 1
33 10 31 1
34 11 32 1
35 11 33 1
36 12 34 1
37 13 35 1
38 13 36 1
39 14 37 1
40 14 38 1
41 15 39 1
42 15 40 1
43 16 41 1
44 16 42 1
45 17 43 1
46 17 44 1
47 18 45 1
48 18 46 1
49 20 47 1
50 20 48 1
51 20 49 1
52 21 50 1
53 21 51 1
54 21 52 1
@<TRIPOS>MOLECULE
FDBD00202
20 20 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.8509 0.4516 0.0012 O.3 1 UNK -0.5068
2 O1 -2.5999 1.4041 -0.0018 O.2 1 UNK -0.2758
3 N -1.5705 -0.7171 0.0001 N.am 1 UNK -0.2857
4 C -0.2066 -0.4231 -0.0002 C.ar 1 UNK 0.0336
5 C1 0.2205 0.9047 0.0004 C.ar 1 UNK -0.0370
6 C2 0.7298 -1.4570 -0.0007 C.ar 1 UNK -0.0370
7 C3 1.5841 1.1986 0.0002 C.ar 1 UNK -0.0184
8 C4 2.0933 -1.1629 -0.0007 C.ar 1 UNK -0.0184
9 C5 2.5204 0.1648 -0.0003 C.ar 1 UNK 0.1170
10 C6 -2.6485 0.1782 0.0009 C.2 1 UNK 0.2141
11 C7 -3.9735 -0.5420 0.0010 C.3 1 UNK 0.0125
12 H 4.1379 1.3436 0.0015 H 1 UNK 0.2921
13 H1 -1.8049 -1.6733 -0.0003 H 1 UNK 0.1548
14 H2 -0.4723 1.6696 0.0010 H 1 UNK 0.0637
15 H3 0.4138 -2.4394 -0.0011 H 1 UNK 0.0637
16 H4 1.9002 2.1810 0.0004 H 1 UNK 0.0655
17 H5 2.7861 -1.9278 -0.0010 H 1 UNK 0.0655
18 H6 -4.7686 0.1740 0.0016 H 1 UNK 0.0323
19 H7 -4.0457 -1.1559 0.8744 H 1 UNK 0.0323
20 H8 -4.0463 -1.1551 -0.8729 H 1 UNK 0.0323
@<TRIPOS>BOND
1 1 9 1
2 2 10 2
3 3 4 1
4 3 10 am
5 4 5 ar
6 4 6 ar
7 5 7 ar
8 6 8 ar
9 7 9 ar
10 8 9 ar
11 10 11 1
12 1 12 1
13 3 13 1
14 5 14 1
15 6 15 1
16 7 16 1
17 8 17 1
18 11 18 1
19 11 19 1
20 11 20 1
@<TRIPOS>MOLECULE
FDBD00203
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -5.7668 0.3787 2.1969 Cl 1 UNK -0.0805
2 F -6.5134 -0.4026 -0.5639 F 1 UNK -0.2040
3 O -1.5666 3.9138 -1.2756 O.3 1 UNK -0.3693
4 O1 3.4187 0.9841 0.7617 O.3 1 UNK -0.4881
5 O2 5.1811 -0.9472 -0.1795 O.3 1 UNK -0.4914
6 N 0.8065 3.1706 0.1093 N.4 1 UNK 0.2386
7 N1 -1.1577 -1.2093 0.6057 N.pl3 1 UNK -0.2988
8 N2 1.5715 -3.9953 -0.7797 N.ar 1 UNK -0.2352
9 N3 -0.6872 -3.3559 -0.2350 N.ar 1 UNK -0.2200
10 C 1.8687 3.4141 1.0830 C.3 1 UNK -0.0286
11 C1 -0.5076 3.1433 0.7665 C.3 1 UNK -0.0078
12 C2 0.8208 4.1940 -0.9454 C.3 1 UNK -0.0078
13 C3 3.2337 3.3454 0.4057 C.3 1 UNK 0.0217
14 C4 -1.6000 2.8996 -0.2708 C.3 1 UNK 0.0878
15 C5 -0.3035 3.9266 -1.9420 C.3 1 UNK 0.0878
16 C6 3.4679 1.9878 -0.2429 C.3 1 UNK 0.0946
17 C7 2.9636 -0.2513 0.3800 C.ar 1 UNK 0.1627
18 C8 1.1345 -1.7975 0.0753 C.ar 1 UNK 0.0441
19 C9 1.6085 -0.5330 0.4663 C.ar 1 UNK -0.0038
20 C10 3.8472 -1.2100 -0.0890 C.ar 1 UNK 0.1636
21 C11 2.0139 -2.7828 -0.4028 C.ar 1 UNK 0.0797
22 C12 3.3680 -2.4651 -0.4760 C.ar 1 UNK 0.0098
23 C13 -0.2104 -2.1519 0.1338 C.ar 1 UNK 0.1340
24 C14 -2.5153 -1.0034 0.3137 C.ar 1 UNK 0.0339
25 C15 0.2453 -4.2162 -0.6749 C.ar 1 UNK 0.1187
26 C16 5.9801 -1.2502 0.9623 C.3 1 UNK 0.0790
27 C17 -3.3725 -0.4761 1.2841 C.ar 1 UNK -0.0194
28 C18 -3.0195 -1.3245 -0.9503 C.ar 1 UNK -0.0377
29 C19 -4.7214 -0.2715 0.9935 C.ar 1 UNK 0.0778
30 C20 -4.3685 -1.1204 -1.2408 C.ar 1 UNK -0.0232
31 C21 -5.2195 -0.5937 -0.2691 C.ar 1 UNK 0.1417
32 H 0.9765 2.2600 -0.3176 H 1 UNK 0.2035
33 H1 -0.7932 -0.5765 1.2660 H 1 UNK 0.1536
34 H2 1.8188 2.6724 1.8526 H 1 UNK 0.0815
35 H3 1.7379 4.3889 1.5043 H 1 UNK 0.0815
36 H4 -0.6815 4.0809 1.2518 H 1 UNK 0.0837
37 H5 -0.5246 2.3544 1.4892 H 1 UNK 0.0837
38 H6 1.7612 4.1655 -1.4550 H 1 UNK 0.0837
39 H7 0.6787 5.1581 -0.5035 H 1 UNK 0.0837
40 H8 3.9943 3.5163 1.1386 H 1 UNK 0.0350
41 H9 3.2666 4.0928 -0.3593 H 1 UNK 0.0350
42 H10 -1.4453 1.9447 -0.7282 H 1 UNK 0.0613
43 H11 -2.5527 2.9239 0.2157 H 1 UNK 0.0613
44 H12 -0.3052 4.6954 -2.6862 H 1 UNK 0.0613
45 H13 -0.1425 2.9727 -2.3993 H 1 UNK 0.0613
46 H14 2.7082 1.8027 -0.9733 H 1 UNK 0.0698
47 H15 4.4244 1.9748 -0.7223 H 1 UNK 0.0698
48 H16 0.9514 0.1819 0.8157 H 1 UNK 0.0663
49 H17 4.0334 -3.1729 -0.8242 H 1 UNK 0.0677
50 H18 -0.0896 -5.1484 -0.9645 H 1 UNK 0.1048
51 H19 7.0003 -0.9983 0.7607 H 1 UNK 0.0660
52 H20 5.9073 -2.2950 1.1815 H 1 UNK 0.0660
53 H21 5.6321 -0.6847 1.8014 H 1 UNK 0.0660
54 H22 -3.0060 -0.2374 2.2188 H 1 UNK 0.0652
55 H23 -2.3915 -1.7138 -1.6708 H 1 UNK 0.0637
56 H24 -4.7370 -1.3591 -2.1748 H 1 UNK 0.0647
@<TRIPOS>BOND
1 1 29 1
2 2 31 1
3 3 14 1
4 3 15 1
5 4 16 1
6 4 17 1
7 5 20 1
8 5 26 1
9 6 10 1
10 6 11 1
11 6 12 1
12 7 23 1
13 7 24 1
14 8 21 ar
15 8 25 ar
16 9 23 ar
17 9 25 ar
18 10 13 1
19 11 14 1
20 12 15 1
21 13 16 1
22 17 19 ar
23 17 20 ar
24 18 19 ar
25 18 21 ar
26 18 23 ar
27 20 22 ar
28 21 22 ar
29 24 27 ar
30 24 28 ar
31 27 29 ar
32 28 30 ar
33 29 31 ar
34 30 31 ar
35 6 32 1
36 7 33 1
37 10 34 1
38 10 35 1
39 11 36 1
40 11 37 1
41 12 38 1
42 12 39 1
43 13 40 1
44 13 41 1
45 14 42 1
46 14 43 1
47 15 44 1
48 15 45 1
49 16 46 1
50 16 47 1
51 19 48 1
52 22 49 1
53 25 50 1
54 26 51 1
55 26 52 1
56 26 53 1
57 27 54 1
58 28 55 1
59 30 56 1
@<TRIPOS>MOLECULE
FDBD00204
44 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.5926 -1.0371 1.1890 O.3 1 UNK -0.4811
2 O1 -1.8298 -3.2224 -0.2208 O.3 1 UNK -0.3841
3 O2 -3.7490 0.7880 0.5181 O.3 1 UNK -0.4914
4 N 3.2987 0.7132 0.4612 N.4 1 UNK 0.2359
5 C 0.7585 -0.6767 0.6654 C.3 1 UNK 0.0553
6 C1 1.8071 -1.0215 -0.4031 C.3 1 UNK 0.0339
7 C2 2.5499 0.3087 -0.7532 C.3 1 UNK -0.0097
8 C3 -0.3170 -1.7404 0.9876 C.3 1 UNK 0.1402
9 C4 1.4691 -0.1453 1.9259 C.3 1 UNK 0.0015
10 C5 -0.1533 0.3674 0.1106 C.ar 1 UNK 0.0120
11 C6 1.5897 1.4045 -1.3316 C.3 1 UNK 0.0165
12 C7 2.4454 1.0021 1.6181 C.3 1 UNK -0.0309
13 C8 0.1967 1.3820 -0.7621 C.ar 1 UNK -0.0345
14 C9 -0.4599 -2.8532 -0.0835 C.3 1 UNK 0.1110
15 C10 1.1865 -1.7246 -1.5833 C.2 1 UNK -0.0761
16 C11 -1.4545 0.1347 0.4954 C.ar 1 UNK 0.1666
17 C12 0.1370 -2.5460 -1.4311 C.2 1 UNK -0.0558
18 C13 4.2548 1.7894 0.2223 C.3 1 UNK -0.0428
19 C14 -0.8133 2.2630 -1.1520 C.ar 1 UNK -0.0544
20 C15 -2.4665 0.9951 0.1305 C.ar 1 UNK 0.1618
21 C16 -2.1323 2.0799 -0.6902 C.ar 1 UNK -0.0160
22 C17 -4.7250 1.7390 0.0868 C.3 1 UNK 0.0790
23 H -2.2013 -3.4173 0.6538 H 1 UNK 0.2104
24 H1 3.8400 -0.1165 0.7040 H 1 UNK 0.2034
25 H2 2.5252 -1.7278 -0.0420 H 1 UNK 0.0408
26 H3 3.2434 0.1648 -1.5552 H 1 UNK 0.0860
27 H4 -0.0107 -2.2606 1.8710 H 1 UNK 0.0772
28 H5 2.0154 -0.9483 2.3750 H 1 UNK 0.0327
29 H6 0.7169 0.2382 2.5832 H 1 UNK 0.0327
30 H7 1.5198 1.2619 -2.3898 H 1 UNK 0.0368
31 H8 2.0119 2.3500 -1.0620 H 1 UNK 0.0368
32 H9 1.8814 1.8887 1.4165 H 1 UNK 0.0815
33 H10 3.0810 1.1277 2.4697 H 1 UNK 0.0815
34 H11 0.1228 -3.6703 0.2876 H 1 UNK 0.0675
35 H12 1.5765 -1.5711 -2.5264 H 1 UNK 0.0575
36 H13 -0.2768 -2.9837 -2.2691 H 1 UNK 0.0596
37 H14 3.7277 2.6838 -0.0368 H 1 UNK 0.0778
38 H15 4.9076 1.5150 -0.5799 H 1 UNK 0.0778
39 H16 4.8302 1.9585 1.1084 H 1 UNK 0.0778
40 H17 -0.5935 3.0513 -1.7807 H 1 UNK 0.0622
41 H18 -2.8635 2.7559 -0.9611 H 1 UNK 0.0655
42 H19 -5.6872 1.4571 0.4605 H 1 UNK 0.0660
43 H20 -4.7509 1.7635 -0.9826 H 1 UNK 0.0660
44 H21 -4.4676 2.7083 0.4596 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 8 1
2 1 16 1
3 2 14 1
4 3 20 1
5 3 22 1
6 4 7 1
7 4 12 1
8 4 18 1
9 5 6 1
10 5 8 1
11 5 9 1
12 5 10 1
13 6 7 1
14 6 15 1
15 7 11 1
16 8 14 1
17 9 12 1
18 10 13 ar
19 10 16 ar
20 11 13 1
21 13 19 ar
22 14 17 1
23 15 17 2
24 16 20 ar
25 19 21 ar
26 20 21 ar
27 2 23 1
28 4 24 1
29 6 25 1
30 7 26 1
31 8 27 1
32 9 28 1
33 9 29 1
34 11 30 1
35 11 31 1
36 12 32 1
37 12 33 1
38 14 34 1
39 15 35 1
40 17 36 1
41 18 37 1
42 18 38 1
43 18 39 1
44 19 40 1
45 21 41 1
46 22 42 1
47 22 43 1
48 22 44 1
@<TRIPOS>MOLECULE
FDBD00205
62 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.4365 -0.4241 -1.2130 S.3 1 UNK -0.1275
2 O -3.9227 2.3296 2.1918 O.2 1 UNK -0.2734
3 O1 -7.7231 0.5873 0.9740 O.co2 1 UNK -0.5478
4 O2 -7.1242 2.2062 -0.5147 O.co2 1 UNK -0.5478
5 O3 -0.0858 1.0010 -1.2188 O.2 1 UNK -0.2734
6 O4 2.8090 -0.6899 2.3564 O.2 1 UNK -0.2522
7 O5 3.7074 0.7396 -1.5127 O.2 1 UNK -0.2645
8 O6 6.2015 0.5452 -2.2873 O.2 1 UNK -0.2649
9 N -4.5112 1.5817 0.0320 N.am 1 UNK -0.2761
10 N1 -1.4387 0.9922 0.6641 N.am 1 UNK -0.2999
11 N2 1.9311 -0.1236 0.3070 N.am 1 UNK -0.2836
12 N3 4.2728 -0.0111 0.6545 N.am 1 UNK -0.2167
13 N4 6.9155 0.7194 -0.0726 N.am 1 UNK -0.2925
14 C -3.4256 1.3843 -0.9333 C.3 1 UNK 0.1003
15 C1 -5.2761 -0.4957 -0.9301 C.3 1 UNK 0.0366
16 C2 -5.5147 0.5475 0.1827 C.3 1 UNK 0.0807
17 C3 -2.4631 1.9122 0.1394 C.3 1 UNK 0.1277
18 C4 -3.7117 2.0542 1.0324 C.2 1 UNK 0.2401
19 C5 -5.6533 -1.9035 -0.4650 C.3 1 UNK -0.0486
20 C6 -5.9711 -0.1777 -2.2609 C.3 1 UNK -0.0486
21 C7 -6.8499 1.2202 0.1529 C.2 1 UNK 0.0635
22 C8 -0.3246 0.6144 -0.0762 C.2 1 UNK 0.2386
23 C9 0.5559 -0.3816 0.6674 C.3 1 UNK 0.1261
24 C10 0.1558 -1.8096 0.3789 C.ar 1 UNK -0.0184
25 C11 2.9843 -0.3003 1.1981 C.2 1 UNK 0.3098
26 C12 -0.7921 -2.4441 1.1818 C.ar 1 UNK -0.0563
27 C13 0.7339 -2.4936 -0.6907 C.ar 1 UNK -0.0563
28 C14 5.4186 -0.3283 1.5043 C.3 1 UNK 0.0401
29 C15 6.5119 0.7006 1.3194 C.3 1 UNK 0.0314
30 C16 4.5336 0.4358 -0.6583 C.2 1 UNK 0.3091
31 C17 -1.1619 -3.7624 0.9155 C.ar 1 UNK -0.0614
32 C18 0.3640 -3.8119 -0.9570 C.ar 1 UNK -0.0614
33 C19 5.9789 0.5656 -1.0819 C.2 1 UNK 0.3022
34 C20 8.3119 0.9894 -0.3717 C.3 1 UNK 0.0123
35 C21 -0.5839 -4.4462 -0.1539 C.ar 1 UNK -0.0617
36 C22 8.5839 2.4772 -0.4546 C.3 1 UNK -0.0493
37 H -1.5475 0.6314 1.5736 H 1 UNK 0.1496
38 H1 2.1304 0.1895 -0.6049 H 1 UNK 0.1513
39 H2 -3.3284 1.7995 -1.9146 H 1 UNK 0.0640
40 H3 -5.4646 0.0129 1.1082 H 1 UNK 0.0576
41 H4 -1.7859 2.7121 -0.0765 H 1 UNK 0.0622
42 H5 -5.1642 -2.1156 0.4627 H 1 UNK 0.0244
43 H6 -5.3463 -2.6166 -1.2013 H 1 UNK 0.0244
44 H7 -6.7132 -1.9629 -0.3312 H 1 UNK 0.0244
45 H8 -5.7012 0.8081 -2.5776 H 1 UNK 0.0244
46 H9 -7.0318 -0.2329 -2.1314 H 1 UNK 0.0244
47 H10 -5.6648 -0.8866 -3.0015 H 1 UNK 0.0244
48 H11 0.4322 -0.2535 1.7225 H 1 UNK 0.0646
49 H12 -1.2199 -1.9381 1.9730 H 1 UNK 0.0621
50 H13 1.4352 -2.0243 -1.2849 H 1 UNK 0.0621
51 H14 5.7956 -1.2947 1.2418 H 1 UNK 0.0485
52 H15 5.1049 -0.3219 2.5272 H 1 UNK 0.0485
53 H16 6.1460 1.6663 1.5994 H 1 UNK 0.0480
54 H17 7.3507 0.4495 1.9344 H 1 UNK 0.0480
55 H18 -1.8631 -4.2318 1.5097 H 1 UNK 0.0618
56 H19 0.7916 -4.3180 -1.7482 H 1 UNK 0.0618
57 H20 8.5603 0.5377 -1.3093 H 1 UNK 0.0462
58 H21 8.9092 0.5822 0.4172 H 1 UNK 0.0462
59 H22 -0.8575 -5.4215 -0.3510 H 1 UNK 0.0618
60 H23 7.9950 2.9043 -1.2393 H 1 UNK 0.0245
61 H24 9.6216 2.6392 -0.6589 H 1 UNK 0.0245
62 H25 8.3272 2.9391 0.4758 H 1 UNK 0.0245
@<TRIPOS>BOND
1 1 14 1
2 1 15 1
3 2 18 2
4 3 21 ar
5 4 21 ar
6 5 22 2
7 6 25 2
8 7 30 2
9 8 33 2
10 9 14 1
11 9 16 1
12 9 18 am
13 10 17 1
14 10 22 am
15 11 23 1
16 11 25 am
17 12 25 am
18 12 28 1
19 12 30 am
20 13 29 1
21 13 33 am
22 13 34 1
23 14 17 1
24 15 16 1
25 15 19 1
26 15 20 1
27 16 21 1
28 17 18 1
29 22 23 1
30 23 24 1
31 24 26 ar
32 24 27 ar
33 26 31 ar
34 27 32 ar
35 28 29 1
36 30 33 1
37 31 35 ar
38 32 35 ar
39 34 36 1
40 10 37 1
41 11 38 1
42 14 39 1
43 16 40 1
44 17 41 1
45 19 42 1
46 19 43 1
47 19 44 1
48 20 45 1
49 20 46 1
50 20 47 1
51 23 48 1
52 26 49 1
53 27 50 1
54 28 51 1
55 28 52 1
56 29 53 1
57 29 54 1
58 31 55 1
59 32 56 1
60 34 57 1
61 34 58 1
62 35 59 1
63 36 60 1
64 36 61 1
65 36 62 1
@<TRIPOS>MOLECULE
FDBD00206
96 103 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.4666 2.4629 0.7693 O.3 1 UNK -0.2988
2 O1 -1.4410 0.2012 1.4117 O.3 1 UNK -0.3481
3 O2 -5.6586 -1.0090 1.2232 O.2 1 UNK -0.2735
4 O3 -2.6889 1.6077 -2.4173 O.2 1 UNK -0.2704
5 O4 1.3613 3.4968 0.0203 O.2 1 UNK -0.2752
6 N -2.9409 1.0014 -0.1663 N.am 1 UNK -0.2335
7 N1 -4.3076 0.5805 2.1914 N.am 1 UNK -0.2900
8 N2 4.7181 1.7916 -1.8733 N.4 1 UNK 0.2360
9 N3 -0.0350 1.9557 -1.0260 N.am 1 UNK -0.2799
10 N4 7.5228 -2.7014 0.9928 N.4 1 UNK 0.2296
11 C -3.3211 1.6464 2.0946 C.3 1 UNK 0.0987
12 C1 -2.2606 1.3082 1.0624 C.3 1 UNK 0.2691
13 C2 3.9114 -0.2187 -0.5916 C.3 1 UNK 0.0062
14 C3 5.1200 0.7811 -0.8633 C.3 1 UNK -0.0175
15 C4 -2.8811 1.8696 3.5410 C.3 1 UNK -0.0261
16 C5 -4.0511 0.0555 -0.2227 C.3 1 UNK 0.1076
17 C6 -1.2916 2.5433 -0.6518 C.3 1 UNK 0.2150
18 C7 2.3396 1.6631 -1.1571 C.3 1 UNK 0.0759
19 C8 2.6677 0.5639 -0.1510 C.3 1 UNK -0.0288
20 C9 -4.7890 0.4275 3.5556 C.3 1 UNK 0.0154
21 C10 -4.1738 1.5997 4.3113 C.3 1 UNK -0.0352
22 C11 -4.7519 -0.1781 1.1270 C.2 1 UNK 0.2367
23 C12 -2.3973 1.6921 -1.2343 C.2 1 UNK 0.2707
24 C13 3.5496 2.5612 -1.4121 C.3 1 UNK -0.0205
25 C14 6.4420 0.0219 -1.2683 C.3 1 UNK -0.0013
26 C15 4.3118 -1.3094 0.3879 C.3 1 UNK -0.0247
27 C16 -3.5853 -1.2828 -0.7955 C.3 1 UNK -0.0227
28 C17 1.1891 2.4858 -0.6558 C.2 1 UNK 0.2236
29 C18 5.6673 -1.6597 0.4224 C.3 1 UNK 0.0131
30 C19 6.7232 -1.0895 -0.3158 C.3 1 UNK 0.0124
31 C20 -1.3874 3.9921 -1.0923 C.3 1 UNK -0.0096
32 C21 5.7987 2.7239 -2.2082 C.3 1 UNK -0.0428
33 C22 6.1665 -2.6611 1.2334 C.3 1 UNK -0.0190
34 C23 3.4619 -2.0609 1.2100 C.3 1 UNK -0.0491
35 C24 7.8699 -1.7534 0.0519 C.3 1 UNK -0.0299
36 C25 -4.7285 -2.0581 -1.3891 C.3 1 UNK -0.0389
37 C26 5.3327 -3.3991 2.0721 C.3 1 UNK -0.0094
38 C27 3.9666 -3.0770 2.0378 C.3 1 UNK -0.0477
39 C28 -5.4480 -2.9377 -0.5904 C.3 1 UNK -0.0501
40 C29 -5.0519 -1.8852 -2.7287 C.3 1 UNK -0.0501
41 C30 -6.5088 -3.6570 -1.1408 C.3 1 UNK -0.0528
42 C31 -6.1129 -2.6045 -3.2791 C.3 1 UNK -0.0528
43 C32 -6.8413 -3.4904 -2.4850 C.3 1 UNK -0.0530
44 H -0.7909 0.0457 0.7088 H 1 UNK 0.2145
45 H1 4.4818 1.2663 -2.7151 H 1 UNK 0.2034
46 H2 -0.0450 1.1366 -1.5720 H 1 UNK 0.1519
47 H3 7.7760 -3.6271 0.6473 H 1 UNK 0.2016
48 H4 8.0202 -2.5049 1.8614 H 1 UNK 0.2016
49 H5 -3.6772 2.5795 1.7105 H 1 UNK 0.0572
50 H6 3.6580 -0.7214 -1.5015 H 1 UNK 0.0358
51 H7 5.3484 1.2911 0.0492 H 1 UNK 0.0854
52 H8 -2.5398 2.8722 3.6933 H 1 UNK 0.0286
53 H9 -2.0616 1.2514 3.8431 H 1 UNK 0.0286
54 H10 -4.7768 0.5069 -0.8665 H 1 UNK 0.0598
55 H11 2.0708 1.1980 -2.0825 H 1 UNK 0.0447
56 H12 2.8515 1.0065 0.8057 H 1 UNK 0.0279
57 H13 1.8386 -0.1101 -0.0943 H 1 UNK 0.0279
58 H14 -4.4618 -0.5032 3.9700 H 1 UNK 0.0465
59 H15 -5.8575 0.4230 3.6118 H 1 UNK 0.0465
60 H16 -4.8195 2.4526 4.2886 H 1 UNK 0.0281
61 H17 -4.0098 1.3919 5.3480 H 1 UNK 0.0281
62 H18 3.2935 3.2825 -2.1598 H 1 UNK 0.0822
63 H19 3.8093 3.0371 -0.4896 H 1 UNK 0.0822
64 H20 7.2606 0.7108 -1.2560 H 1 UNK 0.0324
65 H21 6.3170 -0.3881 -2.2487 H 1 UNK 0.0324
66 H22 3.4684 -0.7162 0.6737 H 1 UNK 0.0310
67 H23 -3.1434 -1.8613 -0.0113 H 1 UNK 0.0291
68 H24 -2.8754 -1.0860 -1.5715 H 1 UNK 0.0291
69 H25 4.7327 -1.2029 0.1719 H 1 UNK 0.0363
70 H26 7.2023 -0.4374 -1.0159 H 1 UNK 0.0359
71 H27 -0.5865 4.5513 -0.6557 H 1 UNK 0.0279
72 H28 -2.3233 4.4008 -0.7730 H 1 UNK 0.0279
73 H29 -1.3200 4.0458 -2.1588 H 1 UNK 0.0279
74 H30 6.0651 3.2882 -1.3390 H 1 UNK 0.0778
75 H31 5.4695 3.3896 -2.9785 H 1 UNK 0.0778
76 H32 6.6502 2.1744 -2.5515 H 1 UNK 0.0778
77 H33 6.0518 -3.4275 1.9712 H 1 UNK 0.0853
78 H34 2.7449 -2.5231 0.5641 H 1 UNK 0.0268
79 H35 3.1148 -1.3346 1.9150 H 1 UNK 0.0268
80 H36 8.3049 -2.2296 -0.8019 H 1 UNK 0.0817
81 H37 8.5859 -1.0688 0.4563 H 1 UNK 0.0817
82 H38 -5.5179 -2.6297 -1.8307 H 1 UNK 0.0301
83 H39 5.6748 -3.2587 3.0762 H 1 UNK 0.0320
84 H40 5.3952 -4.4070 1.7184 H 1 UNK 0.0320
85 H41 3.4545 -3.9737 1.7575 H 1 UNK 0.0267
86 H42 3.8071 -2.6707 3.0147 H 1 UNK 0.0267
87 H43 -5.8480 -2.3652 0.2203 H 1 UNK 0.0268
88 H44 -4.7330 -3.6948 -0.3445 H 1 UNK 0.0268
89 H45 -4.1791 -2.1369 -3.2942 H 1 UNK 0.0268
90 H46 -5.3859 -0.8698 -2.7768 H 1 UNK 0.0268
91 H47 -7.3803 -3.4048 -0.5735 H 1 UNK 0.0265
92 H48 -6.1685 -4.6704 -1.0954 H 1 UNK 0.0265
93 H49 -5.7113 -3.1753 -4.0901 H 1 UNK 0.0265
94 H50 -6.8272 -1.8447 -3.5186 H 1 UNK 0.0265
95 H51 -7.8600 -3.1643 -2.5131 H 1 UNK 0.0265
96 H52 -6.6184 -4.4451 -2.9136 H 1 UNK 0.0265
@<TRIPOS>BOND
1 1 12 1
2 1 17 1
3 2 12 1
4 3 22 2
5 4 23 2
6 5 28 2
7 6 12 1
8 6 16 1
9 6 23 am
10 7 11 1
11 7 20 1
12 7 22 am
13 8 14 1
14 8 24 1
15 8 32 1
16 9 17 1
17 9 28 am
18 10 33 1
19 10 35 1
20 11 12 1
21 11 15 1
22 13 14 1
23 13 19 1
24 13 26 1
25 14 25 1
26 15 21 1
27 16 22 1
28 16 27 1
29 17 23 1
30 17 31 1
31 18 19 1
32 18 24 1
33 18 28 1
34 20 21 1
35 25 30 1
36 26 29 1
37 26 34 1
38 27 36 1
39 29 30 1
40 29 33 1
41 30 35 1
42 33 37 1
43 34 38 1
44 36 39 1
45 36 40 1
46 37 38 1
47 39 41 1
48 40 42 1
49 41 43 1
50 42 43 1
51 2 44 1
52 8 45 1
53 9 46 1
54 10 47 1
55 10 48 1
56 11 49 1
57 13 50 1
58 14 51 1
59 15 52 1
60 15 53 1
61 16 54 1
62 18 55 1
63 19 56 1
64 19 57 1
65 20 58 1
66 20 59 1
67 21 60 1
68 21 61 1
69 24 62 1
70 24 63 1
71 25 64 1
72 25 65 1
73 26 66 1
74 27 67 1
75 27 68 1
76 29 69 1
77 30 70 1
78 31 71 1
79 31 72 1
80 31 73 1
81 32 74 1
82 32 75 1
83 32 76 1
84 33 77 1
85 34 78 1
86 34 79 1
87 35 80 1
88 35 81 1
89 36 82 1
90 37 83 1
91 37 84 1
92 38 85 1
93 38 86 1
94 39 87 1
95 39 88 1
96 40 89 1
97 40 90 1
98 41 91 1
99 41 92 1
100 42 93 1
101 42 94 1
102 43 95 1
103 43 96 1
@<TRIPOS>MOLECULE
FDBD00207
45 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 2.9255 -2.2076 -0.6183 N.4 1 UNK 0.2311
2 C -1.8781 0.8302 -1.7939 C.3 1 UNK -0.0231
3 C1 -0.3777 1.0834 -1.9473 C.3 1 UNK -0.0231
4 C2 -0.2112 -0.2046 0.6322 C.2 1 UNK -0.0140
5 C3 -2.3555 -0.1607 -0.7469 C.ar 1 UNK -0.0393
6 C4 0.1917 1.8189 -0.7614 C.ar 1 UNK -0.0393
7 C5 -1.6077 -0.6335 0.3543 C.ar 1 UNK -0.0144
8 C6 0.2660 1.1871 0.4911 C.ar 1 UNK -0.0144
9 C7 0.7175 -1.1310 0.9399 C.2 1 UNK -0.0707
10 C8 2.1469 -0.8064 1.2359 C.3 1 UNK 0.0065
11 C9 -3.6907 -0.5987 -0.8950 C.ar 1 UNK -0.0580
12 C10 0.6453 3.1390 -0.8944 C.ar 1 UNK -0.0580
13 C11 -2.2287 -1.5144 1.2674 C.ar 1 UNK -0.0538
14 C12 0.7849 1.8854 1.5923 C.ar 1 UNK -0.0538
15 C13 3.0670 -1.9499 0.8104 C.3 1 UNK -0.0289
16 C14 -4.2775 -1.4823 0.0085 C.ar 1 UNK -0.0615
17 C15 1.1637 3.8236 0.2047 C.ar 1 UNK -0.0615
18 C16 -3.5454 -1.9393 1.0930 C.ar 1 UNK -0.0612
19 C17 1.2324 3.1981 1.4466 C.ar 1 UNK -0.0612
20 C18 3.7758 -3.3271 -1.0263 C.3 1 UNK -0.0433
21 C19 3.2559 -1.0103 -1.3928 C.3 1 UNK -0.0433
22 H 1.9533 -2.4549 -0.8030 H 1 UNK 0.2028
23 H1 -2.2355 0.4823 -2.7405 H 1 UNK 0.0316
24 H2 -2.2625 1.7686 -1.4524 H 1 UNK 0.0316
25 H3 -0.2137 1.6680 -2.8284 H 1 UNK 0.0316
26 H4 0.1134 0.1353 -2.0168 H 1 UNK 0.0316
27 H5 0.4259 -2.1204 0.9732 H 1 UNK 0.0580
28 H6 2.2577 -0.6407 2.2872 H 1 UNK 0.0359
29 H7 2.4179 0.0716 0.6876 H 1 UNK 0.0359
30 H8 -4.2462 -0.2549 -1.6939 H 1 UNK 0.0620
31 H9 0.5952 3.6076 -1.8125 H 1 UNK 0.0620
32 H10 -1.6949 -1.8518 2.0836 H 1 UNK 0.0624
33 H11 0.8356 1.4251 2.5146 H 1 UNK 0.0624
34 H12 4.0816 -1.6844 1.0225 H 1 UNK 0.0817
35 H13 2.7987 -2.8329 1.3519 H 1 UNK 0.0817
36 H14 -5.2514 -1.7946 -0.1290 H 1 UNK 0.0618
37 H15 1.4966 4.7945 0.0973 H 1 UNK 0.0618
38 H16 -3.9730 -2.5915 1.7688 H 1 UNK 0.0618
39 H17 1.6146 3.7060 2.2596 H 1 UNK 0.0618
40 H18 4.8007 -3.0833 -0.8389 H 1 UNK 0.0777
41 H19 3.6394 -3.5165 -2.0705 H 1 UNK 0.0777
42 H20 3.5088 -4.1998 -0.4677 H 1 UNK 0.0777
43 H21 4.2742 -0.7371 -1.2101 H 1 UNK 0.0777
44 H22 2.6129 -0.2070 -1.0993 H 1 UNK 0.0777
45 H23 3.1222 -1.2116 -2.4351 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 15 1
2 1 20 1
3 1 21 1
4 2 3 1
5 2 5 1
6 3 6 1
7 4 7 1
8 4 8 1
9 4 9 2
10 5 7 ar
11 5 11 ar
12 6 8 ar
13 6 12 ar
14 7 13 ar
15 8 14 ar
16 9 10 1
17 10 15 1
18 11 16 ar
19 12 17 ar
20 13 18 ar
21 14 19 ar
22 16 18 ar
23 17 19 ar
24 1 22 1
25 2 23 1
26 2 24 1
27 3 25 1
28 3 26 1
29 9 27 1
30 10 28 1
31 10 29 1
32 11 30 1
33 12 31 1
34 13 32 1
35 14 33 1
36 15 34 1
37 15 35 1
38 16 36 1
39 17 37 1
40 18 38 1
41 19 39 1
42 20 40 1
43 20 41 1
44 20 42 1
45 21 43 1
46 21 44 1
47 21 45 1
@<TRIPOS>MOLECULE
FDBD00208
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -2.4203 -2.4243 0.3137 F 1 UNK -0.1884
2 O 1.6036 -0.1778 -0.9945 O.3 1 UNK -0.3117
3 O1 3.8013 1.6395 0.1191 O.3 1 UNK -0.3888
4 O2 2.3458 -2.8499 -0.5906 O.3 1 UNK -0.3924
5 O3 -1.1944 2.7961 -0.3858 O.2 1 UNK -0.1526
6 O4 -4.3515 -0.5123 0.2368 O.2 1 UNK -0.2110
7 N -0.4545 0.5874 -0.1861 N.am 1 UNK -0.0467
8 N1 -2.7653 1.1490 -0.0768 N.am 1 UNK -0.0464
9 C 3.0303 0.6066 0.7290 C.3 1 UNK 0.0922
10 C1 0.9367 0.9034 -0.3279 C.3 1 UNK 0.2711
11 C2 1.6331 1.1110 1.0072 C.3 1 UNK 0.0654
12 C3 2.7976 -0.5222 -0.2655 C.3 1 UNK 0.1143
13 C4 2.5626 -1.8674 0.4093 C.3 1 UNK 0.0731
14 C5 -1.4442 1.5989 -0.2287 C.2 1 UNK 0.6666
15 C6 -0.8167 -0.7412 -0.0040 C.2 1 UNK 0.2215
16 C7 -2.0807 -1.1346 0.1374 C.2 1 UNK 0.2992
17 C8 -3.1836 -0.1620 0.1073 C.2 1 UNK 0.4555
18 H 3.9458 2.3551 0.7578 H 1 UNK 0.2099
19 H1 2.1950 -3.7111 -0.1704 H 1 UNK 0.2095
20 H2 -3.4699 1.8360 -0.1037 H 1 UNK 0.4575
21 H3 3.5561 0.2964 1.6078 H 1 UNK 0.0623
22 H4 0.9883 1.8150 -0.8858 H 1 UNK 0.1411
23 H5 1.6428 2.1452 1.2816 H 1 UNK 0.0382
24 H6 1.1528 0.6097 1.8214 H 1 UNK 0.0382
25 H7 3.6657 -0.6241 -0.8828 H 1 UNK 0.0647
26 H8 3.4198 -2.1314 0.9928 H 1 UNK 0.0584
27 H9 1.7083 -1.8075 1.0508 H 1 UNK 0.0584
28 H10 -0.0724 -1.4556 0.0229 H 1 UNK 0.1408
@<TRIPOS>BOND
1 1 16 1
2 2 10 1
3 2 12 1
4 3 9 1
5 4 13 1
6 5 14 2
7 6 17 2
8 7 10 1
9 7 14 am
10 7 15 1
11 8 14 am
12 8 17 am
13 9 11 1
14 9 12 1
15 10 11 1
16 12 13 1
17 15 16 2
18 16 17 1
19 3 18 1
20 4 19 1
21 8 20 1
22 9 21 1
23 10 22 1
24 11 23 1
25 11 24 1
26 12 25 1
27 13 26 1
28 13 27 1
29 15 28 1
@<TRIPOS>MOLECULE
FDBD00209
32 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.9774 0.7272 2.5337 O.2 1 UNK -0.2867
2 O1 -2.6151 2.8978 -0.9622 O.3 1 UNK -0.5032
3 O2 -4.1665 0.6166 -1.0593 O.3 1 UNK -0.5018
4 O3 -2.7562 -2.8526 0.5331 O.2 1 UNK -0.3960
5 O4 -4.3612 -1.7694 -0.5012 O.2 1 UNK -0.1299
6 N -3.2267 -1.8045 0.0313 N.4 1 UNK 0.0097
7 C -0.4428 0.5106 0.6879 C.ar 1 UNK 0.0281
8 C1 2.1154 0.1659 0.5689 C.ar 1 UNK 0.0223
9 C2 0.9102 0.4770 1.3211 C.2 1 UNK 0.1933
10 C3 -1.1849 -0.6470 0.6595 C.ar 1 UNK -0.0169
11 C4 -0.8914 1.6983 0.1587 C.ar 1 UNK -0.0056
12 C5 -2.4478 -0.6151 0.0681 C.ar 1 UNK 0.1671
13 C6 -2.1544 1.7301 -0.4327 C.ar 1 UNK 0.1612
14 C7 4.4275 -0.4301 -0.8739 C.ar 1 UNK -0.0504
15 C8 2.0333 -0.1152 -0.7948 C.ar 1 UNK -0.0507
16 C9 3.3534 0.1490 1.2113 C.ar 1 UNK -0.0507
17 C10 -2.9326 0.5733 -0.4780 C.ar 1 UNK 0.1889
18 C11 3.1894 -0.4133 -1.5161 C.ar 1 UNK -0.0582
19 C12 4.5095 -0.1490 0.4899 C.ar 1 UNK -0.0582
20 C13 5.6635 -0.7497 -1.6453 C.3 1 UNK -0.0397
21 H -2.0849 3.6696 -0.9269 H 1 UNK 0.2923
22 H1 -4.6955 -0.1560 -1.0938 H 1 UNK 0.2924
23 H2 -3.2561 -3.6449 0.5173 H 1 UNK 0.3292
24 H3 -0.8154 -1.5202 1.0669 H 1 UNK 0.0649
25 H4 -0.3063 2.5475 0.1983 H 1 UNK 0.0662
26 H5 1.1173 -0.1026 -1.2701 H 1 UNK 0.0625
27 H6 3.4140 0.3570 2.2203 H 1 UNK 0.0625
28 H7 3.1287 -0.6215 -2.5251 H 1 UNK 0.0620
29 H8 5.4255 -0.1615 0.9652 H 1 UNK 0.0620
30 H9 5.4078 -0.9361 -2.6674 H 1 UNK 0.0278
31 H10 6.1285 -1.6192 -1.2297 H 1 UNK 0.0278
32 H11 6.3409 0.0769 -1.5921 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 9 2
2 2 13 1
3 3 17 1
4 4 6 1
5 5 6 2
6 6 12 1
7 7 9 1
8 7 10 ar
9 7 11 ar
10 8 9 1
11 8 15 ar
12 8 16 ar
13 10 12 ar
14 11 13 ar
15 12 17 ar
16 13 17 ar
17 14 18 ar
18 14 19 ar
19 14 20 1
20 15 18 ar
21 16 19 ar
22 2 21 1
23 3 22 1
24 4 23 1
25 10 24 1
26 11 25 1
27 15 26 1
28 16 27 1
29 18 28 1
30 19 29 1
31 20 30 1
32 20 31 1
33 20 32 1
@<TRIPOS>MOLECULE
FDBD00210
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 0.8876 0.4320 1.2836 F 1 UNK -0.2377
2 O -3.4117 0.0954 2.0067 O.3 1 UNK -0.3805
3 O1 -0.2900 1.9839 -1.7377 O.3 1 UNK -0.3886
4 O2 -5.5434 -0.0474 -0.6657 O.2 1 UNK -0.2946
5 O3 5.7184 0.7061 1.5535 O.2 1 UNK -0.2879
6 C -2.2918 0.1712 -0.1814 C.3 1 UNK 0.0092
7 C1 -1.3352 -0.9691 0.2324 C.3 1 UNK -0.0266
8 C2 0.0341 -0.8991 -0.4612 C.3 1 UNK 0.0005
9 C3 0.7255 0.4552 -0.0930 C.3 1 UNK 0.1526
10 C4 -3.5493 -0.2447 0.6300 C.3 1 UNK 0.1289
11 C5 -1.6288 1.5007 0.2284 C.3 1 UNK -0.0151
12 C6 -0.2077 1.6765 -0.3546 C.3 1 UNK 0.0910
13 C7 -2.1874 -2.2241 0.0602 C.3 1 UNK -0.0462
14 C8 2.1842 0.5555 -0.6895 C.3 1 UNK 0.0445
15 C9 -3.6034 -1.7825 0.4845 C.3 1 UNK -0.0163
16 C10 0.9046 -2.1000 -0.0495 C.3 1 UNK -0.0406
17 C11 2.3213 -2.0274 -0.6361 C.3 1 UNK -0.0210
18 C12 -2.6280 0.1714 -1.6987 C.3 1 UNK -0.0562
19 C13 2.9600 -0.6994 -0.2369 C.2 1 UNK -0.0504
20 C14 -4.8189 0.4302 0.2060 C.2 1 UNK 0.1621
21 C15 2.2312 0.6237 -2.2343 C.3 1 UNK -0.0493
22 C16 2.8520 1.8337 -0.2010 C.2 1 UNK -0.0674
23 C17 3.0922 -3.2975 -0.2495 C.3 1 UNK -0.0587
24 C18 4.0929 -0.6256 0.4839 C.2 1 UNK -0.0145
25 C19 3.9764 1.8974 0.5165 C.2 1 UNK -0.0180
26 C20 -5.1646 1.7194 0.9007 C.3 1 UNK -0.0031
27 C21 4.6798 0.6644 0.9025 C.2 1 UNK 0.1787
28 H -2.6036 -0.3082 2.3602 H 1 UNK 0.2108
29 H1 0.6038 2.0931 -2.0984 H 1 UNK 0.2099
30 H2 -0.9874 -0.9225 1.2432 H 1 UNK 0.0311
31 H3 -0.0952 -0.9435 -1.5224 H 1 UNK 0.0336
32 H4 -1.5652 1.5343 1.2960 H 1 UNK 0.0297
33 H5 -2.2336 2.2920 -0.1628 H 1 UNK 0.0297
34 H6 0.2478 2.4951 0.1623 H 1 UNK 0.0626
35 H7 -1.8318 -3.0133 0.6892 H 1 UNK 0.0269
36 H8 -2.1594 -2.6040 -0.9397 H 1 UNK 0.0269
37 H9 -4.3178 -2.0596 -0.2623 H 1 UNK 0.0297
38 H10 -3.9003 -2.2508 1.3996 H 1 UNK 0.0297
39 H11 0.4359 -2.9979 -0.3945 H 1 UNK 0.0275
40 H12 0.9931 -2.0872 1.0168 H 1 UNK 0.0275
41 H13 2.3242 -2.0217 -1.7061 H 1 UNK 0.0343
42 H14 -3.0867 -0.7586 -1.9625 H 1 UNK 0.0236
43 H15 -1.7280 0.2980 -2.2634 H 1 UNK 0.0236
44 H16 -3.3007 0.9749 -1.9148 H 1 UNK 0.0236
45 H17 1.7739 -0.2526 -2.6441 H 1 UNK 0.0242
46 H18 3.2495 0.6792 -2.5580 H 1 UNK 0.0242
47 H19 1.7027 1.4917 -2.5692 H 1 UNK 0.0242
48 H20 2.3968 2.7271 -0.4453 H 1 UNK 0.0583
49 H21 3.1350 -3.3781 0.8166 H 1 UNK 0.0235
50 H22 4.0857 -3.2455 -0.6434 H 1 UNK 0.0235
51 H23 2.5932 -4.1541 -0.6522 H 1 UNK 0.0235
52 H24 4.5691 -1.5004 0.7542 H 1 UNK 0.0656
53 H25 4.3533 2.8149 0.8013 H 1 UNK 0.0653
54 H26 -6.0864 2.0983 0.5114 H 1 UNK 0.0307
55 H27 -4.3862 2.4344 0.7338 H 1 UNK 0.0307
56 H28 -5.2670 1.5423 1.9510 H 1 UNK 0.0307
@<TRIPOS>BOND
1 1 9 1
2 2 10 1
3 3 12 1
4 4 20 2
5 5 27 2
6 6 7 1
7 6 10 1
8 6 11 1
9 6 18 1
10 7 8 1
11 7 13 1
12 8 9 1
13 8 16 1
14 9 12 1
15 9 14 1
16 10 15 1
17 10 20 1
18 11 12 1
19 13 15 1
20 14 19 1
21 14 21 1
22 14 22 1
23 16 17 1
24 17 19 1
25 17 23 1
26 19 24 2
27 20 26 1
28 22 25 2
29 24 27 1
30 25 27 1
31 2 28 1
32 3 29 1
33 7 30 1
34 8 31 1
35 11 32 1
36 11 33 1
37 12 34 1
38 13 35 1
39 13 36 1
40 15 37 1
41 15 38 1
42 16 39 1
43 16 40 1
44 17 41 1
45 18 42 1
46 18 43 1
47 18 44 1
48 21 45 1
49 21 46 1
50 21 47 1
51 22 48 1
52 23 49 1
53 23 50 1
54 23 51 1
55 24 52 1
56 25 53 1
57 26 54 1
58 26 55 1
59 26 56 1
@<TRIPOS>MOLECULE
FDBD00212
28 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.1561 -1.5948 0.9875 O.3 1 UNK -0.3865
2 H 2.4015 -2.2030 0.9476 H 1 UNK 0.2100
3 C 2.9960 -0.5708 0.0012 C.3 1 UNK 0.1123
4 H1 2.9590 -1.0212 -0.9687 H 1 UNK 0.0647
5 C1 4.1911 0.4021 0.0562 C.3 1 UNK 0.1199
6 H2 4.0465 1.1695 -0.6753 H 1 UNK 0.0652
7 C2 5.5014 -0.3467 -0.2585 C.3 1 UNK 0.1842
8 H3 5.6538 -1.1076 0.4782 H 1 UNK 0.0739
9 C3 6.6570 0.6120 -0.2201 C.2 1 UNK 0.3866
10 O1 6.8890 1.3119 -1.2424 O.co2 1 UNK -0.2433
11 O2 7.3441 0.6568 0.8345 O.co2 1 UNK -0.2433
12 O3 5.4182 -0.9640 -1.5469 O.3 1 UNK -0.3782
13 H4 4.6697 -1.5808 -1.5622 H 1 UNK 0.2106
14 O4 4.2728 0.9975 1.3550 O.3 1 UNK -0.3860
15 H5 3.4463 1.4671 1.5480 H 1 UNK 0.2100
16 C4 1.6806 0.1944 0.2495 C.3 1 UNK 0.1115
17 H6 1.7193 0.6484 1.2176 H 1 UNK 0.0647
18 C5 0.4855 -0.7784 0.2031 C.3 1 UNK 0.1065
19 H7 0.6538 -1.5683 0.9050 H 1 UNK 0.0643
20 C6 -0.8091 -0.0330 0.5785 C.3 1 UNK 0.0727
21 H8 -1.0265 0.7003 -0.1697 H 1 UNK 0.0584
22 H9 -0.6810 0.4484 1.5255 H 1 UNK 0.0584
23 O5 -1.8921 -0.9634 0.6603 O.3 1 UNK -0.3924
24 H10 -2.7062 -0.4920 0.8968 H 1 UNK 0.2095
25 O6 0.3589 -1.3406 -1.1063 O.3 1 UNK -0.3869
26 H11 1.1764 -1.8086 -1.3377 H 1 UNK 0.2100
27 O7 1.5186 1.2153 -0.7406 O.3 1 UNK -0.3865
28 H12 2.2739 1.8229 -0.7051 H 1 UNK 0.2100
@<TRIPOS>BOND
1 7 12 1
2 20 23 1
3 9 11 ar
4 9 10 ar
5 3 1 1
6 3 16 1
7 5 3 1
8 16 27 1
9 16 18 1
10 5 14 1
11 7 5 1
12 18 25 1
13 18 20 1
14 7 9 1
15 1 2 1
16 27 28 1
17 14 15 1
18 25 26 1
19 12 13 1
20 23 24 1
21 3 4 1
22 16 17 1
23 5 6 1
24 18 19 1
25 7 8 1
26 20 22 1
27 20 21 1
@<TRIPOS>MOLECULE
FDBD00213
41 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.9776 -0.4511 1.2518 O.3 1 UNK -0.4765
2 O1 -2.6189 -2.5568 -0.3366 O.2 1 UNK -0.2934
3 O2 -3.6587 1.8272 0.5391 O.3 1 UNK -0.5033
4 N 3.1415 0.1445 0.4790 N.4 1 UNK 0.2357
5 C 0.3589 -0.6703 0.6638 C.3 1 UNK 0.0561
6 C1 1.3411 -1.2844 -0.3401 C.3 1 UNK 0.0165
7 C2 2.3486 -0.1614 -0.7366 C.3 1 UNK -0.0132
8 C3 -0.9329 -1.4379 0.9850 C.3 1 UNK 0.1680
9 C4 1.1445 -0.2635 1.9289 C.3 1 UNK 0.0015
10 C5 -0.2871 0.5300 0.0681 C.ar 1 UNK 0.0121
11 C6 0.6319 -1.9473 -1.5276 C.3 1 UNK -0.0373
12 C7 1.6452 1.0773 -1.3957 C.3 1 UNK 0.0162
13 C8 2.3477 0.6415 1.6077 C.3 1 UNK -0.0309
14 C9 0.2860 1.4036 -0.8356 C.ar 1 UNK -0.0345
15 C10 -0.3701 -2.9819 -1.0280 C.3 1 UNK 0.0101
16 C11 -1.4219 -2.3260 -0.1620 C.2 1 UNK 0.1744
17 C12 -1.5951 0.6323 0.4959 C.ar 1 UNK 0.1668
18 C13 4.2962 0.9982 0.2213 C.3 1 UNK -0.0428
19 C14 -0.4937 2.4862 -1.2430 C.ar 1 UNK -0.0544
20 C15 -2.3770 1.6994 0.1178 C.ar 1 UNK 0.1588
21 C16 -1.8089 2.6402 -0.7533 C.ar 1 UNK -0.0162
22 H -4.0261 1.1915 1.1212 H 1 UNK 0.2923
23 H1 3.5020 -0.7654 0.7663 H 1 UNK 0.2033
24 H2 1.8806 -2.0966 0.1006 H 1 UNK 0.0366
25 H3 3.0111 -0.4877 -1.5109 H 1 UNK 0.0857
26 H4 -0.7251 -2.0764 1.8181 H 1 UNK 0.0823
27 H5 1.5004 -1.1495 2.4120 H 1 UNK 0.0327
28 H6 0.4809 0.2886 2.5611 H 1 UNK 0.0327
29 H7 1.3575 -2.4288 -2.1493 H 1 UNK 0.0274
30 H8 0.1122 -1.1983 -2.0878 H 1 UNK 0.0274
31 H9 1.5357 0.8803 -2.4417 H 1 UNK 0.0368
32 H10 2.2674 1.9227 -1.1882 H 1 UNK 0.0368
33 H11 1.9865 1.6198 1.3682 H 1 UNK 0.0815
34 H12 2.9822 0.6552 2.4692 H 1 UNK 0.0815
35 H13 0.1458 -3.7234 -0.4545 H 1 UNK 0.0343
36 H14 -0.8492 -3.4346 -1.8709 H 1 UNK 0.0343
37 H15 3.9619 1.9676 -0.0844 H 1 UNK 0.0778
38 H16 4.8934 0.5659 -0.5542 H 1 UNK 0.0778
39 H17 4.8802 1.0872 1.1135 H 1 UNK 0.0778
40 H18 -0.1076 3.1773 -1.9050 H 1 UNK 0.0622
41 H19 -2.3632 3.4614 -1.0421 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 8 1
2 1 17 1
3 2 16 2
4 3 20 1
5 4 7 1
6 4 13 1
7 4 18 1
8 5 6 1
9 5 8 1
10 5 9 1
11 5 10 1
12 6 7 1
13 6 11 1
14 7 12 1
15 8 16 1
16 9 13 1
17 10 14 ar
18 10 17 ar
19 11 15 1
20 12 14 1
21 14 19 ar
22 15 16 1
23 17 20 ar
24 19 21 ar
25 20 21 ar
26 3 22 1
27 4 23 1
28 6 24 1
29 7 25 1
30 8 26 1
31 9 27 1
32 9 28 1
33 11 29 1
34 11 30 1
35 12 31 1
36 12 32 1
37 13 33 1
38 13 34 1
39 15 35 1
40 15 36 1
41 18 37 1
42 18 38 1
43 18 39 1
44 19 40 1
45 21 41 1
@<TRIPOS>MOLECULE
FDBD00214
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -6.4605 -0.6873 -0.4755 Cl 1 UNK -0.0835
2 O 1.6618 -4.1996 0.1599 O.3 1 UNK -0.4951
3 O1 -1.0271 3.0552 0.2227 O.2 1 UNK -0.2136
4 O2 5.5709 1.9022 -0.5637 O.co2 1 UNK -0.5495
5 O3 4.1880 0.4661 -1.6527 O.co2 1 UNK -0.5495
6 N 0.1423 1.1175 0.2595 N.am 1 UNK -0.0963
7 C 2.3397 0.7090 0.5059 C.2 1 UNK 0.0378
8 C1 1.6822 -0.5348 0.3599 C.ar 1 UNK 0.0589
9 C2 0.3136 -0.2703 0.2111 C.ar 1 UNK 0.2175
10 C3 1.3848 1.6927 0.4484 C.2 1 UNK 0.1876
11 C4 3.7922 0.9126 0.6921 C.3 1 UNK 0.0187
12 C5 2.1383 -1.8696 0.3439 C.ar 1 UNK -0.0061
13 C6 -0.6059 -1.3224 0.0358 C.ar 1 UNK 0.0137
14 C7 1.6076 3.1540 0.5610 C.3 1 UNK 0.0210
15 C8 -1.0735 1.8304 0.1729 C.2 1 UNK 0.4210
16 C9 1.2229 -2.9103 0.1758 C.ar 1 UNK 0.1211
17 C10 -0.1304 -2.6377 0.0228 C.ar 1 UNK -0.0137
18 C11 -2.4023 1.2091 0.0123 C.ar 1 UNK 0.0897
19 C12 4.5066 1.0638 -0.6325 C.2 1 UNK 0.0463
20 C13 -3.1443 0.8612 1.1381 C.ar 1 UNK -0.0434
21 C14 -2.9085 0.9746 -1.2636 C.ar 1 UNK -0.0434
22 C15 -4.4008 0.2748 0.9871 C.ar 1 UNK -0.0425
23 C16 -4.1650 0.3881 -1.4146 C.ar 1 UNK -0.0425
24 C17 -4.9111 0.0381 -0.2893 C.ar 1 UNK 0.0410
25 C18 0.6783 -5.2172 -0.0175 C.3 1 UNK 0.0788
26 H 4.1975 0.0692 1.2111 H 1 UNK 0.0375
27 H1 3.9352 1.8116 1.2544 H 1 UNK 0.0375
28 H2 3.1433 -2.0758 0.4559 H 1 UNK 0.0662
29 H3 -1.6124 -1.1265 -0.0810 H 1 UNK 0.0684
30 H4 0.6712 3.6650 0.4780 H 1 UNK 0.0336
31 H5 2.2607 3.4767 -0.2228 H 1 UNK 0.0336
32 H6 2.0518 3.3751 1.5090 H 1 UNK 0.0336
33 H7 -0.7950 -3.4173 -0.1023 H 1 UNK 0.0656
34 H8 -2.7655 1.0368 2.0819 H 1 UNK 0.0627
35 H9 -2.3554 1.2341 -2.0953 H 1 UNK 0.0627
36 H10 -4.9529 0.0161 1.8197 H 1 UNK 0.0632
37 H11 -4.5426 0.2131 -2.3590 H 1 UNK 0.0632
38 H12 1.1524 -6.1764 -0.0110 H 1 UNK 0.0660
39 H13 0.1797 -5.0721 -0.9530 H 1 UNK 0.0660
40 H14 -0.0350 -5.1665 0.7785 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 24 1
2 2 16 1
3 2 25 1
4 3 15 2
5 4 19 ar
6 5 19 ar
7 6 9 1
8 6 10 1
9 6 15 am
10 7 8 1
11 7 10 2
12 7 11 1
13 8 9 ar
14 8 12 ar
15 9 13 ar
16 10 14 1
17 11 19 1
18 12 16 ar
19 13 17 ar
20 15 18 1
21 16 17 ar
22 18 20 ar
23 18 21 ar
24 20 22 ar
25 21 23 ar
26 22 24 ar
27 23 24 ar
28 11 26 1
29 11 27 1
30 12 28 1
31 13 29 1
32 14 30 1
33 14 31 1
34 14 32 1
35 17 33 1
36 20 34 1
37 21 35 1
38 22 36 1
39 23 37 1
40 25 38 1
41 25 39 1
42 25 40 1
@<TRIPOS>MOLECULE
FDBD00215
40 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.4428 0.6296 -0.1501 O.3 1 UNK -0.3895
2 O1 -5.4415 0.6286 0.1585 O.3 1 UNK -0.3895
3 N 1.7805 0.5226 -0.5436 N.4 1 UNK 0.2345
4 N1 -1.7844 0.5225 0.5384 N.4 1 UNK 0.2345
5 C 3.0502 0.5160 0.1832 C.3 1 UNK 0.0009
6 C1 -3.0498 0.5165 -0.1814 C.3 1 UNK 0.0009
7 C2 0.6581 0.5290 0.3813 C.3 1 UNK 0.0077
8 C3 -0.6586 0.5341 -0.3894 C.3 1 UNK 0.0077
9 C4 3.1645 -0.7227 1.0916 C.3 1 UNK -0.0104
10 C5 -3.1660 -0.7210 -1.0914 C.3 1 UNK -0.0104
11 C6 4.1963 0.5669 -0.8326 C.3 1 UNK 0.0868
12 C7 -4.1932 0.5653 0.8375 C.3 1 UNK 0.0868
13 C8 3.1040 -2.0440 0.3348 C.3 1 UNK -0.0601
14 C9 -3.1029 -2.0434 -0.3367 C.3 1 UNK -0.0601
15 H 6.1646 0.6616 -0.7974 H 1 UNK 0.2097
16 H1 -6.1615 0.6593 0.8077 H 1 UNK 0.2097
17 H2 1.7262 -0.3102 -1.1301 H 1 UNK 0.2019
18 H3 1.7363 1.3641 -1.1184 H 1 UNK 0.2019
19 H4 -1.7279 -0.3123 1.1218 H 1 UNK 0.2019
20 H5 -1.7409 1.3630 1.1146 H 1 UNK 0.2019
21 H6 3.1013 1.3736 0.8210 H 1 UNK 0.0873
22 H7 -3.1030 1.3751 -0.8177 H 1 UNK 0.0873
23 H8 0.7114 1.4032 0.9960 H 1 UNK 0.0867
24 H9 0.7027 -0.3491 0.9911 H 1 UNK 0.0867
25 H10 -0.7097 1.4138 -0.9964 H 1 UNK 0.0867
26 H11 -0.7056 -0.3385 -1.0069 H 1 UNK 0.0867
27 H12 2.3601 -0.7000 1.7968 H 1 UNK 0.0318
28 H13 4.1231 -0.6765 1.5647 H 1 UNK 0.0318
29 H14 -2.3635 -0.6969 -1.7987 H 1 UNK 0.0318
30 H15 -4.1259 -0.6746 -1.5619 H 1 UNK 0.0318
31 H16 4.1693 -0.3116 -1.4429 H 1 UNK 0.0614
32 H17 4.0857 1.4361 -1.4467 H 1 UNK 0.0614
33 H18 -4.1642 -0.3141 1.4463 H 1 UNK 0.0614
34 H19 -4.0813 1.4336 1.4527 H 1 UNK 0.0614
35 H20 2.1570 -2.1311 -0.1555 H 1 UNK 0.0232
36 H21 3.2256 -2.8548 1.0224 H 1 UNK 0.0232
37 H22 3.8870 -2.0739 -0.3938 H 1 UNK 0.0232
38 H23 -2.1545 -2.1308 0.1510 H 1 UNK 0.0232
39 H24 -3.2259 -2.8532 -1.0252 H 1 UNK 0.0232
40 H25 -3.8839 -2.0747 0.3940 H 1 UNK 0.0232
@<TRIPOS>BOND
1 1 11 1
2 2 12 1
3 3 5 1
4 3 7 1
5 4 6 1
6 4 8 1
7 5 9 1
8 5 11 1
9 6 10 1
10 6 12 1
11 7 8 1
12 9 13 1
13 10 14 1
14 1 15 1
15 2 16 1
16 3 17 1
17 3 18 1
18 4 19 1
19 4 20 1
20 5 21 1
21 6 22 1
22 7 23 1
23 7 24 1
24 8 25 1
25 8 26 1
26 9 27 1
27 9 28 1
28 10 29 1
29 10 30 1
30 11 31 1
31 11 32 1
32 12 33 1
33 12 34 1
34 13 35 1
35 13 36 1
36 13 37 1
37 14 38 1
38 14 39 1
39 14 40 1
@<TRIPOS>MOLECULE
FDBD00216
20 19 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -1.5155 -0.3600 -0.0790 N.pl3 1 UNK -0.2648
2 N1 0.7170 0.2154 -0.8185 N.pl3 1 UNK -0.0036
3 N2 -0.6602 1.8744 -0.1620 N.pl3 1 UNK -0.1263
4 N3 2.9005 -0.4475 -0.3361 N.pl3 1 UNK -0.2888
5 N4 1.5201 -0.0296 1.4348 N.pl3 1 UNK -0.2888
6 C -1.2978 -1.7839 -0.3082 C.3 1 UNK 0.0559
7 C1 -2.7800 0.0051 0.5511 C.3 1 UNK 0.0559
8 C2 -0.5260 0.5926 -0.3455 C.cat 1 UNK 0.4265
9 C3 1.6419 -0.0664 0.0634 C.cat 1 UNK 0.3873
10 H -1.5118 2.2372 0.1732 H 1 UNK 0.3063
11 H1 3.1141 -0.5121 -1.2950 H 1 UNK 0.2547
12 H2 3.5885 -0.6559 0.3366 H 1 UNK 0.2547
13 H3 0.6640 0.2296 1.8462 H 1 UNK 0.2547
14 H4 2.2891 -0.2625 2.0037 H 1 UNK 0.2547
15 H5 -2.1793 -2.3274 -0.0389 H 1 UNK 0.0620
16 H6 -0.4756 -2.1196 0.2886 H 1 UNK 0.0620
17 H7 -1.0788 -1.9493 -1.3424 H 1 UNK 0.0620
18 H8 -3.3883 -0.8681 0.6623 H 1 UNK 0.0620
19 H9 -3.2901 0.7196 -0.0606 H 1 UNK 0.0620
20 H10 -2.5888 0.4316 1.5136 H 1 UNK 0.0620
@<TRIPOS>BOND
1 1 6 1
2 1 7 1
3 1 8 1
4 2 8 1
5 2 9 2
6 3 8 2
7 4 9 1
8 5 9 1
9 3 10 1
10 4 11 1
11 4 12 1
12 5 13 1
13 5 14 1
14 6 15 1
15 6 16 1
16 6 17 1
17 7 18 1
18 7 19 1
19 7 20 1
@<TRIPOS>MOLECULE
FDBD00217
54 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6033 -0.0180 -1.8270 O.3 1 UNK -0.4605
2 C -0.9063 -1.0837 -0.9147 C.3 1 UNK 0.1133
3 H -1.0009 -0.6714 0.0681 H 1 UNK 0.0738
4 C1 0.2445 -2.1142 -0.8510 C.3 1 UNK 0.0278
5 H1 1.0163 -1.7069 -0.2318 H 1 UNK 0.0356
6 H2 0.5982 -2.2977 -1.8441 H 1 UNK 0.0356
7 C2 -0.2063 -3.4550 -0.2274 C.3 1 UNK -0.0152
8 H3 0.5724 -3.7940 0.4234 H 1 UNK 0.0853
9 N -1.4789 -3.3234 0.5191 N.4 1 UNK 0.2473
10 C3 -1.7899 -4.5902 1.2131 C.3 1 UNK -0.0405
11 H4 -1.0439 -4.7826 1.9556 H 1 UNK 0.0778
12 H5 -2.7486 -4.5139 1.6821 H 1 UNK 0.0778
13 H6 -1.8025 -5.3915 0.5041 H 1 UNK 0.0778
14 C4 -1.4683 -2.2346 1.5227 C.3 1 UNK -0.0246
15 H7 -1.2371 -1.3482 0.9697 H 1 UNK 0.0846
16 C5 -2.8396 -2.0370 2.1991 C.3 1 UNK -0.0218
17 H8 -2.7946 -1.1945 2.8572 H 1 UNK 0.0284
18 H9 -3.5850 -1.8657 1.4508 H 1 UNK 0.0284
19 H10 -3.0909 -2.9137 2.7588 H 1 UNK 0.0284
20 C6 -0.3814 -2.4321 2.5985 C.3 1 UNK -0.0218
21 H11 -0.5536 -3.3535 3.1146 H 1 UNK 0.0284
22 H12 0.5813 -2.4590 2.1322 H 1 UNK 0.0284
23 H13 -0.4176 -1.6209 3.2953 H 1 UNK 0.0284
24 C7 -2.4379 -3.1122 -0.5905 C.3 1 UNK -0.0152
25 H14 -3.4424 -3.1661 -0.2259 H 1 UNK 0.0853
26 C8 -2.0499 -4.1798 -1.6323 C.3 1 UNK -0.0044
27 H15 -2.2696 -3.8762 -2.6345 H 1 UNK 0.0322
28 H16 -2.5969 -5.0851 -1.4709 H 1 UNK 0.0322
29 C9 -0.5451 -4.4005 -1.3967 C.3 1 UNK -0.0044
30 H17 -0.3080 -5.4215 -1.1818 H 1 UNK 0.0322
31 H18 0.0180 -4.1428 -2.2693 H 1 UNK 0.0322
32 C10 -2.2579 -1.7362 -1.2733 C.3 1 UNK 0.0278
33 H19 -2.2803 -1.8879 -2.3322 H 1 UNK 0.0356
34 H20 -3.0486 -1.0881 -0.9576 H 1 UNK 0.0356
35 C11 0.3608 0.8064 -1.3904 C.2 1 UNK 0.3171
36 O1 0.7492 1.7141 -2.1076 O.2 1 UNK -0.2501
37 C12 0.9492 0.5977 -0.0158 C.3 1 UNK 0.1044
38 H21 1.1401 -0.4503 0.0845 H 1 UNK 0.0485
39 C13 -0.0500 1.0240 1.0772 C.3 1 UNK 0.0612
40 H22 -0.1179 2.0916 1.1006 H 1 UNK 0.0568
41 H23 -1.0125 0.6092 0.8615 H 1 UNK 0.0568
42 O2 0.3997 0.5480 2.3482 O.3 1 UNK -0.3939
43 H24 0.4615 -0.4198 2.3276 H 1 UNK 0.2094
44 C14 2.2893 1.3061 0.1630 C.ar 1 UNK -0.0315
45 C15 3.4648 0.5526 0.2094 C.ar 1 UNK -0.0577
46 H25 3.4227 -0.4749 0.1231 H 1 UNK 0.0621
47 C16 4.6974 1.1900 0.3726 C.ar 1 UNK -0.0615
48 H26 5.5657 0.6333 0.4065 H 1 UNK 0.0618
49 C17 4.7543 2.5813 0.4899 C.ar 1 UNK -0.0617
50 H27 5.6648 3.0521 0.6100 H 1 UNK 0.0618
51 C18 3.5787 3.3352 0.4446 C.ar 1 UNK -0.0615
52 H28 3.6208 4.3627 0.5315 H 1 UNK 0.0618
53 C19 2.3462 2.6977 0.2817 C.ar 1 UNK -0.0577
54 H29 1.4778 3.2543 0.2490 H 1 UNK 0.0621
@<TRIPOS>BOND
1 1 35 1
2 35 37 1
3 35 36 2
4 37 44 1
5 37 39 1
6 44 53 ar
7 53 51 ar
8 51 49 ar
9 44 45 ar
10 39 42 1
11 29 26 1
12 24 26 1
13 24 32 1
14 7 4 1
15 2 1 1
16 32 2 1
17 4 2 1
18 9 24 1
19 7 29 1
20 14 20 1
21 14 16 1
22 9 7 1
23 9 14 1
24 9 10 1
25 45 47 ar
26 47 49 ar
27 37 38 1
28 53 54 1
29 51 52 1
30 49 50 1
31 39 41 1
32 39 40 1
33 42 43 1
34 29 31 1
35 29 30 1
36 26 28 1
37 26 27 1
38 32 34 1
39 32 33 1
40 4 6 1
41 4 5 1
42 2 3 1
43 24 25 1
44 7 8 1
45 20 23 1
46 20 22 1
47 20 21 1
48 14 15 1
49 16 19 1
50 16 18 1
51 16 17 1
52 10 13 1
53 10 12 1
54 10 11 1
55 45 46 1
56 47 48 1
@<TRIPOS>MOLECULE
FDBD00218
51 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6461 0.7684 -2.4420 O.2 1 UNK -0.2961
2 N 2.7800 0.5835 0.5632 N.4 1 UNK 0.2329
3 C -0.3242 0.3056 -0.0451 C.3 1 UNK 0.0837
4 C1 0.4024 1.1113 1.0980 C.3 1 UNK 0.0105
5 C2 1.8198 1.6634 0.7976 C.3 1 UNK -0.0227
6 C3 -1.7767 -0.1133 0.3500 C.ar 1 UNK -0.0296
7 C4 0.5293 -0.9616 -0.3341 C.ar 1 UNK -0.0296
8 C5 -0.5306 1.2304 -1.3034 C.2 1 UNK 0.1480
9 C6 2.3222 2.5073 1.9726 C.3 1 UNK -0.0215
10 C7 -0.7159 2.7298 -1.0694 C.3 1 UNK 0.0042
11 C8 -2.4936 -0.8250 -0.5619 C.ar 1 UNK -0.0573
12 C9 0.2146 -2.1053 0.3400 C.ar 1 UNK -0.0573
13 C10 -2.2250 0.2627 1.5786 C.ar 1 UNK -0.0573
14 C11 1.5401 -0.8514 -1.2436 C.ar 1 UNK -0.0573
15 C12 2.9024 -0.2568 1.7532 C.3 1 UNK -0.0431
16 C13 4.0820 1.1317 0.1870 C.3 1 UNK -0.0431
17 C14 -1.5765 3.3841 -2.1381 C.3 1 UNK -0.0585
18 C15 -3.7905 -1.1986 -0.2094 C.ar 1 UNK -0.0615
19 C16 0.9806 -3.2420 0.0811 C.ar 1 UNK -0.0615
20 C17 -3.5218 -0.1109 1.9311 C.ar 1 UNK -0.0615
21 C18 2.3059 -1.9881 -1.5026 C.ar 1 UNK -0.0615
22 C19 -4.3045 -0.8416 1.0372 C.ar 1 UNK -0.0617
23 C20 2.0262 -3.1834 -0.8402 C.ar 1 UNK -0.0617
24 H 2.4385 0.0066 -0.2056 H 1 UNK 0.2030
25 H1 0.4845 0.4622 1.9447 H 1 UNK 0.0336
26 H2 -0.2028 1.9815 1.2440 H 1 UNK 0.0336
27 H3 1.7428 2.2621 -0.0859 H 1 UNK 0.0849
28 H4 2.3935 1.8947 2.8470 H 1 UNK 0.0284
29 H5 1.6377 3.3095 2.1540 H 1 UNK 0.0284
30 H6 3.2864 2.9074 1.7378 H 1 UNK 0.0284
31 H7 0.2460 3.1984 -1.0691 H 1 UNK 0.0339
32 H8 -1.2141 2.8531 -0.1305 H 1 UNK 0.0339
33 H9 -2.0933 -1.0785 -1.4787 H 1 UNK 0.0621
34 H10 -0.5632 -2.1286 1.0179 H 1 UNK 0.0621
35 H11 -1.6286 0.8033 2.2245 H 1 UNK 0.0621
36 H12 1.7315 0.0420 -1.7234 H 1 UNK 0.0621
37 H13 3.2602 0.3331 2.5711 H 1 UNK 0.0777
38 H14 3.5913 -1.0521 1.5589 H 1 UNK 0.0777
39 H15 1.9453 -0.6664 2.0006 H 1 UNK 0.0777
40 H16 4.4561 1.7407 0.9833 H 1 UNK 0.0777
41 H17 3.9771 1.7253 -0.6970 H 1 UNK 0.0777
42 H18 4.7657 0.3303 -0.0006 H 1 UNK 0.0777
43 H19 -1.1034 3.2772 -3.0919 H 1 UNK 0.0234
44 H20 -1.6953 4.4235 -1.9134 H 1 UNK 0.0234
45 H21 -2.5365 2.9122 -2.1613 H 1 UNK 0.0234
46 H22 -4.3696 -1.7391 -0.8708 H 1 UNK 0.0618
47 H23 0.7737 -4.1263 0.5712 H 1 UNK 0.0618
48 H24 -3.9022 0.1533 2.8533 H 1 UNK 0.0618
49 H25 3.0795 -1.9448 -2.1843 H 1 UNK 0.0618
50 H26 -5.2639 -1.1181 1.2981 H 1 UNK 0.0618
51 H27 2.5929 -4.0244 -1.0318 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 8 2
2 2 5 1
3 2 15 1
4 2 16 1
5 3 4 1
6 3 6 1
7 3 7 1
8 3 8 1
9 4 5 1
10 5 9 1
11 6 11 ar
12 6 13 ar
13 7 12 ar
14 7 14 ar
15 8 10 1
16 10 17 1
17 11 18 ar
18 12 19 ar
19 13 20 ar
20 14 21 ar
21 18 22 ar
22 19 23 ar
23 20 22 ar
24 21 23 ar
25 2 24 1
26 4 25 1
27 4 26 1
28 5 27 1
29 9 28 1
30 9 29 1
31 9 30 1
32 10 31 1
33 10 32 1
34 11 33 1
35 12 34 1
36 13 35 1
37 14 36 1
38 15 37 1
39 15 38 1
40 15 39 1
41 16 40 1
42 16 41 1
43 16 42 1
44 17 43 1
45 17 44 1
46 17 45 1
47 18 46 1
48 19 47 1
49 20 48 1
50 21 49 1
51 22 50 1
52 23 51 1
@<TRIPOS>MOLECULE
FDBD00219
43 46 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N 0.5490 -0.1491 0.4366 N.2 1 UNK -0.0395
2 C 1.8120 -0.3357 0.4577 C.2 1 UNK 0.3239
3 C1 2.4165 -1.7003 0.2015 C.ar 1 UNK 0.0942
4 C2 -0.3738 -2.1050 -0.6974 C.ar 1 UNK 0.0831
5 C3 -0.4261 -1.0651 0.2421 C.ar 1 UNK 0.1974
6 C4 -1.5798 -0.9253 1.0193 C.ar 1 UNK -0.0090
7 C5 -2.7012 -1.7309 0.8108 C.ar 1 UNK -0.0575
8 C6 -1.5161 -2.8690 -0.9524 C.ar 1 UNK -0.0363
9 C7 -2.6823 -2.6859 -0.2069 C.ar 1 UNK -0.0597
10 N1 0.7498 -2.4149 -1.3751 N.pl3 1 UNK -0.3050
11 C8 1.8950 -2.6270 -0.6996 C.ar 1 UNK 0.0850
12 C9 3.5805 -2.1918 0.8135 C.ar 1 UNK -0.0350
13 S 2.8424 -4.0227 -0.8427 S.2 1 UNK -0.0779
14 C10 3.9157 -3.4537 0.3120 C.ar 1 UNK -0.0107
15 N2 2.6194 0.6628 0.7037 N.pl3 1 UNK -0.2097
16 C11 5.1405 -4.2363 0.7722 C.3 1 UNK -0.0333
17 C12 2.0681 1.9867 0.9466 C.3 1 UNK 0.1204
18 C13 4.0657 0.5064 0.6967 C.3 1 UNK 0.1204
19 C14 2.8053 3.0440 0.0985 C.3 1 UNK 0.0049
20 C15 4.7256 1.5979 -0.1713 C.3 1 UNK 0.0049
21 N3 3.7024 2.3929 -0.8704 N.4 1 UNK 0.2384
22 C16 4.3582 3.4172 -1.6954 C.3 1 UNK -0.0428
23 H -1.6032 -0.2109 1.7636 H 1 UNK 0.0661
24 H1 -3.5379 -1.6209 1.4049 H 1 UNK 0.0619
25 H2 -1.4973 -3.5781 -1.7019 H 1 UNK 0.0637
26 H3 -3.5223 -3.2513 -0.4064 H 1 UNK 0.0618
27 H4 0.7330 -2.4856 -2.3569 H 1 UNK 0.1528
28 H5 4.1174 -1.6888 1.5372 H 1 UNK 0.0635
29 H6 5.6683 -3.6705 1.5113 H 1 UNK 0.0283
30 H7 5.7829 -4.4176 -0.0641 H 1 UNK 0.0283
31 H8 4.8300 -5.1700 1.1924 H 1 UNK 0.0283
32 H9 2.1771 2.2286 1.9832 H 1 UNK 0.0780
33 H10 1.0333 1.9855 0.6745 H 1 UNK 0.0780
34 H11 4.3134 -0.4560 0.3000 H 1 UNK 0.0780
35 H12 4.4274 0.5976 1.6996 H 1 UNK 0.0780
36 H13 3.3813 3.6739 0.7437 H 1 UNK 0.0852
37 H14 2.0826 3.6253 -0.4351 H 1 UNK 0.0852
38 H15 5.3648 1.1343 -0.8934 H 1 UNK 0.0852
39 H16 5.2929 2.2467 0.4627 H 1 UNK 0.0852
40 H17 3.1512 1.7719 -1.4628 H 1 UNK 0.2033
41 H18 4.9344 4.0650 -1.0684 H 1 UNK 0.0778
42 H19 3.6154 3.9886 -2.2118 H 1 UNK 0.0778
43 H20 5.0022 2.9437 -2.4067 H 1 UNK 0.0778
@<TRIPOS>BOND
1 1 2 2
2 1 5 1
3 2 3 1
4 2 15 1
5 3 11 ar
6 5 4 ar
7 5 6 ar
8 6 7 ar
9 7 9 ar
10 4 8 ar
11 9 8 ar
12 4 10 1
13 11 10 1
14 11 13 ar
15 3 12 ar
16 12 14 ar
17 13 14 ar
18 14 16 1
19 15 17 1
20 15 18 1
21 17 19 1
22 18 20 1
23 19 21 1
24 20 21 1
25 21 22 1
26 6 23 1
27 7 24 1
28 8 25 1
29 9 26 1
30 10 27 1
31 12 28 1
32 16 29 1
33 16 30 1
34 16 31 1
35 17 32 1
36 17 33 1
37 18 34 1
38 18 35 1
39 19 36 1
40 19 37 1
41 20 38 1
42 20 39 1
43 21 40 1
44 22 41 1
45 22 42 1
46 22 43 1
@<TRIPOS>MOLECULE
FDBD00220
42 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.0828 -1.5377 -0.3658 O.3 1 UNK -0.4892
2 O1 -3.5748 -2.7555 -0.5623 O.3 1 UNK -0.3831
3 O2 4.9775 -0.8556 -0.5231 O.2 1 UNK -0.2757
4 N -3.5767 0.7576 0.6077 N.4 1 UNK 0.2307
5 N1 6.2519 0.9135 0.2042 N.am 1 UNK -0.3291
6 C -3.7964 -0.3845 -0.2692 C.3 1 UNK -0.0035
7 C1 -3.3596 -1.7002 0.3793 C.3 1 UNK 0.1285
8 C2 -3.9474 2.0011 -0.0539 C.3 1 UNK -0.0283
9 C3 -1.8901 -1.7113 0.7946 C.3 1 UNK 0.1204
10 C4 -3.7518 3.1671 0.9099 C.3 1 UNK -0.0219
11 C5 -3.1198 2.1930 -1.3217 C.3 1 UNK -0.0219
12 C6 0.1138 -0.8953 -0.1923 C.ar 1 UNK 0.1206
13 C7 2.5456 0.4089 0.1578 C.ar 1 UNK -0.0384
14 C8 0.6505 -0.1462 -1.2340 C.ar 1 UNK -0.0197
15 C9 0.7823 -0.9980 1.0229 C.ar 1 UNK -0.0197
16 C10 1.8700 0.5077 -1.0585 C.ar 1 UNK -0.0547
17 C11 2.0018 -0.3440 1.1985 C.ar 1 UNK -0.0547
18 C12 3.8489 1.1086 0.3460 C.3 1 UNK 0.0489
19 C13 5.0568 0.2706 -0.0401 C.2 1 UNK 0.2148
20 H -4.5056 -2.7604 -0.8353 H 1 UNK 0.2102
21 H1 -2.5901 0.7970 0.8637 H 1 UNK 0.2017
22 H2 -4.1568 0.6458 1.4392 H 1 UNK 0.2017
23 H3 7.1034 0.4666 -0.0068 H 1 UNK 0.1449
24 H4 6.2537 1.8194 0.5896 H 1 UNK 0.1449
25 H5 -3.2364 -0.2410 -1.1696 H 1 UNK 0.0841
26 H6 -4.8453 -0.4485 -0.4706 H 1 UNK 0.0841
27 H7 -3.9387 -1.8264 1.2702 H 1 UNK 0.0681
28 H8 -4.9781 1.9605 -0.3384 H 1 UNK 0.0845
29 H9 -1.7053 -0.9138 1.4836 H 1 UNK 0.0725
30 H10 -1.6530 -2.6422 1.2659 H 1 UNK 0.0725
31 H11 -2.7240 3.2192 1.2028 H 1 UNK 0.0284
32 H12 -4.3625 3.0201 1.7761 H 1 UNK 0.0284
33 H13 -4.0317 4.0799 0.4269 H 1 UNK 0.0284
34 H14 -2.0816 2.2372 -1.0666 H 1 UNK 0.0284
35 H15 -3.4084 3.1049 -1.8014 H 1 UNK 0.0284
36 H16 -3.2892 1.3715 -1.9860 H 1 UNK 0.0284
37 H17 0.1486 -0.0745 -2.1329 H 1 UNK 0.0654
38 H18 0.3779 -1.5556 1.7914 H 1 UNK 0.0654
39 H19 2.2724 1.0646 -1.8285 H 1 UNK 0.0622
40 H20 2.5017 -0.4172 2.0984 H 1 UNK 0.0622
41 H21 3.9412 1.3782 1.3774 H 1 UNK 0.0407
42 H22 3.8413 1.9607 -0.3011 H 1 UNK 0.0407
@<TRIPOS>BOND
1 1 9 1
2 1 12 1
3 2 7 1
4 3 19 2
5 4 6 1
6 4 8 1
7 5 19 am
8 6 7 1
9 7 9 1
10 8 10 1
11 8 11 1
12 12 14 ar
13 12 15 ar
14 13 16 ar
15 13 17 ar
16 13 18 1
17 14 16 ar
18 15 17 ar
19 18 19 1
20 2 20 1
21 4 21 1
22 4 22 1
23 5 23 1
24 5 24 1
25 6 25 1
26 6 26 1
27 7 27 1
28 8 28 1
29 9 29 1
30 9 30 1
31 10 31 1
32 10 32 1
33 10 33 1
34 11 34 1
35 11 35 1
36 11 36 1
37 14 37 1
38 15 38 1
39 16 39 1
40 17 40 1
41 18 41 1
42 18 42 1
@<TRIPOS>MOLECULE
FDBD00221
21 21 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.5244 -0.6432 0.0001 O.2 1 UNK -0.4331
2 O1 4.8863 0.3196 -0.0009 O.2 1 UNK -0.3937
3 O2 3.9355 -1.6591 0.0004 O.2 1 UNK -0.1269
4 O3 -4.5258 1.1551 0.0000 O.2 1 UNK -0.2513
5 N 3.8414 -0.3960 -0.0001 N.4 1 UNK 0.0427
6 N1 -1.9713 0.1294 0.0000 N.2 1 UNK -0.1834
7 N2 -3.0726 -0.6547 -0.0003 N.am 1 UNK -0.1909
8 N3 -5.3430 -0.9912 0.0002 N.am 1 UNK -0.3120
9 C 0.4320 0.1416 0.0001 C.ar 1 UNK 0.1501
10 C1 0.7377 1.4623 0.0001 C.ar 1 UNK -0.0125
11 C2 2.5830 0.2086 0.0004 C.ar 1 UNK 0.2756
12 C3 2.1520 1.5149 0.0004 C.ar 1 UNK 0.0084
13 C4 -0.8571 -0.5293 -0.0001 C.2 1 UNK 0.0880
14 C5 -4.3225 -0.0582 -0.0003 C.2 1 UNK 0.3165
15 H 5.7314 -0.0852 -0.0012 H 1 UNK 0.3293
16 H1 -2.9873 -1.6355 -0.0005 H 1 UNK 0.1788
17 H2 -6.2816 -0.6941 0.0003 H 1 UNK 0.1465
18 H3 -5.1310 -1.9526 0.0005 H 1 UNK 0.1465
19 H4 0.0806 2.2581 -0.0001 H 1 UNK 0.0656
20 H5 2.7411 2.3623 0.0006 H 1 UNK 0.0673
21 H6 -0.8850 -1.5609 -0.0003 H 1 UNK 0.0883
@<TRIPOS>BOND
1 1 9 ar
2 1 11 ar
3 2 5 1
4 3 5 2
5 4 14 2
6 5 11 1
7 6 7 1
8 6 13 2
9 7 14 am
10 8 14 am
11 9 10 ar
12 9 13 1
13 10 12 ar
14 11 12 ar
15 2 15 1
16 7 16 1
17 8 17 1
18 8 18 1
19 10 19 1
20 12 20 1
21 13 21 1
@<TRIPOS>MOLECULE
FDBD00222
124 127 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 Cl 11.7116 -1.1661 2.5460 Cl 1 UNK -0.1191
2 O 6.2140 -1.7586 -0.7631 O.3 1 UNK -0.3336
3 O1 5.7342 -5.3662 -0.5365 O.3 1 UNK -0.3771
4 O2 4.5183 -2.3062 1.4658 O.3 1 UNK -0.3771
5 O3 6.8776 -1.8289 -3.0060 O.3 1 UNK -0.3583
6 O4 5.5674 1.1005 -0.6345 O.3 1 UNK -0.4553
7 O5 8.4994 -0.5107 -0.1914 O.2 1 UNK -0.2814
8 O6 10.4878 1.5805 2.0510 O.3 1 UNK -0.3783
9 O7 9.5241 -0.5358 -3.2644 O.2 1 UNK -0.2666
10 O8 5.0541 4.1851 -1.2060 O.3 1 UNK -0.3910
11 O9 6.0030 1.1182 -2.7865 O.2 1 UNK -0.2487
12 O10 2.1659 3.7099 2.4326 O.2 1 UNK -0.2967
13 N 8.6651 1.3819 -2.4458 N.am 1 UNK -0.2815
14 C 5.3670 -2.9171 -0.7174 C.3 1 UNK 0.1144
15 C1 8.0220 -3.2997 -1.4712 C.3 1 UNK 0.0206
16 C2 6.1166 -4.0836 -0.0238 C.3 1 UNK 0.0874
17 C3 7.6480 -3.9129 -0.1102 C.3 1 UNK -0.0162
18 C4 7.3339 -1.9250 -1.6529 C.3 1 UNK 0.2402
19 C5 4.1162 -2.5722 0.1157 C.3 1 UNK 0.0872
20 C6 3.4059 -1.3501 -0.5077 C.3 1 UNK -0.0212
21 C7 1.9584 -1.2363 0.0062 C.3 1 UNK -0.0378
22 C8 9.5532 -3.2387 -1.6403 C.3 1 UNK -0.0570
23 C9 8.2579 -0.7788 -1.3552 C.2 1 UNK 0.2760
24 C10 7.2525 -0.2216 2.8566 C.3 1 UNK -0.0201
25 C11 7.7594 2.0103 -1.4856 C.3 1 UNK 0.1233
26 C12 8.1676 0.8884 2.3032 C.3 1 UNK -0.0189
27 C13 7.6517 -1.5937 2.2814 C.3 1 UNK -0.0453
28 C14 9.6424 0.5881 2.6446 C.3 1 UNK 0.0750
29 C15 1.3214 0.0694 -0.5056 C.3 1 UNK -0.0293
30 C16 8.8594 0.0419 -2.4193 C.2 1 UNK 0.2883
31 C17 9.1134 -1.8953 2.6638 C.3 1 UNK -0.0337
32 C18 10.0416 -0.8002 2.1007 C.3 1 UNK 0.0601
33 C19 7.6883 3.5192 -1.7984 C.3 1 UNK -0.0238
34 C20 9.3379 2.1500 -3.4809 C.3 1 UNK 0.0159
35 C21 5.9864 1.5524 0.6618 C.3 1 UNK 0.1288
36 C22 5.6136 3.0316 0.9035 C.3 1 UNK 0.0236
37 C23 7.3348 3.7452 -3.2833 C.3 1 UNK -0.0494
38 C24 8.3307 3.0440 -4.2340 C.3 1 UNK -0.0370
39 C25 1.1313 -2.4397 -0.4838 C.3 1 UNK -0.0620
40 C26 5.7829 0.0138 2.6406 C.2 1 UNK -0.0784
41 C27 5.2194 0.7715 1.6941 C.2 1 UNK -0.0360
42 C28 4.5128 3.5407 -0.0511 C.3 1 UNK 0.0681
43 C29 6.3841 1.3925 -1.6603 C.2 1 UNK 0.3284
44 C30 0.4915 0.7049 0.5756 C.2 1 UNK -0.0756
45 C31 4.3578 -5.6284 -0.2435 C.3 1 UNK 0.0369
46 C32 3.3797 -2.2463 2.3301 C.3 1 UNK 0.0369
47 C33 3.5693 4.5018 0.6927 C.3 1 UNK 0.0328
48 C34 1.6269 2.8912 0.2530 C.3 1 UNK 0.0356
49 C35 6.8390 3.9613 0.9858 C.3 1 UNK -0.0564
50 C36 0.6313 1.9869 0.9233 C.2 1 UNK -0.0749
51 C37 3.7228 0.8750 1.6328 C.3 1 UNK -0.0403
52 C38 2.4235 3.7007 1.2398 C.2 1 UNK 0.1425
53 C39 -0.5205 -0.1708 1.2568 C.3 1 UNK -0.0438
54 C40 0.9111 3.8206 -0.7445 C.3 1 UNK -0.0429
55 C41 10.2272 2.8638 2.6288 C.3 1 UNK 0.0369
56 C42 0.6294 3.0524 -2.0491 C.3 1 UNK -0.0644
57 H 6.2808 -2.5687 -3.1993 H 1 UNK 0.2132
58 H1 5.6474 3.5734 -1.6693 H 1 UNK 0.2098
59 H2 5.0945 -3.2062 -1.7109 H 1 UNK 0.0649
60 H3 7.6576 -3.9306 -2.2549 H 1 UNK 0.0355
61 H4 5.8273 -4.0455 1.0056 H 1 UNK 0.0623
62 H5 7.9793 -3.2660 0.6751 H 1 UNK 0.0295
63 H6 8.1188 -4.8684 -0.0091 H 1 UNK 0.0295
64 H7 3.4283 -3.3918 0.1180 H 1 UNK 0.0623
65 H8 3.3926 -1.4577 -1.5722 H 1 UNK 0.0294
66 H9 3.9389 -0.4652 -0.2288 H 1 UNK 0.0294
67 H10 1.9701 -1.2281 1.0761 H 1 UNK 0.0302
68 H11 9.9718 -2.6165 -0.8771 H 1 UNK 0.0234
69 H12 9.7900 -2.8324 -2.6014 H 1 UNK 0.0234
70 H13 9.9605 -4.2249 -1.5598 H 1 UNK 0.0234
71 H14 7.4028 -0.2046 3.9159 H 1 UNK 0.0344
72 H15 8.1018 1.8649 -0.4824 H 1 UNK 0.0616
73 H16 7.8885 1.8253 2.7383 H 1 UNK 0.0296
74 H17 8.0587 0.9306 1.2396 H 1 UNK 0.0296
75 H18 7.5564 -1.5769 1.2158 H 1 UNK 0.0271
76 H19 7.0110 -2.3520 2.6807 H 1 UNK 0.0271
77 H20 9.7574 0.6011 3.7083 H 1 UNK 0.0610
78 H21 0.6975 -0.1486 -1.3471 H 1 UNK 0.0312
79 H22 2.0988 0.7470 -0.7909 H 1 UNK 0.0312
80 H23 9.3975 -2.8438 2.2582 H 1 UNK 0.0280
81 H24 9.2008 -1.9162 3.7300 H 1 UNK 0.0280
82 H25 9.9485 -0.7806 1.0349 H 1 UNK 0.0491
83 H26 8.6372 3.9675 -1.5898 H 1 UNK 0.0288
84 H27 6.9293 3.9643 -1.1895 H 1 UNK 0.0288
85 H28 9.7987 1.4779 -4.1743 H 1 UNK 0.0465
86 H29 10.0774 2.7731 -3.0228 H 1 UNK 0.0465
87 H30 7.0472 1.4264 0.7234 H 1 UNK 0.0785
88 H31 5.1759 3.0645 1.8793 H 1 UNK 0.0362
89 H32 7.3481 4.7960 -3.4845 H 1 UNK 0.0266
90 H33 6.3652 3.3274 -3.4572 H 1 UNK 0.0266
91 H34 7.7794 2.4364 -4.9208 H 1 UNK 0.0280
92 H35 8.8870 3.8049 -4.7404 H 1 UNK 0.0280
93 H36 1.1174 -2.4510 -1.5536 H 1 UNK 0.0233
94 H37 0.1302 -2.3583 -0.1150 H 1 UNK 0.0233
95 H38 1.5717 -3.3457 -0.1232 H 1 UNK 0.0233
96 H39 5.1399 -0.4608 3.2935 H 1 UNK 0.0575
97 H40 3.9641 2.6860 -0.3877 H 1 UNK 0.0601
98 H41 4.0870 -6.5880 -0.6318 H 1 UNK 0.0524
99 H42 3.7471 -4.8753 -0.6960 H 1 UNK 0.0524
100 H43 4.2105 -5.6179 0.8163 H 1 UNK 0.0524
101 H44 3.7017 -2.0472 3.3309 H 1 UNK 0.0524
102 H45 2.8608 -3.1816 2.3018 H 1 UNK 0.0524
103 H46 2.7251 -1.4652 2.0040 H 1 UNK 0.0524
104 H47 3.2018 5.2450 0.0163 H 1 UNK 0.0367
105 H48 4.0913 4.9924 1.4875 H 1 UNK 0.0367
106 H49 2.3187 2.2666 -0.2725 H 1 UNK 0.0420
107 H50 7.3355 3.9818 0.0382 H 1 UNK 0.0234
108 H51 7.5126 3.5981 1.7336 H 1 UNK 0.0234
109 H52 6.5201 4.9498 1.2428 H 1 UNK 0.0234
110 H53 0.0370 2.3684 1.6758 H 1 UNK 0.0578
111 H54 3.4425 1.5157 0.8230 H 1 UNK 0.0276
112 H55 3.3554 1.2806 2.5522 H 1 UNK 0.0276
113 H56 3.3040 -0.0976 1.4795 H 1 UNK 0.0276
114 H57 -0.4784 -1.1554 0.8399 H 1 UNK 0.0274
115 H58 -1.4994 0.2362 1.1120 H 1 UNK 0.0274
116 H59 -0.3048 -0.2173 2.3038 H 1 UNK 0.0274
117 H60 1.5334 4.6652 -0.9550 H 1 UNK 0.0272
118 H61 -0.0126 4.1555 -0.3208 H 1 UNK 0.0272
119 H62 10.8648 3.5946 2.1768 H 1 UNK 0.0524
120 H63 10.4175 2.8265 3.6811 H 1 UNK 0.0524
121 H64 9.2045 3.1297 2.4605 H 1 UNK 0.0524
122 H65 1.5533 2.7177 -2.4725 H 1 UNK 0.0230
123 H66 0.1323 3.6978 -2.7428 H 1 UNK 0.0230
124 H67 0.0069 2.2080 -1.8385 H 1 UNK 0.0230
@<TRIPOS>BOND
1 2 14 1
2 18 2 1
3 3 45 1
4 4 46 1
5 35 6 1
6 6 43 1
7 23 7 2
8 8 55 1
9 30 9 2
10 43 11 2
11 52 12 2
12 25 13 1
13 13 30 am
14 13 34 1
15 14 16 1
16 14 19 1
17 15 17 1
18 18 15 1
19 15 22 1
20 16 3 1
21 17 16 1
22 18 5 1
23 23 18 1
24 19 4 1
25 19 20 1
26 20 21 1
27 21 29 1
28 21 39 1
29 30 23 1
30 24 26 1
31 24 27 1
32 40 24 1
33 25 33 1
34 43 25 1
35 26 28 1
36 27 31 1
37 28 8 1
38 28 32 1
39 29 44 1
40 31 32 1
41 32 1 1
42 33 37 1
43 34 38 1
44 36 35 1
45 35 41 1
46 42 36 1
47 36 49 1
48 37 38 1
49 41 40 2
50 41 51 1
51 42 10 1
52 47 42 1
53 44 50 2
54 44 53 1
55 47 52 1
56 50 48 1
57 48 52 1
58 48 54 1
59 54 56 1
60 5 57 1
61 10 58 1
62 14 59 1
63 15 60 1
64 16 61 1
65 17 62 1
66 17 63 1
67 19 64 1
68 20 65 1
69 20 66 1
70 21 67 1
71 22 68 1
72 22 69 1
73 22 70 1
74 24 71 1
75 25 72 1
76 26 73 1
77 26 74 1
78 27 75 1
79 27 76 1
80 28 77 1
81 29 78 1
82 29 79 1
83 31 80 1
84 31 81 1
85 32 82 1
86 33 83 1
87 33 84 1
88 34 85 1
89 34 86 1
90 35 87 1
91 36 88 1
92 37 89 1
93 37 90 1
94 38 91 1
95 38 92 1
96 39 93 1
97 39 94 1
98 39 95 1
99 40 96 1
100 42 97 1
101 45 98 1
102 45 99 1
103 45 100 1
104 46 101 1
105 46 102 1
106 46 103 1
107 47 104 1
108 47 105 1
109 48 106 1
110 49 107 1
111 49 108 1
112 49 109 1
113 50 110 1
114 51 111 1
115 51 112 1
116 51 113 1
117 53 114 1
118 53 115 1
119 53 116 1
120 54 117 1
121 54 118 1
122 55 119 1
123 55 120 1
124 55 121 1
125 56 122 1
126 56 123 1
127 56 124 1
@<TRIPOS>MOLECULE
FDBD00223
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.2799 0.7535 -0.8523 S.O 1 UNK 0.1407
2 O 5.6802 -1.1956 -0.9111 O.3 1 UNK -0.4945
3 O1 0.4072 2.2559 -0.6946 O.2 1 UNK -0.2447
4 O2 -7.1752 -0.0818 0.1901 O.3 1 UNK -0.4950
5 N -2.5022 1.0085 -0.7856 N.4 1 UNK -0.2290
6 N1 -1.7125 -0.8269 0.1880 N.4 1 UNK -0.2291
7 N2 3.0758 1.3692 1.0722 N.3 1 UNK -0.2582
8 C 1.1692 -0.0049 0.5379 C.3 1 UNK 0.0775
9 C1 2.6466 0.2489 0.4560 C.3 1 UNK 0.0604
10 C2 3.4644 -0.6385 -0.2174 C.3 1 UNK 0.0136
11 C3 -1.3970 0.2739 -0.4568 C.3 1 UNK 0.3479
12 C4 -3.6042 0.3371 -0.3218 C.3 1 UNK 0.1770
13 C5 4.8250 -0.3553 -0.2618 C.3 1 UNK 0.1290
14 C6 -3.0850 -0.8048 0.2820 C.3 1 UNK 0.1738
15 C7 5.3120 0.7890 0.3602 C.3 1 UNK 0.0095
16 C8 2.9174 -1.8598 -0.8757 C.3 1 UNK -0.0345
17 C9 -4.9691 0.6219 -0.3770 C.3 1 UNK 0.0307
18 C10 4.4043 1.6113 1.0079 C.3 1 UNK 0.0343
19 C11 -3.9650 -1.7284 0.8713 C.3 1 UNK -0.0075
20 C12 -5.8306 -0.3083 0.2142 C.3 1 UNK 0.1243
21 C13 -5.3395 -1.4631 0.8279 C.3 1 UNK -0.0157
22 C14 6.7599 1.1362 0.3412 C.3 1 UNK -0.0348
23 C15 6.2567 -2.2506 -0.1449 C.3 1 UNK 0.0788
24 C16 -7.6184 1.1125 -0.4496 C.3 1 UNK 0.0788
25 H -2.5061 1.8662 -1.2689 H 1 UNK 0.3120
26 H1 -1.0997 -1.5175 0.5297 H 1 UNK 0.3120
27 H2 0.9974 -1.0609 0.5248 H 1 UNK 0.0471
28 H3 0.8054 0.4313 1.4447 H 1 UNK 0.0471
29 H4 1.8580 -1.8991 -0.7305 H 1 UNK 0.0279
30 H5 3.3689 -2.7294 -0.4456 H 1 UNK 0.0279
31 H6 3.1329 -1.8272 -1.9233 H 1 UNK 0.0279
32 H7 -5.3256 1.4770 -0.8317 H 1 UNK 0.0698
33 H8 4.7645 2.4610 1.4697 H 1 UNK 0.0833
34 H9 -3.6066 -2.5828 1.3258 H 1 UNK 0.0662
35 H10 -5.9996 -2.1310 1.2559 H 1 UNK 0.0655
36 H11 7.2989 0.3884 -0.2021 H 1 UNK 0.0279
37 H12 7.1286 1.1833 1.3446 H 1 UNK 0.0279
38 H13 6.8926 2.0864 -0.1326 H 1 UNK 0.0279
39 H14 6.9033 -2.8321 -0.7684 H 1 UNK 0.0660
40 H15 5.4795 -2.8751 0.2437 H 1 UNK 0.0660
41 H16 6.8200 -1.8365 0.6651 H 1 UNK 0.0660
42 H17 -8.6857 1.1691 -0.3992 H 1 UNK 0.0660
43 H18 -7.3096 1.1041 -1.4740 H 1 UNK 0.0660
44 H19 -7.1925 1.9608 0.0443 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 3 2
2 1 8 1
3 1 11 1
4 2 13 1
5 2 23 1
6 4 20 1
7 4 24 1
8 5 11 1
9 5 12 1
10 6 11 1
11 6 14 1
12 7 9 1
13 7 18 1
14 8 9 1
15 9 10 1
16 10 13 1
17 10 16 1
18 12 14 1
19 12 17 1
20 13 15 1
21 14 19 1
22 15 18 1
23 15 22 1
24 17 20 1
25 19 21 1
26 20 21 1
27 5 25 1
28 6 26 1
29 8 27 1
30 8 28 1
31 16 29 1
32 16 30 1
33 16 31 1
34 17 32 1
35 18 33 1
36 19 34 1
37 21 35 1
38 22 36 1
39 22 37 1
40 22 38 1
41 23 39 1
42 23 40 1
43 23 41 1
44 24 42 1
45 24 43 1
46 24 44 1
@<TRIPOS>MOLECULE
FDBD00224
14 14 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.3259 1.1655 -0.0083 O.2 1 UNK -0.2687
2 N 0.3019 -1.1915 -0.0013 N.ar 1 UNK -0.2473
3 N1 1.8445 1.1509 0.0019 N.ar 1 UNK -0.2595
4 N2 -2.4031 -1.1264 0.0027 N.am 1 UNK -0.3240
5 C -0.2605 0.0334 0.0020 C.ar 1 UNK 0.1431
6 C1 0.4971 1.1839 0.0036 C.ar 1 UNK 0.0580
7 C2 -1.7102 0.0827 0.0045 C.2 1 UNK 0.2614
8 C3 1.6492 -1.2245 -0.0033 C.ar 1 UNK 0.0465
9 C4 2.4070 -0.0741 -0.0016 C.ar 1 UNK 0.0457
10 H -3.3876 -1.1296 0.0043 H 1 UNK 0.1453
11 H1 -1.9081 -1.9774 -0.0002 H 1 UNK 0.1453
12 H2 0.0187 2.0983 0.0062 H 1 UNK 0.0853
13 H3 2.1275 -2.1390 -0.0062 H 1 UNK 0.0845
14 H4 3.4360 -0.1525 -0.0030 H 1 UNK 0.0845
@<TRIPOS>BOND
1 1 7 2
2 2 5 ar
3 2 8 ar
4 3 6 ar
5 3 9 ar
6 4 7 am
7 5 6 ar
8 5 7 1
9 8 9 ar
10 4 10 1
11 4 11 1
12 6 12 1
13 8 13 1
14 9 14 1
@<TRIPOS>MOLECULE
FDBD00225
46 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.5136 -1.0552 -1.6055 S.3 1 UNK -0.0889
2 N -4.2146 0.6988 -0.8378 N.4 1 UNK 0.2333
3 C -1.8406 0.5240 -0.1324 C.3 1 UNK 0.0003
4 C1 -0.4194 0.9972 -0.4320 C.3 1 UNK -0.0344
5 C2 -2.2354 0.8744 1.3065 C.3 1 UNK -0.0406
6 C3 -2.8402 1.1321 -1.1308 C.3 1 UNK -0.0292
7 C4 0.5956 0.3276 0.5031 C.3 1 UNK 0.0118
8 C5 -3.6888 0.4946 1.5690 C.3 1 UNK -0.0121
9 C6 -4.6198 1.0971 0.5168 C.3 1 UNK -0.0321
10 C7 0.5330 -1.1836 0.3610 C.ar 1 UNK -0.0262
11 C8 1.9793 0.9195 0.2975 C.ar 1 UNK -0.0262
12 C9 -5.1443 1.2400 -1.8294 C.3 1 UNK -0.0431
13 C10 1.3296 -1.8831 -0.5606 C.ar 1 UNK 0.0165
14 C11 2.8912 0.3882 -0.6294 C.ar 1 UNK 0.0165
15 C12 -0.3849 -1.9019 1.1481 C.ar 1 UNK -0.0569
16 C13 2.3434 2.0645 1.0284 C.ar 1 UNK -0.0569
17 C14 1.1999 -3.2744 -0.6797 C.ar 1 UNK -0.0477
18 C15 4.1397 1.0013 -0.8096 C.ar 1 UNK -0.0477
19 C16 -0.5028 -3.2860 1.0276 C.ar 1 UNK -0.0614
20 C17 3.5893 2.6640 0.8477 C.ar 1 UNK -0.0614
21 C18 0.2894 -3.9718 0.1134 C.ar 1 UNK -0.0607
22 C19 4.4868 2.1327 -0.0719 C.ar 1 UNK -0.0607
23 H -4.2400 -0.3197 -0.8870 H 1 UNK 0.2031
24 H1 -1.8667 -0.5403 -0.2391 H 1 UNK 0.0353
25 H2 -0.3693 2.0578 -0.2998 H 1 UNK 0.0279
26 H3 -0.1787 0.7315 -1.4402 H 1 UNK 0.0279
27 H4 -2.1133 1.9264 1.4589 H 1 UNK 0.0272
28 H5 -1.6081 0.3289 1.9801 H 1 UNK 0.0272
29 H6 -2.7900 2.1991 -1.0689 H 1 UNK 0.0817
30 H7 -2.5822 0.7987 -2.1142 H 1 UNK 0.0817
31 H8 0.3427 0.5325 1.5224 H 1 UNK 0.0398
32 H9 -3.9744 0.8560 2.5348 H 1 UNK 0.0317
33 H10 -3.7726 -0.5711 1.5232 H 1 UNK 0.0317
34 H11 -5.6180 0.7566 0.6973 H 1 UNK 0.0814
35 H12 -4.5677 2.1635 0.5875 H 1 UNK 0.0814
36 H13 -5.1273 2.3091 -1.7881 H 1 UNK 0.0777
37 H14 -6.1335 0.8907 -1.6188 H 1 UNK 0.0777
38 H15 -4.8521 0.9161 -2.8064 H 1 UNK 0.0777
39 H16 -0.9794 -1.3975 1.8242 H 1 UNK 0.0621
40 H17 1.6791 2.4667 1.7081 H 1 UNK 0.0621
41 H18 1.7832 -3.7863 -1.3600 H 1 UNK 0.0629
42 H19 4.8070 0.6119 -1.4938 H 1 UNK 0.0629
43 H20 -1.1768 -3.8005 1.6158 H 1 UNK 0.0618
44 H21 3.8448 3.5005 1.3955 H 1 UNK 0.0618
45 H22 0.2035 -4.9961 0.0220 H 1 UNK 0.0618
46 H23 5.4090 2.5753 -0.2084 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 13 1
2 1 14 1
3 2 6 1
4 2 9 1
5 2 12 1
6 3 4 1
7 3 5 1
8 3 6 1
9 4 7 1
10 5 8 1
11 7 10 1
12 7 11 1
13 8 9 1
14 10 13 ar
15 10 15 ar
16 11 14 ar
17 11 16 ar
18 13 17 ar
19 14 18 ar
20 15 19 ar
21 16 20 ar
22 17 21 ar
23 18 22 ar
24 19 21 ar
25 20 22 ar
26 2 23 1
27 3 24 1
28 4 25 1
29 4 26 1
30 5 27 1
31 5 28 1
32 6 29 1
33 6 30 1
34 7 31 1
35 8 32 1
36 8 33 1
37 9 34 1
38 9 35 1
39 12 36 1
40 12 37 1
41 12 38 1
42 15 39 1
43 16 40 1
44 17 41 1
45 18 42 1
46 19 43 1
47 20 44 1
48 21 45 1
49 22 46 1
@<TRIPOS>MOLECULE
FDBD00226
53 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -6.1023 3.8582 0.7111 Cl 1 UNK -0.0835
2 O 5.7020 0.5466 0.1381 O.3 1 UNK -0.3688
3 O1 9.0535 -0.6711 -0.2041 O.co2 1 UNK -0.5474
4 O2 8.2259 1.0655 1.0153 O.co2 1 UNK -0.5474
5 N -0.7164 -0.0114 -0.1012 N.4 1 UNK 0.2514
6 N1 2.0573 0.7615 -0.3614 N.4 1 UNK 0.2443
7 C -0.3377 1.3632 -0.4505 C.3 1 UNK 0.0104
8 C1 0.2971 -0.9592 -0.5805 C.3 1 UNK 0.0104
9 C2 1.0433 1.7092 0.1171 C.3 1 UNK 0.0096
10 C3 1.6785 -0.6137 -0.0141 C.3 1 UNK 0.0096
11 C4 -2.0329 -0.3409 -0.6435 C.3 1 UNK 0.0313
12 C5 3.3732 1.0908 0.1829 C.3 1 UNK -0.0075
13 C6 -3.0639 0.7240 -0.2996 C.ar 1 UNK 0.0049
14 C7 -2.5004 -1.7336 -0.2471 C.ar 1 UNK 0.0048
15 C8 4.4401 0.1806 -0.4046 C.3 1 UNK 0.0880
16 C9 -3.7880 0.5994 0.8685 C.ar 1 UNK -0.0515
17 C10 -3.2448 1.7824 -1.1667 C.ar 1 UNK -0.0515
18 C11 -3.3313 -2.4274 -1.1032 C.ar 1 UNK -0.0529
19 C12 -2.0792 -2.2617 0.9564 C.ar 1 UNK -0.0529
20 C13 -4.7338 1.5751 1.1832 C.ar 1 UNK -0.0429
21 C14 -4.1906 2.7583 -0.8520 C.ar 1 UNK -0.0429
22 C15 -3.7597 -3.7043 -0.7401 C.ar 1 UNK -0.0613
23 C16 -2.5077 -3.5386 1.3194 C.ar 1 UNK -0.0613
24 C17 -4.9351 2.6546 0.3231 C.ar 1 UNK 0.0410
25 C18 -3.3479 -4.2598 0.4711 C.ar 1 UNK -0.0617
26 C19 6.7433 -0.2839 -0.3575 C.3 1 UNK 0.0871
27 C20 8.0575 0.1362 0.2400 C.2 1 UNK 0.0673
28 H -0.7680 -0.0824 0.9150 H 1 UNK 0.2048
29 H1 2.1099 0.8331 -1.3775 H 1 UNK 0.2038
30 H2 -1.0621 2.0397 -0.0473 H 1 UNK 0.0868
31 H3 -0.3010 1.4481 -1.5165 H 1 UNK 0.0868
32 H4 0.3365 -0.9197 -1.6490 H 1 UNK 0.0868
33 H5 0.0288 -1.9419 -0.2531 H 1 UNK 0.0868
34 H6 1.3125 2.6971 -0.1935 H 1 UNK 0.0868
35 H7 0.9987 1.6529 1.1847 H 1 UNK 0.0868
36 H8 1.6552 -0.7124 1.0511 H 1 UNK 0.0868
37 H9 2.3985 -1.2837 -0.4355 H 1 UNK 0.0868
38 H10 -1.9286 -0.3534 -1.7083 H 1 UNK 0.0958
39 H11 3.3542 0.9694 1.2458 H 1 UNK 0.0837
40 H12 3.6070 2.1037 -0.0706 H 1 UNK 0.0837
41 H13 4.2224 -0.8369 -0.1550 H 1 UNK 0.0613
42 H14 4.4586 0.2814 -1.4697 H 1 UNK 0.0613
43 H15 -3.6323 -0.2026 1.4990 H 1 UNK 0.0623
44 H16 -2.6894 1.8507 -2.0338 H 1 UNK 0.0623
45 H17 -3.6308 -2.0083 -1.9975 H 1 UNK 0.0622
46 H18 -1.4574 -1.7208 1.5776 H 1 UNK 0.0622
47 H19 -5.2847 1.4983 2.0525 H 1 UNK 0.0632
48 H20 -4.3395 3.5569 -1.4885 H 1 UNK 0.0632
49 H21 -4.3813 -4.2379 -1.3677 H 1 UNK 0.0618
50 H22 -2.2031 -3.9497 2.2156 H 1 UNK 0.0618
51 H23 -3.6648 -5.2045 0.7397 H 1 UNK 0.0618
52 H24 6.7925 -0.1945 -1.4226 H 1 UNK 0.0622
53 H25 6.5423 -1.3002 -0.0900 H 1 UNK 0.0622
@<TRIPOS>BOND
1 1 24 1
2 2 15 1
3 2 26 1
4 3 27 ar
5 4 27 ar
6 5 7 1
7 5 8 1
8 5 11 1
9 6 9 1
10 6 10 1
11 6 12 1
12 7 9 1
13 8 10 1
14 11 13 1
15 11 14 1
16 12 15 1
17 13 16 ar
18 13 17 ar
19 14 18 ar
20 14 19 ar
21 16 20 ar
22 17 21 ar
23 18 22 ar
24 19 23 ar
25 20 24 ar
26 21 24 ar
27 22 25 ar
28 23 25 ar
29 26 27 1
30 5 28 1
31 6 29 1
32 7 30 1
33 7 31 1
34 8 32 1
35 8 33 1
36 9 34 1
37 9 35 1
38 10 36 1
39 10 37 1
40 11 38 1
41 12 39 1
42 12 40 1
43 15 41 1
44 15 42 1
45 16 43 1
46 17 44 1
47 18 45 1
48 19 46 1
49 20 47 1
50 21 48 1
51 22 49 1
52 23 50 1
53 25 51 1
54 26 52 1
55 26 53 1
@<TRIPOS>MOLECULE
FDBD00227
56 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.0843 0.8725 -2.0766 S.3 1 UNK -0.1111
2 O -1.2423 1.3982 1.7564 O.3 1 UNK -0.4506
3 O1 -0.0620 -0.9584 1.6291 O.2 1 UNK -0.2711
4 O2 -5.9447 -1.3799 -0.9650 O.3 1 UNK -0.4951
5 O3 0.4519 1.3760 3.3269 O.2 1 UNK -0.2511
6 N 1.7616 -0.1508 0.4361 N.am 1 UNK -0.2622
7 N1 3.9701 -3.1589 0.1749 N.4 1 UNK 0.2320
8 C -0.9826 1.3472 -0.6617 C.3 1 UNK 0.0805
9 C1 -0.2912 1.2407 0.7067 C.3 1 UNK 0.1947
10 C2 0.4551 -0.0697 0.9451 C.2 1 UNK 0.2623
11 C3 2.6071 -1.2569 0.8853 C.3 1 UNK 0.0600
12 C4 2.3644 0.8365 -0.4148 C.ar 1 UNK 0.0500
13 C5 -2.3160 0.6143 -0.7436 C.ar 1 UNK -0.0299
14 C6 1.6821 1.4295 -1.4980 C.ar 1 UNK 0.0300
15 C7 3.1078 -2.0810 -0.2918 C.3 1 UNK -0.0158
16 C8 3.7002 1.2148 -0.1793 C.ar 1 UNK -0.0392
17 C9 2.3287 2.3981 -2.2849 C.ar 1 UNK -0.0465
18 C10 -2.3564 -0.7697 -0.5931 C.ar 1 UNK -0.0539
19 C11 -3.4887 1.3314 -0.9677 C.ar 1 UNK -0.0539
20 C12 4.3276 2.1847 -0.9629 C.ar 1 UNK -0.0599
21 C13 3.6393 2.7820 -2.0106 C.ar 1 UNK -0.0606
22 C14 -3.5770 -1.4408 -0.6673 C.ar 1 UNK -0.0197
23 C15 -4.7094 0.6602 -1.0417 C.ar 1 UNK -0.0197
24 C16 3.2482 -4.0338 1.1010 C.3 1 UNK -0.0433
25 C17 4.4864 -3.9333 -0.9556 C.3 1 UNK -0.0433
26 C18 -4.7534 -0.7258 -0.8915 C.ar 1 UNK 0.1201
27 C19 -0.7319 1.4515 3.0266 C.2 1 UNK 0.3047
28 C20 -1.8409 1.6185 4.0206 C.3 1 UNK 0.0333
29 C21 -5.9185 -2.7973 -0.8026 C.3 1 UNK 0.0788
30 H 4.7586 -2.7426 0.6702 H 1 UNK 0.2028
31 H1 -1.1850 2.3945 -0.7463 H 1 UNK 0.0506
32 H2 0.4359 2.0257 0.7041 H 1 UNK 0.0848
33 H3 2.0392 -1.8880 1.5365 H 1 UNK 0.0521
34 H4 3.4535 -0.8495 1.3977 H 1 UNK 0.0521
35 H5 2.2709 -2.4986 -0.8116 H 1 UNK 0.0830
36 H6 3.6676 -1.4469 -0.9471 H 1 UNK 0.0830
37 H7 4.2255 0.7663 0.5875 H 1 UNK 0.0636
38 H8 1.8261 2.8303 -3.0759 H 1 UNK 0.0629
39 H9 -1.4853 -1.2975 -0.4271 H 1 UNK 0.0622
40 H10 -3.4547 2.3568 -1.0787 H 1 UNK 0.0622
41 H11 5.3027 2.4578 -0.7637 H 1 UNK 0.0618
42 H12 4.0971 3.5077 -2.5840 H 1 UNK 0.0618
43 H13 -3.6096 -2.4663 -0.5563 H 1 UNK 0.0654
44 H14 -5.5799 1.1891 -1.2076 H 1 UNK 0.0654
45 H15 2.4166 -4.4791 0.5960 H 1 UNK 0.0777
46 H16 2.8951 -3.4597 1.9320 H 1 UNK 0.0777
47 H17 3.9054 -4.8019 1.4516 H 1 UNK 0.0777
48 H18 3.6702 -4.3772 -1.4863 H 1 UNK 0.0777
49 H19 5.1369 -4.7020 -0.5939 H 1 UNK 0.0777
50 H20 5.0294 -3.2865 -1.6127 H 1 UNK 0.0777
51 H21 -2.7782 1.6574 3.5060 H 1 UNK 0.0342
52 H22 -1.6961 2.5269 4.5672 H 1 UNK 0.0342
53 H23 -1.8401 0.7905 4.6983 H 1 UNK 0.0342
54 H24 -6.9131 -3.1838 -0.8819 H 1 UNK 0.0660
55 H25 -5.5177 -3.0387 0.1597 H 1 UNK 0.0660
56 H26 -5.3051 -3.2322 -1.5638 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 8 1
2 1 14 1
3 2 9 1
4 2 27 1
5 3 10 2
6 4 26 1
7 4 29 1
8 5 27 2
9 6 10 am
10 6 11 1
11 6 12 1
12 7 15 1
13 7 24 1
14 7 25 1
15 8 9 1
16 8 13 1
17 9 10 1
18 11 15 1
19 12 14 ar
20 12 16 ar
21 13 18 ar
22 13 19 ar
23 14 17 ar
24 16 20 ar
25 17 21 ar
26 18 22 ar
27 19 23 ar
28 20 21 ar
29 22 26 ar
30 23 26 ar
31 27 28 1
32 7 30 1
33 8 31 1
34 9 32 1
35 11 33 1
36 11 34 1
37 15 35 1
38 15 36 1
39 16 37 1
40 17 38 1
41 18 39 1
42 19 40 1
43 20 41 1
44 21 42 1
45 22 43 1
46 23 44 1
47 24 45 1
48 24 46 1
49 24 47 1
50 25 48 1
51 25 49 1
52 25 50 1
53 28 51 1
54 28 52 1
55 28 53 1
56 29 54 1
57 29 55 1
58 29 56 1
@<TRIPOS>MOLECULE
FDBD00228
42 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 4.6930 -1.5511 0.0999 N.4 1 UNK 0.2248
2 C -0.1033 -0.3919 0.7081 C.3 1 UNK 0.0105
3 C1 0.9083 -1.2778 -0.0324 C.3 1 UNK -0.0373
4 C2 0.1512 1.0911 0.4848 C.ar 1 UNK -0.0328
5 C3 -1.5424 -0.8081 0.4439 C.ar 1 UNK -0.0328
6 C4 2.3332 -0.9641 0.4070 C.3 1 UNK -0.0117
7 C5 -0.1203 1.7450 -0.7330 C.ar 1 UNK -0.0213
8 C6 -2.1969 -0.5834 -0.7831 C.ar 1 UNK -0.0213
9 C7 3.3310 -1.8715 -0.3106 C.3 1 UNK -0.0339
10 C8 0.7070 1.8360 1.5446 C.ar 1 UNK -0.0574
11 C9 -2.2415 -1.4700 1.4733 C.ar 1 UNK -0.0574
12 C10 -0.6748 1.0724 -1.9160 C.2 1 UNK -0.0537
13 C11 -1.5668 0.0720 -1.9377 C.2 1 UNK -0.0537
14 C12 0.1907 3.1108 -0.8644 C.ar 1 UNK -0.0543
15 C13 -3.5155 -1.0438 -0.9538 C.ar 1 UNK -0.0543
16 C14 0.9950 3.1927 1.4032 C.ar 1 UNK -0.0614
17 C15 -3.5534 -1.9064 1.2934 C.ar 1 UNK -0.0614
18 C16 0.7386 3.8302 0.1967 C.ar 1 UNK -0.0612
19 C17 -4.1900 -1.6953 0.0779 C.ar 1 UNK -0.0612
20 C18 5.6570 -2.3869 -0.6018 C.3 1 UNK -0.0449
21 H 4.7846 -1.7064 1.1038 H 1 UNK 0.2011
22 H1 4.8811 -0.5748 -0.1280 H 1 UNK 0.2011
23 H2 0.0527 -0.5537 1.7542 H 1 UNK 0.0398
24 H3 0.8205 -1.1048 -1.0847 H 1 UNK 0.0276
25 H4 0.6980 -2.3013 0.1980 H 1 UNK 0.0276
26 H5 2.4167 -1.1158 1.4629 H 1 UNK 0.0317
27 H6 2.5536 0.0534 0.1598 H 1 UNK 0.0317
28 H7 3.1195 -2.8915 -0.0662 H 1 UNK 0.0814
29 H8 3.2413 -1.7211 -1.3662 H 1 UNK 0.0814
30 H9 0.9046 1.3679 2.4428 H 1 UNK 0.0621
31 H10 -1.7731 -1.6349 2.3780 H 1 UNK 0.0621
32 H11 -0.3400 1.4078 -2.8328 H 1 UNK 0.0624
33 H12 -1.8417 -0.2769 -2.8692 H 1 UNK 0.0624
34 H13 0.0102 3.5882 -1.7614 H 1 UNK 0.0624
35 H14 -3.9913 -0.8968 -1.8577 H 1 UNK 0.0624
36 H15 1.3975 3.7215 2.1928 H 1 UNK 0.0618
37 H16 -4.0497 -2.3848 2.0614 H 1 UNK 0.0618
38 H17 0.9530 4.8336 0.0857 H 1 UNK 0.0618
39 H18 -5.1597 -2.0197 -0.0616 H 1 UNK 0.0618
40 H19 5.4715 -3.4153 -0.3718 H 1 UNK 0.0777
41 H20 6.6475 -2.1253 -0.2928 H 1 UNK 0.0777
42 H21 5.5604 -2.2342 -1.6564 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 9 1
2 1 20 1
3 2 3 1
4 2 4 1
5 2 5 1
6 3 6 1
7 4 7 ar
8 4 10 ar
9 5 8 ar
10 5 11 ar
11 6 9 1
12 7 12 1
13 7 14 ar
14 8 13 1
15 8 15 ar
16 10 16 ar
17 11 17 ar
18 12 13 2
19 14 18 ar
20 15 19 ar
21 16 18 ar
22 17 19 ar
23 1 21 1
24 1 22 1
25 2 23 1
26 3 24 1
27 3 25 1
28 6 26 1
29 6 27 1
30 9 28 1
31 9 29 1
32 10 30 1
33 11 31 1
34 12 32 1
35 13 33 1
36 14 34 1
37 15 35 1
38 16 36 1
39 17 37 1
40 18 38 1
41 19 39 1
42 20 40 1
43 20 41 1
44 20 42 1
@<TRIPOS>MOLECULE
FDBD00229
23 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.0148 1.6696 0.8112 O.2 1 UNK -0.2702
2 O1 -2.9484 -0.2200 -1.5425 O.co2 1 UNK -0.5482
3 O2 -4.9230 -0.1561 -0.4268 O.co2 1 UNK -0.5482
4 N -1.4812 -0.5907 0.5870 N.am 1 UNK -0.3061
5 N1 4.8299 -0.4894 -0.5444 N.pl3 1 UNK -0.3580
6 C 0.7829 0.2540 0.2982 C.ar 1 UNK 0.0368
7 C1 -0.6184 0.5115 0.5909 C.2 1 UNK 0.2444
8 C2 1.5741 1.2569 -0.2618 C.ar 1 UNK -0.0479
9 C3 1.3355 -0.9957 0.5784 C.ar 1 UNK -0.0479
10 C4 3.4709 -0.2396 -0.2617 C.ar 1 UNK 0.0246
11 C5 2.9181 1.0101 -0.5418 C.ar 1 UNK -0.0403
12 C6 2.6796 -1.2425 0.2984 C.ar 1 UNK -0.0403
13 C7 -2.9016 -0.4942 0.8357 C.3 1 UNK 0.0515
14 C8 -3.7037 -0.2738 -0.4209 C.2 1 UNK 0.0588
15 H -1.0998 -1.4799 0.4050 H 1 UNK 0.1494
16 H1 5.3886 0.2183 -0.9397 H 1 UNK 0.1423
17 H2 5.2198 -1.3714 -0.3464 H 1 UNK 0.1423
18 H3 1.1652 2.1815 -0.4690 H 1 UNK 0.0626
19 H4 0.7500 -1.7377 0.9928 H 1 UNK 0.0626
20 H5 3.5035 1.7521 -0.9562 H 1 UNK 0.0636
21 H6 3.0885 -2.1671 0.5056 H 1 UNK 0.0636
22 H7 -3.0768 0.3256 1.5007 H 1 UNK 0.0523
23 H8 -3.2173 -1.4249 1.2589 H 1 UNK 0.0523
@<TRIPOS>BOND
1 1 7 2
2 2 14 ar
3 3 14 ar
4 4 7 am
5 4 13 1
6 5 10 1
7 6 7 1
8 6 8 ar
9 6 9 ar
10 8 11 ar
11 9 12 ar
12 10 11 ar
13 10 12 ar
14 13 14 1
15 4 15 1
16 5 16 1
17 5 17 1
18 8 18 1
19 9 19 1
20 11 20 1
21 12 21 1
22 13 22 1
23 13 23 1
@<TRIPOS>MOLECULE
FDBD00230
55 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.5200 2.2865 -1.1269 O.3 1 UNK -0.3674
2 O1 4.6676 -0.2061 -0.5176 O.2 1 UNK -0.2730
3 O2 -5.1607 1.6441 -0.1105 O.3 1 UNK -0.4914
4 O3 -2.8481 3.0592 0.4984 O.3 1 UNK -0.4914
5 N 3.6848 0.0602 1.5770 N.am 1 UNK -0.3131
6 N1 1.0142 -2.8661 -0.2105 N.pl3 1 UNK -0.3026
7 N2 -0.2563 -0.9076 0.0240 N.ar 1 UNK -0.2141
8 N3 -1.2994 -3.0016 -0.5535 N.ar 1 UNK -0.1992
9 N4 -3.6236 -3.1311 -0.8962 N.pl3 1 UNK -0.3425
10 C 3.9668 1.9723 0.1541 C.3 1 UNK 0.1343
11 C1 2.5026 2.3678 0.1265 C.3 1 UNK -0.0159
12 C2 2.1698 2.2883 -1.3442 C.3 1 UNK -0.0266
13 C3 3.4633 2.7397 -1.9837 C.3 1 UNK 0.0487
14 C4 4.1593 0.5009 0.3485 C.2 1 UNK 0.2419
15 C5 3.7311 -1.3133 1.9973 C.3 1 UNK 0.0131
16 C6 2.4782 -2.0913 1.5996 C.3 1 UNK -0.0215
17 C7 2.2102 -2.1080 0.0951 C.3 1 UNK 0.0160
18 C8 -0.2449 -2.2281 -0.2490 C.ar 1 UNK 0.2198
19 C9 1.1260 -4.2831 -0.4899 C.3 1 UNK 0.0034
20 C10 -2.6287 -0.9967 -0.3164 C.ar 1 UNK 0.0437
21 C11 -1.4520 -0.2935 -0.0103 C.ar 1 UNK 0.0816
22 C12 -2.4804 -2.3556 -0.5794 C.ar 1 UNK 0.1291
23 C13 -3.8734 -0.3441 -0.3495 C.ar 1 UNK -0.0038
24 C14 -1.5603 1.0688 0.2586 C.ar 1 UNK 0.0099
25 C15 -3.9523 1.0180 -0.0766 C.ar 1 UNK 0.1623
26 C16 -2.7944 1.7249 0.2277 C.ar 1 UNK 0.1635
27 C17 -5.9043 1.6861 1.1064 C.3 1 UNK 0.0790
28 C18 -1.6152 3.7091 0.8010 C.3 1 UNK 0.0790
29 H 3.2964 0.7234 2.1922 H 1 UNK 0.1488
30 H1 -3.5294 -4.0930 -1.0838 H 1 UNK 0.1437
31 H2 -4.5119 -2.7079 -0.9286 H 1 UNK 0.1437
32 H3 4.4322 2.4924 0.9651 H 1 UNK 0.0693
33 H4 2.3631 3.3602 0.5014 H 1 UNK 0.0296
34 H5 1.8817 1.7472 0.7383 H 1 UNK 0.0296
35 H6 1.3622 2.9434 -1.5961 H 1 UNK 0.0288
36 H7 1.8467 1.3189 -1.6617 H 1 UNK 0.0288
37 H8 3.5652 2.3072 -2.9571 H 1 UNK 0.0560
38 H9 3.4877 3.8032 -2.0994 H 1 UNK 0.0560
39 H10 3.8292 -1.3427 3.0624 H 1 UNK 0.0462
40 H11 4.5662 -1.7731 1.5115 H 1 UNK 0.0462
41 H12 1.6362 -1.6455 2.0867 H 1 UNK 0.0295
42 H13 2.6358 -3.1067 1.8979 H 1 UNK 0.0295
43 H14 2.0848 -1.1027 -0.2492 H 1 UNK 0.0465
44 H15 3.0416 -2.5708 -0.3943 H 1 UNK 0.0465
45 H16 2.1505 -4.5821 -0.4128 H 1 UNK 0.0429
46 H17 0.7703 -4.4807 -1.4795 H 1 UNK 0.0429
47 H18 0.5398 -4.8332 0.2163 H 1 UNK 0.0429
48 H19 -4.7286 -0.8753 -0.5762 H 1 UNK 0.0663
49 H20 -0.7094 1.6066 0.4860 H 1 UNK 0.0677
50 H21 -6.8271 2.2024 0.9428 H 1 UNK 0.0660
51 H22 -5.3362 2.1992 1.8540 H 1 UNK 0.0660
52 H23 -6.1073 0.6882 1.4350 H 1 UNK 0.0660
53 H24 -1.7963 4.7461 0.9925 H 1 UNK 0.0660
54 H25 -0.9472 3.6110 -0.0291 H 1 UNK 0.0660
55 H26 -1.1771 3.2577 1.6666 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 10 1
2 1 13 1
3 2 14 2
4 3 25 1
5 3 27 1
6 4 26 1
7 4 28 1
8 5 14 am
9 5 15 1
10 6 17 1
11 6 18 1
12 6 19 1
13 7 18 ar
14 7 21 ar
15 8 18 ar
16 8 22 ar
17 9 22 1
18 10 11 1
19 10 14 1
20 11 12 1
21 12 13 1
22 15 16 1
23 16 17 1
24 20 21 ar
25 20 22 ar
26 20 23 ar
27 21 24 ar
28 23 25 ar
29 24 26 ar
30 25 26 ar
31 5 29 1
32 9 30 1
33 9 31 1
34 10 32 1
35 11 33 1
36 11 34 1
37 12 35 1
38 12 36 1
39 13 37 1
40 13 38 1
41 15 39 1
42 15 40 1
43 16 41 1
44 16 42 1
45 17 43 1
46 17 44 1
47 19 45 1
48 19 46 1
49 19 47 1
50 23 48 1
51 24 49 1
52 27 50 1
53 27 51 1
54 27 52 1
55 28 53 1
56 28 54 1
57 28 55 1
@<TRIPOS>MOLECULE
FDBD00231
19 19 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.1474 1.3792 0.0046 O.3 1 UNK -0.4345
2 O1 -0.7756 -2.0562 0.0134 O.2 1 UNK -0.2707
3 O2 2.1297 1.4912 0.0095 O.2 1 UNK -0.2258
4 N 0.9918 -0.5320 -0.0061 N.am 1 UNK -0.2073
5 C -1.1440 0.3423 -0.0026 C.3 1 UNK 0.1851
6 C1 -0.3199 -0.9221 0.0035 C.2 1 UNK 0.2675
7 C2 -1.9722 0.4549 -1.2734 C.3 1 UNK -0.0163
8 C3 -1.9896 0.4544 1.2568 C.3 1 UNK -0.0163
9 C4 1.1032 0.8253 0.0034 C.2 1 UNK 0.4101
10 C5 2.1242 -1.4370 -0.0092 C.3 1 UNK 0.0142
11 H -1.3310 0.3698 -2.1257 H 1 UNK 0.0273
12 H1 -2.4679 1.4030 -1.2932 H 1 UNK 0.0273
13 H2 -2.7004 -0.3288 -1.2952 H 1 UNK 0.0273
14 H3 -1.3601 0.3689 2.1178 H 1 UNK 0.0273
15 H4 -2.7180 -0.3293 1.2683 H 1 UNK 0.0273
16 H5 -2.4855 1.4024 1.2702 H 1 UNK 0.0273
17 H6 1.7730 -2.4477 -0.0170 H 1 UNK 0.0434
18 H7 2.7154 -1.2716 0.8672 H 1 UNK 0.0434
19 H8 2.7201 -1.2597 -0.8801 H 1 UNK 0.0434
@<TRIPOS>BOND
1 1 5 1
2 1 9 1
3 2 6 2
4 3 9 2
5 4 6 am
6 4 9 am
7 4 10 1
8 5 6 1
9 5 7 1
10 5 8 1
11 7 11 1
12 7 12 1
13 7 13 1
14 8 14 1
15 8 15 1
16 8 16 1
17 10 17 1
18 10 18 1
19 10 19 1
@<TRIPOS>MOLECULE
FDBD00232
34 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -4.6377 1.9596 -0.3568 F 1 UNK -0.1659
2 F1 -5.1007 -0.1348 -0.6784 F 1 UNK -0.1659
3 F2 -4.6711 0.5853 1.3281 F 1 UNK -0.1659
4 O 1.2311 1.7292 1.5860 O.2 1 UNK -0.2962
5 O1 4.0262 -1.6753 0.1240 O.2 1 UNK -0.2962
6 O2 1.7087 -0.8457 -1.7852 O.2 1 UNK -0.2908
7 O3 -1.2598 -3.2483 0.8333 O.2 1 UNK -0.3961
8 O4 0.7553 -2.6444 0.2057 O.2 1 UNK -0.1300
9 N -0.4636 -2.4002 0.3663 N.4 1 UNK 0.0067
10 C 2.2617 -0.0746 0.3905 C.3 1 UNK 0.1381
11 C1 4.5019 1.8394 0.2096 C.3 1 UNK -0.0396
12 C2 3.0808 2.3785 0.2188 C.3 1 UNK 0.0074
13 C3 4.5861 0.5408 -0.5753 C.3 1 UNK 0.0074
14 C4 2.1417 1.3698 0.8378 C.2 1 UNK 0.1510
15 C5 3.6738 -0.4981 0.0340 C.2 1 UNK 0.1510
16 C6 1.3074 -0.3865 -0.7184 C.2 1 UNK 0.1827
17 C7 -0.1471 -0.1335 -0.5153 C.ar 1 UNK 0.0486
18 C8 -0.9605 -1.1168 0.0057 C.ar 1 UNK 0.1326
19 C9 -0.6271 1.1114 -0.8669 C.ar 1 UNK -0.0485
20 C10 -2.8284 0.4062 -0.1638 C.ar 1 UNK 0.0570
21 C11 -2.3170 -0.8442 0.1835 C.ar 1 UNK -0.0193
22 C12 -1.9834 1.3840 -0.6890 C.ar 1 UNK -0.0493
23 C13 -4.2783 0.6983 0.0257 C.3 1 UNK 0.4175
24 H -0.9495 -4.0985 1.0760 H 1 UNK 0.3292
25 H1 1.9930 -0.6580 1.2463 H 1 UNK 0.0537
26 H2 4.8149 1.6604 1.2170 H 1 UNK 0.0273
27 H3 5.1379 2.5621 -0.2574 H 1 UNK 0.0273
28 H4 2.7723 2.5778 -0.7862 H 1 UNK 0.0342
29 H5 3.0538 3.2792 0.7958 H 1 UNK 0.0342
30 H6 5.5936 0.1811 -0.5562 H 1 UNK 0.0342
31 H7 4.2820 0.7231 -1.5849 H 1 UNK 0.0342
32 H8 0.0062 1.8281 -1.2546 H 1 UNK 0.0625
33 H9 -2.9421 -1.5676 0.5720 H 1 UNK 0.0646
34 H10 -2.3618 2.3091 -0.9459 H 1 UNK 0.0623
@<TRIPOS>BOND
1 1 23 1
2 2 23 1
3 3 23 1
4 4 14 2
5 5 15 2
6 6 16 2
7 7 9 1
8 8 9 2
9 9 18 1
10 10 14 1
11 10 15 1
12 10 16 1
13 11 12 1
14 11 13 1
15 12 14 1
16 13 15 1
17 16 17 1
18 17 18 ar
19 17 19 ar
20 18 21 ar
21 19 22 ar
22 20 21 ar
23 20 22 ar
24 20 23 1
25 7 24 1
26 10 25 1
27 11 26 1
28 11 27 1
29 12 28 1
30 12 29 1
31 13 30 1
32 13 31 1
33 19 32 1
34 21 33 1
35 22 34 1
@<TRIPOS>MOLECULE
FDBD00233
34 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -0.0754 -4.4844 0.9755 Cl 1 UNK -0.0835
2 O -0.6431 2.9072 0.7473 O.2 1 UNK -0.2744
3 O1 2.9585 2.9475 -0.2587 O.2 1 UNK -0.2747
4 N -0.4181 0.6075 0.3481 N.am 1 UNK -0.2381
5 N1 2.4836 0.6940 -0.6072 N.am 1 UNK -0.2724
6 C 0.4496 -0.5457 0.2487 C.ar 1 UNK 0.0640
7 C1 1.7872 -0.5066 -0.2250 C.ar 1 UNK 0.0579
8 C2 1.4412 1.9205 1.2398 C.3 1 UNK 0.1017
9 C3 0.0192 1.8674 0.7700 C.2 1 UNK 0.2330
10 C4 2.3595 1.9162 0.0544 C.2 1 UNK 0.2284
11 C5 -1.8015 0.4293 -0.0317 C.ar 1 UNK 0.0414
12 C6 -0.0883 -1.8016 0.6307 C.ar 1 UNK -0.0198
13 C7 2.4806 -1.7328 -0.3669 C.ar 1 UNK -0.0371
14 C8 3.4738 0.6070 -1.6815 C.3 1 UNK 0.0084
15 C9 0.6299 -2.9882 0.5037 C.ar 1 UNK 0.0429
16 C10 1.9133 -2.9547 -0.0083 C.ar 1 UNK -0.0415
17 C11 -2.1327 -0.5080 -1.0031 C.ar 1 UNK -0.0399
18 C12 -2.7862 1.1965 0.5794 C.ar 1 UNK -0.0399
19 C13 -3.4678 -0.6804 -1.3688 C.ar 1 UNK -0.0600
20 C14 -4.1212 1.0240 0.2140 C.ar 1 UNK -0.0600
21 C15 -4.4620 0.0855 -0.7602 C.ar 1 UNK -0.0616
22 H 1.6463 1.0680 1.8530 H 1 UNK 0.0454
23 H1 1.5961 2.8139 1.8079 H 1 UNK 0.0454
24 H2 -1.0450 -1.8373 1.0161 H 1 UNK 0.0651
25 H3 3.4392 -1.7217 -0.7490 H 1 UNK 0.0637
26 H4 3.4623 -0.3785 -2.0982 H 1 UNK 0.0433
27 H5 4.4465 0.8165 -1.2879 H 1 UNK 0.0433
28 H6 3.2365 1.3194 -2.4438 H 1 UNK 0.0433
29 H7 2.4486 -3.8293 -0.1245 H 1 UNK 0.0633
30 H8 -1.3949 -1.0734 -1.4514 H 1 UNK 0.0636
31 H9 -2.5310 1.8901 1.2997 H 1 UNK 0.0636
32 H10 -3.7199 -1.3746 -2.0896 H 1 UNK 0.0618
33 H11 -4.8568 1.5907 0.6643 H 1 UNK 0.0618
34 H12 -5.4497 -0.0421 -1.0306 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 15 1
2 2 9 2
3 3 10 2
4 4 6 1
5 4 9 am
6 4 11 1
7 5 7 1
8 5 10 am
9 5 14 1
10 6 7 ar
11 6 12 ar
12 7 13 ar
13 8 9 1
14 8 10 1
15 11 17 ar
16 11 18 ar
17 12 15 ar
18 13 16 ar
19 15 16 ar
20 17 19 ar
21 18 20 ar
22 19 21 ar
23 20 21 ar
24 8 22 1
25 8 23 1
26 12 24 1
27 13 25 1
28 14 26 1
29 14 27 1
30 14 28 1
31 16 29 1
32 17 30 1
33 18 31 1
34 19 32 1
35 20 33 1
36 21 34 1
@<TRIPOS>MOLECULE
FDBD00234
40 41 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 15.5526 -10.1903 -0.2979 C.3 1 UNK 0.0192
2 N 16.7650 -9.4951 0.1656 N.4 1 UNK 0.2711
3 C1 15.5424 -11.6441 0.2151 C.3 1 UNK 0.1280
4 N1 14.3504 -9.5026 0.2002 N.4 1 UNK 0.3354
5 C2 17.9680 -10.1440 -0.3838 C.3 1 UNK -0.0265
6 C3 16.7275 -8.0814 -0.2464 C.3 1 UNK -0.0265
7 C4 14.2385 -12.3263 -0.2417 C.3 1 UNK 0.1031
8 C5 13.1367 -10.1668 -0.3009 C.3 1 UNK 0.1099
9 C6 19.2307 -9.4894 0.2108 C.3 1 UNK -0.0121
10 C7 17.9330 -7.3314 0.3545 C.3 1 UNK -0.0121
11 N2 13.0704 -11.5485 0.2066 N.4 1 UNK 0.5528
12 N3 14.1848 -13.6849 0.3180 N.4 1 UNK 0.2597
13 N4 11.9605 -9.4083 0.1500 N.4 1 UNK 0.2956
14 C8 19.2396 -7.9870 -0.1347 C.3 1 UNK -0.0434
15 O 12.0016 -12.1105 -0.2194 O.3 1 UNK -0.2645
16 H 15.5526 -10.1864 -1.3679 H 1 UNK 0.1480
17 H1 16.7989 -9.5447 1.1838 H 1 UNK 0.2094
18 H2 15.5944 -11.6481 1.2838 H 1 UNK 0.0501
19 H3 16.3851 -12.1730 -0.1786 H 1 UNK 0.0501
20 H4 14.3602 -8.5341 -0.1195 H 1 UNK 0.2209
21 H5 14.3488 -9.5344 1.2197 H 1 UNK 0.2209
22 H6 17.9774 -10.0325 -1.4479 H 1 UNK 0.0816
23 H7 17.9559 -11.1836 -0.1308 H 1 UNK 0.0816
24 H8 15.8205 -7.6335 0.1023 H 1 UNK 0.0816
25 H9 16.7707 -8.0228 -1.3139 H 1 UNK 0.0816
26 H10 14.2202 -12.3772 -1.3103 H 1 UNK 0.1535
27 H11 13.1584 -10.1986 -1.3702 H 1 UNK 0.2227
28 H12 20.1017 -9.9554 -0.2003 H 1 UNK 0.0317
29 H13 19.2299 -9.6117 1.2738 H 1 UNK 0.0317
30 H14 17.8874 -7.3799 1.4224 H 1 UNK 0.0317
31 H15 17.9084 -6.3079 0.0434 H 1 UNK 0.0317
32 H16 14.2024 -13.6339 1.3366 H 1 UNK 0.2053
33 H17 14.9893 -14.2196 -0.0096 H 1 UNK 0.2053
34 H18 13.3255 -14.1436 0.0153 H 1 UNK 0.2053
35 H19 11.9441 -9.3807 1.1695 H 1 UNK 0.2119
36 H20 11.1126 -9.8609 -0.1916 H 1 UNK 0.2119
37 H21 12.0089 -8.4571 -0.2151 H 1 UNK 0.2119
38 H22 19.3223 -7.8667 -1.1947 H 1 UNK 0.0269
39 H23 20.0722 -7.5184 0.3472 H 1 UNK 0.0269
40 H24 11.9590 -13.0199 0.1153 H 1 UNK 0.2763
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 4 8 1
8 5 9 1
9 6 10 1
10 7 11 1
11 7 12 1
12 8 11 1
13 8 13 1
14 9 14 1
15 10 14 1
16 11 15 1
17 1 16 1
18 2 17 1
19 3 18 1
20 3 19 1
21 4 20 1
22 4 21 1
23 5 22 1
24 5 23 1
25 6 24 1
26 6 25 1
27 7 26 1
28 8 27 1
29 9 28 1
30 9 29 1
31 10 30 1
32 10 31 1
33 12 32 1
34 12 33 1
35 12 34 1
36 13 35 1
37 13 36 1
38 13 37 1
39 14 38 1
40 14 39 1
41 15 40 1
@<TRIPOS>MOLECULE
FDBD00235
57 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.0429 0.4312 -1.1653 O.3 1 UNK -0.4500
2 O1 -4.9996 -0.8734 1.1126 O.2 1 UNK -0.2934
3 O2 6.7520 0.4726 -1.1939 O.2 1 UNK -0.2927
4 O3 -5.1842 1.2118 -0.7883 O.2 1 UNK -0.2511
5 C -1.5662 -0.6271 0.4820 C.3 1 UNK 0.0182
6 C1 -0.7674 0.6916 0.6551 C.3 1 UNK -0.0249
7 C2 0.6938 0.4441 1.0546 C.3 1 UNK -0.0155
8 C3 1.3694 -0.3792 -0.0898 C.3 1 UNK -0.0251
9 C4 -2.9682 -0.0395 0.1769 C.3 1 UNK 0.1759
10 C5 -0.9029 -1.4399 -0.6440 C.3 1 UNK -0.0430
11 C6 -1.6599 1.5215 1.5754 C.3 1 UNK -0.0450
12 C7 0.5941 -1.6892 -0.3727 C.3 1 UNK -0.0482
13 C8 2.9132 -0.5472 0.1501 C.3 1 UNK -0.0032
14 C9 -3.0965 1.1564 1.1468 C.3 1 UNK -0.0049
15 C10 -1.6193 -1.4929 1.7727 C.3 1 UNK -0.0552
16 C11 1.4654 1.7090 1.3204 C.2 1 UNK -0.0801
17 C12 3.5412 0.8464 0.3069 C.2 1 UNK -0.0382
18 C13 3.5551 -1.2532 -1.0742 C.3 1 UNK -0.0363
19 C14 -4.0857 -1.0315 0.3045 C.2 1 UNK 0.1741
20 C15 3.2053 -1.3738 1.4247 C.3 1 UNK -0.0553
21 C16 2.7470 1.8744 0.9653 C.2 1 UNK -0.0616
22 C17 5.0784 -1.2299 -1.0563 C.3 1 UNK 0.0107
23 C18 4.7642 1.1610 -0.1525 C.2 1 UNK -0.0155
24 C19 -4.0358 -2.2282 -0.6064 C.3 1 UNK -0.0020
25 C20 5.6140 0.1630 -0.8440 C.2 1 UNK 0.1564
26 C21 -4.2148 1.0403 -1.5149 C.2 1 UNK 0.3049
27 C22 -4.1498 1.4816 -2.9456 C.3 1 UNK 0.0333
28 H -0.5917 1.2495 -0.2409 H 1 UNK 0.0313
29 H1 0.7020 -0.0942 1.9793 H 1 UNK 0.0349
30 H2 1.3049 0.1752 -1.0027 H 1 UNK 0.0315
31 H3 -1.0022 -0.9013 -1.5632 H 1 UNK 0.0272
32 H4 -1.3916 -2.3903 -0.6970 H 1 UNK 0.0272
33 H5 -1.4777 2.5669 1.4379 H 1 UNK 0.0270
34 H6 -1.4789 1.3194 2.6104 H 1 UNK 0.0270
35 H7 0.6867 -2.3334 0.4766 H 1 UNK 0.0269
36 H8 1.0148 -2.1340 -1.2502 H 1 UNK 0.0269
37 H9 -3.6791 0.8802 2.0007 H 1 UNK 0.0308
38 H10 -3.5859 1.9855 0.6798 H 1 UNK 0.0308
39 H11 -2.0798 -0.9325 2.5594 H 1 UNK 0.0237
40 H12 -0.6253 -1.7632 2.0620 H 1 UNK 0.0237
41 H13 -2.1894 -2.3787 1.5848 H 1 UNK 0.0237
42 H14 0.9842 2.4863 1.7992 H 1 UNK 0.0575
43 H15 3.2188 -0.7624 -1.9635 H 1 UNK 0.0278
44 H16 3.2545 -2.2796 -1.0403 H 1 UNK 0.0278
45 H17 2.7646 -0.8909 2.2718 H 1 UNK 0.0238
46 H18 4.2632 -1.4482 1.5669 H 1 UNK 0.0238
47 H19 2.7901 -2.3541 1.3170 H 1 UNK 0.0238
48 H20 3.1962 2.7807 1.1698 H 1 UNK 0.0617
49 H21 5.4416 -1.6019 -1.9915 H 1 UNK 0.0345
50 H22 5.4111 -1.8418 -0.2440 H 1 UNK 0.0345
51 H23 5.1202 2.1206 -0.0206 H 1 UNK 0.0655
52 H24 -4.8825 -2.8549 -0.4186 H 1 UNK 0.0307
53 H25 -3.1368 -2.7788 -0.4230 H 1 UNK 0.0307
54 H26 -4.0526 -1.9018 -1.6253 H 1 UNK 0.0307
55 H27 -3.1992 1.2152 -3.3582 H 1 UNK 0.0342
56 H28 -4.2764 2.5428 -2.9976 H 1 UNK 0.0342
57 H29 -4.9274 1.0019 -3.5025 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 9 1
2 1 26 1
3 2 19 2
4 3 25 2
5 4 26 2
6 5 6 1
7 5 9 1
8 5 10 1
9 5 15 1
10 6 7 1
11 6 11 1
12 7 8 1
13 7 16 1
14 8 12 1
15 8 13 1
16 9 14 1
17 9 19 1
18 10 12 1
19 11 14 1
20 13 17 1
21 13 18 1
22 13 20 1
23 16 21 2
24 17 21 1
25 17 23 2
26 18 22 1
27 19 24 1
28 22 25 1
29 23 25 1
30 26 27 1
31 6 28 1
32 7 29 1
33 8 30 1
34 10 31 1
35 10 32 1
36 11 33 1
37 11 34 1
38 12 35 1
39 12 36 1
40 14 37 1
41 14 38 1
42 15 39 1
43 15 40 1
44 15 41 1
45 16 42 1
46 18 43 1
47 18 44 1
48 20 45 1
49 20 46 1
50 20 47 1
51 21 48 1
52 22 49 1
53 22 50 1
54 23 51 1
55 24 52 1
56 24 53 1
57 24 54 1
58 27 55 1
59 27 56 1
60 27 57 1
@<TRIPOS>MOLECULE
FDBD00236
18 19 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.1376 3.0286 -0.0004 S.2 1 UNK -0.0279
2 N -0.6932 -1.4514 -0.0011 N.ar 1 UNK -0.1376
3 N1 2.0508 0.6347 0.0006 N.ar 1 UNK -0.2360
4 N2 1.7267 -1.5747 0.0000 N.ar 1 UNK -0.1882
5 N3 -1.6595 0.7670 0.0004 N.ar 1 UNK -0.2788
6 N4 -2.9771 -1.1717 0.0009 N.pl3 1 UNK -0.2898
7 C 0.6927 0.4572 -0.0003 C.ar 1 UNK 0.2733
8 C1 0.5377 -0.9093 -0.0005 C.ar 1 UNK 0.4189
9 C2 -0.4126 1.3780 -0.0001 C.ar 1 UNK 0.1478
10 C3 -1.7532 -0.5469 -0.0001 C.ar 1 UNK 0.3519
11 C4 2.6254 -0.6115 0.0006 C.ar 1 UNK 0.2479
12 H -0.8362 -2.4255 -0.0022 H 1 UNK 0.4603
13 H1 2.5266 1.4966 0.0011 H 1 UNK 0.3110
14 H2 1.8786 -2.5474 -0.0001 H 1 UNK 0.3167
15 H3 -2.4758 1.3173 0.0011 H 1 UNK 0.1735
16 H4 -3.0279 -2.1549 0.0005 H 1 UNK 0.1493
17 H5 -3.8032 -0.6361 0.0020 H 1 UNK 0.1493
18 H6 3.6443 -0.7753 0.0010 H 1 UNK 0.1583
@<TRIPOS>BOND
1 1 9 2
2 2 8 ar
3 2 10 ar
4 3 7 ar
5 3 11 ar
6 4 8 ar
7 4 11 ar
8 5 9 ar
9 5 10 ar
10 6 10 1
11 7 8 ar
12 7 9 ar
13 2 12 1
14 3 13 1
15 4 14 1
16 5 15 1
17 6 16 1
18 6 17 1
19 11 18 1
@<TRIPOS>MOLECULE
FDBD00237
60 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.4860 0.4702 -1.4665 O.2 1 UNK -0.2750
2 O1 -6.0892 -0.2907 1.8259 O.3 1 UNK -0.3932
3 N 0.2253 -2.4600 -0.0025 N.4 1 UNK 0.2390
4 N1 5.6035 0.1905 0.2103 N.4 1 UNK 0.2296
5 N2 -3.5821 0.2779 0.5782 N.am 1 UNK -0.3096
6 C 1.3419 -1.5309 -0.3351 C.3 1 UNK 0.0014
7 C1 1.0214 -0.0448 0.0074 C.2 1 UNK -0.0216
8 C2 2.6667 -2.0468 0.3403 C.3 1 UNK 0.0025
9 C3 -1.3726 -0.6147 0.3447 C.3 1 UNK 0.0939
10 C4 -1.0672 -1.9016 -0.4257 C.3 1 UNK -0.0167
11 C5 3.7412 -1.0220 0.2594 C.3 1 UNK 0.0130
12 C6 2.1389 0.9249 -0.0326 C.3 1 UNK -0.0063
13 C7 3.4030 0.3365 0.0909 C.3 1 UNK 0.0165
14 C8 -0.2200 0.3415 0.3497 C.2 1 UNK -0.0625
15 C9 4.5669 1.0868 0.0650 C.3 1 UNK -0.0188
16 C10 0.4039 -3.7830 -0.6097 C.3 1 UNK -0.0425
17 C11 -2.5260 0.0946 -0.2977 C.2 1 UNK 0.2253
18 C12 5.1126 -1.0917 0.3315 C.3 1 UNK -0.0298
19 C13 2.0928 2.3160 -0.1850 C.3 1 UNK -0.0457
20 C14 4.5386 2.4740 -0.0850 C.3 1 UNK -0.0094
21 C15 3.2742 3.0711 -0.2093 C.3 1 UNK -0.0474
22 C16 -4.8047 0.9553 0.2115 C.3 1 UNK 0.0460
23 C17 -5.4960 0.2479 -0.9617 C.3 1 UNK -0.0352
24 C18 -5.7341 1.0274 1.4234 C.3 1 UNK 0.0625
25 C19 -6.7531 0.9716 -1.4274 C.3 1 UNK -0.0635
26 H -6.6789 -0.2462 2.5948 H 1 UNK 0.2095
27 H1 0.2341 -2.5709 1.0114 H 1 UNK 0.2037
28 H2 6.1381 0.4267 1.0462 H 1 UNK 0.2016
29 H3 6.2034 0.2401 -0.6132 H 1 UNK 0.2016
30 H4 -3.4961 -0.0700 1.4952 H 1 UNK 0.1491
31 H5 1.4797 -1.5338 -1.3962 H 1 UNK 0.0901
32 H6 2.9918 -2.9347 -0.1605 H 1 UNK 0.0328
33 H7 2.4665 -2.2496 1.3717 H 1 UNK 0.0328
34 H8 -1.5888 -0.9083 1.3507 H 1 UNK 0.0490
35 H9 -1.8394 -2.6175 -0.2357 H 1 UNK 0.0825
36 H10 -1.0219 -1.6770 -1.4709 H 1 UNK 0.0825
37 H11 3.5764 -2.0775 0.3192 H 1 UNK 0.0359
38 H12 1.2682 1.5450 -0.0811 H 1 UNK 0.0352
39 H13 2.3357 0.3447 0.0152 H 1 UNK 0.0366
40 H14 -0.3830 1.3232 0.6232 H 1 UNK 0.0583
41 H15 5.0791 2.0230 -0.0137 H 1 UNK 0.0853
42 H16 0.3977 -3.6900 -1.6756 H 1 UNK 0.0778
43 H17 -0.3940 -4.4267 -0.3032 H 1 UNK 0.0778
44 H18 1.3382 -4.1975 -0.2932 H 1 UNK 0.0778
45 H19 5.4076 -1.5076 1.2722 H 1 UNK 0.0817
46 H20 5.4979 -1.7161 -0.4473 H 1 UNK 0.0817
47 H21 1.5050 2.6934 0.6255 H 1 UNK 0.0271
48 H22 1.7116 2.4357 -1.1776 H 1 UNK 0.0271
49 H23 5.0988 2.7161 -0.9639 H 1 UNK 0.0320
50 H24 4.9437 2.8626 0.8259 H 1 UNK 0.0320
51 H25 3.1957 3.7769 0.5911 H 1 UNK 0.0267
52 H26 3.2921 3.4301 -1.2171 H 1 UNK 0.0267
53 H27 -4.5657 1.9488 -0.1058 H 1 UNK 0.0521
54 H28 -5.7646 -0.7413 -0.6546 H 1 UNK 0.0281
55 H29 -4.8084 0.2352 -1.7814 H 1 UNK 0.0281
56 H30 -5.2333 1.5237 2.2283 H 1 UNK 0.0575
57 H31 -6.6178 1.5722 1.1642 H 1 UNK 0.0575
58 H32 -7.4639 1.0020 -0.6282 H 1 UNK 0.0230
59 H33 -7.1760 0.4513 -2.2613 H 1 UNK 0.0230
60 H34 -6.5023 1.9699 -1.7198 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 17 2
2 2 24 1
3 3 6 1
4 3 10 1
5 3 16 1
6 4 15 1
7 4 18 1
8 5 17 am
9 5 22 1
10 6 7 1
11 6 8 1
12 7 12 1
13 7 14 2
14 8 11 1
15 9 10 1
16 9 14 1
17 9 17 1
18 11 13 1
19 11 18 1
20 12 13 1
21 12 19 1
22 13 15 1
23 15 20 1
24 19 21 1
25 20 21 1
26 22 23 1
27 22 24 1
28 23 25 1
29 2 26 1
30 3 27 1
31 4 28 1
32 4 29 1
33 5 30 1
34 6 31 1
35 8 32 1
36 8 33 1
37 9 34 1
38 10 35 1
39 10 36 1
40 11 37 1
41 12 38 1
42 13 39 1
43 14 40 1
44 15 41 1
45 16 42 1
46 16 43 1
47 16 44 1
48 18 45 1
49 18 46 1
50 19 47 1
51 19 48 1
52 20 49 1
53 20 50 1
54 21 51 1
55 21 52 1
56 22 53 1
57 23 54 1
58 23 55 1
59 24 56 1
60 24 57 1
61 25 58 1
62 25 59 1
63 25 60 1
@<TRIPOS>MOLECULE
FDBD00238
66 69 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -7.6330 2.9311 -0.0800 Cl 1 UNK -0.0835
2 N -1.5107 0.2166 -0.1389 N.4 1 UNK 0.2514
3 N1 1.0726 1.5112 -0.2361 N.4 1 UNK 0.2460
4 C -1.3592 1.6404 0.1851 C.3 1 UNK 0.0104
5 C1 -0.2789 -0.5152 0.1807 C.3 1 UNK 0.0104
6 C2 -0.1595 2.2435 -0.5537 C.3 1 UNK 0.0098
7 C3 0.9206 0.0872 -0.5592 C.3 1 UNK 0.0098
8 C4 -2.6538 -0.3578 0.5676 C.3 1 UNK 0.0313
9 C5 2.2150 2.0851 -0.9445 C.3 1 UNK -0.0055
10 C6 -3.9156 0.4766 0.4030 C.ar 1 UNK 0.0049
11 C7 -2.8879 -1.8164 0.2031 C.ar 1 UNK 0.0048
12 C8 3.5038 1.3971 -0.5808 C.ar 1 UNK -0.0029
13 C9 7.1577 -0.5504 0.4500 C.3 1 UNK -0.0127
14 C10 5.8805 0.1304 0.0899 C.ar 1 UNK -0.0420
15 C11 3.7792 1.1226 0.7513 C.ar 1 UNK -0.0533
16 C12 4.3983 1.0481 -1.5828 C.ar 1 UNK -0.0533
17 C13 -4.1787 1.4762 1.3173 C.ar 1 UNK -0.0515
18 C14 -4.7598 0.2083 -0.6554 C.ar 1 UNK -0.0515
19 C15 -3.4455 -2.6581 1.1441 C.ar 1 UNK -0.0529
20 C16 -2.5359 -2.2542 -1.0575 C.ar 1 UNK -0.0529
21 C17 4.9736 0.4861 1.0884 C.ar 1 UNK -0.0576
22 C18 5.5928 0.4115 -1.2458 C.ar 1 UNK -0.0576
23 C19 8.0951 -0.8992 -0.7535 C.3 1 UNK -0.0560
24 C20 8.0198 0.3322 1.4050 C.3 1 UNK -0.0560
25 C21 6.8913 -1.9060 1.1750 C.3 1 UNK -0.0560
26 C22 -5.3360 2.2404 1.1670 C.ar 1 UNK -0.0429
27 C23 -5.9170 0.9725 -0.8059 C.ar 1 UNK -0.0429
28 C24 -3.6602 -3.9953 0.8102 C.ar 1 UNK -0.0613
29 C25 -2.7508 -3.5914 -1.3914 C.ar 1 UNK -0.0613
30 C26 -6.2051 1.9886 0.1053 C.ar 1 UNK 0.0410
31 C27 -3.3130 -4.4619 -0.4576 C.ar 1 UNK -0.0617
32 H -1.6846 0.1315 -1.1404 H 1 UNK 0.2048
33 H1 1.2478 1.5965 0.7651 H 1 UNK 0.2041
34 H2 -1.2108 1.7461 1.2395 H 1 UNK 0.0868
35 H3 -2.2448 2.1572 -0.1208 H 1 UNK 0.0868
36 H4 -0.3931 -1.5383 -0.1111 H 1 UNK 0.0868
37 H5 -0.1023 -0.4453 1.2337 H 1 UNK 0.0868
38 H6 -0.3355 2.1927 -1.6079 H 1 UNK 0.0868
39 H7 -0.0426 3.2608 -0.2432 H 1 UNK 0.0868
40 H8 1.8089 -0.4346 -0.2701 H 1 UNK 0.0868
41 H9 0.7571 -0.0094 -1.6122 H 1 UNK 0.0868
42 H10 -2.4025 -0.3362 1.6074 H 1 UNK 0.0958
43 H11 2.2932 3.1220 -0.6923 H 1 UNK 0.0867
44 H12 2.0540 1.9548 -1.9943 H 1 UNK 0.0867
45 H13 3.1055 1.3874 1.4868 H 1 UNK 0.0622
46 H14 4.1814 1.2580 -2.5697 H 1 UNK 0.0622
47 H15 -3.5298 1.6555 2.0995 H 1 UNK 0.0623
48 H16 -4.5385 -0.5455 -1.3246 H 1 UNK 0.0623
49 H17 -3.6995 -2.3039 2.0796 H 1 UNK 0.0622
50 H18 -2.1205 -1.6030 -1.7419 H 1 UNK 0.0622
51 H19 5.1865 0.2783 2.0766 H 1 UNK 0.0621
52 H20 6.2637 0.1485 -1.9846 H 1 UNK 0.0621
53 H21 8.3207 -0.0074 -1.3000 H 1 UNK 0.0238
54 H22 7.6033 -1.5976 -1.3979 H 1 UNK 0.0238
55 H23 9.0023 -1.3311 -0.3855 H 1 UNK 0.0238
56 H24 8.2213 1.2728 0.9365 H 1 UNK 0.0238
57 H25 8.9428 -0.1665 1.6153 H 1 UNK 0.0238
58 H26 7.4865 0.4956 2.3181 H 1 UNK 0.0238
59 H27 6.3002 -2.5373 0.5449 H 1 UNK 0.0238
60 H28 6.3673 -1.7242 2.0900 H 1 UNK 0.0238
61 H29 7.8236 -2.3862 1.3872 H 1 UNK 0.0238
62 H30 -5.5492 2.9920 1.8412 H 1 UNK 0.0632
63 H31 -6.5599 0.7861 -1.5913 H 1 UNK 0.0632
64 H32 -4.0759 -4.6394 1.5011 H 1 UNK 0.0618
65 H33 -2.4938 -3.9367 -2.3294 H 1 UNK 0.0618
66 H34 -3.4720 -5.4512 -0.7048 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 30 1
2 2 4 1
3 2 5 1
4 2 8 1
5 3 6 1
6 3 7 1
7 3 9 1
8 4 6 1
9 5 7 1
10 8 10 1
11 8 11 1
12 9 12 1
13 10 17 ar
14 10 18 ar
15 11 19 ar
16 11 20 ar
17 12 15 ar
18 12 16 ar
19 13 14 1
20 13 23 1
21 13 24 1
22 13 25 1
23 14 21 ar
24 14 22 ar
25 15 21 ar
26 16 22 ar
27 17 26 ar
28 18 27 ar
29 19 28 ar
30 20 29 ar
31 26 30 ar
32 27 30 ar
33 28 31 ar
34 29 31 ar
35 2 32 1
36 3 33 1
37 4 34 1
38 4 35 1
39 5 36 1
40 5 37 1
41 6 38 1
42 6 39 1
43 7 40 1
44 7 41 1
45 8 42 1
46 9 43 1
47 9 44 1
48 15 45 1
49 16 46 1
50 17 47 1
51 18 48 1
52 19 49 1
53 20 50 1
54 21 51 1
55 22 52 1
56 23 53 1
57 23 54 1
58 23 55 1
59 24 56 1
60 24 57 1
61 24 58 1
62 25 59 1
63 25 60 1
64 25 61 1
65 26 62 1
66 27 63 1
67 28 64 1
68 29 65 1
69 31 66 1
@<TRIPOS>MOLECULE
FDBD00239
43 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -5.0594 -0.8394 -0.6526 S.3 1 UNK 0.0025
2 S1 2.1614 4.6427 -1.1058 S.2 1 UNK -0.0604
3 O -2.4629 -2.7723 -0.4907 O.2 1 UNK -0.2719
4 O1 -5.7209 -1.9419 0.3609 O.3 1 UNK -0.7075
5 O2 -5.0377 -1.4446 -1.9807 O.2 1 UNK -0.1657
6 O3 -5.7831 0.4121 -0.4518 O.2 1 UNK -0.1657
7 O4 0.7310 0.3439 2.2747 O.2 1 UNK -0.2683
8 O5 2.4981 -1.0909 0.1689 O.2 1 UNK -0.3812
9 O6 4.4397 -4.0660 -0.2458 O.co2 1 UNK -0.5457
10 O7 2.4753 -3.6379 0.7917 O.co2 1 UNK -0.5457
11 N -3.4776 -0.6595 -0.1015 N.am 1 UNK -0.1786
12 N1 -0.5016 -0.1311 0.3360 N.am 1 UNK -0.2969
13 N2 2.6050 0.2414 -0.2540 N.2 1 UNK -0.0767
14 N3 0.5836 3.1752 0.3224 N.ar 1 UNK -0.2233
15 N4 -0.0405 5.4491 0.1485 N.pl3 1 UNK -0.3375
16 C -2.9434 0.0792 1.0628 C.3 1 UNK 0.0718
17 C1 -1.6589 -0.7719 0.9683 C.3 1 UNK 0.1214
18 C2 -2.4889 -1.6636 -0.0091 C.2 1 UNK 0.2561
19 C3 -2.8545 1.5635 0.7511 C.3 1 UNK -0.0425
20 C4 0.5630 0.3541 1.0659 C.2 1 UNK 0.2684
21 C5 1.6293 0.9704 0.1977 C.2 1 UNK 0.1898
22 C6 3.5968 -1.8125 -0.3662 C.3 1 UNK 0.1718
23 C7 1.5997 2.3945 -0.1510 C.ar 1 UNK 0.1067
24 C8 4.8799 -1.1915 0.1779 C.3 1 UNK -0.0172
25 C9 3.5156 -1.7374 -1.8880 C.3 1 UNK -0.0172
26 C10 2.5485 2.9810 -0.9332 C.ar 1 UNK 0.0067
27 C11 3.4253 -3.2437 0.1257 C.2 1 UNK 0.0871
28 C12 0.7768 4.3971 -0.1222 C.ar 1 UNK 0.1562
29 H -0.4840 -0.0441 -0.6445 H 1 UNK 0.1499
30 H1 0.1650 6.3393 -0.2184 H 1 UNK 0.1442
31 H2 -0.8379 5.3208 0.7115 H 1 UNK 0.1442
32 H3 -3.4227 0.1461 2.0171 H 1 UNK 0.0539
33 H4 -1.1565 -1.1371 1.8396 H 1 UNK 0.0614
34 H5 -2.3855 1.7006 -0.2008 H 1 UNK 0.0249
35 H6 -2.2766 2.0527 1.5072 H 1 UNK 0.0249
36 H7 -3.8387 1.9826 0.7274 H 1 UNK 0.0249
37 H8 4.9723 -0.1888 -0.1841 H 1 UNK 0.0273
38 H9 5.7209 -1.7673 -0.1480 H 1 UNK 0.0273
39 H10 4.8464 -1.1829 1.2473 H 1 UNK 0.0273
40 H11 3.6394 -0.7221 -2.2021 H 1 UNK 0.0273
41 H12 2.5616 -2.0974 -2.2125 H 1 UNK 0.0273
42 H13 4.2889 -2.3401 -2.3166 H 1 UNK 0.0273
43 H14 3.3632 2.5053 -1.3515 H 1 UNK 0.0716
@<TRIPOS>BOND
1 1 4 1
2 1 5 2
3 1 6 2
4 1 11 1
5 2 26 ar
6 2 28 ar
7 3 18 2
8 7 20 2
9 8 13 1
10 8 22 1
11 9 27 ar
12 10 27 ar
13 11 16 1
14 11 18 am
15 12 17 1
16 12 20 am
17 13 21 2
18 14 23 ar
19 14 28 ar
20 15 28 1
21 16 17 1
22 16 19 1
23 17 18 1
24 20 21 1
25 21 23 1
26 22 24 1
27 22 25 1
28 22 27 1
29 23 26 ar
30 12 29 1
31 15 30 1
32 15 31 1
33 16 32 1
34 17 33 1
35 19 34 1
36 19 35 1
37 19 36 1
38 24 37 1
39 24 38 1
40 24 39 1
41 25 40 1
42 25 41 1
43 25 42 1
44 26 43 1
@<TRIPOS>MOLECULE
FDBD00240
15 16 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 3.7901 0.8156 0.0006 Cl 1 UNK -0.0833
2 O -1.7579 -1.0498 0.0001 O.3 1 UNK -0.3663
3 O1 -3.5653 0.3933 0.0004 O.2 1 UNK -0.1773
4 N -1.3857 1.2181 0.0000 N.am 1 UNK -0.1060
5 C -0.1613 0.6046 -0.0005 C.ar 1 UNK 0.2493
6 C1 -0.4040 -0.7522 -0.0003 C.ar 1 UNK 0.2081
7 C2 1.1072 1.1386 -0.0004 C.ar 1 UNK 0.0313
8 C3 0.6280 -1.6655 -0.0002 C.ar 1 UNK -0.0111
9 C4 2.1692 0.2311 -0.0002 C.ar 1 UNK 0.0474
10 C5 -2.3522 0.2252 0.0002 C.2 1 UNK 0.5974
11 C6 1.9319 -1.1590 0.0002 C.ar 1 UNK -0.0395
12 H -1.5495 2.1889 0.0002 H 1 UNK 0.4511
13 H1 1.2658 2.1583 -0.0005 H 1 UNK 0.0699
14 H2 0.4463 -2.6814 -0.0004 H 1 UNK 0.0657
15 H3 2.7313 -1.8117 0.0008 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 9 1
2 2 6 1
3 2 10 1
4 3 10 2
5 4 5 1
6 4 10 am
7 5 6 ar
8 5 7 ar
9 6 8 ar
10 7 9 ar
11 8 11 ar
12 9 11 ar
13 4 12 1
14 7 13 1
15 8 14 1
16 11 15 1
@<TRIPOS>MOLECULE
FDBD00241
33 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.6753 0.9487 2.0600 O.2 1 UNK -0.2744
2 O1 2.7440 -2.8786 -0.2494 O.2 1 UNK -0.2754
3 N 2.1927 -0.9355 0.8576 N.am 1 UNK -0.2557
4 N1 -4.7598 -0.7400 0.1873 N.pl3 1 UNK -0.3580
5 C 0.7478 0.8005 -0.1836 C.3 1 UNK 0.0724
6 C1 1.4167 0.2690 -1.4713 C.3 1 UNK -0.0267
7 C2 0.8264 2.3450 -0.1936 C.3 1 UNK -0.0378
8 C3 -0.7311 0.3866 -0.0838 C.ar 1 UNK -0.0323
9 C4 1.4908 -1.2501 -1.4720 C.3 1 UNK 0.0256
10 C5 1.5850 0.3104 1.0093 C.2 1 UNK 0.2297
11 C6 2.2130 -1.7683 -0.2549 C.2 1 UNK 0.2193
12 C7 2.2586 2.8191 -0.3235 C.3 1 UNK -0.0640
13 C8 -1.1681 -0.3530 1.0100 C.ar 1 UNK -0.0558
14 C9 -1.6190 0.7555 -1.0887 C.ar 1 UNK -0.0558
15 C10 -2.5085 -0.7282 1.0999 C.ar 1 UNK -0.0408
16 C11 -2.9595 0.3804 -0.9987 C.ar 1 UNK -0.0408
17 C12 -3.4042 -0.3615 0.0955 C.ar 1 UNK 0.0246
18 H 2.6740 -1.2717 1.6479 H 1 UNK 0.1575
19 H1 -5.0734 -1.2637 0.9597 H 1 UNK 0.1423
20 H2 -5.3924 -0.4805 -0.5211 H 1 UNK 0.1423
21 H3 2.4081 0.6659 -1.5379 H 1 UNK 0.0283
22 H4 0.8270 0.5777 -2.3091 H 1 UNK 0.0283
23 H5 0.4156 2.7214 0.7199 H 1 UNK 0.0276
24 H6 0.2718 2.7072 -1.0339 H 1 UNK 0.0276
25 H7 2.0121 -1.5724 -2.3491 H 1 UNK 0.0359
26 H8 0.4925 -1.6350 -1.4593 H 1 UNK 0.0359
27 H9 2.8285 2.4652 0.5101 H 1 UNK 0.0230
28 H10 2.2800 3.8887 -0.3418 H 1 UNK 0.0230
29 H11 2.6794 2.4384 -1.2306 H 1 UNK 0.0230
30 H12 -0.5035 -0.6230 1.7519 H 1 UNK 0.0621
31 H13 -1.2876 1.3043 -1.8974 H 1 UNK 0.0621
32 H14 -2.8375 -1.2771 1.9095 H 1 UNK 0.0636
33 H15 -3.6223 0.6518 -1.7417 H 1 UNK 0.0636
@<TRIPOS>BOND
1 1 10 2
2 2 11 2
3 3 10 am
4 3 11 am
5 4 17 1
6 5 6 1
7 5 7 1
8 5 8 1
9 5 10 1
10 6 9 1
11 7 12 1
12 8 13 ar
13 8 14 ar
14 9 11 1
15 13 15 ar
16 14 16 ar
17 15 17 ar
18 16 17 ar
19 3 18 1
20 4 19 1
21 4 20 1
22 6 21 1
23 6 22 1
24 7 23 1
25 7 24 1
26 9 25 1
27 9 26 1
28 12 27 1
29 12 28 1
30 12 29 1
31 13 30 1
32 14 31 1
33 15 32 1
34 16 33 1
@<TRIPOS>MOLECULE
FDBD00242
43 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -0.0541 3.9101 0.3361 F 1 UNK -0.1644
2 F1 2.0185 3.5624 0.8721 F 1 UNK -0.1644
3 F2 1.3961 3.4129 -1.2061 F 1 UNK -0.1644
4 F3 4.7880 -1.9670 -0.7526 F 1 UNK -0.1658
5 F4 3.8730 -0.2518 -1.7142 F 1 UNK -0.1658
6 F5 4.4743 -0.1325 0.3721 F 1 UNK -0.1658
7 O -2.6806 0.4453 2.0924 O.3 1 UNK -0.3815
8 N -4.3651 -1.2131 0.5253 N.4 1 UNK 0.2312
9 N1 1.7458 0.7981 -0.0101 N.ar 1 UNK -0.2421
10 C -3.0599 -0.7530 0.0346 C.3 1 UNK 0.0081
11 C1 -3.2082 0.5442 -0.7724 C.3 1 UNK -0.0068
12 C2 -2.1260 -0.5397 1.2245 C.3 1 UNK 0.1232
13 C3 -4.2016 0.3722 -1.9183 C.3 1 UNK -0.0431
14 C4 -5.5227 -0.1879 -1.4022 C.3 1 UNK -0.0124
15 C5 -5.3017 -1.4508 -0.5733 C.3 1 UNK -0.0333
16 C6 -0.7485 -0.1035 0.7889 C.ar 1 UNK -0.0026
17 C7 0.2690 -1.0248 0.5408 C.ar 1 UNK 0.0068
18 C8 -0.5335 1.2534 0.6426 C.ar 1 UNK -0.0252
19 C9 1.5232 -0.5218 0.1359 C.ar 1 UNK 0.0836
20 C10 0.7264 1.6505 0.2429 C.ar 1 UNK 0.1446
21 C11 0.0717 -2.4088 0.6827 C.ar 1 UNK -0.0522
22 C12 2.5448 -1.4340 -0.1144 C.ar 1 UNK 0.0807
23 C13 1.1109 -3.2984 0.4257 C.ar 1 UNK -0.0605
24 C14 2.3489 -2.8100 0.0267 C.ar 1 UNK -0.0480
25 C15 1.0150 3.1041 0.0673 C.3 1 UNK 0.4342
26 C16 3.8963 -0.9561 -0.5469 C.3 1 UNK 0.4194
27 H -3.5662 0.1667 2.3736 H 1 UNK 0.2105
28 H1 -4.7550 -0.5024 1.1444 H 1 UNK 0.2017
29 H2 -4.2265 -2.0933 1.0217 H 1 UNK 0.2017
30 H3 -2.6460 -1.4957 -0.6151 H 1 UNK 0.0880
31 H4 -2.2547 0.8154 -1.1751 H 1 UNK 0.0321
32 H5 -3.5739 1.3089 -0.1195 H 1 UNK 0.0321
33 H6 -2.0284 -1.4751 1.7348 H 1 UNK 0.0701
34 H7 -3.7919 -0.3022 -2.6410 H 1 UNK 0.0269
35 H8 -4.3824 1.3275 -2.3651 H 1 UNK 0.0269
36 H9 -6.1512 -0.4231 -2.2356 H 1 UNK 0.0317
37 H10 -5.9827 0.5500 -0.7787 H 1 UNK 0.0317
38 H11 -6.2394 -1.7695 -0.1682 H 1 UNK 0.0814
39 H12 -4.8874 -2.2033 -1.2113 H 1 UNK 0.0814
40 H13 -1.2822 1.9400 0.8242 H 1 UNK 0.0642
41 H14 -0.8493 -2.7678 0.9793 H 1 UNK 0.0624
42 H15 0.9628 -4.3143 0.5309 H 1 UNK 0.0618
43 H16 3.1239 -3.4638 -0.1655 H 1 UNK 0.0624
@<TRIPOS>BOND
1 1 25 1
2 2 25 1
3 3 25 1
4 4 26 1
5 5 26 1
6 6 26 1
7 7 12 1
8 8 10 1
9 8 15 1
10 9 19 ar
11 9 20 ar
12 10 11 1
13 10 12 1
14 11 13 1
15 12 16 1
16 13 14 1
17 14 15 1
18 16 17 ar
19 16 18 ar
20 17 19 ar
21 17 21 ar
22 18 20 ar
23 19 22 ar
24 20 25 1
25 21 23 ar
26 22 24 ar
27 22 26 1
28 23 24 ar
29 7 27 1
30 8 28 1
31 8 29 1
32 10 30 1
33 11 31 1
34 11 32 1
35 12 33 1
36 13 34 1
37 13 35 1
38 14 36 1
39 14 37 1
40 15 38 1
41 15 39 1
42 18 40 1
43 21 41 1
44 23 42 1
45 24 43 1
@<TRIPOS>MOLECULE
FDBD00243
27 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.1398 2.1322 -0.1283 S.O2 1 UNK 0.0746
2 O -0.4247 3.2677 0.5914 O.2 1 UNK -0.1499
3 O1 0.6069 2.3289 -1.4952 O.2 1 UNK -0.1499
4 N 1.4133 1.4731 0.8269 N.pl3 1 UNK -0.1836
5 N1 -3.9120 -2.2199 -0.1088 N.pl3 1 UNK -0.3580
6 N2 1.6710 -0.8093 1.3641 N.ar 1 UNK -0.2217
7 N3 2.5685 0.0813 -0.6873 N.ar 1 UNK -0.2217
8 C -1.0497 0.8542 -0.1226 C.ar 1 UNK 0.1087
9 C1 -2.0260 0.8146 0.8730 C.ar 1 UNK -0.0333
10 C2 -1.0239 -0.1274 -1.1134 C.ar 1 UNK -0.0333
11 C3 -2.9505 -1.1878 -0.1128 C.ar 1 UNK 0.0247
12 C4 -2.9763 -0.2065 0.8778 C.ar 1 UNK -0.0392
13 C5 -1.9743 -1.1484 -1.1085 C.ar 1 UNK -0.0392
14 C6 1.9145 0.1704 0.4806 C.ar 1 UNK 0.2347
15 C7 2.1542 -2.0175 1.0076 C.ar 1 UNK 0.0327
16 C8 3.0241 -1.1541 -0.9808 C.ar 1 UNK 0.0327
17 C9 2.8452 -2.2516 -0.1636 C.ar 1 UNK -0.0253
18 H 1.7870 1.9738 1.5877 H 1 UNK 0.1767
19 H1 -4.6011 -2.2480 0.5938 H 1 UNK 0.1423
20 H2 -3.8940 -2.9122 -0.8086 H 1 UNK 0.1423
21 H3 -2.0452 1.5408 1.6060 H 1 UNK 0.0638
22 H4 -0.3017 -0.0982 -1.8500 H 1 UNK 0.0638
23 H5 -3.6985 -0.2358 1.6144 H 1 UNK 0.0636
24 H6 -1.9553 -1.8746 -1.8415 H 1 UNK 0.0636
25 H7 1.9981 -2.8120 1.6475 H 1 UNK 0.0831
26 H8 3.5357 -1.2860 -1.8673 H 1 UNK 0.0831
27 H9 3.2048 -3.1864 -0.4122 H 1 UNK 0.0648
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 4 1
4 1 8 1
5 4 14 1
6 5 11 1
7 6 14 ar
8 6 15 ar
9 7 14 ar
10 7 16 ar
11 8 9 ar
12 8 10 ar
13 9 12 ar
14 10 13 ar
15 11 12 ar
16 11 13 ar
17 15 17 ar
18 16 17 ar
19 4 18 1
20 5 19 1
21 5 20 1
22 9 21 1
23 10 22 1
24 12 23 1
25 13 24 1
26 15 25 1
27 16 26 1
28 17 27 1
@<TRIPOS>MOLECULE
FDBD00244
33 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.5286 -0.9544 1.4558 O.3 1 UNK -0.3874
2 O1 -4.0384 0.7211 -1.4404 O.3 1 UNK -0.3894
3 O2 1.8772 -2.5680 -0.3290 O.2 1 UNK -0.2654
4 N -0.2797 -0.8332 -0.2015 N.pl3 1 UNK -0.3265
5 N1 0.2477 1.8230 0.1871 N.pl3 1 UNK -0.2881
6 N2 2.6259 1.3108 0.1298 N.ar 1 UNK -0.1617
7 N3 3.4358 -0.8930 -0.1225 N.ar 1 UNK -0.2540
8 N4 4.8952 0.9374 0.1058 N.pl3 1 UNK -0.2898
9 C -1.4017 0.0849 -0.3765 C.3 1 UNK 0.0649
10 C1 -2.6906 -0.5765 0.0915 C.3 1 UNK 0.1004
11 C2 -1.1276 1.3914 0.3952 C.3 1 UNK 0.0351
12 C3 -3.9127 0.3351 -0.0732 C.3 1 UNK 0.0801
13 C4 1.0176 -0.3778 -0.0954 C.ar 1 UNK 0.1814
14 C5 1.3052 0.9326 0.0743 C.ar 1 UNK 0.2987
15 C6 -5.2045 -0.3477 0.3610 C.3 1 UNK -0.0364
16 C7 2.1383 -1.3753 -0.1918 C.ar 1 UNK 0.2833
17 C8 3.6410 0.3896 0.0297 C.ar 1 UNK 0.3518
18 H -1.7525 -1.5298 1.5420 H 1 UNK 0.2100
19 H1 -3.2218 1.1575 -1.7296 H 1 UNK 0.2099
20 H2 -0.4537 -1.8012 -0.1582 H 1 UNK 0.1469
21 H3 0.4347 2.7875 0.1238 H 1 UNK 0.1516
22 H4 2.8495 2.2628 0.2438 H 1 UNK 0.4578
23 H5 4.1984 -1.5122 -0.1875 H 1 UNK 0.1760
24 H6 5.0017 1.9094 0.2207 H 1 UNK 0.1493
25 H7 5.6895 0.3589 0.0456 H 1 UNK 0.1493
26 H8 -1.5129 0.3261 -1.4130 H 1 UNK 0.0539
27 H9 -2.8744 -1.4358 -0.5191 H 1 UNK 0.0638
28 H10 -1.7931 2.1533 0.0467 H 1 UNK 0.0482
29 H11 -1.2834 1.2178 1.4395 H 1 UNK 0.0482
30 H12 -3.7593 1.1888 0.5533 H 1 UNK 0.0617
31 H13 -5.3781 -1.2062 -0.2536 H 1 UNK 0.0255
32 H14 -6.0213 0.3358 0.2579 H 1 UNK 0.0255
33 H15 -5.1209 -0.6520 1.3834 H 1 UNK 0.0255
@<TRIPOS>BOND
1 1 10 1
2 2 12 1
3 3 16 2
4 4 9 1
5 4 13 1
6 5 11 1
7 5 14 1
8 6 14 ar
9 6 17 ar
10 7 16 ar
11 7 17 ar
12 8 17 1
13 9 10 1
14 9 11 1
15 10 12 1
16 12 15 1
17 13 14 ar
18 13 16 ar
19 1 18 1
20 2 19 1
21 4 20 1
22 5 21 1
23 6 22 1
24 7 23 1
25 8 24 1
26 8 25 1
27 9 26 1
28 10 27 1
29 11 28 1
30 11 29 1
31 12 30 1
32 15 31 1
33 15 32 1
34 15 33 1
@<TRIPOS>MOLECULE
FDBD00245
113 121 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 5.5862 -27.6561 -0.5349 C.3 1 UNK -0.0611
2 C1 5.8252 -28.2770 0.6985 C.3 1 UNK -0.0598
3 C2 7.0678 -28.1780 1.3344 C.3 1 UNK -0.0378
4 C3 6.5819 -26.9142 -1.1803 C.3 1 UNK -0.0521
5 C4 7.8153 -26.8198 -0.5360 C.3 1 UNK 0.0082
6 C5 8.0541 -27.4323 0.6881 C.3 1 UNK 0.0471
7 N 9.3195 -27.1628 1.0557 N.4 1 UNK -0.3564
8 C6 9.9077 -26.3947 0.1156 C.3 1 UNK 0.0469
9 C7 8.9849 -26.1635 -0.9096 C.3 1 UNK 0.0267
10 N1 8.8567 -23.9276 -2.0562 N.4 1 UNK 0.2420
11 C8 10.0549 -23.0974 -1.8515 C.3 1 UNK -0.0248
12 C9 10.7230 -23.4321 -0.5028 C.3 1 UNK 0.0194
13 C10 9.6864 -23.5398 0.5867 C.2 1 UNK -0.0717
14 C11 8.3751 -23.6223 0.3402 C.2 1 UNK -0.0289
15 C12 7.8172 -23.6183 -1.0578 C.3 1 UNK -0.0097
16 C13 11.5997 -24.6899 -0.7187 C.3 1 UNK -0.0164
17 C14 11.3525 -25.8932 0.2214 C.3 1 UNK 0.1366
18 C15 11.6285 -25.5168 1.6590 C.2 1 UNK 0.3235
19 C16 12.3673 -26.9745 -0.1853 C.3 1 UNK 0.0173
20 C17 12.0623 -28.0049 -1.0936 C.3 1 UNK 0.1265
21 C18 13.0006 -29.0079 -1.3718 C.3 1 UNK 0.0017
22 C19 13.6427 -26.8962 0.3886 C.3 1 UNK -0.0479
23 C20 14.5852 -27.8688 0.0611 C.3 1 UNK -0.0122
24 C21 14.2558 -28.9195 -0.7729 C.3 1 UNK 0.0373
25 N2 15.2763 -29.7833 -0.8992 N.3 1 UNK -0.3251
26 C22 16.0485 -28.0029 0.4763 C.3 1 UNK 0.0676
27 C23 16.4355 -29.4147 -0.0887 C.3 1 UNK 0.0810
28 C24 17.7774 -29.3772 -0.8591 C.3 1 UNK 0.2198
29 C25 18.7629 -28.5055 -0.0494 C.3 1 UNK 0.1580
30 C26 18.3868 -27.0055 -0.1266 C.3 1 UNK 0.0726
31 C27 19.1350 -26.2460 0.9391 C.2 1 UNK -0.0680
32 C28 18.6785 -25.0967 1.4394 C.2 1 UNK -0.0425
33 C29 17.3506 -24.5817 0.9708 C.3 1 UNK -0.0127
34 C30 16.8368 -26.7901 -0.0755 C.3 1 UNK 0.0041
35 N3 16.4332 -25.7283 0.8737 N.4 1 UNK 0.2416
36 C31 16.2105 -26.3363 2.2016 C.3 1 UNK -0.0302
37 C32 16.1735 -27.8630 2.0010 C.3 1 UNK 0.0042
38 C33 18.3701 -30.7541 -1.0366 C.2 1 UNK 0.3446
39 C34 18.9697 -26.4981 -1.4682 C.3 1 UNK -0.0380
40 C35 18.7045 -24.9972 -1.7022 C.3 1 UNK -0.0642
41 O 18.8349 -28.9800 1.3057 O.3 1 UNK -0.4569
42 C36 20.0559 -28.8779 1.8469 C.2 1 UNK 0.3043
43 O1 20.2341 -29.1826 3.0143 O.2 1 UNK -0.2512
44 C37 21.2073 -28.3957 1.0032 C.3 1 UNK 0.0332
45 C38 15.1997 -30.9757 -1.7225 C.3 1 UNK 0.0011
46 O2 10.8201 -28.0281 -1.7293 O.3 1 UNK -0.4947
47 O3 12.0241 -24.4035 1.9711 O.2 1 UNK -0.2494
48 C39 10.5232 -29.2211 -2.4651 C.3 1 UNK 0.0788
49 O4 11.4206 -26.4972 2.5464 O.3 1 UNK -0.4670
50 C40 11.7036 -26.0849 3.8898 C.3 1 UNK 0.0817
51 C41 7.3807 -23.7302 1.4580 C.3 1 UNK -0.0296
52 C42 6.6673 -22.3779 1.6387 C.3 1 UNK -0.0614
53 O5 17.5646 -28.8098 -2.1558 O.3 1 UNK -0.3733
54 O6 19.3076 -31.1398 -0.3541 O.2 1 UNK -0.2474
55 O7 17.8094 -31.4993 -1.9953 O.3 1 UNK -0.4658
56 C43 18.4158 -32.7941 -2.1055 C.3 1 UNK 0.0818
57 C44 9.1800 -25.3609 -2.1951 C.3 1 UNK -0.0033
58 H 4.6577 -27.7478 -0.9759 H 1 UNK 0.0618
59 H1 5.0695 -28.8182 1.1469 H 1 UNK 0.0618
60 H2 7.2468 -28.6364 2.2415 H 1 UNK 0.0638
61 H3 6.4115 -26.4583 -2.0903 H 1 UNK 0.0624
62 H4 9.7501 -27.4776 1.8832 H 1 UNK 0.1656
63 H5 8.4475 -23.6813 -2.9575 H 1 UNK 0.2040
64 H6 9.7728 -22.0653 -1.8577 H 1 UNK 0.0820
65 H7 10.7507 -23.2956 -2.6398 H 1 UNK 0.0820
66 H8 11.3716 -22.6524 -0.1619 H 1 UNK 0.0396
67 H9 10.0040 -23.5503 1.5686 H 1 UNK 0.0578
68 H10 7.0418 -24.3525 -1.1246 H 1 UNK 0.0864
69 H11 7.4351 -22.6403 -1.2635 H 1 UNK 0.0864
70 H12 12.6213 -24.3943 -0.6015 H 1 UNK 0.0290
71 H13 11.3392 -25.0438 -1.6943 H 1 UNK 0.0290
72 H14 12.7684 -29.7907 -2.0030 H 1 UNK 0.0673
73 H15 13.8797 -26.1329 1.0414 H 1 UNK 0.0625
74 H16 16.6241 -30.1482 0.6671 H 1 UNK 0.0546
75 H17 19.7377 -28.5929 -0.4820 H 1 UNK 0.0780
76 H18 20.0270 -26.6265 1.2922 H 1 UNK 0.0579
77 H19 19.2294 -24.5715 2.1364 H 1 UNK 0.0622
78 H20 17.4574 -24.1186 0.0122 H 1 UNK 0.0861
79 H21 16.9686 -23.8540 1.6559 H 1 UNK 0.0861
80 H22 16.6159 -26.5739 -1.0999 H 1 UNK 0.0870
81 H23 15.5738 -25.3251 0.5006 H 1 UNK 0.2040
82 H24 15.2811 -25.9972 2.6092 H 1 UNK 0.0815
83 H25 16.9891 -26.0606 2.8818 H 1 UNK 0.0815
84 H26 17.0726 -28.3205 2.3576 H 1 UNK 0.0328
85 H27 15.3805 -28.3416 2.5368 H 1 UNK 0.0328
86 H28 18.5238 -27.0532 -2.2670 H 1 UNK 0.0274
87 H29 20.0300 -26.6375 -1.4333 H 1 UNK 0.0274
88 H30 17.6495 -24.8234 -1.7423 H 1 UNK 0.0230
89 H31 19.1509 -24.6960 -2.6268 H 1 UNK 0.0230
90 H32 19.1291 -24.4307 -0.8999 H 1 UNK 0.0230
91 H33 20.8589 -28.1782 0.0151 H 1 UNK 0.0342
92 H34 21.9587 -29.1561 0.9572 H 1 UNK 0.0342
93 H35 21.6219 -27.5104 1.4381 H 1 UNK 0.0342
94 H36 14.2486 -31.0110 -2.2115 H 1 UNK 0.0428
95 H37 15.3164 -31.8427 -1.1063 H 1 UNK 0.0428
96 H38 15.9776 -30.9527 -2.4568 H 1 UNK 0.0428
97 H39 9.5538 -29.1341 -2.9095 H 1 UNK 0.0660
98 H40 10.5379 -30.0615 -1.8030 H 1 UNK 0.0660
99 H41 11.2562 -29.3587 -3.2323 H 1 UNK 0.0660
100 H42 11.5228 -26.9003 4.5587 H 1 UNK 0.0661
101 H43 11.0712 -25.2623 4.1511 H 1 UNK 0.0661
102 H44 12.7280 -25.7844 3.9624 H 1 UNK 0.0661
103 H45 7.8880 -23.9902 2.3635 H 1 UNK 0.0309
104 H46 6.6605 -24.4863 1.2245 H 1 UNK 0.0309
105 H47 7.3884 -21.6226 1.8721 H 1 UNK 0.0233
106 H48 5.9581 -22.4526 2.4364 H 1 UNK 0.0233
107 H49 6.1597 -22.1186 0.7332 H 1 UNK 0.0233
108 H50 17.1833 -27.9228 -2.0620 H 1 UNK 0.2111
109 H51 17.9335 -33.3488 -2.8830 H 1 UNK 0.0661
110 H52 18.3121 -33.3167 -1.1776 H 1 UNK 0.0661
111 H53 19.4543 -32.6830 -2.3381 H 1 UNK 0.0661
112 H54 8.5489 -25.7774 -2.9521 H 1 UNK 0.0868
113 H55 10.2179 -25.4236 -2.4477 H 1 UNK 0.0868
@<TRIPOS>BOND
1 1 2 1
2 3 2 1
3 6 3 1
4 4 1 1
5 5 4 1
6 5 6 1
7 7 6 1
8 8 7 1
9 8 9 1
10 9 5 1
11 9 57 1
12 11 10 1
13 10 15 1
14 12 11 1
15 12 13 1
16 16 12 1
17 13 14 2
18 14 15 1
19 14 51 1
20 17 16 1
21 17 8 1
22 17 18 1
23 17 19 1
24 18 47 2
25 18 49 1
26 19 20 1
27 20 21 1
28 20 46 1
29 21 24 1
30 19 22 1
31 22 23 1
32 23 24 1
33 24 25 1
34 25 27 1
35 25 45 1
36 23 26 1
37 26 27 1
38 26 34 1
39 26 37 1
40 27 28 1
41 28 29 1
42 28 38 1
43 28 53 1
44 29 30 1
45 29 41 1
46 30 31 1
47 30 39 1
48 31 32 2
49 32 33 1
50 33 35 1
51 34 30 1
52 34 35 1
53 35 36 1
54 37 36 1
55 38 54 2
56 38 55 1
57 39 40 1
58 41 42 1
59 42 43 2
60 42 44 1
61 46 48 1
62 49 50 1
63 51 52 1
64 55 56 1
65 57 10 1
66 1 58 1
67 2 59 1
68 3 60 1
69 4 61 1
70 7 62 1
71 10 63 1
72 11 64 1
73 11 65 1
74 12 66 1
75 13 67 1
76 15 68 1
77 15 69 1
78 16 70 1
79 16 71 1
80 21 72 1
81 22 73 1
82 27 74 1
83 29 75 1
84 31 76 1
85 32 77 1
86 33 78 1
87 33 79 1
88 34 80 1
89 35 81 1
90 36 82 1
91 36 83 1
92 37 84 1
93 37 85 1
94 39 86 1
95 39 87 1
96 40 88 1
97 40 89 1
98 40 90 1
99 44 91 1
100 44 92 1
101 44 93 1
102 45 94 1
103 45 95 1
104 45 96 1
105 48 97 1
106 48 98 1
107 48 99 1
108 50 100 1
109 50 101 1
110 50 102 1
111 51 103 1
112 51 104 1
113 52 105 1
114 52 106 1
115 52 107 1
116 53 108 1
117 56 109 1
118 56 110 1
119 56 111 1
120 57 112 1
121 57 113 1
@<TRIPOS>MOLECULE
FDBD00246
155 161 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 8.0806 5.0245 -4.1491 O.3 1 UNK -0.3891
2 O1 6.1467 1.3789 -1.4437 O.2 1 UNK -0.2734
3 O2 8.6714 3.2520 -0.2120 O.2 1 UNK -0.2736
4 O3 3.4919 -4.8364 -4.3574 O.3 1 UNK -0.3902
5 O4 5.1138 4.5717 0.7226 O.3 1 UNK -0.3897
6 O5 11.2973 0.3768 -1.1719 O.3 1 UNK -0.3718
7 O6 8.7697 -1.0271 -1.0137 O.3 1 UNK -0.3875
8 O7 2.1488 0.2331 -3.0102 O.2 1 UNK -0.2738
9 O8 5.0660 -0.9581 -1.1994 O.2 1 UNK -0.2734
10 O9 1.3237 -1.5958 1.4706 O.3 1 UNK -0.3865
11 O10 1.6403 2.4803 -0.3637 O.2 1 UNK -0.2737
12 O11 3.1542 -3.9257 0.5823 O.3 1 UNK -0.3897
13 O12 1.7779 0.3009 3.5681 O.3 1 UNK -0.3845
14 O13 5.1689 -0.6739 1.5717 O.2 1 UNK -0.2738
15 O14 7.8628 1.8261 4.5455 O.2 1 UNK -0.2702
16 O15 -4.1880 1.6349 1.8625 O.3 1 UNK -0.5068
17 O16 21.1939 0.5372 -2.0542 O.3 1 UNK -0.4920
18 N 6.4508 3.5623 -1.8650 N.am 1 UNK -0.2855
19 N1 3.9321 -2.6934 -2.0512 N.am 1 UNK -0.2858
20 N2 9.3755 1.6594 -1.6559 N.am 1 UNK -0.2866
21 N3 3.6470 1.4795 -0.6873 N.am 1 UNK -0.3003
22 N4 2.3002 -0.9071 -1.0491 N.am 1 UNK -0.3003
23 N5 6.4854 -2.2355 0.5720 N.am 1 UNK -0.3003
24 N6 7.1845 0.3674 2.9976 N.am 1 UNK -0.2999
25 C 7.2556 5.7184 -1.9987 C.3 1 UNK 0.0002
26 C1 8.2269 4.7797 -2.7465 C.3 1 UNK 0.0862
27 C2 7.7820 3.3417 -2.3970 C.3 1 UNK 0.1283
28 C3 5.9499 4.9198 -1.8205 C.3 1 UNK 0.0206
29 C4 7.8291 6.0458 -0.6072 C.3 1 UNK -0.0586
30 C5 5.7234 2.5221 -1.3910 C.2 1 UNK 0.2391
31 C6 8.6566 2.7499 -1.3247 C.2 1 UNK 0.2380
32 C7 4.3624 2.7468 -0.7758 C.3 1 UNK 0.1254
33 C8 3.2727 -1.8561 -3.0394 C.3 1 UNK 0.1047
34 C9 2.2852 -2.8472 -3.6843 C.3 1 UNK 0.0018
35 C10 2.7396 -4.2670 -3.2833 C.3 1 UNK 0.0731
36 C11 3.6552 -4.1152 -2.0537 C.3 1 UNK 0.0416
37 C12 4.4919 3.2852 0.6682 C.3 1 UNK 0.0792
38 C13 10.1193 0.9693 -0.6180 C.3 1 UNK 0.1476
39 C14 1.6701 0.1229 -0.2422 C.3 1 UNK 0.1282
40 C15 2.5131 -0.7405 -2.3705 C.2 1 UNK 0.2343
41 C16 4.7711 -2.1404 -1.1417 C.2 1 UNK 0.2391
42 C17 9.2290 -0.1285 -0.0001 C.3 1 UNK 0.0998
43 C18 2.3196 1.4684 -0.4402 C.2 1 UNK 0.2367
44 C19 5.3627 -2.9575 -0.0163 C.3 1 UNK 0.1254
45 C20 1.9162 -0.3180 1.2175 C.3 1 UNK 0.1119
46 C21 8.0187 0.5099 0.7064 C.3 1 UNK 0.0042
47 C22 5.2766 2.2966 1.5520 C.3 1 UNK -0.0367
48 C23 7.4997 -0.4220 1.8186 C.3 1 UNK 0.1021
49 C24 4.2996 -3.2278 1.0766 C.3 1 UNK 0.0792
50 C25 1.4355 0.7276 2.2465 C.3 1 UNK 0.1082
51 C26 6.2738 -1.1232 1.3096 C.2 1 UNK 0.2341
52 C27 4.9099 -4.0070 2.2579 C.3 1 UNK -0.0367
53 C28 -0.0688 0.9612 2.1423 C.ar 1 UNK -0.0164
54 C29 8.1514 1.0502 3.6492 C.2 1 UNK 0.2447
55 C30 -0.5456 2.1838 1.6632 C.ar 1 UNK -0.0526
56 C31 -0.9681 -0.0384 2.5237 C.ar 1 UNK -0.0526
57 C32 9.6133 0.8945 3.2905 C.ar 1 UNK 0.0367
58 C33 -1.9209 2.4065 1.5630 C.ar 1 UNK -0.0198
59 C34 -2.3436 0.1845 2.4250 C.ar 1 UNK -0.0198
60 C35 -2.8195 1.4089 1.9497 C.ar 1 UNK 0.1169
61 C36 10.4867 1.9713 3.4684 C.ar 1 UNK -0.0491
62 C37 10.1097 -0.3090 2.7821 C.ar 1 UNK -0.0491
63 C38 11.7954 1.8993 2.9840 C.ar 1 UNK -0.0533
64 C39 11.4209 -0.3865 2.3076 C.ar 1 UNK -0.0533
65 C40 12.2512 0.7364 2.3559 C.ar 1 UNK -0.0178
66 C41 13.5993 0.6921 1.7411 C.ar 1 UNK -0.0178
67 C42 14.4429 1.8050 1.8019 C.ar 1 UNK -0.0535
68 C43 14.0356 -0.4646 1.0887 C.ar 1 UNK -0.0535
69 C44 15.6981 1.7708 1.1897 C.ar 1 UNK -0.0535
70 C45 15.2925 -0.5005 0.4797 C.ar 1 UNK -0.0535
71 C46 16.1266 0.6205 0.5209 C.ar 1 UNK -0.0178
72 C47 17.4534 0.5901 -0.1395 C.ar 1 UNK -0.0177
73 C48 17.9407 -0.5993 -0.6889 C.ar 1 UNK -0.0506
74 C49 18.2271 1.7516 -0.2183 C.ar 1 UNK -0.0506
75 C50 19.1888 -0.6258 -1.3155 C.ar 1 UNK -0.0194
76 C51 19.4706 1.7276 -0.8547 C.ar 1 UNK -0.0194
77 C52 19.9551 0.5403 -1.4096 C.ar 1 UNK 0.1205
78 C53 22.2587 -1.3547 -0.9433 C.3 1 UNK -0.0186
79 C54 21.7707 -0.7566 -2.2766 C.3 1 UNK 0.0896
80 C55 23.0832 -2.6235 -1.2271 C.3 1 UNK -0.0502
81 C56 23.6722 -3.1603 0.0902 C.3 1 UNK -0.0558
82 C57 24.5435 -4.3956 -0.2032 C.3 1 UNK -0.0653
83 H 8.3639 5.9301 -4.3505 H 1 UNK 0.2099
84 H1 2.9210 -4.9348 -5.1354 H 1 UNK 0.2098
85 H2 4.6194 5.1936 0.1661 H 1 UNK 0.2099
86 H3 11.8555 1.0688 -1.5598 H 1 UNK 0.2119
87 H4 9.5319 -1.4293 -1.4588 H 1 UNK 0.2100
88 H5 1.6400 -2.2348 0.8129 H 1 UNK 0.2100
89 H6 2.7717 -3.4337 -0.1610 H 1 UNK 0.2099
90 H7 2.7354 0.1555 3.6230 H 1 UNK 0.2103
91 H8 -4.5079 2.4559 1.5438 H 1 UNK 0.2921
92 H9 9.3959 1.3364 -2.5857 H 1 UNK 0.1513
93 H10 4.1321 0.6313 -0.8078 H 1 UNK 0.1496
94 H11 2.5791 -1.7485 -0.6206 H 1 UNK 0.1496
95 H12 7.4038 -2.5609 0.4307 H 1 UNK 0.1496
96 H13 6.2567 0.4050 3.3249 H 1 UNK 0.1498
97 H14 7.1015 6.6322 -2.5335 H 1 UNK 0.0339
98 H15 9.2508 4.9320 -2.4758 H 1 UNK 0.0620
99 H16 7.8295 2.6698 -3.2284 H 1 UNK 0.0623
100 H17 5.4816 5.1357 -0.8830 H 1 UNK 0.0468
101 H18 5.1962 5.1369 -2.5483 H 1 UNK 0.0468
102 H19 7.9870 5.1377 -0.0638 H 1 UNK 0.0234
103 H20 7.1388 6.6653 -0.0737 H 1 UNK 0.0234
104 H21 8.7599 6.5619 -0.7175 H 1 UNK 0.0234
105 H22 3.8433 3.4505 -1.3925 H 1 UNK 0.0621
106 H23 3.9468 -1.3894 -3.7269 H 1 UNK 0.0597
107 H24 2.3035 -2.7431 -4.7491 H 1 UNK 0.0313
108 H25 1.2856 -2.6593 -3.3519 H 1 UNK 0.0313
109 H26 1.9014 -4.8960 -3.0673 H 1 UNK 0.0610
110 H27 3.1534 -4.4142 -1.1572 H 1 UNK 0.0490
111 H28 4.5344 -4.7237 -2.0954 H 1 UNK 0.0490
112 H29 3.4946 3.3896 1.0415 H 1 UNK 0.0614
113 H30 10.4058 1.6701 0.1381 H 1 UNK 0.0832
114 H31 0.6373 0.2257 -0.5024 H 1 UNK 0.0622
115 H32 9.8102 -0.6746 0.7133 H 1 UNK 0.0637
116 H33 5.6978 -3.8933 -0.4124 H 1 UNK 0.0621
117 H34 2.9760 -0.4017 1.3392 H 1 UNK 0.0646
118 H35 7.2395 0.6759 -0.0079 H 1 UNK 0.0314
119 H36 8.3191 1.4400 1.1419 H 1 UNK 0.0314
120 H37 6.2730 2.1950 1.1755 H 1 UNK 0.0255
121 H38 4.7912 1.3431 1.5383 H 1 UNK 0.0255
122 H39 5.3105 2.6651 2.5560 H 1 UNK 0.0255
123 H40 8.2411 -1.1464 2.0842 H 1 UNK 0.0595
124 H41 3.9696 -2.2665 1.4111 H 1 UNK 0.0614
125 H42 1.9258 1.6545 2.0334 H 1 UNK 0.0670
126 H43 5.2387 -4.9674 1.9198 H 1 UNK 0.0255
127 H44 4.1717 -4.1315 3.0224 H 1 UNK 0.0255
128 H45 5.7430 -3.4630 2.6516 H 1 UNK 0.0255
129 H46 0.1184 2.9226 1.3833 H 1 UNK 0.0622
130 H47 -0.6159 -0.9413 2.8783 H 1 UNK 0.0622
131 H48 -2.2731 3.3075 1.2035 H 1 UNK 0.0654
132 H49 -3.0078 -0.5548 2.7030 H 1 UNK 0.0654
133 H50 10.1645 2.8206 3.9582 H 1 UNK 0.0625
134 H51 9.5044 -1.1445 2.7572 H 1 UNK 0.0625
135 H52 12.4280 2.7077 3.0903 H 1 UNK 0.0624
136 H53 11.7772 -1.2744 1.9207 H 1 UNK 0.0624
137 H54 14.1373 2.6551 2.3009 H 1 UNK 0.0624
138 H55 13.4259 -1.2966 1.0567 H 1 UNK 0.0624
139 H56 16.3123 2.5991 1.2314 H 1 UNK 0.0624
140 H57 15.6062 -1.3575 -0.0022 H 1 UNK 0.0624
141 H58 17.3761 -1.4612 -0.6313 H 1 UNK 0.0625
142 H59 17.8784 2.6304 0.1953 H 1 UNK 0.0625
143 H60 19.5469 -1.5094 -1.7106 H 1 UNK 0.0654
144 H61 20.0336 2.5904 -0.9152 H 1 UNK 0.0654
145 H62 21.4156 -1.6050 -0.3339 H 1 UNK 0.0298
146 H63 22.8667 -0.6391 -0.4303 H 1 UNK 0.0298
147 H64 22.5992 -0.6642 -2.9474 H 1 UNK 0.0696
148 H65 21.0299 -1.4023 -2.6999 H 1 UNK 0.0696
149 H66 23.8784 -2.3879 -1.9032 H 1 UNK 0.0266
150 H67 22.4513 -3.3683 -1.6641 H 1 UNK 0.0266
151 H68 22.8766 -3.4338 0.7514 H 1 UNK 0.0263
152 H69 24.2716 -2.4016 0.5484 H 1 UNK 0.0263
153 H70 23.9440 -5.1543 -0.6614 H 1 UNK 0.0230
154 H71 24.9529 -4.7689 0.7122 H 1 UNK 0.0230
155 H72 25.3391 -4.1220 -0.8643 H 1 UNK 0.0230
@<TRIPOS>BOND
1 30 2 2
2 31 3 2
3 40 8 2
4 41 9 2
5 43 11 2
6 51 14 2
7 54 15 2
8 60 16 1
9 77 17 1
10 17 79 1
11 27 18 1
12 18 28 1
13 18 30 am
14 19 33 1
15 19 36 1
16 41 19 am
17 20 31 am
18 38 20 1
19 32 21 1
20 43 21 am
21 22 39 1
22 40 22 am
23 23 44 1
24 51 23 am
25 54 24 am
26 26 25 1
27 25 28 1
28 25 29 1
29 26 1 1
30 27 26 1
31 31 27 1
32 30 32 1
33 32 37 1
34 33 34 1
35 33 40 1
36 35 34 1
37 35 4 1
38 36 35 1
39 37 5 1
40 37 47 1
41 38 6 1
42 42 38 1
43 39 43 1
44 39 45 1
45 44 41 1
46 42 7 1
47 46 42 1
48 44 49 1
49 45 10 1
50 45 50 1
51 48 46 1
52 24 48 1
53 48 51 1
54 49 12 1
55 49 52 1
56 50 13 1
57 50 53 1
58 53 55 ar
59 53 56 ar
60 57 54 1
61 55 58 ar
62 56 59 ar
63 61 57 ar
64 62 57 ar
65 58 60 ar
66 59 60 ar
67 63 61 ar
68 64 62 ar
69 65 63 ar
70 65 64 ar
71 66 65 1
72 67 66 ar
73 68 66 ar
74 69 67 ar
75 70 68 ar
76 71 69 ar
77 71 70 ar
78 72 71 1
79 73 72 ar
80 72 74 ar
81 75 73 ar
82 74 76 ar
83 75 77 ar
84 76 77 ar
85 79 78 1
86 78 80 1
87 80 81 1
88 81 82 1
89 1 83 1
90 4 84 1
91 5 85 1
92 6 86 1
93 7 87 1
94 10 88 1
95 12 89 1
96 13 90 1
97 16 91 1
98 20 92 1
99 21 93 1
100 22 94 1
101 23 95 1
102 24 96 1
103 25 97 1
104 26 98 1
105 27 99 1
106 28 100 1
107 28 101 1
108 29 102 1
109 29 103 1
110 29 104 1
111 32 105 1
112 33 106 1
113 34 107 1
114 34 108 1
115 35 109 1
116 36 110 1
117 36 111 1
118 37 112 1
119 38 113 1
120 39 114 1
121 42 115 1
122 44 116 1
123 45 117 1
124 46 118 1
125 46 119 1
126 47 120 1
127 47 121 1
128 47 122 1
129 48 123 1
130 49 124 1
131 50 125 1
132 52 126 1
133 52 127 1
134 52 128 1
135 55 129 1
136 56 130 1
137 58 131 1
138 59 132 1
139 61 133 1
140 62 134 1
141 63 135 1
142 64 136 1
143 67 137 1
144 68 138 1
145 69 139 1
146 70 140 1
147 73 141 1
148 74 142 1
149 75 143 1
150 76 144 1
151 78 145 1
152 78 146 1
153 79 147 1
154 79 148 1
155 80 149 1
156 80 150 1
157 81 151 1
158 81 152 1
159 82 153 1
160 82 154 1
161 82 155 1
@<TRIPOS>MOLECULE
FDBD00247
43 46 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 13.4774 -8.4765 -0.1989 C.2 1 UNK 0.3234
2 C1 12.6903 -7.1805 -0.2250 C.ar 1 UNK 0.0867
3 C2 12.9986 -6.1151 0.6257 C.ar 1 UNK 0.0464
4 N 14.1150 -6.1417 1.3797 N.pl3 1 UNK -0.3104
5 N1 14.7508 -8.4860 -0.1078 N.2 1 UNK -0.0395
6 C3 15.3084 -6.3024 0.7740 C.ar 1 UNK 0.0829
7 C4 15.5755 -7.4204 -0.0246 C.ar 1 UNK 0.1988
8 C5 12.1562 -5.0029 0.7014 C.ar 1 UNK -0.0397
9 C6 11.0500 -4.8986 -0.1446 C.ar 1 UNK -0.0600
10 C7 10.7980 -5.9080 -1.0760 C.ar 1 UNK -0.0608
11 C8 11.6146 -7.0408 -1.1080 C.ar 1 UNK -0.0451
12 C9 16.7702 -7.4649 -0.7485 C.ar 1 UNK 0.0093
13 C10 17.7269 -6.4562 -0.6146 C.ar 1 UNK 0.0452
14 C11 17.4949 -5.3895 0.2559 C.ar 1 UNK -0.0414
15 C12 16.2855 -5.3191 0.9505 C.ar 1 UNK -0.0349
16 N2 12.8177 -9.6030 -0.2754 N.pl3 1 UNK -0.2097
17 C13 11.3662 -9.6496 -0.3367 C.3 1 UNK 0.1204
18 C14 10.8409 -10.5643 0.7884 C.3 1 UNK 0.0049
19 N3 11.5112 -11.8761 0.7525 N.4 1 UNK 0.2384
20 C15 12.9758 -11.7569 0.8645 C.3 1 UNK 0.0049
21 C16 13.5421 -10.8624 -0.2572 C.3 1 UNK 0.1204
22 Cl 19.2133 -6.5307 -1.5338 Cl 1 UNK -0.0834
23 C17 11.1273 -12.6397 -0.4451 C.3 1 UNK -0.0428
24 H 14.0599 -6.0453 2.3579 H 1 UNK 0.1523
25 H1 12.3523 -4.2554 1.3854 H 1 UNK 0.0636
26 H2 10.4231 -4.0812 -0.0819 H 1 UNK 0.0618
27 H3 10.0116 -5.8174 -1.7381 H 1 UNK 0.0618
28 H4 11.4211 -7.7868 -1.7943 H 1 UNK 0.0627
29 H5 16.9478 -8.2533 -1.3903 H 1 UNK 0.0676
30 H6 18.2119 -4.6585 0.3850 H 1 UNK 0.0633
31 H7 16.1121 -4.5352 1.5989 H 1 UNK 0.0638
32 H8 11.0602 -10.0377 -1.2858 H 1 UNK 0.0780
33 H9 10.9691 -8.6637 -0.2137 H 1 UNK 0.0780
34 H10 9.7876 -10.7051 0.6630 H 1 UNK 0.0852
35 H11 11.0452 -10.1006 1.7308 H 1 UNK 0.0852
36 H12 11.1923 -12.3946 1.5710 H 1 UNK 0.2033
37 H13 13.4133 -12.7306 0.7907 H 1 UNK 0.0852
38 H14 13.2116 -11.3121 1.8086 H 1 UNK 0.0852
39 H15 14.5801 -10.6757 -0.0764 H 1 UNK 0.0780
40 H16 13.4307 -11.3549 -1.2006 H 1 UNK 0.0780
41 H17 11.4508 -12.1165 -1.3206 H 1 UNK 0.0778
42 H18 10.0636 -12.7531 -0.4700 H 1 UNK 0.0778
43 H19 11.5883 -13.6049 -0.4157 H 1 UNK 0.0778
@<TRIPOS>BOND
1 1 2 1
2 1 5 2
3 1 16 1
4 2 3 ar
5 2 11 ar
6 3 4 1
7 3 8 ar
8 4 6 1
9 5 7 1
10 6 7 ar
11 6 15 ar
12 7 12 ar
13 8 9 ar
14 9 10 ar
15 10 11 ar
16 12 13 ar
17 13 14 ar
18 13 22 1
19 14 15 ar
20 16 17 1
21 16 21 1
22 17 18 1
23 18 19 1
24 19 20 1
25 19 23 1
26 20 21 1
27 4 24 1
28 8 25 1
29 9 26 1
30 10 27 1
31 11 28 1
32 12 29 1
33 14 30 1
34 15 31 1
35 17 32 1
36 17 33 1
37 18 34 1
38 18 35 1
39 19 36 1
40 20 37 1
41 20 38 1
42 21 39 1
43 21 40 1
44 23 41 1
45 23 42 1
46 23 43 1
@<TRIPOS>MOLECULE
FDBD00249
43 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.5131 -1.1100 0.0602 O.3 1 UNK -0.3576
2 N 4.1935 -1.2932 0.1429 N.4 1 UNK 0.2325
3 N1 0.0896 2.0443 1.1274 N.ar 1 UNK -0.2566
4 C -0.4700 -0.2597 0.6346 C.3 1 UNK 0.1333
5 C1 -1.8725 -0.7085 0.2049 C.ar 1 UNK -0.0103
6 C2 -0.1724 1.1656 0.1576 C.ar 1 UNK 0.0771
7 C3 -0.3111 -0.4867 2.1514 C.3 1 UNK -0.0259
8 C4 1.8263 -0.7199 0.4399 C.3 1 UNK 0.0891
9 C5 2.8237 -1.6678 -0.2068 C.3 1 UNK -0.0084
10 C6 -2.9550 0.0147 0.6448 C.ar 1 UNK -0.0555
11 C7 -1.9877 -1.8146 -0.6024 C.ar 1 UNK -0.0555
12 C8 -0.2004 1.4084 -1.1870 C.ar 1 UNK -0.0372
13 C9 -4.2303 -0.3932 0.2539 C.ar 1 UNK -0.0614
14 C10 -3.2631 -2.2224 -0.9932 C.ar 1 UNK -0.0614
15 C11 0.0741 2.7114 -1.5870 C.ar 1 UNK -0.0585
16 C12 -4.3845 -1.5116 -0.5651 C.ar 1 UNK -0.0617
17 C13 4.4711 0.0796 -0.2781 C.3 1 UNK -0.0433
18 C14 5.1479 -2.2180 -0.4675 C.3 1 UNK -0.0433
19 C15 0.3514 3.3001 0.7007 C.ar 1 UNK 0.0280
20 C16 0.3562 3.6814 -0.6314 C.ar 1 UNK -0.0436
21 H 4.2946 -1.3470 1.1564 H 1 UNK 0.2028
22 H1 -0.5392 -1.5056 2.3854 H 1 UNK 0.0265
23 H2 -0.9801 0.1592 2.6807 H 1 UNK 0.0265
24 H3 0.6963 -0.2712 2.4407 H 1 UNK 0.0265
25 H4 1.9223 -0.7680 1.5045 H 1 UNK 0.0614
26 H5 2.0156 0.2829 0.1182 H 1 UNK 0.0614
27 H6 2.6339 -2.6640 0.1345 H 1 UNK 0.0837
28 H7 2.7122 -1.6122 -1.2695 H 1 UNK 0.0837
29 H8 -2.8274 0.8405 1.2504 H 1 UNK 0.0621
30 H9 -1.1500 -2.3316 -0.9123 H 1 UNK 0.0621
31 H10 -0.4140 0.6641 -1.8692 H 1 UNK 0.0636
32 H11 -5.0599 0.1326 0.5707 H 1 UNK 0.0618
33 H12 -3.3771 -3.0500 -1.5991 H 1 UNK 0.0618
34 H13 0.0685 2.9577 -2.5892 H 1 UNK 0.0619
35 H14 -5.3281 -1.8133 -0.8544 H 1 UNK 0.0618
36 H15 4.3694 0.1543 -1.3406 H 1 UNK 0.0777
37 H16 5.4686 0.3444 0.0043 H 1 UNK 0.0777
38 H17 3.7783 0.7445 0.1941 H 1 UNK 0.0777
39 H18 5.0555 -2.1744 -1.5326 H 1 UNK 0.0777
40 H19 4.9442 -3.2135 -0.1323 H 1 UNK 0.0777
41 H20 6.1423 -1.9427 -0.1842 H 1 UNK 0.0777
42 H21 0.5606 4.0191 1.4109 H 1 UNK 0.0829
43 H22 0.5626 4.6546 -0.9057 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 4 1
2 1 8 1
3 2 9 1
4 2 17 1
5 2 18 1
6 3 6 ar
7 3 19 ar
8 4 5 1
9 4 6 1
10 4 7 1
11 5 10 ar
12 5 11 ar
13 6 12 ar
14 8 9 1
15 10 13 ar
16 11 14 ar
17 12 15 ar
18 13 16 ar
19 14 16 ar
20 15 20 ar
21 19 20 ar
22 2 21 1
23 7 22 1
24 7 23 1
25 7 24 1
26 8 25 1
27 8 26 1
28 9 27 1
29 9 28 1
30 10 29 1
31 11 30 1
32 12 31 1
33 13 32 1
34 14 33 1
35 15 34 1
36 16 35 1
37 17 36 1
38 17 37 1
39 17 38 1
40 18 39 1
41 18 40 1
42 18 41 1
43 19 42 1
44 20 43 1
@<TRIPOS>MOLECULE
FDBD00250
51 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.6433 -0.7052 -0.2619 O.3 1 UNK -0.3760
2 O1 -6.1753 -0.1240 0.9199 O.2 1 UNK -0.2927
3 C 2.1903 -0.3568 -0.2743 C.3 1 UNK 0.0136
4 C1 1.3715 0.9190 0.0245 C.3 1 UNK -0.0286
5 C2 -0.0561 0.8519 -0.5263 C.3 1 UNK -0.0339
6 C3 -0.7917 -0.3604 0.1165 C.3 1 UNK -0.0314
7 C4 3.5818 0.0623 0.2895 C.3 1 UNK 0.1319
8 C5 1.4872 -1.5446 0.4071 C.3 1 UNK -0.0433
9 C6 2.2850 2.0484 -0.4456 C.3 1 UNK -0.0458
10 C7 0.0173 -1.6738 -0.0326 C.3 1 UNK -0.0488
11 C8 -2.2456 -0.4903 -0.4332 C.3 1 UNK -0.0160
12 C9 3.7146 1.5361 -0.1737 C.3 1 UNK -0.0118
13 C10 -0.8375 2.1422 -0.2472 C.3 1 UNK -0.0460
14 C11 2.3218 -0.6718 -1.7938 C.3 1 UNK -0.0464
15 C12 -2.2466 2.0549 -0.8225 C.3 1 UNK -0.0308
16 C13 -2.9899 0.8352 -0.3370 C.2 1 UNK -0.0629
17 C14 -2.9981 -1.6234 0.2948 C.3 1 UNK -0.0392
18 C15 3.1034 -1.9423 -1.9986 C.3 1 UNK -0.0646
19 C16 3.6751 -0.0093 1.7611 C.1 1 UNK -0.0704
20 C17 -4.4947 -1.5890 0.0401 C.3 1 UNK 0.0104
21 C18 -4.2513 0.9552 0.1070 C.2 1 UNK -0.0197
22 C19 -5.0556 -0.2461 0.4286 C.2 1 UNK 0.1561
23 C20 3.7508 -0.0680 2.9576 C.1 1 UNK -0.1163
24 H 4.5985 -0.6701 -1.2302 H 1 UNK 0.2114
25 H1 1.1363 1.0746 1.0567 H 1 UNK 0.0310
26 H2 -0.0007 0.7337 -1.5883 H 1 UNK 0.0307
27 H3 -0.8678 -0.1748 1.1675 H 1 UNK 0.0309
28 H4 1.5196 -1.4034 1.4672 H 1 UNK 0.0272
29 H5 1.9980 -2.4400 0.1203 H 1 UNK 0.0272
30 H6 2.0935 2.9437 0.1082 H 1 UNK 0.0269
31 H7 2.1313 2.2903 -1.4765 H 1 UNK 0.0269
32 H8 -0.0037 -1.9693 -1.0608 H 1 UNK 0.0268
33 H9 -0.4397 -2.3987 0.6081 H 1 UNK 0.0268
34 H10 -2.1938 -0.7464 -1.4708 H 1 UNK 0.0349
35 H11 4.3013 1.5901 -1.0669 H 1 UNK 0.0303
36 H12 4.2002 2.1306 0.5718 H 1 UNK 0.0303
37 H13 -0.3252 2.9671 -0.6967 H 1 UNK 0.0271
38 H14 -0.9065 2.2800 0.8116 H 1 UNK 0.0271
39 H15 2.8282 0.1362 -2.2792 H 1 UNK 0.0269
40 H16 1.3436 -0.7942 -2.2097 H 1 UNK 0.0269
41 H17 -2.1805 2.0151 -1.8897 H 1 UNK 0.0310
42 H18 -2.7871 2.9186 -0.4958 H 1 UNK 0.0310
43 H19 -2.8273 -1.5274 1.3467 H 1 UNK 0.0275
44 H20 -2.6267 -2.5533 -0.0824 H 1 UNK 0.0275
45 H21 4.0838 -1.8285 -1.5853 H 1 UNK 0.0230
46 H22 3.1796 -2.1493 -3.0456 H 1 UNK 0.0230
47 H23 2.6023 -2.7519 -1.5105 H 1 UNK 0.0230
48 H24 -4.9700 -2.3522 0.6202 H 1 UNK 0.0345
49 H25 -4.6765 -1.7564 -1.0010 H 1 UNK 0.0345
50 H26 -4.6644 1.8935 0.2253 H 1 UNK 0.0652
51 H27 3.8135 -0.1166 3.9484 H 1 UNK 0.1229
@<TRIPOS>BOND
1 1 7 1
2 2 22 2
3 3 4 1
4 3 7 1
5 3 8 1
6 3 14 1
7 4 5 1
8 4 9 1
9 5 6 1
10 5 13 1
11 6 10 1
12 6 11 1
13 7 12 1
14 7 19 1
15 8 10 1
16 9 12 1
17 11 16 1
18 11 17 1
19 13 15 1
20 14 18 1
21 15 16 1
22 16 21 2
23 17 20 1
24 19 23 3
25 20 22 1
26 21 22 1
27 1 24 1
28 4 25 1
29 5 26 1
30 6 27 1
31 8 28 1
32 8 29 1
33 9 30 1
34 9 31 1
35 10 32 1
36 10 33 1
37 11 34 1
38 12 35 1
39 12 36 1
40 13 37 1
41 13 38 1
42 14 39 1
43 14 40 1
44 15 41 1
45 15 42 1
46 17 43 1
47 17 44 1
48 18 45 1
49 18 46 1
50 18 47 1
51 20 48 1
52 20 49 1
53 21 50 1
54 23 51 1
@<TRIPOS>MOLECULE
FDBD00251
24 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.3618 0.0602 -1.5274 O.3 1 UNK -0.3819
2 O1 -2.1939 2.0747 -0.0553 O.3 1 UNK -0.5033
3 O2 -3.6370 -0.2830 0.2306 O.3 1 UNK -0.5033
4 N 4.1403 0.3312 0.7225 N.4 1 UNK 0.2206
5 C 1.9844 -0.4416 -0.2384 C.3 1 UNK 0.1197
6 C1 0.4990 -0.3964 -0.1147 C.ar 1 UNK -0.0104
7 C2 2.6864 0.3826 0.8592 C.3 1 UNK -0.0045
8 C3 -0.1660 0.8295 -0.1423 C.ar 1 UNK -0.0107
9 C4 -0.2253 -1.5798 0.0291 C.ar 1 UNK -0.0523
10 C5 -1.5555 0.8718 -0.0261 C.ar 1 UNK 0.1586
11 C6 -1.6146 -1.5375 0.1452 C.ar 1 UNK -0.0162
12 C7 -2.2797 -0.3117 0.1176 C.ar 1 UNK 0.1582
13 H 1.9202 -0.4582 -2.2182 H 1 UNK 0.2105
14 H1 -1.6999 2.8650 -0.1521 H 1 UNK 0.2923
15 H2 -4.0914 0.5363 0.2130 H 1 UNK 0.2923
16 H3 4.5712 0.8854 1.4625 H 1 UNK 0.1995
17 H4 4.4099 0.7087 -0.1859 H 1 UNK 0.1995
18 H5 4.4547 -0.6364 0.7955 H 1 UNK 0.1995
19 H6 2.2932 -1.4595 -0.1226 H 1 UNK 0.0698
20 H7 2.3665 1.4011 0.7869 H 1 UNK 0.0842
21 H8 2.4244 -0.0333 1.8096 H 1 UNK 0.0842
22 H9 0.3699 1.7050 -0.2487 H 1 UNK 0.0659
23 H10 0.2668 -2.4867 0.0496 H 1 UNK 0.0622
24 H11 -2.1504 -2.4131 0.2515 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 5 1
2 2 10 1
3 3 12 1
4 4 7 1
5 5 6 1
6 5 7 1
7 6 8 ar
8 6 9 ar
9 8 10 ar
10 9 11 ar
11 10 12 ar
12 11 12 ar
13 1 13 1
14 2 14 1
15 3 15 1
16 4 16 1
17 4 17 1
18 4 18 1
19 5 19 1
20 7 20 1
21 7 21 1
22 8 22 1
23 9 23 1
24 11 24 1
@<TRIPOS>MOLECULE
FDBD00252
30 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P 2.9703 -1.5983 -0.2593 P.3 1 UNK 0.1339
2 O 1.3178 0.3086 0.0336 O.3 1 UNK -0.3607
3 O1 1.4169 3.9351 -0.2312 O.3 1 UNK -0.3922
4 O2 3.3694 -1.4919 1.3033 O.3 1 UNK -0.3560
5 O3 4.3964 -1.7917 -0.9946 O.3 1 UNK -0.3560
6 O4 1.9408 -2.6384 -0.5867 O.2 1 UNK -0.4584
7 O5 -0.8148 -0.6258 1.9020 O.2 1 UNK -0.1731
8 N -1.5085 0.8428 0.2651 N.am 1 UNK -0.0956
9 N1 -2.6007 -1.2517 0.6489 N.am 1 UNK 0.0924
10 N2 -4.4291 -1.8878 -0.6399 N.pl3 1 UNK -0.2478
11 C 0.8049 1.6147 -0.2322 C.3 1 UNK 0.1406
12 C1 -0.4793 1.8321 0.5658 C.3 1 UNK 0.1792
13 C2 1.8933 2.6326 0.0930 C.3 1 UNK 0.0764
14 C3 2.5134 0.0676 -0.6907 C.3 1 UNK 0.1015
15 C4 -2.3912 1.1221 -0.7526 C.2 1 UNK 0.1787
16 C5 -1.5984 -0.3593 0.9888 C.2 1 UNK 0.6184
17 C6 -3.3611 0.2766 -1.0955 C.2 1 UNK 0.0900
18 C7 -3.4402 -0.9873 -0.3178 C.2 1 UNK 0.3160
19 H 2.1027 4.5902 -0.0277 H 1 UNK 0.2095
20 H1 -4.5059 -2.7336 -0.1419 H 1 UNK 0.2883
21 H2 -5.0600 -1.6864 -1.3684 H 1 UNK 0.2883
22 H3 0.5453 1.7320 -1.2636 H 1 UNK 0.0683
23 H4 -0.2468 1.7767 1.6088 H 1 UNK 0.1054
24 H5 -0.8673 2.7918 0.2949 H 1 UNK 0.1054
25 H6 2.1295 2.5855 1.1355 H 1 UNK 0.0585
26 H7 2.7740 2.4164 -0.4749 H 1 UNK 0.0585
27 H8 2.3410 0.1516 -1.7434 H 1 UNK 0.0639
28 H9 3.2814 0.7738 -0.4534 H 1 UNK 0.0639
29 H10 -2.2989 2.0130 -1.2653 H 1 UNK 0.1374
30 H11 -4.0218 0.4875 -1.8597 H 1 UNK 0.0757
@<TRIPOS>BOND
1 1 4 1
2 1 5 1
3 1 6 2
4 1 14 1
5 2 11 1
6 2 14 1
7 3 13 1
8 7 16 2
9 8 12 1
10 8 15 1
11 8 16 am
12 9 16 1
13 9 18 2
14 10 18 1
15 11 12 1
16 11 13 1
17 15 17 2
18 17 18 1
19 3 19 1
20 10 20 1
21 10 21 1
22 11 22 1
23 12 23 1
24 12 24 1
25 13 25 1
26 13 26 1
27 14 27 1
28 14 28 1
29 15 29 1
30 17 30 1
@<TRIPOS>MOLECULE
FDBD00253
40 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -0.4551 -1.1860 -0.0216 N.pl3 1 UNK -0.2977
2 N1 -3.3039 -1.0722 -0.0796 N.4 1 UNK 0.2357
3 N2 1.4696 -2.3480 -0.8576 N.ar 1 UNK -0.2400
4 C -1.1147 0.0547 -0.4904 C.3 1 UNK 0.0903
5 C1 -2.5096 0.1385 0.1804 C.3 1 UNK -0.0088
6 C2 -1.2379 -2.4122 -0.2160 C.3 1 UNK 0.0544
7 C3 -2.6119 -2.2585 0.4357 C.3 1 UNK -0.0159
8 C4 -0.4050 1.3970 -0.3056 C.ar 1 UNK -0.0185
9 C5 0.9342 -1.3489 -0.1031 C.ar 1 UNK 0.1255
10 C6 0.5940 1.6610 0.6502 C.ar 1 UNK -0.0378
11 C7 1.1563 0.5693 1.5176 C.3 1 UNK 0.0012
12 C8 1.7599 -0.5127 0.6637 C.ar 1 UNK -0.0031
13 C9 -4.6331 -0.9537 0.5193 C.3 1 UNK -0.0430
14 C10 -0.8255 2.4596 -1.1348 C.ar 1 UNK -0.0563
15 C11 1.1285 2.9577 0.7655 C.ar 1 UNK -0.0579
16 C12 3.1473 -0.6898 0.6102 C.ar 1 UNK -0.0536
17 C13 -0.2857 3.7401 -1.0146 C.ar 1 UNK -0.0614
18 C14 0.6896 3.9903 -0.0596 C.ar 1 UNK -0.0615
19 C15 3.6893 -1.6942 -0.1765 C.ar 1 UNK -0.0432
20 C16 2.8138 -2.4920 -0.8832 C.ar 1 UNK 0.0297
21 H -3.4147 -1.1747 -1.0884 H 1 UNK 0.2032
22 H1 -1.1262 -0.0603 -1.5541 H 1 UNK 0.0604
23 H2 -2.3817 0.2507 1.2368 H 1 UNK 0.0836
24 H3 -3.0309 0.9779 -0.2303 H 1 UNK 0.0836
25 H4 -0.7231 -3.2368 0.2310 H 1 UNK 0.0517
26 H5 -1.3619 -2.5896 -1.2639 H 1 UNK 0.0517
27 H6 -3.1997 -3.1271 0.2237 H 1 UNK 0.0830
28 H7 -2.4797 -2.1464 1.4916 H 1 UNK 0.0830
29 H8 0.3720 0.1526 2.1144 H 1 UNK 0.0363
30 H9 1.9159 0.9808 2.1489 H 1 UNK 0.0363
31 H10 -4.5382 -0.8451 1.5795 H 1 UNK 0.0778
32 H11 -5.2026 -1.8327 0.3004 H 1 UNK 0.0778
33 H12 -5.1308 -0.0966 0.1161 H 1 UNK 0.0778
34 H13 -1.5506 2.2844 -1.8479 H 1 UNK 0.0621
35 H14 1.8566 3.1463 1.4721 H 1 UNK 0.0620
36 H15 3.7673 -0.0720 1.1570 H 1 UNK 0.0622
37 H16 -0.6106 4.4990 -1.6339 H 1 UNK 0.0618
38 H17 1.0879 4.9373 0.0388 H 1 UNK 0.0618
39 H18 4.7095 -1.8396 -0.2314 H 1 UNK 0.0633
40 H19 3.2090 -3.2453 -1.4675 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 4 1
2 1 6 1
3 1 9 1
4 2 5 1
5 2 7 1
6 2 13 1
7 3 9 ar
8 3 20 ar
9 4 5 1
10 4 8 1
11 6 7 1
12 8 10 ar
13 8 14 ar
14 9 12 ar
15 10 11 1
16 10 15 ar
17 11 12 1
18 12 16 ar
19 14 17 ar
20 15 18 ar
21 16 19 ar
22 17 18 ar
23 19 20 ar
24 2 21 1
25 4 22 1
26 5 23 1
27 5 24 1
28 6 25 1
29 6 26 1
30 7 27 1
31 7 28 1
32 11 29 1
33 11 30 1
34 13 31 1
35 13 32 1
36 13 33 1
37 14 34 1
38 15 35 1
39 16 36 1
40 17 37 1
41 18 38 1
42 19 39 1
43 20 40 1
@<TRIPOS>MOLECULE
FDBD00254
33 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.0003 1.2350 -0.3078 O.3 1 UNK -0.4499
2 O1 2.0989 -0.2695 0.3427 O.3 1 UNK -0.4499
3 O2 -1.5552 2.9734 1.0957 O.2 1 UNK -0.2267
4 O3 3.5661 -0.5360 -1.4112 O.2 1 UNK -0.2267
5 N -1.6610 3.2052 -1.1895 N.am 1 UNK -0.2950
6 N1 4.2155 0.4889 0.5420 N.am 1 UNK -0.2950
7 C -0.2541 -1.0016 0.3862 C.3 1 UNK 0.0363
8 C1 -1.3178 -1.7091 -0.5051 C.3 1 UNK -0.0416
9 C2 -0.7147 0.4124 0.8149 C.3 1 UNK 0.1025
10 C3 1.0764 -0.9098 -0.4081 C.3 1 UNK 0.1025
11 C4 0.0251 -1.8256 1.6590 C.3 1 UNK -0.0533
12 C5 -2.7008 -1.8903 0.1319 C.3 1 UNK -0.0552
13 C6 -3.6739 -2.5406 -0.8419 C.3 1 UNK -0.0653
14 C7 -1.4168 2.5096 -0.0312 C.2 1 UNK 0.3977
15 C8 3.3127 -0.1421 -0.2776 C.2 1 UNK 0.3977
16 H -1.5287 2.7697 -2.0624 H 1 UNK 0.1482
17 H1 -1.9684 4.1395 -1.1471 H 1 UNK 0.1482
18 H2 3.9436 0.7793 1.4425 H 1 UNK 0.1482
19 H3 5.1348 0.6510 0.2292 H 1 UNK 0.1482
20 H4 -0.9426 -2.6785 -0.7588 H 1 UNK 0.0273
21 H5 -1.4658 -1.0682 -1.3490 H 1 UNK 0.0273
22 H6 -1.5975 0.3231 1.4128 H 1 UNK 0.0704
23 H7 0.0792 0.8681 1.3689 H 1 UNK 0.0704
24 H8 1.3988 -1.8989 -0.6583 H 1 UNK 0.0704
25 H9 0.8976 -0.3281 -1.2882 H 1 UNK 0.0704
26 H10 -0.8736 -1.9099 2.2336 H 1 UNK 0.0237
27 H11 0.7770 -1.3367 2.2426 H 1 UNK 0.0237
28 H12 0.3657 -2.8020 1.3842 H 1 UNK 0.0237
29 H13 -3.0815 -0.9322 0.4184 H 1 UNK 0.0263
30 H14 -2.5999 -2.5266 0.9862 H 1 UNK 0.0263
31 H15 -3.7867 -1.9164 -1.7036 H 1 UNK 0.0230
32 H16 -4.6239 -2.6667 -0.3660 H 1 UNK 0.0230
33 H17 -3.2949 -3.4957 -1.1404 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 9 1
2 1 14 1
3 2 10 1
4 2 15 1
5 3 14 2
6 4 15 2
7 5 14 am
8 6 15 am
9 7 8 1
10 7 9 1
11 7 10 1
12 7 11 1
13 8 12 1
14 12 13 1
15 5 16 1
16 5 17 1
17 6 18 1
18 6 19 1
19 8 20 1
20 8 21 1
21 9 22 1
22 9 23 1
23 10 24 1
24 10 25 1
25 11 26 1
26 11 27 1
27 11 28 1
28 12 29 1
29 12 30 1
30 13 31 1
31 13 32 1
32 13 33 1
@<TRIPOS>MOLECULE
FDBD00255
46 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.3968 -3.2134 1.1062 S.2 1 UNK 0.1206
2 O 2.8696 3.1675 -0.2779 O.3 1 UNK -0.3767
3 O1 0.1281 -0.9516 -0.7046 O.3 1 UNK -0.4708
4 O2 -1.3188 -0.3672 -3.0059 O.3 1 UNK -0.3831
5 N -3.2498 -0.4206 0.1491 N.4 1 UNK 0.2327
6 N1 2.4798 0.4523 0.3509 N.pl3 1 UNK -0.3060
7 N2 3.1177 -1.7007 1.1925 N.ar 1 UNK -0.1717
8 N3 1.0183 -2.8404 0.2253 N.ar 1 UNK -0.1530
9 C -3.8556 0.6584 0.9363 C.3 1 UNK -0.0203
10 C1 -2.6027 0.1139 -1.0369 C.3 1 UNK -0.0033
11 C2 -1.9613 -0.9853 -1.8873 C.3 1 UNK 0.1285
12 C3 1.4365 1.4395 0.6520 C.3 1 UNK 0.0372
13 C4 3.8344 1.0161 0.2727 C.3 1 UNK 0.0372
14 C5 -4.9060 1.3814 0.0851 C.3 1 UNK -0.0193
15 C6 -2.7523 1.6364 1.3541 C.3 1 UNK -0.0193
16 C7 -4.5139 0.0470 2.1778 C.3 1 UNK -0.0193
17 C8 1.5536 2.6148 -0.3138 C.3 1 UNK 0.0634
18 C9 3.8374 2.1996 -0.6864 C.3 1 UNK 0.0634
19 C10 -0.9259 -1.8112 -1.1272 C.3 1 UNK 0.1221
20 C11 2.2804 -0.8985 0.5312 C.ar 1 UNK 0.1942
21 C12 1.1337 -1.5381 0.0067 C.ar 1 UNK 0.2652
22 H -1.9657 0.1616 -3.4987 H 1 UNK 0.2102
23 H1 -3.9764 -1.0785 -0.1330 H 1 UNK 0.2020
24 H2 -2.5498 -0.8926 0.7215 H 1 UNK 0.2020
25 H3 -1.8428 0.8036 -0.7342 H 1 UNK 0.0841
26 H4 -3.3503 0.5964 -1.6312 H 1 UNK 0.0841
27 H5 -2.7402 -1.6555 -2.1857 H 1 UNK 0.0681
28 H6 1.5561 1.7897 1.6560 H 1 UNK 0.0487
29 H7 0.4739 0.9847 0.5449 H 1 UNK 0.0487
30 H8 4.5122 0.2679 -0.0819 H 1 UNK 0.0487
31 H9 4.1410 1.3436 1.2441 H 1 UNK 0.0487
32 H10 -4.4360 1.8041 -0.7782 H 1 UNK 0.0287
33 H11 -5.3582 2.1605 0.6625 H 1 UNK 0.0287
34 H12 -5.6569 0.6841 -0.2230 H 1 UNK 0.0287
35 H13 -2.2994 2.0574 0.4809 H 1 UNK 0.0287
36 H14 -2.0115 1.1159 1.9244 H 1 UNK 0.0287
37 H15 -3.1756 2.4188 1.9488 H 1 UNK 0.0287
38 H16 -5.2821 -0.6337 1.8755 H 1 UNK 0.0287
39 H17 -4.9417 0.8253 2.7745 H 1 UNK 0.0287
40 H18 -3.7776 -0.4775 2.7502 H 1 UNK 0.0287
41 H19 1.3416 2.2763 -1.3065 H 1 UNK 0.0575
42 H20 0.8546 3.3708 -0.0225 H 1 UNK 0.0575
43 H21 4.8081 2.6497 -0.6894 H 1 UNK 0.0575
44 H22 3.5923 1.8537 -1.6688 H 1 UNK 0.0575
45 H23 -1.3843 -2.2645 -0.2732 H 1 UNK 0.0725
46 H24 -0.5359 -2.5785 -1.7628 H 1 UNK 0.0725
@<TRIPOS>BOND
1 1 7 ar
2 1 8 ar
3 2 17 1
4 2 18 1
5 3 19 1
6 3 21 1
7 4 11 1
8 5 9 1
9 5 10 1
10 6 12 1
11 6 13 1
12 6 20 1
13 7 20 ar
14 8 21 ar
15 9 14 1
16 9 15 1
17 9 16 1
18 10 11 1
19 11 19 1
20 12 17 1
21 13 18 1
22 20 21 ar
23 4 22 1
24 5 23 1
25 5 24 1
26 10 25 1
27 10 26 1
28 11 27 1
29 12 28 1
30 12 29 1
31 13 30 1
32 13 31 1
33 14 32 1
34 14 33 1
35 14 34 1
36 15 35 1
37 15 36 1
38 15 37 1
39 16 38 1
40 16 39 1
41 16 40 1
42 17 41 1
43 17 42 1
44 18 43 1
45 18 44 1
46 19 45 1
47 19 46 1
@<TRIPOS>MOLECULE
FDBD00256
61 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.6802 -0.8343 1.5323 O.3 1 UNK -0.3915
2 O1 -4.3185 -0.8357 -0.4832 O.3 1 UNK -0.4859
3 O2 3.1216 2.3183 -1.4629 O.3 1 UNK -0.3918
4 O3 -4.2119 -4.4161 -0.2967 O.co2 1 UNK -0.5463
5 O4 -4.9497 -2.8749 1.2094 O.co2 1 UNK -0.5463
6 C -0.5866 2.0601 1.5321 C.3 1 UNK -0.0287
7 C1 -1.4901 0.9291 2.0986 C.3 1 UNK -0.0311
8 C2 0.7284 1.3603 1.1180 C.3 1 UNK -0.0115
9 C3 0.7871 0.1409 2.0348 C.3 1 UNK 0.0586
10 C4 -0.6498 -0.3537 2.0048 C.3 1 UNK -0.0232
11 C5 -1.2164 2.8697 0.3894 C.3 1 UNK -0.0239
12 C6 -2.8588 0.7848 1.4230 C.3 1 UNK -0.0208
13 C7 1.9569 2.2525 1.2515 C.3 1 UNK -0.0453
14 C8 -1.9617 1.9904 -0.5799 C.ar 1 UNK -0.0404
15 C9 -2.7713 0.9610 -0.0697 C.ar 1 UNK -0.0022
16 C10 3.2572 1.5599 0.8316 C.3 1 UNK -0.0265
17 C11 -3.5105 0.1596 -0.9450 C.ar 1 UNK 0.1245
18 C12 3.3145 1.1600 -0.6496 C.3 1 UNK 0.0553
19 C13 -1.8997 2.2070 -1.9598 C.ar 1 UNK -0.0581
20 C14 4.6487 0.5171 -1.0532 C.3 1 UNK -0.0269
21 C15 -3.4331 0.3734 -2.3212 C.ar 1 UNK -0.0196
22 C16 -2.6297 1.3946 -2.8274 C.ar 1 UNK -0.0580
23 C17 4.9333 -0.8058 -0.3409 C.3 1 UNK -0.0507
24 C18 6.2338 -1.4369 -0.8440 C.3 1 UNK -0.0532
25 C19 -4.0299 -2.1611 -0.9233 C.3 1 UNK 0.1287
26 C20 6.5016 -2.7780 -0.1612 C.3 1 UNK -0.0559
27 C21 -4.4549 -3.1499 0.1266 C.2 1 UNK 0.0789
28 C22 7.8095 -3.3924 -0.6342 C.3 1 UNK -0.0653
29 H 2.5864 -0.4899 1.5644 H 1 UNK 0.2098
30 H1 2.2825 2.7435 -1.2262 H 1 UNK 0.2098
31 H2 -0.4246 2.8111 2.2769 H 1 UNK 0.0310
32 H3 -1.7639 1.1635 3.1061 H 1 UNK 0.0308
33 H4 0.7350 1.1005 0.0800 H 1 UNK 0.0328
34 H5 1.1431 0.3591 3.0200 H 1 UNK 0.0596
35 H6 -0.8530 -0.8750 1.0927 H 1 UNK 0.0293
36 H7 -0.8633 -1.0430 2.7949 H 1 UNK 0.0293
37 H8 -0.4406 3.3849 -0.1375 H 1 UNK 0.0316
38 H9 -1.9157 3.5573 0.8174 H 1 UNK 0.0316
39 H10 -3.5202 1.5261 1.8203 H 1 UNK 0.0317
40 H11 -3.2221 -0.2024 1.6189 H 1 UNK 0.0317
41 H12 2.0478 2.5545 2.2740 H 1 UNK 0.0270
42 H13 1.8159 3.0863 0.5959 H 1 UNK 0.0270
43 H14 3.3701 0.6745 1.4217 H 1 UNK 0.0290
44 H15 4.0438 2.2684 0.9867 H 1 UNK 0.0290
45 H16 2.5409 0.4355 -0.7966 H 1 UNK 0.0593
46 H17 -1.3136 2.9683 -2.3366 H 1 UNK 0.0620
47 H18 5.4375 1.2020 -0.8218 H 1 UNK 0.0290
48 H19 4.5887 0.3024 -2.0997 H 1 UNK 0.0290
49 H20 -3.9717 -0.2256 -2.9663 H 1 UNK 0.0654
50 H21 -2.5751 1.5496 -3.8462 H 1 UNK 0.0619
51 H22 4.1240 -1.4816 -0.5234 H 1 UNK 0.0266
52 H23 5.0340 -0.6117 0.7065 H 1 UNK 0.0266
53 H24 7.0464 -0.7722 -0.6372 H 1 UNK 0.0265
54 H25 6.1415 -1.6066 -1.8964 H 1 UNK 0.0265
55 H26 -2.9784 -2.2568 -1.0966 H 1 UNK 0.0760
56 H27 -4.5638 -2.3566 -1.8297 H 1 UNK 0.0760
57 H28 5.7000 -3.4496 -0.3875 H 1 UNK 0.0263
58 H29 6.5714 -2.6100 0.8932 H 1 UNK 0.0263
59 H30 7.7601 -3.5686 -1.6884 H 1 UNK 0.0230
60 H31 7.9729 -4.3192 -0.1250 H 1 UNK 0.0230
61 H32 8.6159 -2.7218 -0.4220 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 9 1
2 2 17 1
3 2 25 1
4 3 18 1
5 4 27 ar
6 5 27 ar
7 6 7 1
8 6 8 1
9 6 11 1
10 7 10 1
11 7 12 1
12 8 9 1
13 8 13 1
14 9 10 1
15 11 14 1
16 12 15 1
17 13 16 1
18 14 15 ar
19 14 19 ar
20 15 17 ar
21 16 18 1
22 17 21 ar
23 18 20 1
24 19 22 ar
25 20 23 1
26 21 22 ar
27 23 24 1
28 24 26 1
29 25 27 1
30 26 28 1
31 1 29 1
32 3 30 1
33 6 31 1
34 7 32 1
35 8 33 1
36 9 34 1
37 10 35 1
38 10 36 1
39 11 37 1
40 11 38 1
41 12 39 1
42 12 40 1
43 13 41 1
44 13 42 1
45 16 43 1
46 16 44 1
47 18 45 1
48 19 46 1
49 20 47 1
50 20 48 1
51 21 49 1
52 22 50 1
53 23 51 1
54 23 52 1
55 24 53 1
56 24 54 1
57 25 55 1
58 25 56 1
59 26 57 1
60 26 58 1
61 28 59 1
62 28 60 1
63 28 61 1
@<TRIPOS>MOLECULE
FDBD00257
41 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 4.4137 5.0536 -0.4497 N.4 1 UNK 0.2345
2 H 4.5649 5.9788 -0.8517 H 1 UNK 0.2018
3 H1 4.4442 4.3530 -1.1904 H 1 UNK 0.2018
4 C 3.1012 5.0132 0.2096 C.3 1 UNK 0.0076
5 H2 2.9866 4.0823 0.7246 H 1 UNK 0.0867
6 H3 3.0287 5.8174 0.9117 H 1 UNK 0.0867
7 C1 1.9952 5.1558 -0.8525 C.3 1 UNK 0.0076
8 H4 2.2199 4.5205 -1.6837 H 1 UNK 0.0867
9 H5 1.9457 6.1735 -1.1793 H 1 UNK 0.0867
10 N1 0.6994 4.7640 -0.2787 N.4 1 UNK 0.2345
11 H6 0.6753 5.0281 0.7062 H 1 UNK 0.2018
12 H7 -0.0503 5.2383 -0.7820 H 1 UNK 0.2018
13 C2 0.5189 3.3092 -0.3935 C.3 1 UNK 0.0075
14 H8 -0.5198 3.0904 -0.5283 H 1 UNK 0.0867
15 H9 1.0741 2.9470 -1.2334 H 1 UNK 0.0867
16 C3 1.0231 2.6213 0.8887 C.3 1 UNK 0.0057
17 H10 0.3884 2.8848 1.7088 H 1 UNK 0.0866
18 H11 2.0231 2.9408 1.0956 H 1 UNK 0.0866
19 N2 1.0030 1.1636 0.7012 N.4 1 UNK 0.2223
20 H12 0.0497 0.8593 0.5039 H 1 UNK 0.1996
21 H13 1.6086 0.9129 -0.0804 H 1 UNK 0.1996
22 H14 1.3368 0.7070 1.5500 H 1 UNK 0.1996
23 C4 5.4642 4.7695 0.5375 C.3 1 UNK 0.0076
24 H15 5.5977 5.6193 1.1738 H 1 UNK 0.0867
25 H16 5.1796 3.9248 1.1294 H 1 UNK 0.0867
26 C5 6.7819 4.4626 -0.1966 C.3 1 UNK 0.0076
27 H17 7.1539 5.3561 -0.6528 H 1 UNK 0.0867
28 H18 6.6068 3.7247 -0.9514 H 1 UNK 0.0867
29 N3 7.7692 3.9545 0.7666 N.4 1 UNK 0.2345
30 H19 8.0901 4.7220 1.3569 H 1 UNK 0.2018
31 H20 7.3381 3.2334 1.3451 H 1 UNK 0.2018
32 C6 8.9167 3.3822 0.0476 C.3 1 UNK 0.0075
33 H21 9.1096 3.9631 -0.8300 H 1 UNK 0.0867
34 H22 9.7769 3.3946 0.6839 H 1 UNK 0.0867
35 C7 8.6038 1.9305 -0.3614 C.3 1 UNK 0.0057
36 H23 7.7251 1.9138 -0.9717 H 1 UNK 0.0866
37 H24 8.4405 1.3402 0.5160 H 1 UNK 0.0866
38 N4 9.7362 1.3790 -1.1188 N.4 1 UNK 0.2223
39 H25 9.8920 1.9415 -1.9553 H 1 UNK 0.1996
40 H26 10.5741 1.3950 -0.5374 H 1 UNK 0.1996
41 H27 9.5284 0.4177 -1.3893 H 1 UNK 0.1996
@<TRIPOS>BOND
1 1 23 1
2 4 1 1
3 26 29 1
4 29 32 1
5 10 7 1
6 13 10 1
7 35 38 1
8 16 19 1
9 23 26 1
10 7 4 1
11 32 35 1
12 13 16 1
13 1 3 1
14 1 2 1
15 29 31 1
16 29 30 1
17 10 12 1
18 10 11 1
19 38 41 1
20 38 40 1
21 38 39 1
22 19 22 1
23 19 21 1
24 19 20 1
25 23 25 1
26 23 24 1
27 4 6 1
28 4 5 1
29 26 28 1
30 26 27 1
31 7 9 1
32 7 8 1
33 32 34 1
34 32 33 1
35 13 15 1
36 13 14 1
37 35 37 1
38 35 36 1
39 16 18 1
40 16 17 1
@<TRIPOS>MOLECULE
FDBD00258
54 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.5834 -0.2763 2.0401 O.3 1 UNK -0.3835
2 N -2.7911 0.4138 0.0479 N.4 1 UNK 0.2353
3 C 1.3908 -1.2327 -0.1198 C.3 1 UNK -0.0078
4 C1 0.9871 -0.0413 0.7469 C.3 1 UNK 0.0985
5 C2 2.9188 -1.3502 -0.2018 C.3 1 UNK -0.0473
6 C3 0.7712 -2.5293 0.4187 C.3 1 UNK -0.0473
7 C4 -0.5525 0.0009 0.9629 C.3 1 UNK 0.0208
8 C5 3.3475 -2.5662 -1.0198 C.3 1 UNK -0.0527
9 C6 1.2037 -3.7434 -0.4002 C.3 1 UNK -0.0527
10 C7 2.7229 -3.8519 -0.4869 C.3 1 UNK -0.0530
11 C8 -1.3631 0.4141 -0.2687 C.3 1 UNK -0.0289
12 C9 1.5175 1.3166 0.2789 C.ar 1 UNK -0.0157
13 C10 -3.2301 -0.9324 0.4415 C.3 1 UNK -0.0319
14 C11 -3.5706 0.9145 -1.0929 C.3 1 UNK -0.0319
15 C12 -4.7112 -0.9402 0.8237 C.3 1 UNK -0.0123
16 C13 -5.0626 0.9670 -0.7611 C.3 1 UNK -0.0123
17 C14 -5.5778 -0.3935 -0.3050 C.3 1 UNK -0.0434
18 C15 1.7268 1.5129 -1.0664 C.ar 1 UNK -0.0558
19 C16 1.7635 2.2874 1.2219 C.ar 1 UNK -0.0558
20 C17 2.2098 2.7499 -1.4929 C.ar 1 UNK -0.0614
21 C18 2.2465 3.5245 0.7953 C.ar 1 UNK -0.0614
22 C19 2.4695 3.7558 -0.5622 C.ar 1 UNK -0.0617
23 H 1.2793 -1.1300 2.3860 H 1 UNK 0.2106
24 H1 -2.9513 1.0399 0.8371 H 1 UNK 0.2033
25 H2 1.0161 -1.0708 -1.1089 H 1 UNK 0.0332
26 H3 3.3134 -1.4416 0.7886 H 1 UNK 0.0269
27 H4 3.2958 -0.4730 -0.6847 H 1 UNK 0.0269
28 H5 -0.2949 -2.4466 0.3799 H 1 UNK 0.0269
29 H6 1.1082 -2.6678 1.4247 H 1 UNK 0.0269
30 H7 -0.7595 0.6989 1.7470 H 1 UNK 0.0348
31 H8 -0.8510 -0.9994 1.1980 H 1 UNK 0.0348
32 H9 4.4130 -2.6546 -0.9776 H 1 UNK 0.0265
33 H10 3.0146 -2.4256 -2.0269 H 1 UNK 0.0265
34 H11 0.8052 -3.6547 -1.3892 H 1 UNK 0.0265
35 H12 0.8331 -4.6224 0.0844 H 1 UNK 0.0265
36 H13 3.1134 -4.0490 0.4896 H 1 UNK 0.0265
37 H14 2.9640 -4.6463 -1.1620 H 1 UNK 0.0265
38 H15 -1.0681 1.3964 -0.5736 H 1 UNK 0.0815
39 H16 -1.1790 -0.2825 -1.0597 H 1 UNK 0.0815
40 H17 -2.6511 -1.2571 1.2807 H 1 UNK 0.0814
41 H18 -3.0907 -1.5914 -0.3899 H 1 UNK 0.0814
42 H19 -3.4216 0.2647 -1.9298 H 1 UNK 0.0814
43 H20 -3.2388 1.9056 -1.3218 H 1 UNK 0.0814
44 H21 -4.8496 -0.3338 1.6943 H 1 UNK 0.0317
45 H22 -5.0050 -1.9510 1.0155 H 1 UNK 0.0317
46 H23 -5.6031 1.2696 -1.6336 H 1 UNK 0.0317
47 H24 -5.2066 1.6666 0.0356 H 1 UNK 0.0317
48 H25 -6.5847 -0.2907 0.0420 H 1 UNK 0.0269
49 H26 -5.5404 -1.0729 -1.1308 H 1 UNK 0.0269
50 H27 1.5307 0.7610 -1.7456 H 1 UNK 0.0621
51 H28 1.5944 2.1044 2.2234 H 1 UNK 0.0621
52 H29 2.3750 2.9209 -2.4971 H 1 UNK 0.0618
53 H30 2.4389 4.2687 1.4839 H 1 UNK 0.0618
54 H31 2.8266 4.6712 -0.8778 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 4 1
2 2 11 1
3 2 13 1
4 2 14 1
5 3 4 1
6 3 5 1
7 3 6 1
8 4 7 1
9 4 12 1
10 5 8 1
11 6 9 1
12 7 11 1
13 8 10 1
14 9 10 1
15 12 18 ar
16 12 19 ar
17 13 15 1
18 14 16 1
19 15 17 1
20 16 17 1
21 18 20 ar
22 19 21 ar
23 20 22 ar
24 21 22 ar
25 1 23 1
26 2 24 1
27 3 25 1
28 5 26 1
29 5 27 1
30 6 28 1
31 6 29 1
32 7 30 1
33 7 31 1
34 8 32 1
35 8 33 1
36 9 34 1
37 9 35 1
38 10 36 1
39 10 37 1
40 11 38 1
41 11 39 1
42 13 40 1
43 13 41 1
44 14 42 1
45 14 43 1
46 15 44 1
47 15 45 1
48 16 46 1
49 16 47 1
50 17 48 1
51 17 49 1
52 18 50 1
53 19 51 1
54 20 52 1
55 21 53 1
56 22 54 1
@<TRIPOS>MOLECULE
FDBD00259
47 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.1548 2.6341 0.6608 O.2 1 UNK -0.2700
2 N -3.9567 -1.1170 0.5054 N.4 1 UNK 0.2366
3 N1 -0.6589 0.3835 0.3465 N.am 1 UNK -0.2885
4 C -2.8278 0.8493 -0.7712 C.3 1 UNK -0.0078
5 C1 -2.0902 0.5455 0.5481 C.3 1 UNK 0.0693
6 C2 -2.7218 -0.6970 1.2080 C.3 1 UNK -0.0126
7 C3 -2.8671 -0.4253 -1.6329 C.3 1 UNK -0.0076
8 C4 -4.2818 1.1903 -0.4036 C.3 1 UNK -0.0076
9 C5 -3.5930 -1.5412 -0.8642 C.3 1 UNK -0.0315
10 C6 -4.8806 0.0355 0.4175 C.3 1 UNK -0.0315
11 C7 1.1924 -1.2321 0.4505 C.3 1 UNK 0.0009
12 C8 -0.1918 -0.9226 -0.1102 C.3 1 UNK 0.0223
13 C9 2.1281 -0.0960 0.1124 C.ar 1 UNK -0.0275
14 C10 1.7032 -2.5856 -0.0538 C.3 1 UNK -0.0444
15 C11 0.1983 1.4862 0.4002 C.2 1 UNK 0.2473
16 C12 1.6360 1.2207 0.1190 C.ar 1 UNK 0.0407
17 C13 3.1477 -2.7897 0.3890 C.3 1 UNK -0.0485
18 C14 3.4915 -0.3289 -0.1491 C.ar 1 UNK -0.0431
19 C15 4.0553 -1.7263 -0.2265 C.3 1 UNK -0.0274
20 C16 2.4944 2.2962 -0.1325 C.ar 1 UNK -0.0493
21 C17 4.3362 0.7586 -0.4138 C.ar 1 UNK -0.0583
22 C18 3.8415 2.0618 -0.3994 C.ar 1 UNK -0.0608
23 H -4.4054 -1.8819 1.0094 H 1 UNK 0.2034
24 H1 -2.3415 1.6427 -1.2993 H 1 UNK 0.0324
25 H2 -2.2018 1.3819 1.2061 H 1 UNK 0.0556
26 H3 -2.0163 -1.5010 1.1816 H 1 UNK 0.0833
27 H4 -2.9779 -0.4476 2.2165 H 1 UNK 0.0833
28 H5 -1.8678 -0.7368 -1.8547 H 1 UNK 0.0320
29 H6 -3.3885 -0.2232 -2.5452 H 1 UNK 0.0320
30 H7 -4.8539 1.3281 -1.2973 H 1 UNK 0.0320
31 H8 -4.3047 2.0911 0.1734 H 1 UNK 0.0320
32 H9 -4.4849 -1.8033 -1.3941 H 1 UNK 0.0814
33 H10 -2.9309 -2.3784 -0.7886 H 1 UNK 0.0814
34 H11 -5.0904 0.3867 1.4062 H 1 UNK 0.0814
35 H12 -5.7731 -0.2921 -0.0734 H 1 UNK 0.0814
36 H13 1.1398 -1.3152 1.5160 H 1 UNK 0.0364
37 H14 -0.1451 -0.9238 -1.1792 H 1 UNK 0.0471
38 H15 -0.8754 -1.6700 0.2348 H 1 UNK 0.0471
39 H16 1.6525 -2.6087 -1.1223 H 1 UNK 0.0272
40 H17 1.0952 -3.3666 0.3528 H 1 UNK 0.0272
41 H18 3.4780 -3.7579 0.0754 H 1 UNK 0.0269
42 H19 3.1960 -2.7088 1.4548 H 1 UNK 0.0269
43 H20 4.2119 -1.9708 -1.2564 H 1 UNK 0.0313
44 H21 4.9652 -1.7279 0.3365 H 1 UNK 0.0313
45 H22 2.1304 3.2618 -0.1204 H 1 UNK 0.0625
46 H23 5.3334 0.5926 -0.6212 H 1 UNK 0.0620
47 H24 4.4747 2.8549 -0.5869 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 15 2
2 2 6 1
3 2 9 1
4 2 10 1
5 3 5 1
6 3 12 1
7 3 15 am
8 4 5 1
9 4 7 1
10 4 8 1
11 5 6 1
12 7 9 1
13 8 10 1
14 11 12 1
15 11 13 1
16 11 14 1
17 13 16 ar
18 13 18 ar
19 14 17 1
20 15 16 1
21 16 20 ar
22 17 19 1
23 18 19 1
24 18 21 ar
25 20 22 ar
26 21 22 ar
27 2 23 1
28 4 24 1
29 5 25 1
30 6 26 1
31 6 27 1
32 7 28 1
33 7 29 1
34 8 30 1
35 8 31 1
36 9 32 1
37 9 33 1
38 10 34 1
39 10 35 1
40 11 36 1
41 12 37 1
42 12 38 1
43 14 39 1
44 14 40 1
45 17 41 1
46 17 42 1
47 19 43 1
48 19 44 1
49 20 45 1
50 21 46 1
51 22 47 1
@<TRIPOS>MOLECULE
FDBD00260
51 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.5103 -0.1339 0.2279 O.2 1 UNK -0.2974
2 O1 6.1355 -0.3409 -0.4366 O.2 1 UNK -0.2927
3 C -2.2403 -0.1907 0.3050 C.3 1 UNK -0.0192
4 C1 -1.2843 0.9325 -0.1412 C.3 1 UNK -0.0284
5 C2 -0.0685 1.0921 0.7778 C.3 1 UNK -0.0156
6 C3 0.7242 -0.2481 0.9648 C.3 1 UNK -0.0251
7 C4 -3.3441 -0.0264 -0.7638 C.3 1 UNK 0.0229
8 C5 -1.4664 -1.5089 0.2239 C.3 1 UNK -0.0464
9 C6 -2.2199 2.1260 -0.3369 C.3 1 UNK -0.0485
10 C7 -0.2087 -1.4884 1.1056 C.3 1 UNK -0.0484
11 C8 1.9522 -0.4415 -0.0202 C.3 1 UNK -0.0032
12 C9 -3.5002 1.5001 -0.9175 C.3 1 UNK -0.0427
13 C10 -2.8159 0.0005 1.7325 C.3 1 UNK -0.0586
14 C11 0.8074 2.2322 0.3401 C.2 1 UNK -0.0801
15 C12 2.7907 0.8422 -0.0857 C.2 1 UNK -0.0382
16 C13 2.8595 -1.5872 0.5257 C.3 1 UNK -0.0363
17 C14 -4.6371 -0.7019 -0.4263 C.2 1 UNK 0.1339
18 C15 1.5124 -0.7998 -1.4558 C.3 1 UNK -0.0553
19 C16 2.0883 2.1094 -0.0216 C.2 1 UNK -0.0616
20 C17 4.1947 -1.7157 -0.1976 C.3 1 UNK 0.0107
21 C18 4.1301 0.8545 -0.1983 C.2 1 UNK -0.0155
22 C19 4.9177 -0.3973 -0.2727 C.2 1 UNK 0.1564
23 C20 -4.8170 -2.1089 -0.9289 C.3 1 UNK -0.0058
24 H -0.7581 0.7457 -1.0540 H 1 UNK 0.0312
25 H1 -0.4397 1.3440 1.7492 H 1 UNK 0.0349
26 H2 1.2067 -0.1556 1.9154 H 1 UNK 0.0315
27 H3 -3.0644 -0.5093 -1.6767 H 1 UNK 0.0383
28 H4 -1.1745 -1.6770 -0.7917 H 1 UNK 0.0271
29 H5 -2.1057 -2.2916 0.5754 H 1 UNK 0.0271
30 H6 -1.7977 2.8328 -1.0204 H 1 UNK 0.0268
31 H7 -2.3981 2.6642 0.5705 H 1 UNK 0.0268
32 H8 -0.5270 -1.5406 2.1258 H 1 UNK 0.0269
33 H9 0.3784 -2.3207 0.7776 H 1 UNK 0.0269
34 H10 -4.3577 1.8412 -0.3760 H 1 UNK 0.0272
35 H11 -3.6376 1.7757 -1.9422 H 1 UNK 0.0272
36 H12 -3.3546 0.9238 1.7791 H 1 UNK 0.0235
37 H13 -2.0141 0.0192 2.4408 H 1 UNK 0.0235
38 H14 -3.4760 -0.8096 1.9624 H 1 UNK 0.0235
39 H15 0.3907 3.1761 0.3172 H 1 UNK 0.0575
40 H16 2.3313 -2.5123 0.4247 H 1 UNK 0.0278
41 H17 3.0804 -1.3492 1.5453 H 1 UNK 0.0278
42 H18 0.8887 -0.0212 -1.8426 H 1 UNK 0.0238
43 H19 0.9669 -1.7202 -1.4425 H 1 UNK 0.0238
44 H20 2.3767 -0.9064 -2.0775 H 1 UNK 0.0238
45 H21 2.6076 2.9660 -0.2696 H 1 UNK 0.0617
46 H22 4.0178 -2.0710 -1.1913 H 1 UNK 0.0345
47 H23 4.8066 -2.4003 0.3518 H 1 UNK 0.0345
48 H24 4.6228 1.7606 -0.2339 H 1 UNK 0.0655
49 H25 -5.7742 -2.4770 -0.6238 H 1 UNK 0.0306
50 H26 -4.0488 -2.7335 -0.5232 H 1 UNK 0.0306
51 H27 -4.7558 -2.1166 -1.9971 H 1 UNK 0.0306
@<TRIPOS>BOND
1 1 17 2
2 2 22 2
3 3 4 1
4 3 7 1
5 3 8 1
6 3 13 1
7 4 5 1
8 4 9 1
9 5 6 1
10 5 14 1
11 6 10 1
12 6 11 1
13 7 12 1
14 7 17 1
15 8 10 1
16 9 12 1
17 11 15 1
18 11 16 1
19 11 18 1
20 14 19 2
21 15 19 1
22 15 21 2
23 16 20 1
24 17 23 1
25 20 22 1
26 21 22 1
27 4 24 1
28 5 25 1
29 6 26 1
30 7 27 1
31 8 28 1
32 8 29 1
33 9 30 1
34 9 31 1
35 10 32 1
36 10 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 13 38 1
42 14 39 1
43 16 40 1
44 16 41 1
45 18 42 1
46 18 43 1
47 18 44 1
48 19 45 1
49 20 46 1
50 20 47 1
51 21 48 1
52 23 49 1
53 23 50 1
54 23 51 1
@<TRIPOS>MOLECULE
FDBD00261
31 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.7219 -0.1308 0.5860 O.3 1 UNK -0.4859
2 N -3.9941 -0.5398 -1.0632 N.4 1 UNK 0.2230
3 C -3.0664 -0.3320 0.0475 C.3 1 UNK 0.0076
4 C1 -1.6363 -0.2880 -0.4921 C.3 1 UNK 0.1316
5 C2 0.6051 -0.0319 0.2602 C.ar 1 UNK 0.1266
6 C3 1.3845 -1.1821 0.1777 C.ar 1 UNK -0.0085
7 C4 1.1652 1.2184 0.0147 C.ar 1 UNK -0.0085
8 C5 -3.4287 0.9476 0.8017 C.3 1 UNK -0.0185
9 C6 2.7358 -1.0810 -0.1532 C.ar 1 UNK -0.0554
10 C7 2.5164 1.3194 -0.3166 C.ar 1 UNK -0.0554
11 C8 3.3018 0.1697 -0.4005 C.ar 1 UNK -0.0610
12 C9 0.7973 -2.5303 0.4380 C.3 1 UNK -0.0362
13 C10 0.3413 2.4609 0.0999 C.3 1 UNK -0.0362
14 H -3.7441 -1.3951 -1.5595 H 1 UNK 0.1998
15 H1 -3.9411 0.2526 -1.7033 H 1 UNK 0.1998
16 H2 -4.9444 -0.6218 -0.7017 H 1 UNK 0.1998
17 H3 -3.1378 -1.1431 0.7417 H 1 UNK 0.0881
18 H4 -1.4230 -1.2001 -1.0093 H 1 UNK 0.0754
19 H5 -1.5366 0.5381 -1.1647 H 1 UNK 0.0754
20 H6 -3.3679 1.7832 0.1362 H 1 UNK 0.0285
21 H7 -2.7465 1.0881 1.6140 H 1 UNK 0.0285
22 H8 -4.4253 0.8670 1.1828 H 1 UNK 0.0285
23 H9 3.3169 -1.9316 -0.2151 H 1 UNK 0.0621
24 H10 2.9350 2.2448 -0.4996 H 1 UNK 0.0621
25 H11 4.3015 0.2444 -0.6455 H 1 UNK 0.0618
26 H12 -0.2408 -2.4273 0.6761 H 1 UNK 0.0279
27 H13 1.3077 -2.9892 1.2589 H 1 UNK 0.0279
28 H14 0.9043 -3.1404 -0.4345 H 1 UNK 0.0279
29 H15 -0.6639 2.2050 0.3626 H 1 UNK 0.0279
30 H16 0.3468 2.9582 -0.8475 H 1 UNK 0.0279
31 H17 0.7506 3.1098 0.8457 H 1 UNK 0.0279
@<TRIPOS>BOND
1 1 4 1
2 1 5 1
3 2 3 1
4 3 4 1
5 3 8 1
6 5 6 ar
7 5 7 ar
8 6 9 ar
9 6 12 1
10 7 10 ar
11 7 13 1
12 9 11 ar
13 10 11 ar
14 2 14 1
15 2 15 1
16 2 16 1
17 3 17 1
18 4 18 1
19 4 19 1
20 8 20 1
21 8 21 1
22 8 22 1
23 9 23 1
24 10 24 1
25 11 25 1
26 12 26 1
27 12 27 1
28 12 28 1
29 13 29 1
30 13 30 1
31 13 31 1
@<TRIPOS>MOLECULE
FDBD00262
37 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.0997 -1.5364 0.6984 O.2 1 UNK -0.2695
2 O1 3.7534 2.5339 -0.9718 O.2 1 UNK -0.2695
3 O2 -3.9489 -1.9124 -1.6378 O.2 1 UNK -0.2695
4 O3 -5.0150 1.5087 1.2481 O.2 1 UNK -0.2695
5 N 1.8610 -0.1733 0.2942 N.4 1 UNK 0.2540
6 N1 -1.8737 0.1609 0.3389 N.4 1 UNK 0.2522
7 N2 4.4278 0.5122 -0.1051 N.am 1 UNK -0.2476
8 N3 -4.4836 -0.2243 -0.1688 N.am 1 UNK -0.2476
9 C 0.4784 -0.6506 0.2456 C.3 1 UNK 0.0182
10 C1 -0.4648 0.5527 0.3950 C.3 1 UNK 0.0129
11 C2 2.7874 -1.2931 0.1250 C.3 1 UNK 0.0473
12 C3 2.0846 0.8313 -0.7459 C.3 1 UNK 0.0473
13 C4 0.2865 -1.7004 1.3400 C.3 1 UNK -0.0166
14 C5 -2.1740 -0.4583 -0.9524 C.3 1 UNK 0.0471
15 C6 -2.7304 1.3275 0.5531 C.3 1 UNK 0.0471
16 C7 4.2038 -0.7971 0.2916 C.2 1 UNK 0.2645
17 C8 3.4800 1.3910 -0.6060 C.2 1 UNK 0.2645
18 C9 -3.5996 -0.9558 -0.9466 C.2 1 UNK 0.2645
19 C10 -4.1727 0.8833 0.6045 C.2 1 UNK 0.2645
20 H 2.0291 0.2554 1.2044 H 1 UNK 0.2049
21 H1 -2.0558 -0.5186 1.0775 H 1 UNK 0.2046
22 H2 5.3487 0.8505 -0.0232 H 1 UNK 0.1578
23 H3 -5.4227 -0.5199 -0.1653 H 1 UNK 0.1578
24 H4 0.2516 -1.1178 -0.6899 H 1 UNK 0.0902
25 H5 -0.2755 1.0241 1.3367 H 1 UNK 0.0871
26 H6 -0.2768 1.2206 -0.4196 H 1 UNK 0.0871
27 H7 2.6677 -1.7117 -0.8524 H 1 UNK 0.0913
28 H8 2.5812 -2.0436 0.8593 H 1 UNK 0.0913
29 H9 1.3703 1.6209 -0.6399 H 1 UNK 0.0913
30 H10 1.9738 0.3805 -1.7100 H 1 UNK 0.0913
31 H11 0.5056 -1.2662 2.2931 H 1 UNK 0.0286
32 H12 0.9458 -2.5244 1.1634 H 1 UNK 0.0286
33 H13 -0.7263 -2.0454 1.3296 H 1 UNK 0.0286
34 H14 -1.5091 -1.2801 -1.1182 H 1 UNK 0.0913
35 H15 -2.0485 0.2620 -1.7336 H 1 UNK 0.0913
36 H16 -2.5982 2.0208 -0.2511 H 1 UNK 0.0913
37 H17 -2.4676 1.8012 1.4758 H 1 UNK 0.0913
@<TRIPOS>BOND
1 1 16 2
2 2 17 2
3 3 18 2
4 4 19 2
5 5 9 1
6 5 11 1
7 5 12 1
8 6 10 1
9 6 14 1
10 6 15 1
11 7 16 am
12 7 17 am
13 8 18 am
14 8 19 am
15 9 10 1
16 9 13 1
17 11 16 1
18 12 17 1
19 14 18 1
20 15 19 1
21 5 20 1
22 6 21 1
23 7 22 1
24 8 23 1
25 9 24 1
26 10 25 1
27 10 26 1
28 11 27 1
29 11 28 1
30 12 29 1
31 12 30 1
32 13 31 1
33 13 32 1
34 13 33 1
35 14 34 1
36 14 35 1
37 15 36 1
38 15 37 1
@<TRIPOS>MOLECULE
FDBD00263
54 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -2.9012 -2.3251 1.3735 Cl 1 UNK -0.0832
2 O 3.2092 1.1360 -0.2764 O.3 1 UNK -0.3687
3 O1 1.9542 -1.3638 0.8823 O.3 1 UNK -0.4616
4 O2 -3.8016 1.1916 1.1105 O.3 1 UNK -0.4646
5 O3 0.4980 -1.3126 2.6812 O.2 1 UNK -0.2452
6 O4 -3.8266 1.6957 -1.1488 O.2 1 UNK -0.2452
7 N 0.3522 2.4185 -0.0052 N.pl3 1 UNK -0.3187
8 N1 6.7751 0.9953 -1.1802 N.4 1 UNK 0.2202
9 C -1.1864 0.1049 0.5493 C.3 1 UNK 0.0521
10 C1 0.3030 0.2284 0.8910 C.2 1 UNK 0.0677
11 C2 -1.7901 1.4139 0.0306 C.2 1 UNK 0.0652
12 C3 0.9993 1.3492 0.5938 C.2 1 UNK 0.0448
13 C4 -1.0107 2.4836 -0.2460 C.2 1 UNK 0.0157
14 C5 -1.3910 -0.9886 -0.4597 C.ar 1 UNK -0.0168
15 C6 2.4674 1.5578 0.8507 C.3 1 UNK 0.0863
16 C7 0.9096 -0.9028 1.6115 C.2 1 UNK 0.3376
17 C8 -1.4940 3.7940 -0.8061 C.3 1 UNK -0.0260
18 C9 -3.2555 1.4569 -0.1008 C.2 1 UNK 0.3373
19 C10 -2.1521 -2.1207 -0.1679 C.ar 1 UNK 0.0450
20 C11 -0.7979 -0.8515 -1.7146 C.ar 1 UNK -0.0563
21 C12 -2.3199 -3.1154 -1.1314 C.ar 1 UNK -0.0431
22 C13 -0.9657 -1.8463 -2.6780 C.ar 1 UNK -0.0614
23 C14 -1.7266 -2.9782 -2.3863 C.ar 1 UNK -0.0604
24 C15 4.6091 1.3126 -0.0850 C.3 1 UNK 0.0878
25 C16 2.6521 -2.4738 1.4563 C.3 1 UNK 0.0900
26 C17 5.3379 0.8180 -1.3242 C.3 1 UNK -0.0114
27 C18 -5.2324 1.1965 1.1453 C.3 1 UNK 0.0820
28 C19 3.7844 -2.8743 0.5348 C.3 1 UNK -0.0306
29 H 0.9012 3.1882 -0.2797 H 1 UNK 0.1516
30 H1 7.2451 0.6581 -2.0203 H 1 UNK 0.1995
31 H2 7.1035 0.4672 -0.3717 H 1 UNK 0.1995
32 H3 6.9840 1.9848 -1.0477 H 1 UNK 0.1995
33 H4 -1.6962 -0.1342 1.4592 H 1 UNK 0.0452
34 H5 2.6535 2.5958 1.0317 H 1 UNK 0.0623
35 H6 2.7638 0.9870 1.7059 H 1 UNK 0.0623
36 H7 -0.6641 4.4589 -0.9249 H 1 UNK 0.0290
37 H8 -2.2055 4.2280 -0.1351 H 1 UNK 0.0290
38 H9 -1.9560 3.6269 -1.7566 H 1 UNK 0.0290
39 H10 -0.2348 -0.0140 -1.9304 H 1 UNK 0.0621
40 H11 -2.8831 -3.9529 -0.9157 H 1 UNK 0.0632
41 H12 -0.5269 -1.7447 -3.6065 H 1 UNK 0.0618
42 H13 -1.8507 -3.7142 -3.0989 H 1 UNK 0.0618
43 H14 4.9291 0.7521 0.7684 H 1 UNK 0.0613
44 H15 4.8268 2.3477 0.0766 H 1 UNK 0.0613
45 H16 1.9793 -3.2971 1.5767 H 1 UNK 0.0695
46 H17 3.0448 -2.1983 2.4127 H 1 UNK 0.0695
47 H18 5.1245 -0.2209 -1.4661 H 1 UNK 0.0836
48 H19 5.0042 1.3840 -2.1687 H 1 UNK 0.0836
49 H20 -5.5658 0.9780 2.1383 H 1 UNK 0.0661
50 H21 -5.6081 0.4549 0.4717 H 1 UNK 0.0661
51 H22 -5.5930 2.1603 0.8520 H 1 UNK 0.0661
52 H23 3.3871 -3.1489 -0.4200 H 1 UNK 0.0262
53 H24 4.3092 -3.7065 0.9554 H 1 UNK 0.0262
54 H25 4.4572 -2.0506 0.4177 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 19 1
2 2 15 1
3 2 24 1
4 3 16 1
5 3 25 1
6 4 18 1
7 4 27 1
8 5 16 2
9 6 18 2
10 7 12 1
11 7 13 1
12 8 26 1
13 9 10 1
14 9 11 1
15 9 14 1
16 10 12 2
17 10 16 1
18 11 13 2
19 11 18 1
20 12 15 1
21 13 17 1
22 14 19 ar
23 14 20 ar
24 19 21 ar
25 20 22 ar
26 21 23 ar
27 22 23 ar
28 24 26 1
29 25 28 1
30 7 29 1
31 8 30 1
32 8 31 1
33 8 32 1
34 9 33 1
35 15 34 1
36 15 35 1
37 17 36 1
38 17 37 1
39 17 38 1
40 20 39 1
41 21 40 1
42 22 41 1
43 23 42 1
44 24 43 1
45 24 44 1
46 25 45 1
47 25 46 1
48 26 47 1
49 26 48 1
50 27 49 1
51 27 50 1
52 27 51 1
53 28 52 1
54 28 53 1
55 28 54 1
@<TRIPOS>MOLECULE
FDBD00264
53 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.7616 0.1546 1.6429 O.3 1 UNK -0.3730
2 O1 0.7244 -0.0298 0.8090 O.3 1 UNK -0.4500
3 O2 -0.4095 -0.3332 2.7923 O.2 1 UNK -0.2472
4 N 3.5081 -1.2682 -0.1868 N.pl3 1 UNK -0.2243
5 N1 3.5269 1.0904 0.2815 N.2 1 UNK -0.0841
6 C -1.8553 -1.0465 -0.1961 C.3 1 UNK 0.0026
7 C1 -3.1617 -0.8904 -0.9860 C.3 1 UNK -0.0467
8 C2 -1.8453 -2.3654 0.5885 C.3 1 UNK -0.0467
9 C3 -1.6471 0.1409 0.7422 C.3 1 UNK 0.1902
10 C4 -3.4192 -2.0918 -1.8927 C.3 1 UNK -0.0527
11 C5 -2.1047 -3.5643 -0.3210 C.3 1 UNK -0.0527
12 C6 -3.3997 -3.4016 -1.1109 C.3 1 UNK -0.0530
13 C7 -1.5951 1.5208 0.0926 C.ar 1 UNK -0.0051
14 C8 -0.3958 -0.1069 1.5884 C.2 1 UNK 0.3446
15 C9 -2.1295 2.5940 0.7719 C.ar 1 UNK -0.0553
16 C10 -1.0157 1.6465 -1.1513 C.ar 1 UNK -0.0553
17 C11 1.9660 -0.2359 1.4897 C.3 1 UNK 0.1941
18 C12 -2.0823 3.8551 0.1778 C.ar 1 UNK -0.0614
19 C13 -0.9683 2.9076 -1.7453 C.ar 1 UNK -0.0614
20 C14 3.0740 -0.1109 0.4606 C.2 1 UNK 0.3205
21 C15 4.5921 -1.1909 -1.1615 C.3 1 UNK 0.0838
22 C16 5.4571 0.0208 -0.8480 C.3 1 UNK 0.0252
23 C17 -1.5016 4.0120 -1.0808 C.ar 1 UNK -0.0617
24 C18 4.5793 1.2580 -0.7270 C.3 1 UNK 0.1353
25 C19 2.8646 -2.5647 -0.0302 C.3 1 UNK 0.0694
26 H -3.5788 0.3097 1.1438 H 1 UNK 0.2113
27 H1 -1.0450 -1.0689 -0.8946 H 1 UNK 0.0337
28 H2 -3.0997 -0.0082 -1.5883 H 1 UNK 0.0269
29 H3 -3.9686 -0.8207 -0.2867 H 1 UNK 0.0269
30 H4 -2.6068 -2.3283 1.3393 H 1 UNK 0.0269
31 H5 -0.8779 -2.4841 1.0299 H 1 UNK 0.0269
32 H6 -2.6607 -2.1264 -2.6466 H 1 UNK 0.0265
33 H7 -4.3890 -1.9783 -2.3302 H 1 UNK 0.0265
34 H8 -2.1732 -4.4472 0.2796 H 1 UNK 0.0265
35 H9 -1.2954 -3.6369 -1.0172 H 1 UNK 0.0265
36 H10 -3.4927 -4.2172 -1.7972 H 1 UNK 0.0265
37 H11 -4.2153 -3.3904 -0.4183 H 1 UNK 0.0265
38 H12 -2.5566 2.4671 1.7027 H 1 UNK 0.0621
39 H13 -0.6241 0.8229 -1.6344 H 1 UNK 0.0621
40 H14 1.9842 -1.2109 1.9301 H 1 UNK 0.0826
41 H15 2.0928 0.4845 2.2707 H 1 UNK 0.0826
42 H16 -2.4770 4.6721 0.6694 H 1 UNK 0.0618
43 H17 -0.5387 3.0236 -2.6764 H 1 UNK 0.0618
44 H18 4.1831 -1.0944 -2.1455 H 1 UNK 0.0727
45 H19 5.1853 -2.0800 -1.1125 H 1 UNK 0.0727
46 H20 6.1677 0.1641 -1.6350 H 1 UNK 0.0341
47 H21 5.9727 -0.1404 0.0756 H 1 UNK 0.0341
48 H22 -1.4666 4.9451 -1.5203 H 1 UNK 0.0618
49 H23 5.1923 2.0905 -0.4512 H 1 UNK 0.0792
50 H24 4.1067 1.4210 -1.6730 H 1 UNK 0.0792
51 H25 2.0924 -2.4929 0.7070 H 1 UNK 0.0689
52 H26 3.5895 -3.2873 0.2818 H 1 UNK 0.0689
53 H27 2.4390 -2.8668 -0.9643 H 1 UNK 0.0689
@<TRIPOS>BOND
1 1 9 1
2 2 14 1
3 2 17 1
4 3 14 2
5 4 20 1
6 4 21 1
7 4 25 1
8 5 20 2
9 5 24 1
10 6 7 1
11 6 8 1
12 6 9 1
13 7 10 1
14 8 11 1
15 9 13 1
16 9 14 1
17 10 12 1
18 11 12 1
19 13 15 ar
20 13 16 ar
21 15 18 ar
22 16 19 ar
23 17 20 1
24 18 23 ar
25 19 23 ar
26 21 22 1
27 22 24 1
28 1 26 1
29 6 27 1
30 7 28 1
31 7 29 1
32 8 30 1
33 8 31 1
34 10 32 1
35 10 33 1
36 11 34 1
37 11 35 1
38 12 36 1
39 12 37 1
40 15 38 1
41 16 39 1
42 17 40 1
43 17 41 1
44 18 42 1
45 19 43 1
46 21 44 1
47 21 45 1
48 22 46 1
49 22 47 1
50 23 48 1
51 24 49 1
52 24 50 1
53 25 51 1
54 25 52 1
55 25 53 1
@<TRIPOS>MOLECULE
FDBD00265
30 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 0.0042 0.7200 0.0001 N.ar 1 UNK -0.2367
2 N1 -0.9418 -1.8805 -0.0005 N.ar 1 UNK -0.2091
3 N2 -3.1227 -1.1027 -0.0001 N.ar 1 UNK -0.1932
4 N3 -3.5935 1.2486 0.0000 N.ar 1 UNK -0.1978
5 N4 1.2882 -2.6905 -0.0001 N.pl3 1 UNK -0.3414
6 N5 -1.8087 2.7967 0.0001 N.pl3 1 UNK -0.3413
7 N6 -5.3343 -0.3172 0.0005 N.pl3 1 UNK -0.3274
8 C 0.8460 -0.3251 0.0001 C.ar 1 UNK 0.1113
9 C1 -1.3149 0.4480 -0.0001 C.ar 1 UNK 0.1482
10 C2 2.2472 0.0233 0.0004 C.ar 1 UNK 0.0037
11 C3 -1.8066 -0.8589 -0.0003 C.ar 1 UNK 0.1868
12 C4 0.3778 -1.6103 -0.0001 C.ar 1 UNK 0.1448
13 C5 -2.2638 1.4525 -0.0001 C.ar 1 UNK 0.1491
14 C6 2.9265 0.1923 -1.2077 C.ar 1 UNK -0.0525
15 C7 2.9273 0.1917 1.2082 C.ar 1 UNK -0.0525
16 C8 -3.9500 -0.0407 0.0001 C.ar 1 UNK 0.2163
17 C9 4.2803 0.5285 -1.2081 C.ar 1 UNK -0.0611
18 C10 4.2811 0.5278 1.2078 C.ar 1 UNK -0.0611
19 C11 4.9576 0.6962 -0.0003 C.ar 1 UNK -0.0617
20 H 0.9535 -3.6164 -0.0002 H 1 UNK 0.1438
21 H1 2.2574 -2.5174 0.0000 H 1 UNK 0.1438
22 H2 -2.4584 3.5364 0.0001 H 1 UNK 0.1438
23 H3 -0.8433 2.9895 0.0002 H 1 UNK 0.1438
24 H4 -5.6500 -1.2497 0.0006 H 1 UNK 0.1452
25 H5 -5.9840 0.4225 0.0007 H 1 UNK 0.1452
26 H6 2.4262 0.0683 -2.1018 H 1 UNK 0.0624
27 H7 2.4276 0.0673 2.1025 H 1 UNK 0.0624
28 H8 4.7808 0.6532 -2.1020 H 1 UNK 0.0618
29 H9 4.7822 0.6519 2.1014 H 1 UNK 0.0618
30 H10 5.9592 0.9449 -0.0006 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 8 ar
2 1 9 ar
3 2 11 ar
4 2 12 ar
5 3 11 ar
6 3 16 ar
7 4 13 ar
8 4 16 ar
9 5 12 1
10 6 13 1
11 7 16 1
12 8 10 1
13 8 12 ar
14 9 11 ar
15 9 13 ar
16 10 14 ar
17 10 15 ar
18 14 17 ar
19 15 18 ar
20 17 19 ar
21 18 19 ar
22 5 20 1
23 5 21 1
24 6 22 1
25 6 23 1
26 7 24 1
27 7 25 1
28 14 26 1
29 15 27 1
30 17 28 1
31 18 29 1
32 19 30 1
@<TRIPOS>MOLECULE
FDBD00266
87 91 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 F 4.3431 7.8917 0.8056 F 1 UNK -0.1620
2 F1 5.6528 7.5954 2.5722 F 1 UNK -0.1620
3 F2 6.5177 7.5442 0.5300 F 1 UNK -0.1620
4 O 7.0565 0.7627 0.2977 O.3 1 UNK -0.3432
5 O1 5.6320 1.3130 -1.4852 O.3 1 UNK -0.3457
6 O2 5.6366 -3.2379 -0.1330 O.3 1 UNK -0.3805
7 O3 3.3168 4.1384 -2.0192 O.3 1 UNK -0.3874
8 O4 9.1855 0.1254 -1.2322 O.3 1 UNK -0.5057
9 O5 9.4991 -4.3344 2.0890 O.3 1 UNK -0.5057
10 O6 4.5932 -3.7758 2.9649 O.2 1 UNK -0.2907
11 O7 2.9206 -2.9424 0.1166 O.3 1 UNK -0.4568
12 O8 11.6678 -0.1826 -1.6929 O.2 1 UNK -0.2864
13 O9 11.9907 -4.4632 1.4843 O.2 1 UNK -0.2865
14 O10 5.0265 5.0871 2.2089 O.2 1 UNK -0.2660
15 O11 14.1481 -0.3158 -2.3025 O.3 1 UNK -0.4944
16 O12 2.7634 -5.0882 0.8090 O.2 1 UNK -0.2508
17 N 5.1324 5.2245 -0.0487 N.am 1 UNK -0.3024
18 C 6.8291 -0.6399 0.1119 C.3 1 UNK 0.0934
19 C1 5.6915 -2.6473 1.1696 C.3 1 UNK 0.1337
20 C2 5.7040 -1.1128 1.0569 C.3 1 UNK 0.0141
21 C3 6.9974 -3.0728 1.8665 C.3 1 UNK 0.0124
22 C4 8.1389 -1.4148 0.2938 C.ar 1 UNK 0.0302
23 C5 8.2192 -2.5429 1.1172 C.ar 1 UNK 0.0070
24 C6 5.8993 1.5111 -0.0897 C.3 1 UNK 0.1621
25 C7 4.8915 3.8020 -0.2078 C.3 1 UNK 0.0563
26 C8 6.1469 3.0052 0.1950 C.3 1 UNK 0.0194
27 C9 4.5497 3.4980 -1.6787 C.3 1 UNK 0.0995
28 C10 4.4169 1.9721 -1.8654 C.3 1 UNK 0.0864
29 C11 4.4906 -3.0790 1.9684 C.2 1 UNK 0.2020
30 C12 9.2776 -0.9789 -0.3906 C.ar 1 UNK 0.1345
31 C13 9.4350 -3.2142 1.2667 C.ar 1 UNK 0.1322
32 C14 10.5004 -1.6439 -0.2370 C.ar 1 UNK 0.0784
33 C15 10.5785 -2.7656 0.5961 C.ar 1 UNK 0.0782
34 C16 4.1186 1.6570 -3.3431 C.3 1 UNK -0.0361
35 C17 3.1388 -2.6155 1.4977 C.3 1 UNK 0.1530
36 C18 11.7368 -1.1595 -0.9649 C.2 1 UNK 0.2016
37 C19 11.9002 -3.4829 0.7629 C.2 1 UNK 0.1982
38 C20 13.0606 -1.8739 -0.7992 C.ar 1 UNK 0.0748
39 C21 13.1305 -2.9933 0.0360 C.ar 1 UNK 0.0367
40 C22 5.1769 5.7468 1.1927 C.2 1 UNK 0.3176
41 C23 14.2112 -1.4334 -1.4662 C.ar 1 UNK 0.1316
42 C24 14.3403 -3.6713 0.2075 C.ar 1 UNK -0.0500
43 C25 5.4294 7.2261 1.2816 C.3 1 UNK 0.4694
44 C26 15.4184 -2.1181 -1.2893 C.ar 1 UNK -0.0192
45 C27 15.4887 -3.2351 -0.4551 C.ar 1 UNK -0.0576
46 C28 2.7544 -4.2549 -0.0847 C.2 1 UNK 0.3075
47 C29 2.5518 -4.6375 -1.5246 C.3 1 UNK 0.0449
48 C30 2.3689 -6.1581 -1.6975 C.3 1 UNK -0.0432
49 C31 15.3816 0.0513 -2.9334 C.3 1 UNK 0.0788
50 C32 0.9347 -6.5541 -1.2999 C.3 1 UNK -0.0554
51 C33 0.7727 -8.0806 -1.4197 C.3 1 UNK -0.0653
52 H 6.4105 -2.9594 -0.6472 H 1 UNK 0.2108
53 H1 3.4066 5.0968 -1.8999 H 1 UNK 0.2100
54 H2 8.3669 0.5697 -1.3343 H 1 UNK 0.2922
55 H3 8.7314 -4.6317 2.5364 H 1 UNK 0.2922
56 H4 5.2615 5.7999 -0.8370 H 1 UNK 0.1493
57 H5 6.4989 -0.8336 -0.8873 H 1 UNK 0.0649
58 H6 4.7617 -0.7819 0.6730 H 1 UNK 0.0326
59 H7 5.8771 -0.6997 2.0286 H 1 UNK 0.0326
60 H8 7.0439 -4.1413 1.8992 H 1 UNK 0.0347
61 H9 7.0027 -2.6655 2.8559 H 1 UNK 0.0347
62 H10 5.0514 1.1767 0.4708 H 1 UNK 0.0910
63 H11 4.0742 3.5162 0.4209 H 1 UNK 0.0526
64 H12 6.9867 3.3454 -0.3741 H 1 UNK 0.0333
65 H13 6.3499 3.1482 1.2358 H 1 UNK 0.0333
66 H14 5.3264 3.8658 -2.3161 H 1 UNK 0.0638
67 H15 3.6178 1.6215 -1.2462 H 1 UNK 0.0620
68 H16 4.9233 2.0115 -3.9528 H 1 UNK 0.0255
69 H17 3.2101 2.1412 -3.6347 H 1 UNK 0.0255
70 H18 4.0152 0.5994 -3.4684 H 1 UNK 0.0255
71 H19 2.3836 -3.0883 2.0902 H 1 UNK 0.0779
72 H20 3.0945 -1.5515 1.6014 H 1 UNK 0.0779
73 H21 14.3848 -4.4965 0.8256 H 1 UNK 0.0625
74 H22 16.2659 -1.7939 -1.7808 H 1 UNK 0.0654
75 H23 16.3830 -3.7346 -0.3292 H 1 UNK 0.0619
76 H24 3.4062 -4.3260 -2.0884 H 1 UNK 0.0377
77 H25 1.6620 -4.1558 -1.8726 H 1 UNK 0.0377
78 H26 3.0672 -6.6742 -1.0722 H 1 UNK 0.0270
79 H27 2.5402 -6.4228 -2.7200 H 1 UNK 0.0270
80 H28 15.2253 0.9132 -3.5478 H 1 UNK 0.0660
81 H29 15.7279 -0.7602 -3.5388 H 1 UNK 0.0660
82 H30 16.1125 0.2749 -2.1846 H 1 UNK 0.0660
83 H31 0.2373 -6.0691 -1.9505 H 1 UNK 0.0263
84 H32 0.7483 -6.2535 -0.2901 H 1 UNK 0.0263
85 H33 0.9592 -8.3809 -2.4296 H 1 UNK 0.0230
86 H34 -0.2237 -8.3563 -1.1438 H 1 UNK 0.0230
87 H35 1.4701 -8.5654 -0.7689 H 1 UNK 0.0230
@<TRIPOS>BOND
1 43 1 1
2 43 2 1
3 43 3 1
4 24 4 1
5 24 5 1
6 28 5 1
7 27 7 1
8 30 8 1
9 31 9 1
10 29 10 2
11 35 11 1
12 11 46 1
13 36 12 2
14 37 13 2
15 40 14 2
16 41 15 1
17 15 49 1
18 46 16 2
19 17 25 1
20 40 17 am
21 4 18 1
22 18 20 1
23 18 22 1
24 19 6 1
25 20 19 1
26 19 21 1
27 19 29 1
28 23 21 1
29 22 23 ar
30 22 30 ar
31 23 31 ar
32 26 24 1
33 25 26 1
34 25 27 1
35 27 28 1
36 28 34 1
37 29 35 1
38 30 32 ar
39 31 33 ar
40 32 33 ar
41 32 36 1
42 33 37 1
43 36 38 1
44 37 39 1
45 38 39 ar
46 38 41 ar
47 39 42 ar
48 40 43 1
49 41 44 ar
50 42 45 ar
51 44 45 ar
52 46 47 1
53 47 48 1
54 48 50 1
55 50 51 1
56 6 52 1
57 7 53 1
58 8 54 1
59 9 55 1
60 17 56 1
61 18 57 1
62 20 58 1
63 20 59 1
64 21 60 1
65 21 61 1
66 24 62 1
67 25 63 1
68 26 64 1
69 26 65 1
70 27 66 1
71 28 67 1
72 34 68 1
73 34 69 1
74 34 70 1
75 35 71 1
76 35 72 1
77 42 73 1
78 44 74 1
79 45 75 1
80 47 76 1
81 47 77 1
82 48 78 1
83 48 79 1
84 49 80 1
85 49 81 1
86 49 82 1
87 50 83 1
88 50 84 1
89 51 85 1
90 51 86 1
91 51 87 1
@<TRIPOS>MOLECULE
FDBD00267
51 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.3272 0.2523 -2.0468 O.3 1 UNK -0.3835
2 N -3.0429 -0.4353 -0.0581 N.4 1 UNK 0.2353
3 C 1.1221 1.2368 0.0992 C.3 1 UNK -0.0078
4 C1 0.7279 0.0317 -0.7524 C.3 1 UNK 0.0985
5 C2 2.6491 1.3641 0.1846 C.3 1 UNK -0.0473
6 C3 0.4970 2.5225 -0.4588 C.3 1 UNK -0.0473
7 C4 -0.8107 -0.0223 -0.9728 C.3 1 UNK 0.0208
8 C5 3.0683 2.5935 0.9875 C.3 1 UNK -0.0527
9 C6 0.9199 3.7501 0.3450 C.3 1 UNK -0.0527
10 C7 2.4382 3.8682 0.4351 C.3 1 UNK -0.0530
11 C8 -1.6231 -0.4232 0.2616 C.3 1 UNK -0.0289
12 C9 1.2644 -1.3168 -0.2644 C.ar 1 UNK -0.0157
13 C10 -3.8681 -0.8394 1.0799 C.3 1 UNK -0.0317
14 C11 -3.5409 0.8863 -0.4379 C.3 1 UNK -0.0317
15 C12 -5.2655 -0.4102 0.6577 C.3 1 UNK -0.0077
16 C13 -5.0504 0.7215 -0.3425 C.3 1 UNK -0.0077
17 C14 1.4704 -1.4939 1.0841 C.ar 1 UNK -0.0558
18 C15 1.5198 -2.2984 -1.1933 C.ar 1 UNK -0.0558
19 C16 1.9595 -2.7222 1.5288 C.ar 1 UNK -0.0614
20 C17 2.0088 -3.5268 -0.7487 C.ar 1 UNK -0.0614
21 C18 2.2287 -3.7386 0.6124 C.ar 1 UNK -0.0617
22 H 1.0196 1.0995 -2.4054 H 1 UNK 0.2106
23 H1 -3.1169 -1.0992 -0.8289 H 1 UNK 0.2033
24 H2 0.7451 1.0861 1.0892 H 1 UNK 0.0332
25 H3 3.0465 1.4444 -0.8056 H 1 UNK 0.0269
26 H4 3.0294 0.4956 0.6806 H 1 UNK 0.0269
27 H5 -0.5687 2.4342 -0.4224 H 1 UNK 0.0269
28 H6 0.8366 2.6493 -1.4655 H 1 UNK 0.0269
29 H7 -1.0111 -0.7321 -1.7480 H 1 UNK 0.0348
30 H8 -1.1141 0.9729 -1.2225 H 1 UNK 0.0348
31 H9 4.1334 2.6874 0.9475 H 1 UNK 0.0265
32 H10 2.7329 2.4646 1.9954 H 1 UNK 0.0265
33 H11 0.5186 3.6725 1.3339 H 1 UNK 0.0265
34 H12 0.5460 4.6204 -0.1527 H 1 UNK 0.0265
35 H13 2.8308 4.0541 -0.5428 H 1 UNK 0.0265
36 H14 2.6726 4.6730 1.1001 H 1 UNK 0.0265
37 H15 -1.3236 -1.3996 0.5809 H 1 UNK 0.0815
38 H16 -1.4456 0.2852 1.0436 H 1 UNK 0.0815
39 H17 -3.5644 -0.3354 1.9736 H 1 UNK 0.0814
40 H18 -3.7967 -1.8834 1.3033 H 1 UNK 0.0814
41 H19 -3.2434 1.1379 -1.4344 H 1 UNK 0.0814
42 H20 -3.1621 1.6739 0.1795 H 1 UNK 0.0814
43 H21 -5.8230 -0.0635 1.5026 H 1 UNK 0.0319
44 H22 -5.8215 -1.2196 0.2327 H 1 UNK 0.0319
45 H23 -5.4608 0.4627 -1.2962 H 1 UNK 0.0319
46 H24 -5.5332 1.6253 -0.0344 H 1 UNK 0.0319
47 H25 1.2674 -0.7342 1.7525 H 1 UNK 0.0621
48 H26 1.3532 -2.1297 -2.1977 H 1 UNK 0.0621
49 H27 2.1222 -2.8789 2.5358 H 1 UNK 0.0618
50 H28 2.2079 -4.2789 -1.4267 H 1 UNK 0.0618
51 H29 2.5906 -4.6474 0.9413 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 4 1
2 2 11 1
3 2 13 1
4 2 14 1
5 3 4 1
6 3 5 1
7 3 6 1
8 4 7 1
9 4 12 1
10 5 8 1
11 6 9 1
12 7 11 1
13 8 10 1
14 9 10 1
15 12 17 ar
16 12 18 ar
17 13 15 1
18 14 16 1
19 15 16 1
20 17 19 ar
21 18 20 ar
22 19 21 ar
23 20 21 ar
24 1 22 1
25 2 23 1
26 3 24 1
27 5 25 1
28 5 26 1
29 6 27 1
30 6 28 1
31 7 29 1
32 7 30 1
33 8 31 1
34 8 32 1
35 9 33 1
36 9 34 1
37 10 35 1
38 10 36 1
39 11 37 1
40 11 38 1
41 13 39 1
42 13 40 1
43 14 41 1
44 14 42 1
45 15 43 1
46 15 44 1
47 16 45 1
48 16 46 1
49 17 47 1
50 18 48 1
51 19 49 1
52 20 50 1
53 21 51 1
@<TRIPOS>MOLECULE
FDBD00268
26 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.2321 -1.9839 -1.4029 O.3 1 UNK -0.3819
2 O1 -2.6271 1.5025 -1.3985 O.3 1 UNK -0.5068
3 N 2.4382 0.8243 0.7285 N.4 1 UNK 0.2269
4 C 1.2976 -1.1635 -0.2287 C.3 1 UNK 0.1198
5 C1 2.3112 -0.0239 -0.4544 C.3 1 UNK -0.0030
6 C2 -0.0675 -0.6511 0.0834 C.ar 1 UNK -0.0106
7 C3 -0.7162 0.1969 -0.8143 C.ar 1 UNK -0.0144
8 C4 -0.6960 -1.0201 1.2728 C.ar 1 UNK -0.0557
9 C5 -1.9936 0.6757 -0.5226 C.ar 1 UNK 0.1172
10 C6 -1.9731 -0.5414 1.5644 C.ar 1 UNK -0.0580
11 C7 -2.6219 0.3065 0.6668 C.ar 1 UNK -0.0202
12 C8 3.4163 1.8781 0.5054 C.3 1 UNK -0.0448
13 H 2.1174 -2.3208 -1.6117 H 1 UNK 0.2105
14 H1 -2.2051 1.7506 -2.1975 H 1 UNK 0.2921
15 H2 2.7364 0.2531 1.5192 H 1 UNK 0.2012
16 H3 1.5333 1.2534 0.9220 H 1 UNK 0.2012
17 H4 1.6356 -1.7318 0.6126 H 1 UNK 0.0698
18 H5 3.2667 -0.4487 -0.6814 H 1 UNK 0.0843
19 H6 1.9602 0.5810 -1.2642 H 1 UNK 0.0843
20 H7 -0.2512 0.4701 -1.6942 H 1 UNK 0.0658
21 H8 -0.2160 -1.6473 1.9370 H 1 UNK 0.0621
22 H9 -2.4381 -0.8145 2.4443 H 1 UNK 0.0619
23 H10 -3.5669 0.6607 0.8827 H 1 UNK 0.0654
24 H11 4.3713 1.4409 0.3010 H 1 UNK 0.0777
25 H12 3.4847 2.4920 1.3791 H 1 UNK 0.0777
26 H13 3.1122 2.4764 -0.3280 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 4 1
2 2 9 1
3 3 5 1
4 3 12 1
5 4 5 1
6 4 6 1
7 6 7 ar
8 6 8 ar
9 7 9 ar
10 8 10 ar
11 9 11 ar
12 10 11 ar
13 1 13 1
14 2 14 1
15 3 15 1
16 3 16 1
17 4 17 1
18 5 18 1
19 5 19 1
20 7 20 1
21 8 21 1
22 10 22 1
23 11 23 1
24 12 24 1
25 12 25 1
26 12 26 1
@<TRIPOS>MOLECULE
FDBD00269
22 22 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.4686 -2.2751 -0.0017 S.2 1 UNK 0.1038
2 O -1.8552 -0.2462 0.0002 O.3 1 UNK -0.4118
3 O1 -1.5116 2.0132 -0.0013 O.2 1 UNK -0.1771
4 N 2.4366 -0.3141 0.0008 N.am 1 UNK -0.1068
5 N1 0.3171 0.5536 0.0002 N.am 1 UNK 0.0044
6 C 1.0653 -0.7191 0.0002 C.2 1 UNK 0.4950
7 C1 1.2663 1.5683 0.0003 C.2 1 UNK 0.2459
8 C2 2.5002 1.0586 0.0005 C.2 1 UNK 0.2340
9 C3 3.6298 -1.1399 0.0000 C.3 1 UNK 0.1407
10 C4 -1.0631 0.8675 -0.0006 C.2 1 UNK 0.6042
11 C5 -3.2690 -0.0167 0.0002 C.3 1 UNK 0.0959
12 C6 -3.9851 -1.3503 0.0011 C.3 1 UNK -0.0304
13 H 1.0476 2.5769 0.0002 H 1 UNK 0.1442
14 H1 3.3711 1.6124 0.0004 H 1 UNK 0.1435
15 H2 3.3490 -2.1724 0.0004 H 1 UNK 0.0989
16 H3 4.2108 -0.9280 0.8732 H 1 UNK 0.0989
17 H4 4.2094 -0.9283 -0.8741 H 1 UNK 0.0989
18 H5 -3.5425 0.5367 -0.8738 H 1 UNK 0.0697
19 H6 -3.5444 0.5419 0.8703 H 1 UNK 0.0697
20 H7 -3.7067 -1.9052 -0.8704 H 1 UNK 0.0262
21 H8 -5.0426 -1.1873 -0.0026 H 1 UNK 0.0262
22 H9 -3.7122 -1.9011 0.8769 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 6 2
2 2 10 1
3 2 11 1
4 3 10 2
5 4 6 1
6 4 8 1
7 4 9 1
8 5 6 1
9 5 7 1
10 5 10 am
11 7 8 2
12 11 12 1
13 7 13 1
14 8 14 1
15 9 15 1
16 9 16 1
17 9 17 1
18 11 18 1
19 11 19 1
20 12 20 1
21 12 21 1
22 12 22 1
@<TRIPOS>MOLECULE
FDBD00270
119 126 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 13.9273 -7.7392 0.0777 O.3 1 UNK -0.3480
2 C 15.0733 -6.8975 0.2667 C.3 1 UNK 0.0620
3 C1 16.3292 -7.7971 0.1895 C.3 1 UNK -0.0232
4 C2 16.9914 -7.9678 1.5727 C.3 1 UNK -0.0330
5 C3 17.4830 -6.5865 2.0785 C.3 1 UNK -0.0258
6 C4 16.3472 -5.5357 2.0133 C.3 1 UNK -0.0448
7 C5 14.9873 -6.1472 1.6176 C.3 1 UNK -0.0260
8 C6 18.1540 -8.9785 1.5019 C.3 1 UNK -0.0493
9 C7 19.2888 -8.4521 0.6035 C.3 1 UNK -0.0470
10 C8 19.8155 -7.0994 1.1286 C.3 1 UNK -0.0081
11 C9 18.6656 -6.0638 1.2184 C.3 1 UNK -0.0276
12 C10 20.9655 -6.5994 0.2105 C.3 1 UNK 0.0774
13 C11 21.2108 -5.0752 0.3550 C.3 1 UNK 0.0295
14 C12 20.7096 -4.5612 1.7207 C.3 1 UNK 0.0641
15 C13 19.1782 -4.7372 1.8344 C.3 1 UNK -0.0225
16 C14 20.6327 -6.8210 -1.2833 C.3 1 UNK -0.0226
17 C15 20.4999 -5.4394 -1.9526 C.3 1 UNK -0.0431
18 C16 20.3914 -4.4419 -0.7885 C.3 1 UNK -0.0057
19 C17 20.8386 -3.0592 -1.1725 C.2 1 UNK -0.0221
20 C18 21.7791 -2.7419 -2.0606 C.2 1 UNK 0.0252
21 C19 21.7418 -1.2818 -1.9749 C.2 1 UNK 0.3323
22 O1 20.8650 -0.7576 -1.1209 O.3 1 UNK -0.4571
23 C20 20.1865 -1.8735 -0.5169 C.3 1 UNK 0.1147
24 O2 22.4755 -0.5786 -2.6488 O.2 1 UNK -0.2456
25 C21 22.7106 -4.7544 0.1728 C.3 1 UNK -0.0540
26 O3 22.1491 -7.3480 0.5137 O.3 1 UNK -0.3876
27 C22 17.9251 -6.7252 3.5509 C.3 1 UNK -0.0590
28 C23 12.7373 -6.9750 -0.1619 C.3 1 UNK 0.1624
29 O4 12.3680 -6.2125 0.9969 O.3 1 UNK -0.3456
30 C24 11.2124 -5.4066 0.7338 C.3 1 UNK 0.0875
31 C25 9.9969 -6.3211 0.4805 C.3 1 UNK 0.1134
32 C26 10.2882 -7.2028 -0.7508 C.3 1 UNK 0.0884
33 C27 11.6094 -7.9628 -0.5270 C.3 1 UNK 0.0270
34 O5 8.8084 -5.5390 0.3030 O.3 1 UNK -0.3429
35 C28 7.6439 -6.3670 0.4033 C.3 1 UNK 0.1626
36 O6 7.5321 -7.2590 -0.7136 O.3 1 UNK -0.3456
37 O7 10.3865 -6.3906 -1.9246 O.3 1 UNK -0.3890
38 C29 6.3870 -5.4787 0.4823 C.3 1 UNK 0.0270
39 C30 5.1528 -6.3781 0.6843 C.3 1 UNK 0.0884
40 C31 5.1006 -7.4365 -0.4383 C.3 1 UNK 0.1134
41 C32 6.4515 -8.1797 -0.5144 C.3 1 UNK 0.0875
42 O8 5.2246 -7.0176 1.9625 O.3 1 UNK -0.3890
43 O9 2.4998 -7.1870 -1.4927 O.3 1 UNK -0.3456
44 C33 2.7757 -7.7328 -0.1949 C.3 1 UNK 0.1626
45 O10 4.0519 -8.3821 -0.1903 O.3 1 UNK -0.3429
46 C34 1.2698 -6.4499 -1.4800 C.3 1 UNK 0.0871
47 C35 0.0841 -7.3840 -1.1595 C.3 1 UNK 0.1070
48 C36 0.3212 -8.0547 0.2071 C.3 1 UNK 0.0881
49 C37 1.6919 -8.7566 0.1959 C.3 1 UNK 0.0270
50 O11 -1.1311 -6.6309 -1.1127 O.3 1 UNK -0.3867
51 O12 -0.7054 -9.0184 0.4568 O.3 1 UNK -0.3890
52 C38 10.9393 -4.5160 1.9602 C.3 1 UNK -0.0361
53 C39 6.4255 -9.1790 -1.6858 C.3 1 UNK -0.0361
54 C40 1.0587 -5.8051 -2.8626 C.3 1 UNK -0.0361
55 O13 21.0488 -3.1848 1.9106 O.3 1 UNK -0.3911
56 H 15.1201 -6.1458 -0.4933 H 1 UNK 0.0597
57 H1 17.0346 -7.3519 -0.4806 H 1 UNK 0.0293
58 H2 16.0282 -8.7629 -0.1590 H 1 UNK 0.0293
59 H3 16.2721 -8.3555 2.2635 H 1 UNK 0.0307
60 H4 16.6108 -4.7922 1.2904 H 1 UNK 0.0271
61 H5 16.2392 -5.1177 2.9923 H 1 UNK 0.0271
62 H6 14.6809 -6.8347 2.3781 H 1 UNK 0.0290
63 H7 14.2791 -5.3517 1.5149 H 1 UNK 0.0290
64 H8 17.7909 -9.9021 1.1019 H 1 UNK 0.0268
65 H9 18.5402 -9.1237 2.4892 H 1 UNK 0.0268
66 H10 18.9178 -8.3225 -0.3917 H 1 UNK 0.0269
67 H11 20.0908 -9.1604 0.6107 H 1 UNK 0.0269
68 H12 20.2040 -7.2280 2.1172 H 1 UNK 0.0331
69 H13 18.3181 -5.8976 0.2202 H 1 UNK 0.0310
70 H14 21.1905 -5.1392 2.4820 H 1 UNK 0.0600
71 H15 18.9102 -4.7179 2.8701 H 1 UNK 0.0293
72 H16 18.7259 -3.9377 1.2857 H 1 UNK 0.0293
73 H17 19.7119 -7.3583 -1.3742 H 1 UNK 0.0293
74 H18 21.4063 -7.3896 -1.7557 H 1 UNK 0.0293
75 H19 19.6227 -5.4006 -2.5641 H 1 UNK 0.0272
76 H20 21.3294 -5.2215 -2.5924 H 1 UNK 0.0272
77 H21 19.3783 -4.2846 -0.4824 H 1 UNK 0.0354
78 H22 22.3689 -3.3544 -2.6454 H 1 UNK 0.0689
79 H23 20.3375 -1.8882 0.5423 H 1 UNK 0.0746
80 H24 19.1255 -1.8464 -0.6529 H 1 UNK 0.0746
81 H25 23.2696 -5.1977 0.9702 H 1 UNK 0.0237
82 H26 22.8525 -3.6939 0.1843 H 1 UNK 0.0237
83 H27 23.0488 -5.1493 -0.7624 H 1 UNK 0.0237
84 H28 22.3791 -7.2249 1.4480 H 1 UNK 0.2102
85 H29 17.1056 -7.0856 4.1369 H 1 UNK 0.0235
86 H30 18.2360 -5.7707 3.9214 H 1 UNK 0.0235
87 H31 18.7402 -7.4154 3.6151 H 1 UNK 0.0235
88 H32 12.9086 -6.2818 -0.9588 H 1 UNK 0.0910
89 H33 11.3808 -4.7963 -0.1288 H 1 UNK 0.0621
90 H34 9.8314 -6.9542 1.3271 H 1 UNK 0.0649
91 H35 9.4897 -7.9024 -0.8843 H 1 UNK 0.0622
92 H36 11.4826 -8.6648 0.2705 H 1 UNK 0.0340
93 H37 11.8734 -8.4767 -1.4276 H 1 UNK 0.0340
94 H38 7.7335 -6.9588 1.2902 H 1 UNK 0.0910
95 H39 11.1079 -5.7513 -1.8160 H 1 UNK 0.2099
96 H40 6.2819 -4.9233 -0.4262 H 1 UNK 0.0340
97 H41 6.4762 -4.7960 1.3013 H 1 UNK 0.0340
98 H42 4.2649 -5.7823 0.6464 H 1 UNK 0.0622
99 H43 4.9071 -6.9399 -1.3661 H 1 UNK 0.0649
100 H44 6.6018 -8.6961 0.4106 H 1 UNK 0.0621
101 H45 6.0268 -7.5610 2.0076 H 1 UNK 0.2099
102 H46 2.7803 -6.9290 0.5114 H 1 UNK 0.0910
103 H47 1.3213 -5.6932 -0.7252 H 1 UNK 0.0621
104 H48 0.0062 -8.1302 -1.9224 H 1 UNK 0.0645
105 H49 0.3016 -7.3119 0.9770 H 1 UNK 0.0621
106 H50 1.9025 -9.1483 1.1691 H 1 UNK 0.0340
107 H51 1.6813 -9.5599 -0.5108 H 1 UNK 0.0340
108 H52 -1.0649 -5.9529 -0.4222 H 1 UNK 0.2100
109 H53 -0.6910 -9.6938 -0.2392 H 1 UNK 0.2099
110 H54 10.7719 -5.1325 2.8185 H 1 UNK 0.0255
111 H55 10.0731 -3.9147 1.7785 H 1 UNK 0.0255
112 H56 11.7832 -3.8820 2.1356 H 1 UNK 0.0255
113 H57 6.2747 -8.6493 -2.6032 H 1 UNK 0.0255
114 H58 5.6274 -9.8769 -1.5416 H 1 UNK 0.0255
115 H59 7.3564 -9.7051 -1.7266 H 1 UNK 0.0255
116 H60 1.0087 -6.5701 -3.6090 H 1 UNK 0.0255
117 H61 1.8758 -5.1489 -3.0786 H 1 UNK 0.0255
118 H62 0.1450 -5.2483 -2.8607 H 1 UNK 0.0255
119 H63 20.6189 -2.6485 1.2262 H 1 UNK 0.2098
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 2 7 1
4 3 4 1
5 4 5 1
6 4 8 1
7 6 5 1
8 5 11 1
9 5 27 1
10 7 6 1
11 8 9 1
12 9 10 1
13 11 10 1
14 10 12 1
15 11 15 1
16 12 13 1
17 12 16 1
18 12 26 1
19 14 13 1
20 13 18 1
21 13 25 1
22 15 14 1
23 14 55 1
24 16 17 1
25 18 17 1
26 18 19 1
27 19 20 2
28 19 23 1
29 20 21 1
30 22 21 1
31 21 24 2
32 23 22 1
33 28 1 1
34 29 28 1
35 33 28 1
36 30 29 1
37 31 30 1
38 30 52 1
39 31 32 1
40 34 31 1
41 32 33 1
42 32 37 1
43 35 34 1
44 36 35 1
45 38 35 1
46 41 36 1
47 39 38 1
48 40 39 1
49 39 42 1
50 40 41 1
51 45 40 1
52 41 53 1
53 44 43 1
54 43 46 1
55 44 45 1
56 44 49 1
57 46 47 1
58 46 54 1
59 47 48 1
60 47 50 1
61 48 49 1
62 48 51 1
63 2 56 1
64 3 57 1
65 3 58 1
66 4 59 1
67 6 60 1
68 6 61 1
69 7 62 1
70 7 63 1
71 8 64 1
72 8 65 1
73 9 66 1
74 9 67 1
75 10 68 1
76 11 69 1
77 14 70 1
78 15 71 1
79 15 72 1
80 16 73 1
81 16 74 1
82 17 75 1
83 17 76 1
84 18 77 1
85 20 78 1
86 23 79 1
87 23 80 1
88 25 81 1
89 25 82 1
90 25 83 1
91 26 84 1
92 27 85 1
93 27 86 1
94 27 87 1
95 28 88 1
96 30 89 1
97 31 90 1
98 32 91 1
99 33 92 1
100 33 93 1
101 35 94 1
102 37 95 1
103 38 96 1
104 38 97 1
105 39 98 1
106 40 99 1
107 41 100 1
108 42 101 1
109 44 102 1
110 46 103 1
111 47 104 1
112 48 105 1
113 49 106 1
114 49 107 1
115 50 108 1
116 51 109 1
117 52 110 1
118 52 111 1
119 52 112 1
120 53 113 1
121 53 114 1
122 53 115 1
123 54 116 1
124 54 117 1
125 54 118 1
126 55 119 1
@<TRIPOS>MOLECULE
FDBD00271
47 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 4.9179 1.2515 -0.2893 S.O2 1 UNK 0.0560
2 O -0.4417 0.6935 1.8200 O.2 1 UNK -0.2701
3 O1 0.3585 -2.3795 0.6210 O.3 1 UNK -0.4944
4 O2 4.6183 2.5357 0.3281 O.2 1 UNK -0.1533
5 O3 6.1419 0.5466 0.0645 O.2 1 UNK -0.1533
6 N -4.6400 0.6756 -0.2668 N.4 1 UNK 0.2383
7 N1 -0.8727 0.6404 -0.4565 N.am 1 UNK -0.3059
8 N2 4.8585 1.4288 -1.9877 N.3 1 UNK -0.2035
9 C -3.2680 0.1513 -0.2187 C.3 1 UNK -0.0048
10 C1 -3.2482 -0.8487 -1.3767 C.3 1 UNK -0.0034
11 C2 -4.7017 -1.2645 -1.5748 C.3 1 UNK -0.0074
12 C3 -5.4824 -0.4954 -0.5220 C.3 1 UNK -0.0314
13 C4 -2.2029 1.2281 -0.3834 C.3 1 UNK 0.0548
14 C5 -5.0384 1.3635 0.9553 C.3 1 UNK -0.0345
15 C6 -6.4659 1.8742 0.8575 C.3 1 UNK -0.0245
16 C7 -0.1049 0.4250 0.6698 C.2 1 UNK 0.2478
17 C8 1.2396 -0.1574 0.4244 C.ar 1 UNK 0.0801
18 C9 2.2941 0.7089 0.2136 C.ar 1 UNK -0.0197
19 C10 1.4022 -1.5280 0.4125 C.ar 1 UNK 0.1323
20 C11 3.5643 0.1817 -0.0194 C.ar 1 UNK 0.1060
21 C12 2.6725 -2.0551 0.1792 C.ar 1 UNK -0.0173
22 C13 3.7536 -1.2003 -0.0367 C.ar 1 UNK -0.0319
23 C14 0.6452 -3.7758 0.5860 C.3 1 UNK 0.0788
24 H -4.7288 1.3876 -0.9918 H 1 UNK 0.2037
25 H1 -0.5099 0.3890 -1.3365 H 1 UNK 0.1492
26 H2 5.6124 2.0448 -2.2918 H 1 UNK 0.1442
27 H3 3.9608 1.8319 -2.2563 H 1 UNK 0.1442
28 H4 -3.0336 -0.2825 0.7309 H 1 UNK 0.0867
29 H5 -2.6461 -1.6977 -1.1284 H 1 UNK 0.0322
30 H6 -2.8309 -0.4221 -2.2648 H 1 UNK 0.0322
31 H7 -4.8137 -2.3187 -1.4295 H 1 UNK 0.0319
32 H8 -5.0476 -1.0513 -2.5647 H 1 UNK 0.0319
33 H9 -6.4423 -0.2034 -0.8938 H 1 UNK 0.0814
34 H10 -5.6773 -1.0711 0.3586 H 1 UNK 0.0814
35 H11 -2.3939 1.7743 -1.2835 H 1 UNK 0.0518
36 H12 -2.2418 1.8783 0.4655 H 1 UNK 0.0518
37 H13 -4.3817 2.1922 1.1194 H 1 UNK 0.0812
38 H14 -4.9814 0.6703 1.7684 H 1 UNK 0.0812
39 H15 -6.5412 2.5698 0.0480 H 1 UNK 0.0281
40 H16 -6.7341 2.3607 1.7720 H 1 UNK 0.0281
41 H17 -7.1278 1.0517 0.6837 H 1 UNK 0.0281
42 H18 2.1448 1.7299 0.2282 H 1 UNK 0.0646
43 H19 2.8125 -3.0775 0.1663 H 1 UNK 0.0655
44 H20 4.6934 -1.5903 -0.2092 H 1 UNK 0.0638
45 H21 -0.2534 -4.3290 0.7631 H 1 UNK 0.0660
46 H22 1.3640 -4.0114 1.3428 H 1 UNK 0.0660
47 H23 1.0402 -4.0349 -0.3741 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 4 2
2 1 5 2
3 1 8 1
4 1 20 1
5 2 16 2
6 3 19 1
7 3 23 1
8 6 9 1
9 6 12 1
10 6 14 1
11 7 13 1
12 7 16 am
13 9 10 1
14 9 13 1
15 10 11 1
16 11 12 1
17 14 15 1
18 16 17 1
19 17 18 ar
20 17 19 ar
21 18 20 ar
22 19 21 ar
23 20 22 ar
24 21 22 ar
25 6 24 1
26 7 25 1
27 8 26 1
28 8 27 1
29 9 28 1
30 10 29 1
31 10 30 1
32 11 31 1
33 11 32 1
34 12 33 1
35 12 34 1
36 13 35 1
37 13 36 1
38 14 37 1
39 14 38 1
40 15 39 1
41 15 40 1
42 15 41 1
43 18 42 1
44 21 43 1
45 22 44 1
46 23 45 1
47 23 46 1
48 23 47 1
@<TRIPOS>MOLECULE
FDBD00272
47 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 3.0189 0.6105 -1.1740 S.3 1 UNK -0.0857
2 N -3.2584 -0.3276 0.1418 N.4 1 UNK 0.2379
3 N1 0.4603 -0.0774 0.4522 N.pl3 1 UNK -0.2929
4 C -1.9003 0.0524 -0.2519 C.3 1 UNK -0.0074
5 C1 -0.9181 -0.4203 0.8250 C.3 1 UNK 0.0600
6 C2 -1.5967 -0.5587 -1.6198 C.3 1 UNK -0.0201
7 C3 -3.3771 -1.7823 0.2231 C.3 1 UNK -0.0345
8 C4 -4.2333 0.2142 -0.8032 C.3 1 UNK -0.0345
9 C5 1.3682 -1.1480 0.2524 C.ar 1 UNK 0.0480
10 C6 0.7960 1.2986 0.3869 C.ar 1 UNK 0.0480
11 C7 2.5750 -0.9554 -0.4489 C.ar 1 UNK 0.0341
12 C8 1.9461 1.7337 -0.3009 C.ar 1 UNK 0.0341
13 C9 -4.7396 -2.1916 0.6803 C.3 1 UNK -0.0245
14 C10 -4.1275 1.7016 -0.9000 C.3 1 UNK -0.0245
15 C11 1.1283 -2.4388 0.7723 C.ar 1 UNK -0.0393
16 C12 0.0225 2.2884 1.0321 C.ar 1 UNK -0.0393
17 C13 3.4756 -2.0188 -0.6374 C.ar 1 UNK -0.0462
18 C14 2.2790 3.0989 -0.3554 C.ar 1 UNK -0.0462
19 C15 2.0292 -3.4909 0.5864 C.ar 1 UNK -0.0599
20 C16 0.3607 3.6435 0.9790 C.ar 1 UNK -0.0599
21 C17 3.2026 -3.2815 -0.1219 C.ar 1 UNK -0.0606
22 C18 1.4884 4.0495 0.2819 C.ar 1 UNK -0.0606
23 H -3.4509 0.0638 1.0638 H 1 UNK 0.2036
24 H1 -1.8038 1.1147 -0.3363 H 1 UNK 0.0864
25 H2 -1.1596 0.0531 1.7537 H 1 UNK 0.0524
26 H3 -0.9958 -1.4832 0.9208 H 1 UNK 0.0524
27 H4 -1.6865 -1.6234 -1.5627 H 1 UNK 0.0285
28 H5 -0.6007 -0.3000 -1.9129 H 1 UNK 0.0285
29 H6 -2.2904 -0.1805 -2.3413 H 1 UNK 0.0285
30 H7 -2.6510 -2.1530 0.9161 H 1 UNK 0.0812
31 H8 -3.2120 -2.1895 -0.7525 H 1 UNK 0.0812
32 H9 -5.2182 -0.0445 -0.4745 H 1 UNK 0.0812
33 H10 -4.0348 -0.2019 -1.7688 H 1 UNK 0.0812
34 H11 -4.9231 -1.7929 1.6561 H 1 UNK 0.0281
35 H12 -4.7985 -3.2594 0.7144 H 1 UNK 0.0281
36 H13 -5.4728 -1.8156 -0.0023 H 1 UNK 0.0281
37 H14 -4.3232 2.1362 0.0580 H 1 UNK 0.0281
38 H15 -4.8419 2.0646 -1.6090 H 1 UNK 0.0281
39 H16 -3.1416 1.9691 -1.2183 H 1 UNK 0.0281
40 H17 0.2616 -2.6104 1.3056 H 1 UNK 0.0636
41 H18 -0.8178 2.0026 1.5587 H 1 UNK 0.0636
42 H19 4.3489 -1.8606 -1.1641 H 1 UNK 0.0629
43 H20 3.1193 3.3989 -0.8740 H 1 UNK 0.0629
44 H21 1.8211 -4.4235 0.9762 H 1 UNK 0.0618
45 H22 -0.2288 4.3417 1.4585 H 1 UNK 0.0618
46 H23 3.8685 -4.0567 -0.2656 H 1 UNK 0.0618
47 H24 1.7393 5.0495 0.2362 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 11 1
2 1 12 1
3 2 4 1
4 2 7 1
5 2 8 1
6 3 5 1
7 3 9 1
8 3 10 1
9 4 5 1
10 4 6 1
11 7 13 1
12 8 14 1
13 9 11 ar
14 9 15 ar
15 10 12 ar
16 10 16 ar
17 11 17 ar
18 12 18 ar
19 15 19 ar
20 16 20 ar
21 17 21 ar
22 18 22 ar
23 19 21 ar
24 20 22 ar
25 2 23 1
26 4 24 1
27 5 25 1
28 5 26 1
29 6 27 1
30 6 28 1
31 6 29 1
32 7 30 1
33 7 31 1
34 8 32 1
35 8 33 1
36 13 34 1
37 13 35 1
38 13 36 1
39 14 37 1
40 14 38 1
41 14 39 1
42 15 40 1
43 16 41 1
44 17 42 1
45 18 43 1
46 19 44 1
47 20 45 1
48 21 46 1
49 22 47 1
@<TRIPOS>MOLECULE
FDBD00273
57 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.5630 0.1795 -0.8797 O.3 1 UNK -0.4586
2 O1 2.1289 -1.7738 -0.7043 O.3 1 UNK -0.4590
3 O2 -3.2841 1.5284 0.9810 O.2 1 UNK -0.2452
4 O3 0.6603 -3.1542 -1.8430 O.2 1 UNK -0.2452
5 O4 4.1982 0.0276 -1.2805 O.3 1 UNK -0.3796
6 O5 2.9184 3.5753 1.7247 O.2 1 UNK -0.3961
7 O6 2.0707 1.9228 2.8950 O.2 1 UNK -0.1300
8 N -1.1971 -2.1692 2.1044 N.pl3 1 UNK -0.3207
9 N1 2.1946 2.5545 1.8179 N.4 1 UNK 0.0060
10 C -0.8760 -0.6970 -0.2963 C.3 1 UNK 0.0507
11 C1 -2.0196 -0.4556 0.6940 C.2 1 UNK 0.0652
12 C2 -0.0285 -1.9223 0.0610 C.2 1 UNK 0.0652
13 C3 -0.0040 0.5225 -0.3806 C.ar 1 UNK -0.0329
14 C4 -2.1169 -1.1674 1.8396 C.2 1 UNK 0.0157
15 C5 -0.2020 -2.5777 1.2311 C.2 1 UNK 0.0157
16 C6 -3.0237 0.5488 0.3072 C.2 1 UNK 0.3378
17 C7 0.6837 0.9682 0.7483 C.ar 1 UNK -0.0275
18 C8 0.9392 -2.3727 -0.9527 C.2 1 UNK 0.3376
19 C9 0.1186 1.2095 -1.5882 C.ar 1 UNK -0.0575
20 C10 -3.1684 -0.9740 2.8987 C.3 1 UNK -0.0260
21 C11 0.6073 -3.7572 1.6985 C.3 1 UNK -0.0260
22 C12 1.4940 2.1007 0.6693 C.ar 1 UNK 0.1219
23 C13 0.9289 2.3421 -1.6673 C.ar 1 UNK -0.0593
24 C14 -4.5644 1.0642 -1.3926 C.3 1 UNK 0.0978
25 C15 1.6166 2.7877 -0.5385 C.ar 1 UNK -0.0316
26 C16 3.1809 -2.1137 -1.6133 C.3 1 UNK 0.1160
27 C17 -3.8975 2.1387 -2.2379 C.3 1 UNK -0.0280
28 C18 -5.5790 0.2620 -2.1931 C.3 1 UNK -0.0280
29 C19 4.4412 -1.3722 -1.2112 C.3 1 UNK 0.0815
30 C20 5.3425 0.7745 -0.8916 C.3 1 UNK 0.0366
31 H 3.3871 3.8873 2.4737 H 1 UNK 0.3292
32 H1 -1.2548 -2.6235 2.9759 H 1 UNK 0.1516
33 H2 -1.3237 -0.8934 -1.2481 H 1 UNK 0.0451
34 H3 0.5929 0.4600 1.6419 H 1 UNK 0.0643
35 H4 -0.3903 0.8798 -2.4233 H 1 UNK 0.0621
36 H5 -3.0063 -1.6714 3.6938 H 1 UNK 0.0290
37 H6 -4.1368 -1.1365 2.4737 H 1 UNK 0.0290
38 H7 -3.1097 0.0234 3.2816 H 1 UNK 0.0290
39 H8 0.2544 -4.0743 2.6576 H 1 UNK 0.0290
40 H9 1.6371 -3.4764 1.7724 H 1 UNK 0.0290
41 H10 0.5058 -4.5595 0.9979 H 1 UNK 0.0290
42 H11 1.0196 2.8503 -2.5609 H 1 UNK 0.0618
43 H12 -5.0847 1.5492 -0.5933 H 1 UNK 0.0728
44 H13 2.2161 3.6257 -0.5969 H 1 UNK 0.0640
45 H14 2.9010 -1.8324 -2.6070 H 1 UNK 0.0721
46 H15 3.3574 -3.1686 -1.5830 H 1 UNK 0.0721
47 H16 -3.3687 1.6792 -3.0467 H 1 UNK 0.0265
48 H17 -3.2114 2.6938 -1.6329 H 1 UNK 0.0265
49 H18 -4.6433 2.7990 -2.6288 H 1 UNK 0.0265
50 H19 -5.0836 -0.2346 -3.0011 H 1 UNK 0.0265
51 H20 -6.3263 0.9207 -2.5838 H 1 UNK 0.0265
52 H21 -6.0409 -0.4644 -1.5575 H 1 UNK 0.0265
53 H22 4.7112 -1.6402 -0.2111 H 1 UNK 0.0593
54 H23 5.2404 -1.6331 -1.8731 H 1 UNK 0.0593
55 H24 5.1246 1.8201 -0.9555 H 1 UNK 0.0524
56 H25 6.1593 0.5400 -1.5417 H 1 UNK 0.0524
57 H26 5.6054 0.5259 0.1154 H 1 UNK 0.0524
@<TRIPOS>BOND
1 1 16 1
2 1 24 1
3 2 18 1
4 2 26 1
5 3 16 2
6 4 18 2
7 5 29 1
8 5 30 1
9 6 9 1
10 7 9 2
11 8 14 1
12 8 15 1
13 9 22 1
14 10 11 1
15 10 12 1
16 10 13 1
17 11 14 2
18 11 16 1
19 12 15 2
20 12 18 1
21 13 17 ar
22 13 19 ar
23 14 20 1
24 15 21 1
25 17 22 ar
26 19 23 ar
27 22 25 ar
28 23 25 ar
29 24 27 1
30 24 28 1
31 26 29 1
32 6 31 1
33 8 32 1
34 10 33 1
35 17 34 1
36 19 35 1
37 20 36 1
38 20 37 1
39 20 38 1
40 21 39 1
41 21 40 1
42 21 41 1
43 23 42 1
44 24 43 1
45 25 44 1
46 26 45 1
47 26 46 1
48 27 47 1
49 27 48 1
50 27 49 1
51 28 50 1
52 28 51 1
53 28 52 1
54 29 53 1
55 29 54 1
56 30 55 1
57 30 56 1
58 30 57 1
@<TRIPOS>MOLECULE
FDBD00274
73 76 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.4727 -0.0273 -1.7756 Cl 1 UNK -0.1139
2 O -1.9418 1.0034 -1.0542 O.3 1 UNK -0.4494
3 O1 1.3884 -2.0654 1.5180 O.3 1 UNK -0.3900
4 O2 -3.7782 1.2519 1.5331 O.2 1 UNK -0.2895
5 O3 -4.6756 -1.1066 0.4230 O.3 1 UNK -0.4568
6 O4 -3.7867 2.3770 -0.8722 O.2 1 UNK -0.2508
7 O5 7.3084 -1.0260 -2.0210 O.2 1 UNK -0.2879
8 O6 -4.3033 -3.3324 -0.0581 O.2 1 UNK -0.2509
9 C -0.4300 0.3474 0.7893 C.3 1 UNK 0.0207
10 C1 0.6484 1.4000 0.4413 C.3 1 UNK -0.0266
11 C2 2.0731 0.9508 0.8084 C.3 1 UNK -0.0146
12 C3 2.4535 -0.3841 0.0511 C.3 1 UNK 0.0864
13 C4 -1.7120 1.1246 0.3553 C.3 1 UNK 0.1821
14 C5 0.0900 2.6768 1.0630 C.3 1 UNK -0.0426
15 C6 -0.1094 -0.9377 -0.0077 C.3 1 UNK -0.0154
16 C7 -1.4177 2.6200 0.7028 C.3 1 UNK 0.0042
17 C8 1.3299 -1.4661 0.2290 C.3 1 UNK 0.0762
18 C9 3.9302 -0.8460 0.4491 C.3 1 UNK 0.0294
19 C10 3.1026 2.0730 0.5723 C.3 1 UNK -0.0445
20 C11 -0.5085 0.0262 2.3090 C.3 1 UNK -0.0551
21 C12 4.5254 1.6292 0.9041 C.3 1 UNK -0.0301
22 C13 4.8823 0.3370 0.2112 C.2 1 UNK -0.0545
23 C14 -3.0016 0.5639 0.8723 C.2 1 UNK 0.2144
24 C15 -2.2583 3.2499 1.8097 C.3 1 UNK -0.0583
25 C16 4.0921 -1.2582 1.9350 C.3 1 UNK -0.0506
26 C17 4.3565 -2.0738 -0.3468 C.2 1 UNK -0.0688
27 C18 5.9615 0.2702 -0.5844 C.2 1 UNK -0.0148
28 C19 -3.2858 -0.8844 0.5354 C.3 1 UNK 0.1542
29 C20 5.4320 -2.1415 -1.1378 C.2 1 UNK -0.0180
30 C21 -3.0217 1.6880 -1.5330 C.2 1 UNK 0.3078
31 C22 6.3146 -0.9714 -1.3042 C.2 1 UNK 0.1787
32 C23 -3.1226 1.4580 -3.0227 C.3 1 UNK 0.0421
33 C24 -4.3152 2.1739 -3.6321 C.3 1 UNK -0.0552
34 C25 -5.0629 -2.3899 0.1186 C.2 1 UNK 0.3072
35 C26 -6.5698 -2.4585 0.0360 C.3 1 UNK 0.0421
36 C27 -7.0602 -3.8518 -0.3173 C.3 1 UNK -0.0552
37 H 2.2845 -2.4003 1.6785 H 1 UNK 0.2099
38 H1 0.8127 1.5630 -0.6034 H 1 UNK 0.0311
39 H2 2.0942 0.7389 1.8570 H 1 UNK 0.0322
40 H3 0.5528 3.5435 0.6393 H 1 UNK 0.0272
41 H4 0.2665 2.7412 2.1164 H 1 UNK 0.0272
42 H5 -0.2267 -0.7283 -1.0504 H 1 UNK 0.0297
43 H6 -0.7841 -1.6961 0.3308 H 1 UNK 0.0297
44 H7 -1.6876 3.2079 -0.1495 H 1 UNK 0.0341
45 H8 1.5332 -2.1899 -0.5324 H 1 UNK 0.0611
46 H9 2.8493 2.9088 1.1905 H 1 UNK 0.0272
47 H10 3.0730 2.3331 -0.4652 H 1 UNK 0.0272
48 H11 -0.7306 0.9212 2.8517 H 1 UNK 0.0237
49 H12 0.4300 -0.3675 2.6393 H 1 UNK 0.0237
50 H13 -1.2789 -0.6961 2.4816 H 1 UNK 0.0237
51 H14 4.6075 1.4898 1.9618 H 1 UNK 0.0310
52 H15 5.1994 2.3875 0.5641 H 1 UNK 0.0310
53 H16 -2.0738 2.7396 2.7319 H 1 UNK 0.0234
54 H17 -3.2955 3.1701 1.5592 H 1 UNK 0.0234
55 H18 -1.9950 4.2817 1.9142 H 1 UNK 0.0234
56 H19 3.8093 -0.4407 2.5648 H 1 UNK 0.0242
57 H20 5.1128 -1.5175 2.1240 H 1 UNK 0.0242
58 H21 3.4659 -2.1008 2.1417 H 1 UNK 0.0242
59 H22 3.7691 -2.9188 -0.2690 H 1 UNK 0.0582
60 H23 6.5582 1.1048 -0.6960 H 1 UNK 0.0656
61 H24 -2.8148 -1.1279 -0.3940 H 1 UNK 0.0780
62 H25 -2.9007 -1.5022 1.3195 H 1 UNK 0.0780
63 H26 5.6465 -3.0194 -1.6360 H 1 UNK 0.0653
64 H27 -3.2211 0.4080 -3.2037 H 1 UNK 0.0375
65 H28 -2.2363 1.8490 -3.4771 H 1 UNK 0.0375
66 H29 -5.2172 1.8007 -3.1940 H 1 UNK 0.0235
67 H30 -4.3335 2.0012 -4.6879 H 1 UNK 0.0235
68 H31 -4.2351 3.2242 -3.4438 H 1 UNK 0.0235
69 H32 -6.9056 -1.7740 -0.7147 H 1 UNK 0.0375
70 H33 -6.9642 -2.2046 0.9977 H 1 UNK 0.0375
71 H34 -6.6792 -4.1313 -1.2773 H 1 UNK 0.0235
72 H35 -8.1299 -3.8577 -0.3426 H 1 UNK 0.0235
73 H36 -6.7171 -4.5481 0.4191 H 1 UNK 0.0235
@<TRIPOS>BOND
1 1 12 1
2 2 13 1
3 2 30 1
4 3 17 1
5 4 23 2
6 5 28 1
7 5 34 1
8 6 30 2
9 7 31 2
10 8 34 2
11 9 10 1
12 9 13 1
13 9 15 1
14 9 20 1
15 10 11 1
16 10 14 1
17 11 12 1
18 11 19 1
19 12 17 1
20 12 18 1
21 13 16 1
22 13 23 1
23 14 16 1
24 15 17 1
25 16 24 1
26 18 22 1
27 18 25 1
28 18 26 1
29 19 21 1
30 21 22 1
31 22 27 2
32 23 28 1
33 26 29 2
34 27 31 1
35 29 31 1
36 30 32 1
37 32 33 1
38 34 35 1
39 35 36 1
40 3 37 1
41 10 38 1
42 11 39 1
43 14 40 1
44 14 41 1
45 15 42 1
46 15 43 1
47 16 44 1
48 17 45 1
49 19 46 1
50 19 47 1
51 20 48 1
52 20 49 1
53 20 50 1
54 21 51 1
55 21 52 1
56 24 53 1
57 24 54 1
58 24 55 1
59 25 56 1
60 25 57 1
61 25 58 1
62 26 59 1
63 27 60 1
64 28 61 1
65 28 62 1
66 29 63 1
67 32 64 1
68 32 65 1
69 33 66 1
70 33 67 1
71 33 68 1
72 35 69 1
73 35 70 1
74 36 71 1
75 36 72 1
76 36 73 1
@<TRIPOS>MOLECULE
FDBD00275
42 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.7138 -0.3398 0.0876 O.3 1 UNK -0.4497
2 O1 -2.3001 1.4456 0.2513 O.3 1 UNK -0.4499
3 O2 2.1598 0.0155 1.8362 O.2 1 UNK -0.2265
4 O3 -2.9298 2.6525 -1.6053 O.2 1 UNK -0.2267
5 N 2.8551 0.1975 -0.3696 N.am 1 UNK -0.2788
6 N1 -2.8412 3.6255 0.4762 N.am 1 UNK -0.2950
7 C -1.6628 -0.9350 0.2831 C.3 1 UNK 0.0363
8 C1 -1.5139 -2.1605 -0.6668 C.3 1 UNK -0.0416
9 C2 -0.3356 -0.6056 1.0078 C.3 1 UNK 0.1025
10 C3 -2.1267 0.2875 -0.5536 C.3 1 UNK 0.1025
11 C4 -2.7441 -1.2006 1.3494 C.3 1 UNK -0.0533
12 C5 -1.1611 -3.4877 0.0151 C.3 1 UNK -0.0552
13 C6 -1.0942 -4.6246 -0.9955 C.3 1 UNK -0.0653
14 C7 1.9357 -0.0362 0.6314 C.2 1 UNK 0.4005
15 C8 4.2365 0.5421 -0.1250 C.3 1 UNK 0.0206
16 C9 -2.7092 2.5777 -0.4011 C.2 1 UNK 0.3977
17 C10 4.3895 2.0514 0.0114 C.3 1 UNK -0.0468
18 C11 5.1283 -0.0053 -1.2326 C.3 1 UNK -0.0468
19 H 2.5529 0.1254 -1.3038 H 1 UNK 0.1523
20 H1 -2.6470 3.4944 1.4324 H 1 UNK 0.1482
21 H2 -3.1301 4.5080 0.1491 H 1 UNK 0.1482
22 H3 -0.7416 -1.9377 -1.3731 H 1 UNK 0.0273
23 H4 -2.4767 -2.3060 -1.1103 H 1 UNK 0.0273
24 H5 -0.4821 0.2561 1.6250 H 1 UNK 0.0704
25 H6 -0.0567 -1.4552 1.5954 H 1 UNK 0.0704
26 H7 -1.3906 0.4937 -1.3023 H 1 UNK 0.0704
27 H8 -3.0706 0.0472 -0.9965 H 1 UNK 0.0704
28 H9 -2.4568 -2.0401 1.9473 H 1 UNK 0.0237
29 H10 -3.6767 -1.4083 0.8677 H 1 UNK 0.0237
30 H11 -2.8494 -0.3377 1.9733 H 1 UNK 0.0237
31 H12 -1.9088 -3.7141 0.7463 H 1 UNK 0.0263
32 H13 -0.2009 -3.3872 0.4764 H 1 UNK 0.0263
33 H14 -2.0478 -4.7392 -1.4671 H 1 UNK 0.0230
34 H15 -0.8329 -5.5329 -0.4938 H 1 UNK 0.0230
35 H16 -0.3548 -4.4007 -1.7358 H 1 UNK 0.0230
36 H17 4.5453 0.0933 0.7959 H 1 UNK 0.0494
37 H18 4.0861 2.5244 -0.8992 H 1 UNK 0.0247
38 H19 5.4130 2.2894 0.2131 H 1 UNK 0.0247
39 H20 3.7768 2.4007 0.8161 H 1 UNK 0.0247
40 H21 4.8414 0.4275 -2.1682 H 1 UNK 0.0247
41 H22 5.0213 -1.0687 -1.2838 H 1 UNK 0.0247
42 H23 6.1484 0.2409 -1.0236 H 1 UNK 0.0247
@<TRIPOS>BOND
1 1 9 1
2 1 14 1
3 2 10 1
4 2 16 1
5 3 14 2
6 4 16 2
7 5 14 am
8 5 15 1
9 6 16 am
10 7 8 1
11 7 9 1
12 7 10 1
13 7 11 1
14 8 12 1
15 12 13 1
16 15 17 1
17 15 18 1
18 5 19 1
19 6 20 1
20 6 21 1
21 8 22 1
22 8 23 1
23 9 24 1
24 9 25 1
25 10 26 1
26 10 27 1
27 11 28 1
28 11 29 1
29 11 30 1
30 12 31 1
31 12 32 1
32 13 33 1
33 13 34 1
34 13 35 1
35 15 36 1
36 17 37 1
37 17 38 1
38 17 39 1
39 18 40 1
40 18 41 1
41 18 42 1
@<TRIPOS>MOLECULE
FDBD00276
53 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.5193 -0.1943 -0.6738 O.2 1 UNK -0.2974
2 O1 -6.0868 -0.2507 1.0003 O.2 1 UNK -0.2927
3 C 1.4339 0.9512 0.3837 C.3 1 UNK -0.0319
4 C1 2.3077 -0.2438 -0.0536 C.3 1 UNK -0.0195
5 C2 0.0467 0.9463 -0.2670 C.3 1 UNK -0.0338
6 C3 -0.6905 -0.3711 0.1300 C.3 1 UNK -0.0288
7 C4 -2.1518 -0.4560 -0.4583 C.3 1 UNK -0.0072
8 C5 3.6031 0.0988 0.7150 C.3 1 UNK 0.0229
9 C6 1.6068 -1.5287 0.4072 C.3 1 UNK -0.0464
10 C7 0.1769 -1.6282 -0.1541 C.3 1 UNK -0.0486
11 C8 2.3480 2.1533 0.1720 C.3 1 UNK -0.0488
12 C9 -0.7800 2.1632 0.1673 C.3 1 UNK -0.0459
13 C10 3.7406 1.6284 0.5654 C.3 1 UNK -0.0427
14 C11 -2.9014 0.8486 -0.1581 C.2 1 UNK -0.0601
15 C12 2.5671 -0.3066 -1.5816 C.3 1 UNK -0.0587
16 C13 -2.1694 2.1357 -0.4566 C.3 1 UNK -0.0305
17 C14 -2.8808 -1.6553 0.2149 C.3 1 UNK -0.0367
18 C15 -2.1473 -0.6683 -1.9890 C.3 1 UNK -0.0556
19 C16 4.8185 -0.6330 0.2370 C.2 1 UNK 0.1339
20 C17 -4.3900 -1.6330 0.0305 C.3 1 UNK 0.0107
21 C18 -4.1546 0.9011 0.3236 C.2 1 UNK -0.0194
22 C19 -4.9586 -0.3272 0.5179 C.2 1 UNK 0.1561
23 C20 5.1424 -1.9304 0.9272 C.3 1 UNK -0.0058
24 H 1.1197 0.9380 1.4064 H 1 UNK 0.0309
25 H1 0.1636 0.9987 -1.3293 H 1 UNK 0.0307
26 H2 -0.8271 -0.3461 1.1909 H 1 UNK 0.0312
27 H3 3.5334 -0.2147 1.7357 H 1 UNK 0.0383
28 H4 1.5612 -1.5348 1.4762 H 1 UNK 0.0271
29 H5 2.1675 -2.3642 0.0432 H 1 UNK 0.0271
30 H6 0.2379 -1.7649 -1.2136 H 1 UNK 0.0268
31 H7 -0.2962 -2.4536 0.3356 H 1 UNK 0.0268
32 H8 2.0566 2.9692 0.8000 H 1 UNK 0.0268
33 H9 2.3144 2.5277 -0.8298 H 1 UNK 0.0268
34 H10 -0.2764 3.0555 -0.1412 H 1 UNK 0.0271
35 H11 -0.8858 2.1388 1.2318 H 1 UNK 0.0271
36 H12 4.4536 1.8631 -0.1972 H 1 UNK 0.0272
37 H13 4.0822 2.0780 1.4743 H 1 UNK 0.0272
38 H14 3.0558 0.5913 -1.8976 H 1 UNK 0.0235
39 H15 1.6351 -0.4061 -2.0978 H 1 UNK 0.0235
40 H16 3.1893 -1.1483 -1.8034 H 1 UNK 0.0235
41 H17 -2.0734 2.2399 -1.5172 H 1 UNK 0.0310
42 H18 -2.7349 2.9412 -0.0367 H 1 UNK 0.0310
43 H19 -2.6680 -1.6349 1.2633 H 1 UNK 0.0278
44 H20 -2.5207 -2.5456 -0.2568 H 1 UNK 0.0278
45 H21 -1.6479 0.1517 -2.4613 H 1 UNK 0.0238
46 H22 -3.1550 -0.7246 -2.3442 H 1 UNK 0.0238
47 H23 -1.6359 -1.5790 -2.2213 H 1 UNK 0.0238
48 H24 -4.8252 -2.4367 0.5869 H 1 UNK 0.0345
49 H25 -4.6143 -1.7426 -1.0100 H 1 UNK 0.0345
50 H26 -4.5656 1.8169 0.5633 H 1 UNK 0.0652
51 H27 6.0268 -2.3521 0.4972 H 1 UNK 0.0306
52 H28 4.3268 -2.6123 0.8059 H 1 UNK 0.0306
53 H29 5.3039 -1.7494 1.9693 H 1 UNK 0.0306
@<TRIPOS>BOND
1 1 19 2
2 2 22 2
3 3 4 1
4 3 5 1
5 3 11 1
6 4 8 1
7 4 9 1
8 4 15 1
9 5 6 1
10 5 12 1
11 6 7 1
12 6 10 1
13 7 14 1
14 7 17 1
15 7 18 1
16 8 13 1
17 8 19 1
18 9 10 1
19 11 13 1
20 12 16 1
21 14 16 1
22 14 21 2
23 17 20 1
24 19 23 1
25 20 22 1
26 21 22 1
27 3 24 1
28 5 25 1
29 6 26 1
30 8 27 1
31 9 28 1
32 9 29 1
33 10 30 1
34 10 31 1
35 11 32 1
36 11 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 15 38 1
42 15 39 1
43 15 40 1
44 16 41 1
45 16 42 1
46 17 43 1
47 17 44 1
48 18 45 1
49 18 46 1
50 18 47 1
51 20 48 1
52 20 49 1
53 21 50 1
54 23 51 1
55 23 52 1
56 23 53 1
@<TRIPOS>MOLECULE
FDBD00277
25 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.4631 -0.7792 -1.4832 O.3 1 UNK -0.3816
2 N 3.4346 0.6147 0.1152 N.4 1 UNK 0.2226
3 C 1.1149 0.3433 -0.6681 C.3 1 UNK 0.1222
4 C1 2.0500 0.4124 0.5603 C.3 1 UNK 0.0035
5 C2 -0.3482 0.1874 -0.3121 C.ar 1 UNK -0.0138
6 C3 2.0069 -0.8631 1.4039 C.3 1 UNK -0.0190
7 C4 -0.8786 -1.0839 -0.1781 C.ar 1 UNK -0.0559
8 C5 -1.1228 1.3193 -0.1280 C.ar 1 UNK -0.0559
9 C6 -2.2266 -1.2278 0.1501 C.ar 1 UNK -0.0614
10 C7 -2.4708 1.1752 0.2004 C.ar 1 UNK -0.0614
11 C8 -3.0226 -0.0983 0.3395 C.ar 1 UNK -0.0617
12 H 2.3979 -0.7183 -1.7350 H 1 UNK 0.2105
13 H1 3.4895 1.4615 -0.4508 H 1 UNK 0.1998
14 H2 3.7333 -0.1862 -0.4413 H 1 UNK 0.1998
15 H3 4.0428 0.7094 0.9285 H 1 UNK 0.1998
16 H4 1.2453 1.2755 -1.1769 H 1 UNK 0.0701
17 H5 1.7088 1.2284 1.1625 H 1 UNK 0.0876
18 H6 2.3454 -1.6909 0.8164 H 1 UNK 0.0285
19 H7 1.0031 -1.0426 1.7280 H 1 UNK 0.0285
20 H8 2.6420 -0.7479 2.2573 H 1 UNK 0.0285
21 H9 -0.2839 -1.9154 -0.3193 H 1 UNK 0.0621
22 H10 -0.7082 2.2586 -0.2324 H 1 UNK 0.0621
23 H11 -2.6350 -2.1700 0.2528 H 1 UNK 0.0618
24 H12 -3.0599 2.0109 0.3405 H 1 UNK 0.0618
25 H13 -4.0199 -0.2048 0.5826 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 1
2 2 4 1
3 3 4 1
4 3 5 1
5 4 6 1
6 5 7 ar
7 5 8 ar
8 7 9 ar
9 8 10 ar
10 9 11 ar
11 10 11 ar
12 1 12 1
13 2 13 1
14 2 14 1
15 2 15 1
16 3 16 1
17 4 17 1
18 6 18 1
19 6 19 1
20 6 20 1
21 7 21 1
22 8 22 1
23 9 23 1
24 10 24 1
25 11 25 1
@<TRIPOS>MOLECULE
FDBD00278
48 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 7.7854 2.0528 1.6778 Cl 1 UNK -0.0830
2 F 7.6449 -0.6121 -1.8761 F 1 UNK -0.1658
3 F1 8.2926 1.3717 -1.2854 F 1 UNK -0.1658
4 F2 8.7282 -0.3356 -0.0110 F 1 UNK -0.1658
5 O -4.6181 -2.3969 0.0885 O.3 1 UNK -0.4559
6 O1 1.3131 -0.0372 1.1635 O.2 1 UNK -0.2522
7 O2 -5.1711 2.2897 -1.7172 O.2 1 UNK -0.2685
8 N 2.9721 -0.7178 -0.3445 N.am 1 UNK -0.2692
9 N1 0.8074 -1.4806 -0.6055 N.am 1 UNK -0.2692
10 N2 -7.0459 0.8760 0.9036 N.ar 1 UNK -0.2501
11 N3 -6.8717 3.1925 -0.4250 N.am 1 UNK -0.3132
12 C 4.1137 -0.0687 0.1262 C.ar 1 UNK 0.0354
13 C1 6.4730 0.4164 -0.0616 C.ar 1 UNK 0.0748
14 C2 5.3322 -0.2336 -0.5325 C.ar 1 UNK -0.0274
15 C3 -0.5769 -1.7139 -0.4287 C.ar 1 UNK 0.0350
16 C4 4.0361 0.7462 1.2556 C.ar 1 UNK -0.0390
17 C5 -3.2869 -2.1710 -0.0825 C.ar 1 UNK 0.1286
18 C6 6.3955 1.2312 1.0677 C.ar 1 UNK 0.0527
19 C7 -1.2425 -2.5451 -1.3144 C.ar 1 UNK -0.0370
20 C8 -1.2374 -1.1063 0.6264 C.ar 1 UNK -0.0370
21 C9 5.1770 1.3962 1.7263 C.ar 1 UNK -0.0411
22 C10 -2.6072 -2.7753 -1.1401 C.ar 1 UNK -0.0176
23 C11 -2.6020 -1.3366 0.8008 C.ar 1 UNK -0.0176
24 C12 1.6552 -0.6790 0.1756 C.2 1 UNK 0.3081
25 C13 7.7590 0.2148 -0.7966 C.3 1 UNK 0.4188
26 C14 -5.4264 -1.3058 0.3604 C.ar 1 UNK 0.1321
27 C15 -5.2683 -0.1501 -0.3740 C.ar 1 UNK 0.0112
28 C16 -6.1022 0.9122 -0.0637 C.ar 1 UNK 0.1288
29 C17 -6.3718 -1.4007 1.3590 C.ar 1 UNK -0.0012
30 C18 -7.1564 -0.2825 1.5917 C.ar 1 UNK 0.0319
31 C19 -5.9960 2.1637 -0.7938 C.2 1 UNK 0.2623
32 C20 -6.9045 4.4851 -1.0706 C.3 1 UNK 0.0004
33 H 3.0986 -1.2773 -1.1446 H 1 UNK 0.1564
34 H1 1.2278 -1.9364 -1.3702 H 1 UNK 0.1564
35 H2 -7.4996 3.0260 0.3148 H 1 UNK 0.1487
36 H3 5.3896 -0.8364 -1.3681 H 1 UNK 0.0642
37 H4 3.1346 0.8682 1.7429 H 1 UNK 0.0636
38 H5 -0.7342 -2.9894 -2.0950 H 1 UNK 0.0637
39 H6 -0.7253 -0.4898 1.2765 H 1 UNK 0.0637
40 H7 5.1196 1.9992 2.5618 H 1 UNK 0.0633
41 H8 -3.1140 -3.3927 -1.7936 H 1 UNK 0.0655
42 H9 -3.1049 -0.8896 1.5833 H 1 UNK 0.0655
43 H10 -4.5604 -0.0791 -1.1216 H 1 UNK 0.0677
44 H11 -6.4900 -2.2660 1.9088 H 1 UNK 0.0669
45 H12 -7.8690 -0.3374 2.3361 H 1 UNK 0.0831
46 H13 -6.1704 4.5140 -1.8485 H 1 UNK 0.0426
47 H14 -6.6924 5.2485 -0.3514 H 1 UNK 0.0426
48 H15 -7.8751 4.6499 -1.4899 H 1 UNK 0.0426
@<TRIPOS>BOND
1 1 18 1
2 2 25 1
3 3 25 1
4 4 25 1
5 5 17 1
6 5 26 1
7 6 24 2
8 7 31 2
9 8 12 1
10 8 24 am
11 9 15 1
12 9 24 am
13 10 28 ar
14 10 30 ar
15 11 31 am
16 11 32 1
17 12 14 ar
18 12 16 ar
19 13 14 ar
20 13 18 ar
21 13 25 1
22 15 19 ar
23 15 20 ar
24 16 21 ar
25 17 22 ar
26 17 23 ar
27 18 21 ar
28 19 22 ar
29 20 23 ar
30 26 27 ar
31 26 29 ar
32 27 28 ar
33 28 31 1
34 29 30 ar
35 8 33 1
36 9 34 1
37 11 35 1
38 14 36 1
39 16 37 1
40 19 38 1
41 20 39 1
42 21 40 1
43 22 41 1
44 23 42 1
45 27 43 1
46 29 44 1
47 30 45 1
48 32 46 1
49 32 47 1
50 32 48 1
@<TRIPOS>MOLECULE
FDBD00279
27 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P -0.3683 1.6247 0.1243 P.3 1 UNK 0.3775
2 P1 -2.4863 -0.7651 -0.0927 P.3 1 UNK 0.3775
3 O -0.5571 -0.4625 1.5393 O.3 1 UNK -0.3626
4 O1 -1.6400 2.3207 0.8410 O.3 1 UNK -0.3216
5 O2 -0.5597 2.0384 -1.4258 O.3 1 UNK -0.3216
6 O3 -2.3938 -2.3344 0.2806 O.3 1 UNK -0.3216
7 O4 -2.6566 -0.7877 -1.7006 O.3 1 UNK -0.3216
8 O5 0.9609 1.9763 0.7238 O.2 1 UNK -0.2549
9 O6 -3.5415 0.0091 0.6400 O.2 1 UNK -0.2549
10 N 1.6525 -0.7294 -0.3134 N.4 1 UNK -0.1836
11 N1 3.6558 0.1939 -0.4198 N.4 1 UNK -0.3096
12 C -0.7789 -0.1584 0.1524 C.3 1 UNK 0.3262
13 C1 0.2570 -0.9986 -0.6286 C.3 1 UNK 0.2035
14 C2 2.3856 -1.3510 0.6467 C.3 1 UNK 0.1887
15 C3 2.4443 0.1873 -0.9303 C.3 1 UNK 0.2455
16 C4 3.6260 -0.7632 0.5633 C.3 1 UNK 0.0703
17 H -1.1831 0.0394 2.0845 H 1 UNK 0.2119
18 H1 -1.5084 3.2812 0.8714 H 1 UNK 0.2198
19 H2 -0.3603 2.9813 -1.5358 H 1 UNK 0.2198
20 H3 -3.2673 -2.7433 0.1774 H 1 UNK 0.2198
21 H4 -3.5461 -1.1014 -1.9272 H 1 UNK 0.2198
22 H5 4.4164 0.7603 -0.6843 H 1 UNK 0.1705
23 H6 0.0663 -2.0310 -0.4221 H 1 UNK 0.1074
24 H7 0.1331 -0.7327 -1.6576 H 1 UNK 0.1074
25 H8 2.0806 -2.0959 1.2926 H 1 UNK 0.1392
26 H9 2.1341 0.7997 -1.7008 H 1 UNK 0.1598
27 H10 4.4297 -1.0097 1.1619 H 1 UNK 0.0869
@<TRIPOS>BOND
1 1 4 1
2 1 5 1
3 1 8 2
4 1 12 1
5 2 6 1
6 2 7 1
7 2 9 2
8 2 12 1
9 3 12 1
10 10 13 1
11 10 14 1
12 10 15 1
13 11 15 1
14 11 16 1
15 12 13 1
16 14 16 1
17 3 17 1
18 4 18 1
19 5 19 1
20 6 20 1
21 7 21 1
22 11 22 1
23 13 23 1
24 13 24 1
25 14 25 1
26 15 26 1
27 16 27 1
@<TRIPOS>MOLECULE
FDBD00280
41 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.4502 -2.9483 -0.5177 Cl 1 UNK -0.0759
2 O -0.1698 -1.3861 -0.3692 O.3 1 UNK -0.4674
3 O1 -1.6882 -1.4171 1.9466 O.2 1 UNK -0.4949
4 O2 -1.0924 1.9529 0.4115 O.2 1 UNK -0.2870
5 O3 -5.3769 0.1201 -0.5155 O.3 1 UNK -0.8322
6 O4 1.7229 2.7567 0.8454 O.3 1 UNK -0.4942
7 O5 4.6149 -0.9787 0.1798 O.3 1 UNK -0.4934
8 C -1.2526 -0.4149 -0.2717 C.3 1 UNK 0.2310
9 C1 -1.9518 -0.3264 -1.6485 C.3 1 UNK 0.0133
10 C2 -3.2528 0.4762 -1.5661 C.3 1 UNK -0.0396
11 C3 -0.5769 0.8817 0.1565 C.2 1 UNK 0.2213
12 C4 -2.2220 -0.8312 0.8113 C.2 1 UNK 0.1475
13 C5 -1.0583 0.2220 -2.7663 C.3 1 UNK -0.0577
14 C6 0.8373 0.6211 0.2231 C.ar 1 UNK 0.1068
15 C7 0.9936 -0.7114 -0.0976 C.ar 1 UNK 0.1585
16 C8 -4.1576 -0.0349 -0.4673 C.2 1 UNK -0.1606
17 C9 -3.5486 -0.6786 0.7210 C.2 1 UNK -0.0366
18 C10 1.8952 1.4502 0.5330 C.ar 1 UNK 0.1378
19 C11 2.2491 -1.2854 -0.1212 C.ar 1 UNK 0.1250
20 C12 3.1704 0.8838 0.5109 C.ar 1 UNK 0.0242
21 C13 3.3466 -0.4741 0.1860 C.ar 1 UNK 0.1454
22 C14 -2.0197 -0.6661 3.0962 C.3 1 UNK 0.0785
23 C15 1.7568 3.6984 -0.2301 C.3 1 UNK 0.0788
24 C16 5.3308 -0.9098 -1.0503 C.3 1 UNK 0.0789
25 H -2.1790 -1.3383 -1.9117 H 1 UNK 0.0348
26 H1 -3.7667 0.4004 -2.5016 H 1 UNK 0.0302
27 H2 -3.0035 1.4933 -1.3464 H 1 UNK 0.0302
28 H3 -0.8004 1.2378 -2.5508 H 1 UNK 0.0234
29 H4 -1.5838 0.1773 -3.6973 H 1 UNK 0.0234
30 H5 -0.1668 -0.3662 -2.8313 H 1 UNK 0.0234
31 H6 -4.1541 -1.0127 1.4870 H 1 UNK 0.0639
32 H7 3.9922 1.4664 0.7350 H 1 UNK 0.0692
33 H8 -1.5989 -1.1341 3.9615 H 1 UNK 0.0660
34 H9 -3.0839 -0.6201 3.1975 H 1 UNK 0.0660
35 H10 -1.6274 0.3248 3.0003 H 1 UNK 0.0660
36 H11 1.6085 4.6855 0.1553 H 1 UNK 0.0660
37 H12 0.9809 3.4685 -0.9301 H 1 UNK 0.0660
38 H13 2.7064 3.6459 -0.7203 H 1 UNK 0.0660
39 H14 6.3039 -1.3356 -0.9210 H 1 UNK 0.0660
40 H15 5.4260 0.1127 -1.3508 H 1 UNK 0.0660
41 H16 4.8001 -1.4548 -1.8028 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 19 1
2 2 8 1
3 2 15 1
4 3 12 2
5 3 22 1
6 4 11 2
7 5 16 0
8 6 18 1
9 6 23 1
10 7 21 1
11 7 24 1
12 8 9 1
13 8 11 1
14 8 12 1
15 9 10 1
16 9 13 1
17 10 16 1
18 11 14 1
19 12 17 0
20 14 15 ar
21 14 18 ar
22 15 19 ar
23 16 17 2
24 18 20 ar
25 19 21 ar
26 20 21 ar
27 9 25 1
28 10 26 1
29 10 27 1
30 13 28 1
31 13 29 1
32 13 30 1
33 17 31 1
34 20 32 1
35 22 33 1
36 22 34 1
37 22 35 1
38 23 36 1
39 23 37 1
40 23 38 1
41 24 39 1
42 24 40 1
43 24 41 1
@<TRIPOS>MOLECULE
FDBD00281
53 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.1975 0.8553 0.1186 O.3 1 UNK -0.4611
2 O1 -3.9262 -0.3856 1.3106 O.3 1 UNK -0.4646
3 O2 1.4475 1.4611 2.2233 O.2 1 UNK -0.2452
4 O3 -3.6333 -1.4052 -0.7471 O.2 1 UNK -0.2452
5 O4 1.7280 -2.5995 1.9478 O.2 1 UNK -0.3961
6 O5 0.4359 -0.8420 2.1951 O.2 1 UNK -0.1300
7 N -1.6828 2.6716 -0.7372 N.pl3 1 UNK -0.3207
8 N1 0.9212 -1.7569 1.4885 N.4 1 UNK 0.0062
9 C -0.9434 0.1755 0.3810 C.3 1 UNK 0.0528
10 C1 -0.0180 1.3976 0.3618 C.2 1 UNK 0.0652
11 C2 -2.3579 0.4903 -0.1159 C.2 1 UNK 0.0652
12 C3 -0.3466 -0.9311 -0.4403 C.ar 1 UNK -0.0051
13 C4 -0.4110 2.5652 -0.1964 C.2 1 UNK 0.0157
14 C5 -2.6562 1.6881 -0.6679 C.2 1 UNK 0.0157
15 C6 1.2821 1.2501 1.0361 C.2 1 UNK 0.3375
16 C7 0.5439 -1.8417 0.1198 C.ar 1 UNK 0.1257
17 C8 -0.7040 -1.0269 -1.7818 C.ar 1 UNK -0.0555
18 C9 0.4303 3.8086 -0.3014 C.3 1 UNK -0.0260
19 C10 -3.3745 -0.5552 0.0848 C.2 1 UNK 0.3373
20 C11 -3.9952 2.0800 -1.2318 C.3 1 UNK -0.0260
21 C12 4.4555 0.2236 -0.5046 C.3 1 UNK -0.0123
22 C13 3.5226 0.6668 0.6258 C.3 1 UNK 0.0951
23 C14 1.0823 -2.8583 -0.6692 C.ar 1 UNK -0.0313
24 C15 -0.1653 -2.0435 -2.5708 C.ar 1 UNK -0.0613
25 C16 0.7278 -2.9590 -2.0145 C.ar 1 UNK -0.0596
26 C17 5.8508 -0.0718 0.0411 C.3 1 UNK -0.0596
27 C18 4.5297 1.2775 -1.6115 C.3 1 UNK -0.0596
28 C19 -4.9408 -1.3345 1.6560 C.3 1 UNK 0.0820
29 H 1.9872 -2.5581 2.8473 H 1 UNK 0.3292
30 H1 -1.9112 3.5073 -1.2048 H 1 UNK 0.1516
31 H2 -1.0332 -0.1316 1.4021 H 1 UNK 0.0452
32 H3 -1.3650 -0.3485 -2.1914 H 1 UNK 0.0621
33 H4 -0.1311 4.5791 -0.7871 H 1 UNK 0.0290
34 H5 1.3111 3.5963 -0.8706 H 1 UNK 0.0290
35 H6 0.7091 4.1344 0.6789 H 1 UNK 0.0290
36 H7 -3.9467 3.0828 -1.6018 H 1 UNK 0.0290
37 H8 -4.7375 2.0188 -0.4636 H 1 UNK 0.0290
38 H9 -4.2535 1.4170 -2.0309 H 1 UNK 0.0290
39 H10 4.0527 -0.6720 -0.9294 H 1 UNK 0.0328
40 H11 3.5072 -0.0840 1.3880 H 1 UNK 0.0700
41 H12 3.8779 1.5898 1.0342 H 1 UNK 0.0700
42 H13 1.7429 -3.5359 -0.2576 H 1 UNK 0.0640
43 H14 -0.4276 -2.1181 -3.5661 H 1 UNK 0.0618
44 H15 1.1264 -3.7109 -2.5982 H 1 UNK 0.0618
45 H16 6.2625 0.8186 0.4685 H 1 UNK 0.0233
46 H17 6.4809 -0.4097 -0.7549 H 1 UNK 0.0233
47 H18 5.7866 -0.8312 0.7921 H 1 UNK 0.0233
48 H19 4.9303 2.1860 -1.2127 H 1 UNK 0.0233
49 H20 3.5483 1.4594 -1.9971 H 1 UNK 0.0233
50 H21 5.1624 0.9240 -2.3987 H 1 UNK 0.0233
51 H22 -5.3125 -1.1185 2.6358 H 1 UNK 0.0661
52 H23 -4.5265 -2.3209 1.6411 H 1 UNK 0.0661
53 H24 -5.7418 -1.2734 0.9492 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 15 1
2 1 22 1
3 2 19 1
4 2 28 1
5 3 15 2
6 4 19 2
7 5 8 1
8 6 8 2
9 7 13 1
10 7 14 1
11 8 16 1
12 9 10 1
13 9 11 1
14 9 12 1
15 10 13 2
16 10 15 1
17 11 14 2
18 11 19 1
19 12 16 ar
20 12 17 ar
21 13 18 1
22 14 20 1
23 16 23 ar
24 17 24 ar
25 21 22 1
26 21 26 1
27 21 27 1
28 23 25 ar
29 24 25 ar
30 5 29 1
31 7 30 1
32 9 31 1
33 17 32 1
34 18 33 1
35 18 34 1
36 18 35 1
37 20 36 1
38 20 37 1
39 20 38 1
40 21 39 1
41 22 40 1
42 22 41 1
43 23 42 1
44 24 43 1
45 25 44 1
46 26 45 1
47 26 46 1
48 26 47 1
49 27 48 1
50 27 49 1
51 27 50 1
52 28 51 1
53 28 52 1
54 28 53 1
@<TRIPOS>MOLECULE
FDBD00282
45 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -6.1906 -2.9773 -0.1657 Cl 1 UNK -0.0820
2 O 0.2421 -0.5864 0.6290 O.3 1 UNK -0.4218
3 O1 1.6031 -0.3115 2.4452 O.2 1 UNK -0.2262
4 O2 -2.2506 2.2608 -1.6812 O.2 1 UNK -0.2677
5 N 2.3878 -1.4186 0.5589 N.am 1 UNK -0.2573
6 N1 4.6167 -2.1170 -1.0905 N.4 1 UNK 0.2353
7 N2 -1.6669 0.7158 0.0320 N.am 1 UNK -0.2080
8 N3 1.4004 2.2055 1.2531 N.ar 1 UNK -0.2506
9 N4 0.1703 3.6541 -0.8777 N.ar 1 UNK -0.2469
10 N5 -3.7384 0.0721 -0.9110 N.ar 1 UNK -0.2384
11 C 2.1698 -1.9219 -0.7989 C.3 1 UNK 0.0581
12 C1 3.6616 -1.7993 1.1635 C.3 1 UNK 0.0581
13 C2 3.3713 -1.6220 -1.6963 C.3 1 UNK -0.0158
14 C3 4.8304 -1.4977 0.2262 C.3 1 UNK -0.0158
15 C4 -0.5266 0.5784 0.9511 C.3 1 UNK 0.2247
16 C5 1.4240 -0.7357 1.3050 C.2 1 UNK 0.4052
17 C6 5.7548 -1.8565 -1.9710 C.3 1 UNK -0.0430
18 C7 0.2725 1.8067 0.6556 C.ar 1 UNK 0.1311
19 C8 -0.3030 2.5153 -0.3685 C.ar 1 UNK 0.1525
20 C9 -1.5266 1.8497 -0.7927 C.2 1 UNK 0.2753
21 C10 -2.7452 -0.1611 -0.0169 C.ar 1 UNK 0.1309
22 C11 -2.7449 -1.2384 0.8612 C.ar 1 UNK -0.0198
23 C12 1.9106 3.3591 0.7585 C.ar 1 UNK 0.0462
24 C13 1.3114 4.0647 -0.2806 C.ar 1 UNK 0.0465
25 C14 -3.8181 -2.1216 0.8198 C.ar 1 UNK -0.0387
26 C15 -4.7648 -0.8078 -0.9222 C.ar 1 UNK 0.0480
27 C16 -4.8514 -1.9093 -0.0860 C.ar 1 UNK 0.0592
28 H 4.5339 -3.1256 -0.9625 H 1 UNK 0.2032
29 H1 1.3006 -1.4527 -1.2102 H 1 UNK 0.0518
30 H2 2.0374 -2.9826 -0.7512 H 1 UNK 0.0518
31 H3 3.6471 -2.8477 1.3771 H 1 UNK 0.0518
32 H4 3.7929 -1.2330 2.0618 H 1 UNK 0.0518
33 H5 3.2288 -2.0993 -2.6433 H 1 UNK 0.0830
34 H6 3.4493 -0.5620 -1.8194 H 1 UNK 0.0830
35 H7 4.9189 -0.4382 0.1054 H 1 UNK 0.0830
36 H8 5.7253 -1.8997 0.6533 H 1 UNK 0.0830
37 H9 -0.8164 0.4787 1.9763 H 1 UNK 0.1030
38 H10 5.8582 -0.8016 -2.1176 H 1 UNK 0.0778
39 H11 5.5920 -2.3335 -2.9149 H 1 UNK 0.0778
40 H12 6.6469 -2.2437 -1.5248 H 1 UNK 0.0778
41 H13 -1.9686 -1.3791 1.5265 H 1 UNK 0.0652
42 H14 2.7811 3.7305 1.1701 H 1 UNK 0.0845
43 H15 1.7561 4.9364 -0.6085 H 1 UNK 0.0845
44 H16 -3.8475 -2.9314 1.4588 H 1 UNK 0.0634
45 H17 -5.5311 -0.6493 -1.5951 H 1 UNK 0.0845
@<TRIPOS>BOND
1 1 27 1
2 2 15 1
3 2 16 1
4 3 16 2
5 4 20 2
6 5 11 1
7 5 12 1
8 5 16 am
9 6 13 1
10 6 14 1
11 6 17 1
12 7 15 1
13 7 20 am
14 7 21 1
15 8 18 ar
16 8 23 ar
17 9 19 ar
18 9 24 ar
19 10 21 ar
20 10 26 ar
21 11 13 1
22 12 14 1
23 15 18 1
24 18 19 ar
25 19 20 1
26 21 22 ar
27 22 25 ar
28 23 24 ar
29 25 27 ar
30 26 27 ar
31 6 28 1
32 11 29 1
33 11 30 1
34 12 31 1
35 12 32 1
36 13 33 1
37 13 34 1
38 14 35 1
39 14 36 1
40 15 37 1
41 17 38 1
42 17 39 1
43 17 40 1
44 22 41 1
45 23 42 1
46 24 43 1
47 25 44 1
48 26 45 1
@<TRIPOS>MOLECULE
FDBD00283
164 168 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -2.0623 -8.7517 0.0824 C.3 1 UNK 0.0998
2 C1 19.1957 -8.9344 1.1677 C.3 1 UNK 0.0013
3 C2 18.9851 -8.5642 -0.3178 C.3 1 UNK 0.1034
4 N 17.9499 -9.3831 -0.9284 N.am 1 UNK -0.3024
5 C3 16.7063 -9.3933 -0.4069 C.2 1 UNK 0.2308
6 C4 15.6947 -10.2307 -1.1311 C.3 1 UNK 0.0882
7 N1 14.5245 -9.4223 -1.4185 N.am 1 UNK -0.3051
8 C5 13.4596 -9.5030 -0.5963 C.2 1 UNK 0.2363
9 C6 12.2863 -8.6164 -0.9210 C.3 1 UNK 0.1252
10 N2 11.0929 -9.1448 -0.2775 N.am 1 UNK -0.3003
11 C7 9.8765 -8.6353 -0.5644 C.2 1 UNK 0.2343
12 C8 8.7067 -9.3133 0.0981 C.3 1 UNK 0.1034
13 C9 8.5322 -10.7498 -0.4403 C.3 1 UNK -0.0007
14 C10 9.8017 -11.5608 -0.2063 C.ar 1 UNK -0.0449
15 C11 10.5839 -11.9495 -1.2962 C.ar 1 UNK -0.0550
16 C12 11.7947 -12.6112 -1.0809 C.ar 1 UNK -0.0169
17 C13 12.2213 -12.9037 0.2189 C.ar 1 UNK 0.1547
18 C14 11.4009 -12.5694 1.3000 C.ar 1 UNK -0.0169
19 C15 10.1905 -11.9043 1.0908 C.ar 1 UNK -0.0550
20 O 13.4524 -13.5194 0.4587 O.3 1 UNK -0.3605
21 N3 7.4812 -8.5659 -0.1283 N.am 1 UNK -0.3022
22 C16 6.3635 -8.9163 0.5390 C.2 1 UNK 0.2343
23 C17 5.1312 -8.1128 0.2329 C.3 1 UNK 0.1045
24 N4 3.9537 -8.7265 0.8230 N.am 1 UNK -0.3021
25 C18 2.7732 -8.6279 0.1811 C.2 1 UNK 0.2340
26 C19 1.5958 -9.2708 0.8582 C.3 1 UNK 0.0999
27 N5 0.3511 -8.8564 0.2324 N.am 1 UNK -0.3025
28 C20 -0.8207 -9.1852 0.8109 C.2 1 UNK 0.2340
29 O1 -0.9070 -9.8026 1.8607 O.2 1 UNK -0.2738
30 C21 1.7475 -10.8054 0.8304 C.3 1 UNK -0.0177
31 C22 1.5167 -11.3377 -0.5974 C.3 1 UNK 0.0259
32 C23 0.4432 -12.3871 -0.5791 C.2 1 UNK 0.2106
33 N6 -0.7890 -12.0084 -0.1954 N.am 1 UNK -0.3293
34 O2 0.7105 -13.5313 -0.9074 O.2 1 UNK -0.2760
35 O3 2.6291 -8.0555 -0.8876 O.2 1 UNK -0.2738
36 C24 5.3106 -6.6778 0.7645 C.3 1 UNK 0.0138
37 C25 4.1979 -5.7995 0.2712 C.2 1 UNK 0.0440
38 O4 3.2057 -5.6231 1.0273 O.co2 1 UNK -0.5497
39 O5 4.3182 -5.2742 -0.8675 O.co2 1 UNK -0.5497
40 O6 6.3157 -9.8299 1.3476 O.2 1 UNK -0.2738
41 O7 9.6961 -7.6876 -1.3127 O.2 1 UNK -0.2738
42 C26 12.5705 -7.1771 -0.4382 C.3 1 UNK 0.0792
43 C27 12.7505 -7.1450 1.0920 C.3 1 UNK -0.0367
44 O8 13.7458 -6.6552 -1.0660 O.3 1 UNK -0.3897
45 O9 13.4153 -10.2432 0.3735 O.2 1 UNK -0.2737
46 O10 16.3737 -8.7723 0.5899 O.2 1 UNK -0.2741
47 C28 18.7294 -7.0947 -0.5308 C.2 1 UNK 0.2343
48 N7 19.5910 -6.2595 0.0799 N.am 1 UNK -0.3024
49 O11 17.7955 -6.7221 -1.2229 O.2 1 UNK -0.2738
50 C29 19.4468 -4.8233 -0.0498 C.3 1 UNK 0.1002
51 C30 18.3987 -4.3159 0.9624 C.3 1 UNK -0.0169
52 C31 16.9868 -4.3799 0.3505 C.3 1 UNK -0.0044
53 S 16.0745 -5.7319 1.1536 S.3 1 UNK -0.1641
54 C32 16.0060 -5.0519 2.8374 C.3 1 UNK -0.0181
55 C33 20.8021 -4.2359 0.2324 C.2 1 UNK 0.2340
56 N8 21.7927 -4.6278 -0.5938 N.am 1 UNK -0.3021
57 C34 23.1411 -4.1324 -0.3739 C.3 1 UNK 0.1045
58 C35 24.1221 -4.8883 -1.2918 C.3 1 UNK 0.0138
59 C36 25.5433 -4.5549 -0.9382 C.2 1 UNK 0.0440
60 O12 26.1871 -3.8098 -1.7242 O.co2 1 UNK -0.5497
61 O13 26.0227 -5.0399 0.1210 O.co2 1 UNK -0.5497
62 C37 23.2306 -2.6519 -0.6245 C.2 1 UNK 0.2343
63 O14 20.9670 -3.4622 1.1625 O.2 1 UNK -0.2738
64 O15 22.3331 -2.0708 -1.2139 O.2 1 UNK -0.2738
65 N9 24.3362 -2.0390 -0.1592 N.am 1 UNK -0.3022
66 C38 24.4890 -0.6115 -0.3671 C.3 1 UNK 0.1031
67 C39 23.5937 0.1514 0.6298 C.3 1 UNK -0.0007
68 C40 25.9400 -0.2425 -0.2287 C.2 1 UNK 0.2311
69 O16 26.3127 0.5343 0.6356 O.2 1 UNK -0.2740
70 N10 26.7870 -0.8129 -1.1040 N.am 1 UNK -0.3278
71 C41 23.3895 1.5807 0.1414 C.ar 1 UNK -0.0451
72 C42 22.5299 1.8362 -0.9301 C.ar 1 UNK -0.0585
73 C43 22.3455 3.1463 -1.3792 C.ar 1 UNK -0.0615
74 C44 23.0202 4.2003 -0.7574 C.ar 1 UNK -0.0617
75 C45 23.8789 3.9438 0.3148 C.ar 1 UNK -0.0615
76 C46 24.0617 2.6344 0.7663 C.ar 1 UNK -0.0585
77 N11 -3.2345 -9.3604 0.6797 N.am 1 UNK -0.3040
78 C47 -2.0391 -9.3334 -1.3487 C.3 1 UNK -0.0177
79 C48 -3.8443 -10.2609 -0.1056 C.2 1 UNK 0.2137
80 C49 -3.1514 -10.4004 -1.4265 C.3 1 UNK 0.0261
81 O17 -4.8415 -10.8986 0.1897 O.2 1 UNK -0.2758
82 C50 20.4023 -8.1923 1.7364 C.3 1 UNK -0.0201
83 C51 20.4469 -7.5075 2.9544 C.3 1 UNK 0.0060
84 N12 21.6774 -6.9592 3.0517 N.4 1 UNK -0.3604
85 C52 22.4210 -7.2707 1.9747 C.3 1 UNK 0.0467
86 C53 23.7345 -6.9280 1.6529 C.3 1 UNK -0.0378
87 C54 24.2442 -7.4271 0.4490 C.3 1 UNK -0.0598
88 C55 23.4608 -8.2150 -0.4050 C.3 1 UNK -0.0611
89 C56 21.6486 -8.0557 1.1302 C.3 1 UNK 0.0029
90 C57 22.1420 -8.5493 -0.0779 C.3 1 UNK -0.0523
91 S1 14.3170 -13.9962 -0.8571 S.3 1 UNK 0.0425
92 O18 13.5674 -15.0113 -1.6022 O.3 1 UNK -0.2589
93 O19 15.5725 -14.5669 -0.4102 O.2 1 UNK -0.3360
94 O20 14.5935 -12.8640 -1.7203 O.2 1 UNK -0.3360
95 H -2.0941 -7.6826 0.1116 H 1 UNK 0.0595
96 H1 18.3224 -8.6663 1.7249 H 1 UNK 0.0337
97 H2 19.3704 -9.9875 1.2410 H 1 UNK 0.0337
98 H3 19.9088 -8.7782 -0.8137 H 1 UNK 0.0598
99 H4 18.1567 -9.9291 -1.7211 H 1 UNK 0.1495
100 H5 15.4139 -11.0620 -0.5188 H 1 UNK 0.0558
101 H6 16.1157 -10.5921 -2.0460 H 1 UNK 0.0558
102 H7 14.5087 -8.8249 -2.2009 H 1 UNK 0.1492
103 H8 12.1304 -8.5947 -1.9794 H 1 UNK 0.0621
104 H9 11.1735 -9.8799 0.3724 H 1 UNK 0.1496
105 H10 8.9063 -9.3514 1.1486 H 1 UNK 0.0598
106 H11 8.3267 -10.7109 -1.4897 H 1 UNK 0.0336
107 H12 7.7201 -11.2183 0.0753 H 1 UNK 0.0336
108 H13 10.2680 -11.7483 -2.2578 H 1 UNK 0.0621
109 H14 12.3787 -12.8863 -1.8861 H 1 UNK 0.0655
110 H15 11.6913 -12.8156 2.2592 H 1 UNK 0.0655
111 H16 9.5851 -11.6673 1.8923 H 1 UNK 0.0621
112 H17 7.4674 -7.8123 -0.7617 H 1 UNK 0.1495
113 H18 4.9911 -8.0842 -0.8275 H 1 UNK 0.0598
114 H19 4.0176 -9.2075 1.6796 H 1 UNK 0.1495
115 H20 1.5668 -8.9507 1.8788 H 1 UNK 0.0595
116 H21 0.3640 -8.3405 -0.6060 H 1 UNK 0.1495
117 H22 1.0291 -11.2435 1.4913 H 1 UNK 0.0292
118 H23 2.7375 -11.0639 1.1434 H 1 UNK 0.0292
119 H24 2.4249 -11.7644 -0.9690 H 1 UNK 0.0359
120 H25 1.2128 -10.5311 -1.2314 H 1 UNK 0.0359
121 H26 -0.9590 -11.0733 0.0613 H 1 UNK 0.1449
122 H27 -1.5210 -12.6663 -0.1712 H 1 UNK 0.1449
123 H28 6.2466 -6.2884 0.4220 H 1 UNK 0.0348
124 H29 5.2923 -6.6969 1.8342 H 1 UNK 0.0348
125 H30 11.7318 -6.5694 -0.7069 H 1 UNK 0.0614
126 H31 13.5885 -7.7516 1.3654 H 1 UNK 0.0255
127 H32 11.8674 -7.5235 1.5630 H 1 UNK 0.0255
128 H33 12.9206 -6.1376 1.4101 H 1 UNK 0.0255
129 H34 14.5103 -7.2019 -0.8263 H 1 UNK 0.2099
130 H35 20.3267 -6.6283 0.6202 H 1 UNK 0.1495
131 H36 19.1108 -4.5395 -1.0252 H 1 UNK 0.0595
132 H37 18.6236 -3.3033 1.2251 H 1 UNK 0.0296
133 H38 18.4281 -4.9368 1.8333 H 1 UNK 0.0296
134 H39 17.0567 -4.5656 -0.7009 H 1 UNK 0.0377
135 H40 16.4775 -3.4513 0.5028 H 1 UNK 0.0377
136 H41 15.4863 -5.7345 3.4768 H 1 UNK 0.0340
137 H42 15.4907 -4.1143 2.8227 H 1 UNK 0.0340
138 H43 17.0006 -4.9066 3.2041 H 1 UNK 0.0340
139 H44 21.6045 -5.2434 -1.3387 H 1 UNK 0.1495
140 H45 23.4011 -4.3039 0.6498 H 1 UNK 0.0598
141 H46 23.9382 -4.6092 -2.3082 H 1 UNK 0.0348
142 H47 23.9730 -5.9400 -1.1631 H 1 UNK 0.0348
143 H48 25.0300 -2.5521 0.3148 H 1 UNK 0.1495
144 H49 24.1769 -0.3387 -1.3535 H 1 UNK 0.0598
145 H50 24.0636 0.1670 1.5910 H 1 UNK 0.0336
146 H51 22.6453 -0.3385 0.7033 H 1 UNK 0.0336
147 H52 26.4448 -1.4346 -1.7863 H 1 UNK 0.1450
148 H53 27.7492 -0.6087 -1.0624 H 1 UNK 0.1450
149 H54 22.0316 1.0579 -1.3894 H 1 UNK 0.0620
150 H55 21.7107 3.3357 -2.1705 H 1 UNK 0.0618
151 H56 22.8844 5.1678 -1.0899 H 1 UNK 0.0618
152 H57 24.3782 4.7219 0.7733 H 1 UNK 0.0618
153 H58 24.6927 2.4455 1.5608 H 1 UNK 0.0620
154 H59 -3.5549 -9.1329 1.5824 H 1 UNK 0.1494
155 H60 -1.0876 -9.7808 -1.5471 H 1 UNK 0.0292
156 H61 -2.2004 -8.5635 -2.0740 H 1 UNK 0.0292
157 H62 -2.7372 -11.3802 -1.5420 H 1 UNK 0.0359
158 H63 -3.8060 -10.2673 -2.2624 H 1 UNK 0.0359
159 H64 19.6852 -7.4348 3.6469 H 1 UNK 0.0810
160 H65 21.9872 -6.4079 3.8063 H 1 UNK 0.1653
161 H66 24.3045 -6.3333 2.2746 H 1 UNK 0.0638
162 H67 25.2179 -7.2103 0.1844 H 1 UNK 0.0618
163 H68 23.8642 -8.5551 -1.2919 H 1 UNK 0.0618
164 H69 21.5620 -9.1331 -0.7006 H 1 UNK 0.0624
@<TRIPOS>BOND
1 28 1 1
2 2 82 1
3 3 2 1
4 3 47 1
5 4 3 1
6 5 4 am
7 6 5 1
8 7 6 1
9 8 7 am
10 9 8 1
11 10 9 1
12 11 10 am
13 12 11 1
14 12 13 1
15 13 14 1
16 14 15 ar
17 15 16 ar
18 16 17 ar
19 18 17 ar
20 14 19 ar
21 19 18 ar
22 17 20 1
23 20 91 1
24 21 12 1
25 22 21 am
26 23 22 1
27 23 36 1
28 24 23 1
29 25 24 am
30 26 25 1
31 26 30 1
32 27 26 1
33 28 27 am
34 28 29 2
35 30 31 1
36 31 32 1
37 32 33 am
38 32 34 2
39 25 35 2
40 36 37 1
41 37 38 ar
42 37 39 ar
43 22 40 2
44 11 41 2
45 9 42 1
46 42 43 1
47 42 44 1
48 8 45 2
49 5 46 2
50 47 48 am
51 47 49 2
52 48 50 1
53 50 51 1
54 51 52 1
55 52 53 1
56 53 54 1
57 50 55 1
58 55 56 am
59 56 57 1
60 57 62 1
61 57 58 1
62 58 59 1
63 59 60 ar
64 59 61 ar
65 55 63 2
66 62 64 2
67 62 65 am
68 65 66 1
69 66 67 1
70 66 68 1
71 68 69 2
72 68 70 am
73 67 71 1
74 71 72 ar
75 72 73 ar
76 73 74 ar
77 74 75 ar
78 71 76 ar
79 76 75 ar
80 1 77 1
81 1 78 1
82 77 79 am
83 79 81 2
84 78 80 1
85 80 79 1
86 82 83 1
87 83 84 1
88 84 85 1
89 85 86 1
90 86 87 1
91 87 88 1
92 82 89 1
93 89 85 1
94 88 90 1
95 90 89 1
96 91 92 1
97 91 93 2
98 91 94 2
99 1 95 1
100 2 96 1
101 2 97 1
102 3 98 1
103 4 99 1
104 6 100 1
105 6 101 1
106 7 102 1
107 9 103 1
108 10 104 1
109 12 105 1
110 13 106 1
111 13 107 1
112 15 108 1
113 16 109 1
114 18 110 1
115 19 111 1
116 21 112 1
117 23 113 1
118 24 114 1
119 26 115 1
120 27 116 1
121 30 117 1
122 30 118 1
123 31 119 1
124 31 120 1
125 33 121 1
126 33 122 1
127 36 123 1
128 36 124 1
129 42 125 1
130 43 126 1
131 43 127 1
132 43 128 1
133 44 129 1
134 48 130 1
135 50 131 1
136 51 132 1
137 51 133 1
138 52 134 1
139 52 135 1
140 54 136 1
141 54 137 1
142 54 138 1
143 56 139 1
144 57 140 1
145 58 141 1
146 58 142 1
147 65 143 1
148 66 144 1
149 67 145 1
150 67 146 1
151 70 147 1
152 70 148 1
153 72 149 1
154 73 150 1
155 74 151 1
156 75 152 1
157 76 153 1
158 77 154 1
159 78 155 1
160 78 156 1
161 80 157 1
162 80 158 1
163 83 159 1
164 84 160 1
165 86 161 1
166 87 162 1
167 88 163 1
168 90 164 1
@<TRIPOS>MOLECULE
FDBD00284
36 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.0909 4.4620 0.7689 Cl 1 UNK -0.0835
2 N 2.1620 -0.4252 -0.0813 N.ar 1 UNK -0.1243
3 N1 -0.2989 -1.7860 1.1063 N.2 1 UNK -0.2700
4 N2 3.0015 -2.4389 0.2274 N.ar 1 UNK -0.2191
5 N3 3.7929 -1.7788 -0.6808 N.ar 1 UNK -0.1078
6 C 1.3321 0.7097 0.0534 C.ar 1 UNK 0.2256
7 C1 -0.0050 0.6054 0.4847 C.ar 1 UNK 0.0736
8 C2 2.0459 -1.6148 0.6017 C.ar 1 UNK 0.3032
9 C3 -0.7501 -0.6943 0.5880 C.2 1 UNK 0.0797
10 C4 1.0394 -1.8310 1.6634 C.3 1 UNK 0.1443
11 C5 3.2978 -0.5720 -0.8347 C.ar 1 UNK 0.3005
12 C6 1.8786 1.9745 -0.2185 C.ar 1 UNK 0.0123
13 C7 -0.7379 1.7819 0.7206 C.ar 1 UNK -0.0279
14 C8 -2.1293 -0.7614 0.0193 C.ar 1 UNK 0.0007
15 C9 1.1264 3.1295 -0.0026 C.ar 1 UNK -0.0371
16 C10 -0.1733 3.0345 0.4816 C.ar 1 UNK 0.0420
17 C11 3.8208 0.3867 -1.8304 C.3 1 UNK 0.0425
18 C12 -2.4604 0.0363 -1.0675 C.ar 1 UNK -0.0526
19 C13 -3.0611 -1.6211 0.5848 C.ar 1 UNK -0.0526
20 C14 -3.7485 -0.0266 -1.5989 C.ar 1 UNK -0.0611
21 C15 -4.3492 -1.6840 0.0532 C.ar 1 UNK -0.0611
22 C16 -4.6928 -0.8867 -1.0387 C.ar 1 UNK -0.0617
23 H 3.1267 -3.3633 0.5421 H 1 UNK 0.1947
24 H1 1.2019 -2.7877 2.1141 H 1 UNK 0.0637
25 H2 1.1367 -1.0583 2.3972 H 1 UNK 0.0637
26 H3 2.8422 2.0500 -0.5801 H 1 UNK 0.0684
27 H4 -1.7051 1.7177 1.0748 H 1 UNK 0.0641
28 H5 1.5354 4.0557 -0.2026 H 1 UNK 0.0634
29 H6 3.2647 1.2990 -1.7734 H 1 UNK 0.0354
30 H7 3.7238 -0.0294 -2.8114 H 1 UNK 0.0354
31 H8 4.8525 0.5846 -1.6273 H 1 UNK 0.0354
32 H9 -1.7587 0.6712 -1.4792 H 1 UNK 0.0624
33 H10 -2.8027 -2.2093 1.3925 H 1 UNK 0.0624
34 H11 -4.0028 0.5633 -2.4066 H 1 UNK 0.0618
35 H12 -5.0480 -2.3204 0.4677 H 1 UNK 0.0618
36 H13 -5.6458 -0.9333 -1.4320 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 16 1
2 2 6 1
3 2 8 ar
4 2 11 ar
5 3 9 2
6 3 10 1
7 4 5 ar
8 4 8 ar
9 5 11 ar
10 6 7 ar
11 6 12 ar
12 7 9 1
13 7 13 ar
14 8 10 1
15 9 14 1
16 11 17 1
17 12 15 ar
18 13 16 ar
19 14 18 ar
20 14 19 ar
21 15 16 ar
22 18 20 ar
23 19 21 ar
24 20 22 ar
25 21 22 ar
26 4 23 1
27 10 24 1
28 10 25 1
29 12 26 1
30 13 27 1
31 15 28 1
32 17 29 1
33 17 30 1
34 17 31 1
35 18 32 1
36 19 33 1
37 20 34 1
38 21 35 1
39 22 36 1
@<TRIPOS>MOLECULE
FDBD00285
39 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br 5.8682 0.2521 -0.1514 Br 1 UNK -0.0503
2 N -2.8348 1.9868 -0.2824 N.4 1 UNK 0.2309
3 N1 -0.6193 -1.6812 1.0494 N.ar 1 UNK -0.2593
4 C -0.2988 0.4473 -0.0603 C.3 1 UNK 0.0312
5 C1 -0.8619 1.3790 1.0449 C.3 1 UNK -0.0003
6 C2 -2.3916 1.4742 1.0098 C.3 1 UNK -0.0315
7 C3 1.2261 0.3991 -0.0840 C.ar 1 UNK -0.0382
8 C4 -0.8946 -0.9547 -0.0403 C.ar 1 UNK 0.0488
9 C5 1.8644 0.1728 -1.2839 C.ar 1 UNK -0.0569
10 C6 1.9122 0.5835 1.0966 C.ar 1 UNK -0.0569
11 C7 -1.6478 -1.3538 -1.1139 C.ar 1 UNK -0.0398
12 C8 -2.3141 3.3361 -0.5068 C.3 1 UNK -0.0433
13 C9 -4.2962 1.9861 -0.3626 C.3 1 UNK -0.0433
14 C10 3.2585 0.1288 -1.3041 C.ar 1 UNK -0.0475
15 C11 3.3063 0.5397 1.0762 C.ar 1 UNK -0.0475
16 C12 -2.1771 -2.6386 -1.0647 C.ar 1 UNK -0.0586
17 C13 3.9794 0.3123 -0.1242 C.ar 1 UNK 0.0179
18 C14 -1.1505 -2.9243 1.0616 C.ar 1 UNK 0.0279
19 C15 -1.9285 -3.4453 0.0402 C.ar 1 UNK -0.0436
20 H -2.4701 1.3735 -1.0113 H 1 UNK 0.2028
21 H1 -0.6153 0.9005 -0.9764 H 1 UNK 0.0414
22 H2 -0.4540 2.3587 0.9084 H 1 UNK 0.0326
23 H3 -0.5837 0.9652 1.9916 H 1 UNK 0.0326
24 H4 -2.8100 0.5020 1.1668 H 1 UNK 0.0814
25 H5 -2.7178 2.1409 1.7805 H 1 UNK 0.0814
26 H6 1.3215 0.0384 -2.1512 H 1 UNK 0.0621
27 H7 1.4043 0.7509 1.9792 H 1 UNK 0.0621
28 H8 -1.8139 -0.7308 -1.9197 H 1 UNK 0.0636
29 H9 -2.6878 3.9931 0.2505 H 1 UNK 0.0777
30 H10 -2.6288 3.6845 -1.4683 H 1 UNK 0.0777
31 H11 -1.2450 3.3171 -0.4667 H 1 UNK 0.0777
32 H12 -4.6954 2.6258 0.3966 H 1 UNK 0.0777
33 H13 -4.6609 0.9906 -0.2182 H 1 UNK 0.0777
34 H14 -4.6008 2.3414 -1.3248 H 1 UNK 0.0777
35 H15 3.7566 -0.0395 -2.1921 H 1 UNK 0.0629
36 H16 3.8397 0.6755 1.9492 H 1 UNK 0.0629
37 H17 -2.7523 -2.9921 -1.8452 H 1 UNK 0.0619
38 H18 -0.9651 -3.5220 1.8822 H 1 UNK 0.0829
39 H19 -2.3114 -4.4019 0.0977 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 17 1
2 2 6 1
3 2 12 1
4 2 13 1
5 3 8 ar
6 3 18 ar
7 4 5 1
8 4 7 1
9 4 8 1
10 5 6 1
11 7 9 ar
12 7 10 ar
13 8 11 ar
14 9 14 ar
15 10 15 ar
16 11 16 ar
17 14 17 ar
18 15 17 ar
19 16 19 ar
20 18 19 ar
21 2 20 1
22 4 21 1
23 5 22 1
24 5 23 1
25 6 24 1
26 6 25 1
27 9 26 1
28 10 27 1
29 11 28 1
30 12 29 1
31 12 30 1
32 12 31 1
33 13 32 1
34 13 33 1
35 13 34 1
36 14 35 1
37 15 36 1
38 16 37 1
39 18 38 1
40 19 39 1
@<TRIPOS>MOLECULE
FDBD00286
58 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -4.9861 2.6950 -0.0231 N.pl3 1 UNK -0.3360
2 N1 4.9744 2.7144 0.0243 N.pl3 1 UNK -0.3360
3 N2 0.0126 -5.4284 0.0005 N.2 1 UNK -0.3767
4 C -0.0006 0.0270 -0.0010 C.2 1 UNK -0.0036
5 C1 -1.3113 0.7286 -0.0070 C.ar 1 UNK -0.0166
6 C2 1.3071 0.7336 0.0058 C.ar 1 UNK -0.0166
7 C3 0.0027 -1.3164 -0.0011 C.2 1 UNK -0.0166
8 C4 -1.8919 1.0434 -1.2175 C.ar 1 UNK -0.0522
9 C5 1.8866 1.0493 1.2168 C.ar 1 UNK -0.0522
10 C6 -1.9035 1.0415 1.1984 C.ar 1 UNK -0.0522
11 C7 1.8983 1.0504 -1.1991 C.ar 1 UNK -0.0522
12 C8 -1.2533 -2.0511 -0.0066 C.2 1 UNK -0.0521
13 C9 1.2622 -2.0450 0.0046 C.2 1 UNK -0.0521
14 C10 -3.7425 2.0297 -0.0177 C.ar 1 UNK 0.0292
15 C11 3.7334 2.0443 0.0182 C.ar 1 UNK 0.0292
16 C12 0.0094 -4.1444 0.0004 C.2 1 UNK 0.0374
17 C13 -3.1217 1.7016 -1.2229 C.ar 1 UNK -0.0401
18 C14 3.1139 1.7122 1.2230 C.ar 1 UNK -0.0401
19 C15 -3.1334 1.6997 1.1930 C.ar 1 UNK -0.0401
20 C16 3.1256 1.7133 -1.1929 C.ar 1 UNK -0.0401
21 C17 -1.2724 -3.3910 -0.0056 C.2 1 UNK -0.0379
22 C18 1.2876 -3.3849 0.0055 C.2 1 UNK -0.0379
23 C19 -5.9388 2.4786 1.0477 C.3 1 UNK 0.0004
24 C20 -5.3333 3.5930 -1.1064 C.3 1 UNK 0.0004
25 C21 5.9279 2.5031 -1.0466 C.3 1 UNK 0.0004
26 C22 5.3181 3.6125 1.1088 C.3 1 UNK 0.0004
27 C23 1.2809 -6.2019 0.0054 C.3 1 UNK 0.0069
28 C24 -1.2519 -6.2081 -0.0046 C.3 1 UNK 0.0069
29 H -1.4247 0.7963 -2.1039 H 1 UNK 0.0624
30 H1 1.4204 0.7995 2.1029 H 1 UNK 0.0624
31 H2 -1.4448 0.7931 2.0889 H 1 UNK 0.0624
32 H3 1.4407 0.8014 -2.0899 H 1 UNK 0.0624
33 H4 -2.1448 -1.5313 -0.0114 H 1 UNK 0.0624
34 H5 2.1512 -1.5209 0.0080 H 1 UNK 0.0624
35 H6 -3.5723 1.9458 -2.1186 H 1 UNK 0.0636
36 H7 3.5636 1.9570 2.1190 H 1 UNK 0.0636
37 H8 -3.5926 1.9425 2.0847 H 1 UNK 0.0636
38 H9 3.5839 1.9589 -2.0843 H 1 UNK 0.0636
39 H10 -2.1718 -3.8971 -0.0090 H 1 UNK 0.0638
40 H11 2.1893 -3.8868 0.0097 H 1 UNK 0.0638
41 H12 -5.5265 1.7936 1.7589 H 1 UNK 0.0428
42 H13 -6.8428 2.0727 0.6441 H 1 UNK 0.0428
43 H14 -6.1503 3.4098 1.5305 H 1 UNK 0.0428
44 H15 -4.5246 3.6377 -1.8057 H 1 UNK 0.0428
45 H16 -5.5195 4.5707 -0.7135 H 1 UNK 0.0428
46 H17 -6.2121 3.2336 -1.5998 H 1 UNK 0.0428
47 H18 5.5184 1.8174 -1.7586 H 1 UNK 0.0428
48 H19 6.8335 2.1002 -0.6435 H 1 UNK 0.0428
49 H20 6.1357 3.4357 -1.5283 H 1 UNK 0.0428
50 H21 4.5093 3.6532 1.8081 H 1 UNK 0.0428
51 H22 5.5005 4.5914 0.7171 H 1 UNK 0.0428
52 H23 6.1983 3.2559 1.6018 H 1 UNK 0.0428
53 H24 2.1107 -5.5263 0.0088 H 1 UNK 0.0451
54 H25 1.3262 -6.8181 -0.8682 H 1 UNK 0.0451
55 H26 1.3193 -6.8184 0.8791 H 1 UNK 0.0451
56 H27 -2.0850 -5.5366 -0.0078 H 1 UNK 0.0451
57 H28 -1.2942 -6.8248 0.8688 H 1 UNK 0.0451
58 H29 -1.2873 -6.8245 -0.8785 H 1 UNK 0.0451
@<TRIPOS>BOND
1 1 14 1
2 1 23 1
3 1 24 1
4 2 15 1
5 2 25 1
6 2 26 1
7 3 16 2
8 3 27 1
9 3 28 1
10 4 5 1
11 4 6 1
12 4 7 2
13 5 8 ar
14 5 10 ar
15 6 9 ar
16 6 11 ar
17 7 12 1
18 7 13 1
19 8 17 ar
20 9 18 ar
21 10 19 ar
22 11 20 ar
23 12 21 2
24 13 22 2
25 14 17 ar
26 14 19 ar
27 15 18 ar
28 15 20 ar
29 16 21 1
30 16 22 1
31 8 29 1
32 9 30 1
33 10 31 1
34 11 32 1
35 12 33 1
36 13 34 1
37 17 35 1
38 18 36 1
39 19 37 1
40 20 38 1
41 21 39 1
42 22 40 1
43 23 41 1
44 23 42 1
45 23 43 1
46 24 44 1
47 24 45 1
48 24 46 1
49 25 47 1
50 25 48 1
51 25 49 1
52 26 50 1
53 26 51 1
54 26 52 1
55 27 53 1
56 27 54 1
57 27 55 1
58 28 56 1
59 28 57 1
60 28 58 1
@<TRIPOS>MOLECULE
FDBD00287
42 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 1.7518 4.0271 1.4608 Cl 1 UNK -0.0835
2 O -2.1321 0.6145 -1.3360 O.3 1 UNK -0.4508
3 N 1.5240 -1.0168 -0.3990 N.pl3 1 UNK -0.2096
4 N1 4.3442 -1.3774 -0.2002 N.4 1 UNK 0.2384
5 N2 -0.6883 -1.5923 -0.1322 N.2 1 UNK -0.0376
6 C 2.4193 -0.2564 -1.2701 C.3 1 UNK 0.1204
7 C1 2.0640 -2.2869 0.0841 C.3 1 UNK 0.1204
8 C2 3.7819 -0.0787 -0.5975 C.3 1 UNK 0.0049
9 C3 3.4344 -2.0656 0.7271 C.3 1 UNK 0.0049
10 C4 0.2226 -0.6572 -0.2013 C.2 1 UNK 0.3252
11 C5 5.6623 -1.2025 0.4082 C.3 1 UNK -0.0428
12 C6 -0.0611 0.8035 -0.0841 C.ar 1 UNK 0.1091
13 C7 -1.1985 1.3677 -0.6675 C.ar 1 UNK 0.1436
14 C8 -2.0526 -1.3452 0.0798 C.ar 1 UNK 0.2183
15 C9 0.8503 1.6348 0.5795 C.ar 1 UNK -0.0249
16 C10 -2.7603 -0.3035 -0.5290 C.ar 1 UNK 0.1789
17 C11 -1.4088 2.7488 -0.6243 C.ar 1 UNK -0.0171
18 C12 0.6285 3.0122 0.6415 C.ar 1 UNK 0.0420
19 C13 -0.4962 3.5693 0.0356 C.ar 1 UNK -0.0399
20 C14 -2.7669 -2.2476 0.8793 C.ar 1 UNK -0.0071
21 C15 -4.1422 -0.1693 -0.3637 C.ar 1 UNK -0.0150
22 C16 -4.1442 -2.1079 1.0670 C.ar 1 UNK -0.0574
23 C17 -4.8321 -1.0707 0.4422 C.ar 1 UNK -0.0580
24 H 4.4517 -1.9529 -1.0355 H 1 UNK 0.2033
25 H1 1.9921 0.7053 -1.4637 H 1 UNK 0.0780
26 H2 2.5492 -0.7888 -2.1891 H 1 UNK 0.0780
27 H3 2.1642 -2.9643 -0.7381 H 1 UNK 0.0780
28 H4 1.3969 -2.6958 0.8139 H 1 UNK 0.0780
29 H5 4.4513 0.3980 -1.2828 H 1 UNK 0.0852
30 H6 3.6547 0.5213 0.2793 H 1 UNK 0.0852
31 H7 3.3159 -1.4701 1.6081 H 1 UNK 0.0852
32 H8 3.8542 -3.0185 0.9736 H 1 UNK 0.0852
33 H9 5.5719 -0.6003 1.2881 H 1 UNK 0.0778
34 H10 6.3156 -0.7202 -0.2886 H 1 UNK 0.0778
35 H11 6.0639 -2.1590 0.6703 H 1 UNK 0.0778
36 H12 1.6882 1.2282 1.0239 H 1 UNK 0.0642
37 H13 -2.2383 3.1600 -1.0802 H 1 UNK 0.0655
38 H14 -0.6529 4.5885 0.0757 H 1 UNK 0.0633
39 H15 -2.2681 -3.0270 1.3362 H 1 UNK 0.0662
40 H16 -4.6488 0.5950 -0.8373 H 1 UNK 0.0656
41 H17 -4.6525 -2.7741 1.6694 H 1 UNK 0.0619
42 H18 -5.8504 -0.9706 0.5762 H 1 UNK 0.0619
@<TRIPOS>BOND
1 1 18 1
2 2 13 1
3 2 16 1
4 3 6 1
5 3 7 1
6 3 10 1
7 4 8 1
8 4 9 1
9 4 11 1
10 5 10 2
11 5 14 1
12 6 8 1
13 7 9 1
14 10 12 1
15 12 13 ar
16 12 15 ar
17 13 17 ar
18 14 16 ar
19 14 20 ar
20 15 18 ar
21 16 21 ar
22 17 19 ar
23 18 19 ar
24 20 22 ar
25 21 23 ar
26 22 23 ar
27 4 24 1
28 6 25 1
29 6 26 1
30 7 27 1
31 7 28 1
32 8 29 1
33 8 30 1
34 9 31 1
35 9 32 1
36 11 33 1
37 11 34 1
38 11 35 1
39 15 36 1
40 17 37 1
41 19 38 1
42 20 39 1
43 21 40 1
44 22 41 1
45 23 42 1
@<TRIPOS>MOLECULE
FDBD00288
46 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br 4.1332 3.1290 -0.1507 Br 1 UNK -0.0465
2 O 0.1470 -1.1393 -1.4015 O.2 1 UNK -0.2699
3 O1 1.3225 1.8985 -0.6221 O.3 1 UNK -0.4931
4 O2 2.3616 -2.6006 0.6318 O.3 1 UNK -0.4942
5 N -4.1234 -0.1277 0.2147 N.4 1 UNK 0.2383
6 N1 -0.4507 -0.6463 0.7856 N.am 1 UNK -0.3058
7 C -2.6848 0.1704 0.2461 C.3 1 UNK -0.0048
8 C1 -2.6011 1.3235 1.2487 C.3 1 UNK -0.0034
9 C2 -3.9777 1.9788 1.2248 C.3 1 UNK -0.0074
10 C3 -4.7799 1.1820 0.2097 C.3 1 UNK -0.0314
11 C4 -1.8306 -1.0156 0.6761 C.3 1 UNK 0.0548
12 C5 -4.5220 -0.9290 -0.9361 C.3 1 UNK -0.0345
13 C6 -6.0114 -1.2052 -0.9311 C.3 1 UNK -0.0245
14 C7 0.4427 -0.7390 -0.2787 C.2 1 UNK 0.2514
15 C8 1.8461 -0.3421 0.0042 C.ar 1 UNK 0.1208
16 C9 2.2253 0.9732 -0.1829 C.ar 1 UNK 0.1496
17 C10 2.7351 -1.3027 0.4473 C.ar 1 UNK 0.1358
18 C11 3.5438 1.3424 0.0836 C.ar 1 UNK 0.0604
19 C12 4.0536 -0.9338 0.7136 C.ar 1 UNK -0.0179
20 C13 4.4578 0.3888 0.5318 C.ar 1 UNK -0.0407
21 C14 1.2123 2.0735 -2.0319 C.3 1 UNK 0.0789
22 C15 2.5006 -3.4788 -0.4829 C.3 1 UNK 0.0788
23 H -4.3913 -0.6971 1.0175 H 1 UNK 0.2037
24 H1 -0.1197 -0.3126 1.6506 H 1 UNK 0.1492
25 H2 -2.3002 0.4114 -0.7229 H 1 UNK 0.0867
26 H3 -1.8478 2.0234 0.9528 H 1 UNK 0.0322
27 H4 -2.3390 0.9819 2.2283 H 1 UNK 0.0322
28 H5 -3.9010 3.0023 0.9225 H 1 UNK 0.0319
29 H6 -4.4389 1.9763 2.1903 H 1 UNK 0.0319
30 H7 -5.8035 1.0989 0.5101 H 1 UNK 0.0814
31 H8 -4.7996 1.6369 -0.7586 H 1 UNK 0.0814
32 H9 -2.1744 -1.3673 1.6264 H 1 UNK 0.0518
33 H10 -1.9187 -1.7832 -0.0641 H 1 UNK 0.0518
34 H11 -3.9956 -1.8602 -0.9105 H 1 UNK 0.0812
35 H12 -4.2850 -0.3818 -1.8245 H 1 UNK 0.0812
36 H13 -6.2696 -1.7528 -0.0489 H 1 UNK 0.0281
37 H14 -6.2706 -1.7794 -1.7960 H 1 UNK 0.0281
38 H15 -6.5461 -0.2785 -0.9450 H 1 UNK 0.0281
39 H16 4.7300 -1.6392 1.0451 H 1 UNK 0.0655
40 H17 5.4333 0.6619 0.7289 H 1 UNK 0.0631
41 H18 0.4762 2.8211 -2.2420 H 1 UNK 0.0660
42 H19 0.9207 1.1488 -2.4844 H 1 UNK 0.0660
43 H20 2.1572 2.3820 -2.4280 H 1 UNK 0.0660
44 H21 2.1751 -4.4599 -0.2067 H 1 UNK 0.0660
45 H22 3.5271 -3.5148 -0.7828 H 1 UNK 0.0660
46 H23 1.9040 -3.1206 -1.2957 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 18 1
2 2 14 2
3 3 16 1
4 3 21 1
5 4 17 1
6 4 22 1
7 5 7 1
8 5 10 1
9 5 12 1
10 6 11 1
11 6 14 am
12 7 8 1
13 7 11 1
14 8 9 1
15 9 10 1
16 12 13 1
17 14 15 1
18 15 16 ar
19 15 17 ar
20 16 18 ar
21 17 19 ar
22 18 20 ar
23 19 20 ar
24 5 23 1
25 6 24 1
26 7 25 1
27 8 26 1
28 8 27 1
29 9 28 1
30 9 29 1
31 10 30 1
32 10 31 1
33 11 32 1
34 11 33 1
35 12 34 1
36 12 35 1
37 13 36 1
38 13 37 1
39 13 38 1
40 19 39 1
41 20 40 1
42 21 41 1
43 21 42 1
44 21 43 1
45 22 44 1
46 22 45 1
47 22 46 1
@<TRIPOS>MOLECULE
FDBD00289
78 79 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 9.3712 -9.4294 0.8055 C.3 1 UNK 0.0885
2 C1 9.1280 -10.8774 0.3310 C.3 1 UNK 0.0134
3 C2 10.3577 -11.3606 -0.4642 C.3 1 UNK 0.0535
4 O 11.5420 -11.3060 0.3451 O.3 1 UNK -0.3732
5 C3 11.8394 -9.9577 0.7389 C.3 1 UNK 0.0906
6 C4 10.6941 -9.3767 1.5943 C.3 1 UNK 0.1077
7 C5 6.6019 -10.7751 0.2506 C.3 1 UNK 0.0860
8 C6 7.8867 -10.9526 -0.5797 C.3 1 UNK -0.0168
9 O1 8.3049 -8.9979 1.6555 O.3 1 UNK -0.3888
10 O2 10.9887 -8.0283 1.9696 O.3 1 UNK -0.3866
11 C7 12.1160 -9.0689 -0.4910 C.3 1 UNK -0.0026
12 C8 13.5014 -8.5006 -0.3972 C.2 1 UNK -0.0634
13 C9 14.4670 -8.9313 -1.2148 C.2 1 UNK 0.0216
14 C10 15.8652 -8.4688 -1.2397 C.2 1 UNK 0.3319
15 O3 16.2742 -7.5321 -0.3731 O.3 1 UNK -0.4616
16 C11 17.6641 -7.2025 -0.5174 C.3 1 UNK 0.0928
17 C12 18.5505 -8.3351 0.0363 C.3 1 UNK -0.0185
18 C13 20.0193 -8.0574 -0.3310 C.3 1 UNK -0.0500
19 C14 20.9073 -9.1875 0.2206 C.3 1 UNK -0.0530
20 C15 22.3744 -8.9099 -0.1542 C.3 1 UNK -0.0530
21 C16 23.2675 -10.0310 0.4075 C.3 1 UNK -0.0527
22 C17 24.7343 -9.7509 0.0331 C.3 1 UNK -0.0480
23 C18 25.6302 -10.8643 0.6062 C.3 1 UNK -0.0132
24 C19 27.0638 -10.5752 0.2692 C.2 1 UNK 0.0417
25 O4 27.5278 -11.0531 -0.8004 O.co2 1 UNK -0.5498
26 C20 13.7189 -7.4443 0.6487 C.3 1 UNK -0.0432
27 O5 16.6154 -8.9635 -2.0670 O.2 1 UNK -0.2456
28 O6 27.7339 -9.8824 1.0809 O.co2 1 UNK -0.5498
29 C21 5.5302 -11.8338 -0.2479 C.3 1 UNK 0.0901
30 C22 4.1240 -11.3384 0.1386 C.3 1 UNK 0.0107
31 C23 3.0997 -12.4729 -0.0666 C.3 1 UNK 0.0574
32 C24 1.7117 -12.0343 0.4377 C.3 1 UNK -0.0386
33 O7 6.3050 -11.9755 0.9124 O.3 1 UNK -0.3679
34 O8 3.0198 -12.8336 -1.4489 O.3 1 UNK -0.3917
35 C25 3.7505 -10.1082 -0.7122 C.3 1 UNK -0.0576
36 H 9.4190 -8.7856 -0.0478 H 1 UNK 0.0623
37 H1 8.9672 -11.4962 1.1890 H 1 UNK 0.0350
38 H2 10.4895 -10.7339 -1.3214 H 1 UNK 0.0563
39 H3 10.1946 -12.3743 -0.7653 H 1 UNK 0.0563
40 H4 12.7275 -9.9735 1.3355 H 1 UNK 0.0626
41 H5 10.5948 -9.9647 2.4827 H 1 UNK 0.0645
42 H6 6.6355 -9.7335 0.4931 H 1 UNK 0.0622
43 H7 7.8634 -11.9052 -1.0664 H 1 UNK 0.0295
44 H8 7.9414 -10.1699 -1.3073 H 1 UNK 0.0295
45 H9 8.2555 -9.5774 2.4318 H 1 UNK 0.2099
46 H10 11.0813 -7.4837 1.1723 H 1 UNK 0.2100
47 H11 11.4044 -8.2704 -0.5211 H 1 UNK 0.0336
48 H12 12.0314 -9.6563 -1.3813 H 1 UNK 0.0336
49 H13 14.2069 -9.6608 -1.8968 H 1 UNK 0.0688
50 H14 17.8693 -6.3005 0.0204 H 1 UNK 0.0697
51 H15 17.8814 -7.0713 -1.5569 H 1 UNK 0.0697
52 H16 18.2458 -9.2682 -0.3897 H 1 UNK 0.0298
53 H17 18.4498 -8.3814 1.1005 H 1 UNK 0.0298
54 H18 20.3235 -7.1242 0.0951 H 1 UNK 0.0266
55 H19 20.1189 -8.0121 -1.3954 H 1 UNK 0.0266
56 H20 20.6009 -10.1215 -0.2020 H 1 UNK 0.0265
57 H21 20.8113 -9.2318 1.2854 H 1 UNK 0.0265
58 H22 22.6771 -7.9711 0.2604 H 1 UNK 0.0265
59 H23 22.4706 -8.8766 -1.2193 H 1 UNK 0.0265
60 H24 22.9659 -10.9698 -0.0079 H 1 UNK 0.0265
61 H25 23.1705 -10.0660 1.4725 H 1 UNK 0.0265
62 H26 25.0327 -8.8075 0.4403 H 1 UNK 0.0269
63 H27 24.8327 -9.7259 -1.0321 H 1 UNK 0.0269
64 H28 25.3465 -11.8046 0.1815 H 1 UNK 0.0325
65 H29 25.5144 -10.9039 1.6692 H 1 UNK 0.0325
66 H30 12.8037 -7.2694 1.1747 H 1 UNK 0.0274
67 H31 14.0391 -6.5378 0.1789 H 1 UNK 0.0274
68 H32 14.4688 -7.7733 1.3373 H 1 UNK 0.0274
69 H33 5.3298 -12.3989 -1.1342 H 1 UNK 0.0625
70 H34 4.1168 -11.0527 1.1697 H 1 UNK 0.0349
71 H35 3.4241 -13.3246 0.4940 H 1 UNK 0.0594
72 H36 1.3824 -11.1825 -0.1199 H 1 UNK 0.0255
73 H37 1.7733 -11.7795 1.4751 H 1 UNK 0.0255
74 H38 1.0153 -12.8363 0.3082 H 1 UNK 0.0255
75 H39 2.7262 -12.0676 -1.9665 H 1 UNK 0.2098
76 H40 3.7530 -10.3768 -1.7479 H 1 UNK 0.0234
77 H41 4.4638 -9.3285 -0.5442 H 1 UNK 0.0234
78 H42 2.7755 -9.7655 -0.4349 H 1 UNK 0.0234
@<TRIPOS>BOND
1 1 2 1
2 1 6 1
3 1 9 1
4 2 3 1
5 2 8 1
6 3 4 1
7 4 5 1
8 5 6 1
9 5 11 1
10 6 10 1
11 8 7 1
12 7 29 1
13 7 33 1
14 11 12 1
15 12 13 2
16 12 26 1
17 13 14 1
18 14 15 1
19 14 27 2
20 15 16 1
21 16 17 1
22 17 18 1
23 18 19 1
24 19 20 1
25 20 21 1
26 21 22 1
27 22 23 1
28 23 24 1
29 24 25 ar
30 24 28 ar
31 29 30 1
32 29 33 1
33 30 31 1
34 30 35 1
35 31 32 1
36 31 34 1
37 1 36 1
38 2 37 1
39 3 38 1
40 3 39 1
41 5 40 1
42 6 41 1
43 7 42 1
44 8 43 1
45 8 44 1
46 9 45 1
47 10 46 1
48 11 47 1
49 11 48 1
50 13 49 1
51 16 50 1
52 16 51 1
53 17 52 1
54 17 53 1
55 18 54 1
56 18 55 1
57 19 56 1
58 19 57 1
59 20 58 1
60 20 59 1
61 21 60 1
62 21 61 1
63 22 62 1
64 22 63 1
65 23 64 1
66 23 65 1
67 26 66 1
68 26 67 1
69 26 68 1
70 29 69 1
71 30 70 1
72 31 71 1
73 32 72 1
74 32 73 1
75 32 74 1
76 34 75 1
77 35 76 1
78 35 77 1
79 35 78 1
@<TRIPOS>MOLECULE
FDBD00290
25 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 0.6658 0.3526 -0.3210 C.3 1 UNK 0.0043
2 H 0.0732 -0.1296 -1.0701 H 1 UNK 0.0849
3 H1 1.6667 0.5144 -0.6630 H 1 UNK 0.0849
4 C1 0.7056 -0.5663 0.9186 C.3 1 UNK 0.1336
5 H2 1.5847 -0.3436 1.4865 H 1 UNK 0.0752
6 H3 -0.1690 -0.3964 1.5111 H 1 UNK 0.0752
7 O 0.7465 -1.9448 0.5211 O.3 1 UNK -0.4452
8 C2 -0.4272 -2.3763 0.0439 C.2 1 UNK 0.3978
9 O1 -1.4318 -1.6857 -0.0352 O.2 1 UNK -0.2267
10 N -0.3739 -3.6644 -0.3389 N.am 1 UNK -0.2950
11 H4 -1.1751 -4.1019 -0.7076 H 1 UNK 0.1482
12 H5 0.4663 -4.1699 -0.2504 H 1 UNK 0.1482
13 N1 0.0488 1.6563 -0.0236 N.4 1 UNK 0.2393
14 C3 0.7954 2.3593 1.0310 C.3 1 UNK -0.0417
15 H6 0.3518 3.3176 1.2037 H 1 UNK 0.0778
16 H7 0.7652 1.7845 1.9330 H 1 UNK 0.0778
17 H8 1.8122 2.4872 0.7234 H 1 UNK 0.0778
18 C4 -1.3496 1.4791 0.3966 C.3 1 UNK -0.0417
19 H9 -1.3809 0.9038 1.2983 H 1 UNK 0.0778
20 H10 -1.7943 2.4369 0.5690 H 1 UNK 0.0778
21 H11 -1.8908 0.9676 -0.3718 H 1 UNK 0.0778
22 C5 0.0735 2.4748 -1.2442 C.3 1 UNK -0.0417
23 H12 -0.3817 3.4229 -1.0471 H 1 UNK 0.0778
24 H13 1.0870 2.6231 -1.5537 H 1 UNK 0.0778
25 H14 -0.4668 1.9742 -2.0203 H 1 UNK 0.0778
@<TRIPOS>BOND
1 1 13 1
2 1 4 1
3 13 22 1
4 13 18 1
5 13 14 1
6 4 7 1
7 7 8 1
8 8 10 am
9 8 9 2
10 1 3 1
11 1 2 1
12 22 25 1
13 22 24 1
14 22 23 1
15 18 21 1
16 18 20 1
17 18 19 1
18 14 17 1
19 14 16 1
20 14 15 1
21 4 6 1
22 4 5 1
23 10 12 1
24 10 11 1
@<TRIPOS>MOLECULE
FDBD00291
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 4.8833 -0.9367 -0.8924 S.3 1 UNK -0.0542
2 O -1.6127 -1.8494 0.7835 O.3 1 UNK -0.4904
3 O1 5.5901 2.0875 1.3988 O.2 1 UNK -0.2741
4 O2 7.3471 -0.7528 -1.7907 O.2 1 UNK -0.2625
5 N -4.2451 -1.2333 -0.1084 N.pl3 1 UNK -0.3150
6 N1 6.6501 0.7615 -0.1715 N.am 1 UNK -0.2463
7 N2 -5.0350 0.4335 -1.6163 N.ar 1 UNK -0.2403
8 C 4.3886 0.2426 0.4012 C.3 1 UNK 0.0945
9 C1 3.1676 1.0362 -0.0286 C.3 1 UNK -0.0069
10 C2 1.8905 0.2657 0.1881 C.ar 1 UNK -0.0456
11 C3 5.5841 1.1430 0.6166 C.2 1 UNK 0.2336
12 C4 -3.9722 -1.7030 1.2299 C.3 1 UNK 0.0474
13 C5 1.2222 0.3800 1.3983 C.ar 1 UNK -0.0551
14 C6 1.4036 -0.5461 -0.8258 C.ar 1 UNK -0.0551
15 C7 -2.5801 -1.2712 1.6586 C.3 1 UNK 0.1052
16 C8 -0.4603 -1.1524 0.5871 C.ar 1 UNK 0.1206
17 C9 0.0400 -0.3329 1.5988 C.ar 1 UNK -0.0197
18 C10 0.2215 -1.2591 -0.6252 C.ar 1 UNK -0.0197
19 C11 6.5067 -0.2970 -1.0300 C.2 1 UNK 0.2789
20 C12 -4.8083 0.0293 -0.3385 C.ar 1 UNK 0.1211
21 C13 -3.9073 -2.1018 -1.2369 C.3 1 UNK 0.0021
22 C14 -5.1113 0.8166 0.7695 C.ar 1 UNK -0.0217
23 C15 -5.6707 2.0718 0.5575 C.ar 1 UNK -0.0571
24 C16 -5.5798 1.6594 -1.7833 C.ar 1 UNK 0.0297
25 C17 -5.9126 2.5087 -0.7403 C.ar 1 UNK -0.0435
26 H 7.5059 1.2452 -0.1177 H 1 UNK 0.1583
27 H1 4.1139 -0.2569 1.3067 H 1 UNK 0.0515
28 H2 3.2569 1.2720 -1.0685 H 1 UNK 0.0329
29 H3 3.1236 1.9244 0.5664 H 1 UNK 0.0329
30 H4 -4.0338 -2.7710 1.2500 H 1 UNK 0.0497
31 H5 -4.6921 -1.2852 1.9023 H 1 UNK 0.0497
32 H6 1.5964 0.9873 2.1440 H 1 UNK 0.0621
33 H7 1.9115 -0.6220 -1.7209 H 1 UNK 0.0621
34 H8 -2.5082 -0.2045 1.6150 H 1 UNK 0.0712
35 H9 -2.3970 -1.6001 2.6602 H 1 UNK 0.0712
36 H10 -0.4644 -0.2539 2.4957 H 1 UNK 0.0654
37 H11 -0.1486 -1.8655 -1.3737 H 1 UNK 0.0654
38 H12 -3.4913 -3.0170 -0.8706 H 1 UNK 0.0428
39 H13 -3.1923 -1.6107 -1.8634 H 1 UNK 0.0428
40 H14 -4.7912 -2.3126 -1.8018 H 1 UNK 0.0428
41 H15 -4.9250 0.4763 1.7258 H 1 UNK 0.0652
42 H16 -5.9054 2.6767 1.3600 H 1 UNK 0.0619
43 H17 -5.7588 1.9826 -2.7469 H 1 UNK 0.0830
44 H18 -6.3270 3.4364 -0.9210 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 8 1
2 1 19 1
3 2 15 1
4 2 16 1
5 3 11 2
6 4 19 2
7 5 12 1
8 5 20 1
9 5 21 1
10 6 11 am
11 6 19 am
12 7 20 ar
13 7 24 ar
14 8 9 1
15 8 11 1
16 9 10 1
17 10 13 ar
18 10 14 ar
19 12 15 1
20 13 17 ar
21 14 18 ar
22 16 17 ar
23 16 18 ar
24 20 22 ar
25 22 23 ar
26 23 25 ar
27 24 25 ar
28 6 26 1
29 8 27 1
30 9 28 1
31 9 29 1
32 12 30 1
33 12 31 1
34 13 32 1
35 14 33 1
36 15 34 1
37 15 35 1
38 17 36 1
39 18 37 1
40 21 38 1
41 21 39 1
42 21 40 1
43 22 41 1
44 23 42 1
45 24 43 1
46 25 44 1
@<TRIPOS>MOLECULE
FDBD00292
32 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.1475 -1.7905 0.2306 S.2 1 UNK -0.0571
2 N -2.4493 0.7892 0.2615 N.4 1 UNK 0.2294
3 N1 3.1645 0.5539 -0.2003 N.ar 1 UNK -0.2298
4 N2 4.7265 -1.2200 -0.0996 N.pl3 1 UNK -0.3375
5 C -1.0611 0.7445 -0.1934 C.3 1 UNK -0.0177
6 C1 -0.3052 2.0062 0.2822 C.3 1 UNK -0.0040
7 C2 -0.3897 -0.5500 0.3215 C.3 1 UNK 0.0235
8 C3 1.1463 2.0319 -0.2337 C.3 1 UNK -0.0045
9 C4 1.0890 -0.4612 0.1415 C.ar 1 UNK 0.0195
10 C5 1.7982 0.7015 -0.0856 C.ar 1 UNK 0.0541
11 C6 -3.1909 -0.3614 -0.2311 C.3 1 UNK -0.0337
12 C7 -4.6539 -0.2824 0.1923 C.3 1 UNK -0.0154
13 C8 3.4634 -0.7190 -0.0487 C.ar 1 UNK 0.1560
14 C9 -5.4852 -1.4428 -0.3372 C.3 1 UNK -0.0605
15 H -2.8874 1.6428 -0.0847 H 1 UNK 0.2016
16 H1 -2.4602 0.7734 1.2813 H 1 UNK 0.2016
17 H2 4.8786 -2.1850 0.0225 H 1 UNK 0.1442
18 H3 5.4889 -0.6177 -0.2586 H 1 UNK 0.1442
19 H4 -1.0311 0.7336 -1.2629 H 1 UNK 0.0854
20 H5 -0.2928 2.0199 1.3520 H 1 UNK 0.0323
21 H6 -0.8120 2.8642 -0.1075 H 1 UNK 0.0323
22 H7 -0.7645 -1.3873 -0.2292 H 1 UNK 0.0374
23 H8 -0.6114 -0.6724 1.3611 H 1 UNK 0.0374
24 H9 1.7017 2.7560 0.3249 H 1 UNK 0.0330
25 H10 1.1302 2.2856 -1.2731 H 1 UNK 0.0330
26 H11 -2.7578 -1.2550 0.1674 H 1 UNK 0.0814
27 H12 -3.1424 -0.3695 -1.3000 H 1 UNK 0.0814
28 H13 -5.0681 0.6319 -0.1783 H 1 UNK 0.0314
29 H14 -4.6827 -0.3270 1.2610 H 1 UNK 0.0314
30 H15 -5.4777 -1.4280 -1.4071 H 1 UNK 0.0232
31 H16 -6.4917 -1.3498 0.0137 H 1 UNK 0.0232
32 H17 -5.0704 -2.3662 0.0096 H 1 UNK 0.0232
@<TRIPOS>BOND
1 1 9 ar
2 1 13 ar
3 2 5 1
4 2 11 1
5 3 10 ar
6 3 13 ar
7 4 13 1
8 5 6 1
9 5 7 1
10 6 8 1
11 7 9 1
12 8 10 1
13 9 10 ar
14 11 12 1
15 12 14 1
16 2 15 1
17 2 16 1
18 4 17 1
19 4 18 1
20 5 19 1
21 6 20 1
22 6 21 1
23 7 22 1
24 7 23 1
25 8 24 1
26 8 25 1
27 11 26 1
28 11 27 1
29 12 28 1
30 12 29 1
31 14 30 1
32 14 31 1
33 14 32 1
@<TRIPOS>MOLECULE
FDBD00293
43 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.5402 0.6609 1.0826 S.3 1 UNK -0.1275
2 O -2.1304 -2.1944 -1.8722 O.2 1 UNK -0.2734
3 O1 -4.7937 1.6026 -0.7951 O.co2 1 UNK -0.5478
4 O2 -4.9959 -0.5119 0.0320 O.co2 1 UNK -0.5478
5 O3 1.8502 -2.0152 1.6262 O.2 1 UNK -0.2692
6 N -2.3674 -0.8786 0.0727 N.am 1 UNK -0.2761
7 N1 0.6507 -1.7828 -0.3445 N.am 1 UNK -0.2968
8 N2 4.1890 -2.1792 0.1652 N.4 1 UNK 0.2307
9 C -1.3242 -0.9926 1.0963 C.3 1 UNK 0.1003
10 C1 -2.1535 1.4644 0.6124 C.3 1 UNK 0.0366
11 C2 -2.8079 0.4391 -0.3384 C.3 1 UNK 0.0807
12 C3 -0.6744 -2.0731 0.2212 C.3 1 UNK 0.1278
13 C4 -1.8408 -1.8263 -0.7564 C.2 1 UNK 0.2401
14 C5 -2.9419 1.7308 1.9019 C.3 1 UNK -0.0486
15 C6 -1.8616 2.7834 -0.1053 C.3 1 UNK -0.0486
16 C7 -4.3033 0.4262 -0.3336 C.2 1 UNK 0.0635
17 C8 1.8202 -1.7785 0.4196 C.2 1 UNK 0.2665
18 C9 3.0615 -1.4271 -0.3931 C.3 1 UNK 0.0789
19 C10 3.3056 0.0677 -0.3871 C.ar 1 UNK 0.0091
20 C11 2.7331 0.8483 -1.3755 C.ar 1 UNK -0.0528
21 C12 4.0955 0.6182 0.6063 C.ar 1 UNK -0.0528
22 C13 2.9578 2.2249 -1.3702 C.ar 1 UNK -0.0613
23 C14 4.3202 1.9949 0.6116 C.ar 1 UNK -0.0613
24 C15 3.7513 2.7983 -0.3766 C.ar 1 UNK -0.0617
25 H 0.7172 -1.5822 -1.3060 H 1 UNK 0.1497
26 H1 3.9782 -3.1768 0.1397 H 1 UNK 0.2005
27 H2 4.3463 -1.8895 1.1305 H 1 UNK 0.2005
28 H3 5.0271 -1.9946 -0.3861 H 1 UNK 0.2005
29 H4 -1.4384 -1.2185 2.1359 H 1 UNK 0.0640
30 H5 -2.5098 0.7174 -1.3276 H 1 UNK 0.0576
31 H6 -0.4232 -3.0311 0.6262 H 1 UNK 0.0622
32 H7 -3.1411 0.8030 2.3963 H 1 UNK 0.0244
33 H8 -3.8666 2.2125 1.6615 H 1 UNK 0.0244
34 H9 -2.3677 2.3626 2.5469 H 1 UNK 0.0244
35 H10 -1.3121 2.5874 -1.0023 H 1 UNK 0.0244
36 H11 -1.2848 3.4177 0.5349 H 1 UNK 0.0244
37 H12 -2.7837 3.2677 -0.3505 H 1 UNK 0.0244
38 H13 2.9315 -1.6993 -1.4197 H 1 UNK 0.1002
39 H14 2.1471 0.4174 -2.1076 H 1 UNK 0.0622
40 H15 4.5133 0.0178 1.3343 H 1 UNK 0.0622
41 H16 2.5370 2.8192 -2.1014 H 1 UNK 0.0618
42 H17 4.9074 2.4190 1.3467 H 1 UNK 0.0618
43 H18 3.9175 3.8168 -0.3726 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 1
2 1 10 1
3 2 13 2
4 3 16 ar
5 4 16 ar
6 5 17 2
7 6 9 1
8 6 11 1
9 6 13 am
10 7 12 1
11 7 17 am
12 8 18 1
13 9 12 1
14 10 11 1
15 10 14 1
16 10 15 1
17 11 16 1
18 12 13 1
19 17 18 1
20 18 19 1
21 19 20 ar
22 19 21 ar
23 20 22 ar
24 21 23 ar
25 22 24 ar
26 23 24 ar
27 7 25 1
28 8 26 1
29 8 27 1
30 8 28 1
31 9 29 1
32 11 30 1
33 12 31 1
34 14 32 1
35 14 33 1
36 14 34 1
37 15 35 1
38 15 36 1
39 15 37 1
40 18 38 1
41 20 39 1
42 21 40 1
43 22 41 1
44 23 42 1
45 24 43 1
@<TRIPOS>MOLECULE
FDBD00294
41 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.0256 -1.2930 -1.1701 S.3 1 UNK -0.1275
2 O -2.0238 1.9566 1.8051 O.2 1 UNK -0.2734
3 O1 -5.9785 -0.6601 1.3753 O.co2 1 UNK -0.5478
4 O2 -5.5629 1.3847 0.4576 O.co2 1 UNK -0.5478
5 O3 1.5182 1.3613 -1.8035 O.2 1 UNK -0.2721
6 O4 3.6405 -0.0589 -0.9402 O.3 1 UNK -0.4828
7 N -3.0144 0.7985 0.0029 N.am 1 UNK -0.2761
8 N1 0.1548 0.5800 -0.0913 N.am 1 UNK -0.2989
9 C -2.1766 0.5307 -1.1697 C.3 1 UNK 0.1003
10 C1 -3.7193 -1.4719 -0.4156 C.3 1 UNK 0.0366
11 C2 -3.8134 -0.2761 0.5564 C.3 1 UNK 0.0807
12 C3 -1.0592 1.3167 -0.4702 C.3 1 UNK 0.1278
13 C4 -2.0645 1.5037 0.6837 C.2 1 UNK 0.2401
14 C5 -4.7481 -1.4497 -1.5542 C.3 1 UNK -0.0486
15 C6 -3.7928 -2.8048 0.3313 C.3 1 UNK -0.0486
16 C7 -5.1907 0.2645 0.7736 C.2 1 UNK 0.0635
17 C8 1.3517 0.6699 -0.8023 C.2 1 UNK 0.2513
18 C9 2.4443 -0.1875 -0.2015 C.3 1 UNK 0.1652
19 C10 4.8218 -0.2097 -0.2529 C.ar 1 UNK 0.1212
20 C11 4.8659 -1.0432 0.8561 C.ar 1 UNK -0.0199
21 C12 5.9520 0.4744 -0.6785 C.ar 1 UNK -0.0199
22 C13 6.0642 -1.1954 1.5537 C.ar 1 UNK -0.0583
23 C14 7.1503 0.3220 0.0192 C.ar 1 UNK -0.0583
24 C15 7.2063 -0.5129 1.1352 C.ar 1 UNK -0.0615
25 H 0.1218 -0.0038 0.7007 H 1 UNK 0.1496
26 H1 -2.3713 0.7766 -2.1927 H 1 UNK 0.0640
27 H2 -3.4753 -0.6361 1.5056 H 1 UNK 0.0576
28 H3 -0.5592 2.1217 -0.9670 H 1 UNK 0.0622
29 H4 -4.6889 -0.5142 -2.0702 H 1 UNK 0.0244
30 H5 -5.7309 -1.5722 -1.1493 H 1 UNK 0.0244
31 H6 -4.5417 -2.2473 -2.2370 H 1 UNK 0.0244
32 H7 -3.0724 -2.8105 1.1225 H 1 UNK 0.0244
33 H8 -3.5841 -3.6057 -0.3469 H 1 UNK 0.0244
34 H9 -4.7733 -2.9306 0.7408 H 1 UNK 0.0244
35 H10 2.6193 0.1222 0.8076 H 1 UNK 0.0795
36 H11 2.1323 -1.2107 -0.2262 H 1 UNK 0.0795
37 H12 4.0186 -1.5465 1.1622 H 1 UNK 0.0654
38 H13 5.9062 1.0910 -1.5047 H 1 UNK 0.0654
39 H14 6.1057 -1.8130 2.3795 H 1 UNK 0.0619
40 H15 7.9954 0.8270 -0.2903 H 1 UNK 0.0619
41 H16 8.0929 -0.6256 1.6513 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 1
2 1 10 1
3 2 13 2
4 3 16 ar
5 4 16 ar
6 5 17 2
7 6 18 1
8 6 19 1
9 7 9 1
10 7 11 1
11 7 13 am
12 8 12 1
13 8 17 am
14 9 12 1
15 10 11 1
16 10 14 1
17 10 15 1
18 11 16 1
19 12 13 1
20 17 18 1
21 19 20 ar
22 19 21 ar
23 20 22 ar
24 21 23 ar
25 22 24 ar
26 23 24 ar
27 8 25 1
28 9 26 1
29 11 27 1
30 12 28 1
31 14 29 1
32 14 30 1
33 14 31 1
34 15 32 1
35 15 33 1
36 15 34 1
37 18 35 1
38 18 36 1
39 20 37 1
40 21 38 1
41 22 39 1
42 23 40 1
43 24 41 1
@<TRIPOS>MOLECULE
FDBD00295
35 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.6335 -1.1124 1.7393 O.2 1 UNK -0.2742
2 O1 -0.2748 0.2921 -2.3148 O.2 1 UNK -0.2742
3 O2 2.3594 3.1298 0.1480 O.2 1 UNK -0.2520
4 N 1.9141 1.0379 0.9912 N.am 1 UNK -0.2390
5 N1 0.9604 1.7398 -1.0336 N.am 1 UNK -0.2390
6 C 0.1452 -0.3358 -0.0106 C.3 1 UNK 0.1293
7 C1 -1.1297 0.0922 0.7380 C.3 1 UNK -0.0212
8 C2 -2.3889 0.0052 -0.1441 C.3 1 UNK -0.0493
9 C3 0.0067 -1.7999 -0.4526 C.3 1 UNK -0.0123
10 C4 -1.3128 -0.7772 1.9846 C.3 1 UNK -0.0610
11 C5 1.3046 -0.2077 0.9725 C.2 1 UNK 0.2360
12 C6 0.2628 0.5591 -1.2403 C.2 1 UNK 0.2360
13 C7 -3.6601 0.4883 0.5583 C.3 1 UNK -0.0556
14 C8 1.2807 -2.2946 -1.0526 C.2 1 UNK -0.0897
15 C9 1.7717 2.0512 0.0508 C.2 1 UNK 0.3122
16 C10 -4.8591 0.4493 -0.3773 C.3 1 UNK -0.0653
17 C11 1.9862 -3.3173 -0.5568 C.2 1 UNK -0.1026
18 H 2.5112 1.2241 1.7515 H 1 UNK 0.1591
19 H1 0.8714 2.4309 -1.7291 H 1 UNK 0.1591
20 H2 -1.0058 1.1179 1.0163 H 1 UNK 0.0313
21 H3 -2.5292 -1.0150 -0.4346 H 1 UNK 0.0268
22 H4 -2.2298 0.6479 -0.9846 H 1 UNK 0.0268
23 H5 -0.7755 -1.8747 -1.1789 H 1 UNK 0.0322
24 H6 -0.2234 -2.3970 0.4050 H 1 UNK 0.0322
25 H7 -1.4354 -1.7991 1.6919 H 1 UNK 0.0233
26 H8 -2.1801 -0.4533 2.5211 H 1 UNK 0.0233
27 H9 -0.4509 -0.6869 2.6122 H 1 UNK 0.0233
28 H10 -3.5123 1.4937 0.8933 H 1 UNK 0.0263
29 H11 -3.8563 -0.1619 1.3851 H 1 UNK 0.0263
30 H12 1.6373 -1.8211 -1.8974 H 1 UNK 0.0567
31 H13 -4.6813 1.0947 -1.2120 H 1 UNK 0.0230
32 H14 -5.7319 0.7773 0.1476 H 1 UNK 0.0230
33 H15 -5.0074 -0.5515 -0.7255 H 1 UNK 0.0230
34 H16 1.6557 -3.8112 0.2869 H 1 UNK 0.0532
35 H17 2.8609 -3.6124 -1.0180 H 1 UNK 0.0532
@<TRIPOS>BOND
1 1 11 2
2 2 12 2
3 3 15 2
4 4 11 am
5 4 15 am
6 5 12 am
7 5 15 am
8 6 7 1
9 6 9 1
10 6 11 1
11 6 12 1
12 7 8 1
13 7 10 1
14 8 13 1
15 9 14 1
16 13 16 1
17 14 17 2
18 4 18 1
19 5 19 1
20 7 20 1
21 8 21 1
22 8 22 1
23 9 23 1
24 9 24 1
25 10 25 1
26 10 26 1
27 10 27 1
28 13 28 1
29 13 29 1
30 14 30 1
31 16 31 1
32 16 32 1
33 16 33 1
34 17 34 1
35 17 35 1
@<TRIPOS>MOLECULE
FDBD00296
37 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.0553 -0.6860 0.6222 O.3 1 UNK -0.3835
2 O1 2.2673 2.0017 1.3016 O.3 1 UNK -0.3862
3 O2 0.5493 3.1465 -0.7261 O.3 1 UNK -0.3838
4 O3 2.2211 -2.9930 -0.1639 O.3 1 UNK -0.3894
5 N -0.3964 -0.4629 -0.8366 N.4 1 UNK 0.2428
6 C 0.9444 -1.0157 -0.5505 C.3 1 UNK 0.0319
7 C1 1.7093 -0.2145 0.5259 C.3 1 UNK 0.1281
8 C2 1.7780 1.2749 0.1726 C.3 1 UNK 0.1171
9 C3 0.4025 1.8300 -0.1926 C.3 1 UNK 0.1231
10 C4 -0.2993 0.9489 -1.2285 C.3 1 UNK -0.0023
11 C5 -1.3727 -0.6562 0.2351 C.3 1 UNK -0.0314
12 C6 0.8944 -2.5153 -0.2230 C.3 1 UNK 0.0894
13 C7 -2.7635 -0.2288 -0.2306 C.3 1 UNK -0.0128
14 C8 -3.8045 -0.4429 0.8689 C.3 1 UNK -0.0511
15 C9 -5.1854 0.0132 0.4255 C.3 1 UNK -0.0651
16 H 3.0520 -1.6299 0.8456 H 1 UNK 0.2102
17 H1 3.1419 1.6634 1.5496 H 1 UNK 0.2100
18 H2 0.9937 3.7116 -0.0749 H 1 UNK 0.2101
19 H3 2.2146 -3.9408 0.0423 H 1 UNK 0.2097
20 H4 -0.7599 -1.0044 -1.6208 H 1 UNK 0.2039
21 H5 1.5055 -0.9099 -1.4554 H 1 UNK 0.0901
22 H6 1.1827 -0.3468 1.4479 H 1 UNK 0.0678
23 H7 2.4282 1.3828 -0.6703 H 1 UNK 0.0649
24 H8 -0.1937 1.8489 0.6957 H 1 UNK 0.0674
25 H9 -1.2893 1.3266 -1.3776 H 1 UNK 0.0841
26 H10 0.2911 0.9852 -2.1201 H 1 UNK 0.0841
27 H11 -1.0879 -0.0678 1.0822 H 1 UNK 0.0814
28 H12 -1.3978 -1.6926 0.5000 H 1 UNK 0.0814
29 H13 0.4121 -2.6651 0.7203 H 1 UNK 0.0614
30 H14 0.3428 -3.0416 -0.9737 H 1 UNK 0.0614
31 H15 -3.0375 -0.8071 -1.0881 H 1 UNK 0.0317
32 H16 -2.7348 0.8132 -0.4719 H 1 UNK 0.0317
33 H17 -3.5154 0.1153 1.7348 H 1 UNK 0.0264
34 H18 -3.8509 -1.4892 1.0880 H 1 UNK 0.0264
35 H19 -5.1606 1.0591 0.2011 H 1 UNK 0.0230
36 H20 -5.8896 -0.1665 1.2108 H 1 UNK 0.0230
37 H21 -5.4779 -0.5320 -0.4475 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 7 1
2 2 8 1
3 3 9 1
4 4 12 1
5 5 6 1
6 5 10 1
7 5 11 1
8 6 7 1
9 6 12 1
10 7 8 1
11 8 9 1
12 9 10 1
13 11 13 1
14 13 14 1
15 14 15 1
16 1 16 1
17 2 17 1
18 3 18 1
19 4 19 1
20 5 20 1
21 6 21 1
22 7 22 1
23 8 23 1
24 9 24 1
25 10 25 1
26 10 26 1
27 11 27 1
28 11 28 1
29 12 29 1
30 12 30 1
31 13 31 1
32 13 32 1
33 14 33 1
34 14 34 1
35 15 35 1
36 15 36 1
37 15 37 1
@<TRIPOS>MOLECULE
FDBD00297
41 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.1856 1.8567 1.4526 S.3 1 UNK -0.0857
2 N -0.2405 -0.1696 -0.7072 N.pl3 1 UNK -0.2981
3 N1 2.5521 -1.9054 0.6090 N.4 1 UNK 0.2309
4 C 0.3496 -1.3348 -1.3785 C.3 1 UNK 0.0221
5 C1 0.3952 -2.5366 -0.4355 C.3 1 UNK 0.0036
6 C2 1.1716 -2.2986 0.8634 C.3 1 UNK -0.0309
7 C3 0.5856 0.9689 -0.5288 C.ar 1 UNK 0.0479
8 C4 -1.6104 -0.2466 -0.3494 C.ar 1 UNK 0.0479
9 C5 0.2503 1.9704 0.4037 C.ar 1 UNK 0.0341
10 C6 -2.1631 0.6344 0.6013 C.ar 1 UNK 0.0341
11 C7 1.7543 1.1722 -1.2949 C.ar 1 UNK -0.0393
12 C8 -2.4885 -1.1763 -0.9480 C.ar 1 UNK -0.0393
13 C9 1.0687 3.1018 0.5706 C.ar 1 UNK -0.0462
14 C10 -3.5241 0.5589 0.9468 C.ar 1 UNK -0.0462
15 C11 3.2728 -2.9736 -0.0862 C.3 1 UNK -0.0433
16 C12 3.2312 -1.5668 1.8610 C.3 1 UNK -0.0433
17 C13 2.5615 2.3009 -1.1286 C.ar 1 UNK -0.0599
18 C14 -3.8415 -1.2438 -0.6046 C.ar 1 UNK -0.0599
19 C15 2.2199 3.2653 -0.1927 C.ar 1 UNK -0.0606
20 C16 -4.3592 -0.3774 0.3460 C.ar 1 UNK -0.0606
21 H 2.5423 -1.0787 0.0117 H 1 UNK 0.2028
22 H1 1.3449 -1.0943 -1.6892 H 1 UNK 0.0470
23 H2 -0.2538 -1.5854 -2.2258 H 1 UNK 0.0470
24 H3 0.8553 -3.3511 -0.9549 H 1 UNK 0.0332
25 H4 -0.6166 -2.7379 -0.1516 H 1 UNK 0.0332
26 H5 0.6876 -1.5220 1.4180 H 1 UNK 0.0815
27 H6 1.1849 -3.2160 1.4139 H 1 UNK 0.0815
28 H7 2.0204 0.4660 -1.9988 H 1 UNK 0.0636
29 H8 -2.1201 -1.8255 -1.6606 H 1 UNK 0.0636
30 H9 0.8123 3.8188 1.2672 H 1 UNK 0.0629
31 H10 -3.9076 1.2053 1.6540 H 1 UNK 0.0629
32 H11 3.2920 -3.8494 0.5282 H 1 UNK 0.0777
33 H12 4.2749 -2.6562 -0.2863 H 1 UNK 0.0777
34 H13 2.7782 -3.1958 -1.0086 H 1 UNK 0.0777
35 H14 3.2500 -2.4249 2.4999 H 1 UNK 0.0777
36 H15 2.7065 -0.7713 2.3475 H 1 UNK 0.0777
37 H16 4.2334 -1.2567 1.6506 H 1 UNK 0.0777
38 H17 3.4116 2.4166 -1.7022 H 1 UNK 0.0618
39 H18 -4.4551 -1.9384 -1.0585 H 1 UNK 0.0618
40 H19 2.8154 4.0982 -0.0634 H 1 UNK 0.0618
41 H20 -5.3567 -0.4268 0.6059 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 1
2 1 10 1
3 2 4 1
4 2 7 1
5 2 8 1
6 3 6 1
7 3 15 1
8 3 16 1
9 4 5 1
10 5 6 1
11 7 9 ar
12 7 11 ar
13 8 10 ar
14 8 12 ar
15 9 13 ar
16 10 14 ar
17 11 17 ar
18 12 18 ar
19 13 19 ar
20 14 20 ar
21 17 19 ar
22 18 20 ar
23 3 21 1
24 4 22 1
25 4 23 1
26 5 24 1
27 5 25 1
28 6 26 1
29 6 27 1
30 11 28 1
31 12 29 1
32 13 30 1
33 14 31 1
34 15 32 1
35 15 33 1
36 15 34 1
37 16 35 1
38 16 36 1
39 16 37 1
40 17 38 1
41 18 39 1
42 19 40 1
43 20 41 1
@<TRIPOS>MOLECULE
FDBD00298
61 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.5041 -2.1484 -0.7260 S.3 1 UNK -0.0844
2 O 4.7095 0.4473 0.2941 O.3 1 UNK -0.4575
3 O1 6.8802 0.4827 -0.4462 O.2 1 UNK -0.2508
4 O2 -5.5087 1.3451 -1.7675 O.2 1 UNK -0.2927
5 O3 -2.7689 -3.8329 0.8805 O.2 1 UNK -0.2855
6 C 2.2245 0.5711 0.3870 C.3 1 UNK 0.0109
7 C1 1.1733 -0.5575 0.2970 C.3 1 UNK -0.0277
8 C2 -0.2027 -0.1527 0.8564 C.3 1 UNK -0.0214
9 C3 3.4877 -0.1828 -0.1228 C.3 1 UNK 0.1196
10 C4 -0.7349 1.1240 0.0990 C.3 1 UNK -0.0278
11 C5 1.7119 1.7458 -0.4599 C.3 1 UNK -0.0434
12 C6 1.8810 -1.7471 0.9422 C.3 1 UNK -0.0457
13 C7 -2.1164 1.6124 0.6813 C.3 1 UNK -0.0071
14 C8 0.3377 2.2435 0.0186 C.3 1 UNK -0.0485
15 C9 3.3597 -1.5792 0.5521 C.3 1 UNK -0.0120
16 C10 -1.2474 -1.3059 0.8923 C.3 1 UNK 0.0195
17 C11 2.4877 1.0778 1.8352 C.3 1 UNK -0.0557
18 C12 3.6676 -0.3017 -1.6328 C.3 1 UNK -0.0022
19 C13 -3.0606 0.4053 0.6362 C.2 1 UNK -0.0590
20 C14 -2.6061 -0.8061 1.4189 C.3 1 UNK -0.0182
21 C15 -2.7312 2.8029 -0.1115 C.3 1 UNK -0.0366
22 C16 -1.9789 2.1244 2.1393 C.3 1 UNK -0.0556
23 C17 5.1506 -0.5746 -1.7713 C.3 1 UNK 0.0486
24 C18 5.7087 0.1749 -0.5998 C.2 1 UNK 0.3077
25 C19 -3.3783 2.3907 -1.4207 C.3 1 UNK 0.0107
26 C20 -4.1571 0.3237 -0.1363 C.2 1 UNK -0.0194
27 C21 -4.4537 1.3734 -1.1386 C.2 1 UNK 0.1561
28 C22 -2.6975 -3.3438 -0.2403 C.2 1 UNK 0.1866
29 C23 -3.6334 -3.7123 -1.3562 C.3 1 UNK 0.0044
30 H 0.8780 -0.8108 -0.6998 H 1 UNK 0.0310
31 H1 -0.0582 0.0915 1.8881 H 1 UNK 0.0317
32 H2 -0.9284 0.8428 -0.9151 H 1 UNK 0.0312
33 H3 1.6288 1.4274 -1.4781 H 1 UNK 0.0272
34 H4 2.4082 2.5524 -0.3626 H 1 UNK 0.0272
35 H5 1.4927 -2.6689 0.5621 H 1 UNK 0.0269
36 H6 1.7424 -1.7745 2.0028 H 1 UNK 0.0269
37 H7 0.4533 2.6719 0.9923 H 1 UNK 0.0268
38 H8 -0.0061 2.9565 -0.7013 H 1 UNK 0.0268
39 H9 3.9787 -1.6258 1.4236 H 1 UNK 0.0304
40 H10 3.6738 -2.3578 -0.1112 H 1 UNK 0.0304
41 H11 -0.8300 -2.0309 1.5594 H 1 UNK 0.0422
42 H12 2.8457 0.2685 2.4367 H 1 UNK 0.0236
43 H13 1.5776 1.4563 2.2516 H 1 UNK 0.0236
44 H14 3.2208 1.8569 1.8128 H 1 UNK 0.0236
45 H15 3.3949 0.6075 -2.1266 H 1 UNK 0.0309
46 H16 3.0537 -1.0582 -2.0751 H 1 UNK 0.0309
47 H17 -2.5090 -0.5428 2.4514 H 1 UNK 0.0321
48 H18 -3.3307 -1.5852 1.3051 H 1 UNK 0.0321
49 H19 -1.9527 3.5051 -0.3252 H 1 UNK 0.0278
50 H20 -3.5014 3.2234 0.5007 H 1 UNK 0.0278
51 H21 -1.5588 1.3529 2.7501 H 1 UNK 0.0238
52 H22 -2.9441 2.3917 2.5160 H 1 UNK 0.0238
53 H23 -1.3390 2.9818 2.1574 H 1 UNK 0.0238
54 H24 5.5325 -0.1940 -2.6955 H 1 UNK 0.0379
55 H25 5.4016 -1.6147 -1.7808 H 1 UNK 0.0379
56 H26 -2.6402 1.9626 -2.0663 H 1 UNK 0.0345
57 H27 -3.8076 3.2474 -1.8968 H 1 UNK 0.0345
58 H28 -4.7986 -0.4777 -0.0303 H 1 UNK 0.0652
59 H29 -3.3765 -3.1582 -2.2348 H 1 UNK 0.0315
60 H30 -4.6382 -3.4813 -1.0699 H 1 UNK 0.0315
61 H31 -3.5521 -4.7598 -1.5587 H 1 UNK 0.0315
@<TRIPOS>BOND
1 1 16 1
2 1 28 1
3 2 9 1
4 2 24 1
5 3 24 2
6 4 27 2
7 5 28 2
8 6 7 1
9 6 9 1
10 6 11 1
11 6 17 1
12 7 8 1
13 7 12 1
14 8 10 1
15 8 16 1
16 9 15 1
17 9 18 1
18 10 13 1
19 10 14 1
20 11 14 1
21 12 15 1
22 13 19 1
23 13 21 1
24 13 22 1
25 16 20 1
26 18 23 1
27 19 20 1
28 19 26 2
29 21 25 1
30 23 24 1
31 25 27 1
32 26 27 1
33 28 29 1
34 7 30 1
35 8 31 1
36 10 32 1
37 11 33 1
38 11 34 1
39 12 35 1
40 12 36 1
41 14 37 1
42 14 38 1
43 15 39 1
44 15 40 1
45 16 41 1
46 17 42 1
47 17 43 1
48 17 44 1
49 18 45 1
50 18 46 1
51 20 47 1
52 20 48 1
53 21 49 1
54 21 50 1
55 22 51 1
56 22 52 1
57 22 53 1
58 23 54 1
59 23 55 1
60 25 56 1
61 25 57 1
62 26 58 1
63 29 59 1
64 29 60 1
65 29 61 1
@<TRIPOS>MOLECULE
FDBD00299
37 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.2042 -2.1333 0.9271 O.3 1 UNK -0.4674
2 O1 -0.1037 -2.7833 -1.2609 O.2 1 UNK -0.2499
3 N -1.3120 1.6427 -0.3159 N.4 1 UNK 0.2300
4 C -1.2425 0.2183 0.0339 C.3 1 UNK -0.0053
5 C1 -2.5386 -0.5031 -0.3606 C.3 1 UNK -0.0084
6 C2 -0.0430 -0.4113 -0.6720 C.3 1 UNK 0.1238
7 C3 -3.7572 0.1638 0.2717 C.3 1 UNK -0.0431
8 C4 -3.7666 1.6585 -0.0300 C.3 1 UNK -0.0124
9 C5 -2.4360 2.3066 0.3450 C.3 1 UNK -0.0334
10 C6 1.2688 0.2663 -0.3052 C.ar 1 UNK -0.0284
11 C7 0.0026 -1.9122 -0.4071 C.2 1 UNK 0.3198
12 C8 1.4350 0.7493 0.9768 C.ar 1 UNK -0.0576
13 C9 2.2536 0.3781 -1.2657 C.ar 1 UNK -0.0576
14 C10 2.6376 1.3708 1.3130 C.ar 1 UNK -0.0615
15 C11 3.4563 0.9995 -0.9295 C.ar 1 UNK -0.0615
16 C12 3.6483 1.4958 0.3598 C.ar 1 UNK -0.0617
17 C13 0.2932 -3.5068 1.3197 C.3 1 UNK 0.0817
18 H -1.4236 1.7302 -1.3260 H 1 UNK 0.2016
19 H1 -0.4499 2.0897 -0.0040 H 1 UNK 0.2016
20 H2 -1.1247 0.1211 1.0929 H 1 UNK 0.0862
21 H3 -2.4865 -1.5195 -0.0302 H 1 UNK 0.0320
22 H4 -2.6414 -0.4565 -1.4246 H 1 UNK 0.0320
23 H5 -0.1712 -0.2593 -1.7234 H 1 UNK 0.0519
24 H6 -3.7273 0.0189 1.3314 H 1 UNK 0.0269
25 H7 -4.6427 -0.2766 -0.1367 H 1 UNK 0.0269
26 H8 -4.5510 2.1226 0.5306 H 1 UNK 0.0317
27 H9 -3.9236 1.7909 -1.0801 H 1 UNK 0.0317
28 H10 -2.4547 3.3350 0.0502 H 1 UNK 0.0814
29 H11 -2.3046 2.2164 1.4031 H 1 UNK 0.0814
30 H12 0.6817 0.6522 1.6755 H 1 UNK 0.0621
31 H13 2.1026 0.0080 -2.2171 H 1 UNK 0.0621
32 H14 2.7796 1.7381 2.2669 H 1 UNK 0.0618
33 H15 4.2041 1.0920 -1.6347 H 1 UNK 0.0618
34 H16 4.5381 1.9555 0.6085 H 1 UNK 0.0618
35 H17 0.4503 -3.5662 2.3764 H 1 UNK 0.0661
36 H18 1.1120 -3.9709 0.8108 H 1 UNK 0.0661
37 H19 -0.6162 -4.0101 1.0654 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 11 1
2 1 17 1
3 2 11 2
4 3 4 1
5 3 9 1
6 4 5 1
7 4 6 1
8 5 7 1
9 6 10 1
10 6 11 1
11 7 8 1
12 8 9 1
13 10 12 ar
14 10 13 ar
15 12 14 ar
16 13 15 ar
17 14 16 ar
18 15 16 ar
19 3 18 1
20 3 19 1
21 4 20 1
22 5 21 1
23 5 22 1
24 6 23 1
25 7 24 1
26 7 25 1
27 8 26 1
28 8 27 1
29 9 28 1
30 9 29 1
31 12 30 1
32 13 31 1
33 14 32 1
34 15 33 1
35 16 34 1
36 17 35 1
37 17 36 1
38 17 37 1
@<TRIPOS>MOLECULE
FDBD00300
32 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.8874 -0.1709 -0.7491 O.3 1 UNK -0.4856
2 O1 -1.6689 -0.9312 -1.5925 O.3 1 UNK -0.3850
3 O2 -3.8435 -0.3665 0.1091 O.3 1 UNK -0.4478
4 O3 2.8936 -1.9851 -0.1072 O.3 1 UNK -0.4915
5 O4 -5.2135 1.4180 0.5973 O.2 1 UNK -0.2267
6 N -6.0376 -0.7256 0.4841 N.am 1 UNK -0.2950
7 C -1.4728 -0.2816 -0.3344 C.3 1 UNK 0.1231
8 C1 -0.2561 0.6260 -0.4585 C.3 1 UNK 0.1188
9 C2 -2.7284 0.5128 0.0066 C.3 1 UNK 0.1231
10 C3 2.0908 0.2598 -0.3338 C.ar 1 UNK 0.1620
11 C4 3.1138 -0.6447 -0.0064 C.ar 1 UNK 0.1615
12 C5 2.3452 1.6358 -0.2198 C.ar 1 UNK -0.0163
13 C6 4.3586 -0.1848 0.4236 C.ar 1 UNK -0.0163
14 C7 3.5899 2.0956 0.2102 C.ar 1 UNK -0.0581
15 C8 4.5965 1.1854 0.5319 C.ar 1 UNK -0.0581
16 C9 -5.0425 0.2176 0.4127 C.2 1 UNK 0.3977
17 C10 2.3874 -2.6604 1.0263 C.3 1 UNK 0.0790
18 H -0.8755 -1.4406 -1.8205 H 1 UNK 0.2101
19 H1 -5.8290 -1.6743 0.3241 H 1 UNK 0.1482
20 H2 -6.9598 -0.4532 0.6953 H 1 UNK 0.1482
21 H3 -1.3004 -0.9871 0.4513 H 1 UNK 0.0662
22 H4 -0.4129 1.3305 -1.2485 H 1 UNK 0.0724
23 H5 -0.1046 1.1558 0.4587 H 1 UNK 0.0724
24 H6 -2.5870 1.0171 0.9396 H 1 UNK 0.0725
25 H7 -2.9137 1.2290 -0.7664 H 1 UNK 0.0725
26 H8 1.6040 2.3137 -0.4565 H 1 UNK 0.0655
27 H9 5.1035 -0.8583 0.6616 H 1 UNK 0.0655
28 H10 3.7660 3.1093 0.2903 H 1 UNK 0.0619
29 H11 5.5174 1.5256 0.8501 H 1 UNK 0.0619
30 H12 2.2668 -3.6989 0.7984 H 1 UNK 0.0660
31 H13 1.4404 -2.2424 1.2971 H 1 UNK 0.0660
32 H14 3.0717 -2.5513 1.8416 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 8 1
2 1 10 1
3 2 7 1
4 3 9 1
5 3 16 1
6 4 11 1
7 4 17 1
8 5 16 2
9 6 16 am
10 7 8 1
11 7 9 1
12 10 11 ar
13 10 12 ar
14 11 13 ar
15 12 14 ar
16 13 15 ar
17 14 15 ar
18 2 18 1
19 6 19 1
20 6 20 1
21 7 21 1
22 8 22 1
23 8 23 1
24 9 24 1
25 9 25 1
26 12 26 1
27 13 27 1
28 14 28 1
29 15 29 1
30 17 30 1
31 17 31 1
32 17 32 1
@<TRIPOS>MOLECULE
FDBD00301
45 47 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O -1.0401 0.8040 0.1279 O.3 1 UNK -0.4605
2 C 0.1120 0.1233 0.1593 C.2 1 UNK 0.3171
3 C1 1.3364 0.9650 -0.0719 C.3 1 UNK 0.1044
4 O1 0.1870 -1.0794 0.3624 O.2 1 UNK -0.2501
5 C2 1.3142 1.5536 -1.4960 C.3 1 UNK 0.0612
6 O2 2.3876 2.4860 -1.6495 O.3 1 UNK -0.3939
7 C3 2.6258 0.1808 0.1625 C.ar 1 UNK -0.0315
8 C4 3.0144 -0.8262 -0.7257 C.ar 1 UNK -0.0577
9 C5 3.4202 0.4759 1.2733 C.ar 1 UNK -0.0577
10 C6 4.6010 -0.2366 1.4975 C.ar 1 UNK -0.0615
11 C7 4.9881 -1.2444 0.6104 C.ar 1 UNK -0.0617
12 C8 4.1948 -1.5391 -0.5015 C.ar 1 UNK -0.0615
13 C9 -3.7769 -1.6517 -0.8485 C.3 1 UNK -0.0173
14 C10 -2.3867 -0.9770 -0.8960 C.3 1 UNK 0.0277
15 C11 -3.9673 -2.3090 0.5334 C.3 1 UNK -0.0045
16 C12 -4.6023 -1.2046 1.4033 C.3 1 UNK -0.0045
17 C13 -4.7296 0.0075 0.4584 C.3 1 UNK -0.0173
18 C14 -3.4345 0.8481 0.5420 C.3 1 UNK 0.0277
19 C15 -2.1881 -0.0367 0.3167 C.3 1 UNK 0.1133
20 N -4.8167 -0.6105 -0.8746 N.4 1 UNK 0.2376
21 C16 -4.6917 0.3411 -1.9916 C.3 1 UNK -0.0426
22 H 1.3184 1.7633 0.6404 H 1 UNK 0.0485
23 H1 0.3826 2.0538 -1.6595 H 1 UNK 0.0568
24 H2 1.4275 0.7628 -2.2078 H 1 UNK 0.0568
25 H3 2.2869 3.2039 -1.0050 H 1 UNK 0.2094
26 H4 2.4291 -1.0432 -1.5475 H 1 UNK 0.0621
27 H5 3.1347 1.2204 1.9284 H 1 UNK 0.0621
28 H6 5.1873 -0.0185 2.3183 H 1 UNK 0.0618
29 H7 5.8599 -1.7711 0.7764 H 1 UNK 0.0618
30 H8 4.4808 -2.2832 -1.1569 H 1 UNK 0.0618
31 H9 -3.8435 -2.3417 -1.6636 H 1 UNK 0.0852
32 H10 -2.3042 -0.4076 -1.7981 H 1 UNK 0.0356
33 H11 -1.6357 -1.7385 -0.8650 H 1 UNK 0.0356
34 H12 -3.0259 -2.6154 0.9392 H 1 UNK 0.0322
35 H13 -4.5752 -3.1882 0.4851 H 1 UNK 0.0322
36 H14 -3.9724 -0.9703 2.2359 H 1 UNK 0.0322
37 H15 -5.5452 -1.5016 1.8127 H 1 UNK 0.0322
38 H16 -5.5579 0.6446 0.6882 H 1 UNK 0.0852
39 H17 -3.3725 1.3010 1.5095 H 1 UNK 0.0356
40 H18 -3.4638 1.5983 -0.2204 H 1 UNK 0.0356
41 H19 -2.0367 -0.6532 1.1781 H 1 UNK 0.0738
42 H20 -5.7419 -1.0005 -1.0540 H 1 UNK 0.2036
43 H21 -3.7459 0.8379 -1.9327 H 1 UNK 0.0778
44 H22 -5.4785 1.0640 -1.9340 H 1 UNK 0.0778
45 H23 -4.7599 -0.1872 -2.9196 H 1 UNK 0.0778
@<TRIPOS>BOND
1 1 2 1
2 2 4 2
3 2 3 1
4 3 5 1
5 3 7 1
6 5 6 1
7 7 9 ar
8 7 8 ar
9 8 12 ar
10 9 10 ar
11 10 11 ar
12 12 11 ar
13 13 14 1
14 20 13 1
15 13 15 1
16 16 15 1
17 17 16 1
18 17 20 1
19 18 17 1
20 19 18 1
21 19 1 1
22 19 14 1
23 20 21 1
24 3 22 1
25 5 23 1
26 5 24 1
27 6 25 1
28 8 26 1
29 9 27 1
30 10 28 1
31 11 29 1
32 12 30 1
33 13 31 1
34 14 32 1
35 14 33 1
36 15 34 1
37 15 35 1
38 16 36 1
39 16 37 1
40 17 38 1
41 18 39 1
42 18 40 1
43 19 41 1
44 20 42 1
45 21 43 1
46 21 44 1
47 21 45 1
@<TRIPOS>MOLECULE
FDBD00302
45 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.3553 -1.9444 -1.4582 O.2 1 UNK -0.2750
2 N -1.8657 0.5312 0.2029 N.4 1 UNK -0.1459
3 N1 -0.4996 2.2015 -0.3847 N.4 1 UNK -0.2962
4 N2 0.1982 -3.6172 0.0469 N.am 1 UNK -0.3071
5 C -0.5870 0.0650 0.3721 C.3 1 UNK 0.2240
6 C1 0.2307 1.1077 0.0050 C.3 1 UNK 0.1197
7 C2 -1.7599 1.8388 -0.2599 C.3 1 UNK 0.2890
8 C3 -0.2761 -1.2962 0.8546 C.3 1 UNK 0.1115
9 C4 1.6614 1.0782 0.0175 C.3 1 UNK 0.0046
10 C5 -3.0792 -0.1132 0.4274 C.3 1 UNK 0.1820
11 C6 -4.2303 0.5443 0.1910 C.3 1 UNK 0.0138
12 C7 -2.9766 2.5357 -0.5105 C.3 1 UNK 0.0297
13 C8 -0.1508 -2.3047 -0.2956 C.2 1 UNK 0.2253
14 C9 -4.1557 1.9207 -0.2964 C.3 1 UNK -0.0454
15 C10 2.3652 0.6615 -1.1154 C.3 1 UNK -0.0522
16 C11 2.3619 1.4660 1.1627 C.3 1 UNK -0.0522
17 C12 -5.5857 -0.0511 0.3980 C.3 1 UNK -0.0341
18 C13 4.4554 1.0202 0.0420 C.3 1 UNK -0.0504
19 C14 3.7598 0.6324 -1.1032 C.3 1 UNK -0.0582
20 C15 3.7564 1.4371 1.1748 C.3 1 UNK -0.0582
21 C16 0.3496 -4.6739 -0.9509 C.3 1 UNK 0.0028
22 C17 0.4369 -4.0288 1.4251 C.3 1 UNK 0.0028
23 C18 5.9463 0.9893 0.0551 C.3 1 UNK -0.0397
24 H -0.1556 3.0713 -0.6919 H 1 UNK 0.1717
25 H1 -1.0588 -1.6166 1.5100 H 1 UNK 0.0468
26 H2 0.6653 -1.2578 1.3617 H 1 UNK 0.0468
27 H3 -3.0964 -1.0859 0.7718 H 1 UNK 0.1384
28 H4 -2.9548 3.5083 -0.8549 H 1 UNK 0.0701
29 H5 -5.0308 2.4354 -0.4816 H 1 UNK 0.0625
30 H6 1.8519 0.3745 -1.9634 H 1 UNK 0.0624
31 H7 1.8462 1.7746 2.0017 H 1 UNK 0.0624
32 H8 -5.4837 -1.0550 0.7539 H 1 UNK 0.0279
33 H9 -6.1194 -0.0540 -0.5294 H 1 UNK 0.0279
34 H10 -6.1242 0.5295 1.1176 H 1 UNK 0.0279
35 H11 4.2769 0.3240 -1.9414 H 1 UNK 0.0620
36 H12 4.2711 1.7242 2.0220 H 1 UNK 0.0620
37 H13 0.1552 -4.2754 -1.9247 H 1 UNK 0.0428
38 H14 -0.3433 -5.4624 -0.7433 H 1 UNK 0.0428
39 H15 1.3478 -5.0577 -0.9153 H 1 UNK 0.0428
40 H16 0.3025 -3.1903 2.0761 H 1 UNK 0.0428
41 H17 1.4372 -4.3967 1.5193 H 1 UNK 0.0428
42 H18 -0.2538 -4.8014 1.6913 H 1 UNK 0.0428
43 H19 6.3043 0.6458 -0.8929 H 1 UNK 0.0278
44 H20 6.2826 0.3264 0.8248 H 1 UNK 0.0278
45 H21 6.3218 1.9735 0.2428 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 13 2
2 2 5 1
3 2 7 1
4 2 10 1
5 3 6 1
6 3 7 1
7 4 13 am
8 4 21 1
9 4 22 1
10 5 6 1
11 5 8 1
12 6 9 1
13 7 12 1
14 8 13 1
15 9 15 1
16 9 16 1
17 10 11 1
18 11 14 1
19 11 17 1
20 12 14 1
21 15 19 1
22 16 20 1
23 18 19 1
24 18 20 1
25 18 23 1
26 3 24 1
27 8 25 1
28 8 26 1
29 10 27 1
30 12 28 1
31 14 29 1
32 15 30 1
33 16 31 1
34 17 32 1
35 17 33 1
36 17 34 1
37 19 35 1
38 20 36 1
39 21 37 1
40 21 38 1
41 21 39 1
42 22 40 1
43 22 41 1
44 22 42 1
45 23 43 1
46 23 44 1
47 23 45 1
@<TRIPOS>MOLECULE
FDBD00303
43 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.6199 1.5080 -0.0625 O.3 1 UNK -0.4644
2 O1 1.5277 -2.2130 0.0950 O.3 1 UNK -0.4644
3 O2 5.2684 1.0234 -1.6069 O.2 1 UNK -0.2512
4 O3 1.3900 -4.2366 1.2007 O.2 1 UNK -0.2512
5 N -1.5083 1.2507 0.9952 N.ar 1 UNK -0.1643
6 N1 -2.9882 2.8415 0.5659 N.ar 1 UNK -0.3005
7 N2 -2.5449 -0.6281 -0.1367 N.ar 1 UNK -0.1512
8 N3 -4.6446 0.0376 -1.1877 N.ar 1 UNK -0.2207
9 N4 -3.8491 -2.1611 -1.3302 N.pl3 1 UNK -0.3273
10 C 2.1619 -0.0710 1.0622 C.3 1 UNK 0.0333
11 C1 0.8945 0.6695 0.5711 C.3 1 UNK 0.0161
12 C2 -0.3066 0.6147 1.5228 C.3 1 UNK 0.1545
13 C3 3.3071 0.1254 0.0534 C.3 1 UNK 0.0985
14 C4 1.9265 -1.5697 1.2975 C.3 1 UNK 0.0985
15 C5 -2.4772 0.6519 0.2585 C.ar 1 UNK 0.3343
16 C6 -1.8472 2.5583 1.1588 C.ar 1 UNK 0.2476
17 C7 -3.3930 1.6591 -0.0008 C.ar 1 UNK 0.1553
18 C8 -4.5106 1.3142 -0.7543 C.ar 1 UNK 0.0628
19 C9 4.6273 1.8187 -0.9333 C.2 1 UNK 0.3040
20 C10 1.2898 -3.5568 0.1884 C.2 1 UNK 0.3040
21 C11 -3.6678 -0.8412 -0.8570 C.ar 1 UNK 0.2181
22 C12 4.8449 3.3015 -0.9522 C.3 1 UNK 0.0332
23 C13 0.8796 -4.0969 -1.1481 C.3 1 UNK 0.0332
24 H -3.4496 3.7107 0.5358 H 1 UNK 0.1712
25 H1 -3.1786 -2.8530 -1.1278 H 1 UNK 0.1452
26 H2 -4.6458 -2.3883 -1.8621 H 1 UNK 0.1452
27 H3 2.4247 0.3559 2.0075 H 1 UNK 0.0369
28 H4 0.5980 0.2351 -0.3607 H 1 UNK 0.0331
29 H5 1.1655 1.7019 0.4958 H 1 UNK 0.0331
30 H6 -0.5298 -0.4121 1.7247 H 1 UNK 0.1032
31 H7 -0.0300 1.1559 2.4034 H 1 UNK 0.1032
32 H8 4.1719 -0.4067 0.3908 H 1 UNK 0.0701
33 H9 3.0021 -0.2475 -0.9020 H 1 UNK 0.0701
34 H10 2.8328 -2.0160 1.6501 H 1 UNK 0.0701
35 H11 1.1479 -1.6848 2.0224 H 1 UNK 0.0701
36 H12 -1.2802 3.2432 1.6827 H 1 UNK 0.1599
37 H13 -5.2277 2.0212 -0.9800 H 1 UNK 0.0854
38 H14 4.1597 3.7712 -0.2778 H 1 UNK 0.0342
39 H15 4.6822 3.6733 -1.9423 H 1 UNK 0.0342
40 H16 5.8481 3.5186 -0.6500 H 1 UNK 0.0342
41 H17 0.8689 -3.3031 -1.8655 H 1 UNK 0.0342
42 H18 -0.0984 -4.5248 -1.0750 H 1 UNK 0.0342
43 H19 1.5754 -4.8484 -1.4580 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 13 1
2 1 19 1
3 2 14 1
4 2 20 1
5 3 19 2
6 4 20 2
7 5 12 1
8 5 15 ar
9 5 16 ar
10 6 16 ar
11 6 17 ar
12 7 15 ar
13 7 21 ar
14 8 18 ar
15 8 21 ar
16 9 21 1
17 10 11 1
18 10 13 1
19 10 14 1
20 11 12 1
21 15 17 ar
22 17 18 ar
23 19 22 1
24 20 23 1
25 6 24 1
26 9 25 1
27 9 26 1
28 10 27 1
29 11 28 1
30 11 29 1
31 12 30 1
32 12 31 1
33 13 32 1
34 13 33 1
35 14 34 1
36 14 35 1
37 16 36 1
38 18 37 1
39 22 38 1
40 22 39 1
41 22 40 1
42 23 41 1
43 23 42 1
44 23 43 1
@<TRIPOS>MOLECULE
FDBD00304
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -2.6672 1.5652 0.5685 N.4 1 UNK 0.2381
2 N1 2.0212 2.2611 -0.2203 N.ar 1 UNK -0.2550
3 C -4.0433 1.1982 0.9016 C.3 1 UNK -0.0314
4 C1 -2.5669 1.3875 -0.8799 C.3 1 UNK -0.0314
5 C2 -4.8481 1.8471 -0.2147 C.3 1 UNK -0.0077
6 C3 -3.8789 1.9683 -1.3866 C.3 1 UNK -0.0077
7 C4 -1.6887 0.7695 1.2950 C.3 1 UNK -0.0121
8 C5 -0.2845 1.1693 0.9320 C.2 1 UNK -0.0297
9 C6 0.6975 0.3911 0.4247 C.2 1 UNK 0.0085
10 C7 0.3850 -1.0419 0.1835 C.ar 1 UNK -0.0160
11 C8 2.0280 0.9654 0.1241 C.ar 1 UNK 0.0714
12 C9 0.6138 -1.9522 1.1940 C.ar 1 UNK -0.0537
13 C10 -0.1236 -1.4149 -1.0431 C.ar 1 UNK -0.0537
14 C11 3.1366 0.1605 0.2135 C.ar 1 UNK -0.0357
15 C12 -0.1948 -3.7007 -0.2641 C.ar 1 UNK -0.0504
16 C13 0.3206 -3.2969 0.9676 C.ar 1 UNK -0.0583
17 C14 -0.4168 -2.7596 -1.2694 C.ar 1 UNK -0.0583
18 C15 4.3644 0.7436 -0.0797 C.ar 1 UNK -0.0583
19 C16 -0.5090 -5.1385 -0.5055 C.3 1 UNK -0.0397
20 C17 3.2326 2.7932 -0.4981 C.ar 1 UNK 0.0283
21 C18 4.4219 2.0846 -0.4430 C.ar 1 UNK -0.0436
22 H -2.4584 2.5250 0.8435 H 1 UNK 0.2037
23 H1 -4.3254 1.5891 1.8569 H 1 UNK 0.0814
24 H2 -4.1935 0.1411 0.9712 H 1 UNK 0.0814
25 H3 -2.4804 0.3521 -1.1354 H 1 UNK 0.0814
26 H4 -1.7050 1.8586 -1.3042 H 1 UNK 0.0814
27 H5 -5.1961 2.8132 0.0861 H 1 UNK 0.0319
28 H6 -5.7145 1.2731 -0.4694 H 1 UNK 0.0319
29 H7 -4.2357 1.4117 -2.2279 H 1 UNK 0.0319
30 H8 -3.7689 2.9817 -1.7118 H 1 UNK 0.0319
31 H9 -1.8308 -0.2633 1.0543 H 1 UNK 0.0861
32 H10 -1.8280 0.9354 2.3429 H 1 UNK 0.0861
33 H11 -0.0410 2.1597 1.0897 H 1 UNK 0.0632
34 H12 0.9953 -1.6438 2.1019 H 1 UNK 0.0624
35 H13 -0.2844 -0.7112 -1.7807 H 1 UNK 0.0624
36 H14 3.0621 -0.8321 0.4859 H 1 UNK 0.0639
37 H15 0.4850 -3.9932 1.7114 H 1 UNK 0.0620
38 H16 -0.7980 -3.0583 -2.1807 H 1 UNK 0.0620
39 H17 5.2295 0.1834 -0.0279 H 1 UNK 0.0619
40 H18 -0.2759 -5.7065 0.3708 H 1 UNK 0.0278
41 H19 0.0730 -5.4975 -1.3285 H 1 UNK 0.0278
42 H20 -1.5495 -5.2431 -0.7320 H 1 UNK 0.0278
43 H21 3.2740 3.7885 -0.7678 H 1 UNK 0.0830
44 H22 5.3222 2.5378 -0.6646 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 3 1
2 1 4 1
3 1 7 1
4 2 11 ar
5 2 20 ar
6 3 5 1
7 4 6 1
8 5 6 1
9 7 8 1
10 8 9 2
11 9 10 1
12 9 11 1
13 10 12 ar
14 10 13 ar
15 11 14 ar
16 12 16 ar
17 13 17 ar
18 14 18 ar
19 15 16 ar
20 15 17 ar
21 15 19 1
22 18 21 ar
23 20 21 ar
24 1 22 1
25 3 23 1
26 3 24 1
27 4 25 1
28 4 26 1
29 5 27 1
30 5 28 1
31 6 29 1
32 6 30 1
33 7 31 1
34 7 32 1
35 8 33 1
36 12 34 1
37 13 35 1
38 14 36 1
39 16 37 1
40 17 38 1
41 18 39 1
42 19 40 1
43 19 41 1
44 19 42 1
45 20 43 1
46 21 44 1
@<TRIPOS>MOLECULE
FDBD00305
33 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.1513 -1.2754 0.1582 O.3 1 UNK -0.3414
2 O1 0.3828 2.4014 0.7864 O.3 1 UNK -0.3871
3 O2 3.0963 2.2699 -0.1709 O.3 1 UNK -0.3865
4 O3 0.6777 -1.1423 -1.6898 O.3 1 UNK -0.3654
5 O4 4.8092 -1.6487 -0.3418 O.3 1 UNK -0.3924
6 O5 -2.0580 -1.1403 1.6793 O.2 1 UNK -0.2508
7 O6 -4.9634 0.6576 -1.4029 O.2 1 UNK -0.1256
8 N -1.2565 0.1558 -0.0422 N.am 1 UNK -0.2876
9 N1 -3.5745 -0.2669 0.1601 N.am 1 UNK -0.1443
10 N2 -3.7795 0.5635 -1.0614 N.2 1 UNK 0.0524
11 C 0.9071 1.3201 0.0130 C.3 1 UNK 0.1065
12 C1 0.1281 0.0479 0.3570 C.3 1 UNK 0.1036
13 C2 2.3910 1.1471 0.3522 C.3 1 UNK 0.1112
14 C3 2.9488 -0.1539 -0.2368 C.3 1 UNK 0.1129
15 C4 0.7898 -1.1839 -0.2684 C.3 1 UNK 0.1777
16 C5 4.3736 -0.4314 0.2348 C.3 1 UNK 0.0730
17 C6 -2.2815 -0.4651 0.6694 C.2 1 UNK 0.3243
18 C7 -4.7422 -0.8554 0.8039 C.3 1 UNK 0.0309
19 H -0.5574 2.5206 0.5798 H 1 UNK 0.2100
20 H1 2.7338 3.0853 0.2095 H 1 UNK 0.2100
21 H2 1.1007 -1.9277 -2.0706 H 1 UNK 0.2125
22 H3 5.7148 -1.8386 -0.0506 H 1 UNK 0.2095
23 H4 -1.4828 0.6842 -0.8415 H 1 UNK 0.1509
24 H5 0.8086 1.5187 -1.0338 H 1 UNK 0.0640
25 H6 0.1484 -0.0708 1.4202 H 1 UNK 0.0575
26 H7 2.5111 1.0902 1.4139 H 1 UNK 0.0646
27 H8 2.9349 -0.0261 -1.2990 H 1 UNK 0.0647
28 H9 0.2834 -2.0660 0.0639 H 1 UNK 0.0928
29 H10 5.0176 0.3652 -0.0745 H 1 UNK 0.0584
30 H11 4.3990 -0.5019 1.3022 H 1 UNK 0.0584
31 H12 -5.6234 -0.5842 0.2610 H 1 UNK 0.0450
32 H13 -4.8163 -0.4932 1.8080 H 1 UNK 0.0450
33 H14 -4.6441 -1.9208 0.8153 H 1 UNK 0.0450
@<TRIPOS>BOND
1 1 14 1
2 1 15 1
3 2 11 1
4 3 13 1
5 4 15 1
6 5 16 1
7 6 17 2
8 7 10 2
9 8 12 1
10 8 17 am
11 9 10 1
12 9 17 am
13 9 18 1
14 11 12 1
15 11 13 1
16 12 15 1
17 13 14 1
18 14 16 1
19 2 19 1
20 3 20 1
21 4 21 1
22 5 22 1
23 8 23 1
24 11 24 1
25 12 25 1
26 13 26 1
27 14 27 1
28 15 28 1
29 16 29 1
30 16 30 1
31 18 31 1
32 18 32 1
33 18 33 1
@<TRIPOS>MOLECULE
FDBD00306
61 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 1.3813 -14.9915 -0.1836 C.3 1 UNK 0.0001
2 H 0.9090 -15.1440 -1.1315 H 1 UNK 0.0315
3 H1 0.6179 -14.7444 0.5242 H 1 UNK 0.0315
4 C1 2.4230 -13.8566 -0.2595 C.3 1 UNK 0.0613
5 H2 2.3221 -13.1676 0.5529 H 1 UNK 0.0597
6 C2 3.7865 -14.5646 -0.2631 C.3 1 UNK -0.0029
7 H3 4.1141 -14.8098 -1.2518 H 1 UNK 0.0335
8 C3 3.5675 -15.8061 0.6125 C.3 1 UNK 0.0087
9 H4 3.6929 -15.6178 1.6583 H 1 UNK 0.0372
10 C4 4.5581 -16.8622 0.2250 C.2 1 UNK -0.0794
11 H5 4.5156 -17.2814 -0.7171 H 1 UNK 0.0574
12 C5 5.4947 -17.2660 1.0861 C.2 1 UNK -0.0567
13 H6 5.4962 -16.8736 2.0406 H 1 UNK 0.0597
14 C6 6.5471 -18.2723 0.7137 C.3 1 UNK 0.0814
15 C7 6.2485 -19.6049 1.4258 C.3 1 UNK -0.0324
16 H7 5.2950 -19.9728 1.1089 H 1 UNK 0.0260
17 H8 7.0063 -20.3188 1.1789 H 1 UNK 0.0260
18 H9 6.2367 -19.4489 2.4843 H 1 UNK 0.0260
19 O 6.5626 -18.4823 -0.7029 O.3 1 UNK -0.3848
20 H10 6.7506 -17.6434 -1.1521 H 1 UNK 0.2106
21 C8 7.9148 -17.7298 1.1730 C.3 1 UNK -0.0206
22 H11 7.9433 -17.7294 2.2426 H 1 UNK 0.0296
23 H12 8.0424 -16.7358 0.7980 H 1 UNK 0.0296
24 C9 9.0574 -18.6193 0.6472 C.3 1 UNK -0.0502
25 H13 8.9572 -19.6061 1.0484 H 1 UNK 0.0266
26 H14 9.0126 -18.6646 -0.4209 H 1 UNK 0.0266
27 C10 10.4077 -18.0213 1.0802 C.3 1 UNK -0.0532
28 H15 10.4543 -16.9938 0.7854 H 1 UNK 0.0265
29 H16 10.5045 -18.0914 2.1435 H 1 UNK 0.0265
30 C11 11.5522 -18.8013 0.4078 C.3 1 UNK -0.0559
31 H17 11.4954 -19.8317 0.6905 H 1 UNK 0.0263
32 H18 11.4645 -18.7174 -0.6553 H 1 UNK 0.0263
33 C12 12.9048 -18.2197 0.8585 C.3 1 UNK -0.0653
34 H19 12.9926 -18.3034 1.9216 H 1 UNK 0.0230
35 H20 13.6998 -18.7622 0.3911 H 1 UNK 0.0230
36 H21 12.9619 -17.1893 0.5760 H 1 UNK 0.0230
37 C13 4.8835 -13.6624 0.3319 C.3 1 UNK -0.0290
38 H22 4.4320 -12.8350 0.8384 H 1 UNK 0.0311
39 H23 5.4714 -14.2251 1.0267 H 1 UNK 0.0311
40 C14 5.7630 -13.1560 -0.7750 C.2 1 UNK -0.0876
41 H24 5.6062 -12.2028 -1.1382 H 1 UNK 0.0569
42 C15 6.7414 -13.8949 -1.3068 C.2 1 UNK -0.0879
43 H25 7.3119 -13.4937 -2.0675 H 1 UNK 0.0569
44 C16 7.0389 -15.2897 -0.8347 C.3 1 UNK -0.0343
45 H26 6.8996 -15.3358 0.2252 H 1 UNK 0.0307
46 H27 6.3775 -15.9758 -1.3213 H 1 UNK 0.0307
47 C17 8.4946 -15.6661 -1.1656 C.3 1 UNK -0.0394
48 H28 8.6189 -16.7242 -1.0658 H 1 UNK 0.0273
49 H29 8.7189 -15.3715 -2.1695 H 1 UNK 0.0273
50 C18 9.4498 -14.9457 -0.1946 C.3 1 UNK 0.0495
51 H30 9.2266 -13.8993 -0.2032 H 1 UNK 0.0379
52 H31 9.3171 -15.3438 0.7897 H 1 UNK 0.0379
53 C19 10.8781 -15.1405 -0.6179 C.2 1 UNK 0.3560
54 O1 11.7172 -15.4480 0.2693 O.co2 1 UNK -0.2464
55 O2 11.1681 -14.9953 -1.8364 O.co2 1 UNK -0.2464
56 O3 2.2622 -13.1184 -1.4730 O.3 1 UNK -0.3914
57 H32 2.3488 -13.7183 -2.2303 H 1 UNK 0.2098
58 C20 2.1366 -16.2581 0.2697 C.3 1 UNK 0.0641
59 H33 2.1310 -17.0072 -0.4943 H 1 UNK 0.0600
60 O4 1.5152 -16.8114 1.4323 O.3 1 UNK -0.3911
61 H34 1.5081 -16.1493 2.1412 H 1 UNK 0.2098
@<TRIPOS>BOND
1 58 1 1
2 4 1 1
3 4 56 1
4 6 4 1
5 58 60 1
6 8 58 1
7 6 37 1
8 37 40 1
9 40 42 2
10 42 44 1
11 44 47 1
12 47 50 1
13 50 53 1
14 53 55 ar
15 53 54 ar
16 8 6 1
17 10 8 1
18 12 10 2
19 21 24 1
20 24 27 1
21 27 30 1
22 30 33 1
23 14 12 1
24 14 21 1
25 14 19 1
26 14 15 1
27 1 3 1
28 1 2 1
29 4 5 1
30 56 57 1
31 58 59 1
32 60 61 1
33 6 7 1
34 37 39 1
35 37 38 1
36 40 41 1
37 42 43 1
38 44 46 1
39 44 45 1
40 47 49 1
41 47 48 1
42 50 52 1
43 50 51 1
44 8 9 1
45 10 11 1
46 12 13 1
47 21 23 1
48 21 22 1
49 24 26 1
50 24 25 1
51 27 29 1
52 27 28 1
53 30 32 1
54 30 31 1
55 33 36 1
56 33 35 1
57 33 34 1
58 19 20 1
59 15 18 1
60 15 17 1
61 15 16 1
@<TRIPOS>MOLECULE
FDBD00307
77 81 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.6168 -0.5487 1.4877 S.3 1 UNK -0.1311
2 S1 5.9651 -0.4751 -0.5542 S.3 1 UNK -0.0287
3 O 1.0621 3.5742 -0.5877 O.2 1 UNK -0.2731
4 O1 4.6782 3.7128 0.4549 O.co2 1 UNK -0.5433
5 O2 -2.4491 0.7188 1.7546 O.2 1 UNK -0.2738
6 O3 4.2484 2.6540 -1.5261 O.co2 1 UNK -0.5433
7 O4 -4.2244 1.5648 -1.7330 O.2 1 UNK -0.2748
8 O5 -1.1453 -5.8311 0.3846 O.3 1 UNK -0.3918
9 O6 -6.1140 -0.1399 1.4937 O.2 1 UNK -0.2962
10 N 2.1408 1.9404 0.7268 N.am 1 UNK -0.2533
11 N1 -0.7273 0.9717 0.2207 N.am 1 UNK -0.3002
12 N2 -4.0471 -0.2531 -0.2839 N.am 1 UNK -0.3030
13 N3 8.4524 -1.2348 -1.3563 N.ar 1 UNK -0.0403
14 N4 8.4513 -0.1353 0.5130 N.ar 1 UNK -0.1918
15 N5 9.7390 -1.1658 -0.9872 N.ar 1 UNK 0.1373
16 N6 -8.3607 1.1626 -1.5608 N.4 1 UNK 0.2301
17 N7 9.7323 -0.4918 0.1563 N.ar 1 UNK -0.0027
18 C 1.3631 1.2252 1.7223 C.3 1 UNK 0.1041
19 C1 0.1157 1.8355 1.0467 C.3 1 UNK 0.1284
20 C2 1.1295 2.6831 0.2264 C.2 1 UNK 0.2438
21 C3 3.4719 1.7553 0.5329 C.2 1 UNK 0.0607
22 C4 4.1196 0.6841 1.0499 C.2 1 UNK -0.0262
23 C5 3.4128 -0.4456 1.7956 C.3 1 UNK 0.0195
24 C6 -1.9595 0.4784 0.6526 C.2 1 UNK 0.2343
25 C7 5.6079 0.4511 0.9478 C.3 1 UNK 0.0293
26 C8 4.1647 2.7350 -0.3171 C.2 1 UNK 0.0860
27 C9 -2.6193 -0.4377 -0.3700 C.3 1 UNK 0.1022
28 C10 -2.2242 -1.8819 -0.1679 C.3 1 UNK -0.0139
29 C11 -2.4906 -2.4936 1.0461 C.3 1 UNK -0.0457
30 C12 -1.6043 -2.5661 -1.2003 C.3 1 UNK -0.0457
31 C13 -4.7193 0.7360 -0.9770 C.2 1 UNK 0.2291
32 C14 7.7249 -0.6085 -0.4337 C.ar 1 UNK 0.3637
33 C15 -2.1265 -3.8271 1.2328 C.3 1 UNK -0.0265
34 C16 -1.2405 -3.8997 -1.0136 C.3 1 UNK -0.0265
35 C17 -6.1723 0.7200 -0.7273 C.3 1 UNK 0.1332
36 C18 -1.5015 -4.5302 0.2031 C.3 1 UNK 0.0553
37 C19 -6.7918 0.2594 0.5530 C.2 1 UNK 0.1556
38 C20 -6.9988 1.1396 -1.6952 C.3 1 UNK -0.0151
39 C21 8.0792 -1.9094 -2.5739 C.3 1 UNK 0.1707
40 C22 -8.2836 0.3027 0.6501 C.3 1 UNK 0.0495
41 C23 -8.9894 0.7497 -0.4054 C.3 1 UNK -0.0187
42 C24 -10.4864 0.8211 -0.3812 C.3 1 UNK -0.0212
43 H -1.3961 -6.1134 1.2781 H 1 UNK 0.2098
44 H1 -0.4118 0.7275 -0.6793 H 1 UNK 0.1496
45 H2 -4.5658 -0.8582 0.2940 H 1 UNK 0.1495
46 H3 8.1601 0.3658 1.3088 H 1 UNK 0.1972
47 H4 -8.7312 0.5794 -2.3111 H 1 UNK 0.2016
48 H5 -8.5587 2.1632 -1.5656 H 1 UNK 0.2016
49 H6 1.4746 1.3045 2.7835 H 1 UNK 0.0644
50 H7 -0.6821 2.2337 1.6381 H 1 UNK 0.0622
51 H8 3.8568 -1.3722 1.4969 H 1 UNK 0.0423
52 H9 3.5313 -0.2419 2.8393 H 1 UNK 0.0423
53 H10 6.1155 1.3925 0.9162 H 1 UNK 0.0428
54 H11 5.9424 -0.1044 1.7989 H 1 UNK 0.0428
55 H12 -2.2837 -0.1803 -1.3529 H 1 UNK 0.0597
56 H13 -1.9125 -2.8959 -0.0278 H 1 UNK 0.0323
57 H14 -3.5478 -2.4341 1.2003 H 1 UNK 0.0269
58 H15 -1.8717 -1.9625 1.7388 H 1 UNK 0.0269
59 H16 -0.7100 -2.0289 -1.4381 H 1 UNK 0.0269
60 H17 -2.3556 -2.6124 -1.9608 H 1 UNK 0.0269
61 H18 -3.0222 -4.3612 1.4722 H 1 UNK 0.0290
62 H19 -1.3700 -3.7721 1.9875 H 1 UNK 0.0290
63 H20 -0.1836 -3.9564 -1.1704 H 1 UNK 0.0290
64 H21 -1.8688 -4.4247 -1.7024 H 1 UNK 0.0290
65 H22 -5.3558 0.4360 -0.0967 H 1 UNK 0.0526
66 H23 -2.3298 -4.7684 0.8371 H 1 UNK 0.0593
67 H24 -6.7082 2.1459 -1.9137 H 1 UNK 0.0825
68 H25 -6.8716 0.3719 -2.4296 H 1 UNK 0.0825
69 H26 8.9562 -2.2916 -3.0531 H 1 UNK 0.1018
70 H27 7.5875 -1.2196 -3.2276 H 1 UNK 0.1018
71 H28 7.4168 -2.7179 -2.3451 H 1 UNK 0.1018
72 H29 -8.5266 0.9324 1.4803 H 1 UNK 0.0397
73 H30 -8.5674 -0.7255 0.7344 H 1 UNK 0.0397
74 H31 -8.5488 0.3888 0.5004 H 1 UNK 0.0852
75 H32 -10.8411 1.1900 -1.3209 H 1 UNK 0.0284
76 H33 -10.7994 1.4799 0.4017 H 1 UNK 0.0284
77 H34 -10.8873 -0.1556 -0.2071 H 1 UNK 0.0284
@<TRIPOS>BOND
1 1 18 1
2 1 23 1
3 2 25 1
4 2 32 1
5 3 20 2
6 4 26 ar
7 5 24 2
8 6 26 ar
9 7 31 2
10 8 36 1
11 9 37 2
12 10 18 1
13 10 20 am
14 10 21 1
15 11 19 1
16 11 24 am
17 12 27 1
18 12 31 am
19 13 15 ar
20 13 32 ar
21 13 39 1
22 14 17 ar
23 14 32 ar
24 15 17 ar
25 16 38 1
26 16 41 1
27 18 19 1
28 19 20 1
29 21 22 2
30 21 26 1
31 22 23 1
32 22 25 1
33 24 27 1
34 27 28 1
35 28 29 1
36 28 30 1
37 29 33 1
38 30 34 1
39 31 35 1
40 33 36 1
41 34 36 1
42 35 37 1
43 35 38 1
44 37 40 1
45 40 41 1
46 41 42 1
47 8 43 1
48 11 44 1
49 12 45 1
50 14 46 1
51 16 47 1
52 16 48 1
53 18 49 1
54 19 50 1
55 23 51 1
56 23 52 1
57 25 53 1
58 25 54 1
59 27 55 1
60 28 56 1
61 29 57 1
62 29 58 1
63 30 59 1
64 30 60 1
65 33 61 1
66 33 62 1
67 34 63 1
68 34 64 1
69 35 65 1
70 36 66 1
71 38 67 1
72 38 68 1
73 39 69 1
74 39 70 1
75 39 71 1
76 40 72 1
77 40 73 1
78 41 74 1
79 42 75 1
80 42 76 1
81 42 77 1
@<TRIPOS>MOLECULE
FDBD00308
18 18 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -1.2673 -0.7488 -0.0293 C.3 1 UNK 0.0691
2 C1 0.0040 -1.4615 0.4763 C.3 1 UNK 0.0691
3 C2 1.2669 -0.7446 -0.0444 C.3 1 UNK 0.0691
4 C3 -1.2671 0.7300 0.4100 C.3 1 UNK 0.0691
5 C4 1.2671 0.7341 0.3953 C.3 1 UNK 0.0691
6 C5 -0.0042 1.4468 -0.1104 C.3 1 UNK 0.0691
7 Cl 2.7025 -1.5464 0.6073 Cl 1 UNK -0.1187
8 Cl1 -0.0035 3.1187 0.4669 Cl 1 UNK -0.1187
9 Cl2 -2.6923 -1.5551 0.6399 Cl 1 UNK -0.1187
10 Cl3 0.0033 -3.1333 -0.1011 Cl 1 UNK -0.1187
11 Cl4 -2.7025 1.5317 -0.2423 Cl 1 UNK -0.1187
12 Cl5 2.6923 1.5406 -0.2732 Cl 1 UNK -0.1187
13 H -1.2874 -0.7928 -1.0982 H 1 UNK 0.0495
14 H1 0.0103 -1.4415 1.5461 H 1 UNK 0.0495
15 H2 1.2743 -0.7883 -1.1135 H 1 UNK 0.0495
16 H3 -1.2747 0.7739 1.4791 H 1 UNK 0.0495
17 H4 1.2870 0.7779 1.4642 H 1 UNK 0.0495
18 H5 -0.0104 1.4268 -1.1802 H 1 UNK 0.0495
@<TRIPOS>BOND
1 1 9 1
2 1 2 1
3 2 10 1
4 2 3 1
5 3 7 1
6 1 4 1
7 4 11 1
8 3 5 1
9 5 6 1
10 5 12 1
11 6 4 1
12 6 8 1
13 1 13 1
14 2 14 1
15 3 15 1
16 4 16 1
17 5 17 1
18 6 18 1
@<TRIPOS>MOLECULE
FDBD00309
31 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -1.7980 2.5059 -0.1315 F 1 UNK -0.1653
2 F1 -3.3132 1.4566 -1.2959 F 1 UNK -0.1653
3 F2 -3.4855 1.5611 0.8746 F 1 UNK -0.1653
4 O 2.0134 0.2723 1.0117 O.3 1 UNK -0.3117
5 O1 4.6217 -0.7561 -0.2179 O.3 1 UNK -0.3888
6 O2 1.9123 3.0581 0.7242 O.3 1 UNK -0.3924
7 O3 0.2161 -3.3724 0.3045 O.2 1 UNK -0.1526
8 O4 -3.7940 -1.1605 -0.1134 O.2 1 UNK -0.2136
9 N 0.2561 -1.0406 0.1976 N.am 1 UNK -0.0490
10 N1 -1.7768 -2.2566 0.0954 N.am 1 UNK -0.0484
11 C 1.6815 -0.9309 0.3043 C.3 1 UNK 0.2710
12 C1 3.5607 0.0224 -0.7672 C.3 1 UNK 0.0922
13 C2 2.3707 -0.8655 -1.0489 C.3 1 UNK 0.0654
14 C3 3.0293 0.9881 0.2829 C.3 1 UNK 0.1143
15 C4 2.3847 2.2275 -0.3240 C.3 1 UNK 0.0731
16 C5 -0.4911 0.1247 0.0838 C.2 1 UNK 0.1979
17 C6 -0.3825 -2.2992 0.2067 C.2 1 UNK 0.6665
18 C7 -1.8251 0.1620 -0.0227 C.2 1 UNK 0.2312
19 C8 -2.5700 -1.1251 -0.0199 C.2 1 UNK 0.4320
20 C9 -2.6103 1.4283 -0.1442 C.3 1 UNK 0.4324
21 H 4.9555 -1.3689 -0.8917 H 1 UNK 0.2099
22 H1 1.4996 3.8510 0.3474 H 1 UNK 0.2095
23 H2 -2.2447 -3.1228 0.0994 H 1 UNK 0.4575
24 H3 2.0184 -1.8072 0.8176 H 1 UNK 0.1411
25 H4 3.9452 0.5114 -1.6378 H 1 UNK 0.0623
26 H5 1.7306 -0.4313 -1.7883 H 1 UNK 0.0382
27 H6 2.6376 -1.8256 -1.4385 H 1 UNK 0.0382
28 H7 3.8441 1.3200 0.8918 H 1 UNK 0.0647
29 H8 3.1074 2.7598 -0.9065 H 1 UNK 0.0584
30 H9 1.5698 1.9407 -0.9553 H 1 UNK 0.0584
31 H10 0.0167 1.0231 0.0812 H 1 UNK 0.1383
@<TRIPOS>BOND
1 1 20 1
2 2 20 1
3 3 20 1
4 4 11 1
5 4 14 1
6 5 12 1
7 6 15 1
8 7 17 2
9 8 19 2
10 9 11 1
11 9 16 1
12 9 17 am
13 10 17 am
14 10 19 am
15 11 13 1
16 12 13 1
17 12 14 1
18 14 15 1
19 16 18 2
20 18 19 1
21 18 20 1
22 5 21 1
23 6 22 1
24 10 23 1
25 11 24 1
26 12 25 1
27 13 26 1
28 13 27 1
29 14 28 1
30 15 29 1
31 15 30 1
32 16 31 1
@<TRIPOS>MOLECULE
FDBD00310
51 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.4866 -4.8788 0.2745 Cl 1 UNK -0.0835
2 S -4.4560 0.6694 0.2443 S.3 1 UNK -0.0857
3 N 3.3762 -0.4644 -0.4530 N.4 1 UNK 0.2427
4 N1 5.9844 0.3076 0.5266 N.4 1 UNK 0.2405
5 N2 -1.5123 0.2163 -0.6468 N.pl3 1 UNK -0.2981
6 C 3.5558 0.7365 0.3718 C.3 1 UNK 0.0094
7 C1 4.5931 -0.7416 -1.2259 C.3 1 UNK 0.0094
8 C2 2.2216 -0.3191 -1.3372 C.3 1 UNK -0.0300
9 C3 4.7669 0.5851 1.2986 C.3 1 UNK 0.0092
10 C4 5.8051 -0.8923 -0.3000 C.3 1 UNK 0.0092
11 C5 0.9217 -0.1220 -0.5541 C.3 1 UNK 0.0036
12 C6 -0.3049 0.0140 -1.4581 C.3 1 UNK 0.0221
13 C7 7.1381 0.1605 1.4118 C.3 1 UNK -0.0427
14 C8 -2.2082 -0.9401 -0.2122 C.ar 1 UNK 0.0493
15 C9 -1.8529 1.5494 -0.3043 C.ar 1 UNK 0.0479
16 C10 -3.5407 -0.8592 0.2385 C.ar 1 UNK 0.0342
17 C11 -3.1503 1.8770 0.1368 C.ar 1 UNK 0.0341
18 C12 -1.5955 -2.2119 -0.1756 C.ar 1 UNK -0.0209
19 C13 -0.9088 2.5985 -0.3532 C.ar 1 UNK -0.0393
20 C14 -4.2237 -2.0081 0.6758 C.ar 1 UNK -0.0448
21 C15 -3.4808 3.1994 0.4823 C.ar 1 UNK -0.0462
22 C16 -2.2775 -3.3497 0.2646 C.ar 1 UNK 0.0428
23 C17 -1.2413 3.9102 -0.0038 C.ar 1 UNK -0.0599
24 C18 -3.5940 -3.2482 0.6877 C.ar 1 UNK -0.0422
25 C19 -2.5295 4.2117 0.4110 C.ar 1 UNK -0.0606
26 H 3.2010 -1.2561 0.1658 H 1 UNK 0.2038
27 H1 6.1606 1.0999 -0.0912 H 1 UNK 0.2035
28 H2 2.6780 0.8896 0.9641 H 1 UNK 0.0868
29 H3 3.7208 1.5739 -0.2736 H 1 UNK 0.0868
30 H4 4.7689 0.0666 -1.9047 H 1 UNK 0.0868
31 H5 4.4566 -1.6570 -1.7629 H 1 UNK 0.0868
32 H6 2.1331 -1.2004 -1.9376 H 1 UNK 0.0815
33 H7 2.3769 0.5484 -1.9441 H 1 UNK 0.0815
34 H8 4.9011 1.4916 1.8510 H 1 UNK 0.0868
35 H9 4.5889 -0.2341 1.9635 H 1 UNK 0.0868
36 H10 5.6557 -1.7382 0.3380 H 1 UNK 0.0868
37 H11 6.6800 -1.0277 -0.9009 H 1 UNK 0.0868
38 H12 1.0104 0.7659 0.0364 H 1 UNK 0.0332
39 H13 0.7779 -0.9917 0.0524 H 1 UNK 0.0332
40 H14 -0.1725 0.8521 -2.1100 H 1 UNK 0.0470
41 H15 -0.4163 -0.8816 -2.0329 H 1 UNK 0.0470
42 H16 6.9780 -0.6662 2.0719 H 1 UNK 0.0778
43 H17 7.2643 1.0552 1.9849 H 1 UNK 0.0778
44 H18 8.0165 -0.0152 0.8266 H 1 UNK 0.0778
45 H19 -0.6147 -2.3040 -0.4831 H 1 UNK 0.0651
46 H20 0.0556 2.3903 -0.6560 H 1 UNK 0.0636
47 H21 -5.2032 -1.9302 0.9914 H 1 UNK 0.0630
48 H22 -4.4398 3.4213 0.7922 H 1 UNK 0.0629
49 H23 -0.5281 4.6543 -0.0545 H 1 UNK 0.0618
50 H24 -4.1029 -4.0865 1.0091 H 1 UNK 0.0632
51 H25 -2.7807 5.1799 0.6649 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 22 1
2 2 16 1
3 2 17 1
4 3 6 1
5 3 7 1
6 3 8 1
7 4 9 1
8 4 10 1
9 4 13 1
10 5 12 1
11 5 14 1
12 5 15 1
13 6 9 1
14 7 10 1
15 8 11 1
16 11 12 1
17 14 16 ar
18 14 18 ar
19 15 17 ar
20 15 19 ar
21 16 20 ar
22 17 21 ar
23 18 22 ar
24 19 23 ar
25 20 24 ar
26 21 25 ar
27 22 24 ar
28 23 25 ar
29 3 26 1
30 4 27 1
31 6 28 1
32 6 29 1
33 7 30 1
34 7 31 1
35 8 32 1
36 8 33 1
37 9 34 1
38 9 35 1
39 10 36 1
40 10 37 1
41 11 38 1
42 11 39 1
43 12 40 1
44 12 41 1
45 13 42 1
46 13 43 1
47 13 44 1
48 18 45 1
49 19 46 1
50 20 47 1
51 21 48 1
52 23 49 1
53 24 50 1
54 25 51 1
@<TRIPOS>MOLECULE
FDBD00311
44 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -4.0233 -0.2293 0.2279 N.4 1 UNK 0.2335
2 C -1.2581 -0.0937 -0.5897 C.2 1 UNK -0.0512
3 C1 -2.1513 1.1116 -0.7021 C.3 1 UNK 0.0097
4 C2 -1.9947 -1.4054 -0.5897 C.3 1 UNK 0.0097
5 C3 -3.2816 1.0389 0.3306 C.3 1 UNK -0.0284
6 C4 -3.1309 -1.3816 0.4390 C.3 1 UNK -0.0284
7 C5 0.0734 -0.0057 -0.4675 C.2 1 UNK -0.0100
8 C6 0.8595 -1.2558 -0.3639 C.ar 1 UNK -0.0102
9 C7 0.6882 1.3367 -0.3597 C.ar 1 UNK -0.0102
10 C8 -5.1268 -0.2549 1.1877 C.3 1 UNK -0.0431
11 C9 1.7203 -1.4864 0.7263 C.ar 1 UNK -0.0173
12 C10 1.5115 1.6747 0.7314 C.ar 1 UNK -0.0173
13 C11 0.7705 -2.2164 -1.3890 C.ar 1 UNK -0.0534
14 C12 0.4734 2.2803 -1.3818 C.ar 1 UNK -0.0534
15 C13 1.8658 -0.5635 1.8654 C.2 1 UNK -0.0534
16 C14 1.7773 0.7756 1.8678 C.2 1 UNK -0.0534
17 C15 2.4396 -2.6936 0.7808 C.ar 1 UNK -0.0540
18 C16 2.0663 2.9657 0.7897 C.ar 1 UNK -0.0540
19 C17 1.5031 -3.4007 -1.3247 C.ar 1 UNK -0.0611
20 C18 1.0446 3.5502 -1.3139 C.ar 1 UNK -0.0611
21 C19 2.3349 -3.6409 -0.2382 C.ar 1 UNK -0.0612
22 C20 1.8382 3.8941 -0.2263 C.ar 1 UNK -0.0612
23 H -4.4083 -0.2956 -0.7143 H 1 UNK 0.2031
24 H1 -2.5735 1.1468 -1.6846 H 1 UNK 0.0362
25 H2 -1.5706 1.9915 -0.5189 H 1 UNK 0.0362
26 H3 -1.3129 -2.1924 -0.3434 H 1 UNK 0.0362
27 H4 -2.4107 -1.5693 -1.5618 H 1 UNK 0.0362
28 H5 -2.8622 1.1183 1.3118 H 1 UNK 0.0817
29 H6 -3.9620 1.8429 0.1420 H 1 UNK 0.0817
30 H7 -3.6999 -2.2834 0.3501 H 1 UNK 0.0817
31 H8 -2.6998 -1.2991 1.4148 H 1 UNK 0.0817
32 H9 -4.7367 -0.1860 2.1816 H 1 UNK 0.0777
33 H10 -5.6712 -1.1698 1.0809 H 1 UNK 0.0777
34 H11 -5.7797 0.5724 1.0027 H 1 UNK 0.0777
35 H12 0.1549 -2.0417 -2.1987 H 1 UNK 0.0624
36 H13 -0.1145 2.0288 -2.1919 H 1 UNK 0.0624
37 H14 2.0608 -1.0031 2.7785 H 1 UNK 0.0624
38 H15 1.9127 1.2340 2.7824 H 1 UNK 0.0624
39 H16 3.0549 -2.8819 1.5876 H 1 UNK 0.0624
40 H17 2.6517 3.2306 1.5973 H 1 UNK 0.0624
41 H18 1.4277 -4.0973 -2.0824 H 1 UNK 0.0618
42 H19 0.8785 4.2332 -2.0695 H 1 UNK 0.0618
43 H20 2.8747 -4.5189 -0.1849 H 1 UNK 0.0618
44 H21 2.2583 4.8351 -0.1702 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 5 1
2 1 6 1
3 1 10 1
4 2 3 1
5 2 4 1
6 2 7 2
7 3 5 1
8 4 6 1
9 7 8 1
10 7 9 1
11 8 11 ar
12 8 13 ar
13 9 12 ar
14 9 14 ar
15 11 15 1
16 11 17 ar
17 12 16 1
18 12 18 ar
19 13 19 ar
20 14 20 ar
21 15 16 2
22 17 21 ar
23 18 22 ar
24 19 21 ar
25 20 22 ar
26 1 23 1
27 3 24 1
28 3 25 1
29 4 26 1
30 4 27 1
31 5 28 1
32 5 29 1
33 6 30 1
34 6 31 1
35 10 32 1
36 10 33 1
37 10 34 1
38 13 35 1
39 14 36 1
40 15 37 1
41 16 38 1
42 17 39 1
43 18 40 1
44 19 41 1
45 20 42 1
46 21 43 1
47 22 44 1
@<TRIPOS>MOLECULE
FDBD00313
41 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.3624 -2.7842 0.0617 S.O2 1 UNK 0.0618
2 S1 4.4629 -0.4159 -0.4424 S.O2 1 UNK 0.0566
3 F 2.3023 3.3031 0.6950 F 1 UNK -0.1658
4 F1 4.0348 2.1233 1.2521 F 1 UNK -0.1658
5 F2 3.6081 2.4991 -0.8468 F 1 UNK -0.1658
6 O 0.3709 -3.8311 0.7461 O.2 1 UNK -0.1529
7 O1 -0.7624 -2.9262 -1.3238 O.2 1 UNK -0.1529
8 O2 5.1659 0.6741 0.2171 O.2 1 UNK -0.1532
9 O3 4.8704 -1.7923 -0.2037 O.2 1 UNK -0.1532
10 N -1.7068 -2.3659 1.0207 N.3 1 UNK -0.1696
11 N1 -1.3449 0.0540 0.8261 N.pl3 1 UNK -0.3256
12 N2 4.4519 -0.1290 -2.1261 N.3 1 UNK -0.2035
13 C -2.3100 -1.0292 0.8258 C.3 1 UNK 0.0953
14 C1 0.5951 -1.3080 0.1540 C.ar 1 UNK 0.1279
15 C2 -0.0071 -0.0926 0.5054 C.ar 1 UNK 0.0556
16 C3 -3.1545 -0.9877 -0.4403 C.3 1 UNK 0.0056
17 C4 1.9603 -1.4097 -0.1319 C.ar 1 UNK -0.0066
18 C5 0.8286 1.0359 0.5609 C.ar 1 UNK -0.0254
19 C6 2.7593 -0.2727 -0.0722 C.ar 1 UNK 0.1186
20 C7 2.1943 0.9507 0.2740 C.ar 1 UNK 0.0829
21 C8 -4.2003 0.0919 -0.3754 C.ar 1 UNK -0.0443
22 C9 3.0180 2.1949 0.3446 C.3 1 UNK 0.4193
23 C10 -5.4534 -0.1997 0.1465 C.ar 1 UNK -0.0585
24 C11 -3.8988 1.3654 -0.8387 C.ar 1 UNK -0.0585
25 C12 -6.4231 0.8012 0.2063 C.ar 1 UNK -0.0615
26 C13 -4.8685 2.3663 -0.7789 C.ar 1 UNK -0.0615
27 C14 -6.1306 2.0842 -0.2563 C.ar 1 UNK -0.0617
28 H -1.4146 -2.4275 1.9960 H 1 UNK 0.1501
29 H1 -1.6631 0.9530 1.0707 H 1 UNK 0.1477
30 H2 5.4046 -0.1831 -2.4864 H 1 UNK 0.1442
31 H3 4.0709 0.7990 -2.3104 H 1 UNK 0.1442
32 H4 -2.9400 -0.8716 1.6762 H 1 UNK 0.0685
33 H5 -3.6394 -1.9333 -0.5651 H 1 UNK 0.0345
34 H6 -2.5078 -0.7769 -1.2663 H 1 UNK 0.0345
35 H7 2.3718 -2.3215 -0.3853 H 1 UNK 0.0657
36 H8 0.4245 1.9495 0.8197 H 1 UNK 0.0643
37 H9 -5.6659 -1.1502 0.4878 H 1 UNK 0.0620
38 H10 -2.9638 1.5701 -1.2246 H 1 UNK 0.0620
39 H11 -7.3569 0.5925 0.5928 H 1 UNK 0.0618
40 H12 -4.6521 3.3155 -1.1213 H 1 UNK 0.0618
41 H13 -6.8480 2.8247 -0.2119 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 2
2 1 7 2
3 1 10 1
4 1 14 1
5 2 8 2
6 2 9 2
7 2 12 1
8 2 19 1
9 3 22 1
10 4 22 1
11 5 22 1
12 10 13 1
13 11 13 1
14 11 15 1
15 13 16 1
16 14 15 ar
17 14 17 ar
18 15 18 ar
19 16 21 1
20 17 19 ar
21 18 20 ar
22 19 20 ar
23 20 22 1
24 21 23 ar
25 21 24 ar
26 23 25 ar
27 24 26 ar
28 25 27 ar
29 26 27 ar
30 10 28 1
31 11 29 1
32 12 30 1
33 12 31 1
34 13 32 1
35 16 33 1
36 16 34 1
37 17 35 1
38 18 36 1
39 23 37 1
40 24 38 1
41 25 39 1
42 26 40 1
43 27 41 1
@<TRIPOS>MOLECULE
FDBD00314
23 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.8177 1.8841 -0.0135 O.2 1 UNK -0.2747
2 N -2.1033 -0.6662 -0.0227 N.4 1 UNK 0.3496
3 N1 -2.3796 0.6473 0.0180 N.4 1 UNK 0.3261
4 N2 0.0355 -1.8203 -0.0004 N.4 1 UNK 0.2776
5 N3 2.0055 -0.4224 0.0069 N.am 1 UNK -0.2765
6 C -0.1352 0.5845 0.0054 C.3 1 UNK 0.1642
7 C1 -0.7301 -0.7809 -0.0070 C.3 1 UNK 0.0398
8 C2 -1.2163 1.3787 0.0068 C.3 1 UNK 0.0157
9 C3 1.3104 0.7697 -0.0027 C.2 1 UNK 0.2365
10 C4 1.3952 -1.5745 0.0095 C.3 1 UNK 0.0415
11 H -2.4811 -1.0790 -0.8755 H 1 UNK 0.2399
12 H1 -2.5221 -1.1546 0.7688 H 1 UNK 0.2399
13 H2 -2.9001 0.8556 0.8701 H 1 UNK 0.2329
14 H3 -2.9360 0.8954 -0.8001 H 1 UNK 0.2329
15 H4 -0.1759 -2.3682 -0.8343 H 1 UNK 0.2091
16 H5 -0.1622 -2.3003 0.8776 H 1 UNK 0.2091
17 H6 2.9898 -0.4023 0.0119 H 1 UNK 0.1537
18 H7 0.6492 1.3107 0.0526 H 1 UNK 0.0568
19 H8 -0.7082 -1.8506 -0.0182 H 1 UNK 0.1496
20 H9 -1.1889 2.0014 0.8765 H 1 UNK 0.0840
21 H10 -1.1999 1.9689 -0.8855 H 1 UNK 0.0840
22 H11 1.7672 -2.0791 -0.8576 H 1 UNK 0.1042
23 H12 1.6025 -1.8629 1.0188 H 1 UNK 0.1042
@<TRIPOS>BOND
1 1 9 2
2 2 3 1
3 2 7 1
4 3 8 1
5 4 7 1
6 4 10 1
7 5 9 am
8 5 10 1
9 6 7 1
10 6 8 1
11 6 9 1
12 2 11 1
13 2 12 1
14 3 13 1
15 3 14 1
16 4 15 1
17 4 16 1
18 5 17 1
19 6 18 1
20 7 19 1
21 8 20 1
22 8 21 1
23 10 22 1
24 10 23 1
@<TRIPOS>MOLECULE
FDBD00315
58 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.0795 1.7596 0.9147 S.3 1 UNK -0.1309
2 S1 -5.8244 3.7875 -0.3641 S.2 1 UNK -0.0604
3 O 0.2019 -1.0824 -2.6603 O.2 1 UNK -0.2731
4 O1 2.4749 -2.8099 -0.7152 O.co2 1 UNK -0.5433
5 O2 3.8752 -1.7186 -2.1580 O.co2 1 UNK -0.5433
6 O3 -2.7745 0.1004 -2.4087 O.2 1 UNK -0.2683
7 O4 -2.8350 -1.5546 0.2130 O.2 1 UNK -0.3812
8 O5 -2.0964 -4.8365 1.4282 O.co2 1 UNK -0.5457
9 O6 -1.0957 -3.4930 -0.0923 O.co2 1 UNK -0.5457
10 N 1.5205 0.1589 -1.1535 N.am 1 UNK -0.2532
11 N1 -1.3838 1.0695 -0.7848 N.am 1 UNK -0.2963
12 N2 5.6377 0.3798 0.9514 N.ar 1 UNK -0.1998
13 N3 -3.8033 -0.5793 0.4889 N.2 1 UNK -0.0767
14 N4 -5.6123 1.5079 0.8362 N.ar 1 UNK -0.2233
15 N5 -7.3899 2.8764 1.5830 N.pl3 1 UNK -0.3375
16 C 1.1586 1.5354 -0.8767 C.3 1 UNK 0.1041
17 C1 -0.1754 1.2254 -1.5931 C.3 1 UNK 0.1286
18 C2 0.4929 -0.1266 -1.9802 C.2 1 UNK 0.2438
19 C3 2.6051 -0.4678 -0.6310 C.2 1 UNK 0.0658
20 C4 3.2771 0.0579 0.4190 C.2 1 UNK 0.0277
21 C5 2.8343 1.3179 1.1587 C.3 1 UNK 0.0246
22 C6 4.5059 -0.5546 1.0497 C.3 1 UNK 0.1747
23 C7 3.0291 -1.8041 -1.2302 C.2 1 UNK 0.0861
24 C8 -2.5528 0.5223 -1.2851 C.2 1 UNK 0.2684
25 C9 -3.6613 0.4682 -0.2660 C.2 1 UNK 0.1898
26 C10 6.4320 0.3209 -0.1263 C.ar 1 UNK 0.1715
27 C11 5.8376 1.2590 1.9426 C.ar 1 UNK 0.1715
28 C12 -4.6038 1.5802 -0.1050 C.ar 1 UNK 0.1067
29 C13 7.5070 1.1901 -0.2459 C.ar 1 UNK 0.0021
30 C14 6.8976 2.1520 1.8769 C.ar 1 UNK 0.0021
31 C15 7.7386 2.1135 0.7690 C.ar 1 UNK -0.0506
32 C16 -3.0619 -2.6576 1.0766 C.3 1 UNK 0.1718
33 C17 -4.5581 2.7388 -0.8515 C.ar 1 UNK 0.0067
34 C18 -2.9187 -2.1690 2.5150 C.3 1 UNK -0.0172
35 C19 -4.4557 -3.2063 0.7862 C.3 1 UNK -0.0172
36 C20 -1.9848 -3.6773 0.7304 C.2 1 UNK 0.0871
37 C21 -6.3179 2.6160 0.7887 C.ar 1 UNK 0.1562
38 H -1.3653 1.3659 0.1538 H 1 UNK 0.1499
39 H1 -7.8733 3.7293 1.4934 H 1 UNK 0.1442
40 H2 -7.6828 2.2120 2.2479 H 1 UNK 0.1442
41 H3 1.7150 2.4038 -1.1619 H 1 UNK 0.0644
42 H4 -0.5958 1.9242 -2.2859 H 1 UNK 0.0622
43 H5 2.9988 1.1667 2.2051 H 1 UNK 0.0425
44 H6 3.4107 2.1254 0.7578 H 1 UNK 0.0425
45 H7 4.3083 -0.7654 2.0800 H 1 UNK 0.1083
46 H8 4.7513 -1.4605 0.5358 H 1 UNK 0.1083
47 H9 6.2440 -0.3716 -0.8680 H 1 UNK 0.1376
48 H10 5.2024 1.2720 2.7559 H 1 UNK 0.1376
49 H11 8.1236 1.1524 -1.0726 H 1 UNK 0.0677
50 H12 7.0593 2.8323 2.6359 H 1 UNK 0.0677
51 H13 8.5329 2.7688 0.7001 H 1 UNK 0.0621
52 H14 -3.8674 2.9435 -1.5905 H 1 UNK 0.0716
53 H15 -3.6874 -1.4557 2.7276 H 1 UNK 0.0273
54 H16 -1.9608 -1.7095 2.6419 H 1 UNK 0.0273
55 H17 -3.0075 -2.9992 3.1842 H 1 UNK 0.0273
56 H18 -5.1890 -2.4692 1.0389 H 1 UNK 0.0273
57 H19 -4.6206 -4.0880 1.3696 H 1 UNK 0.0273
58 H20 -4.5350 -3.4465 -0.2535 H 1 UNK 0.0273
@<TRIPOS>BOND
1 1 16 1
2 1 21 1
3 2 33 ar
4 2 37 ar
5 3 18 2
6 4 23 ar
7 5 23 ar
8 6 24 2
9 7 13 1
10 7 32 1
11 8 36 ar
12 9 36 ar
13 10 16 1
14 10 18 am
15 10 19 1
16 11 17 1
17 11 24 am
18 12 22 1
19 12 26 ar
20 12 27 ar
21 13 25 2
22 14 28 ar
23 14 37 ar
24 15 37 1
25 16 17 1
26 17 18 1
27 19 20 2
28 19 23 1
29 20 21 1
30 20 22 1
31 24 25 1
32 25 28 1
33 26 29 ar
34 27 30 ar
35 28 33 ar
36 29 31 ar
37 30 31 ar
38 32 34 1
39 32 35 1
40 32 36 1
41 11 38 1
42 15 39 1
43 15 40 1
44 16 41 1
45 17 42 1
46 21 43 1
47 21 44 1
48 22 45 1
49 22 46 1
50 26 47 1
51 27 48 1
52 29 49 1
53 30 50 1
54 31 51 1
55 33 52 1
56 34 53 1
57 34 54 1
58 34 55 1
59 35 56 1
60 35 57 1
61 35 58 1
@<TRIPOS>MOLECULE
FDBD00316
39 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.6987 2.5018 0.5331 O.3 1 UNK -0.4913
2 O1 -2.7534 -2.1358 -0.6625 O.3 1 UNK -0.4913
3 O2 -3.9726 0.3515 -0.6609 O.3 1 UNK -0.4885
4 N 3.8404 -0.9052 -0.7646 N.ar 1 UNK -0.1999
5 N1 3.8224 1.4185 -0.1267 N.ar 1 UNK -0.2227
6 N2 2.2723 -2.4149 0.1769 N.pl3 1 UNK -0.3428
7 N3 5.3815 0.6079 -1.6816 N.pl3 1 UNK -0.3274
8 C 1.0829 -0.3313 1.7553 C.3 1 UNK 0.0025
9 C1 -0.2528 -0.1509 1.1170 C.ar 1 UNK -0.0358
10 C2 2.2494 -0.1025 0.8154 C.ar 1 UNK 0.0146
11 C3 -0.8913 -1.2361 0.5168 C.ar 1 UNK -0.0126
12 C4 -0.8638 1.1031 1.1202 C.ar 1 UNK -0.0126
13 C5 -2.1131 1.2718 0.5231 C.ar 1 UNK 0.1654
14 C6 -2.1406 -1.0674 -0.0803 C.ar 1 UNK 0.1654
15 C7 -2.7514 0.1866 -0.0773 C.ar 1 UNK 0.2035
16 C8 2.8016 -1.1049 0.0730 C.ar 1 UNK 0.1247
17 C9 2.7843 1.1476 0.6914 C.ar 1 UNK 0.0379
18 C10 4.2945 0.3616 -0.8148 C.ar 1 UNK 0.2142
19 C11 -2.4122 3.3649 -0.5656 C.3 1 UNK 0.0790
20 C12 -3.6094 -2.9217 0.1643 C.3 1 UNK 0.0790
21 C13 -4.0701 0.0555 -2.0521 C.3 1 UNK 0.0791
22 H 2.6621 -3.1468 -0.3537 H 1 UNK 0.1437
23 H1 1.5146 -2.5933 0.7797 H 1 UNK 0.1437
24 H2 5.7668 -0.1284 -2.2094 H 1 UNK 0.1452
25 H3 5.7541 1.5160 -1.7582 H 1 UNK 0.1452
26 H4 1.1443 -1.3313 2.1310 H 1 UNK 0.0363
27 H5 1.1589 0.4040 2.5289 H 1 UNK 0.0363
28 H6 -0.4394 -2.1639 0.5145 H 1 UNK 0.0658
29 H7 -0.3915 1.9060 1.5643 H 1 UNK 0.0658
30 H8 2.3778 1.9169 1.2463 H 1 UNK 0.0834
31 H9 -2.9307 4.2918 -0.4357 H 1 UNK 0.0660
32 H10 -2.7320 2.9019 -1.4757 H 1 UNK 0.0660
33 H11 -1.3590 3.5485 -0.6097 H 1 UNK 0.0660
34 H12 -4.0240 -3.7228 -0.4112 H 1 UNK 0.0660
35 H13 -4.4001 -2.3086 0.5437 H 1 UNK 0.0660
36 H14 -3.0463 -3.3233 0.9808 H 1 UNK 0.0660
37 H15 -5.0733 0.2250 -2.3834 H 1 UNK 0.0660
38 H16 -3.8079 -0.9685 -2.2181 H 1 UNK 0.0660
39 H17 -3.4023 0.6878 -2.5990 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 13 1
2 1 19 1
3 2 14 1
4 2 20 1
5 3 15 1
6 3 21 1
7 4 16 ar
8 4 18 ar
9 5 17 ar
10 5 18 ar
11 6 16 1
12 7 18 1
13 8 9 1
14 8 10 1
15 9 11 ar
16 9 12 ar
17 10 16 ar
18 10 17 ar
19 11 14 ar
20 12 13 ar
21 13 15 ar
22 14 15 ar
23 6 22 1
24 6 23 1
25 7 24 1
26 7 25 1
27 8 26 1
28 8 27 1
29 11 28 1
30 12 29 1
31 17 30 1
32 19 31 1
33 19 32 1
34 19 33 1
35 20 34 1
36 20 35 1
37 20 36 1
38 21 37 1
39 21 38 1
40 21 39 1
@<TRIPOS>MOLECULE
FDBD00317
29 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 0.3741 -1.9974 -1.0754 F 1 UNK -0.1924
2 F1 1.9988 -2.2753 0.3506 F 1 UNK -0.1924
3 O 1.2815 0.5879 1.1205 O.3 1 UNK -0.3071
4 O1 3.1405 -0.8398 -1.5938 O.3 1 UNK -0.3828
5 O2 3.1302 2.7224 1.0081 O.3 1 UNK -0.3924
6 O3 -1.9612 -1.9118 1.3135 O.2 1 UNK -0.1731
7 N -0.8267 -0.1141 0.4154 N.am 1 UNK -0.0647
8 N1 -3.2222 -0.3501 0.2540 N.am 1 UNK 0.0924
9 N2 -4.5084 1.2528 -0.8345 N.pl3 1 UNK -0.2478
10 C 2.0170 -0.2991 -0.9314 C.3 1 UNK 0.1558
11 C1 1.1982 -1.3521 -0.2323 C.3 1 UNK 0.3627
12 C2 2.4219 0.5731 0.2425 C.3 1 UNK 0.1202
13 C3 0.4686 -0.5673 0.8391 C.3 1 UNK 0.3330
14 C4 2.7793 1.9931 -0.1568 C.3 1 UNK 0.0733
15 C5 -0.9175 1.0775 -0.2868 C.2 1 UNK 0.1815
16 C6 -2.0072 -0.8479 0.6930 C.2 1 UNK 0.6206
17 C7 -2.0758 1.5725 -0.7186 C.2 1 UNK 0.0901
18 C8 -3.2910 0.7757 -0.4070 C.2 1 UNK 0.3160
19 H 2.8446 -1.3898 -2.3360 H 1 UNK 0.2102
20 H1 3.3605 3.6322 0.7629 H 1 UNK 0.2095
21 H2 -5.3305 0.7463 -0.6426 H 1 UNK 0.2883
22 H3 -4.5575 2.1007 -1.3324 H 1 UNK 0.2883
23 H4 1.4918 0.2145 -1.7094 H 1 UNK 0.0684
24 H5 3.3040 0.1757 0.6994 H 1 UNK 0.0649
25 H6 0.3169 -1.1992 1.6891 H 1 UNK 0.1476
26 H7 3.6072 1.9783 -0.8345 H 1 UNK 0.0584
27 H8 1.9429 2.4565 -0.6369 H 1 UNK 0.0584
28 H9 -0.0513 1.6030 -0.4832 H 1 UNK 0.1375
29 H10 -2.1269 2.4610 -1.2411 H 1 UNK 0.0757
@<TRIPOS>BOND
1 1 11 1
2 2 11 1
3 3 12 1
4 3 13 1
5 4 10 1
6 5 14 1
7 6 16 2
8 7 13 1
9 7 15 1
10 7 16 am
11 8 16 1
12 8 18 2
13 9 18 1
14 10 11 1
15 10 12 1
16 11 13 1
17 12 14 1
18 15 17 2
19 17 18 1
20 4 19 1
21 5 20 1
22 9 21 1
23 9 22 1
24 10 23 1
25 12 24 1
26 13 25 1
27 14 26 1
28 14 27 1
29 15 28 1
30 17 29 1
@<TRIPOS>MOLECULE
FDBD00318
37 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.4287 2.4292 -0.7252 O.3 1 UNK -0.3909
2 O1 -4.1533 -1.9010 1.1288 O.3 1 UNK -0.3943
3 O2 4.2668 -1.8989 -0.3348 O.2 1 UNK -0.2650
4 N 0.0683 -0.2278 -0.2869 N.ar 1 UNK -0.1177
5 N1 1.8628 1.3169 0.2676 N.ar 1 UNK -0.1177
6 N2 1.3373 -2.0443 -0.6356 N.ar 1 UNK -0.2933
7 N3 4.0571 0.3425 0.2166 N.ar 1 UNK -0.2536
8 N4 3.7139 2.6096 0.7623 N.pl3 1 UNK -0.2897
9 C -1.1299 0.6072 -0.1828 C.3 1 UNK 0.1921
10 C1 -3.5535 0.2174 0.2321 C.3 1 UNK 0.0354
11 C2 -3.3398 1.0423 -1.0451 C.3 1 UNK 0.0704
12 C3 -1.9207 0.7046 -1.4963 C.3 1 UNK 0.0409
13 C4 -2.1596 0.1442 0.8249 C.2 1 UNK -0.0011
14 C5 -4.1107 -1.1712 -0.0751 C.3 1 UNK 0.0533
15 C6 1.3554 0.1316 -0.0802 C.ar 1 UNK 0.4806
16 C7 -1.9014 -0.2166 2.0893 C.2 1 UNK -0.0928
17 C8 0.1061 -1.5618 -0.6227 C.ar 1 UNK 0.2519
18 C9 2.1203 -0.9778 -0.2940 C.ar 1 UNK 0.2529
19 C10 3.5609 -0.9152 -0.1485 C.ar 1 UNK 0.2913
20 C11 3.2486 1.3693 0.4057 C.ar 1 UNK 0.3555
21 H -4.3318 2.6378 -0.4394 H 1 UNK 0.2098
22 H1 -4.5050 -2.7885 0.9567 H 1 UNK 0.2094
23 H2 1.2928 2.1055 0.4173 H 1 UNK 0.4627
24 H3 1.6244 -2.9627 -0.8439 H 1 UNK 0.1714
25 H4 5.0270 0.4634 0.3345 H 1 UNK 0.1760
26 H5 3.0821 3.3529 0.8951 H 1 UNK 0.1493
27 H6 4.6796 2.7564 0.8855 H 1 UNK 0.1493
28 H7 -0.6977 1.5394 0.1156 H 1 UNK 0.1123
29 H8 -4.2710 0.6520 0.8963 H 1 UNK 0.0395
30 H9 -4.0647 0.8291 -1.8027 H 1 UNK 0.0602
31 H10 -1.9000 -0.2264 -2.0233 H 1 UNK 0.0359
32 H11 -1.5168 1.4324 -2.1686 H 1 UNK 0.0359
33 H12 -5.0965 -1.0847 -0.4820 H 1 UNK 0.0564
34 H13 -3.4900 -1.6702 -0.7897 H 1 UNK 0.0564
35 H14 -0.9273 -0.2453 2.4290 H 1 UNK 0.0537
36 H15 -2.6766 -0.4657 2.7234 H 1 UNK 0.0537
37 H16 -0.7324 -2.1228 -0.8401 H 1 UNK 0.1600
@<TRIPOS>BOND
1 1 11 1
2 2 14 1
3 3 19 2
4 4 9 1
5 4 15 ar
6 4 17 ar
7 5 15 ar
8 5 20 ar
9 6 17 ar
10 6 18 ar
11 7 19 ar
12 7 20 ar
13 8 20 1
14 9 12 1
15 9 13 1
16 10 11 1
17 10 13 1
18 10 14 1
19 11 12 1
20 13 16 2
21 15 18 ar
22 18 19 ar
23 1 21 1
24 2 22 1
25 5 23 1
26 6 24 1
27 7 25 1
28 8 26 1
29 8 27 1
30 9 28 1
31 10 29 1
32 11 30 1
33 12 31 1
34 12 32 1
35 14 33 1
36 14 34 1
37 16 35 1
38 16 36 1
39 17 37 1
@<TRIPOS>MOLECULE
FDBD00319
57 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 1.4455 0.1156 1.3147 F 1 UNK -0.2377
2 O -2.8941 0.0989 1.9879 O.3 1 UNK -0.3802
3 O1 0.4081 2.1711 -1.4455 O.3 1 UNK -0.3886
4 O2 -4.1938 1.6051 -0.5867 O.2 1 UNK -0.2919
5 O3 -6.6514 0.6715 0.2437 O.3 1 UNK -0.3874
6 O4 6.3146 -0.0751 1.5405 O.2 1 UNK -0.2879
7 C -1.7359 0.2978 -0.1642 C.3 1 UNK 0.0096
8 C1 -0.8677 -0.9558 0.0817 C.3 1 UNK -0.0263
9 C2 0.5079 -0.8884 -0.5996 C.3 1 UNK 0.0003
10 C3 1.2948 0.3483 -0.0439 C.3 1 UNK 0.1526
11 C4 -3.0409 -0.1252 0.5796 C.3 1 UNK 0.1340
12 C5 -1.8103 -2.1012 -0.2744 C.3 1 UNK -0.0436
13 C6 -0.9789 1.5042 0.4310 C.3 1 UNK -0.0151
14 C7 -3.1626 -1.6648 0.3458 C.3 1 UNK -0.0071
15 C8 0.4562 1.6595 -0.1228 C.3 1 UNK 0.0910
16 C9 2.7615 0.4278 -0.6252 C.3 1 UNK 0.0443
17 C10 1.2868 -2.1956 -0.3630 C.3 1 UNK -0.0432
18 C11 -2.0450 0.5449 -1.6667 C.3 1 UNK -0.0562
19 C12 2.7042 -2.1331 -0.9191 C.3 1 UNK -0.0301
20 C13 3.4292 -0.9294 -0.3736 C.2 1 UNK -0.0532
21 C14 -4.2444 0.7111 0.2568 C.2 1 UNK 0.1904
22 C15 -4.3296 -2.1380 -0.5153 C.3 1 UNK -0.0594
23 C16 2.8234 0.7153 -2.1430 C.3 1 UNK -0.0493
24 C17 3.5333 1.5529 0.0494 C.2 1 UNK -0.0674
25 C18 4.5660 -1.0842 0.3231 C.2 1 UNK -0.0148
26 C19 -5.5091 0.3904 1.0247 C.3 1 UNK 0.1052
27 C20 4.6646 1.4052 0.7458 C.2 1 UNK -0.0180
28 C21 5.2680 0.0712 0.9183 C.2 1 UNK 0.1787
29 H -2.1312 -0.4016 2.3171 H 1 UNK 0.2108
30 H1 1.3105 2.2666 -1.7882 H 1 UNK 0.2099
31 H2 -7.4503 0.4601 0.7516 H 1 UNK 0.2100
32 H3 -0.5251 -1.0817 1.0875 H 1 UNK 0.0311
33 H4 0.3830 -0.7731 -1.6560 H 1 UNK 0.0336
34 H5 -1.4725 -3.0216 0.1542 H 1 UNK 0.0272
35 H6 -1.8729 -2.2766 -1.3281 H 1 UNK 0.0272
36 H7 -0.9218 1.3793 1.4922 H 1 UNK 0.0297
37 H8 -1.5212 2.3850 0.1573 H 1 UNK 0.0297
38 H9 -3.3771 -2.1212 1.2895 H 1 UNK 0.0330
39 H10 0.9662 2.3586 0.5066 H 1 UNK 0.0626
40 H11 0.7649 -2.9984 -0.8406 H 1 UNK 0.0272
41 H12 1.3563 -2.3485 0.6937 H 1 UNK 0.0272
42 H13 -2.5692 -0.2980 -2.0663 H 1 UNK 0.0236
43 H14 -1.1284 0.6812 -2.2017 H 1 UNK 0.0236
44 H15 -2.6502 1.4216 -1.7668 H 1 UNK 0.0236
45 H16 2.6618 -2.0657 -1.9861 H 1 UNK 0.0310
46 H17 3.2311 -3.0176 -0.6276 H 1 UNK 0.0310
47 H18 -4.2279 -1.7404 -1.5035 H 1 UNK 0.0233
48 H19 -5.2495 -1.7984 -0.0871 H 1 UNK 0.0233
49 H20 -4.3299 -3.2071 -0.5593 H 1 UNK 0.0233
50 H21 2.2936 -0.0487 -2.6726 H 1 UNK 0.0242
51 H22 3.8446 0.7280 -2.4623 H 1 UNK 0.0242
52 H23 2.3749 1.6656 -2.3446 H 1 UNK 0.0242
53 H24 3.1520 2.5079 -0.0380 H 1 UNK 0.0583
54 H25 4.9581 -2.0309 0.4456 H 1 UNK 0.0656
55 H26 -5.5083 -0.6474 1.2853 H 1 UNK 0.0637
56 H27 -5.5384 0.9945 1.9074 H 1 UNK 0.0637
57 H28 5.1190 2.2311 1.1658 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 10 1
2 2 11 1
3 3 15 1
4 4 21 2
5 5 26 1
6 6 28 2
7 7 8 1
8 7 11 1
9 7 13 1
10 7 18 1
11 8 9 1
12 8 12 1
13 9 10 1
14 9 17 1
15 10 15 1
16 10 16 1
17 11 14 1
18 11 21 1
19 12 14 1
20 13 15 1
21 14 22 1
22 16 20 1
23 16 23 1
24 16 24 1
25 17 19 1
26 19 20 1
27 20 25 2
28 21 26 1
29 24 27 2
30 25 28 1
31 27 28 1
32 2 29 1
33 3 30 1
34 5 31 1
35 8 32 1
36 9 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 14 38 1
42 15 39 1
43 17 40 1
44 17 41 1
45 18 42 1
46 18 43 1
47 18 44 1
48 19 45 1
49 19 46 1
50 22 47 1
51 22 48 1
52 22 49 1
53 23 50 1
54 23 51 1
55 23 52 1
56 24 53 1
57 25 54 1
58 26 55 1
59 26 56 1
60 27 57 1
@<TRIPOS>MOLECULE
FDBD00320
78 85 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 1.2897 7.8647 0.6812 S.2 1 UNK -0.0966
2 O 3.4874 -0.8319 -0.6894 O.3 1 UNK -0.3404
3 O1 7.7255 -0.0423 0.6054 O.3 1 UNK -0.4640
4 O2 3.1883 1.2089 0.4468 O.3 1 UNK -0.3405
5 O3 2.8152 4.6881 -0.7035 O.3 1 UNK -0.3382
6 O4 8.8745 -1.7507 1.5277 O.2 1 UNK -0.2505
7 O5 3.4962 0.5536 -3.1830 O.3 1 UNK -0.3841
8 O6 3.1456 4.6972 1.6509 O.3 1 UNK -0.3440
9 O7 2.3240 3.1996 -3.1472 O.3 1 UNK -0.3864
10 O8 1.0747 -5.1982 0.1498 O.3 1 UNK -0.4526
11 O9 2.7731 -6.8393 0.8446 O.3 1 UNK -0.4526
12 O10 9.5373 -7.1133 0.5862 O.3 1 UNK -0.4913
13 O11 8.9684 -3.8178 -2.8979 O.3 1 UNK -0.4913
14 O12 10.1832 -6.1205 -1.9252 O.3 1 UNK -0.5009
15 C 5.7537 -1.2207 0.1838 C.3 1 UNK 0.0375
16 C1 6.4755 -1.8845 1.3611 C.3 1 UNK 0.0758
17 C2 4.2365 -1.3819 0.4040 C.3 1 UNK 0.0938
18 C3 6.3221 -3.4170 1.3068 C.3 1 UNK 0.0233
19 C4 3.9130 -2.8754 0.5571 C.ar 1 UNK -0.0109
20 C5 4.8812 -3.8153 0.9644 C.ar 1 UNK -0.0298
21 C6 6.3418 0.1984 0.2815 C.3 1 UNK 0.0987
22 C7 7.8181 -1.2414 1.1916 C.2 1 UNK 0.3116
23 C8 3.6604 0.5871 -0.7609 C.3 1 UNK 0.1886
24 C9 7.3478 -4.1255 0.4230 C.ar 1 UNK -0.0320
25 C10 2.9309 1.1354 -2.0053 C.3 1 UNK 0.1341
26 C11 2.6097 3.2685 -0.7251 C.3 1 UNK 0.1187
27 C12 3.0895 2.6684 -2.0617 C.3 1 UNK 0.1144
28 C13 3.4212 2.6253 0.4200 C.3 1 UNK 0.1137
29 C14 2.6020 -3.2785 0.2721 C.ar 1 UNK -0.0102
30 C15 4.5629 -5.1742 1.0798 C.ar 1 UNK -0.0120
31 C16 2.3066 -4.6351 0.3949 C.ar 1 UNK 0.1666
32 C17 3.2543 -5.5512 0.7839 C.ar 1 UNK 0.1665
33 C18 2.9590 3.2775 1.7374 C.3 1 UNK 0.0798
34 C19 7.6748 -3.6452 -0.8467 C.ar 1 UNK -0.0123
35 C20 7.9715 -5.2792 0.9023 C.ar 1 UNK -0.0123
36 C21 2.3939 5.2399 0.5548 C.3 1 UNK 0.1921
37 C22 8.9153 -5.9530 0.1202 C.ar 1 UNK 0.1653
38 C23 8.6260 -4.3016 -1.6335 C.ar 1 UNK 0.1653
39 C24 1.3903 -6.5950 0.4404 C.3 1 UNK 0.2332
40 C25 9.2412 -5.4581 -1.1459 C.ar 1 UNK 0.2010
41 C26 2.5811 6.7514 0.5178 C.ar 1 UNK 0.0451
42 C27 3.8193 7.3753 0.3472 C.ar 1 UNK -0.0467
43 C28 3.6715 8.7713 0.3550 C.ar 1 UNK -0.0543
44 C29 2.3401 9.1661 0.5296 C.ar 1 UNK -0.0239
45 C30 9.1055 -7.5592 1.8781 C.3 1 UNK 0.0790
46 C31 8.3204 -2.5961 -3.2753 C.3 1 UNK 0.0790
47 H 3.3963 -0.4106 -3.1472 H 1 UNK 0.2101
48 H1 2.6354 2.8146 -3.9813 H 1 UNK 0.2100
49 H2 10.5974 -6.8960 -1.6012 H 1 UNK 0.2924
50 H3 5.8865 -1.6100 -0.8040 H 1 UNK 0.0370
51 H4 6.1208 -1.7407 2.3603 H 1 UNK 0.0427
52 H5 3.9598 -0.8489 1.2896 H 1 UNK 0.0651
53 H6 6.5396 -3.7663 2.2945 H 1 UNK 0.0405
54 H7 6.2500 0.7171 -0.6499 H 1 UNK 0.0701
55 H8 5.8420 0.8120 1.0017 H 1 UNK 0.0701
56 H9 4.7011 0.8171 -0.8550 H 1 UNK 0.0938
57 H10 1.8917 0.8872 -1.9478 H 1 UNK 0.0671
58 H11 1.5644 3.0726 -0.6076 H 1 UNK 0.0651
59 H12 4.1173 2.9212 -2.2184 H 1 UNK 0.0648
60 H13 4.4705 2.7811 0.2799 H 1 UNK 0.0647
61 H14 1.8828 -2.5974 -0.0176 H 1 UNK 0.0659
62 H15 5.2686 -5.8681 1.3721 H 1 UNK 0.0658
63 H16 1.9236 3.0617 1.8997 H 1 UNK 0.0588
64 H17 3.5328 2.8882 2.5523 H 1 UNK 0.0588
65 H18 7.2099 -2.7976 -1.2078 H 1 UNK 0.0658
66 H19 7.7343 -5.6374 1.8406 H 1 UNK 0.0658
67 H20 1.3648 4.9878 0.7041 H 1 UNK 0.0970
68 H21 1.1941 -7.1707 -0.4399 H 1 UNK 0.1166
69 H22 0.7791 -6.8751 1.2728 H 1 UNK 0.1166
70 H23 4.7169 6.8794 0.2316 H 1 UNK 0.0627
71 H24 4.4564 9.4322 0.2444 H 1 UNK 0.0623
72 H25 2.0363 10.1519 0.5617 H 1 UNK 0.0693
73 H26 9.6372 -8.4487 2.1445 H 1 UNK 0.0660
74 H27 8.0559 -7.7654 1.8518 H 1 UNK 0.0660
75 H28 9.3011 -6.7964 2.6025 H 1 UNK 0.0660
76 H29 8.6449 -2.3076 -4.2532 H 1 UNK 0.0660
77 H30 8.5723 -1.8276 -2.5747 H 1 UNK 0.0660
78 H31 7.2603 -2.7412 -3.2796 H 1 UNK 0.0660
@<TRIPOS>BOND
1 41 1 ar
2 1 44 ar
3 3 21 1
4 22 3 1
5 23 4 1
6 4 28 1
7 26 5 1
8 5 36 1
9 22 6 2
10 33 8 1
11 8 36 1
12 31 10 1
13 10 39 1
14 32 11 1
15 11 39 1
16 37 12 1
17 12 45 1
18 38 13 1
19 13 46 1
20 40 14 1
21 16 15 1
22 15 17 1
23 15 21 1
24 18 16 1
25 16 22 1
26 17 2 1
27 19 17 1
28 18 20 1
29 24 18 1
30 20 19 ar
31 19 29 ar
32 20 30 ar
33 2 23 1
34 23 25 1
35 24 34 ar
36 35 24 ar
37 25 7 1
38 25 27 1
39 27 26 1
40 28 26 1
41 27 9 1
42 28 33 1
43 29 31 ar
44 30 32 ar
45 32 31 ar
46 34 38 ar
47 37 35 ar
48 36 41 1
49 37 40 ar
50 38 40 ar
51 41 42 ar
52 42 43 ar
53 43 44 ar
54 7 47 1
55 9 48 1
56 14 49 1
57 15 50 1
58 16 51 1
59 17 52 1
60 18 53 1
61 21 54 1
62 21 55 1
63 23 56 1
64 25 57 1
65 26 58 1
66 27 59 1
67 28 60 1
68 29 61 1
69 30 62 1
70 33 63 1
71 33 64 1
72 34 65 1
73 35 66 1
74 36 67 1
75 39 68 1
76 39 69 1
77 42 70 1
78 43 71 1
79 44 72 1
80 45 73 1
81 45 74 1
82 45 75 1
83 46 76 1
84 46 77 1
85 46 78 1
@<TRIPOS>MOLECULE
FDBD00321
69 73 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.0549 1.0714 -0.3316 O.3 1 UNK -0.3431
2 O1 4.1993 1.7441 -1.0960 O.3 1 UNK -0.3454
3 O2 3.0846 -1.2476 0.9420 O.3 1 UNK -0.3806
4 O3 5.3685 2.7328 2.2377 O.3 1 UNK -0.3836
5 O4 -0.7180 1.6192 -1.4691 O.3 1 UNK -0.5057
6 O5 -1.2125 -3.3507 0.8800 O.3 1 UNK -0.5057
7 O6 4.3811 -3.0702 -1.4649 O.2 1 UNK -0.2919
8 O7 4.9370 -4.9246 0.3982 O.3 1 UNK -0.3874
9 O8 -3.1906 1.9450 -1.0891 O.2 1 UNK -0.2864
10 O9 -3.6635 -2.8617 1.1954 O.2 1 UNK -0.2865
11 O10 -5.6918 2.4244 -0.8005 O.3 1 UNK -0.4944
12 N 3.2594 4.7302 1.6999 N.4 1 UNK 0.2228
13 C 1.5905 0.0887 -1.2550 C.3 1 UNK 0.0934
14 C1 2.6768 -1.9585 -0.2201 C.3 1 UNK 0.1325
15 C2 2.6408 -1.0146 -1.4241 C.3 1 UNK 0.0141
16 C3 1.3148 -2.6248 -0.0004 C.3 1 UNK 0.0123
17 C4 0.2626 -0.4254 -0.7572 C.ar 1 UNK 0.0302
18 C5 0.1405 -1.6828 -0.1415 C.ar 1 UNK 0.0070
19 C6 2.8155 2.0799 -0.9893 C.3 1 UNK 0.1655
20 C7 2.6410 3.4134 -0.2659 C.3 1 UNK 0.0439
21 C8 3.3292 3.3954 1.1027 C.3 1 UNK 0.0093
22 C9 4.7877 2.9401 0.9535 C.3 1 UNK 0.1234
23 C10 4.8597 1.6236 0.1665 C.3 1 UNK 0.0900
24 C11 -0.8734 0.3927 -0.8837 C.ar 1 UNK 0.1345
25 C12 3.7249 -3.0151 -0.4260 C.2 1 UNK 0.1900
26 C13 -1.1186 -2.1095 0.3132 C.ar 1 UNK 0.1322
27 C14 -2.1217 -0.0376 -0.4200 C.ar 1 UNK 0.0784
28 C15 -2.2447 -1.2898 0.1772 C.ar 1 UNK 0.0782
29 C16 6.3035 1.2151 -0.1139 C.3 1 UNK -0.0359
30 C17 3.9203 -3.9960 0.7105 C.3 1 UNK 0.1051
31 C18 -3.3000 0.8412 -0.5700 C.2 1 UNK 0.2016
32 C19 -3.5561 -1.7619 0.6671 C.2 1 UNK 0.1982
33 C20 -4.6131 0.3683 -0.0858 C.ar 1 UNK 0.0748
34 C21 -4.7368 -0.8881 0.5107 C.ar 1 UNK 0.0367
35 C22 -5.7392 1.1879 -0.2278 C.ar 1 UNK 0.1316
36 C23 -5.9868 -1.3254 0.9651 C.ar 1 UNK -0.0500
37 C24 -6.9831 0.7481 0.2260 C.ar 1 UNK -0.0192
38 C25 -7.1066 -0.5057 0.8214 C.ar 1 UNK -0.0576
39 C26 -5.4361 3.5284 0.0646 C.3 1 UNK 0.0788
40 H 2.4443 -0.5441 1.1320 H 1 UNK 0.2108
41 H1 5.3300 3.5575 2.7469 H 1 UNK 0.2102
42 H2 0.1260 1.8896 -1.7734 H 1 UNK 0.2922
43 H3 -0.4485 -3.8867 0.9634 H 1 UNK 0.2922
44 H4 5.0475 -5.5436 1.1368 H 1 UNK 0.2100
45 H5 2.2832 5.0120 1.7894 H 1 UNK 0.1998
46 H6 3.7520 5.3955 1.1040 H 1 UNK 0.1998
47 H7 3.6943 4.7131 2.6224 H 1 UNK 0.1998
48 H8 1.4438 0.5062 -2.2292 H 1 UNK 0.0649
49 H9 3.6034 -0.5613 -1.5370 H 1 UNK 0.0326
50 H10 2.3811 -1.5896 -2.2883 H 1 UNK 0.0326
51 H11 1.2977 -3.0387 0.9862 H 1 UNK 0.0347
52 H12 1.2078 -3.3697 -0.7611 H 1 UNK 0.0347
53 H13 2.4430 2.1613 -1.9891 H 1 UNK 0.0912
54 H14 1.5967 3.6022 -0.1290 H 1 UNK 0.0370
55 H15 3.0887 4.1824 -0.8602 H 1 UNK 0.0370
56 H16 2.8285 2.7027 1.7464 H 1 UNK 0.0878
57 H17 5.3230 3.7033 0.4283 H 1 UNK 0.0676
58 H18 4.3805 0.8846 0.7740 H 1 UNK 0.0622
59 H19 6.7733 1.9601 -0.7215 H 1 UNK 0.0255
60 H20 6.3153 0.2765 -0.6275 H 1 UNK 0.0255
61 H21 6.8339 1.1224 0.8107 H 1 UNK 0.0255
62 H22 4.1942 -3.4593 1.5947 H 1 UNK 0.0637
63 H23 3.0050 -4.5275 0.8678 H 1 UNK 0.0637
64 H24 -6.0798 -2.2537 1.4062 H 1 UNK 0.0625
65 H25 -7.8130 1.3523 0.1205 H 1 UNK 0.0654
66 H26 -8.0278 -0.8284 1.1566 H 1 UNK 0.0619
67 H27 -5.4249 4.4335 -0.5060 H 1 UNK 0.0660
68 H28 -4.4875 3.3956 0.5415 H 1 UNK 0.0660
69 H29 -6.2040 3.5847 0.8076 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 13 1
2 1 19 1
3 2 19 1
4 2 23 1
5 3 14 1
6 4 22 1
7 5 24 1
8 6 26 1
9 7 25 2
10 8 30 1
11 9 31 2
12 10 32 2
13 11 35 1
14 11 39 1
15 12 21 1
16 13 15 1
17 13 17 1
18 14 15 1
19 14 16 1
20 14 25 1
21 16 18 1
22 17 18 ar
23 17 24 ar
24 18 26 ar
25 19 20 1
26 20 21 1
27 21 22 1
28 22 23 1
29 23 29 1
30 24 27 ar
31 25 30 1
32 26 28 ar
33 27 28 ar
34 27 31 1
35 28 32 1
36 31 33 1
37 32 34 1
38 33 34 ar
39 33 35 ar
40 34 36 ar
41 35 37 ar
42 36 38 ar
43 37 38 ar
44 3 40 1
45 4 41 1
46 5 42 1
47 6 43 1
48 8 44 1
49 12 45 1
50 12 46 1
51 12 47 1
52 13 48 1
53 15 49 1
54 15 50 1
55 16 51 1
56 16 52 1
57 19 53 1
58 20 54 1
59 20 55 1
60 21 56 1
61 22 57 1
62 23 58 1
63 29 59 1
64 29 60 1
65 29 61 1
66 30 62 1
67 30 63 1
68 36 64 1
69 37 65 1
70 38 66 1
71 39 67 1
72 39 68 1
73 39 69 1
@<TRIPOS>MOLECULE
FDBD00322
33 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -5.6487 1.8392 0.5707 Cl 1 UNK -0.0945
2 Cl1 -6.1225 -0.7375 -0.7207 Cl 1 UNK -0.0945
3 O -0.6465 0.9864 1.8314 O.3 1 UNK -0.3853
4 O1 -1.2419 -2.7009 -0.3042 O.3 1 UNK -0.3931
5 O2 -3.5739 0.8392 -1.5011 O.2 1 UNK -0.2729
6 O3 5.9774 -0.5362 -0.0210 O.2 1 UNK -0.3961
7 O4 5.4962 1.2406 -1.2171 O.2 1 UNK -0.1300
8 N -2.6655 -0.2485 0.3337 N.am 1 UNK -0.3052
9 N1 5.1525 0.3025 -0.4580 N.4 1 UNK 0.0059
10 C -1.2974 -0.2614 -0.1484 C.3 1 UNK 0.0762
11 C1 -0.3259 -0.1677 1.0478 C.3 1 UNK 0.1006
12 C2 1.1271 -0.0428 0.6493 C.ar 1 UNK -0.0172
13 C3 -1.0827 -1.4926 -1.0366 C.3 1 UNK 0.0653
14 C4 2.0423 -0.9644 1.1287 C.ar 1 UNK -0.0539
15 C5 1.5126 0.9908 -0.1878 C.ar 1 UNK -0.0539
16 C6 -3.6981 0.3097 -0.3977 C.2 1 UNK 0.2462
17 C7 3.3828 -0.8493 0.7604 C.ar 1 UNK -0.0313
18 C8 2.8530 1.1061 -0.5562 C.ar 1 UNK -0.0313
19 C9 3.7882 0.1858 -0.0822 C.ar 1 UNK 0.1216
20 C10 -5.0290 0.2009 0.3090 C.3 1 UNK 0.1830
21 H -1.5754 0.9421 2.1071 H 1 UNK 0.2103
22 H1 -1.0998 -3.4577 -0.8941 H 1 UNK 0.2095
23 H2 6.8812 -0.4727 -0.2599 H 1 UNK 0.3292
24 H3 -2.8655 -0.6502 1.2100 H 1 UNK 0.1492
25 H4 -1.0953 0.5914 -0.7622 H 1 UNK 0.0550
26 H5 -0.4450 -1.0824 1.5900 H 1 UNK 0.0663
27 H6 -1.7955 -1.4737 -1.8344 H 1 UNK 0.0576
28 H7 -0.0829 -1.4609 -1.4164 H 1 UNK 0.0576
29 H8 1.7361 -1.7281 1.7516 H 1 UNK 0.0622
30 H9 0.8159 1.6683 -0.5352 H 1 UNK 0.0622
31 H10 4.0746 -1.5300 1.1113 H 1 UNK 0.0640
32 H11 3.1529 1.8721 -1.1793 H 1 UNK 0.0640
33 H12 -4.9382 -0.2897 1.2556 H 1 UNK 0.0732
@<TRIPOS>BOND
1 1 20 1
2 2 20 1
3 3 11 1
4 4 13 1
5 5 16 2
6 6 9 1
7 7 9 2
8 8 10 1
9 8 16 am
10 9 19 1
11 10 11 1
12 10 13 1
13 11 12 1
14 12 14 ar
15 12 15 ar
16 14 17 ar
17 15 18 ar
18 16 20 1
19 17 19 ar
20 18 19 ar
21 3 21 1
22 4 22 1
23 6 23 1
24 8 24 1
25 10 25 1
26 11 26 1
27 13 27 1
28 13 28 1
29 14 29 1
30 15 30 1
31 17 31 1
32 18 32 1
33 20 33 1
@<TRIPOS>MOLECULE
FDBD00323
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.3874 -1.1002 0.9641 S.O 1 UNK 0.1407
2 F 5.0313 2.5202 0.0806 F 1 UNK -0.1671
3 F1 6.9569 1.8860 -0.7246 F 1 UNK -0.1671
4 F2 6.4371 1.4396 1.3505 F 1 UNK -0.1671
5 O 4.2561 -0.1001 0.5467 O.3 1 UNK -0.4827
6 O1 -1.5804 -2.5915 0.9118 O.2 1 UNK -0.2447
7 N -4.1697 -0.8320 0.9604 N.4 1 UNK -0.2291
8 N1 -3.0832 0.7106 -0.2145 N.4 1 UNK -0.2291
9 N2 1.1339 -2.3469 -1.0289 N.3 1 UNK -0.2585
10 C -0.4846 -0.6308 -0.5366 C.3 1 UNK 0.0775
11 C1 0.9344 -1.1198 -0.5062 C.3 1 UNK 0.0604
12 C2 1.9286 -0.3249 0.0317 C.3 1 UNK 0.0134
13 C3 -2.9581 -0.3583 0.5399 C.3 1 UNK 0.3479
14 C4 -5.1414 -0.0144 0.4428 C.3 1 UNK 0.1735
15 C5 -4.4380 0.9403 -0.2864 C.3 1 UNK 0.1735
16 C6 3.2254 -0.8267 0.0331 C.3 1 UNK 0.1270
17 C7 1.6340 1.0247 0.5938 C.3 1 UNK -0.0345
18 C8 -6.5329 -0.0278 0.5465 C.3 1 UNK -0.0110
19 C9 3.4776 -2.0877 -0.4958 C.3 1 UNK -0.0015
20 C10 -5.1486 1.9492 -0.9583 C.3 1 UNK -0.0110
21 C11 2.4070 -2.8014 -1.0100 C.3 1 UNK 0.0314
22 C12 -7.2241 0.9836 -0.1286 C.3 1 UNK -0.0575
23 C13 -6.5462 1.9555 -0.8681 C.3 1 UNK -0.0575
24 C14 5.3252 0.2256 -0.3397 C.3 1 UNK 0.1842
25 C15 5.9470 1.5270 0.0959 C.3 1 UNK 0.4236
26 H -4.3181 -1.6193 1.5325 H 1 UNK 0.3120
27 H1 -2.3637 1.2335 -0.6366 H 1 UNK 0.3120
28 H2 -0.4821 0.4359 -0.6205 H 1 UNK 0.0471
29 H3 -0.9745 -1.0800 -1.3751 H 1 UNK 0.0471
30 H4 0.5878 1.2289 0.5014 H 1 UNK 0.0279
31 H5 2.1906 1.7640 0.0567 H 1 UNK 0.0279
32 H6 1.9123 1.0494 1.6267 H 1 UNK 0.0279
33 H7 -7.0278 -0.7487 1.0945 H 1 UNK 0.0661
34 H8 4.4322 -2.4797 -0.5051 H 1 UNK 0.0669
35 H9 -4.6519 2.6693 -1.5059 H 1 UNK 0.0661
36 H10 2.5929 -3.7375 -1.4027 H 1 UNK 0.0831
37 H11 -8.2545 1.0123 -0.0794 H 1 UNK 0.0619
38 H12 -7.0835 2.6895 -1.3555 H 1 UNK 0.0619
39 H13 4.9473 0.3247 -1.3358 H 1 UNK 0.0788
40 H14 6.0611 -0.5509 -0.3179 H 1 UNK 0.0788
@<TRIPOS>BOND
1 1 6 2
2 1 10 1
3 1 13 1
4 2 25 1
5 3 25 1
6 4 25 1
7 5 16 1
8 5 24 1
9 7 13 1
10 7 14 1
11 8 13 1
12 8 15 1
13 9 11 1
14 9 21 1
15 10 11 1
16 11 12 1
17 12 16 1
18 12 17 1
19 14 15 1
20 14 18 1
21 15 20 1
22 16 19 1
23 18 22 1
24 19 21 1
25 20 23 1
26 22 23 1
27 24 25 1
28 7 26 1
29 8 27 1
30 10 28 1
31 10 29 1
32 17 30 1
33 17 31 1
34 17 32 1
35 18 33 1
36 19 34 1
37 20 35 1
38 21 36 1
39 22 37 1
40 23 38 1
41 24 39 1
42 24 40 1
@<TRIPOS>MOLECULE
FDBD00324
55 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.5253 -1.0804 0.4009 O.3 1 UNK -0.4217
2 O1 -1.9348 1.0163 -0.7584 O.3 1 UNK -0.4217
3 O2 3.7740 1.4944 1.7664 O.3 1 UNK -0.3819
4 O3 0.9431 -2.1856 -1.0338 O.2 1 UNK -0.2498
5 O4 -2.3625 1.8542 1.3761 O.2 1 UNK -0.2498
6 N 5.8426 0.6568 -0.0552 N.4 1 UNK 0.2269
7 C -0.7622 -3.4806 0.1506 C.3 1 UNK 0.0598
8 C1 -4.2234 1.2472 -0.0924 C.3 1 UNK 0.0598
9 C2 2.1158 1.4234 0.0576 C.ar 1 UNK -0.0104
10 C3 3.5705 1.5744 0.3493 C.3 1 UNK 0.1198
11 C4 -0.6593 -3.6775 1.6717 C.3 1 UNK -0.0499
12 C5 -0.1428 -4.6959 -0.5520 C.3 1 UNK -0.0499
13 C6 -2.2401 -3.3331 -0.2342 C.3 1 UNK -0.0499
14 C7 0.0005 -2.2125 -0.2513 C.2 1 UNK 0.3179
15 C8 -4.5242 2.0916 -1.3413 C.3 1 UNK -0.0499
16 C9 -5.1186 1.7245 1.0588 C.3 1 UNK -0.0499
17 C10 -4.4982 -0.2284 -0.4102 C.3 1 UNK -0.0499
18 C11 -2.7507 1.4213 0.2974 C.2 1 UNK 0.3179
19 C12 0.1017 0.0895 0.0943 C.ar 1 UNK 0.1741
20 C13 -0.5720 1.1447 -0.4807 C.ar 1 UNK 0.1738
21 C14 1.4625 0.2305 0.3667 C.ar 1 UNK -0.0097
22 C15 4.4210 0.4976 -0.3533 C.3 1 UNK -0.0030
23 C16 1.4085 2.4755 -0.5241 C.ar 1 UNK -0.0522
24 C17 0.0477 2.3344 -0.7969 C.ar 1 UNK -0.0152
25 C18 6.6261 -0.3823 -0.7060 C.3 1 UNK -0.0448
26 H 3.2389 2.1719 2.2086 H 1 UNK 0.2105
27 H1 5.9814 0.5980 0.9536 H 1 UNK 0.2012
28 H2 6.1502 1.5648 -0.4034 H 1 UNK 0.2012
29 H3 3.8840 2.5263 -0.0256 H 1 UNK 0.0698
30 H4 -1.1911 -4.5621 1.9536 H 1 UNK 0.0240
31 H5 -1.0844 -2.8316 2.1704 H 1 UNK 0.0240
32 H6 0.3692 -3.7758 1.9499 H 1 UNK 0.0240
33 H7 -0.6756 -5.5802 -0.2710 H 1 UNK 0.0240
34 H8 0.8830 -4.7905 -0.2629 H 1 UNK 0.0240
35 H9 -0.2039 -4.5644 -1.6121 H 1 UNK 0.0240
36 H10 -2.7718 -4.2182 0.0465 H 1 UNK 0.0240
37 H11 -2.3207 -3.1887 -1.2913 H 1 UNK 0.0240
38 H12 -2.6585 -2.4895 0.2739 H 1 UNK 0.0240
39 H13 -5.5517 1.9710 -1.6144 H 1 UNK 0.0240
40 H14 -3.9004 1.7691 -2.1486 H 1 UNK 0.0240
41 H15 -4.3299 3.1224 -1.1302 H 1 UNK 0.0240
42 H16 -6.1460 1.6026 0.7858 H 1 UNK 0.0240
43 H17 -4.9227 2.7573 1.2583 H 1 UNK 0.0240
44 H18 -4.9114 1.1464 1.9350 H 1 UNK 0.0240
45 H19 -5.5260 -0.3493 -0.6821 H 1 UNK 0.0240
46 H20 -4.2849 -0.8247 0.4523 H 1 UNK 0.0240
47 H21 -3.8753 -0.5403 -1.2224 H 1 UNK 0.0240
48 H22 1.9859 -0.5479 0.7970 H 1 UNK 0.0659
49 H23 4.1024 -0.4683 -0.0208 H 1 UNK 0.0843
50 H24 4.2866 0.6013 -1.4098 H 1 UNK 0.0843
51 H25 1.8918 3.3582 -0.7527 H 1 UNK 0.0622
52 H26 -0.4849 3.1064 -1.2274 H 1 UNK 0.0656
53 H27 6.3131 -1.3412 -0.3492 H 1 UNK 0.0777
54 H28 7.6628 -0.2397 -0.4829 H 1 UNK 0.0777
55 H29 6.4785 -0.3301 -1.7645 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 14 1
2 1 19 1
3 2 18 1
4 2 20 1
5 3 10 1
6 4 14 2
7 5 18 2
8 6 22 1
9 6 25 1
10 7 11 1
11 7 12 1
12 7 13 1
13 7 14 1
14 8 15 1
15 8 16 1
16 8 17 1
17 8 18 1
18 9 10 1
19 9 21 ar
20 9 23 ar
21 10 22 1
22 19 20 ar
23 19 21 ar
24 20 24 ar
25 23 24 ar
26 3 26 1
27 6 27 1
28 6 28 1
29 10 29 1
30 11 30 1
31 11 31 1
32 11 32 1
33 12 33 1
34 12 34 1
35 12 35 1
36 13 36 1
37 13 37 1
38 13 38 1
39 15 39 1
40 15 40 1
41 15 41 1
42 16 42 1
43 16 43 1
44 16 44 1
45 17 45 1
46 17 46 1
47 17 47 1
48 21 48 1
49 22 49 1
50 22 50 1
51 23 51 1
52 24 52 1
53 25 53 1
54 25 54 1
55 25 55 1
@<TRIPOS>MOLECULE
FDBD00325
51 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -9.2014 -0.3477 1.6246 F 1 UNK -0.2055
2 O 4.3273 2.9592 -0.1807 O.2 1 UNK -0.1524
3 O1 -4.0516 1.2289 -1.5922 O.2 1 UNK -0.2921
4 N -0.0122 0.2815 -0.2746 N.4 1 UNK 0.2386
5 N1 4.1532 0.5862 0.0602 N.am 1 UNK -0.0307
6 N2 6.2151 1.5559 0.0151 N.am 1 UNK -0.0778
7 C 0.5002 1.0545 0.8631 C.3 1 UNK -0.0219
8 C1 1.9460 1.5012 0.5960 C.3 1 UNK 0.0725
9 C2 0.7699 -0.9523 -0.4645 C.3 1 UNK -0.0068
10 C3 2.8015 0.3949 0.0438 C.2 1 UNK 0.1989
11 C4 -1.4305 -0.0271 -0.1049 C.3 1 UNK -0.0312
12 C5 2.2584 -0.7374 -0.4285 C.2 1 UNK 0.0275
13 C6 -1.9698 -0.7368 -1.3484 C.3 1 UNK -0.0055
14 C7 5.1270 -0.4216 0.1907 C.ar 1 UNK 0.2858
15 C8 -3.4567 -1.0805 -1.2220 C.3 1 UNK 0.0153
16 C9 4.8245 1.8481 -0.0526 C.2 1 UNK 0.6681
17 C10 6.3830 0.1813 0.1620 C.ar 1 UNK 0.2790
18 C11 4.9950 -1.7893 0.3288 C.ar 1 UNK 0.0166
19 C12 -4.3517 0.1445 -1.0985 C.2 1 UNK 0.1634
20 C13 7.5544 -0.5367 0.2678 C.ar 1 UNK 0.0161
21 C14 6.1704 -2.5410 0.4378 C.ar 1 UNK -0.0551
22 C15 7.4365 -1.9213 0.4076 C.ar 1 UNK -0.0551
23 C16 -5.6460 0.0128 -0.3705 C.ar 1 UNK 0.0176
24 C17 -6.2902 -1.2043 -0.3821 C.ar 1 UNK -0.0486
25 C18 -6.1503 1.1133 0.2861 C.ar 1 UNK -0.0486
26 C19 -7.5019 -1.3272 0.2980 C.ar 1 UNK -0.0258
27 C20 -7.3621 0.9905 0.9660 C.ar 1 UNK -0.0258
28 C21 -8.0379 -0.2297 0.9718 C.ar 1 UNK 0.1234
29 H 0.0872 0.8551 -1.1121 H 1 UNK 0.2037
30 H1 6.9416 2.2185 -0.0340 H 1 UNK 0.4543
31 H2 0.4755 0.4462 1.7430 H 1 UNK 0.0820
32 H3 -0.1124 1.9211 0.9995 H 1 UNK 0.0820
33 H4 2.3754 1.8396 1.5158 H 1 UNK 0.0425
34 H5 1.9137 2.2813 -0.1357 H 1 UNK 0.0425
35 H6 0.5123 -1.3725 -1.4142 H 1 UNK 0.0863
36 H7 0.5286 -1.6034 0.3496 H 1 UNK 0.0863
37 H8 -1.9742 0.8819 0.0469 H 1 UNK 0.0815
38 H9 -1.5488 -0.6697 0.7425 H 1 UNK 0.0815
39 H10 2.8804 -1.4833 -0.7775 H 1 UNK 0.0687
40 H11 -1.4185 -1.6422 -1.4942 H 1 UNK 0.0321
41 H12 -1.8567 -0.0725 -2.1795 H 1 UNK 0.0321
42 H13 -3.5916 -1.6883 -0.3518 H 1 UNK 0.0347
43 H14 -3.7406 -1.5901 -2.1190 H 1 UNK 0.0347
44 H15 4.0665 -2.2392 0.3508 H 1 UNK 0.0685
45 H16 8.4760 -0.0728 0.2448 H 1 UNK 0.0685
46 H17 6.1094 -3.5659 0.5420 H 1 UNK 0.0620
47 H18 8.2878 -2.4988 0.4899 H 1 UNK 0.0620
48 H19 -5.8845 -2.0096 -0.8841 H 1 UNK 0.0625
49 H20 -5.6417 2.0112 0.2753 H 1 UNK 0.0625
50 H21 -8.0018 -2.2300 0.3027 H 1 UNK 0.0646
51 H22 -7.7586 1.8024 1.4647 H 1 UNK 0.0646
@<TRIPOS>BOND
1 1 28 1
2 2 16 2
3 3 19 2
4 4 7 1
5 4 9 1
6 4 11 1
7 5 10 1
8 5 14 1
9 5 16 am
10 6 16 am
11 6 17 1
12 7 8 1
13 8 10 1
14 9 12 1
15 10 12 2
16 11 13 1
17 13 15 1
18 14 17 ar
19 14 18 ar
20 15 19 1
21 17 20 ar
22 18 21 ar
23 19 23 1
24 20 22 ar
25 21 22 ar
26 23 24 ar
27 23 25 ar
28 24 26 ar
29 25 27 ar
30 26 28 ar
31 27 28 ar
32 4 29 1
33 6 30 1
34 7 31 1
35 7 32 1
36 8 33 1
37 8 34 1
38 9 35 1
39 9 36 1
40 11 37 1
41 11 38 1
42 12 39 1
43 13 40 1
44 13 41 1
45 15 42 1
46 15 43 1
47 18 44 1
48 20 45 1
49 21 46 1
50 22 47 1
51 24 48 1
52 25 49 1
53 26 50 1
54 27 51 1
@<TRIPOS>MOLECULE
FDBD00326
35 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I 0.1456 -0.7021 -3.2374 I 1 UNK -0.0400
2 I1 0.6342 -2.5402 2.5616 I 1 UNK -0.0400
3 I2 6.5942 -0.2322 -0.4190 I 1 UNK -0.0399
4 I3 1.8786 3.3285 1.1090 I 1 UNK -0.0399
5 O 1.4387 -1.8017 -0.4835 O.3 1 UNK -0.4539
6 O1 -3.2006 2.1698 -0.5863 O.co2 1 UNK -0.5442
7 O2 -5.3952 1.8399 -1.0559 O.co2 1 UNK -0.5442
8 O3 4.9129 2.3590 0.5438 O.3 1 UNK -0.5047
9 N -5.6938 0.6242 1.3862 N.4 1 UNK 0.2251
10 C -4.0749 -0.8508 0.2824 C.3 1 UNK 0.0209
11 C1 -4.3742 0.5785 0.7604 C.3 1 UNK 0.0200
12 C2 -2.5991 -1.1048 0.0776 C.ar 1 UNK -0.0395
13 C3 -1.8410 -1.5827 1.1336 C.ar 1 UNK -0.0416
14 C4 -2.0343 -0.8548 -1.1620 C.ar 1 UNK -0.0416
15 C5 0.1052 -1.5708 -0.2980 C.ar 1 UNK 0.1545
16 C6 -0.6725 -1.0897 -1.3512 C.ar 1 UNK 0.0569
17 C7 -0.4791 -1.8174 0.9443 C.ar 1 UNK 0.0569
18 C8 -4.4040 1.5710 -0.3892 C.2 1 UNK 0.0897
19 C9 2.3093 -0.7591 -0.2258 C.ar 1 UNK 0.1307
20 C10 1.8017 0.4555 0.2026 C.ar 1 UNK -0.0026
21 C11 3.6685 -0.9539 -0.4023 C.ar 1 UNK -0.0026
22 C12 4.5469 0.0980 -0.1425 C.ar 1 UNK 0.0592
23 C13 2.6802 1.5074 0.4622 C.ar 1 UNK 0.0592
24 C14 4.0527 1.3287 0.2896 C.ar 1 UNK 0.1432
25 H 5.8349 2.2390 0.4279 H 1 UNK 0.2922
26 H1 -5.7220 -0.0298 2.1684 H 1 UNK 0.2001
27 H2 -6.4041 0.3659 0.7012 H 1 UNK 0.2001
28 H3 -5.8765 1.5685 1.7258 H 1 UNK 0.2001
29 H4 -4.5815 -1.0136 -0.6459 H 1 UNK 0.0372
30 H5 -4.4139 -1.5219 1.0437 H 1 UNK 0.0372
31 H6 -3.5950 0.8413 1.4450 H 1 UNK 0.0918
32 H7 -2.2789 -1.7632 2.0505 H 1 UNK 0.0632
33 H8 -2.6148 -0.4985 -1.9373 H 1 UNK 0.0632
34 H9 0.7851 0.5812 0.3284 H 1 UNK 0.0666
35 H10 4.0277 -1.8669 -0.7224 H 1 UNK 0.0666
@<TRIPOS>BOND
1 1 16 1
2 2 17 1
3 3 22 1
4 4 23 1
5 5 15 1
6 5 19 1
7 6 18 ar
8 7 18 ar
9 8 24 1
10 9 11 1
11 10 11 1
12 10 12 1
13 11 18 1
14 12 13 ar
15 12 14 ar
16 13 17 ar
17 14 16 ar
18 15 16 ar
19 15 17 ar
20 19 20 ar
21 19 21 ar
22 20 23 ar
23 21 22 ar
24 22 24 ar
25 23 24 ar
26 8 25 1
27 9 26 1
28 9 27 1
29 9 28 1
30 10 29 1
31 10 30 1
32 11 31 1
33 13 32 1
34 14 33 1
35 20 34 1
36 21 35 1
@<TRIPOS>MOLECULE
FDBD00327
94 97 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.6873 -1.6258 -0.1083 O.3 1 UNK -0.3399
2 O1 3.0909 -0.2523 -0.7640 O.3 1 UNK -0.3347
3 O2 0.0292 -1.6365 -2.3674 O.3 1 UNK -0.3405
4 O3 -3.2602 -0.4652 -1.5445 O.3 1 UNK -0.3377
5 O4 1.1014 -4.4369 0.4722 O.3 1 UNK -0.3835
6 O5 3.4890 1.5281 0.7137 O.3 1 UNK -0.3351
7 O6 -3.4599 0.6107 0.5379 O.3 1 UNK -0.3351
8 O7 -2.3961 -3.0607 -1.3061 O.3 1 UNK -0.3841
9 O8 1.0095 3.5089 -0.9714 O.3 1 UNK -0.3834
10 O9 4.4798 4.2029 -0.2159 O.3 1 UNK -0.3862
11 O10 -6.3329 -1.3596 1.2973 O.3 1 UNK -0.3834
12 O11 0.0102 0.2805 -4.4365 O.3 1 UNK -0.3924
13 O12 -5.7796 2.2473 1.2883 O.3 1 UNK -0.3862
14 N 5.2881 -0.7104 1.0774 N.4 1 UNK 0.2228
15 N1 3.2338 -4.9543 2.3523 N.4 1 UNK 0.2228
16 N2 4.1577 1.9688 -2.1306 N.4 1 UNK 0.2263
17 N3 -5.6467 1.0334 -1.4125 N.4 1 UNK 0.2263
18 N4 1.5327 4.0299 2.6444 N.4 1 UNK 0.2204
19 N5 -1.9271 1.3555 2.7548 N.4 1 UNK 0.2204
20 C 1.9718 -2.2525 -0.0389 C.3 1 UNK 0.1242
21 C1 2.9937 -1.1711 0.3282 C.3 1 UNK 0.1330
22 C2 4.3782 -1.7641 0.6209 C.3 1 UNK 0.0104
23 C3 1.9186 -3.3850 0.9930 C.3 1 UNK 0.1264
24 C4 3.3128 -3.9582 1.2801 C.3 1 UNK 0.0100
25 C5 4.2970 -2.8585 1.6885 C.3 1 UNK 0.0381
26 C6 -0.1409 -2.2571 -1.0775 C.3 1 UNK 0.1885
27 C7 -1.8846 -0.7087 -1.3418 C.3 1 UNK 0.1207
28 C8 -1.5994 -2.0499 -0.6965 C.3 1 UNK 0.1345
29 C9 -1.1281 -0.8314 -2.6544 C.3 1 UNK 0.1135
30 C10 2.6899 1.0603 -0.3715 C.3 1 UNK 0.2061
31 C11 2.7984 2.0021 -1.5801 C.3 1 UNK 0.0568
32 C12 2.4208 3.4350 -1.1735 C.3 1 UNK 0.1305
33 C13 -3.9780 -0.4126 -0.3135 C.3 1 UNK 0.2059
34 C14 3.1240 3.8868 0.1121 C.3 1 UNK 0.1176
35 C15 3.1272 2.8187 1.2200 C.3 1 UNK 0.1296
36 C16 -5.4706 -0.1762 -0.6022 C.3 1 UNK 0.0568
37 C17 -6.2554 -0.0568 0.7147 C.3 1 UNK 0.1305
38 C18 -0.6920 0.5063 -3.2252 C.3 1 UNK 0.0730
39 C19 -5.5837 0.8999 1.7109 C.3 1 UNK 0.1176
40 C20 -4.0780 0.6107 1.8309 C.3 1 UNK 0.1296
41 C21 1.8228 2.7518 2.0122 C.3 1 UNK -0.0058
42 C22 -3.3517 1.6462 2.6825 C.3 1 UNK -0.0058
43 H 0.2139 -4.0938 0.2839 H 1 UNK 0.2102
44 H1 -2.2086 -3.9159 -0.8885 H 1 UNK 0.2101
45 H2 0.5520 3.2253 -1.7784 H 1 UNK 0.2102
46 H3 4.4950 4.8761 -0.9141 H 1 UNK 0.2100
47 H4 -6.7565 -1.9686 0.6723 H 1 UNK 0.2102
48 H5 0.2933 1.1301 -4.8093 H 1 UNK 0.2095
49 H6 -6.7297 2.4277 1.2132 H 1 UNK 0.2100
50 H7 5.3447 0.0207 0.3684 H 1 UNK 0.1998
51 H8 6.2154 -1.1058 1.2328 H 1 UNK 0.1998
52 H9 4.9377 -0.3126 1.9488 H 1 UNK 0.1998
53 H10 2.5792 -5.6897 2.0856 H 1 UNK 0.1998
54 H11 2.9107 -4.5061 3.2097 H 1 UNK 0.1998
55 H12 4.1565 -5.3604 2.5078 H 1 UNK 0.1998
56 H13 4.3939 1.0126 -2.3956 H 1 UNK 0.2000
57 H14 4.8178 2.2994 -1.4268 H 1 UNK 0.2000
58 H15 4.2066 2.5713 -2.9522 H 1 UNK 0.2000
59 H16 -5.1212 0.9399 -2.2817 H 1 UNK 0.2000
60 H17 -5.3051 1.8427 -0.8940 H 1 UNK 0.2000
61 H18 -6.6363 1.1590 -1.6254 H 1 UNK 0.2000
62 H19 0.6591 3.9605 3.1663 H 1 UNK 0.1995
63 H20 1.4447 4.7511 1.9285 H 1 UNK 0.1995
64 H21 2.2909 4.2739 3.2815 H 1 UNK 0.1995
65 H22 -1.4649 2.0608 3.3286 H 1 UNK 0.1995
66 H23 -1.5296 1.3674 1.8155 H 1 UNK 0.1995
67 H24 -1.7887 0.4346 3.1709 H 1 UNK 0.1995
68 H25 2.2586 -2.6899 -0.9724 H 1 UNK 0.0653
69 H26 2.6613 -0.6783 1.2179 H 1 UNK 0.0681
70 H27 4.7484 -2.1969 -0.2849 H 1 UNK 0.0878
71 H28 1.5203 -2.9884 1.9035 H 1 UNK 0.0677
72 H29 3.6675 -4.4154 0.3801 H 1 UNK 0.0878
73 H30 3.9715 -2.4235 2.6103 H 1 UNK 0.0377
74 H31 5.2671 -3.2961 1.7998 H 1 UNK 0.0377
75 H32 0.1240 -3.2931 -1.1153 H 1 UNK 0.0938
76 H33 -1.5833 0.1194 -0.7349 H 1 UNK 0.0651
77 H34 -1.8000 -2.0871 0.3539 H 1 UNK 0.0671
78 H35 -1.7679 -1.2646 -3.3946 H 1 UNK 0.0647
79 H36 1.6741 1.0363 -0.0361 H 1 UNK 0.0970
80 H37 2.1167 1.6707 -2.3354 H 1 UNK 0.0927
81 H38 2.7352 4.0832 -1.9646 H 1 UNK 0.0679
82 H39 -3.8614 -1.3461 0.1962 H 1 UNK 0.0970
83 H40 2.5850 4.7288 0.4935 H 1 UNK 0.0649
84 H41 3.8806 3.1314 1.9125 H 1 UNK 0.0678
85 H42 -5.8500 -1.0126 -1.1512 H 1 UNK 0.0927
86 H43 -7.2249 0.3406 0.4979 H 1 UNK 0.0679
87 H44 -1.5523 1.1132 -3.4162 H 1 UNK 0.0584
88 H45 -0.0575 1.0098 -2.5261 H 1 UNK 0.0584
89 H46 -6.0315 0.7513 2.6713 H 1 UNK 0.0649
90 H47 -3.9989 -0.3489 2.2976 H 1 UNK 0.0678
91 H48 1.0224 2.4997 1.3484 H 1 UNK 0.0840
92 H49 1.9241 2.0084 2.7751 H 1 UNK 0.0840
93 H50 -3.4897 2.6147 2.2491 H 1 UNK 0.0840
94 H51 -3.7562 1.6177 3.6727 H 1 UNK 0.0840
@<TRIPOS>BOND
1 1 20 1
2 1 26 1
3 2 21 1
4 2 30 1
5 3 26 1
6 3 29 1
7 4 27 1
8 4 33 1
9 5 23 1
10 6 30 1
11 6 35 1
12 7 33 1
13 7 40 1
14 8 28 1
15 9 32 1
16 10 34 1
17 11 37 1
18 12 38 1
19 13 39 1
20 14 22 1
21 15 24 1
22 16 31 1
23 17 36 1
24 18 41 1
25 19 42 1
26 20 21 1
27 20 23 1
28 21 22 1
29 22 25 1
30 23 24 1
31 24 25 1
32 26 28 1
33 27 28 1
34 27 29 1
35 29 38 1
36 30 31 1
37 31 32 1
38 32 34 1
39 33 36 1
40 34 35 1
41 35 41 1
42 36 37 1
43 37 39 1
44 39 40 1
45 40 42 1
46 5 43 1
47 8 44 1
48 9 45 1
49 10 46 1
50 11 47 1
51 12 48 1
52 13 49 1
53 14 50 1
54 14 51 1
55 14 52 1
56 15 53 1
57 15 54 1
58 15 55 1
59 16 56 1
60 16 57 1
61 16 58 1
62 17 59 1
63 17 60 1
64 17 61 1
65 18 62 1
66 18 63 1
67 18 64 1
68 19 65 1
69 19 66 1
70 19 67 1
71 20 68 1
72 21 69 1
73 22 70 1
74 23 71 1
75 24 72 1
76 25 73 1
77 25 74 1
78 26 75 1
79 27 76 1
80 28 77 1
81 29 78 1
82 30 79 1
83 31 80 1
84 32 81 1
85 33 82 1
86 34 83 1
87 35 84 1
88 36 85 1
89 37 86 1
90 38 87 1
91 38 88 1
92 39 89 1
93 40 90 1
94 41 91 1
95 41 92 1
96 42 93 1
97 42 94 1
@<TRIPOS>MOLECULE
FDBD00328
59 62 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 1.3342 -13.3300 1.6323 C.ar 1 UNK -0.0395
2 C1 1.2813 -14.7235 1.6024 C.ar 1 UNK -0.0182
3 C2 2.3626 -15.4430 1.0920 C.ar 1 UNK 0.1235
4 C3 3.4669 -14.7685 0.5576 C.ar 1 UNK 0.0112
5 C4 3.4730 -13.3685 0.4851 C.ar 1 UNK 0.0122
6 C5 2.4463 -12.6566 1.1230 C.ar 1 UNK 0.0476
7 C6 4.6683 -15.5473 0.0690 C.2 1 UNK -0.1226
8 C7 5.6781 -14.8646 -0.7597 C.2 1 UNK -0.0078
9 C8 5.2497 -13.5498 -1.3575 C.3 1 UNK 0.0200
10 C9 4.6084 -12.6512 -0.2684 C.3 1 UNK 0.0969
11 C10 6.8943 -15.3852 -0.9740 C.2 1 UNK 0.1939
12 C11 7.9144 -14.6946 -1.8391 C.3 1 UNK 0.1491
13 C12 7.7880 -13.1626 -1.7373 C.3 1 UNK 0.0499
14 C13 6.3476 -12.7789 -2.1309 C.3 1 UNK -0.0314
15 C14 9.2967 -15.0806 -1.3908 C.2 1 UNK -0.0829
16 C15 9.8815 -14.4698 -0.1802 C.1 1 UNK -0.1210
17 C16 9.3208 -13.3593 0.3221 C.2 1 UNK 0.2382
18 C17 8.1301 -12.6764 -0.3071 C.3 1 UNK 0.0554
19 Cl 2.5113 -10.9177 1.3311 Cl 1 UNK -0.0831
20 O 2.3289 -16.8328 1.1181 O.3 1 UNK -0.5062
21 O1 4.7955 -16.7262 0.3584 O.3 1 UNK -0.8283
22 O2 7.2157 -16.4970 -0.4352 O.2 1 UNK -0.2890
23 O3 9.9246 -15.9034 -2.0378 O.3 1 UNK -0.8242
24 C18 11.0675 -15.0991 0.4466 C.2 1 UNK -0.0443
25 N 11.6762 -14.4949 1.4875 N.pl3 1 UNK -0.3328
26 C19 12.8342 -15.1239 2.0974 C.3 1 UNK 0.1073
27 O4 12.4200 -16.2610 2.8597 O.3 1 UNK -0.3772
28 O5 11.4737 -16.1627 0.0056 O.3 1 UNK -0.8120
29 O6 9.7982 -12.8184 1.3801 O.2 1 UNK -0.2782
30 C20 4.1056 -11.3755 -0.9778 C.3 1 UNK -0.0312
31 O7 5.5786 -12.2929 0.7178 O.3 1 UNK -0.3836
32 N1 8.3253 -11.2124 -0.2316 N.4 1 UNK 0.2394
33 C21 9.5338 -10.7478 -0.9320 C.3 1 UNK -0.0426
34 C22 7.1633 -10.4218 -0.6642 C.3 1 UNK -0.0426
35 O8 7.7022 -15.1036 -3.1951 O.3 1 UNK -0.3765
36 H 0.5481 -12.7944 2.0325 H 1 UNK 0.0633
37 H1 0.4479 -15.2192 1.9555 H 1 UNK 0.0655
38 H2 4.5273 -13.8046 -2.1046 H 1 UNK 0.0381
39 H3 8.4821 -12.6881 -2.3991 H 1 UNK 0.0396
40 H4 6.2167 -11.7332 -1.9456 H 1 UNK 0.0278
41 H5 6.2331 -13.0354 -3.1634 H 1 UNK 0.0278
42 H6 7.2640 -12.9534 0.2569 H 1 UNK 0.0946
43 H7 1.5861 -17.2768 1.4775 H 1 UNK 0.2922
44 H8 11.3388 -13.6359 1.8304 H 1 UNK 0.1473
45 H9 13.3219 -14.4224 2.7416 H 1 UNK 0.0766
46 H10 13.5110 -15.4388 1.3308 H 1 UNK 0.0766
47 H11 11.8062 -15.9777 3.5554 H 1 UNK 0.2114
48 H12 3.3789 -11.6413 -1.7168 H 1 UNK 0.0261
49 H13 4.9293 -10.8813 -1.4491 H 1 UNK 0.0261
50 H14 3.6601 -10.7198 -0.2591 H 1 UNK 0.0261
51 H15 5.8959 -13.0931 1.1649 H 1 UNK 0.2106
52 H16 8.4484 -11.0461 0.7672 H 1 UNK 0.2035
53 H17 9.4231 -10.9143 -1.9831 H 1 UNK 0.0778
54 H18 10.3843 -11.2887 -0.5728 H 1 UNK 0.0778
55 H19 9.6725 -9.7027 -0.7491 H 1 UNK 0.0778
56 H20 7.0008 -10.5702 -1.7113 H 1 UNK 0.0778
57 H21 7.3471 -9.3848 -0.4752 H 1 UNK 0.0778
58 H22 6.2964 -10.7352 -0.1208 H 1 UNK 0.0778
59 H23 6.8083 -14.8497 -3.4733 H 1 UNK 0.2112
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
3 2 3 ar
4 3 4 ar
5 3 20 1
6 4 5 ar
7 4 7 1
8 5 6 ar
9 5 10 1
10 6 19 1
11 7 8 2
12 7 21 0
13 8 9 1
14 8 11 0
15 9 10 1
16 9 14 1
17 10 30 1
18 10 31 1
19 11 12 1
20 11 22 2
21 12 13 1
22 12 15 1
23 12 35 1
24 13 14 1
25 13 18 1
26 15 16 2
27 15 23 0
28 16 17 0
29 16 24 2
30 17 18 1
31 17 29 2
32 18 32 1
33 24 25 1
34 24 28 0
35 25 26 1
36 26 27 1
37 32 33 1
38 32 34 1
39 1 36 1
40 2 37 1
41 9 38 1
42 13 39 1
43 14 40 1
44 14 41 1
45 18 42 1
46 20 43 1
47 25 44 1
48 26 45 1
49 26 46 1
50 27 47 1
51 30 48 1
52 30 49 1
53 30 50 1
54 31 51 1
55 32 52 1
56 33 53 1
57 33 54 1
58 33 55 1
59 34 56 1
60 34 57 1
61 34 58 1
62 35 59 1
@<TRIPOS>MOLECULE
FDBD00329
40 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.9234 -1.2579 0.3732 O.3 1 UNK -0.4643
2 O1 -1.0897 -2.0615 -1.6257 O.2 1 UNK -0.2498
3 N 3.1581 -0.9256 0.2214 N.4 1 UNK 0.2331
4 C 0.2344 -0.5659 -0.2567 C.3 1 UNK 0.1021
5 C1 1.2868 -0.7726 -1.3787 C.3 1 UNK 0.0075
6 C2 0.8300 -1.2027 1.0278 C.3 1 UNK 0.0075
7 C3 2.6725 -0.2512 -0.9873 C.3 1 UNK -0.0308
8 C4 2.2470 -0.7106 1.3510 C.3 1 UNK -0.0308
9 C5 -0.2153 0.8976 -0.1372 C.ar 1 UNK -0.0302
10 C6 -0.9863 -1.3896 -0.6084 C.2 1 UNK 0.3181
11 C7 4.5081 -0.4735 0.5560 C.3 1 UNK -0.0431
12 C8 -0.7881 1.5378 -1.2331 C.ar 1 UNK -0.0575
13 C9 -0.0479 1.5775 1.0663 C.ar 1 UNK -0.0575
14 C10 -1.1962 2.8672 -1.1248 C.ar 1 UNK -0.0615
15 C11 -0.4561 2.9068 1.1747 C.ar 1 UNK -0.0615
16 C12 -1.0303 3.5517 0.0791 C.ar 1 UNK -0.0617
17 C13 -3.1368 -1.9883 0.1671 C.3 1 UNK 0.0897
18 C14 -4.0667 -1.7393 1.3353 C.3 1 UNK -0.0306
19 H 3.1898 -1.9270 0.0303 H 1 UNK 0.2030
20 H1 0.9600 -0.2534 -2.2554 H 1 UNK 0.0331
21 H2 1.3730 -1.8247 -1.5533 H 1 UNK 0.0331
22 H3 0.8611 -2.2642 0.8971 H 1 UNK 0.0331
23 H4 0.2014 -0.9141 1.8442 H 1 UNK 0.0331
24 H5 3.3561 -0.4338 -1.7900 H 1 UNK 0.0815
25 H6 2.6022 0.7983 -0.7909 H 1 UNK 0.0815
26 H7 2.2100 0.3352 1.5745 H 1 UNK 0.0815
27 H8 2.6132 -1.2649 2.1897 H 1 UNK 0.0815
28 H9 4.4923 0.5768 0.7596 H 1 UNK 0.0777
29 H10 5.1635 -0.6673 -0.2673 H 1 UNK 0.0777
30 H11 4.8563 -0.9992 1.4205 H 1 UNK 0.0777
31 H12 -0.9104 1.0300 -2.1232 H 1 UNK 0.0621
32 H13 0.3771 1.0991 1.8760 H 1 UNK 0.0621
33 H14 -1.6209 3.3443 -1.9354 H 1 UNK 0.0618
34 H15 -0.3333 3.4133 2.0655 H 1 UNK 0.0618
35 H16 -1.3323 4.5352 0.1593 H 1 UNK 0.0618
36 H17 -2.9190 -3.0336 0.0985 H 1 UNK 0.0694
37 H18 -3.6027 -1.6663 -0.7407 H 1 UNK 0.0694
38 H19 -3.5967 -2.0628 2.2405 H 1 UNK 0.0262
39 H20 -4.9755 -2.2852 1.1904 H 1 UNK 0.0262
40 H21 -4.2852 -0.6939 1.4007 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 10 1
2 1 17 1
3 2 10 2
4 3 7 1
5 3 8 1
6 3 11 1
7 4 5 1
8 4 6 1
9 4 9 1
10 4 10 1
11 5 7 1
12 6 8 1
13 9 12 ar
14 9 13 ar
15 12 14 ar
16 13 15 ar
17 14 16 ar
18 15 16 ar
19 17 18 1
20 3 19 1
21 5 20 1
22 5 21 1
23 6 22 1
24 6 23 1
25 7 24 1
26 7 25 1
27 8 26 1
28 8 27 1
29 11 28 1
30 11 29 1
31 11 30 1
32 12 31 1
33 13 32 1
34 14 33 1
35 15 34 1
36 16 35 1
37 17 36 1
38 17 37 1
39 18 38 1
40 18 39 1
41 18 40 1
@<TRIPOS>MOLECULE
FDBD00330
50 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -3.8155 -5.0246 0.1273 Cl 1 UNK -0.0835
2 O 5.0284 -0.7628 -0.2382 O.3 1 UNK -0.4505
3 O1 5.0836 1.5199 -0.1345 O.2 1 UNK -0.2263
4 N 3.0509 0.4133 -0.3468 N.am 1 UNK -0.2668
5 N1 -1.4869 2.4290 1.4314 N.ar 1 UNK -0.2547
6 C 0.3457 0.3090 0.5458 C.2 1 UNK -0.0568
7 C1 1.1380 1.5838 0.6906 C.3 1 UNK -0.0148
8 C2 1.1790 -0.9476 0.5254 C.3 1 UNK -0.0148
9 C3 -0.9887 0.2956 0.4211 C.2 1 UNK 0.0073
10 C4 2.2501 1.6411 -0.3575 C.3 1 UNK 0.0215
11 C5 2.2929 -0.8347 -0.5175 C.3 1 UNK 0.0215
12 C6 -1.7066 -1.0010 0.2820 C.ar 1 UNK -0.0126
13 C7 -1.6404 1.6187 0.3533 C.ar 1 UNK 0.0747
14 C8 -2.7617 -1.2108 -0.6341 C.ar 1 UNK -0.0379
15 C9 -3.3295 -0.1847 -1.5988 C.3 1 UNK -0.0230
16 C10 -2.4914 1.0440 -1.9493 C.3 1 UNK -0.0216
17 C11 -2.3614 1.9818 -0.7835 C.ar 1 UNK -0.0211
18 C12 -1.3501 -2.0566 1.1519 C.ar 1 UNK -0.0523
19 C13 4.4423 0.4752 -0.2318 C.2 1 UNK 0.4029
20 C14 -3.4048 -2.4696 -0.6507 C.ar 1 UNK -0.0396
21 C15 -2.9533 3.2474 -0.7969 C.ar 1 UNK -0.0551
22 C16 -1.9935 -3.2933 1.1080 C.ar 1 UNK -0.0428
23 C17 -3.0218 -3.5014 0.2030 C.ar 1 UNK 0.0413
24 C18 -2.8135 4.0951 0.2960 C.ar 1 UNK -0.0433
25 C19 -2.0770 3.6430 1.3756 C.ar 1 UNK 0.0283
26 C20 6.4559 -0.7860 -0.1238 C.3 1 UNK 0.0913
27 C21 6.9292 -2.2238 -0.1480 C.3 1 UNK -0.0305
28 H 1.5721 1.6202 1.6679 H 1 UNK 0.0325
29 H1 0.4832 2.4180 0.5484 H 1 UNK 0.0325
30 H2 0.5533 -1.7812 0.2835 H 1 UNK 0.0325
31 H3 1.6207 -1.0858 1.4901 H 1 UNK 0.0325
32 H4 1.8115 1.7635 -1.3258 H 1 UNK 0.0469
33 H5 2.8911 2.4663 -0.1272 H 1 UNK 0.0469
34 H6 2.9584 -1.6656 -0.4098 H 1 UNK 0.0469
35 H7 1.8490 -0.8331 -1.4911 H 1 UNK 0.0469
36 H8 -4.2457 0.1707 -1.1755 H 1 UNK 0.0317
37 H9 -3.4059 -0.7164 -2.5242 H 1 UNK 0.0317
38 H10 -2.9590 1.5623 -2.7602 H 1 UNK 0.0317
39 H11 -1.5109 0.7116 -2.2196 H 1 UNK 0.0317
40 H12 -0.5935 -1.9082 1.8379 H 1 UNK 0.0624
41 H13 -4.1795 -2.6285 -1.3137 H 1 UNK 0.0635
42 H14 -3.4954 3.5536 -1.6199 H 1 UNK 0.0621
43 H15 -1.7048 -4.0504 1.7471 H 1 UNK 0.0632
44 H16 -3.2457 5.0322 0.3015 H 1 UNK 0.0633
45 H17 -1.9718 4.2710 2.1878 H 1 UNK 0.0830
46 H18 6.7494 -0.3272 0.7972 H 1 UNK 0.0695
47 H19 6.8926 -0.2480 -0.9391 H 1 UNK 0.0695
48 H20 6.4901 -2.7576 0.6688 H 1 UNK 0.0262
49 H21 7.9952 -2.2499 -0.0592 H 1 UNK 0.0262
50 H22 6.6368 -2.6801 -1.0706 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 23 1
2 2 19 1
3 2 26 1
4 3 19 2
5 4 10 1
6 4 11 1
7 4 19 am
8 5 13 ar
9 5 25 ar
10 6 7 1
11 6 8 1
12 6 9 2
13 7 10 1
14 8 11 1
15 9 12 1
16 9 13 1
17 12 14 ar
18 12 18 ar
19 13 17 ar
20 14 15 1
21 14 20 ar
22 15 16 1
23 16 17 1
24 17 21 ar
25 18 22 ar
26 20 23 ar
27 21 24 ar
28 22 23 ar
29 24 25 ar
30 26 27 1
31 7 28 1
32 7 29 1
33 8 30 1
34 8 31 1
35 10 32 1
36 10 33 1
37 11 34 1
38 11 35 1
39 15 36 1
40 15 37 1
41 16 38 1
42 16 39 1
43 18 40 1
44 20 41 1
45 21 42 1
46 22 43 1
47 24 44 1
48 25 45 1
49 26 46 1
50 26 47 1
51 27 48 1
52 27 49 1
53 27 50 1
@<TRIPOS>MOLECULE
FDBD00331
41 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.6675 1.8769 -1.5054 S.3 1 UNK -0.1310
2 S1 6.5295 -0.3938 -0.7022 S.2 1 UNK -0.1011
3 O 1.0174 -0.2220 2.2852 O.2 1 UNK -0.2731
4 O1 -4.9465 0.1451 -0.6374 O.3 1 UNK -0.4603
5 O2 -2.6318 -1.1381 2.4507 O.co2 1 UNK -0.5433
6 O3 3.6904 1.2045 1.4572 O.2 1 UNK -0.2754
7 O4 -1.3252 -2.4701 1.1284 O.co2 1 UNK -0.5433
8 O5 -6.3534 -1.6078 -1.1716 O.2 1 UNK -0.2512
9 N -0.6392 0.6064 0.8258 N.am 1 UNK -0.2533
10 N1 2.0595 1.7317 -0.1074 N.am 1 UNK -0.3015
11 C -0.4868 1.9474 0.2915 C.3 1 UNK 0.1041
12 C1 0.9566 1.8977 0.8387 C.3 1 UNK 0.1283
13 C2 0.5181 0.5707 1.5214 C.2 1 UNK 0.2438
14 C3 -1.7072 -0.1917 0.5685 C.2 1 UNK 0.0631
15 C4 -2.5712 0.0853 -0.4370 C.2 1 UNK 0.0004
16 C5 -2.3746 1.2372 -1.4201 C.3 1 UNK 0.0219
17 C6 -3.8231 -0.7049 -0.7335 C.3 1 UNK 0.1164
18 C7 3.3513 1.3942 0.2903 C.2 1 UNK 0.2185
19 C8 -1.8465 -1.4044 1.3885 C.2 1 UNK 0.0860
20 C9 4.3262 1.2597 -0.8624 C.3 1 UNK 0.0553
21 C10 4.8579 -0.1460 -0.8943 C.ar 1 UNK -0.0015
22 C11 -6.1658 -0.4339 -0.8820 C.2 1 UNK 0.3043
23 C12 4.1529 -1.2998 -1.0645 C.ar 1 UNK -0.0511
24 C13 5.0099 -2.4379 -1.0373 C.ar 1 UNK -0.0545
25 C14 6.3286 -2.0881 -0.8471 C.ar 1 UNK -0.0241
26 C15 -7.2594 0.5817 -0.7442 C.3 1 UNK 0.0332
27 H 1.8814 1.8642 -1.0665 H 1 UNK 0.1495
28 H1 -1.1047 2.7901 0.5217 H 1 UNK 0.0644
29 H2 1.3743 2.7418 1.3466 H 1 UNK 0.0622
30 H3 -2.6524 0.8954 -2.3952 H 1 UNK 0.0424
31 H4 -2.9844 2.0436 -1.0697 H 1 UNK 0.0424
32 H5 -3.7645 -1.1091 -1.7225 H 1 UNK 0.0746
33 H6 -3.9175 -1.5040 -0.0282 H 1 UNK 0.0746
34 H7 5.1360 1.9463 -0.7290 H 1 UNK 0.0412
35 H8 3.8279 1.4780 -1.7838 H 1 UNK 0.0412
36 H9 3.1303 -1.3436 -1.1961 H 1 UNK 0.0626
37 H10 4.6812 -3.4100 -1.1472 H 1 UNK 0.0623
38 H11 7.1041 -2.7672 -0.7977 H 1 UNK 0.0693
39 H12 -6.8354 1.5296 -0.4859 H 1 UNK 0.0342
40 H13 -7.9379 0.2733 0.0236 H 1 UNK 0.0342
41 H14 -7.7856 0.6673 -1.6719 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 11 1
2 1 16 1
3 2 21 ar
4 2 25 ar
5 3 13 2
6 4 17 1
7 4 22 1
8 5 19 ar
9 6 18 2
10 7 19 ar
11 8 22 2
12 9 11 1
13 9 13 am
14 9 14 1
15 10 12 1
16 10 18 am
17 11 12 1
18 12 13 1
19 14 15 2
20 14 19 1
21 15 16 1
22 15 17 1
23 18 20 1
24 20 21 1
25 21 23 ar
26 22 26 1
27 23 24 ar
28 24 25 ar
29 10 27 1
30 11 28 1
31 12 29 1
32 16 30 1
33 16 31 1
34 17 32 1
35 17 33 1
36 20 34 1
37 20 35 1
38 23 36 1
39 24 37 1
40 25 38 1
41 26 39 1
42 26 40 1
43 26 41 1
@<TRIPOS>MOLECULE
FDBD00332
49 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.7145 -1.1446 -1.6280 O.2 1 UNK -0.2666
2 O1 -5.4960 0.7234 1.3047 O.2 1 UNK -0.4583
3 O2 5.4926 2.4845 -0.3391 O.3 1 UNK -0.4914
4 O3 6.7137 0.0747 0.3114 O.3 1 UNK -0.4914
5 N -0.8973 -0.6704 -0.2587 N.pl3 1 UNK -0.2966
6 N1 -3.7743 -0.4868 -0.5557 N.am 1 UNK -0.2920
7 N2 1.2238 0.3745 -0.2843 N.ar 1 UNK -0.2141
8 N3 1.0141 -1.9737 0.2143 N.ar 1 UNK -0.1992
9 N4 2.9165 -3.2756 0.6856 N.pl3 1 UNK -0.3425
10 C -1.5367 0.6027 -0.6016 C.3 1 UNK 0.0307
11 C1 -1.7513 -1.8496 -0.0924 C.3 1 UNK 0.0307
12 C2 -2.9722 0.6448 -0.0769 C.3 1 UNK 0.0309
13 C3 -3.0375 -1.7002 -0.9019 C.3 1 UNK 0.0309
14 C4 0.4838 -0.7610 -0.1052 C.ar 1 UNK 0.2201
15 C5 -5.1659 -0.4483 -0.7712 C.2 1 UNK 0.2820
16 C6 2.5581 0.2945 -0.1380 C.ar 1 UNK 0.0816
17 C7 -5.9521 0.4630 0.0573 C.ar 1 UNK 0.1892
18 C8 3.1882 -0.9170 0.1904 C.ar 1 UNK 0.0437
19 C9 2.3526 -2.0186 0.3533 C.ar 1 UNK 0.1291
20 C10 3.3614 1.4193 -0.3092 C.ar 1 UNK 0.0099
21 C11 4.5840 -0.9888 0.3409 C.ar 1 UNK -0.0038
22 C12 -7.1157 1.1356 -0.1979 C.ar 1 UNK -0.0113
23 C13 4.7502 1.3562 -0.1612 C.ar 1 UNK 0.1635
24 C14 5.3625 0.1509 0.1640 C.ar 1 UNK 0.1623
25 C15 -7.4029 1.8677 0.9787 C.ar 1 UNK -0.0231
26 C16 -6.3882 1.5834 1.8627 C.ar 1 UNK 0.0928
27 C17 5.9646 2.7483 -1.6588 C.3 1 UNK 0.0790
28 C18 7.2386 0.3112 1.6168 C.3 1 UNK 0.0790
29 H 2.3343 -4.0607 0.8030 H 1 UNK 0.1437
30 H1 3.8905 -3.3637 0.7991 H 1 UNK 0.1437
31 H2 -1.5482 0.7147 -1.6657 H 1 UNK 0.0480
32 H3 -0.9820 1.3988 -0.1506 H 1 UNK 0.0480
33 H4 -1.9983 -1.9618 0.9426 H 1 UNK 0.0480
34 H5 -1.2217 -2.7111 -0.4421 H 1 UNK 0.0480
35 H6 -2.9483 0.6214 0.9926 H 1 UNK 0.0480
36 H7 -3.4263 1.5437 -0.4384 H 1 UNK 0.0480
37 H8 -2.7873 -1.6657 -1.9417 H 1 UNK 0.0480
38 H9 -3.6640 -2.5381 -0.6776 H 1 UNK 0.0480
39 H10 2.9210 2.3207 -0.5510 H 1 UNK 0.0677
40 H11 5.0314 -1.8868 0.5826 H 1 UNK 0.0663
41 H12 -7.6695 1.1137 -1.0684 H 1 UNK 0.0657
42 H13 -8.2106 2.4893 1.1407 H 1 UNK 0.0649
43 H14 -6.3146 1.9694 2.8169 H 1 UNK 0.1029
44 H15 6.5295 3.6570 -1.6606 H 1 UNK 0.0660
45 H16 5.1313 2.8451 -2.3229 H 1 UNK 0.0660
46 H17 6.5872 1.9407 -1.9830 H 1 UNK 0.0660
47 H18 8.3046 0.2215 1.5942 H 1 UNK 0.0660
48 H19 6.8346 -0.4071 2.2992 H 1 UNK 0.0660
49 H20 6.9703 1.2966 1.9360 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 15 2
2 2 17 ar
3 2 26 ar
4 3 23 1
5 3 27 1
6 4 24 1
7 4 28 1
8 5 10 1
9 5 11 1
10 5 14 1
11 6 12 1
12 6 13 1
13 6 15 am
14 7 14 ar
15 7 16 ar
16 8 14 ar
17 8 19 ar
18 9 19 1
19 10 12 1
20 11 13 1
21 15 17 1
22 16 18 ar
23 16 20 ar
24 17 22 ar
25 18 19 ar
26 18 21 ar
27 20 23 ar
28 21 24 ar
29 22 25 ar
30 23 24 ar
31 25 26 ar
32 9 29 1
33 9 30 1
34 10 31 1
35 10 32 1
36 11 33 1
37 11 34 1
38 12 35 1
39 12 36 1
40 13 37 1
41 13 38 1
42 20 39 1
43 21 40 1
44 22 41 1
45 25 42 1
46 26 43 1
47 27 44 1
48 27 45 1
49 27 46 1
50 28 47 1
51 28 48 1
52 28 49 1
@<TRIPOS>MOLECULE
FDBD00333
46 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -0.1325 -0.0619 -0.3888 N.pl3 1 UNK -0.2994
2 N1 4.1861 -0.5873 0.1367 N.4 1 UNK 0.2309
3 C 1.2487 -0.4584 -0.7068 C.3 1 UNK 0.0221
4 C1 -1.1039 -1.0939 -0.2694 C.ar 1 UNK 0.0372
5 C2 -0.3398 1.3418 -0.3868 C.ar 1 UNK 0.0372
6 C3 -2.7993 0.2743 1.1690 C.3 1 UNK -0.0219
7 C4 -1.7043 1.1694 1.7256 C.3 1 UNK -0.0219
8 C5 -2.3403 -0.9504 0.4063 C.ar 1 UNK -0.0257
9 C6 -1.0916 1.9752 0.6167 C.ar 1 UNK -0.0257
10 C7 1.8347 -1.3205 0.4108 C.3 1 UNK 0.0036
11 C8 3.2928 -1.7379 0.1962 C.3 1 UNK -0.0309
12 C9 -0.8693 -2.3461 -0.8985 C.ar 1 UNK -0.0401
13 C10 0.2181 2.1531 -1.3988 C.ar 1 UNK -0.0401
14 C11 -3.2733 -2.0173 0.3972 C.ar 1 UNK -0.0568
15 C12 -1.2686 3.3703 0.5982 C.ar 1 UNK -0.0568
16 C13 -1.7941 -3.3932 -0.8780 C.ar 1 UNK -0.0600
17 C14 0.0366 3.5373 -1.4122 C.ar 1 UNK -0.0600
18 C15 -3.0035 -3.2266 -0.2317 C.ar 1 UNK -0.0614
19 C16 -0.7072 4.1467 -0.4114 C.ar 1 UNK -0.0614
20 C17 5.5772 -1.0213 -0.0048 C.3 1 UNK -0.0433
21 C18 4.0336 0.2463 1.3305 C.3 1 UNK -0.0433
22 H 3.9350 -0.0316 -0.6809 H 1 UNK 0.2028
23 H1 1.8482 0.4202 -0.8236 H 1 UNK 0.0470
24 H2 1.2430 -1.0275 -1.6129 H 1 UNK 0.0470
25 H3 -3.3986 0.8647 0.5078 H 1 UNK 0.0317
26 H4 -3.3234 -0.1008 2.0231 H 1 UNK 0.0317
27 H5 -0.9498 0.5644 2.1835 H 1 UNK 0.0317
28 H6 -2.1258 1.8323 2.4520 H 1 UNK 0.0317
29 H7 1.2423 -2.2077 0.4934 H 1 UNK 0.0332
30 H8 1.8182 -0.7208 1.2968 H 1 UNK 0.0332
31 H9 3.5947 -2.3683 1.0064 H 1 UNK 0.0815
32 H10 3.3551 -2.2539 -0.7391 H 1 UNK 0.0815
33 H11 0.0251 -2.4887 -1.3932 H 1 UNK 0.0636
34 H12 0.7742 1.7116 -2.1477 H 1 UNK 0.0636
35 H13 -4.1809 -1.8921 0.8722 H 1 UNK 0.0621
36 H14 -1.8215 3.8239 1.3423 H 1 UNK 0.0621
37 H15 -1.5745 -4.2875 -1.3438 H 1 UNK 0.0618
38 H16 0.4547 4.1063 -2.1648 H 1 UNK 0.0618
39 H17 -3.6975 -3.9902 -0.2161 H 1 UNK 0.0618
40 H18 -0.8432 5.1697 -0.4158 H 1 UNK 0.0618
41 H19 5.8566 -1.6064 0.8463 H 1 UNK 0.0777
42 H20 6.2133 -0.1636 -0.0723 H 1 UNK 0.0777
43 H21 5.6784 -1.6111 -0.8918 H 1 UNK 0.0777
44 H22 4.2936 -0.3228 2.1985 H 1 UNK 0.0777
45 H23 3.0180 0.5736 1.4096 H 1 UNK 0.0777
46 H24 4.6778 1.0974 1.2559 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 3 1
2 1 4 1
3 1 5 1
4 2 11 1
5 2 20 1
6 2 21 1
7 3 10 1
8 4 8 ar
9 4 12 ar
10 5 9 ar
11 5 13 ar
12 6 7 1
13 6 8 1
14 7 9 1
15 8 14 ar
16 9 15 ar
17 10 11 1
18 12 16 ar
19 13 17 ar
20 14 18 ar
21 15 19 ar
22 16 18 ar
23 17 19 ar
24 2 22 1
25 3 23 1
26 3 24 1
27 6 25 1
28 6 26 1
29 7 27 1
30 7 28 1
31 10 29 1
32 10 30 1
33 11 31 1
34 11 32 1
35 12 33 1
36 13 34 1
37 14 35 1
38 15 36 1
39 16 37 1
40 17 38 1
41 18 39 1
42 19 40 1
43 20 41 1
44 20 42 1
45 20 43 1
46 21 44 1
47 21 45 1
48 21 46 1
@<TRIPOS>MOLECULE
FDBD00334
49 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -6.8482 -0.1375 -1.2911 O.3 1 UNK -0.4948
2 O1 8.6267 -0.7398 -1.9630 O.co2 1 UNK -0.5452
3 O2 8.7198 -0.0507 0.2063 O.co2 1 UNK -0.5452
4 C -3.7119 -0.9382 0.4318 C.ar 1 UNK -0.0367
5 C1 -3.0583 0.2817 0.3202 C.ar 1 UNK -0.0187
6 C2 -4.9893 -1.0861 -0.1089 C.ar 1 UNK -0.0053
7 C3 -3.6584 1.3564 -0.3223 C.ar 1 UNK -0.0396
8 C4 -5.6012 -0.0127 -0.7562 C.ar 1 UNK 0.1235
9 C5 -4.9358 1.2086 -0.8630 C.ar 1 UNK -0.0162
10 C6 -3.0665 -2.0991 1.1246 C.3 1 UNK -0.0388
11 C7 -1.7094 0.4410 0.8898 C.2 1 UNK -0.0538
12 C8 -5.7114 -2.3914 -0.0003 C.3 1 UNK -0.0360
13 C9 -2.9790 2.6817 -0.4572 C.3 1 UNK -0.0390
14 C10 -0.5635 0.2147 0.2259 C.2 1 UNK -0.0583
15 C11 0.7735 0.3653 0.7970 C.2 1 UNK -0.0504
16 C12 -7.9510 0.1770 -0.4434 C.3 1 UNK 0.0788
17 C13 0.7485 0.7627 2.2495 C.3 1 UNK -0.0397
18 C14 1.8775 0.1181 0.0625 C.2 1 UNK -0.0588
19 C15 3.2583 0.2006 0.4986 C.2 1 UNK -0.0613
20 C16 4.2921 -0.0681 -0.3180 C.2 1 UNK -0.0588
21 C17 5.7185 -0.0198 0.0234 C.2 1 UNK -0.0488
22 C18 6.0790 0.3957 1.4268 C.3 1 UNK -0.0397
23 C19 6.6088 -0.3260 -0.9417 C.2 1 UNK -0.0364
24 C20 8.0811 -0.3339 -0.7914 C.2 1 UNK 0.0648
25 H -5.3885 2.0028 -1.3420 H 1 UNK 0.0657
26 H1 -2.0974 -1.8113 1.4752 H 1 UNK 0.0278
27 H2 -2.9700 -2.9149 0.4390 H 1 UNK 0.0278
28 H3 -3.6711 -2.4002 1.9545 H 1 UNK 0.0278
29 H4 -1.6392 0.7494 1.8721 H 1 UNK 0.0624
30 H5 -5.0984 -3.0957 0.5223 H 1 UNK 0.0279
31 H6 -5.9255 -2.7632 -0.9805 H 1 UNK 0.0279
32 H7 -6.6269 -2.2491 0.5350 H 1 UNK 0.0279
33 H8 -2.0146 2.6367 0.0041 H 1 UNK 0.0278
34 H9 -3.5687 3.4352 0.0218 H 1 UNK 0.0278
35 H10 -2.8676 2.9215 -1.4940 H 1 UNK 0.0278
36 H11 -0.6323 -0.0873 -0.7585 H 1 UNK 0.0620
37 H12 -8.8654 0.0385 -0.9816 H 1 UNK 0.0660
38 H13 -7.8760 1.1954 -0.1237 H 1 UNK 0.0660
39 H14 -7.9390 -0.4669 0.4111 H 1 UNK 0.0660
40 H15 -0.2652 0.8921 2.5665 H 1 UNK 0.0278
41 H16 1.2822 1.6813 2.3772 H 1 UNK 0.0278
42 H17 1.2108 -0.0030 2.8368 H 1 UNK 0.0278
43 H18 1.7224 -0.1608 -0.9189 H 1 UNK 0.0620
44 H19 3.4549 0.4762 1.4735 H 1 UNK 0.0618
45 H20 4.0579 -0.3365 -1.2866 H 1 UNK 0.0620
46 H21 5.1849 0.5796 1.9851 H 1 UNK 0.0278
47 H22 6.6690 1.2877 1.3942 H 1 UNK 0.0278
48 H23 6.6389 -0.3853 1.8973 H 1 UNK 0.0278
49 H24 6.2297 -0.5773 -1.8681 H 1 UNK 0.0638
@<TRIPOS>BOND
1 1 8 1
2 1 16 1
3 2 24 ar
4 3 24 ar
5 4 5 ar
6 4 6 ar
7 4 10 1
8 5 7 ar
9 5 11 1
10 6 8 ar
11 6 12 1
12 7 9 ar
13 7 13 1
14 8 9 ar
15 11 14 2
16 14 15 1
17 15 17 1
18 15 18 2
19 18 19 1
20 19 20 2
21 20 21 1
22 21 22 1
23 21 23 2
24 23 24 1
25 9 25 1
26 10 26 1
27 10 27 1
28 10 28 1
29 11 29 1
30 12 30 1
31 12 31 1
32 12 32 1
33 13 33 1
34 13 34 1
35 13 35 1
36 14 36 1
37 16 37 1
38 16 38 1
39 16 39 1
40 17 40 1
41 17 41 1
42 17 42 1
43 18 43 1
44 19 44 1
45 20 45 1
46 22 46 1
47 22 47 1
48 22 48 1
49 23 49 1
@<TRIPOS>MOLECULE
FDBD00335
94 99 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 5.6156 3.7926 -1.8590 O.3 1 UNK -0.4675
2 O1 7.4664 4.9440 -2.4512 O.2 1 UNK -0.2501
3 O2 7.8322 8.7087 0.0053 O.3 1 UNK -0.4647
4 O3 5.8338 7.7324 -0.2736 O.2 1 UNK -0.2453
5 O4 -0.4648 -2.2883 0.8045 O.3 1 UNK -0.4679
6 O5 0.5056 -4.2152 1.4851 O.2 1 UNK -0.2509
7 O6 7.3701 -5.8581 -2.5762 O.co2 1 UNK -0.5498
8 O7 7.1305 -7.9235 -1.7834 O.co2 1 UNK -0.5498
9 N 7.9813 1.7247 0.4230 N.2 1 UNK -0.2508
10 N1 5.7243 -0.3299 0.4379 N.4 1 UNK -0.3545
11 N2 9.9513 -0.5339 0.2407 N.pl3 1 UNK -0.3543
12 N3 7.7803 -2.5623 0.2627 N.2 1 UNK -0.2472
13 C 7.3039 3.9680 0.7417 C.3 1 UNK 0.0541
14 C1 6.7443 5.0719 -0.1821 C.3 1 UNK 0.1028
15 C2 8.7563 3.7564 0.4139 C.2 1 UNK -0.0091
16 C3 6.8102 2.5551 0.5744 C.2 1 UNK 0.0553
17 C4 7.1591 4.3846 2.2185 C.3 1 UNK -0.0489
18 C5 7.6341 6.2881 -0.0580 C.2 1 UNK 0.0515
19 C6 9.0933 2.3304 0.3703 C.2 1 UNK 0.0702
20 C7 9.5607 4.7923 0.1623 C.2 1 UNK -0.0551
21 C8 8.9548 6.1355 0.1094 C.2 1 UNK -0.0506
22 C9 6.6510 4.6011 -1.6082 C.2 1 UNK 0.3158
23 C10 5.5218 2.2069 0.5840 C.2 1 UNK -0.0159
24 C11 10.4533 1.7837 0.2613 C.2 1 UNK -0.0124
25 C12 4.9922 0.8022 0.4305 C.3 1 UNK 0.0446
26 C13 7.0415 7.6343 -0.1155 C.2 1 UNK 0.3357
27 C14 3.6474 0.4748 0.2655 C.3 1 UNK -0.0220
28 C15 10.7880 0.5233 0.2101 C.2 1 UNK 0.0452
29 C16 3.5823 -0.9134 0.1948 C.3 1 UNK -0.0186
30 C17 4.8888 -1.3816 0.3220 C.3 1 UNK 0.0452
31 C18 12.1003 0.0624 0.1150 C.3 1 UNK -0.0180
32 C19 2.3267 -1.7577 0.0133 C.3 1 UNK -0.0154
33 C20 2.4754 1.4469 0.1801 C.3 1 UNK -0.0374
34 C21 10.6851 -1.6638 0.1738 C.2 1 UNK 0.0492
35 C22 12.0362 -1.3287 0.0952 C.3 1 UNK 0.0027
36 C23 5.2835 -2.8383 0.3366 C.2 1 UNK -0.0124
37 C24 6.5393 -3.2887 0.3173 C.2 1 UNK 0.0700
38 C25 5.5834 3.3613 -3.2258 C.3 1 UNK 0.0817
39 C26 6.9882 -4.6856 0.3412 C.2 1 UNK -0.0167
40 C27 1.8578 -2.2690 1.3878 C.3 1 UNK 0.0490
41 C28 10.2288 -2.8886 0.1793 C.2 1 UNK -0.0121
42 C29 8.8171 -3.2911 0.2454 C.2 1 UNK 0.0697
43 C30 13.3584 0.9233 0.0468 C.3 1 UNK -0.0371
44 C31 8.3264 -4.6817 0.2986 C.2 1 UNK -0.0198
45 C32 6.1046 -5.8980 0.4003 C.3 1 UNK -0.0203
46 C33 7.1021 9.9414 -0.0704 C.3 1 UNK 0.0820
47 C34 13.1890 -2.3022 0.0059 C.2 1 UNK -0.0594
48 C35 9.1976 -5.9043 0.3023 C.3 1 UNK -0.0374
49 C36 0.5693 -3.0221 1.2310 C.2 1 UNK 0.3071
50 C37 5.6280 -6.2560 -1.0201 C.3 1 UNK -0.0091
51 C38 14.4521 -1.8762 -0.0698 C.2 1 UNK -0.0981
52 C39 6.7944 -6.7111 -1.8489 C.2 1 UNK 0.0421
53 C40 -1.6626 -3.0661 0.6759 C.3 1 UNK 0.0817
54 H 6.7045 -0.3802 0.5150 H 1 UNK 0.1659
55 H1 8.9697 -0.4886 0.3016 H 1 UNK 0.1659
56 H2 5.7481 5.3222 0.1177 H 1 UNK 0.0477
57 H3 7.5089 5.3883 2.3419 H 1 UNK 0.0242
58 H4 7.7379 3.7271 2.8330 H 1 UNK 0.0242
59 H5 6.1300 4.3277 2.5059 H 1 UNK 0.0242
60 H6 10.5724 4.6572 0.0100 H 1 UNK 0.0621
61 H7 9.5559 6.9692 0.2025 H 1 UNK 0.0623
62 H8 4.8292 2.9621 0.7068 H 1 UNK 0.0656
63 H9 11.2244 2.4683 0.2210 H 1 UNK 0.0659
64 H10 2.5439 -2.5900 -0.6231 H 1 UNK 0.0319
65 H11 1.5556 -1.1643 -0.4319 H 1 UNK 0.0319
66 H12 2.8372 2.4502 0.2661 H 1 UNK 0.0278
67 H13 1.7872 1.2466 0.9746 H 1 UNK 0.0278
68 H14 1.9795 1.3259 -0.7603 H 1 UNK 0.0278
69 H15 4.5255 -3.5382 0.3635 H 1 UNK 0.0659
70 H16 4.7410 2.7192 -3.3774 H 1 UNK 0.0661
71 H17 6.4832 2.8288 -3.4531 H 1 UNK 0.0661
72 H18 5.5019 4.2140 -3.8670 H 1 UNK 0.0661
73 H19 1.7070 -1.4379 2.0446 H 1 UNK 0.0381
74 H20 2.6020 -2.9190 1.7983 H 1 UNK 0.0381
75 H21 10.9277 -3.6465 0.1327 H 1 UNK 0.0660
76 H22 13.0854 1.9573 0.0827 H 1 UNK 0.0278
77 H23 13.8784 0.7232 -0.8667 H 1 UNK 0.0278
78 H24 13.9935 0.6931 0.8766 H 1 UNK 0.0278
79 H25 5.2567 -5.6915 1.0195 H 1 UNK 0.0317
80 H26 6.6538 -6.7199 0.8099 H 1 UNK 0.0317
81 H27 7.7791 10.7637 0.0315 H 1 UNK 0.0661
82 H28 6.3780 9.9760 0.7166 H 1 UNK 0.0661
83 H29 6.6047 10.0039 -1.0157 H 1 UNK 0.0661
84 H30 12.9960 -3.3160 0.0034 H 1 UNK 0.0618
85 H31 8.5837 -6.7796 0.3459 H 1 UNK 0.0278
86 H32 9.8439 -5.8791 1.1547 H 1 UNK 0.0278
87 H33 9.7862 -5.9256 -0.5910 H 1 UNK 0.0278
88 H34 5.1848 -5.3942 -1.4737 H 1 UNK 0.0328
89 H35 4.9069 -7.0444 -0.9623 H 1 UNK 0.0328
90 H36 14.6565 -0.8646 -0.0681 H 1 UNK 0.0535
91 H37 15.2240 -2.5585 -0.1300 H 1 UNK 0.0535
92 H38 -2.4596 -2.4396 0.3335 H 1 UNK 0.0661
93 H39 -1.9205 -3.4837 1.6267 H 1 UNK 0.0661
94 H40 -1.5015 -3.8553 -0.0285 H 1 UNK 0.0661
@<TRIPOS>BOND
1 22 1 1
2 1 38 1
3 22 2 2
4 26 3 1
5 3 46 1
6 26 4 2
7 49 5 1
8 5 53 1
9 49 6 2
10 52 7 ar
11 52 8 ar
12 16 9 1
13 19 9 2
14 10 25 1
15 30 10 1
16 11 28 1
17 34 11 1
18 37 12 1
19 42 12 2
20 13 14 1
21 13 15 1
22 16 13 1
23 13 17 1
24 14 18 1
25 14 22 1
26 19 15 1
27 15 20 2
28 23 16 2
29 18 21 2
30 18 26 1
31 24 19 1
32 20 21 1
33 25 23 1
34 28 24 2
35 27 25 1
36 29 27 1
37 27 33 1
38 31 28 1
39 30 29 1
40 29 32 1
41 36 30 1
42 35 31 1
43 31 43 1
44 32 40 1
45 34 35 1
46 41 34 2
47 35 47 1
48 37 36 2
49 39 37 1
50 39 44 2
51 45 39 1
52 40 49 1
53 42 41 1
54 44 42 1
55 44 48 1
56 50 45 1
57 47 51 2
58 50 52 1
59 10 54 1
60 11 55 1
61 14 56 1
62 17 57 1
63 17 58 1
64 17 59 1
65 20 60 1
66 21 61 1
67 23 62 1
68 24 63 1
69 32 64 1
70 32 65 1
71 33 66 1
72 33 67 1
73 33 68 1
74 36 69 1
75 38 70 1
76 38 71 1
77 38 72 1
78 40 73 1
79 40 74 1
80 41 75 1
81 43 76 1
82 43 77 1
83 43 78 1
84 45 79 1
85 45 80 1
86 46 81 1
87 46 82 1
88 46 83 1
89 47 84 1
90 48 85 1
91 48 86 1
92 48 87 1
93 50 88 1
94 50 89 1
95 51 90 1
96 51 91 1
97 53 92 1
98 53 93 1
99 53 94 1
@<TRIPOS>MOLECULE
FDBD00336
33 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.0038 -0.1941 0.4359 O.3 1 UNK -0.4951
2 O1 5.5327 0.2652 -0.8430 O.2 1 UNK -0.2977
3 C 1.3169 -0.4498 -0.4672 C.ar 1 UNK -0.0464
4 C1 2.7664 -0.2292 -0.7394 C.3 1 UNK -0.0210
5 C2 -0.9501 0.4211 -0.3230 C.ar 1 UNK -0.0174
6 C3 -1.4134 -0.8647 0.0443 C.ar 1 UNK -0.0144
7 C4 0.4181 0.6118 -0.5756 C.ar 1 UNK -0.0508
8 C5 3.5392 0.1729 0.5225 C.3 1 UNK 0.0095
9 C6 0.8612 -1.7143 -0.1060 C.ar 1 UNK -0.0580
10 C7 -0.4947 -1.9218 0.1483 C.ar 1 UNK -0.0537
11 C8 -1.8687 1.4783 -0.4274 C.ar 1 UNK -0.0506
12 C9 -2.7818 -1.0553 0.2967 C.ar 1 UNK -0.0122
13 C10 -3.6804 0.0066 0.1887 C.ar 1 UNK 0.1207
14 C11 -3.2248 1.2710 -0.1729 C.ar 1 UNK -0.0194
15 C12 5.0158 0.4146 0.2630 C.2 1 UNK 0.1306
16 C13 5.8345 0.8530 1.4495 C.3 1 UNK -0.0061
17 C14 -5.8670 0.9345 0.3058 C.3 1 UNK 0.0788
18 H 2.8656 0.5493 -1.4667 H 1 UNK 0.0317
19 H1 3.1772 -1.1506 -1.0959 H 1 UNK 0.0317
20 H2 0.7623 1.5469 -0.8442 H 1 UNK 0.0626
21 H3 3.4439 -0.6108 1.2448 H 1 UNK 0.0345
22 H4 3.1214 1.0932 0.8737 H 1 UNK 0.0345
23 H5 1.5268 -2.4989 -0.0262 H 1 UNK 0.0620
24 H6 -0.8261 -2.8619 0.4156 H 1 UNK 0.0624
25 H7 -1.5372 2.4182 -0.6951 H 1 UNK 0.0625
26 H8 -3.1262 -1.9905 0.5648 H 1 UNK 0.0660
27 H9 -3.8904 2.0556 -0.2528 H 1 UNK 0.0654
28 H10 6.8520 0.9917 1.1491 H 1 UNK 0.0306
29 H11 5.7867 0.1040 2.2121 H 1 UNK 0.0306
30 H12 5.4461 1.7746 1.8299 H 1 UNK 0.0306
31 H13 -6.8724 0.6418 0.5260 H 1 UNK 0.0660
32 H14 -5.8157 1.3092 -0.6951 H 1 UNK 0.0660
33 H15 -5.5602 1.6988 0.9889 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 13 1
2 1 17 1
3 2 15 2
4 3 4 1
5 3 7 ar
6 3 9 ar
7 4 8 1
8 5 6 ar
9 5 7 ar
10 5 11 ar
11 6 10 ar
12 6 12 ar
13 8 15 1
14 9 10 ar
15 11 14 ar
16 12 13 ar
17 13 14 ar
18 15 16 1
19 4 18 1
20 4 19 1
21 7 20 1
22 8 21 1
23 8 22 1
24 9 23 1
25 10 24 1
26 11 25 1
27 12 26 1
28 14 27 1
29 16 28 1
30 16 29 1
31 16 30 1
32 17 31 1
33 17 32 1
34 17 33 1
@<TRIPOS>MOLECULE
FDBD00337
47 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 15.3327 -9.9302 -1.0872 C.3 1 UNK 0.1332
2 H 15.4656 -9.5693 -2.0857 H 1 UNK 0.0681
3 O 14.2234 -10.0289 -0.2337 O.3 1 UNK -0.3566
4 C1 16.6104 -9.4358 -0.3712 C.3 1 UNK 0.0137
5 H1 16.7220 -8.3719 -0.3473 H 1 UNK 0.0880
6 C2 17.7877 -10.0743 -1.1424 C.3 1 UNK 0.0303
7 H2 17.4345 -10.3221 -2.1216 H 1 UNK 0.0357
8 H3 18.5944 -9.3722 -1.1771 H 1 UNK 0.0357
9 C3 18.2970 -11.3808 -0.4864 C.3 1 UNK 0.1135
10 H4 18.9606 -11.0790 0.2968 H 1 UNK 0.0738
11 O1 19.0148 -12.1871 -1.4321 O.3 1 UNK -0.4605
12 C4 20.1664 -11.6384 -1.8452 C.2 1 UNK 0.3171
13 C5 20.6290 -10.3321 -1.2500 C.3 1 UNK 0.1044
14 H5 19.8182 -9.8948 -0.7057 H 1 UNK 0.0485
15 C6 21.0561 -9.3511 -2.3601 C.3 1 UNK 0.0612
16 H6 21.9799 -9.6775 -2.7902 H 1 UNK 0.0568
17 H7 20.3023 -9.3202 -3.1189 H 1 UNK 0.0568
18 O2 21.2238 -8.0461 -1.8004 O.3 1 UNK -0.3939
19 H8 20.3858 -7.7512 -1.4108 H 1 UNK 0.2094
20 C7 21.7976 -10.5876 -0.3048 C.ar 1 UNK -0.0315
21 C8 23.0348 -10.9917 -0.8134 C.ar 1 UNK -0.0577
22 H9 23.1520 -11.1352 -1.8286 H 1 UNK 0.0621
23 C9 24.1132 -11.2019 0.0491 C.ar 1 UNK -0.0615
24 H10 25.0289 -11.4923 -0.3280 H 1 UNK 0.0618
25 C10 23.9477 -11.0175 1.4251 C.ar 1 UNK -0.0617
26 H11 24.7434 -11.1683 2.0648 H 1 UNK 0.0618
27 C11 22.7061 -10.6293 1.9351 C.ar 1 UNK -0.0615
28 H12 22.5840 -10.5024 2.9520 H 1 UNK 0.0618
29 C12 21.6296 -10.4126 1.0712 C.ar 1 UNK -0.0577
30 H13 20.7133 -10.1242 1.4482 H 1 UNK 0.0621
31 O3 20.8335 -12.1971 -2.7001 O.2 1 UNK -0.2501
32 C13 17.1676 -12.2102 0.1667 C.3 1 UNK 0.0303
33 H14 17.6042 -12.7852 0.9564 H 1 UNK 0.0357
34 H15 16.7261 -12.8357 -0.5808 H 1 UNK 0.0357
35 C14 16.0605 -11.3257 0.7893 C.3 1 UNK 0.0137
36 H16 15.7469 -11.7455 1.7222 H 1 UNK 0.0880
37 N 16.5392 -9.9436 1.0168 N.4 1 UNK 0.2473
38 C15 15.5921 -9.1609 1.8345 C.3 1 UNK -0.0408
39 H17 15.5188 -9.5956 2.8094 H 1 UNK 0.0778
40 H18 15.9418 -8.1532 1.9187 H 1 UNK 0.0778
41 H19 14.6291 -9.1664 1.3681 H 1 UNK 0.0778
42 C16 17.8128 -9.8598 1.7574 C.3 1 UNK -0.0408
43 H20 18.1086 -8.8351 1.8435 H 1 UNK 0.0778
44 H21 17.6855 -10.2776 2.7342 H 1 UNK 0.0778
45 H22 18.5678 -10.4060 1.2315 H 1 UNK 0.0778
46 C17 14.9411 -11.2348 -0.2731 C.3 1 UNK 0.1332
47 H23 14.6515 -12.2570 -0.4005 H 1 UNK 0.0681
@<TRIPOS>BOND
1 1 46 1
2 1 4 1
3 1 3 1
4 46 3 1
5 46 35 1
6 4 37 1
7 4 6 1
8 35 37 1
9 35 32 1
10 37 42 1
11 37 38 1
12 6 9 1
13 32 9 1
14 9 11 1
15 11 12 1
16 12 31 2
17 12 13 1
18 13 20 1
19 13 15 1
20 20 29 ar
21 20 21 ar
22 15 18 1
23 29 27 ar
24 27 25 ar
25 25 23 ar
26 23 21 ar
27 1 2 1
28 46 47 1
29 4 5 1
30 35 36 1
31 6 8 1
32 6 7 1
33 32 34 1
34 32 33 1
35 42 45 1
36 42 44 1
37 42 43 1
38 38 41 1
39 38 40 1
40 38 39 1
41 9 10 1
42 13 14 1
43 15 17 1
44 15 16 1
45 18 19 1
46 29 30 1
47 27 28 1
48 25 26 1
49 23 24 1
50 21 22 1
@<TRIPOS>MOLECULE
FDBD00338
48 47 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S -0.5811 -0.1379 0.1217 S.3 1 UNK -0.0009
2 O 0.7813 0.6830 -0.2822 O.3 1 UNK -0.2547
3 O1 -0.6271 -1.4100 -0.5989 O.3 1 UNK -0.2682
4 O2 -1.7395 0.6560 -0.2389 O.2 1 UNK -0.3452
5 O3 -0.6009 -0.3879 1.5503 O.2 1 UNK -0.3452
6 C 9.4753 -0.1588 0.1103 C.3 1 UNK -0.0531
7 C1 10.7421 0.6369 -0.2534 C.3 1 UNK -0.0531
8 C2 8.2297 0.6523 -0.2904 C.3 1 UNK -0.0531
9 C3 11.9877 -0.1713 0.1532 C.3 1 UNK -0.0531
10 C4 6.9628 -0.1401 0.0802 C.3 1 UNK -0.0531
11 C5 13.2544 0.6266 -0.2058 C.3 1 UNK -0.0531
12 C6 5.7172 0.6745 -0.3132 C.3 1 UNK -0.0530
13 C7 14.4999 -0.1801 0.2041 C.3 1 UNK -0.0531
14 C8 4.4503 -0.1144 0.0646 C.3 1 UNK -0.0509
15 C9 15.7667 0.6190 -0.1523 C.3 1 UNK -0.0533
16 C10 3.2047 0.7036 -0.3217 C.3 1 UNK -0.0273
17 C11 17.0125 -0.1871 0.2585 C.3 1 UNK -0.0559
18 C12 1.9387 -0.0831 0.0626 C.3 1 UNK 0.0748
19 C13 18.2801 0.6115 -0.0971 C.3 1 UNK -0.0653
20 H 9.4586 -0.3412 1.1645 H 1 UNK 0.0265
21 H1 9.4773 -1.0925 -0.4123 H 1 UNK 0.0265
22 H2 10.7379 1.5720 0.2666 H 1 UNK 0.0265
23 H3 10.7610 0.8164 -1.3081 H 1 UNK 0.0265
24 H4 8.2437 0.8302 -1.3454 H 1 UNK 0.0265
25 H5 8.2305 1.5882 0.2282 H 1 UNK 0.0265
26 H6 11.9938 -1.1049 -0.3695 H 1 UNK 0.0265
27 H7 11.9670 -0.3538 1.2073 H 1 UNK 0.0265
28 H8 6.9516 -0.3228 1.1344 H 1 UNK 0.0265
29 H9 6.9593 -1.0736 -0.4427 H 1 UNK 0.0265
30 H10 13.2471 1.5613 0.3149 H 1 UNK 0.0265
31 H11 13.2764 0.8070 -1.2602 H 1 UNK 0.0265
32 H12 5.7256 0.8525 -1.3683 H 1 UNK 0.0265
33 H13 5.7236 1.6104 0.2055 H 1 UNK 0.0265
34 H14 14.5082 -1.1140 -0.3181 H 1 UNK 0.0265
35 H15 14.4769 -0.3622 1.2582 H 1 UNK 0.0265
36 H16 4.4446 -0.2971 1.1189 H 1 UNK 0.0266
37 H17 4.4412 -1.0479 -0.4582 H 1 UNK 0.0266
38 H18 15.7580 1.5532 0.3694 H 1 UNK 0.0265
39 H19 15.7900 0.8003 -1.2066 H 1 UNK 0.0265
40 H20 3.2077 0.8823 -1.3767 H 1 UNK 0.0288
41 H21 3.2159 1.6394 0.1971 H 1 UNK 0.0288
42 H22 17.0212 -1.1211 -0.2634 H 1 UNK 0.0263
43 H23 16.9888 -0.3682 1.3128 H 1 UNK 0.0263
44 H24 1.9219 -1.0131 -0.4662 H 1 UNK 0.0583
45 H25 1.9414 -0.2729 1.1156 H 1 UNK 0.0583
46 H26 18.3036 0.7924 -1.1514 H 1 UNK 0.0230
47 H27 19.1461 0.0515 0.1881 H 1 UNK 0.0230
48 H28 18.2714 1.5455 0.4250 H 1 UNK 0.0230
@<TRIPOS>BOND
1 2 1 1
2 1 3 1
3 1 4 2
4 1 5 2
5 18 2 1
6 6 7 1
7 8 6 1
8 7 9 1
9 10 8 1
10 9 11 1
11 12 10 1
12 11 13 1
13 14 12 1
14 13 15 1
15 16 14 1
16 15 17 1
17 16 18 1
18 17 19 1
19 6 20 1
20 6 21 1
21 7 22 1
22 7 23 1
23 8 24 1
24 8 25 1
25 9 26 1
26 9 27 1
27 10 28 1
28 10 29 1
29 11 30 1
30 11 31 1
31 12 32 1
32 12 33 1
33 13 34 1
34 13 35 1
35 14 36 1
36 14 37 1
37 15 38 1
38 15 39 1
39 16 40 1
40 16 41 1
41 17 42 1
42 17 43 1
43 18 44 1
44 18 45 1
45 19 46 1
46 19 47 1
47 19 48 1
@<TRIPOS>MOLECULE
FDBD00339
42 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.5944 1.6943 0.6581 O.co2 1 UNK -0.5493
2 O1 -3.0057 1.7621 -0.9844 O.co2 1 UNK -0.5493
3 O2 1.8162 -2.3545 0.6129 O.2 1 UNK -0.2911
4 N -0.9658 -0.7134 0.2798 N.4 1 UNK 0.2453
5 C -3.2588 -0.2292 0.3050 C.3 1 UNK 0.0462
6 C1 -2.7181 -0.3010 1.7575 C.3 1 UNK 0.0006
7 C2 -1.1799 -0.2786 1.6455 C.3 1 UNK -0.0301
8 C3 -2.0966 -0.6898 -0.4819 C.3 1 UNK -0.0117
9 C4 0.1018 -1.1450 -0.4209 C.3 1 UNK 0.0392
10 C5 -1.7643 -1.1233 -1.7385 C.3 1 UNK -0.0035
11 C6 -0.3638 -1.4107 -1.6995 C.3 1 UNK 0.0025
12 C7 -3.5900 1.1738 -0.0871 C.2 1 UNK 0.0503
13 C8 1.4276 -1.2829 0.0913 C.2 1 UNK 0.1835
14 C9 2.4503 -0.1751 0.0484 C.3 1 UNK 0.0231
15 C10 2.0821 1.0190 -0.5097 C.3 1 UNK -0.0433
16 C11 3.6908 -0.4242 0.5705 C.3 1 UNK -0.0433
17 C12 3.0277 2.0436 -0.5492 C.3 1 UNK -0.0524
18 C13 4.6363 0.6006 0.5310 C.3 1 UNK -0.0524
19 C14 4.3046 1.8344 -0.0288 C.3 1 UNK -0.0530
20 H -0.1440 -0.7008 0.8839 H 1 UNK 0.2044
21 H1 -4.1541 -0.7986 0.1668 H 1 UNK 0.0418
22 H2 -3.0425 -1.2046 2.2298 H 1 UNK 0.0325
23 H3 -3.0780 0.5152 2.3484 H 1 UNK 0.0325
24 H4 -0.7937 0.7066 1.8040 H 1 UNK 0.0815
25 H5 -0.6874 -0.8896 2.3729 H 1 UNK 0.0815
26 H6 -3.0077 -0.6199 -1.0387 H 1 UNK 0.0858
27 H7 1.1344 -1.3106 -0.1945 H 1 UNK 0.0933
28 H8 -1.9672 -0.3602 -2.4606 H 1 UNK 0.0322
29 H9 -2.3333 -1.9850 -2.0188 H 1 UNK 0.0322
30 H10 -0.1995 -2.4410 -1.9371 H 1 UNK 0.0326
31 H11 0.1557 -0.8059 -2.4131 H 1 UNK 0.0326
32 H12 3.1780 0.6085 0.0113 H 1 UNK 0.0379
33 H13 1.2418 1.3830 0.0437 H 1 UNK 0.0272
34 H14 1.8968 0.7872 -1.5377 H 1 UNK 0.0272
35 H15 4.1001 -1.2554 0.0353 H 1 UNK 0.0272
36 H16 3.5142 -0.5845 1.6136 H 1 UNK 0.0272
37 H17 2.6087 2.8714 -0.0162 H 1 UNK 0.0265
38 H18 3.2069 2.1727 -1.5962 H 1 UNK 0.0265
39 H19 5.4741 0.2268 -0.0197 H 1 UNK 0.0265
40 H20 4.7906 0.8328 1.5640 H 1 UNK 0.0265
41 H21 4.4511 2.5694 0.7349 H 1 UNK 0.0265
42 H22 4.9341 1.8898 -0.8923 H 1 UNK 0.0265
@<TRIPOS>BOND
1 1 12 ar
2 2 12 ar
3 3 13 2
4 4 7 1
5 4 8 1
6 4 9 1
7 5 6 1
8 5 8 1
9 5 12 1
10 6 7 1
11 8 10 1
12 9 11 1
13 9 13 1
14 10 11 1
15 13 14 1
16 14 15 1
17 14 16 1
18 15 17 1
19 16 18 1
20 17 19 1
21 18 19 1
22 4 20 1
23 5 21 1
24 6 22 1
25 6 23 1
26 7 24 1
27 7 25 1
28 8 26 1
29 9 27 1
30 10 28 1
31 10 29 1
32 11 30 1
33 11 31 1
34 14 32 1
35 15 33 1
36 15 34 1
37 16 35 1
38 16 36 1
39 17 37 1
40 17 38 1
41 18 39 1
42 18 40 1
43 19 41 1
44 19 42 1
@<TRIPOS>MOLECULE
FDBD00340
41 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -2.1154 2.6499 -0.4619 F 1 UNK -0.2019
2 O 2.9252 2.2611 -0.3533 O.2 1 UNK -0.2861
3 O1 5.2271 1.3101 0.4885 O.co2 1 UNK -0.5443
4 O2 5.6093 -0.8127 -0.2713 O.co2 1 UNK -0.5443
5 N -3.0150 0.1116 0.0010 N.3 1 UNK -0.3041
6 N1 -5.7757 -0.5684 0.2563 N.4 1 UNK 0.2292
7 N2 1.4852 -1.4794 0.3311 N.4 1 UNK -0.1817
8 N3 -0.7903 -0.6745 0.1646 N.4 1 UNK -0.2873
9 C -3.4879 -1.2155 -0.4156 C.3 1 UNK 0.0537
10 C1 -3.8552 0.8073 0.9820 C.3 1 UNK 0.0537
11 C2 -4.9642 -1.1588 -0.8070 C.3 1 UNK -0.0175
12 C3 -5.3188 0.7905 0.5417 C.3 1 UNK -0.0175
13 C4 -1.6383 0.3609 -0.0341 C.3 1 UNK 0.1399
14 C5 0.5479 -0.4328 0.1300 C.3 1 UNK 0.2954
15 C6 1.0289 0.8663 -0.1075 C.3 1 UNK 0.1154
16 C7 -1.2340 1.6599 -0.2722 C.3 1 UNK 0.1623
17 C8 0.1283 1.9148 -0.3090 C.3 1 UNK -0.0043
18 C9 0.9319 -2.8059 0.5722 C.3 1 UNK 0.1498
19 C10 2.4891 1.1357 -0.1465 C.2 1 UNK 0.2085
20 C11 2.8389 -1.2162 0.2920 C.3 1 UNK 0.1856
21 C12 3.3955 -0.0191 0.0741 C.3 1 UNK 0.1081
22 C13 0.7323 -3.5675 -0.7219 C.3 1 UNK -0.0049
23 C14 4.8551 0.0828 0.0667 C.2 1 UNK 0.0811
24 H -5.6920 -1.1364 1.0994 H 1 UNK 0.2015
25 H1 -6.7494 -0.5365 -0.0457 H 1 UNK 0.2015
26 H2 -1.1339 -1.5821 0.3304 H 1 UNK 0.1728
27 H3 -3.3645 -1.9036 0.3944 H 1 UNK 0.0517
28 H4 -2.9174 -1.5363 -1.2621 H 1 UNK 0.0517
29 H5 -3.5260 1.8215 1.0711 H 1 UNK 0.0517
30 H6 -3.7719 0.3080 1.9247 H 1 UNK 0.0517
31 H7 -5.0671 -0.5673 -1.6927 H 1 UNK 0.0829
32 H8 -5.3064 -2.1584 -0.9762 H 1 UNK 0.0829
33 H9 -5.9219 1.2034 1.3231 H 1 UNK 0.0829
34 H10 -5.4072 1.3699 -0.3535 H 1 UNK 0.0829
35 H11 0.4741 2.8713 -0.4838 H 1 UNK 0.0657
36 H12 -0.0123 -2.7045 1.0652 H 1 UNK 0.1028
37 H13 1.6222 -3.3523 1.1803 H 1 UNK 0.1028
38 H14 3.4780 -2.0121 0.4441 H 1 UNK 0.1385
39 H15 0.0438 -3.0366 -1.3456 H 1 UNK 0.0291
40 H16 0.3417 -4.5402 -0.5067 H 1 UNK 0.0291
41 H17 1.6704 -3.6637 -1.2275 H 1 UNK 0.0291
@<TRIPOS>BOND
1 1 16 1
2 2 19 2
3 3 23 ar
4 4 23 ar
5 5 9 1
6 5 10 1
7 5 13 1
8 6 11 1
9 6 12 1
10 7 14 1
11 7 18 1
12 7 20 1
13 8 13 1
14 8 14 1
15 9 11 1
16 10 12 1
17 13 16 1
18 14 15 1
19 15 17 1
20 15 19 1
21 16 17 1
22 18 22 1
23 19 21 1
24 20 21 1
25 21 23 1
26 6 24 1
27 6 25 1
28 8 26 1
29 9 27 1
30 9 28 1
31 10 29 1
32 10 30 1
33 11 31 1
34 11 32 1
35 12 33 1
36 12 34 1
37 17 35 1
38 18 36 1
39 18 37 1
40 20 38 1
41 22 39 1
42 22 40 1
43 22 41 1
@<TRIPOS>MOLECULE
FDBD00341
49 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.4877 -1.0294 2.6459 O.3 1 UNK -0.3815
2 O1 -3.6521 2.6471 0.2905 O.3 1 UNK -0.4951
3 N 1.5648 0.1243 -0.7436 N.4 1 UNK 0.2399
4 N1 -2.6109 -2.6686 -0.8151 N.ar 1 UNK -0.2550
5 C 3.4829 1.3043 0.5548 C.3 1 UNK -0.0200
6 C1 1.6685 -0.4430 0.6270 C.3 1 UNK 0.0102
7 C2 2.7674 0.2701 1.4451 C.3 1 UNK -0.0032
8 C3 4.0195 0.6337 -0.7324 C.3 1 UNK 0.0203
9 C4 2.4069 2.3155 0.1181 C.3 1 UNK -0.0088
10 C5 2.8601 -0.1147 -1.4295 C.3 1 UNK -0.0249
11 C6 1.3272 1.5844 -0.6949 C.3 1 UNK -0.0312
12 C7 0.3242 -0.4413 1.3593 C.3 1 UNK 0.1232
13 C8 5.1849 -0.2706 -0.4638 C.2 1 UNK -0.0828
14 C9 -0.7329 -1.1951 0.5925 C.ar 1 UNK -0.0031
15 C10 6.4055 -0.0921 -0.9801 C.2 1 UNK -0.1022
16 C11 -1.9176 -0.5854 0.1786 C.ar 1 UNK 0.0097
17 C12 -0.4803 -2.5246 0.3113 C.ar 1 UNK -0.0372
18 C13 -2.8455 -1.3726 -0.5352 C.ar 1 UNK 0.0715
19 C14 -2.1951 0.7646 0.4527 C.ar 1 UNK -0.0104
20 C15 -1.4474 -3.2139 -0.3918 C.ar 1 UNK 0.0286
21 C16 -4.0300 -0.7717 -0.9525 C.ar 1 UNK -0.0323
22 C17 -3.3876 1.3399 0.0234 C.ar 1 UNK 0.1208
23 C18 -4.3060 0.5704 -0.6799 C.ar 1 UNK -0.0179
24 C19 -4.8942 3.1686 -0.1807 C.3 1 UNK 0.0788
25 H 1.1677 -0.5444 3.1391 H 1 UNK 0.2105
26 H1 0.7872 -0.3176 -1.2340 H 1 UNK 0.2037
27 H2 4.2953 1.7500 1.0898 H 1 UNK 0.0312
28 H3 1.9556 -1.4684 0.5221 H 1 UNK 0.0880
29 H4 2.3229 0.7670 2.2820 H 1 UNK 0.0324
30 H5 3.4767 -0.4513 1.7934 H 1 UNK 0.0324
31 H6 4.3917 1.3956 -1.3850 H 1 UNK 0.0398
32 H7 2.8552 3.0769 -0.4854 H 1 UNK 0.0320
33 H8 1.9638 2.7648 0.9822 H 1 UNK 0.0320
34 H9 2.7854 0.2258 -2.4411 H 1 UNK 0.0820
35 H10 3.0693 -1.1635 -1.3939 H 1 UNK 0.0820
36 H11 0.3737 1.7646 -0.2439 H 1 UNK 0.0814
37 H12 1.3577 1.9582 -1.6970 H 1 UNK 0.0814
38 H13 -0.0001 0.5741 1.4520 H 1 UNK 0.0701
39 H14 5.0359 -1.0808 0.1579 H 1 UNK 0.0571
40 H15 6.5892 0.7079 -1.6056 H 1 UNK 0.0532
41 H16 7.1637 -0.7543 -0.7530 H 1 UNK 0.0532
42 H17 0.3938 -2.9821 0.6140 H 1 UNK 0.0636
43 H18 -1.5105 1.3330 0.9755 H 1 UNK 0.0661
44 H19 -1.2720 -4.2076 -0.6082 H 1 UNK 0.0830
45 H20 -4.7211 -1.3314 -1.4760 H 1 UNK 0.0640
46 H21 -5.1923 0.9903 -1.0010 H 1 UNK 0.0655
47 H22 -4.9756 4.1994 0.0945 H 1 UNK 0.0660
48 H23 -5.7009 2.6180 0.2562 H 1 UNK 0.0660
49 H24 -4.9373 3.0794 -1.2461 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 12 1
2 2 22 1
3 2 24 1
4 3 6 1
5 3 10 1
6 3 11 1
7 4 18 ar
8 4 20 ar
9 5 7 1
10 5 8 1
11 5 9 1
12 6 7 1
13 6 12 1
14 8 10 1
15 8 13 1
16 9 11 1
17 12 14 1
18 13 15 2
19 14 16 ar
20 14 17 ar
21 16 18 ar
22 16 19 ar
23 17 20 ar
24 18 21 ar
25 19 22 ar
26 21 23 ar
27 22 23 ar
28 1 25 1
29 3 26 1
30 5 27 1
31 6 28 1
32 7 29 1
33 7 30 1
34 8 31 1
35 9 32 1
36 9 33 1
37 10 34 1
38 10 35 1
39 11 36 1
40 11 37 1
41 12 38 1
42 13 39 1
43 15 40 1
44 15 41 1
45 17 42 1
46 19 43 1
47 20 44 1
48 21 45 1
49 23 46 1
50 24 47 1
51 24 48 1
52 24 49 1
@<TRIPOS>MOLECULE
FDBD00342
32 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.5574 1.5731 0.2630 S.O2 1 UNK 0.0758
2 S1 -3.5817 -2.4609 0.0901 S.2 1 UNK -0.0914
3 O -3.4452 2.3934 -0.5361 O.2 1 UNK -0.1497
4 O1 -2.3057 1.8494 1.6627 O.2 1 UNK -0.1497
5 O2 -0.6717 -2.3828 -0.3760 O.2 1 UNK -0.2846
6 O3 1.3339 -0.1661 -2.0367 O.3 1 UNK -0.8163
7 N -1.0789 1.3384 -0.5664 N.pl3 1 UNK -0.2021
8 N1 1.7556 -0.0170 0.2753 N.pl3 1 UNK -0.3161
9 N2 3.7498 -0.0127 1.5726 N.ar 1 UNK -0.2402
10 C -3.3260 0.0513 0.2870 C.ar 1 UNK 0.1266
11 C1 -0.4627 0.0224 -0.5566 C.2 1 UNK 0.0995
12 C2 -2.5769 -1.0627 -0.0037 C.ar 1 UNK 0.0873
13 C3 -1.1849 -1.0998 -0.3270 C.2 1 UNK 0.2171
14 C4 -4.6832 -0.1946 0.5939 C.ar 1 UNK -0.0273
15 C5 -0.2682 2.5569 -0.8077 C.3 1 UNK 0.0237
16 C6 0.9751 -0.0649 -0.8683 C.2 1 UNK -0.0528
17 C7 -4.9605 -1.5402 0.5199 C.ar 1 UNK -0.0217
18 C8 3.1685 -0.0751 0.3537 C.ar 1 UNK 0.1217
19 C9 3.8700 -0.1934 -0.8352 C.ar 1 UNK -0.0216
20 C10 5.2577 -0.2518 -0.7689 C.ar 1 UNK -0.0571
21 C11 5.1002 -0.0722 1.5975 C.ar 1 UNK 0.0297
22 C12 5.8922 -0.1907 0.4669 C.ar 1 UNK -0.0435
23 H 1.2738 0.0669 1.1297 H 1 UNK 0.1520
24 H1 -5.3713 0.5343 0.8396 H 1 UNK 0.0643
25 H2 -0.9015 3.4188 -0.7755 H 1 UNK 0.0446
26 H3 0.1965 2.4915 -1.7693 H 1 UNK 0.0446
27 H4 0.4852 2.6394 -0.0524 H 1 UNK 0.0446
28 H5 -5.8911 -1.9474 0.7022 H 1 UNK 0.0694
29 H6 3.3781 -0.2368 -1.7414 H 1 UNK 0.0652
30 H7 5.8144 -0.3401 -1.6333 H 1 UNK 0.0619
31 H8 5.5700 -0.0265 2.5152 H 1 UNK 0.0830
32 H9 6.9208 -0.2323 0.5396 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 7 1
4 1 10 1
5 2 12 ar
6 2 17 ar
7 5 13 2
8 6 16 0
9 7 11 1
10 7 15 1
11 8 16 1
12 8 18 1
13 9 18 ar
14 9 21 ar
15 10 12 ar
16 10 14 ar
17 11 13 0
18 11 16 2
19 12 13 1
20 14 17 ar
21 18 19 ar
22 19 20 ar
23 20 22 ar
24 21 22 ar
25 8 23 1
26 14 24 1
27 15 25 1
28 15 26 1
29 15 27 1
30 17 28 1
31 19 29 1
32 20 30 1
33 21 31 1
34 22 32 1
@<TRIPOS>MOLECULE
FDBD00343
53 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.5787 -1.9919 0.4990 O.3 1 UNK -0.4855
2 O1 -0.3951 2.6957 -0.8292 O.3 1 UNK -0.5063
3 C -2.7626 -0.9279 0.1684 C.3 1 UNK 0.0091
4 C1 -2.1208 0.3156 -0.4942 C.3 1 UNK 0.0158
5 C2 -1.8900 -2.1827 -0.0737 C.3 1 UNK 0.1087
6 C3 -4.2255 -1.0355 -0.2831 C.3 1 UNK -0.0421
7 C4 -0.6628 0.3922 -0.0810 C.ar 1 UNK 0.0428
8 C5 -5.0238 0.1842 0.1928 C.3 1 UNK -0.0316
9 C6 -2.9653 1.5429 -0.2199 C.2 1 UNK -0.0770
10 C7 -4.2731 1.4881 0.0931 C.2 1 UNK -0.0759
11 C8 0.0013 -0.7572 0.3763 C.ar 1 UNK 0.1288
12 C9 -2.4784 -3.4921 0.4747 C.3 1 UNK -0.0249
13 C10 -1.6307 -2.3886 -1.5769 C.3 1 UNK -0.0249
14 C11 0.0890 1.5706 -0.2281 C.ar 1 UNK 0.1243
15 C12 1.3498 -0.7035 0.7501 C.ar 1 UNK -0.0162
16 C13 -5.0789 2.7258 0.3636 C.3 1 UNK -0.0438
17 C14 2.0651 0.4844 0.6346 C.ar 1 UNK -0.0404
18 C15 1.4370 1.6193 0.1358 C.ar 1 UNK -0.0165
19 C16 3.5035 0.5330 1.0232 C.3 1 UNK -0.0275
20 C17 4.4822 0.1832 -0.1131 C.3 1 UNK -0.0491
21 C18 5.9447 0.1800 0.3428 C.3 1 UNK -0.0530
22 C19 6.8816 -0.1965 -0.8055 C.3 1 UNK -0.0559
23 C20 8.3316 -0.2391 -0.3500 C.3 1 UNK -0.0653
24 H -1.2913 2.7335 -1.1000 H 1 UNK 0.2921
25 H1 -2.7932 -0.8335 1.2338 H 1 UNK 0.0348
26 H2 -2.1073 0.2459 -1.5618 H 1 UNK 0.0398
27 H3 -4.6576 -1.9227 0.1304 H 1 UNK 0.0272
28 H4 -4.2565 -1.0747 -1.3519 H 1 UNK 0.0272
29 H5 -5.2949 0.0299 1.2163 H 1 UNK 0.0310
30 H6 -5.8738 0.2674 -0.4517 H 1 UNK 0.0310
31 H7 -2.5143 2.4694 -0.2760 H 1 UNK 0.0578
32 H8 -2.6720 -3.3852 1.5216 H 1 UNK 0.0268
33 H9 -1.7809 -4.2887 0.3205 H 1 UNK 0.0268
34 H10 -3.3920 -3.7141 -0.0361 H 1 UNK 0.0268
35 H11 -1.2191 -1.4932 -1.9938 H 1 UNK 0.0268
36 H12 -2.5519 -2.6205 -2.0693 H 1 UNK 0.0268
37 H13 -0.9408 -3.1952 -1.7126 H 1 UNK 0.0268
38 H14 1.8157 -1.5497 1.1133 H 1 UNK 0.0657
39 H15 -6.0879 2.4518 0.5909 H 1 UNK 0.0274
40 H16 -5.0665 3.3556 -0.5014 H 1 UNK 0.0274
41 H17 -4.6565 3.2520 1.1940 H 1 UNK 0.0274
42 H18 1.9669 2.4990 0.0341 H 1 UNK 0.0657
43 H19 3.6576 -0.1609 1.8229 H 1 UNK 0.0313
44 H20 3.7099 1.5449 1.3030 H 1 UNK 0.0313
45 H21 4.3696 0.9045 -0.8954 H 1 UNK 0.0268
46 H22 4.2470 -0.8055 -0.4478 H 1 UNK 0.0268
47 H23 6.0616 -0.5293 1.1353 H 1 UNK 0.0265
48 H24 6.1973 1.1646 0.6770 H 1 UNK 0.0265
49 H25 6.7835 0.5285 -1.5863 H 1 UNK 0.0263
50 H26 6.6104 -1.1710 -1.1545 H 1 UNK 0.0263
51 H27 8.6230 0.7279 0.0035 H 1 UNK 0.0230
52 H28 8.9556 -0.5212 -1.1722 H 1 UNK 0.0230
53 H29 8.4367 -0.9539 0.4392 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 5 1
2 1 11 1
3 2 14 1
4 3 4 1
5 3 5 1
6 3 6 1
7 4 7 1
8 4 9 1
9 5 12 1
10 5 13 1
11 6 8 1
12 7 11 ar
13 7 14 ar
14 8 10 1
15 9 10 2
16 10 16 1
17 11 15 ar
18 14 18 ar
19 15 17 ar
20 17 18 ar
21 17 19 1
22 19 20 1
23 20 21 1
24 21 22 1
25 22 23 1
26 2 24 1
27 3 25 1
28 4 26 1
29 6 27 1
30 6 28 1
31 8 29 1
32 8 30 1
33 9 31 1
34 12 32 1
35 12 33 1
36 12 34 1
37 13 35 1
38 13 36 1
39 13 37 1
40 15 38 1
41 16 39 1
42 16 40 1
43 16 41 1
44 18 42 1
45 19 43 1
46 19 44 1
47 20 45 1
48 20 46 1
49 21 47 1
50 21 48 1
51 22 49 1
52 22 50 1
53 23 51 1
54 23 52 1
55 23 53 1
@<TRIPOS>MOLECULE
FDBD00344
76 80 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -10.0105 0.9276 1.3499 Cl 1 UNK -0.0835
2 S 2.3846 2.2472 -0.8625 S.3 1 UNK -0.1521
3 O 6.0813 3.9763 -2.2895 O.co2 1 UNK -0.5498
4 O1 6.0171 4.4947 -0.0743 O.co2 1 UNK -0.5498
5 O2 4.1012 -3.0962 1.9972 O.3 1 UNK -0.3845
6 N -5.1059 0.2032 0.2693 N.ar 1 UNK -0.2472
7 C 3.1426 4.7991 -0.3249 C.3 1 UNK -0.0151
8 C1 3.0018 5.9912 0.5756 C.3 1 UNK -0.0458
9 C2 1.8864 5.6191 -0.3567 C.3 1 UNK -0.0458
10 C3 3.0758 3.4440 0.2953 C.3 1 UNK 0.0002
11 C4 4.0731 4.9052 -1.4818 C.3 1 UNK -0.0068
12 C5 5.4776 4.4508 -1.1698 C.2 1 UNK 0.0423
13 C6 2.4715 0.7704 0.2442 C.3 1 UNK 0.0305
14 C7 2.6365 -0.4976 -0.6418 C.3 1 UNK -0.0331
15 C8 1.3284 0.7653 1.2021 C.ar 1 UNK -0.0339
16 C9 2.9835 -1.7729 0.1488 C.3 1 UNK -0.0260
17 C10 0.0240 0.6172 0.7306 C.ar 1 UNK -0.0504
18 C11 1.5637 0.9089 2.5695 C.ar 1 UNK -0.0575
19 C12 3.2839 -2.9910 -0.6862 C.ar 1 UNK -0.0414
20 C13 3.6119 -4.2078 -0.0884 C.ar 1 UNK -0.0135
21 C14 -1.0451 0.6129 1.6266 C.ar 1 UNK -0.0247
22 C15 0.4947 0.9044 3.4654 C.ar 1 UNK -0.0609
23 C16 3.6762 -4.3411 1.3978 C.3 1 UNK 0.0856
24 C17 3.2303 -2.8890 -2.0764 C.ar 1 UNK -0.0582
25 C18 -0.8097 0.7564 2.9939 C.ar 1 UNK -0.0546
26 C19 3.8866 -5.3224 -0.8807 C.ar 1 UNK -0.0556
27 C20 3.5048 -4.0037 -2.8687 C.ar 1 UNK -0.0615
28 C21 -2.4235 0.4572 1.1293 C.2 1 UNK -0.0526
29 C22 4.6877 -5.3953 1.9132 C.3 1 UNK -0.0321
30 C23 2.2812 -4.6616 1.9780 C.3 1 UNK -0.0321
31 C24 3.8329 -5.2204 -2.2707 C.ar 1 UNK -0.0614
32 C25 -2.7655 -0.0611 -0.0740 C.2 1 UNK -0.0357
33 C26 -4.1269 -0.2322 -0.5565 C.ar 1 UNK 0.0646
34 C27 -4.3541 -0.8100 -1.7891 C.ar 1 UNK -0.0357
35 C28 -6.3840 0.0669 -0.1313 C.ar 1 UNK 0.0730
36 C29 -5.6720 -0.9491 -2.1992 C.ar 1 UNK -0.0506
37 C30 -6.7169 -0.5113 -1.3743 C.ar 1 UNK 0.0005
38 C31 -7.4224 0.5016 0.6878 C.ar 1 UNK -0.0174
39 C32 -8.0621 -0.6380 -1.7604 C.ar 1 UNK -0.0512
40 C33 -8.7599 0.3757 0.3041 C.ar 1 UNK 0.0430
41 C34 -9.0806 -0.1949 -0.9214 C.ar 1 UNK -0.0427
42 H 4.9779 -2.8568 1.6582 H 1 UNK 0.2106
43 H1 3.5813 6.8718 0.3920 H 1 UNK 0.0271
44 H2 3.0835 6.1572 1.6295 H 1 UNK 0.0271
45 H3 0.9749 5.2168 0.0333 H 1 UNK 0.0271
46 H4 1.3351 6.1295 -1.1186 H 1 UNK 0.0271
47 H5 4.0622 3.1355 0.5725 H 1 UNK 0.0382
48 H6 2.4455 3.4913 1.1587 H 1 UNK 0.0382
49 H7 4.1098 5.9280 -1.7939 H 1 UNK 0.0330
50 H8 3.6969 4.2597 -2.2478 H 1 UNK 0.0330
51 H9 3.3298 0.7937 0.8827 H 1 UNK 0.0461
52 H10 3.4200 -0.3155 -1.3474 H 1 UNK 0.0282
53 H11 1.6913 -0.6722 -1.1119 H 1 UNK 0.0282
54 H12 2.1531 -2.0042 0.7828 H 1 UNK 0.0314
55 H13 3.8844 -1.5524 0.6823 H 1 UNK 0.0314
56 H14 -0.1501 0.5108 -0.2810 H 1 UNK 0.0626
57 H15 2.5288 1.0185 2.9183 H 1 UNK 0.0621
58 H16 0.6688 1.0106 4.4771 H 1 UNK 0.0618
59 H17 2.9875 -1.9888 -2.5187 H 1 UNK 0.0620
60 H18 -1.6007 0.7531 3.6568 H 1 UNK 0.0623
61 H19 4.1296 -6.2226 -0.4384 H 1 UNK 0.0621
62 H20 3.4651 -3.9282 -3.8972 H 1 UNK 0.0618
63 H21 -3.1892 0.7680 1.7474 H 1 UNK 0.0624
64 H22 5.6583 -5.1820 1.5166 H 1 UNK 0.0260
65 H23 4.3794 -6.3699 1.5969 H 1 UNK 0.0260
66 H24 4.7240 -5.3621 2.9821 H 1 UNK 0.0260
67 H25 1.5745 -3.9386 1.6277 H 1 UNK 0.0260
68 H26 2.3236 -4.6302 3.0467 H 1 UNK 0.0260
69 H27 1.9790 -5.6380 1.6615 H 1 UNK 0.0260
70 H28 4.0359 -6.0452 -2.8568 H 1 UNK 0.0618
71 H29 -1.9994 -0.3583 -0.6983 H 1 UNK 0.0639
72 H30 -3.5724 -1.1269 -2.3837 H 1 UNK 0.0639
73 H31 -5.8836 -1.3763 -3.1145 H 1 UNK 0.0625
74 H32 -7.1987 0.9273 1.6009 H 1 UNK 0.0653
75 H33 -8.2963 -1.0622 -2.6716 H 1 UNK 0.0625
76 H34 -10.0675 -0.2896 -1.2078 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 40 1
2 2 10 1
3 2 13 1
4 3 12 ar
5 4 12 ar
6 5 23 1
7 6 33 ar
8 6 35 ar
9 7 8 1
10 7 9 1
11 7 10 1
12 7 11 1
13 8 9 1
14 11 12 1
15 13 14 1
16 13 15 1
17 14 16 1
18 15 17 ar
19 15 18 ar
20 16 19 1
21 17 21 ar
22 18 22 ar
23 19 20 ar
24 19 24 ar
25 20 23 1
26 20 26 ar
27 21 25 ar
28 21 28 1
29 22 25 ar
30 23 29 1
31 23 30 1
32 24 27 ar
33 26 31 ar
34 27 31 ar
35 28 32 2
36 32 33 1
37 33 34 ar
38 34 36 ar
39 35 37 ar
40 35 38 ar
41 36 37 ar
42 37 39 ar
43 38 40 ar
44 39 41 ar
45 40 41 ar
46 5 42 1
47 8 43 1
48 8 44 1
49 9 45 1
50 9 46 1
51 10 47 1
52 10 48 1
53 11 49 1
54 11 50 1
55 13 51 1
56 14 52 1
57 14 53 1
58 16 54 1
59 16 55 1
60 17 56 1
61 18 57 1
62 22 58 1
63 24 59 1
64 25 60 1
65 26 61 1
66 27 62 1
67 28 63 1
68 29 64 1
69 29 65 1
70 29 66 1
71 30 67 1
72 30 68 1
73 30 69 1
74 31 70 1
75 32 71 1
76 34 72 1
77 36 73 1
78 38 74 1
79 39 75 1
80 41 76 1
@<TRIPOS>MOLECULE
FDBD00345
41 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -5.2489 -0.7521 -0.5604 F 1 UNK -0.1659
2 F1 -4.8890 -0.2326 1.5144 F 1 UNK -0.1659
3 F2 -5.2626 1.3340 0.0532 F 1 UNK -0.1659
4 O 0.9228 0.5594 -0.8225 O.3 1 UNK -0.4840
5 N 4.0150 3.4020 -0.0208 N.4 1 UNK 0.2249
6 C 1.8384 0.2582 0.2325 C.3 1 UNK 0.1300
7 C1 3.0921 1.1338 0.0739 C.3 1 UNK 0.0287
8 C2 2.1195 -1.2259 0.1958 C.ar 1 UNK -0.0072
9 C3 2.7888 2.6305 0.1501 C.3 1 UNK -0.0302
10 C4 2.0930 -1.8912 -1.0190 C.ar 1 UNK -0.0551
11 C5 2.3977 -1.8928 1.3776 C.ar 1 UNK -0.0551
12 C6 -0.3912 0.4627 -0.5703 C.ar 1 UNK 0.1214
13 C7 2.3519 -3.2615 -1.0529 C.ar 1 UNK -0.0614
14 C8 2.6568 -3.2630 1.3438 C.ar 1 UNK -0.0614
15 C9 -1.1979 -0.4234 -1.3034 C.ar 1 UNK -0.0194
16 C10 -0.9894 1.2454 0.4311 C.ar 1 UNK -0.0194
17 C11 -3.1434 0.2602 -0.0448 C.ar 1 UNK 0.0550
18 C12 2.6338 -3.9473 0.1285 C.ar 1 UNK -0.0617
19 C13 3.7372 4.8307 0.0088 C.3 1 UNK -0.0449
20 C14 -2.5645 -0.5240 -1.0425 C.ar 1 UNK -0.0467
21 C15 -2.3560 1.1448 0.6921 C.ar 1 UNK -0.0467
22 C16 -4.6041 0.1523 0.2350 C.3 1 UNK 0.4174
23 H 4.4382 3.1624 -0.9174 H 1 UNK 0.2011
24 H1 4.6511 3.1774 0.7443 H 1 UNK 0.2011
25 H2 1.4360 0.4834 1.1980 H 1 UNK 0.0786
26 H3 3.5366 0.9239 -0.8765 H 1 UNK 0.0356
27 H4 3.7511 0.8991 0.8836 H 1 UNK 0.0356
28 H5 2.0967 2.8908 -0.6233 H 1 UNK 0.0815
29 H6 2.3667 2.8530 1.1078 H 1 UNK 0.0815
30 H7 1.8839 -1.3784 -1.8898 H 1 UNK 0.0621
31 H8 2.4131 -1.3812 2.2738 H 1 UNK 0.0621
32 H9 2.3349 -3.7678 -1.9520 H 1 UNK 0.0618
33 H10 2.8655 -3.7704 2.2179 H 1 UNK 0.0618
34 H11 -0.7750 -1.0061 -2.0428 H 1 UNK 0.0654
35 H12 -0.4118 1.9017 0.9794 H 1 UNK 0.0654
36 H13 2.8254 -4.9611 0.1035 H 1 UNK 0.0618
37 H14 3.0702 5.0810 -0.7895 H 1 UNK 0.0777
38 H15 4.6516 5.3743 -0.1067 H 1 UNK 0.0777
39 H16 3.2857 5.0869 0.9444 H 1 UNK 0.0777
40 H17 -3.1471 -1.1785 -1.5876 H 1 UNK 0.0624
41 H18 -2.7844 1.7248 1.4304 H 1 UNK 0.0624
@<TRIPOS>BOND
1 1 22 1
2 2 22 1
3 3 22 1
4 4 6 1
5 4 12 1
6 5 9 1
7 5 19 1
8 6 7 1
9 6 8 1
10 7 9 1
11 8 10 ar
12 8 11 ar
13 10 13 ar
14 11 14 ar
15 12 15 ar
16 12 16 ar
17 13 18 ar
18 14 18 ar
19 15 20 ar
20 16 21 ar
21 17 20 ar
22 17 21 ar
23 17 22 1
24 5 23 1
25 5 24 1
26 6 25 1
27 7 26 1
28 7 27 1
29 9 28 1
30 9 29 1
31 10 30 1
32 11 31 1
33 13 32 1
34 14 33 1
35 15 34 1
36 16 35 1
37 18 36 1
38 19 37 1
39 19 38 1
40 19 39 1
41 20 40 1
42 21 41 1
@<TRIPOS>MOLECULE
FDBD00346
43 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.4189 -1.5888 -0.5152 O.3 1 UNK -0.4528
2 O1 1.6020 -1.2952 1.7606 O.2 1 UNK -0.2449
3 N -2.2268 -1.2292 0.0307 N.4 1 UNK 0.2318
4 C -3.0487 -0.0774 0.3969 C.3 1 UNK -0.0225
5 C1 -2.9244 1.0125 -0.6737 C.3 1 UNK -0.0097
6 C2 -4.5070 -0.5134 0.5750 C.3 1 UNK -0.0097
7 C3 -3.8302 2.2030 -0.3636 C.3 1 UNK -0.0480
8 C4 -5.4106 0.6791 0.8840 C.3 1 UNK -0.0480
9 C5 -5.2816 1.7716 -0.1736 C.3 1 UNK -0.0527
10 C6 -0.8288 -0.8465 -0.0943 C.3 1 UNK 0.0043
11 C7 0.0670 -2.0399 -0.4351 C.3 1 UNK 0.1399
12 C8 -0.2822 -2.6881 -1.7688 C.3 1 UNK -0.0226
13 C9 1.9230 -1.0244 0.6138 C.2 1 UNK 0.3396
14 C10 2.9452 -0.0026 0.2740 C.ar 1 UNK 0.0590
15 C11 3.9780 0.2275 1.1596 C.ar 1 UNK -0.0478
16 C12 2.8309 0.6847 -0.9170 C.ar 1 UNK -0.0478
17 C13 4.9386 1.1872 0.8404 C.ar 1 UNK -0.0610
18 C14 3.7916 1.6444 -1.2362 C.ar 1 UNK -0.0610
19 C15 4.8454 1.8956 -0.3574 C.ar 1 UNK -0.0617
20 H -2.5524 -1.6026 -0.8609 H 1 UNK 0.2017
21 H1 -2.3086 -1.9354 0.7621 H 1 UNK 0.2017
22 H2 -2.7048 0.3261 1.3263 H 1 UNK 0.0850
23 H3 -3.2011 0.6021 -1.6223 H 1 UNK 0.0320
24 H4 -1.9109 1.3552 -0.6899 H 1 UNK 0.0320
25 H5 -4.5652 -1.2130 1.3825 H 1 UNK 0.0320
26 H6 -4.8392 -0.9603 -0.3387 H 1 UNK 0.0320
27 H7 -3.7784 2.8990 -1.1746 H 1 UNK 0.0267
28 H8 -3.4928 2.6512 0.5475 H 1 UNK 0.0267
29 H9 -5.1377 1.0838 1.8362 H 1 UNK 0.0267
30 H10 -6.4246 0.3375 0.8899 H 1 UNK 0.0267
31 H11 -5.6578 1.4001 -1.1039 H 1 UNK 0.0265
32 H12 -5.8426 2.6217 0.1542 H 1 UNK 0.0265
33 H13 -0.5026 -0.4240 0.8331 H 1 UNK 0.0850
34 H14 -0.7514 -0.1381 -0.8924 H 1 UNK 0.0850
35 H15 -0.0771 -2.7683 0.3353 H 1 UNK 0.0785
36 H16 -0.1457 -1.9777 -2.5572 H 1 UNK 0.0267
37 H17 -1.3022 -3.0109 -1.7522 H 1 UNK 0.0267
38 H18 0.3560 -3.5309 -1.9337 H 1 UNK 0.0267
39 H19 4.0387 -0.3017 2.0435 H 1 UNK 0.0626
40 H20 2.0478 0.4920 -1.5609 H 1 UNK 0.0626
41 H21 5.7182 1.3731 1.4905 H 1 UNK 0.0618
42 H22 3.7227 2.1686 -2.1225 H 1 UNK 0.0618
43 H23 5.5561 2.6056 -0.5936 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 11 1
2 1 13 1
3 2 13 2
4 3 4 1
5 3 10 1
6 4 5 1
7 4 6 1
8 5 7 1
9 6 8 1
10 7 9 1
11 8 9 1
12 10 11 1
13 11 12 1
14 13 14 1
15 14 15 ar
16 14 16 ar
17 15 17 ar
18 16 18 ar
19 17 19 ar
20 18 19 ar
21 3 20 1
22 3 21 1
23 4 22 1
24 5 23 1
25 5 24 1
26 6 25 1
27 6 26 1
28 7 27 1
29 7 28 1
30 8 29 1
31 8 30 1
32 9 31 1
33 9 32 1
34 10 33 1
35 10 34 1
36 11 35 1
37 12 36 1
38 12 37 1
39 12 38 1
40 15 39 1
41 16 40 1
42 17 41 1
43 18 42 1
44 19 43 1
@<TRIPOS>MOLECULE
FDBD00347
37 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.8960 -1.1866 1.7837 O.2 1 UNK -0.2740
2 O1 0.8163 -0.3646 -1.8786 O.2 1 UNK -0.2742
3 O2 -3.2856 1.6490 -1.6243 O.2 1 UNK -0.2518
4 N -2.5868 0.3821 0.2081 N.am 1 UNK -0.2279
5 N1 -1.2151 0.6848 -1.6939 N.am 1 UNK -0.2388
6 C -0.2131 -0.2752 0.3129 C.3 1 UNK 0.1401
7 C1 0.3995 0.9514 1.0125 C.3 1 UNK 0.0405
8 C2 0.6173 -1.5195 0.6653 C.3 1 UNK -0.0114
9 C3 -1.6374 -0.4365 0.8410 C.2 1 UNK 0.2393
10 C4 -0.1417 -0.0273 -1.1848 C.2 1 UNK 0.2369
11 C5 0.3062 0.7990 2.5252 C.3 1 UNK -0.0500
12 C6 -2.4231 0.9697 -1.0613 C.2 1 UNK 0.3146
13 C7 0.1426 -2.7075 -0.1034 C.2 1 UNK -0.0896
14 C8 1.7976 1.1241 0.5914 C.1 1 UNK -0.0976
15 C9 -3.8971 0.5099 0.8348 C.3 1 UNK 0.0124
16 C10 0.9084 -3.3893 -0.9625 C.2 1 UNK -0.1026
17 C11 2.9399 1.2715 0.2506 C.1 1 UNK -0.1022
18 C12 4.3358 1.4513 -0.1660 C.3 1 UNK 0.0063
19 C13 5.0323 0.1138 -0.3504 C.3 1 UNK -0.0543
20 H -1.1123 1.0300 -2.6101 H 1 UNK 0.1591
21 H1 -0.1511 1.8243 0.7301 H 1 UNK 0.0445
22 H2 0.5239 -1.7188 1.7124 H 1 UNK 0.0322
23 H3 1.6400 -1.3328 0.4119 H 1 UNK 0.0322
24 H4 0.8511 -0.0698 2.8304 H 1 UNK 0.0242
25 H5 -0.7198 0.6951 2.8106 H 1 UNK 0.0242
26 H6 0.7218 1.6647 2.9972 H 1 UNK 0.0242
27 H7 -0.8309 -3.0205 0.0357 H 1 UNK 0.0567
28 H8 -3.8857 0.0232 1.7876 H 1 UNK 0.0434
29 H9 -4.6371 0.0544 0.2104 H 1 UNK 0.0434
30 H10 -4.1301 1.5459 0.9662 H 1 UNK 0.0434
31 H11 1.8862 -3.1010 -1.1232 H 1 UNK 0.0532
32 H12 0.5214 -4.2036 -1.4646 H 1 UNK 0.0532
33 H13 4.8535 2.0138 0.5827 H 1 UNK 0.0395
34 H14 4.3453 1.9694 -1.1021 H 1 UNK 0.0395
35 H15 5.0323 -0.4192 0.5774 H 1 UNK 0.0239
36 H16 6.0410 0.2777 -0.6676 H 1 UNK 0.0239
37 H17 4.5142 -0.4591 -1.0909 H 1 UNK 0.0239
@<TRIPOS>BOND
1 1 9 2
2 2 10 2
3 3 12 2
4 4 9 am
5 4 12 am
6 4 15 1
7 5 10 am
8 5 12 am
9 6 7 1
10 6 8 1
11 6 9 1
12 6 10 1
13 7 11 1
14 7 14 1
15 8 13 1
16 13 16 2
17 14 17 3
18 17 18 1
19 18 19 1
20 5 20 1
21 7 21 1
22 8 22 1
23 8 23 1
24 11 24 1
25 11 25 1
26 11 26 1
27 13 27 1
28 15 28 1
29 15 29 1
30 15 30 1
31 16 31 1
32 16 32 1
33 18 33 1
34 18 34 1
35 19 35 1
36 19 36 1
37 19 37 1
@<TRIPOS>MOLECULE
FDBD00348
35 37 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -1.9777 1.3560 -0.0637 C.ar 1 UNK -0.0392
2 C1 -2.0232 0.0552 -0.5675 C.ar 1 UNK 0.0419
3 C2 0.3836 -0.1599 -0.2703 C.ar 1 UNK 0.0541
4 C3 0.4289 1.1579 0.2095 C.ar 1 UNK 0.1854
5 C4 -0.8470 -0.6901 -0.6699 C.ar 1 UNK -0.0300
6 C5 -0.7507 1.8990 0.3226 C.ar 1 UNK -0.0088
7 C6 1.5998 -1.0631 -0.3688 C.2 1 UNK 0.0986
8 C7 1.4230 -2.5022 0.0756 C.ar 1 UNK 0.0022
9 N 2.7340 -0.6566 -0.8047 N.2 1 UNK -0.1518
10 N1 1.5839 1.7459 0.5824 N.2 1 UNK -0.0441
11 C8 0.2672 -2.8808 0.7661 C.ar 1 UNK -0.0525
12 C9 2.3940 -3.4744 -0.1856 C.ar 1 UNK -0.0525
13 C10 2.7273 0.7168 -1.2401 C.3 1 UNK 0.1630
14 O 3.7353 -1.3473 -0.8873 O.2 1 UNK -0.1680
15 C11 2.6901 1.5915 -0.0241 C.2 1 UNK 0.3102
16 Cl -3.5479 -0.6404 -1.0684 Cl 1 UNK -0.0835
17 C12 0.0792 -4.2006 1.1839 C.ar 1 UNK -0.0611
18 C13 2.2165 -4.7966 0.2293 C.ar 1 UNK -0.0611
19 C14 1.0559 -5.1622 0.9152 C.ar 1 UNK -0.0617
20 C15 3.8483 3.0157 1.5154 C.3 1 UNK 0.0670
21 N2 3.8026 2.1541 0.3483 N.pl3 1 UNK -0.2385
22 H -2.8432 1.9115 0.0225 H 1 UNK 0.0633
23 H1 -0.8866 -1.6498 -1.0474 H 1 UNK 0.0640
24 H2 -0.7143 2.8602 0.6965 H 1 UNK 0.0661
25 H3 -0.4574 -2.1749 0.9700 H 1 UNK 0.0624
26 H4 3.2538 -3.2113 -0.6920 H 1 UNK 0.0624
27 H5 1.8645 0.9009 -1.8456 H 1 UNK 0.0650
28 H6 3.6020 0.9257 -1.8199 H 1 UNK 0.0650
29 H7 -0.7803 -4.4647 1.6904 H 1 UNK 0.0618
30 H8 2.9422 -5.5025 0.0292 H 1 UNK 0.0618
31 H9 0.9207 -6.1382 1.2220 H 1 UNK 0.0618
32 H10 4.8459 3.3772 1.6530 H 1 UNK 0.0687
33 H11 3.5474 2.4615 2.3798 H 1 UNK 0.0687
34 H12 3.1853 3.8435 1.3738 H 1 UNK 0.0687
35 H13 4.6248 1.9931 -0.1687 H 1 UNK 0.2908
@<TRIPOS>BOND
1 2 1 ar
2 2 16 1
3 3 4 ar
4 3 7 1
5 4 6 ar
6 4 10 1
7 5 2 ar
8 5 3 ar
9 6 1 ar
10 7 8 1
11 7 9 2
12 8 11 ar
13 8 12 ar
14 9 13 1
15 9 14 2
16 10 15 2
17 11 17 ar
18 12 18 ar
19 13 15 1
20 15 21 1
21 17 19 ar
22 18 19 ar
23 21 20 1
24 1 22 1
25 5 23 1
26 6 24 1
27 11 25 1
28 12 26 1
29 13 27 1
30 13 28 1
31 17 29 1
32 18 30 1
33 19 31 1
34 20 32 1
35 20 33 1
36 20 34 1
37 21 35 1
@<TRIPOS>MOLECULE
FDBD00349
41 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.5366 -1.8702 1.6645 S.2 1 UNK -0.0979
2 O -0.1372 0.3493 -0.8990 O.3 1 UNK -0.4829
3 N -4.6900 1.9586 -0.4704 N.4 1 UNK 0.2249
4 C -1.2748 0.2805 -0.0442 C.3 1 UNK 0.1360
5 C1 -2.3929 1.1277 -0.6650 C.3 1 UNK 0.0292
6 C2 -3.6658 1.1498 0.1816 C.3 1 UNK -0.0302
7 C3 -1.6367 -1.1784 0.1187 C.ar 1 UNK 0.0301
8 C4 0.9939 0.9109 -0.3784 C.ar 1 UNK 0.1291
9 C5 2.1925 0.1853 -0.2824 C.ar 1 UNK 0.0238
10 C6 3.3379 0.8106 0.2652 C.ar 1 UNK -0.0144
11 C7 -2.0462 -2.0393 -0.8478 C.ar 1 UNK -0.0480
12 C8 0.9254 2.2338 0.0597 C.ar 1 UNK -0.0193
13 C9 2.2796 -1.1470 -0.7181 C.ar 1 UNK -0.0505
14 C10 3.2509 2.1430 0.7008 C.ar 1 UNK -0.0538
15 C11 2.0518 2.8488 0.5980 C.ar 1 UNK -0.0577
16 C12 4.5366 0.0852 0.3611 C.ar 1 UNK -0.0539
17 C13 -2.2935 -3.3338 -0.3065 C.ar 1 UNK -0.0544
18 C14 -2.0558 -3.3816 1.0495 C.ar 1 UNK -0.0240
19 C15 -5.9228 1.9570 0.3039 C.3 1 UNK -0.0449
20 C16 3.4787 -1.8527 -0.6150 C.ar 1 UNK -0.0611
21 C17 4.6051 -1.2377 -0.0764 C.ar 1 UNK -0.0612
22 H -4.8773 1.5768 -1.3975 H 1 UNK 0.2011
23 H1 -4.3512 2.9180 -0.5425 H 1 UNK 0.2011
24 H2 -1.0901 0.6772 0.9322 H 1 UNK 0.0791
25 H3 -2.6307 0.7259 -1.6278 H 1 UNK 0.0357
26 H4 -2.0340 2.1336 -0.7296 H 1 UNK 0.0357
27 H5 -4.0280 0.1501 0.3015 H 1 UNK 0.0815
28 H6 -3.4419 1.5742 1.1380 H 1 UNK 0.0815
29 H7 -2.1628 -1.7894 -1.8423 H 1 UNK 0.0627
30 H8 0.0388 2.7566 -0.0155 H 1 UNK 0.0654
31 H9 1.4481 -1.6087 -1.1186 H 1 UNK 0.0625
32 H10 4.0825 2.6047 1.1011 H 1 UNK 0.0624
33 H11 2.0001 3.8275 0.9213 H 1 UNK 0.0619
34 H12 5.3755 0.5354 0.7593 H 1 UNK 0.0624
35 H13 -2.6131 -4.1408 -0.8647 H 1 UNK 0.0623
36 H14 -2.1764 -4.2285 1.6267 H 1 UNK 0.0693
37 H15 -6.2900 0.9555 0.3877 H 1 UNK 0.0777
38 H16 -6.6535 2.5649 -0.1876 H 1 UNK 0.0777
39 H17 -5.7310 2.3495 1.2807 H 1 UNK 0.0777
40 H18 3.5305 -2.8314 -0.9383 H 1 UNK 0.0618
41 H19 5.4916 -1.7606 -0.0006 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 7 ar
2 1 18 ar
3 2 4 1
4 2 8 1
5 3 6 1
6 3 19 1
7 4 5 1
8 4 7 1
9 5 6 1
10 7 11 ar
11 8 9 ar
12 8 12 ar
13 9 10 ar
14 9 13 ar
15 10 14 ar
16 10 16 ar
17 11 17 ar
18 12 15 ar
19 13 20 ar
20 14 15 ar
21 16 21 ar
22 17 18 ar
23 20 21 ar
24 3 22 1
25 3 23 1
26 4 24 1
27 5 25 1
28 5 26 1
29 6 27 1
30 6 28 1
31 11 29 1
32 12 30 1
33 13 31 1
34 14 32 1
35 15 33 1
36 16 34 1
37 17 35 1
38 18 36 1
39 19 37 1
40 19 38 1
41 19 39 1
42 20 40 1
43 21 41 1
@<TRIPOS>MOLECULE
FDBD00350
41 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -5.0532 -1.3975 -0.9548 Cl 1 UNK -0.0835
2 S -0.4721 2.1681 1.4743 S.3 1 UNK -0.0857
3 N -0.0573 -0.0750 -0.6375 N.pl3 1 UNK -0.2981
4 N1 2.4307 -2.2659 0.6091 N.4 1 UNK 0.2309
5 C 0.2610 -1.3541 -1.2851 C.3 1 UNK 0.0221
6 C1 0.1350 -2.5090 -0.2922 C.3 1 UNK 0.0036
7 C2 1.0185 -2.3789 0.9524 C.3 1 UNK -0.0309
8 C3 -1.3932 0.1236 -0.2059 C.ar 1 UNK 0.0493
9 C4 0.9781 0.8901 -0.5542 C.ar 1 UNK 0.0479
10 C5 -1.7119 1.1264 0.7313 C.ar 1 UNK 0.0342
11 C6 0.8942 1.9689 0.3480 C.ar 1 UNK 0.0341
12 C7 -2.4653 -0.6413 -0.7153 C.ar 1 UNK -0.0209
13 C8 2.1163 0.8396 -1.3884 C.ar 1 UNK -0.0393
14 C9 -3.0396 1.3244 1.1501 C.ar 1 UNK -0.0448
15 C10 1.9200 2.9282 0.4206 C.ar 1 UNK -0.0462
16 C11 2.8939 -3.4755 -0.0735 C.3 1 UNK -0.0433
17 C12 3.2350 -2.0201 1.8074 C.3 1 UNK -0.0433
18 C13 -3.7837 -0.4370 -0.2993 C.ar 1 UNK 0.0428
19 C14 3.1306 1.7983 -1.3158 C.ar 1 UNK -0.0599
20 C15 -4.0708 0.5448 0.6366 C.ar 1 UNK -0.0422
21 C16 3.0338 2.8421 -0.4080 C.ar 1 UNK -0.0606
22 H 2.5416 -1.4737 -0.0238 H 1 UNK 0.2028
23 H1 1.2634 -1.3192 -1.6577 H 1 UNK 0.0470
24 H2 -0.4283 -1.5140 -2.0877 H 1 UNK 0.0470
25 H3 0.4011 -3.4140 -0.7973 H 1 UNK 0.0332
26 H4 -0.8778 -2.5033 0.0528 H 1 UNK 0.0332
27 H5 0.7239 -1.5054 1.4956 H 1 UNK 0.0815
28 H6 0.8911 -3.2623 1.5425 H 1 UNK 0.0815
29 H7 -2.2693 -1.3733 -1.4159 H 1 UNK 0.0651
30 H8 2.2017 0.0715 -2.0724 H 1 UNK 0.0636
31 H9 -3.2513 2.0563 1.8462 H 1 UNK 0.0630
32 H10 1.8455 3.7047 1.0962 H 1 UNK 0.0629
33 H11 2.7840 -4.3170 0.5781 H 1 UNK 0.0777
34 H12 3.9241 -3.3626 -0.3396 H 1 UNK 0.0777
35 H13 2.3121 -3.6309 -0.9580 H 1 UNK 0.0777
36 H14 3.1295 -2.8433 2.4828 H 1 UNK 0.0777
37 H15 2.8999 -1.1226 2.2839 H 1 UNK 0.0777
38 H16 4.2634 -1.9148 1.5313 H 1 UNK 0.0777
39 H17 3.9514 1.7295 -1.9376 H 1 UNK 0.0618
40 H18 -5.0424 0.6961 0.9499 H 1 UNK 0.0632
41 H19 3.7826 3.5497 -0.3477 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 18 1
2 2 10 1
3 2 11 1
4 3 5 1
5 3 8 1
6 3 9 1
7 4 7 1
8 4 16 1
9 4 17 1
10 5 6 1
11 6 7 1
12 8 10 ar
13 8 12 ar
14 9 11 ar
15 9 13 ar
16 10 14 ar
17 11 15 ar
18 12 18 ar
19 13 19 ar
20 14 20 ar
21 15 21 ar
22 18 20 ar
23 19 21 ar
24 4 22 1
25 5 23 1
26 5 24 1
27 6 25 1
28 6 26 1
29 7 27 1
30 7 28 1
31 12 29 1
32 13 30 1
33 14 31 1
34 15 32 1
35 16 33 1
36 16 34 1
37 16 35 1
38 17 36 1
39 17 37 1
40 17 38 1
41 19 39 1
42 20 40 1
43 21 41 1
@<TRIPOS>MOLECULE
FDBD00351
35 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 2.8212 -1.2293 0.1815 N.4 1 UNK 0.2209
2 C 0.7449 -0.0106 -0.2103 C.3 1 UNK 0.0140
3 C1 -1.1073 0.0392 1.5192 C.3 1 UNK -0.0398
4 C2 -1.4046 1.2517 -0.6700 C.3 1 UNK -0.0398
5 C3 -1.4191 -1.2678 -0.6128 C.3 1 UNK -0.0398
6 C4 0.4158 0.0255 1.3010 C.3 1 UNK -0.0394
7 C5 0.1193 1.2347 -0.8823 C.3 1 UNK -0.0394
8 C6 0.1049 -1.2777 -0.8254 C.3 1 UNK -0.0394
9 C7 -1.7052 1.2813 0.8378 C.3 1 UNK -0.0473
10 C8 -1.7195 -1.2255 0.8946 C.3 1 UNK -0.0473
11 C9 -2.0153 -0.0192 -1.2836 C.3 1 UNK -0.0473
12 C10 2.2609 -0.0241 -0.4237 C.3 1 UNK -0.0215
13 C11 2.9041 1.2217 0.1740 C.3 1 UNK -0.0212
14 H 2.3805 -2.0524 -0.2292 H 1 UNK 0.1997
15 H1 2.6483 -1.2169 1.1867 H 1 UNK 0.1997
16 H2 3.8262 -1.2604 0.0097 H 1 UNK 0.1997
17 H3 -1.3218 0.0642 2.5672 H 1 UNK 0.0301
18 H4 -1.8251 2.1167 -1.1389 H 1 UNK 0.0301
19 H5 -1.8496 -2.1484 -1.0419 H 1 UNK 0.0301
20 H6 0.8417 0.9067 1.7334 H 1 UNK 0.0275
21 H7 0.8247 -0.8472 1.7658 H 1 UNK 0.0275
22 H8 0.3287 1.2115 -1.9314 H 1 UNK 0.0275
23 H9 0.5404 2.1144 -0.4421 H 1 UNK 0.0275
24 H10 0.5204 -2.1452 -0.3567 H 1 UNK 0.0275
25 H11 0.3081 -1.2935 -1.8758 H 1 UNK 0.0275
26 H12 -1.2755 2.1621 1.2673 H 1 UNK 0.0271
27 H13 -2.7652 1.2854 0.9840 H 1 UNK 0.0271
28 H14 -2.7789 -1.2171 1.0444 H 1 UNK 0.0271
29 H15 -1.2930 -2.0887 1.3614 H 1 UNK 0.0271
30 H16 -1.8016 -0.0442 -2.3317 H 1 UNK 0.0271
31 H17 -3.0739 -0.0096 -1.1284 H 1 UNK 0.0271
32 H18 2.4658 -0.0251 -1.4739 H 1 UNK 0.0853
33 H19 2.7155 1.2503 1.2269 H 1 UNK 0.0284
34 H20 2.4886 2.0936 -0.2866 H 1 UNK 0.0284
35 H21 3.9598 1.1959 0.0013 H 1 UNK 0.0284
@<TRIPOS>BOND
1 1 12 1
2 2 6 1
3 2 7 1
4 2 8 1
5 2 12 1
6 3 6 1
7 3 9 1
8 3 10 1
9 4 7 1
10 4 9 1
11 4 11 1
12 5 8 1
13 5 10 1
14 5 11 1
15 12 13 1
16 1 14 1
17 1 15 1
18 1 16 1
19 3 17 1
20 4 18 1
21 5 19 1
22 6 20 1
23 6 21 1
24 7 22 1
25 7 23 1
26 8 24 1
27 8 25 1
28 9 26 1
29 9 27 1
30 10 28 1
31 10 29 1
32 11 30 1
33 11 31 1
34 12 32 1
35 13 33 1
36 13 34 1
37 13 35 1
@<TRIPOS>MOLECULE
FDBD00352
87 89 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.2481 -1.5435 -0.0318 O.3 1 UNK -0.3408
2 O1 -1.0143 1.2262 -0.0189 O.3 1 UNK -0.3372
3 O2 1.6187 0.4791 2.3746 O.3 1 UNK -0.3864
4 O3 -0.7154 -3.6608 0.9232 O.3 1 UNK -0.3403
5 O4 -1.9669 3.0045 1.2262 O.3 1 UNK -0.3375
6 O5 -0.3871 -2.6479 -2.5716 O.3 1 UNK -0.3812
7 O6 -3.5554 0.0746 -0.3225 O.3 1 UNK -0.3841
8 O7 -4.3071 -3.3663 0.1595 O.3 1 UNK -0.3834
9 O8 -5.0786 2.2906 -1.3926 O.3 1 UNK -0.3864
10 O9 -3.4770 4.6550 -1.7036 O.3 1 UNK -0.3864
11 O10 4.4438 -1.5561 -1.7036 O.2 1 UNK -0.2730
12 O11 -1.6527 -3.7443 3.4833 O.3 1 UNK -0.3924
13 O12 6.8243 -1.3551 -0.5031 O.3 1 UNK -0.3824
14 N 3.3036 -0.6804 0.1187 N.am 1 UNK -0.3076
15 N1 2.5248 2.2729 0.1922 N.4 1 UNK 0.2227
16 N2 -3.1638 -3.6565 -2.4905 N.4 1 UNK 0.2246
17 N3 -0.5372 5.4195 1.3645 N.4 1 UNK 0.2204
18 N4 6.2986 2.8934 -0.1960 N.4 1 UNK 0.2186
19 C 0.9202 -1.0504 0.6256 C.3 1 UNK 0.1086
20 C1 0.2427 1.4238 0.6315 C.3 1 UNK 0.1322
21 C2 1.9786 -0.7591 -0.4492 C.3 1 UNK 0.0571
22 C3 0.5548 0.1783 1.4760 C.3 1 UNK 0.1145
23 C4 1.3141 1.7359 -0.4302 C.3 1 UNK 0.0069
24 C5 1.6412 0.4919 -1.2745 C.3 1 UNK 0.0137
25 C6 -0.1857 -2.9586 -0.2015 C.3 1 UNK 0.1913
26 C7 -2.0964 1.6431 0.8116 C.3 1 UNK 0.1887
27 C8 -0.9272 -3.3750 -1.4736 C.3 1 UNK 0.1506
28 C9 -2.4343 -3.1227 -1.3342 C.3 1 UNK 0.0360
29 C10 -3.4606 1.4101 0.1602 C.3 1 UNK 0.1341
30 C11 -2.9594 -3.7821 -0.0481 C.3 1 UNK 0.1283
31 C12 -3.7099 2.3830 -0.9905 C.3 1 UNK 0.1142
32 C13 -2.1001 -3.3866 1.1635 C.3 1 UNK 0.1159
33 C14 -3.4360 3.8217 -0.5476 C.3 1 UNK 0.1147
34 C15 -2.0719 3.9387 0.1457 C.3 1 UNK 0.1294
35 C16 4.4357 -1.0908 -0.5659 C.2 1 UNK 0.2421
36 C17 -2.4938 -4.1564 2.4216 C.3 1 UNK 0.0731
37 C18 -1.8458 5.3284 0.7348 C.3 1 UNK -0.0058
38 C19 5.7132 -0.8806 0.2389 C.3 1 UNK 0.1357
39 C20 5.9422 0.5901 0.6082 C.3 1 UNK 0.0219
40 C21 6.0680 1.5124 -0.6101 C.3 1 UNK -0.0325
41 H 1.8203 -0.3038 2.9107 H 1 UNK 0.2100
42 H1 0.5645 -2.8234 -2.6389 H 1 UNK 0.2103
43 H2 -3.3973 -0.5449 0.4070 H 1 UNK 0.2101
44 H3 -4.8449 -3.6181 -0.6075 H 1 UNK 0.2102
45 H4 -5.2714 1.3836 -1.6774 H 1 UNK 0.2100
46 H5 -4.3434 4.5716 -2.1317 H 1 UNK 0.2100
47 H6 -1.8916 -4.2259 4.2907 H 1 UNK 0.2095
48 H7 6.6825 -2.2854 -0.7383 H 1 UNK 0.2104
49 H8 3.4067 -0.3205 1.0293 H 1 UNK 0.1491
50 H9 2.2861 3.0954 0.7462 H 1 UNK 0.1998
51 H10 3.1930 2.5336 -0.5330 H 1 UNK 0.1998
52 H11 2.9391 1.5640 0.7973 H 1 UNK 0.1998
53 H12 -2.8156 -3.2192 -3.3437 H 1 UNK 0.1999
54 H13 -4.1585 -3.4558 -2.3872 H 1 UNK 0.1999
55 H14 -3.0243 -4.6655 -2.5443 H 1 UNK 0.1999
56 H15 -0.4097 6.3553 1.7499 H 1 UNK 0.1995
57 H16 0.1875 5.2359 0.6706 H 1 UNK 0.1995
58 H17 -0.4721 4.7312 2.1144 H 1 UNK 0.1995
59 H18 6.3788 3.4870 -1.0216 H 1 UNK 0.1994
60 H19 7.1611 2.9463 0.3459 H 1 UNK 0.1994
61 H20 5.5170 3.2116 0.3769 H 1 UNK 0.1994
62 H21 1.3299 -1.7692 1.3041 H 1 UNK 0.0642
63 H22 0.2214 2.2602 1.2985 H 1 UNK 0.0681
64 H23 1.9674 -1.5872 -1.1267 H 1 UNK 0.0527
65 H24 -0.3351 -0.0755 2.0132 H 1 UNK 0.0648
66 H25 0.9154 2.4819 -1.0855 H 1 UNK 0.0877
67 H26 0.7930 0.2703 -1.8880 H 1 UNK 0.0340
68 H27 2.5151 0.7287 -1.8447 H 1 UNK 0.0340
69 H28 0.8481 -3.2207 -0.2881 H 1 UNK 0.0939
70 H29 -2.0446 1.0258 1.6840 H 1 UNK 0.0938
71 H30 -0.7964 -4.4238 -1.6405 H 1 UNK 0.0702
72 H31 -2.5930 -2.0656 -1.2875 H 1 UNK 0.0904
73 H32 -4.2052 1.5777 0.9101 H 1 UNK 0.0671
74 H33 -2.9106 -4.8457 -0.1541 H 1 UNK 0.0678
75 H34 -3.0567 2.1296 -1.7992 H 1 UNK 0.0648
76 H35 -2.2650 -2.3394 1.3084 H 1 UNK 0.0648
77 H36 -4.1788 4.1266 0.1597 H 1 UNK 0.0648
78 H37 -1.3403 3.7392 -0.6092 H 1 UNK 0.0678
79 H38 -3.5140 -3.9477 2.6678 H 1 UNK 0.0584
80 H39 -2.3861 -5.2080 2.2562 H 1 UNK 0.0584
81 H40 -1.9091 6.0551 -0.0480 H 1 UNK 0.0840
82 H41 -2.5952 5.5111 1.4764 H 1 UNK 0.0840
83 H42 5.6062 -1.4285 1.1517 H 1 UNK 0.0692
84 H43 6.8437 0.6595 1.1804 H 1 UNK 0.0347
85 H44 5.0854 0.9135 1.1615 H 1 UNK 0.0347
86 H45 6.8890 1.1858 -1.2135 H 1 UNK 0.0814
87 H46 5.1552 1.4701 -1.1668 H 1 UNK 0.0814
@<TRIPOS>BOND
1 1 19 1
2 1 25 1
3 2 20 1
4 2 26 1
5 3 22 1
6 4 25 1
7 4 32 1
8 5 26 1
9 5 34 1
10 6 27 1
11 7 29 1
12 8 30 1
13 9 31 1
14 10 33 1
15 11 35 2
16 12 36 1
17 13 38 1
18 14 21 1
19 14 35 am
20 15 23 1
21 16 28 1
22 17 37 1
23 18 40 1
24 19 21 1
25 19 22 1
26 20 22 1
27 20 23 1
28 21 24 1
29 23 24 1
30 25 27 1
31 26 29 1
32 27 28 1
33 28 30 1
34 29 31 1
35 30 32 1
36 31 33 1
37 32 36 1
38 33 34 1
39 34 37 1
40 35 38 1
41 38 39 1
42 39 40 1
43 3 41 1
44 6 42 1
45 7 43 1
46 8 44 1
47 9 45 1
48 10 46 1
49 12 47 1
50 13 48 1
51 14 49 1
52 15 50 1
53 15 51 1
54 15 52 1
55 16 53 1
56 16 54 1
57 16 55 1
58 17 56 1
59 17 57 1
60 17 58 1
61 18 59 1
62 18 60 1
63 18 61 1
64 19 62 1
65 20 63 1
66 21 64 1
67 22 65 1
68 23 66 1
69 24 67 1
70 24 68 1
71 25 69 1
72 26 70 1
73 27 71 1
74 28 72 1
75 29 73 1
76 30 74 1
77 31 75 1
78 32 76 1
79 33 77 1
80 34 78 1
81 36 79 1
82 36 80 1
83 37 81 1
84 37 82 1
85 38 83 1
86 39 84 1
87 39 85 1
88 40 86 1
89 40 87 1
@<TRIPOS>MOLECULE
FDBD00353
32 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.6239 -2.6516 0.0010 O.2 1 UNK -0.2699
2 O1 -1.5255 0.0900 2.1488 O.2 1 UNK -0.2734
3 O2 -5.4426 0.7575 -0.1785 O.2 1 UNK -0.2754
4 N -0.1089 -0.4086 -0.1298 N.am 1 UNK -0.2815
5 N1 -3.4566 0.4350 0.9461 N.am 1 UNK -0.2548
6 N2 2.9214 2.7963 -0.1907 N.pl3 1 UNK -0.3577
7 C -1.5333 -0.6097 -0.1652 C.3 1 UNK 0.1036
8 C1 -2.1363 -0.0156 -1.4276 C.3 1 UNK -0.0175
9 C2 0.5173 0.9073 -0.1736 C.3 1 UNK 0.0433
10 C3 1.9661 0.5622 -0.1111 C.ar 1 UNK 0.0026
11 C4 0.8095 -1.4497 -0.0504 C.2 1 UNK 0.2479
12 C5 -3.6400 -0.2216 -1.4136 C.3 1 UNK 0.0265
13 C6 2.1352 -0.8213 -0.0389 C.ar 1 UNK 0.0433
14 C7 -2.1323 0.0196 1.0802 C.2 1 UNK 0.2398
15 C8 -4.2697 0.3848 -0.1822 C.2 1 UNK 0.2193
16 C9 3.0651 1.4000 -0.1176 C.ar 1 UNK 0.0300
17 C10 3.3788 -1.4186 0.0290 C.ar 1 UNK -0.0492
18 C11 4.3365 0.8205 -0.0494 C.ar 1 UNK -0.0407
19 C12 4.4915 -0.5763 0.0233 C.ar 1 UNK -0.0593
20 H -3.8705 0.8132 1.7554 H 1 UNK 0.1575
21 H1 2.0234 3.1969 -0.2384 H 1 UNK 0.1423
22 H2 3.7188 3.3737 -0.1942 H 1 UNK 0.1423
23 H3 -1.7534 -1.6567 -0.1809 H 1 UNK 0.0597
24 H4 -1.7177 -0.4997 -2.2851 H 1 UNK 0.0292
25 H5 -1.9195 1.0314 -1.4686 H 1 UNK 0.0292
26 H6 0.2236 1.5058 0.6633 H 1 UNK 0.0515
27 H7 0.2478 1.4854 -1.0327 H 1 UNK 0.0515
28 H8 -3.8474 -1.2712 -1.4293 H 1 UNK 0.0359
29 H9 -4.0532 0.2610 -2.2746 H 1 UNK 0.0359
30 H10 3.4808 -2.4442 0.0817 H 1 UNK 0.0625
31 H11 5.1724 1.4257 -0.0524 H 1 UNK 0.0636
32 H12 5.4389 -0.9824 0.0730 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 11 2
2 2 14 2
3 3 15 2
4 4 7 1
5 4 9 1
6 4 11 am
7 5 14 am
8 5 15 am
9 6 16 1
10 7 8 1
11 7 14 1
12 8 12 1
13 9 10 1
14 10 13 ar
15 10 16 ar
16 11 13 1
17 12 15 1
18 13 17 ar
19 16 18 ar
20 17 19 ar
21 18 19 ar
22 5 20 1
23 6 21 1
24 6 22 1
25 7 23 1
26 8 24 1
27 8 25 1
28 9 26 1
29 9 27 1
30 12 28 1
31 12 29 1
32 17 30 1
33 18 31 1
34 19 32 1
@<TRIPOS>MOLECULE
FDBD00354
62 66 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 4.0189 0.3111 -1.9135 S.2 1 UNK -0.0874
2 O -3.2873 -1.0574 1.8254 O.3 1 UNK -0.4867
3 O1 2.7782 0.4367 2.6086 O.2 1 UNK -0.2866
4 O2 5.6953 -4.5966 -1.6723 O.3 1 UNK -0.5067
5 O3 1.1669 6.0780 -0.5661 O.3 1 UNK -0.5068
6 N -6.2556 -0.3140 -0.2296 N.4 1 UNK 0.2376
7 C -6.3206 -1.5546 -1.0148 C.3 1 UNK -0.0318
8 C1 -7.6008 0.1670 0.1158 C.3 1 UNK -0.0318
9 C2 -7.1103 -1.3484 -2.3081 C.3 1 UNK -0.0123
10 C3 -8.4324 0.4298 -1.1408 C.3 1 UNK -0.0123
11 C4 -8.5081 -0.8099 -2.0246 C.3 1 UNK -0.0434
12 C5 -5.4581 -0.5152 0.9798 C.3 1 UNK 0.0031
13 C6 -4.0281 -0.8889 0.6238 C.3 1 UNK 0.1291
14 C7 -1.9446 -0.7894 1.7662 C.ar 1 UNK 0.1208
15 C8 2.9652 -0.1693 0.3338 C.ar 1 UNK 0.0447
16 C9 3.6021 -1.3872 -0.0091 C.ar 1 UNK 0.0008
17 C10 3.0966 0.8282 -0.5767 C.ar 1 UNK 0.0313
18 C11 4.2367 -1.2652 -1.2490 C.ar 1 UNK 0.0241
19 C12 0.7801 -0.2489 1.6476 C.ar 1 UNK 0.0225
20 C13 2.2055 0.0328 1.5850 C.2 1 UNK 0.1948
21 C14 -1.2550 -0.9880 0.5756 C.ar 1 UNK -0.0193
22 C15 -1.2858 -0.3234 2.8981 C.ar 1 UNK -0.0193
23 C16 0.1121 -0.7169 0.5161 C.ar 1 UNK -0.0475
24 C17 0.0811 -0.0522 2.8386 C.ar 1 UNK -0.0475
25 C18 2.5979 2.1856 -0.5741 C.ar 1 UNK -0.0104
26 C19 3.6887 -2.6278 0.6679 C.ar 1 UNK -0.0494
27 C20 4.9470 -2.3384 -1.8217 C.ar 1 UNK -0.0058
28 C21 4.3924 -3.6943 0.1024 C.ar 1 UNK -0.0195
29 C22 5.0146 -3.5488 -1.1293 C.ar 1 UNK 0.1180
30 C23 3.3680 3.2066 -0.0220 C.ar 1 UNK -0.0501
31 C24 1.3490 2.4667 -1.1236 C.ar 1 UNK -0.0501
32 C25 2.8866 4.5158 -0.0194 C.ar 1 UNK -0.0196
33 C26 0.8677 3.7760 -1.1210 C.ar 1 UNK -0.0196
34 C27 1.6365 4.8005 -0.5688 C.ar 1 UNK 0.1169
35 H 6.1164 -4.5012 -2.5039 H 1 UNK 0.2921
36 H1 1.6834 6.7662 -0.1952 H 1 UNK 0.2921
37 H2 -5.8048 0.3983 -0.8039 H 1 UNK 0.2034
38 H3 -6.7988 -2.3129 -0.4307 H 1 UNK 0.0814
39 H4 -5.3235 -1.8478 -1.2692 H 1 UNK 0.0814
40 H5 -7.5141 1.0759 0.6737 H 1 UNK 0.0814
41 H6 -8.0917 -0.5859 0.6963 H 1 UNK 0.0814
42 H7 -7.1947 -2.2853 -2.8180 H 1 UNK 0.0317
43 H8 -6.5895 -0.6343 -2.9112 H 1 UNK 0.0317
44 H9 -7.9829 1.2265 -1.6958 H 1 UNK 0.0317
45 H10 -9.4254 0.6910 -0.8399 H 1 UNK 0.0317
46 H11 -9.0815 -1.5634 -1.5262 H 1 UNK 0.0269
47 H12 -8.9726 -0.5465 -2.9518 H 1 UNK 0.0269
48 H13 -5.8927 -1.3019 1.5604 H 1 UNK 0.0848
49 H14 -5.4464 0.3963 1.5401 H 1 UNK 0.0848
50 H15 -4.0229 -1.8025 0.0668 H 1 UNK 0.0751
51 H16 -3.5870 -0.1162 0.0295 H 1 UNK 0.0751
52 H17 -1.7519 -1.3342 -0.2600 H 1 UNK 0.0654
53 H18 -1.8054 -0.1788 3.7779 H 1 UNK 0.0654
54 H19 0.6292 -0.8626 -0.3650 H 1 UNK 0.0626
55 H20 0.5753 0.2940 3.6758 H 1 UNK 0.0626
56 H21 3.2293 -2.7450 1.5845 H 1 UNK 0.0625
57 H22 5.4098 -2.2317 -2.7379 H 1 UNK 0.0665
58 H23 4.4497 -4.5948 0.6033 H 1 UNK 0.0654
59 H24 4.2927 2.9949 0.3843 H 1 UNK 0.0625
60 H25 0.7810 1.7079 -1.5318 H 1 UNK 0.0625
61 H26 3.4554 5.2739 0.3891 H 1 UNK 0.0654
62 H27 -0.0571 3.9866 -1.5276 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 17 ar
2 1 18 ar
3 2 13 1
4 2 14 1
5 3 20 2
6 4 29 1
7 5 34 1
8 6 7 1
9 6 8 1
10 6 12 1
11 7 9 1
12 8 10 1
13 9 11 1
14 10 11 1
15 12 13 1
16 14 21 ar
17 14 22 ar
18 15 16 ar
19 15 17 ar
20 15 20 1
21 16 18 ar
22 16 26 ar
23 17 25 1
24 18 27 ar
25 19 20 1
26 19 23 ar
27 19 24 ar
28 21 23 ar
29 22 24 ar
30 25 30 ar
31 25 31 ar
32 26 28 ar
33 27 29 ar
34 28 29 ar
35 30 32 ar
36 31 33 ar
37 32 34 ar
38 33 34 ar
39 4 35 1
40 5 36 1
41 6 37 1
42 7 38 1
43 7 39 1
44 8 40 1
45 8 41 1
46 9 42 1
47 9 43 1
48 10 44 1
49 10 45 1
50 11 46 1
51 11 47 1
52 12 48 1
53 12 49 1
54 13 50 1
55 13 51 1
56 21 52 1
57 22 53 1
58 23 54 1
59 24 55 1
60 26 56 1
61 27 57 1
62 28 58 1
63 30 59 1
64 31 60 1
65 32 61 1
66 33 62 1
@<TRIPOS>MOLECULE
FDBD00355
41 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 4.7676 -1.6195 -0.0537 S.O2 1 UNK 0.0560
2 F -5.4770 -1.1414 0.0590 F 1 UNK -0.1643
3 F1 -4.4403 -2.7198 -1.0181 F 1 UNK -0.1643
4 F2 -4.3905 -2.6771 1.1609 F 1 UNK -0.1643
5 O 5.0701 -2.5060 -1.1686 O.2 1 UNK -0.1533
6 O1 5.4593 -0.3433 0.0640 O.2 1 UNK -0.1533
7 N -1.0637 -0.6091 0.0008 N.4 1 UNK -0.0693
8 N1 -1.9146 -1.6491 0.0232 N.4 1 UNK -0.1523
9 N2 4.9611 -2.4846 1.4068 N.3 1 UNK -0.2035
10 C -1.6790 0.6098 -0.0069 C.3 1 UNK 0.2475
11 C1 0.3119 -0.8476 -0.0119 C.3 1 UNK 0.2385
12 C2 -0.9888 1.8763 -0.0300 C.3 1 UNK 0.0490
13 C3 -3.0284 0.3453 0.0113 C.3 1 UNK 0.0462
14 C4 -3.1133 -1.0599 0.0295 C.3 1 UNK 0.1828
15 C5 1.1712 0.0736 0.5713 C.3 1 UNK 0.0143
16 C6 0.8004 -2.0021 -0.6081 C.3 1 UNK 0.0143
17 C7 3.0473 -1.3212 -0.0383 C.3 1 UNK 0.1054
18 C8 -0.6418 2.5033 1.1667 C.3 1 UNK -0.0480
19 C9 -0.6685 2.4740 -1.2489 C.3 1 UNK -0.0480
20 C10 2.5455 -0.1643 0.5581 C.3 1 UNK -0.0291
21 C11 2.1748 -2.2401 -0.6213 C.3 1 UNK -0.0291
22 C12 0.3461 4.3255 -0.0744 C.3 1 UNK -0.0504
23 C13 0.0257 3.7278 1.1445 C.3 1 UNK -0.0581
24 C14 -0.0009 3.6985 -1.2711 C.3 1 UNK -0.0581
25 C15 -4.3333 -1.8842 0.0544 C.3 1 UNK 0.4375
26 C16 1.0591 5.6351 -0.0989 C.3 1 UNK -0.0397
27 H -1.7053 -2.6111 0.0327 H 1 UNK 0.2371
28 H1 5.9436 -2.7296 1.5292 H 1 UNK 0.1442
29 H2 4.3999 -3.3357 1.3747 H 1 UNK 0.1442
30 H3 -3.8051 1.0248 0.0116 H 1 UNK 0.0707
31 H4 0.7959 0.9283 1.0114 H 1 UNK 0.0685
32 H5 0.1515 -2.6794 -1.0384 H 1 UNK 0.0685
33 H6 -0.8790 2.0612 2.0685 H 1 UNK 0.0626
34 H7 -0.9255 2.0103 -2.1343 H 1 UNK 0.0626
35 H8 3.1911 0.5155 0.9895 H 1 UNK 0.0639
36 H9 2.5461 -3.0960 -1.0624 H 1 UNK 0.0639
37 H10 0.2825 4.1916 2.0299 H 1 UNK 0.0620
38 H11 0.2363 4.1406 -2.1729 H 1 UNK 0.0620
39 H12 1.2412 5.9609 0.9039 H 1 UNK 0.0278
40 H13 0.4566 6.3598 -0.6055 H 1 UNK 0.0278
41 H14 1.9911 5.5242 -0.6127 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 5 2
2 1 6 2
3 1 9 1
4 1 17 1
5 2 25 1
6 3 25 1
7 4 25 1
8 7 8 1
9 7 10 1
10 7 11 1
11 8 14 1
12 10 12 1
13 10 13 1
14 11 15 1
15 11 16 1
16 12 18 1
17 12 19 1
18 13 14 1
19 14 25 1
20 15 20 1
21 16 21 1
22 17 20 1
23 17 21 1
24 18 23 1
25 19 24 1
26 22 23 1
27 22 24 1
28 22 26 1
29 8 27 1
30 9 28 1
31 9 29 1
32 13 30 1
33 15 31 1
34 16 32 1
35 18 33 1
36 19 34 1
37 20 35 1
38 21 36 1
39 23 37 1
40 24 38 1
41 26 39 1
42 26 40 1
43 26 41 1
@<TRIPOS>MOLECULE
FDBD00356
96 96 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 6.5676 -0.0991 -0.7228 O.3 1 UNK -0.4798
2 C 6.5300 -1.3746 -0.1696 C.ar 1 UNK 0.2040
3 C1 5.3180 -2.0706 -0.1335 C.ar 1 UNK 0.1659
4 C2 5.2749 -3.3602 0.4066 C.ar 1 UNK -0.0160
5 H 4.3841 -3.8811 0.4215 H 1 UNK 0.0655
6 C3 6.4311 -3.9463 0.9257 C.ar 1 UNK -0.0546
7 H1 6.3974 -4.8996 1.3195 H 1 UNK 0.0620
8 C4 7.6330 -3.2361 0.9093 C.ar 1 UNK -0.0160
9 H2 8.4839 -3.6599 1.3110 H 1 UNK 0.0655
10 O1 4.1610 -1.4622 -0.6261 O.3 1 UNK -0.4829
11 C5 2.9496 -2.1829 -0.3732 C.3 1 UNK 0.1294
12 H3 2.9934 -3.1297 -0.8697 H 1 UNK 0.0751
13 H4 2.8387 -2.3313 0.6806 H 1 UNK 0.0751
14 C6 1.7416 -1.3856 -0.9071 C.3 1 UNK 0.0049
15 H5 1.7493 -1.4507 -1.9751 H 1 UNK 0.0849
16 H6 1.8262 -0.3704 -0.5799 H 1 UNK 0.0849
17 N 0.4612 -1.9342 -0.4279 N.4 1 UNK 0.2451
18 C7 0.4393 -1.9537 1.0518 C.3 1 UNK -0.0329
19 H7 -0.5119 -2.3360 1.3582 H 1 UNK 0.0812
20 H8 1.2413 -2.5711 1.3989 H 1 UNK 0.0812
21 C8 0.5980 -0.5477 1.6621 C.3 1 UNK -0.0244
22 H9 -0.1888 0.0855 1.3086 H 1 UNK 0.0281
23 H10 0.5500 -0.6145 2.7289 H 1 UNK 0.0281
24 H11 1.5430 -0.1378 1.3726 H 1 UNK 0.0281
25 C9 0.3234 -3.3036 -0.9654 C.3 1 UNK -0.0329
26 H12 0.1580 -3.2112 -2.0185 H 1 UNK 0.0812
27 H13 1.2169 -3.8470 -0.7388 H 1 UNK 0.0812
28 C10 -0.8778 -4.0784 -0.3865 C.3 1 UNK -0.0244
29 H14 -1.7794 -3.5362 -0.5814 H 1 UNK 0.0281
30 H15 -0.9352 -5.0429 -0.8463 H 1 UNK 0.0281
31 H16 -0.7522 -4.1937 0.6698 H 1 UNK 0.0281
32 C11 -0.5928 -1.0628 -0.9760 C.3 1 UNK -0.0329
33 H17 -0.3377 -0.0573 -0.7137 H 1 UNK 0.0812
34 H18 -0.6351 -1.2077 -2.0353 H 1 UNK 0.0812
35 C12 -1.9917 -1.3440 -0.3884 C.3 1 UNK -0.0244
36 H19 -1.9620 -1.2275 0.6748 H 1 UNK 0.0281
37 H20 -2.6978 -0.6552 -0.8031 H 1 UNK 0.0281
38 H21 -2.2854 -2.3443 -0.6295 H 1 UNK 0.0281
39 C13 7.6923 -1.9547 0.3526 C.ar 1 UNK 0.1659
40 O2 8.8991 -1.2523 0.3144 O.3 1 UNK -0.4829
41 C14 9.9340 -1.7953 1.1424 C.3 1 UNK 0.1294
42 H22 9.5741 -1.8938 2.1452 H 1 UNK 0.0751
43 H23 10.2207 -2.7569 0.7708 H 1 UNK 0.0751
44 C15 11.1541 -0.8520 1.1237 C.3 1 UNK 0.0049
45 H24 11.4974 -0.7559 2.1326 H 1 UNK 0.0849
46 H25 10.8513 0.0877 0.7112 H 1 UNK 0.0849
47 N1 12.2782 -1.3733 0.3261 N.4 1 UNK 0.2451
48 C16 11.8524 -1.5115 -1.0814 C.3 1 UNK -0.0329
49 H26 12.6829 -1.9087 -1.6268 H 1 UNK 0.0812
50 H27 11.0010 -2.1586 -1.1169 H 1 UNK 0.0812
51 C17 11.4744 -0.1683 -1.7375 C.3 1 UNK -0.0244
52 H28 12.3092 0.4993 -1.6899 H 1 UNK 0.0281
53 H29 11.2078 -0.3336 -2.7605 H 1 UNK 0.0281
54 H30 10.6439 0.2615 -1.2174 H 1 UNK 0.0281
55 C18 12.6680 -2.6793 0.8956 C.3 1 UNK -0.0329
56 H31 13.1459 -2.4885 1.8337 H 1 UNK 0.0812
57 H32 11.7883 -3.2778 1.0087 H 1 UNK 0.0812
58 C19 13.6738 -3.4469 0.0148 C.3 1 UNK -0.0244
59 H33 14.5517 -2.8516 -0.1257 H 1 UNK 0.0281
60 H34 13.9390 -4.3659 0.4943 H 1 UNK 0.0281
61 H35 13.2287 -3.6559 -0.9355 H 1 UNK 0.0281
62 C20 13.3714 -0.3922 0.4759 C.3 1 UNK -0.0329
63 H36 12.9763 0.5681 0.2178 H 1 UNK 0.0812
64 H37 13.7205 -0.4228 1.4869 H 1 UNK 0.0812
65 C21 14.5633 -0.6673 -0.4637 C.3 1 UNK -0.0244
66 H38 14.2258 -0.6613 -1.4791 H 1 UNK 0.0281
67 H39 15.3055 0.0918 -0.3300 H 1 UNK 0.0281
68 H40 14.9854 -1.6233 -0.2338 H 1 UNK 0.0281
69 C22 7.0609 0.8678 0.2128 C.3 1 UNK 0.1295
70 H41 6.3039 1.0792 0.9389 H 1 UNK 0.0751
71 H42 7.9282 0.4785 0.7038 H 1 UNK 0.0751
72 C23 7.4321 2.1646 -0.5337 C.3 1 UNK 0.0049
73 H43 6.6304 2.8608 -0.4019 H 1 UNK 0.0849
74 H44 7.5827 1.9359 -1.5681 H 1 UNK 0.0849
75 N2 8.6598 2.7814 -0.0002 N.4 1 UNK 0.2451
76 C24 8.4517 3.1469 1.4156 C.3 1 UNK -0.0329
77 H45 8.1808 2.2581 1.9462 H 1 UNK 0.0812
78 H46 9.3568 3.5704 1.7980 H 1 UNK 0.0812
79 C25 7.3101 4.1703 1.5960 C.3 1 UNK -0.0244
80 H47 6.4019 3.7647 1.2017 H 1 UNK 0.0281
81 H48 7.1832 4.3833 2.6369 H 1 UNK 0.0281
82 H49 7.5539 5.0722 1.0745 H 1 UNK 0.0281
83 C26 9.7479 1.7934 -0.1325 C.3 1 UNK -0.0329
84 H50 9.3893 0.8694 0.2707 H 1 UNK 0.0812
85 H51 10.0051 1.7072 -1.1676 H 1 UNK 0.0812
86 C27 11.0162 2.1770 0.6576 C.3 1 UNK -0.0244
87 H52 10.7711 2.2891 1.6931 H 1 UNK 0.0281
88 H53 11.7519 1.4080 0.5464 H 1 UNK 0.0281
89 H54 11.4053 3.1000 0.2813 H 1 UNK 0.0281
90 C28 8.9451 3.9653 -0.8353 C.3 1 UNK -0.0329
91 H55 9.2217 3.6081 -1.8052 H 1 UNK 0.0812
92 H56 8.0689 4.5787 -0.8645 H 1 UNK 0.0812
93 C29 10.1208 4.8167 -0.3116 C.3 1 UNK -0.0244
94 H57 11.0013 4.2115 -0.2533 H 1 UNK 0.0281
95 H58 10.2939 5.6348 -0.9792 H 1 UNK 0.0281
96 H59 9.8824 5.1942 0.6608 H 1 UNK 0.0281
@<TRIPOS>BOND
1 1 69 1
2 2 1 1
3 40 41 1
4 39 40 1
5 10 11 1
6 3 10 1
7 72 75 1
8 75 90 1
9 75 83 1
10 75 76 1
11 44 47 1
12 47 62 1
13 47 55 1
14 47 48 1
15 14 17 1
16 17 32 1
17 17 25 1
18 17 18 1
19 69 72 1
20 41 44 1
21 11 14 1
22 90 93 1
23 83 86 1
24 62 65 1
25 55 58 1
26 32 35 1
27 25 28 1
28 2 39 ar
29 2 3 ar
30 39 8 ar
31 3 4 ar
32 8 6 ar
33 4 6 ar
34 18 21 1
35 76 79 1
36 48 51 1
37 72 74 1
38 72 73 1
39 44 46 1
40 44 45 1
41 14 16 1
42 14 15 1
43 69 71 1
44 69 70 1
45 90 92 1
46 90 91 1
47 83 85 1
48 83 84 1
49 41 43 1
50 41 42 1
51 11 13 1
52 11 12 1
53 62 64 1
54 62 63 1
55 55 57 1
56 55 56 1
57 32 34 1
58 32 33 1
59 25 27 1
60 25 26 1
61 93 96 1
62 93 95 1
63 93 94 1
64 86 89 1
65 86 88 1
66 86 87 1
67 65 68 1
68 65 67 1
69 65 66 1
70 58 61 1
71 58 60 1
72 58 59 1
73 35 38 1
74 35 37 1
75 35 36 1
76 28 31 1
77 28 30 1
78 28 29 1
79 8 9 1
80 4 5 1
81 6 7 1
82 18 20 1
83 18 19 1
84 21 24 1
85 21 23 1
86 21 22 1
87 76 78 1
88 76 77 1
89 79 82 1
90 79 81 1
91 79 80 1
92 48 50 1
93 48 49 1
94 51 54 1
95 51 53 1
96 51 52 1
@<TRIPOS>MOLECULE
FDBD00357
27 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br 0.5283 -2.8869 -0.0896 Br 1 UNK -0.0446
2 N -3.9746 -0.8927 0.2675 N.pl3 1 UNK -0.2350
3 N1 -1.6747 -0.7438 0.4136 N.pl3 1 UNK -0.2052
4 N2 -3.0030 1.0405 -0.4174 N.2 1 UNK -0.1140
5 N3 3.0848 -1.2272 -0.2354 N.ar 1 UNK -0.2507
6 N4 3.3846 1.5240 0.0115 N.ar 1 UNK -0.2519
7 C -5.1257 -0.1447 -0.1369 C.3 1 UNK 0.0920
8 C1 -4.4807 1.1680 -0.5994 C.3 1 UNK 0.1328
9 C2 -2.8394 -0.1630 0.0780 C.cat 1 UNK 0.3694
10 C3 -0.3771 -0.1962 0.3082 C.ar 1 UNK 0.1078
11 C4 0.7446 -0.9926 0.0843 C.ar 1 UNK 0.0815
12 C5 2.0181 -0.4379 -0.0191 C.ar 1 UNK 0.1062
13 C6 -0.2275 1.1771 0.4312 C.ar 1 UNK -0.0220
14 C7 2.1698 0.9553 0.1058 C.ar 1 UNK 0.0905
15 C8 1.0425 1.7422 0.3294 C.ar 1 UNK -0.0311
16 C9 4.2911 -0.6390 -0.3267 C.ar 1 UNK 0.0464
17 C10 4.4389 0.7170 -0.2049 C.ar 1 UNK 0.0464
18 H -3.9994 -1.8070 0.6318 H 1 UNK 0.2445
19 H1 -1.7329 -1.6577 0.7751 H 1 UNK 0.2512
20 H2 -5.7968 0.0150 0.6811 H 1 UNK 0.0665
21 H3 -5.7232 -0.6269 -0.8822 H 1 UNK 0.0665
22 H4 -4.7067 1.3409 -1.6309 H 1 UNK 0.0723
23 H5 -4.8577 1.9908 -0.0287 H 1 UNK 0.0723
24 H6 -1.0510 1.7766 0.5970 H 1 UNK 0.0651
25 H7 1.1498 2.7645 0.4216 H 1 UNK 0.0640
26 H8 5.1252 -1.2236 -0.4925 H 1 UNK 0.0845
27 H9 5.3817 1.1297 -0.2810 H 1 UNK 0.0845
@<TRIPOS>BOND
1 1 11 1
2 2 7 1
3 2 9 1
4 3 9 1
5 3 10 1
6 4 8 1
7 4 9 2
8 5 12 ar
9 5 16 ar
10 6 14 ar
11 6 17 ar
12 7 8 1
13 10 11 ar
14 10 13 ar
15 11 12 ar
16 12 14 ar
17 13 15 ar
18 14 15 ar
19 16 17 ar
20 2 18 1
21 3 19 1
22 7 20 1
23 7 21 1
24 8 22 1
25 8 23 1
26 13 24 1
27 15 25 1
28 16 26 1
29 17 27 1
@<TRIPOS>MOLECULE
FDBD00358
46 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 1.7543 -1.4304 -2.6861 Cl 1 UNK -0.0828
2 Cl1 2.4437 -1.2622 2.7499 Cl 1 UNK -0.0828
3 S -1.3230 0.8795 -1.5973 S.3 1 UNK -0.1275
4 O -1.7573 0.3238 2.7519 O.2 1 UNK -0.2734
5 O1 -5.3728 -1.0327 -0.0333 O.co2 1 UNK -0.5478
6 O2 -5.1784 0.9148 1.1351 O.co2 1 UNK -0.5478
7 O3 1.4968 2.8642 -0.5342 O.2 1 UNK -0.2700
8 O4 4.9796 0.4906 -0.3907 O.2 1 UNK -0.3586
9 N -2.5706 1.0770 0.6683 N.am 1 UNK -0.2761
10 N1 0.6038 1.1885 0.7731 N.am 1 UNK -0.2976
11 N2 4.3114 -0.7215 -0.2674 N.ar 1 UNK -0.0772
12 C -1.6840 1.9220 -0.1372 C.3 1 UNK 0.1003
13 C1 -2.9993 0.0752 -1.4856 C.3 1 UNK 0.0366
14 C2 -3.2508 -0.0338 0.0338 C.3 1 UNK 0.0807
15 C3 -0.6794 1.8605 1.0216 C.3 1 UNK 0.1279
16 C4 -1.7225 0.9759 1.7330 C.2 1 UNK 0.2401
17 C5 -4.0007 0.9650 -2.2347 C.3 1 UNK -0.0486
18 C6 -2.9330 -1.3056 -2.1405 C.3 1 UNK -0.0486
19 C7 -4.6855 0.0306 0.4506 C.2 1 UNK 0.0635
20 C8 1.6177 1.7591 -0.0062 C.2 1 UNK 0.2502
21 C9 2.8548 0.9778 -0.1375 C.ar 1 UNK 0.1061
22 C10 3.0253 -0.3934 -0.1153 C.ar 1 UNK 0.1285
23 C11 4.0831 1.5068 -0.3097 C.ar 1 UNK 0.1469
24 C12 2.0280 -1.4193 0.0432 C.ar 1 UNK 0.0410
25 C13 4.6296 2.8661 -0.4225 C.3 1 UNK -0.0029
26 C14 1.3910 -1.9574 -1.0776 C.ar 1 UNK 0.0517
27 C15 1.6931 -1.8816 1.3182 C.ar 1 UNK 0.0517
28 C16 0.4251 -2.9519 -0.9243 C.ar 1 UNK -0.0427
29 C17 0.7271 -2.8761 1.4714 C.ar 1 UNK -0.0427
30 C18 0.0930 -3.4113 0.3501 C.ar 1 UNK -0.0590
31 H 0.7568 0.3010 1.1707 H 1 UNK 0.1499
32 H1 -1.8852 2.8884 -0.5500 H 1 UNK 0.0640
33 H2 -2.8924 -0.9985 0.3269 H 1 UNK 0.0576
34 H3 -0.2661 2.7548 1.4391 H 1 UNK 0.0622
35 H4 -4.0399 1.9278 -1.7695 H 1 UNK 0.0244
36 H5 -4.9707 0.5143 -2.2041 H 1 UNK 0.0244
37 H6 -3.6896 1.0732 -3.2528 H 1 UNK 0.0244
38 H7 -2.2329 -1.9180 -1.6116 H 1 UNK 0.0244
39 H8 -2.6194 -1.2029 -3.1583 H 1 UNK 0.0244
40 H9 -3.9004 -1.7618 -2.1097 H 1 UNK 0.0244
41 H10 5.6901 2.8143 -0.5548 H 1 UNK 0.0309
42 H11 4.4078 3.4148 0.4689 H 1 UNK 0.0309
43 H12 4.1889 3.3590 -1.2637 H 1 UNK 0.0309
44 H13 -0.0439 -3.3479 -1.7539 H 1 UNK 0.0632
45 H14 0.4815 -3.2160 2.4144 H 1 UNK 0.0632
46 H15 -0.6217 -4.1471 0.4634 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 26 1
2 2 27 1
3 3 12 1
4 3 13 1
5 4 16 2
6 5 19 ar
7 6 19 ar
8 7 20 2
9 8 11 ar
10 8 23 ar
11 9 12 1
12 9 14 1
13 9 16 am
14 10 15 1
15 10 20 am
16 11 22 ar
17 12 15 1
18 13 14 1
19 13 17 1
20 13 18 1
21 14 19 1
22 15 16 1
23 20 21 1
24 21 22 ar
25 21 23 ar
26 22 24 1
27 23 25 1
28 24 26 ar
29 24 27 ar
30 26 28 ar
31 27 29 ar
32 28 30 ar
33 29 30 ar
34 10 31 1
35 12 32 1
36 14 33 1
37 15 34 1
38 17 35 1
39 17 36 1
40 17 37 1
41 18 38 1
42 18 39 1
43 18 40 1
44 25 41 1
45 25 42 1
46 25 43 1
47 28 44 1
48 29 45 1
49 30 46 1
@<TRIPOS>MOLECULE
FDBD00359
63 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.4225 -0.3203 -2.1181 O.3 1 UNK -0.4855
2 O1 -5.1989 1.1389 2.7867 O.2 1 UNK -0.2974
3 O2 -0.7808 -0.2158 2.7113 O.3 1 UNK -0.5064
4 C -3.4139 0.3127 -0.8245 C.3 1 UNK 0.0062
5 C1 -2.5893 0.4371 0.4797 C.3 1 UNK 0.0042
6 C2 -2.5261 0.6075 -2.0615 C.3 1 UNK 0.1085
7 C3 -4.6782 1.1844 -0.7182 C.3 1 UNK -0.0394
8 C4 -3.4335 -0.0415 1.6725 C.3 1 UNK 0.0132
9 C5 -1.2682 -0.2864 0.3260 C.ar 1 UNK 0.0395
10 C6 -5.5542 0.7534 0.4514 C.3 1 UNK 0.0062
11 C7 -0.7778 -0.6099 -0.9465 C.ar 1 UNK 0.1285
12 C8 -4.7529 0.6972 1.7284 C.2 1 UNK 0.1340
13 C9 -3.3058 0.3503 -3.3638 C.3 1 UNK -0.0249
14 C10 -1.9631 2.0375 -2.1206 C.3 1 UNK -0.0249
15 C11 -0.4722 -0.6007 1.4404 C.ar 1 UNK 0.1241
16 C12 2.5031 -2.3205 -0.1371 C.3 1 UNK -0.0096
17 C13 1.2014 -1.6122 0.0252 C.ar 1 UNK -0.0348
18 C14 0.4404 -1.2842 -1.0930 C.ar 1 UNK -0.0157
19 C15 0.7484 -1.2631 1.2923 C.ar 1 UNK -0.0160
20 C16 3.7138 -1.5426 0.5180 C.3 1 UNK -0.0439
21 C17 2.9147 -2.6458 -1.6150 C.3 1 UNK -0.0558
22 C18 2.4445 -3.7168 0.5691 C.3 1 UNK -0.0558
23 C19 3.9819 -0.1597 -0.0963 C.3 1 UNK -0.0523
24 C20 5.1892 0.5526 0.5256 C.3 1 UNK -0.0530
25 C21 5.4471 1.9410 -0.0645 C.3 1 UNK -0.0533
26 C22 6.6551 2.6070 0.5958 C.3 1 UNK -0.0559
27 C23 6.8978 4.0000 0.0368 C.3 1 UNK -0.0653
28 H -1.5850 0.2336 2.8825 H 1 UNK 0.2921
29 H1 -3.7548 -0.6923 -0.9614 H 1 UNK 0.0345
30 H2 -2.3434 1.4595 0.6776 H 1 UNK 0.0359
31 H3 -5.2395 1.0955 -1.6248 H 1 UNK 0.0273
32 H4 -4.3757 2.1979 -0.5566 H 1 UNK 0.0273
33 H5 -2.8931 0.1368 2.5786 H 1 UNK 0.0348
34 H6 -3.6305 -1.0867 1.5556 H 1 UNK 0.0348
35 H7 -5.9588 -0.2161 0.2481 H 1 UNK 0.0342
36 H8 -6.3417 1.4678 0.5717 H 1 UNK 0.0342
37 H9 -3.7091 -0.6407 -3.3483 H 1 UNK 0.0268
38 H10 -2.6469 0.4541 -4.2004 H 1 UNK 0.0268
39 H11 -4.1033 1.0587 -3.4478 H 1 UNK 0.0268
40 H12 -1.4151 2.2424 -1.2247 H 1 UNK 0.0268
41 H13 -2.7695 2.7348 -2.2128 H 1 UNK 0.0268
42 H14 -1.3130 2.1302 -2.9654 H 1 UNK 0.0268
43 H15 0.7758 -1.5394 -2.0350 H 1 UNK 0.0657
44 H16 1.3144 -1.4935 2.1239 H 1 UNK 0.0657
45 H17 4.5959 -2.1372 0.4032 H 1 UNK 0.0274
46 H18 3.4544 -1.3781 1.5430 H 1 UNK 0.0274
47 H19 2.9790 -1.7367 -2.1757 H 1 UNK 0.0238
48 H20 2.1803 -3.2863 -2.0570 H 1 UNK 0.0238
49 H21 3.8656 -3.1363 -1.6207 H 1 UNK 0.0238
50 H22 2.1675 -3.5866 1.5944 H 1 UNK 0.0238
51 H23 3.4056 -4.1840 0.5159 H 1 UNK 0.0238
52 H24 1.7204 -4.3340 0.0796 H 1 UNK 0.0238
53 H25 3.1151 0.4507 0.0483 H 1 UNK 0.0266
54 H26 4.1995 -0.3087 -1.1333 H 1 UNK 0.0266
55 H27 6.0583 -0.0507 0.3654 H 1 UNK 0.0265
56 H28 4.9754 0.6865 1.5654 H 1 UNK 0.0265
57 H29 4.5830 2.5525 0.0913 H 1 UNK 0.0265
58 H30 5.6492 1.8327 -1.1096 H 1 UNK 0.0265
59 H31 7.5227 2.0059 0.4203 H 1 UNK 0.0263
60 H32 6.4587 2.6953 1.6439 H 1 UNK 0.0263
61 H33 7.0966 3.9336 -1.0125 H 1 UNK 0.0230
62 H34 7.7375 4.4416 0.5316 H 1 UNK 0.0230
63 H35 6.0302 4.6051 0.1979 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 6 1
2 1 11 1
3 2 12 2
4 3 15 1
5 4 5 1
6 4 6 1
7 4 7 1
8 5 8 1
9 5 9 1
10 6 13 1
11 6 14 1
12 7 10 1
13 8 12 1
14 9 11 ar
15 9 15 ar
16 10 12 1
17 11 18 ar
18 15 19 ar
19 16 17 1
20 16 20 1
21 16 21 1
22 16 22 1
23 17 18 ar
24 17 19 ar
25 20 23 1
26 23 24 1
27 24 25 1
28 25 26 1
29 26 27 1
30 3 28 1
31 4 29 1
32 5 30 1
33 7 31 1
34 7 32 1
35 8 33 1
36 8 34 1
37 10 35 1
38 10 36 1
39 13 37 1
40 13 38 1
41 13 39 1
42 14 40 1
43 14 41 1
44 14 42 1
45 18 43 1
46 19 44 1
47 20 45 1
48 20 46 1
49 21 47 1
50 21 48 1
51 21 49 1
52 22 50 1
53 22 51 1
54 22 52 1
55 23 53 1
56 23 54 1
57 24 55 1
58 24 56 1
59 25 57 1
60 25 58 1
61 26 59 1
62 26 60 1
63 27 61 1
64 27 62 1
65 27 63 1
@<TRIPOS>MOLECULE
FDBD00360
54 56 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 F 8.0957 1.8365 0.4186 F 1 UNK -0.2396
2 O 3.2809 3.1033 0.0352 O.2 1 UNK -0.2960
3 O1 0.0138 2.2468 -1.1628 O.co2 1 UNK -0.5489
4 O2 0.6015 2.3305 0.9803 O.co2 1 UNK -0.5489
5 N 8.2109 -0.9772 0.1235 N.4 1 UNK 0.2470
6 N1 10.5998 -2.5051 -0.3626 N.4 1 UNK 0.2405
7 N2 3.2588 -0.9001 0.0513 N.4 1 UNK 0.2386
8 C 8.1430 -2.3639 -0.3715 C.3 1 UNK 0.0098
9 C1 9.4256 -0.3434 -0.4175 C.3 1 UNK 0.0098
10 C2 9.3712 -3.1502 0.1284 C.3 1 UNK 0.0092
11 C3 10.6698 -1.1038 0.0828 C.3 1 UNK 0.0092
12 C4 7.0080 -0.2057 -0.2456 C.3 1 UNK 0.0165
13 C5 4.4961 -0.1556 0.3588 C.3 1 UNK -0.0058
14 C6 5.7312 -1.0299 0.0437 C.3 1 UNK 0.0367
15 C7 11.7712 -3.2372 0.1391 C.3 1 UNK -0.0427
16 C8 6.9382 1.1313 0.5261 C.3 1 UNK 0.1442
17 C9 4.5684 1.1552 -0.4550 C.3 1 UNK 0.0641
18 C10 5.7864 2.0010 -0.0208 C.3 1 UNK -0.0017
19 C11 3.1825 -2.1405 0.8387 C.3 1 UNK -0.0345
20 C12 3.2885 1.9260 -0.2881 C.2 1 UNK 0.1554
21 C13 2.0563 -0.1054 0.3522 C.3 1 UNK -0.0166
22 C14 2.0187 1.1588 -0.5276 C.3 1 UNK 0.0970
23 C15 3.6661 -3.3292 -0.0129 C.3 1 UNK -0.0245
24 C16 0.7927 1.9696 -0.2125 C.2 1 UNK 0.0571
25 H 8.2499 -0.9902 1.1427 H 1 UNK 0.2042
26 H1 10.5894 -2.5213 -1.3824 H 1 UNK 0.2035
27 H2 3.2909 -1.1114 -0.9460 H 1 UNK 0.2037
28 H3 8.1334 -2.3603 -1.4415 H 1 UNK 0.0868
29 H4 7.2505 -2.8286 -0.0077 H 1 UNK 0.0868
30 H5 9.4735 0.6738 -0.0889 H 1 UNK 0.0868
31 H6 9.3965 -0.3724 -1.4867 H 1 UNK 0.0868
32 H7 9.3768 -3.1605 1.1983 H 1 UNK 0.0868
33 H8 9.3249 -4.1546 -0.2376 H 1 UNK 0.0868
34 H9 11.5514 -0.6465 -0.3154 H 1 UNK 0.0868
35 H10 10.7026 -1.0703 1.1518 H 1 UNK 0.0868
36 H11 7.0700 0.0070 -1.2924 H 1 UNK 0.0882
37 H12 4.4874 0.0898 1.4002 H 1 UNK 0.0860
38 H13 5.9204 -1.6653 0.8835 H 1 UNK 0.0376
39 H14 5.5069 -1.5871 -0.8418 H 1 UNK 0.0376
40 H15 11.7742 -3.2152 1.2089 H 1 UNK 0.0778
41 H16 12.6641 -2.7772 -0.2296 H 1 UNK 0.0778
42 H17 11.7281 -4.2522 -0.1967 H 1 UNK 0.0778
43 H18 6.7724 0.8918 1.5557 H 1 UNK 0.0709
44 H19 4.6922 0.9169 -1.4907 H 1 UNK 0.0434
45 H20 6.1424 2.5513 -0.8666 H 1 UNK 0.0304
46 H21 5.4681 2.6543 0.7645 H 1 UNK 0.0304
47 H22 2.1696 -2.3082 1.1402 H 1 UNK 0.0812
48 H23 3.8055 -2.0489 1.7038 H 1 UNK 0.0812
49 H24 2.0715 0.1818 1.3828 H 1 UNK 0.0825
50 H25 1.1879 -0.6969 0.1500 H 1 UNK 0.0825
51 H26 1.9593 0.9056 -1.5655 H 1 UNK 0.0491
52 H27 3.0449 -3.4235 -0.8790 H 1 UNK 0.0281
53 H28 3.6109 -4.2279 0.5652 H 1 UNK 0.0281
54 H29 4.6784 -3.1620 -0.3165 H 1 UNK 0.0281
@<TRIPOS>BOND
1 16 1 1
2 20 2 2
3 24 3 ar
4 24 4 ar
5 5 8 1
6 5 9 1
7 12 5 1
8 10 6 1
9 11 6 1
10 6 15 1
11 7 13 1
12 7 19 1
13 21 7 1
14 8 10 1
15 9 11 1
16 14 12 1
17 16 12 1
18 13 14 1
19 17 13 1
20 18 16 1
21 17 18 1
22 20 17 1
23 19 23 1
24 22 20 1
25 22 21 1
26 22 24 1
27 5 25 1
28 6 26 1
29 7 27 1
30 8 28 1
31 8 29 1
32 9 30 1
33 9 31 1
34 10 32 1
35 10 33 1
36 11 34 1
37 11 35 1
38 12 36 1
39 13 37 1
40 14 38 1
41 14 39 1
42 15 40 1
43 15 41 1
44 15 42 1
45 16 43 1
46 17 44 1
47 18 45 1
48 18 46 1
49 19 47 1
50 19 48 1
51 21 49 1
52 21 50 1
53 22 51 1
54 23 52 1
55 23 53 1
56 23 54 1
@<TRIPOS>MOLECULE
FDBD00361
33 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 2.7041 -0.0100 0.0031 N.pl3 1 UNK -0.3056
2 N1 -1.3657 -2.3397 -0.0039 N.pl3 1 UNK -0.3056
3 N2 -1.3484 2.3495 0.0030 N.pl3 1 UNK -0.3056
4 N3 0.6848 -1.2023 0.0006 N.ar 1 UNK -0.1807
5 N4 0.6936 1.1972 0.0040 N.ar 1 UNK -0.1807
6 N5 -1.3888 0.0051 0.0008 N.ar 1 UNK -0.1807
7 C 1.3093 -0.0048 0.0027 C.ar 1 UNK 0.2232
8 C1 -0.6554 -1.1197 -0.0004 C.ar 1 UNK 0.2232
9 C2 -0.6472 1.1244 0.0027 C.ar 1 UNK 0.2232
10 C3 3.4490 -1.2625 0.0015 C.3 1 UNK 0.0031
11 C4 3.4583 1.2371 -0.0087 C.3 1 UNK 0.0031
12 C5 -0.6544 -3.6017 -0.0063 C.3 1 UNK 0.0031
13 C6 -2.8145 -2.3438 0.0088 C.3 1 UNK 0.0031
14 C7 -0.6276 3.6063 0.0045 C.3 1 UNK 0.0031
15 C8 -2.7970 2.3647 -0.0124 C.3 1 UNK 0.0031
16 H 2.7643 -2.0847 0.0110 H 1 UNK 0.0428
17 H1 4.0726 -1.3077 0.8698 H 1 UNK 0.0428
18 H2 4.0570 -1.3148 -0.8774 H 1 UNK 0.0428
19 H3 2.7797 2.0644 -0.0060 H 1 UNK 0.0428
20 H4 4.0666 1.2777 -0.8880 H 1 UNK 0.0428
21 H5 4.0823 1.2848 0.8592 H 1 UNK 0.0428
22 H6 0.3995 -3.4171 -0.0161 H 1 UNK 0.0428
23 H7 -0.9263 -4.1627 -0.8759 H 1 UNK 0.0428
24 H8 -0.9110 -4.1574 0.8713 H 1 UNK 0.0428
25 H9 -3.1740 -1.3360 0.0089 H 1 UNK 0.0428
26 H10 -3.1621 -2.8466 0.8871 H 1 UNK 0.0428
27 H11 -3.1774 -2.8519 -0.8602 H 1 UNK 0.0428
28 H12 0.4249 3.4138 0.0166 H 1 UNK 0.0428
29 H13 -0.8969 4.1709 0.8726 H 1 UNK 0.0428
30 H14 -0.8784 4.1624 -0.8746 H 1 UNK 0.0428
31 H15 -3.1643 1.3597 -0.0114 H 1 UNK 0.0428
32 H16 -3.1391 2.8686 -0.8922 H 1 UNK 0.0428
33 H17 -3.1576 2.8771 0.8550 H 1 UNK 0.0428
@<TRIPOS>BOND
1 1 7 1
2 1 10 1
3 1 11 1
4 2 8 1
5 2 12 1
6 2 13 1
7 3 9 1
8 3 14 1
9 3 15 1
10 4 7 ar
11 4 8 ar
12 5 7 ar
13 5 9 ar
14 6 8 ar
15 6 9 ar
16 10 16 1
17 10 17 1
18 10 18 1
19 11 19 1
20 11 20 1
21 11 21 1
22 12 22 1
23 12 23 1
24 12 24 1
25 13 25 1
26 13 26 1
27 13 27 1
28 14 28 1
29 14 29 1
30 14 30 1
31 15 31 1
32 15 32 1
33 15 33 1
@<TRIPOS>MOLECULE
FDBD00362
39 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 4.4594 0.7468 -0.3136 S.O2 1 UNK 0.0403
2 O -2.4475 -2.0677 0.7575 O.3 1 UNK -0.3819
3 O1 5.8862 0.5878 -0.1028 O.2 1 UNK -0.1555
4 O2 3.9134 0.7923 -1.6557 O.2 1 UNK -0.1555
5 N -4.1350 -0.0697 -0.4462 N.4 1 UNK 0.2308
6 N1 3.6338 -0.4196 0.6476 N.pl3 1 UNK -0.2209
7 C -1.9515 -1.1872 -0.2498 C.3 1 UNK 0.1197
8 C1 -2.7145 0.1428 -0.2161 C.3 1 UNK -0.0026
9 C2 -4.8607 1.1992 -0.4114 C.3 1 UNK -0.0283
10 C3 -0.4713 -0.9830 -0.0122 C.ar 1 UNK -0.0140
11 C4 0.4325 -1.4168 -0.9664 C.ar 1 UNK -0.0541
12 C5 -0.0528 -0.3679 1.1551 C.ar 1 UNK -0.0541
13 C6 -4.6791 1.8754 0.9446 C.3 1 UNK -0.0219
14 C7 -6.3363 0.9484 -0.7054 C.3 1 UNK -0.0219
15 C8 2.2369 -0.6114 0.4238 C.ar 1 UNK 0.0477
16 C9 1.7971 -1.2297 -0.7467 C.ar 1 UNK -0.0390
17 C10 1.3119 -0.1806 1.3749 C.ar 1 UNK -0.0390
18 C11 3.9775 2.2410 0.5227 C.3 1 UNK 0.0736
19 H -3.3972 -2.2115 0.6222 H 1 UNK 0.2105
20 H1 -4.5030 -0.6857 0.2788 H 1 UNK 0.2017
21 H2 -4.2581 -0.4923 -1.3663 H 1 UNK 0.2017
22 H3 4.1122 -0.9400 1.3328 H 1 UNK 0.1733
23 H4 -2.0978 -1.6101 -1.2217 H 1 UNK 0.0698
24 H5 -2.5790 0.6006 0.7415 H 1 UNK 0.0843
25 H6 -2.3331 0.7763 -0.9895 H 1 UNK 0.0843
26 H7 -4.4685 1.8555 -1.1600 H 1 UNK 0.0845
27 H8 0.1006 -1.8734 -1.8304 H 1 UNK 0.0622
28 H9 -0.7424 -0.0516 1.8546 H 1 UNK 0.0622
29 H10 -5.0637 1.2397 1.7145 H 1 UNK 0.0284
30 H11 -5.2078 2.8056 0.9529 H 1 UNK 0.0284
31 H12 -3.6385 2.0550 1.1171 H 1 UNK 0.0284
32 H13 -6.7414 0.2927 0.0368 H 1 UNK 0.0284
33 H14 -6.4362 0.4989 -1.6713 H 1 UNK 0.0284
34 H15 -6.8664 1.8777 -0.6879 H 1 UNK 0.0284
35 H16 2.4815 -1.5487 -1.4502 H 1 UNK 0.0637
36 H17 1.6372 0.2766 2.2410 H 1 UNK 0.0637
37 H18 4.4213 3.0827 0.0332 H 1 UNK 0.0482
38 H19 4.3094 2.2037 1.5392 H 1 UNK 0.0482
39 H20 2.9119 2.3354 0.4987 H 1 UNK 0.0482
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 6 1
4 1 18 1
5 2 7 1
6 5 8 1
7 5 9 1
8 6 15 1
9 7 8 1
10 7 10 1
11 9 13 1
12 9 14 1
13 10 11 ar
14 10 12 ar
15 11 16 ar
16 12 17 ar
17 15 16 ar
18 15 17 ar
19 2 19 1
20 5 20 1
21 5 21 1
22 6 22 1
23 7 23 1
24 8 24 1
25 8 25 1
26 9 26 1
27 11 27 1
28 12 28 1
29 13 29 1
30 13 30 1
31 13 31 1
32 14 32 1
33 14 33 1
34 14 34 1
35 16 35 1
36 17 36 1
37 18 37 1
38 18 38 1
39 18 39 1
@<TRIPOS>MOLECULE
FDBD00363
60 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.4964 1.8204 1.1085 O.2 1 UNK -0.2752
2 O1 3.8622 -2.1009 -1.3970 O.2 1 UNK -0.2752
3 N 3.6732 -0.0817 -0.2355 N.am 1 UNK -0.2421
4 N1 -2.5240 -0.9008 0.0122 N.4 1 UNK 0.2375
5 N2 -5.2619 -0.0902 0.0867 N.pl3 1 UNK -0.2895
6 N3 -6.9627 1.3323 -0.7254 N.ar 1 UNK -0.2228
7 N4 -7.4998 -0.5443 0.6878 N.ar 1 UNK -0.2228
8 C 6.4504 -0.1000 0.1742 C.3 1 UNK -0.0127
9 C1 6.7803 0.7141 -1.0890 C.3 1 UNK -0.0465
10 C2 7.8567 -0.3369 0.7495 C.3 1 UNK -0.0465
11 C3 7.9245 1.6391 -0.6797 C.3 1 UNK -0.0525
12 C4 8.6094 0.9690 0.5100 C.3 1 UNK -0.0525
13 C5 5.5741 0.6685 1.1659 C.3 1 UNK 0.0306
14 C6 5.7519 -1.4190 -0.1298 C.3 1 UNK 0.0306
15 C7 4.1607 0.8783 0.6699 C.2 1 UNK 0.2223
16 C8 4.3531 -1.2335 -0.6705 C.2 1 UNK 0.2223
17 C9 2.3140 0.1131 -0.7289 C.3 1 UNK 0.0225
18 C10 1.2706 -0.5535 0.1618 C.3 1 UNK -0.0319
19 C11 -0.1567 -0.3711 -0.3646 C.3 1 UNK -0.0111
20 C12 -1.1698 -1.0788 0.5348 C.3 1 UNK -0.0317
21 C13 -2.8788 0.5231 -0.0248 C.3 1 UNK -0.0157
22 C14 -3.4936 -1.6359 0.8339 C.3 1 UNK -0.0157
23 C15 -4.2731 0.7275 -0.6226 C.3 1 UNK 0.0552
24 C16 -4.9078 -1.5040 0.2639 C.3 1 UNK 0.0552
25 C17 -6.6189 0.2437 0.0143 C.ar 1 UNK 0.2181
26 C18 -8.2790 1.6249 -0.7741 C.ar 1 UNK 0.0326
27 C19 -8.7995 -0.1941 0.5957 C.ar 1 UNK 0.0326
28 C20 -9.2519 0.8906 -0.1274 C.ar 1 UNK -0.0253
29 H -2.5495 -1.2711 -0.9379 H 1 UNK 0.2034
30 H1 5.9301 1.2839 -1.4012 H 1 UNK 0.0271
31 H2 7.0485 0.0853 -1.9121 H 1 UNK 0.0271
32 H3 8.3385 -1.1466 0.2424 H 1 UNK 0.0271
33 H4 7.8268 -0.5980 1.7867 H 1 UNK 0.0271
34 H5 7.5432 2.5979 -0.3964 H 1 UNK 0.0265
35 H6 8.6090 1.7936 -1.4875 H 1 UNK 0.0265
36 H7 9.6361 0.7700 0.2839 H 1 UNK 0.0265
37 H8 8.5906 1.5962 1.3767 H 1 UNK 0.0265
38 H9 6.0186 1.6256 1.3425 H 1 UNK 0.0364
39 H10 5.5150 0.0832 2.0597 H 1 UNK 0.0364
40 H11 5.6959 -1.9914 0.7725 H 1 UNK 0.0364
41 H12 6.3237 -1.9185 -0.8838 H 1 UNK 0.0364
42 H13 2.2425 -0.3028 -1.7122 H 1 UNK 0.0469
43 H14 2.1159 1.1646 -0.7324 H 1 UNK 0.0469
44 H15 1.3321 -0.1258 1.1407 H 1 UNK 0.0282
45 H16 1.4792 -1.6029 0.1757 H 1 UNK 0.0282
46 H17 -0.2201 -0.7799 -1.3514 H 1 UNK 0.0317
47 H18 -0.3839 0.6744 -0.3752 H 1 UNK 0.0317
48 H19 -0.9401 -2.1232 0.5715 H 1 UNK 0.0814
49 H20 -1.1175 -0.6572 1.5168 H 1 UNK 0.0814
50 H21 -2.1620 1.0466 -0.6224 H 1 UNK 0.0830
51 H22 -2.8796 0.8996 0.9768 H 1 UNK 0.0830
52 H23 -3.4792 -1.2418 1.8286 H 1 UNK 0.0830
53 H24 -3.2225 -2.6710 0.8366 H 1 UNK 0.0830
54 H25 -4.5442 1.7592 -0.5387 H 1 UNK 0.0517
55 H26 -4.2548 0.4329 -1.6511 H 1 UNK 0.0517
56 H27 -4.9531 -1.9996 -0.6833 H 1 UNK 0.0517
57 H28 -5.5992 -1.9504 0.9477 H 1 UNK 0.0517
58 H29 -8.5750 2.4447 -1.3266 H 1 UNK 0.0831
59 H30 -9.4951 -0.7705 1.0946 H 1 UNK 0.0831
60 H31 -10.2527 1.1366 -0.1810 H 1 UNK 0.0648
@<TRIPOS>BOND
1 1 15 2
2 2 16 2
3 3 15 am
4 3 16 am
5 3 17 1
6 4 20 1
7 4 21 1
8 4 22 1
9 5 23 1
10 5 24 1
11 5 25 1
12 6 25 ar
13 6 26 ar
14 7 25 ar
15 7 27 ar
16 8 9 1
17 8 10 1
18 8 13 1
19 8 14 1
20 9 11 1
21 10 12 1
22 11 12 1
23 13 15 1
24 14 16 1
25 17 18 1
26 18 19 1
27 19 20 1
28 21 23 1
29 22 24 1
30 26 28 ar
31 27 28 ar
32 4 29 1
33 9 30 1
34 9 31 1
35 10 32 1
36 10 33 1
37 11 34 1
38 11 35 1
39 12 36 1
40 12 37 1
41 13 38 1
42 13 39 1
43 14 40 1
44 14 41 1
45 17 42 1
46 17 43 1
47 18 44 1
48 18 45 1
49 19 46 1
50 19 47 1
51 20 48 1
52 20 49 1
53 21 50 1
54 21 51 1
55 22 52 1
56 22 53 1
57 23 54 1
58 23 55 1
59 24 56 1
60 24 57 1
61 26 58 1
62 27 59 1
63 28 60 1
@<TRIPOS>MOLECULE
FDBD00364
32 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.7022 -0.7143 0.4921 O.3 1 UNK -0.3835
2 O1 1.9873 1.9814 1.2190 O.3 1 UNK -0.3862
3 O2 0.1643 3.1484 -0.7015 O.3 1 UNK -0.3838
4 O3 1.7957 -3.0105 -0.2439 O.3 1 UNK -0.3894
5 O4 -4.0033 -0.4130 1.1142 O.3 1 UNK -0.3898
6 N -0.8280 -0.4497 -0.7570 N.4 1 UNK 0.2444
7 C 0.5210 -1.0183 -0.5522 C.3 1 UNK 0.0319
8 C1 1.3583 -0.2273 0.4769 C.3 1 UNK 0.1281
9 C2 1.4229 1.2617 0.1209 C.3 1 UNK 0.1171
10 C3 0.0344 1.8330 -0.1608 C.3 1 UNK 0.1231
11 C4 -0.7383 0.9613 -1.1533 C.3 1 UNK -0.0022
12 C5 0.4735 -2.5176 -0.2230 C.3 1 UNK 0.0894
13 C6 -1.7405 -0.6331 0.3711 C.3 1 UNK -0.0076
14 C7 -3.1496 -0.2020 -0.0026 C.3 1 UNK 0.0841
15 H 2.7015 -1.6584 0.7148 H 1 UNK 0.2102
16 H1 2.8713 1.6328 1.4139 H 1 UNK 0.2100
17 H2 0.6534 3.7075 -0.0778 H 1 UNK 0.2101
18 H3 1.7907 -3.9584 -0.0382 H 1 UNK 0.2097
19 H4 -4.9062 -0.1410 0.8869 H 1 UNK 0.2096
20 H5 -1.2441 -0.9861 -1.5183 H 1 UNK 0.2040
21 H6 1.0279 -0.9179 -1.4892 H 1 UNK 0.0901
22 H7 0.8864 -0.3548 1.4287 H 1 UNK 0.0678
23 H8 2.0226 1.3632 -0.7594 H 1 UNK 0.0649
24 H9 -0.5073 1.8576 0.7616 H 1 UNK 0.0674
25 H10 -1.7310 1.3505 -1.2426 H 1 UNK 0.0841
26 H11 -0.2020 0.9919 -2.0787 H 1 UNK 0.0841
27 H12 0.0470 -2.6630 0.7475 H 1 UNK 0.0614
28 H13 -0.1282 -3.0367 -0.9395 H 1 UNK 0.0614
29 H14 -1.4005 -0.0444 1.1973 H 1 UNK 0.0837
30 H15 -1.7565 -1.6697 0.6359 H 1 UNK 0.0837
31 H16 -3.1508 0.8352 -0.2655 H 1 UNK 0.0610
32 H17 -3.4956 -0.7735 -0.8384 H 1 UNK 0.0610
@<TRIPOS>BOND
1 1 8 1
2 2 9 1
3 3 10 1
4 4 12 1
5 5 14 1
6 6 7 1
7 6 11 1
8 6 13 1
9 7 8 1
10 7 12 1
11 8 9 1
12 9 10 1
13 10 11 1
14 13 14 1
15 1 15 1
16 2 16 1
17 3 17 1
18 4 18 1
19 5 19 1
20 6 20 1
21 7 21 1
22 8 22 1
23 9 23 1
24 10 24 1
25 11 25 1
26 11 26 1
27 12 27 1
28 12 28 1
29 13 29 1
30 13 30 1
31 14 31 1
32 14 32 1
@<TRIPOS>MOLECULE
FDBD00365
84 86 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 P 5.4360 2.2079 1.1241 P.3 1 UNK 0.2162
2 O -0.2244 0.8932 1.0240 O.co2 1 UNK -0.5479
3 O1 2.5065 3.1958 0.1543 O.2 1 UNK -0.2750
4 O2 1.7997 0.0246 1.3230 O.co2 1 UNK -0.5479
5 O3 6.9184 2.8116 1.1708 O.3 1 UNK -0.2860
6 O4 4.6415 2.8543 2.2051 O.2 1 UNK -0.2902
7 O5 8.9843 3.5693 0.4539 O.3 1 UNK -0.4345
8 O6 9.3723 3.6708 -1.7707 O.2 1 UNK -0.2508
9 N 2.6907 1.2188 -0.9191 N.am 1 UNK -0.2925
10 C 2.5676 -0.9174 -1.8044 C.3 1 UNK -0.0203
11 C1 2.7781 -1.9614 -0.6890 C.3 1 UNK -0.0367
12 C2 1.1490 -0.3159 -1.6896 C.3 1 UNK -0.0245
13 C3 3.5453 0.2546 -1.5821 C.3 1 UNK 0.0185
14 C4 1.6761 -3.0394 -0.7455 C.3 1 UNK -0.0499
15 C5 4.1566 -2.6332 -0.8530 C.3 1 UNK -0.0499
16 C6 1.2737 0.9411 -0.8084 C.3 1 UNK 0.0657
17 C7 1.8871 -4.0551 0.3948 C.3 1 UNK -0.0528
18 C8 4.3766 -3.6539 0.2814 C.3 1 UNK -0.0528
19 C9 3.2677 -4.7248 0.2433 C.3 1 UNK -0.0530
20 C10 3.1983 2.3557 -0.3978 C.2 1 UNK 0.2254
21 C11 0.9257 0.5889 0.6107 C.2 1 UNK 0.0622
22 C12 4.6765 2.6009 -0.4935 C.3 1 UNK 0.1011
23 C13 5.4181 0.3976 1.3979 C.3 1 UNK 0.0250
24 C14 5.9739 -0.3966 0.2037 C.3 1 UNK -0.0440
25 C15 7.8950 2.6895 0.1326 C.3 1 UNK 0.2132
26 C16 6.8784 -1.5300 0.7186 C.3 1 UNK -0.0486
27 C17 8.3737 1.2243 0.0486 C.3 1 UNK 0.0164
28 C18 7.6289 -2.1543 -0.4718 C.3 1 UNK -0.0277
29 C19 9.1792 0.9496 -1.2347 C.3 1 UNK -0.0570
30 C20 9.2066 0.8542 1.2906 C.3 1 UNK -0.0570
31 C21 8.9720 -2.6974 0.0036 C.ar 1 UNK -0.0474
32 C22 9.6728 3.9636 -0.6234 C.2 1 UNK 0.3090
33 C23 10.0639 -1.8367 0.1416 C.ar 1 UNK -0.0586
34 C24 9.1127 -4.0560 0.2991 C.ar 1 UNK -0.0586
35 C25 10.8642 4.8260 -0.3111 C.3 1 UNK 0.0422
36 C26 11.2933 -2.3300 0.5857 C.ar 1 UNK -0.0615
37 C27 10.3450 -4.5515 0.7342 C.ar 1 UNK -0.0615
38 C28 11.4337 -3.6885 0.8827 C.ar 1 UNK -0.0617
39 C29 11.5865 5.2944 -1.5895 C.3 1 UNK -0.0552
40 H 2.7162 -1.3924 -2.7516 H 1 UNK 0.0319
41 H1 2.7312 -1.4622 0.2563 H 1 UNK 0.0304
42 H2 0.4848 -1.0210 -1.2351 H 1 UNK 0.0290
43 H3 0.7536 -0.0734 -2.6538 H 1 UNK 0.0290
44 H4 4.3665 -0.0336 -0.9596 H 1 UNK 0.0467
45 H5 4.0021 0.6189 -2.4785 H 1 UNK 0.0467
46 H6 1.7217 -3.5462 -1.6868 H 1 UNK 0.0268
47 H7 0.7186 -2.5748 -0.6348 H 1 UNK 0.0268
48 H8 4.9226 -1.8872 -0.8135 H 1 UNK 0.0268
49 H9 4.1944 -3.1381 -1.7956 H 1 UNK 0.0268
50 H10 0.6410 1.7570 -1.0892 H 1 UNK 0.0562
51 H11 1.1224 -4.8023 0.3519 H 1 UNK 0.0265
52 H12 1.8401 -3.5475 1.3355 H 1 UNK 0.0265
53 H13 4.3499 -3.1484 1.2241 H 1 UNK 0.0265
54 H14 5.3281 -4.1260 0.1521 H 1 UNK 0.0265
55 H15 3.3091 -5.2455 -0.6906 H 1 UNK 0.0265
56 H16 3.4154 -5.4142 1.0482 H 1 UNK 0.0265
57 H17 5.0979 1.9746 -1.2518 H 1 UNK 0.0459
58 H18 4.8629 3.6235 -0.7473 H 1 UNK 0.0459
59 H19 4.4085 0.0891 1.5723 H 1 UNK 0.0364
60 H20 6.0486 0.1949 2.2383 H 1 UNK 0.0364
61 H21 6.5427 0.2560 -0.4251 H 1 UNK 0.0270
62 H22 5.1630 -0.8135 -0.3562 H 1 UNK 0.0270
63 H23 7.4850 2.9568 -0.8189 H 1 UNK 0.1063
64 H24 6.2799 -2.2771 1.1967 H 1 UNK 0.0269
65 H25 7.5818 -1.1385 1.4235 H 1 UNK 0.0269
66 H26 7.4991 0.6087 0.0170 H 1 UNK 0.0356
67 H27 7.7908 -1.4088 -1.2221 H 1 UNK 0.0313
68 H28 7.0462 -2.9523 -0.8824 H 1 UNK 0.0313
69 H29 10.0641 1.5511 -1.2360 H 1 UNK 0.0234
70 H30 8.5823 1.1915 -2.0891 H 1 UNK 0.0234
71 H31 9.4510 -0.0847 -1.2707 H 1 UNK 0.0234
72 H32 10.0831 1.4668 1.3278 H 1 UNK 0.0234
73 H33 9.4931 -0.1752 1.2341 H 1 UNK 0.0234
74 H34 8.6221 1.0139 2.1725 H 1 UNK 0.0234
75 H35 9.9622 -0.8350 -0.0849 H 1 UNK 0.0620
76 H36 8.3073 -4.6930 0.1961 H 1 UNK 0.0620
77 H37 11.5503 4.2642 0.2876 H 1 UNK 0.0375
78 H38 10.5176 5.6937 0.2104 H 1 UNK 0.0375
79 H39 12.0970 -1.6918 0.6943 H 1 UNK 0.0618
80 H40 10.4509 -5.5560 0.9460 H 1 UNK 0.0618
81 H41 12.3411 -4.0540 1.2115 H 1 UNK 0.0618
82 H42 11.9434 4.4427 -2.1299 H 1 UNK 0.0235
83 H43 12.4128 5.9199 -1.3234 H 1 UNK 0.0235
84 H44 10.9047 5.8458 -2.2027 H 1 UNK 0.0235
@<TRIPOS>BOND
1 1 5 1
2 1 6 2
3 22 1 1
4 1 23 1
5 21 2 ar
6 20 3 2
7 21 4 ar
8 5 25 1
9 25 7 1
10 7 32 1
11 32 8 2
12 9 13 1
13 9 16 1
14 20 9 am
15 10 11 1
16 12 10 1
17 13 10 1
18 11 14 1
19 11 15 1
20 16 12 1
21 14 17 1
22 15 18 1
23 16 21 1
24 17 19 1
25 18 19 1
26 20 22 1
27 23 24 1
28 24 26 1
29 25 27 1
30 26 28 1
31 27 29 1
32 27 30 1
33 28 31 1
34 31 33 ar
35 31 34 ar
36 32 35 1
37 33 36 ar
38 34 37 ar
39 35 39 1
40 36 38 ar
41 37 38 ar
42 10 40 1
43 11 41 1
44 12 42 1
45 12 43 1
46 13 44 1
47 13 45 1
48 14 46 1
49 14 47 1
50 15 48 1
51 15 49 1
52 16 50 1
53 17 51 1
54 17 52 1
55 18 53 1
56 18 54 1
57 19 55 1
58 19 56 1
59 22 57 1
60 22 58 1
61 23 59 1
62 23 60 1
63 24 61 1
64 24 62 1
65 25 63 1
66 26 64 1
67 26 65 1
68 27 66 1
69 28 67 1
70 28 68 1
71 29 69 1
72 29 70 1
73 29 71 1
74 30 72 1
75 30 73 1
76 30 74 1
77 33 75 1
78 34 76 1
79 35 77 1
80 35 78 1
81 36 79 1
82 37 80 1
83 38 81 1
84 39 82 1
85 39 83 1
86 39 84 1
@<TRIPOS>MOLECULE
FDBD00366
46 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.9192 0.7594 -1.9256 S.3 1 UNK -0.1310
2 S1 3.6489 -3.3993 0.5783 S.2 1 UNK -0.0604
3 O -0.0414 0.9728 2.6348 O.2 1 UNK -0.2731
4 O1 -5.4499 -0.1403 -1.0739 O.3 1 UNK -0.4603
5 O2 -3.1799 0.5502 2.8462 O.co2 1 UNK -0.5433
6 O3 -2.9000 -1.6306 2.2171 O.co2 1 UNK -0.5433
7 O4 2.9402 1.6413 1.6721 O.2 1 UNK -0.2683
8 O5 4.3627 2.5141 -0.9484 O.2 1 UNK -0.3964
9 O6 -6.9616 -1.8739 -0.8589 O.2 1 UNK -0.2512
10 N -1.3678 0.9313 0.6856 N.am 1 UNK -0.2533
11 N1 1.5479 1.3204 -0.1903 N.am 1 UNK -0.2963
12 N2 4.6423 1.1405 -0.9332 N.2 1 UNK -0.0779
13 N3 4.9796 -1.6156 -0.7373 N.ar 1 UNK -0.2233
14 N4 5.7600 -3.8344 -0.9792 N.pl3 1 UNK -0.3375
15 C -0.9867 1.7752 -0.4323 C.3 1 UNK 0.1041
16 C1 0.3494 1.9920 0.3114 C.3 1 UNK 0.1286
17 C2 -0.3323 1.2460 1.4937 C.2 1 UNK 0.2438
18 C3 -2.4744 0.1444 0.6943 C.2 1 UNK 0.0631
19 C4 -3.1498 -0.1389 -0.4449 C.2 1 UNK 0.0004
20 C5 -2.6839 0.3043 -1.8300 C.3 1 UNK 0.0219
21 C6 -4.4307 -0.9359 -0.5064 C.3 1 UNK 0.1164
22 C7 -2.8681 -0.4387 1.9856 C.2 1 UNK 0.0860
23 C8 2.7135 1.2201 0.5494 C.2 1 UNK 0.2684
24 C9 3.8112 0.4876 -0.1780 C.2 1 UNK 0.1897
25 C10 3.9655 -0.9660 -0.0609 C.ar 1 UNK 0.1067
26 C11 -6.6815 -0.7317 -1.1965 C.2 1 UNK 0.3043
27 C12 3.1423 -1.7656 0.7038 C.ar 1 UNK 0.0067
28 C13 -7.6579 0.2254 -1.8102 C.3 1 UNK 0.0332
29 C14 4.9095 -2.9018 -0.4744 C.ar 1 UNK 0.1562
30 C15 5.3119 3.1478 -1.7919 C.3 1 UNK 0.1072
31 H 1.5246 0.9235 -1.0909 H 1 UNK 0.1499
32 H1 5.6490 -4.7828 -0.7396 H 1 UNK 0.1442
33 H2 6.4869 -3.5614 -1.5844 H 1 UNK 0.1442
34 H3 -1.5286 2.6246 -0.7925 H 1 UNK 0.0644
35 H4 0.7866 2.9669 0.3696 H 1 UNK 0.0622
36 H5 -2.8593 -0.4992 -2.5145 H 1 UNK 0.0424
37 H6 -3.2391 1.1871 -2.0696 H 1 UNK 0.0424
38 H7 -4.2806 -1.8073 -1.1089 H 1 UNK 0.0746
39 H8 -4.7159 -1.2319 0.4815 H 1 UNK 0.0746
40 H9 2.3436 -1.4319 1.2657 H 1 UNK 0.0716
41 H10 -7.1672 1.1544 -2.0130 H 1 UNK 0.0342
42 H11 -8.4691 0.3910 -1.1324 H 1 UNK 0.0342
43 H12 -8.0345 -0.1859 -2.7234 H 1 UNK 0.0342
44 H13 5.1183 4.1998 -1.8195 H 1 UNK 0.0687
45 H14 5.2357 2.7451 -2.7803 H 1 UNK 0.0687
46 H15 6.2973 2.9763 -1.4119 H 1 UNK 0.0687
@<TRIPOS>BOND
1 1 15 1
2 1 20 1
3 2 27 ar
4 2 29 ar
5 3 17 2
6 4 21 1
7 4 26 1
8 5 22 ar
9 6 22 ar
10 7 23 2
11 8 12 1
12 8 30 1
13 9 26 2
14 10 15 1
15 10 17 am
16 10 18 1
17 11 16 1
18 11 23 am
19 12 24 2
20 13 25 ar
21 13 29 ar
22 14 29 1
23 15 16 1
24 16 17 1
25 18 19 2
26 18 22 1
27 19 20 1
28 19 21 1
29 23 24 1
30 24 25 1
31 25 27 ar
32 26 28 1
33 11 31 1
34 14 32 1
35 14 33 1
36 15 34 1
37 16 35 1
38 20 36 1
39 20 37 1
40 21 38 1
41 21 39 1
42 27 40 1
43 28 41 1
44 28 42 1
45 28 43 1
46 30 44 1
47 30 45 1
48 30 46 1
@<TRIPOS>MOLECULE
FDBD00367
38 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.5447 -1.8498 0.5892 O.2 1 UNK -0.2692
2 O1 -3.5683 -2.8600 0.4393 O.3 1 UNK -0.5032
3 O2 -4.8659 -0.4871 -0.1106 O.3 1 UNK -0.5018
4 O3 -2.7495 2.9856 -0.2512 O.2 1 UNK -0.3960
5 O4 -4.6739 1.9434 -0.4224 O.2 1 UNK -0.1299
6 N 3.7802 0.4415 0.2299 N.am 1 UNK -0.2975
7 N1 -3.4371 1.9379 -0.2175 N.4 1 UNK 0.0097
8 N2 1.0221 -1.0688 -2.6033 N.1 1 UNK -0.1907
9 C 5.1918 0.4450 0.5897 C.3 1 UNK 0.0121
10 C1 3.2321 1.7392 -0.1621 C.3 1 UNK 0.0121
11 C2 3.0693 -0.7591 0.2682 C.2 1 UNK 0.2569
12 C3 6.0728 0.2001 -0.6179 C.3 1 UNK -0.0493
13 C4 2.6673 2.4857 1.0287 C.3 1 UNK -0.0493
14 C5 -0.7829 -0.5150 0.5658 C.ar 1 UNK -0.0178
15 C6 1.6297 -0.7074 -0.1168 C.2 1 UNK 0.1140
16 C7 0.6674 -0.5300 0.8065 C.2 1 UNK -0.0319
17 C8 -1.4163 0.6879 0.2907 C.ar 1 UNK -0.0206
18 C9 -1.4943 -1.7047 0.6176 C.ar 1 UNK -0.0092
19 C10 -2.7924 0.7014 0.0621 C.ar 1 UNK 0.1670
20 C11 -2.8703 -1.6911 0.3889 C.ar 1 UNK 0.1611
21 C12 -3.5193 -0.4881 0.1113 C.ar 1 UNK 0.1889
22 C13 1.2926 -0.9068 -1.4865 C.1 1 UNK 0.1044
23 H -3.1239 -3.6634 0.6265 H 1 UNK 0.2923
24 H1 -5.3093 0.3169 -0.2977 H 1 UNK 0.2924
25 H2 -3.1584 3.8086 -0.4340 H 1 UNK 0.3292
26 H3 5.3687 -0.3252 1.3111 H 1 UNK 0.0462
27 H4 5.4334 1.4065 0.9922 H 1 UNK 0.0462
28 H5 2.4519 1.5852 -0.8779 H 1 UNK 0.0462
29 H6 4.0233 2.3251 -0.5812 H 1 UNK 0.0462
30 H7 5.8464 -0.7584 -1.0361 H 1 UNK 0.0245
31 H8 7.1004 0.2259 -0.3208 H 1 UNK 0.0245
32 H9 5.8939 0.9598 -1.3498 H 1 UNK 0.0245
33 H10 1.8730 1.9154 1.4632 H 1 UNK 0.0245
34 H11 2.2912 3.4350 0.7089 H 1 UNK 0.0245
35 H12 3.4387 2.6340 1.7552 H 1 UNK 0.0245
36 H13 0.9782 -0.3906 1.7807 H 1 UNK 0.0638
37 H14 -0.8742 1.5654 0.2554 H 1 UNK 0.0647
38 H15 -1.0097 -2.5923 0.8236 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 11 2
2 2 20 1
3 3 21 1
4 4 7 1
5 5 7 2
6 6 9 1
7 6 10 1
8 6 11 am
9 7 19 1
10 8 22 3
11 9 12 1
12 10 13 1
13 11 15 1
14 14 16 1
15 14 17 ar
16 14 18 ar
17 15 16 2
18 15 22 1
19 17 19 ar
20 18 20 ar
21 19 21 ar
22 20 21 ar
23 2 23 1
24 3 24 1
25 4 25 1
26 9 26 1
27 9 27 1
28 10 28 1
29 10 29 1
30 12 30 1
31 12 31 1
32 12 32 1
33 13 33 1
34 13 34 1
35 13 35 1
36 16 36 1
37 17 37 1
38 18 38 1
@<TRIPOS>MOLECULE
FDBD00368
30 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.9179 0.5315 1.0162 O.3 1 UNK -0.3144
2 C 2.1078 0.9803 0.3408 C.3 1 UNK 0.0886
3 H 2.9320 1.1487 1.0021 H 1 UNK 0.0621
4 C1 1.7880 2.3039 -0.3432 C.3 1 UNK 0.0706
5 H1 0.9779 2.1738 -1.0300 H 1 UNK 0.0583
6 H2 2.6466 2.6484 -0.8808 H 1 UNK 0.0583
7 O1 1.4340 3.2516 0.6483 O.3 1 UNK -0.3925
8 H3 1.2277 4.1000 0.2257 H 1 UNK 0.2095
9 C2 2.4910 -0.1125 -0.6492 C.3 1 UNK -0.0157
10 H4 3.2265 -0.7891 -0.2670 H 1 UNK 0.0294
11 H5 2.9212 0.3050 -1.5355 H 1 UNK 0.0294
12 C3 1.1682 -0.7776 -0.9488 C.3 1 UNK 0.0394
13 H6 0.6466 -0.3369 -1.7726 H 1 UNK 0.0357
14 H7 1.3041 -1.8038 -1.2194 H 1 UNK 0.0357
15 C4 0.4293 -0.6519 0.3715 C.3 1 UNK 0.2685
16 H8 0.6058 -1.5324 0.9532 H 1 UNK 0.1410
17 N -0.9903 -0.5506 0.2031 N.am 1 UNK -0.0494
18 C5 -1.8206 -1.6939 0.2554 C.2 1 UNK 0.6665
19 N1 -3.1862 -1.4472 0.0750 N.am 1 UNK -0.0486
20 H9 -3.7823 -2.2300 0.1077 H 1 UNK 0.4575
21 C6 -3.7898 -0.2184 -0.1449 C.2 1 UNK 0.4229
22 C7 -2.8552 0.9375 -0.1879 C.2 1 UNK 0.1266
23 C8 -3.4299 2.2977 -0.4216 C.3 1 UNK -0.0243
24 H10 -3.9352 2.3142 -1.3646 H 1 UNK 0.0283
25 H11 -4.1237 2.5307 0.3590 H 1 UNK 0.0283
26 H12 -2.6421 3.0217 -0.4264 H 1 UNK 0.0283
27 O2 -5.0002 -0.0735 -0.2948 O.2 1 UNK -0.2140
28 O3 -1.3993 -2.8368 0.4450 O.2 1 UNK -0.1526
29 C9 -1.5482 0.7051 -0.0156 C.2 1 UNK 0.1889
30 H13 -0.9091 1.5147 -0.0472 H 1 UNK 0.1379
@<TRIPOS>BOND
1 1 15 1
2 1 2 1
3 7 4 1
4 28 18 2
5 27 21 2
6 17 15 1
7 17 29 1
8 17 18 am
9 19 18 am
10 19 21 am
11 9 12 1
12 9 2 1
13 15 12 1
14 2 4 1
15 29 22 2
16 22 21 1
17 22 23 1
18 7 8 1
19 19 20 1
20 9 11 1
21 9 10 1
22 15 16 1
23 12 14 1
24 12 13 1
25 2 3 1
26 4 6 1
27 4 5 1
28 29 30 1
29 23 26 1
30 23 25 1
31 23 24 1
@<TRIPOS>MOLECULE
FDBD00369
63 67 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.7874 -1.0232 -2.5371 O.2 1 UNK -0.2747
2 O1 -8.0618 -0.0930 -0.2623 O.3 1 UNK -0.4914
3 N -0.5194 -1.6586 0.6673 N.4 1 UNK 0.2357
4 N1 1.3965 0.7579 -2.2300 N.am 1 UNK -0.3283
5 C 1.6613 -0.9111 0.4916 C.3 1 UNK 0.0260
6 C1 2.6673 -0.0537 -0.2581 C.3 1 UNK 0.1042
7 C2 1.6440 -2.3721 0.0357 C.3 1 UNK -0.0033
8 C3 0.2207 -0.4507 0.3010 C.3 1 UNK -0.0272
9 C4 0.1667 -2.7557 -0.0182 C.3 1 UNK -0.0314
10 C5 -1.9292 -1.5768 0.3162 C.3 1 UNK -0.0278
11 C6 4.1472 -0.5441 -0.0873 C.ar 1 UNK -0.0277
12 C7 2.5768 1.4267 0.2379 C.ar 1 UNK -0.0277
13 C8 2.3185 -0.1682 -1.7849 C.2 1 UNK 0.2258
14 C9 -2.6210 -0.4513 1.0862 C.3 1 UNK 0.0127
15 C10 4.4751 -1.1272 1.0946 C.ar 1 UNK -0.0572
16 C11 2.7981 2.4074 -0.6782 C.ar 1 UNK -0.0572
17 C12 4.9902 -0.3496 -1.1341 C.ar 1 UNK -0.0572
18 C13 2.2826 1.6294 1.5503 C.ar 1 UNK -0.0572
19 C14 -4.0783 -0.3706 0.7504 C.ar 1 UNK -0.0419
20 C15 5.7913 -1.5636 1.2466 C.ar 1 UNK -0.0615
21 C16 2.7173 3.7279 -0.2360 C.ar 1 UNK -0.0615
22 C17 6.3063 -0.7861 -0.9821 C.ar 1 UNK -0.0615
23 C18 2.2016 2.9499 1.9923 C.ar 1 UNK -0.0615
24 C19 -4.5019 0.4382 -0.3076 C.ar 1 UNK -0.0516
25 C20 -5.0053 -1.1167 1.4975 C.ar 1 UNK -0.0549
26 C21 6.7067 -1.3931 0.2083 C.ar 1 UNK -0.0617
27 C22 2.4189 3.9991 1.0991 C.ar 1 UNK -0.0617
28 C23 -5.8551 0.4917 -0.5864 C.ar 1 UNK -0.0023
29 C24 -6.7647 -0.2458 0.1569 C.ar 1 UNK 0.1238
30 C25 -6.5687 1.2028 -1.6692 C.3 1 UNK 0.0101
31 C26 -6.3677 -1.0618 1.1983 C.ar 1 UNK -0.0194
32 C27 -8.0014 1.0420 -1.1587 C.3 1 UNK 0.0937
33 H -0.5252 -1.7981 1.6777 H 1 UNK 0.2033
34 H1 1.1180 0.7606 -3.1743 H 1 UNK 0.1450
35 H2 1.0175 1.4157 -1.6031 H 1 UNK 0.1450
36 H3 1.9872 -0.8133 1.5061 H 1 UNK 0.0371
37 H4 2.1671 -2.9900 0.7354 H 1 UNK 0.0322
38 H5 2.1263 -2.5021 -0.9105 H 1 UNK 0.0322
39 H6 -0.0181 0.3663 0.9494 H 1 UNK 0.0818
40 H7 0.0044 -0.0863 -0.6815 H 1 UNK 0.0818
41 H8 -0.1668 -2.8365 -1.0317 H 1 UNK 0.0814
42 H9 -0.0252 -3.7048 0.4371 H 1 UNK 0.0814
43 H10 -2.4034 -2.5061 0.5535 H 1 UNK 0.0818
44 H11 -2.0085 -1.3723 -0.7311 H 1 UNK 0.0818
45 H12 -2.1547 0.4787 0.8360 H 1 UNK 0.0365
46 H13 -2.5287 -0.6548 2.1326 H 1 UNK 0.0365
47 H14 3.7798 -1.2426 1.8485 H 1 UNK 0.0621
48 H15 3.0171 2.1834 -1.6615 H 1 UNK 0.0621
49 H16 4.6706 0.1021 -2.0052 H 1 UNK 0.0621
50 H17 2.1256 0.8377 2.1934 H 1 UNK 0.0621
51 H18 6.0876 -2.0126 2.1273 H 1 UNK 0.0618
52 H19 2.8783 4.5041 -0.8967 H 1 UNK 0.0618
53 H20 6.9838 -0.6600 -1.7503 H 1 UNK 0.0618
54 H21 1.9809 3.1507 2.9802 H 1 UNK 0.0618
55 H22 -3.8236 0.9804 -0.8652 H 1 UNK 0.0624
56 H23 -4.6760 -1.7107 2.2745 H 1 UNK 0.0621
57 H24 7.6804 -1.7160 0.3207 H 1 UNK 0.0618
58 H25 2.3589 4.9760 1.4262 H 1 UNK 0.0618
59 H26 -6.4264 0.7324 -2.6197 H 1 UNK 0.0347
60 H27 -6.2531 2.2102 -1.8437 H 1 UNK 0.0347
61 H28 -7.0549 -1.6121 1.7368 H 1 UNK 0.0654
62 H29 -8.2966 1.9275 -0.6356 H 1 UNK 0.0700
63 H30 -8.6622 0.8834 -1.9852 H 1 UNK 0.0700
@<TRIPOS>BOND
1 1 13 2
2 2 29 1
3 2 32 1
4 3 8 1
5 3 9 1
6 3 10 1
7 4 13 am
8 5 6 1
9 5 7 1
10 5 8 1
11 6 11 1
12 6 12 1
13 6 13 1
14 7 9 1
15 10 14 1
16 11 15 ar
17 11 17 ar
18 12 16 ar
19 12 18 ar
20 14 19 1
21 15 20 ar
22 16 21 ar
23 17 22 ar
24 18 23 ar
25 19 24 ar
26 19 25 ar
27 20 26 ar
28 21 27 ar
29 22 26 ar
30 23 27 ar
31 24 28 ar
32 25 31 ar
33 28 29 ar
34 28 30 1
35 29 31 ar
36 30 32 1
37 3 33 1
38 4 34 1
39 4 35 1
40 5 36 1
41 7 37 1
42 7 38 1
43 8 39 1
44 8 40 1
45 9 41 1
46 9 42 1
47 10 43 1
48 10 44 1
49 14 45 1
50 14 46 1
51 15 47 1
52 16 48 1
53 17 49 1
54 18 50 1
55 20 51 1
56 21 52 1
57 22 53 1
58 23 54 1
59 24 55 1
60 25 56 1
61 26 57 1
62 27 58 1
63 30 59 1
64 30 60 1
65 31 61 1
66 32 62 1
67 32 63 1
@<TRIPOS>MOLECULE
FDBD00370
45 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.5733 1.1048 -1.2494 O.3 1 UNK -0.4764
2 O1 2.8706 1.4889 -0.2605 O.3 1 UNK -0.3819
3 O2 -1.4839 3.2947 0.3380 O.2 1 UNK -0.2934
4 O3 -3.9470 -0.4470 -0.5476 O.3 1 UNK -0.4914
5 N 2.9881 -1.2626 -0.4685 N.4 1 UNK 0.2375
6 C 0.6891 0.5030 -0.6438 C.3 1 UNK 0.0820
7 C1 1.8193 0.7378 0.3692 C.3 1 UNK 0.1225
8 C2 2.3704 -0.6783 0.7505 C.3 1 UNK 0.0133
9 C3 -0.2549 1.6729 -0.9650 C.3 1 UNK 0.1704
10 C4 1.2628 -0.1639 -1.9164 C.3 1 UNK 0.0039
11 C5 -0.3385 -0.3970 -0.0492 C.ar 1 UNK 0.0146
12 C6 1.3513 1.5806 1.5690 C.3 1 UNK -0.0109
13 C7 1.2771 -1.5832 1.4218 C.3 1 UNK 0.0187
14 C8 2.0651 -1.4385 -1.5944 C.3 1 UNK -0.0307
15 C9 -0.1091 -1.4152 0.8564 C.ar 1 UNK -0.0343
16 C10 0.7455 2.9029 1.1010 C.3 1 UNK 0.0124
17 C11 -0.4374 2.6614 0.1907 C.2 1 UNK 0.1745
18 C12 -1.5976 -0.0407 -0.4882 C.ar 1 UNK 0.1671
19 C13 3.7561 -2.4759 -0.2113 C.3 1 UNK -0.0427
20 C14 -1.2189 -2.1586 1.2581 C.ar 1 UNK -0.0544
21 C15 -2.7035 -0.7697 -0.1163 C.ar 1 UNK 0.1618
22 C16 -2.5027 -1.8471 0.7590 C.ar 1 UNK -0.0160
23 C17 -5.0287 -1.2690 -0.1029 C.3 1 UNK 0.0790
24 H 3.2031 0.9984 -1.0284 H 1 UNK 0.2105
25 H1 3.6528 -0.5466 -0.7617 H 1 UNK 0.2034
26 H2 3.1229 -0.6002 1.5071 H 1 UNK 0.0883
27 H3 0.1772 2.2093 -1.7838 H 1 UNK 0.0824
28 H4 1.9071 0.5332 -2.4101 H 1 UNK 0.0328
29 H5 0.4396 -0.4430 -2.5404 H 1 UNK 0.0328
30 H6 2.1890 1.7836 2.2030 H 1 UNK 0.0299
31 H7 0.6041 1.0314 2.1028 H 1 UNK 0.0299
32 H8 1.2430 -1.3473 2.4649 H 1 UNK 0.0369
33 H9 1.5623 -2.5965 1.2300 H 1 UNK 0.0369
34 H10 1.3781 -2.2226 -1.3534 H 1 UNK 0.0815
35 H11 2.6523 -1.6748 -2.4571 H 1 UNK 0.0815
36 H12 1.4885 3.4602 0.5697 H 1 UNK 0.0344
37 H13 0.4115 3.4488 1.9585 H 1 UNK 0.0344
38 H14 3.0949 -3.2572 0.1005 H 1 UNK 0.0778
39 H15 4.4737 -2.2871 0.5596 H 1 UNK 0.0778
40 H16 4.2631 -2.7734 -1.1054 H 1 UNK 0.0778
41 H17 -1.1013 -2.9393 1.9227 H 1 UNK 0.0622
42 H18 -3.3096 -2.4239 1.0441 H 1 UNK 0.0655
43 H19 -5.9464 -0.9046 -0.5151 H 1 UNK 0.0660
44 H20 -5.0818 -1.2415 0.9654 H 1 UNK 0.0660
45 H21 -4.8676 -2.2762 -0.4262 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 9 1
2 1 18 1
3 2 7 1
4 3 17 2
5 4 21 1
6 4 23 1
7 5 8 1
8 5 14 1
9 5 19 1
10 6 7 1
11 6 9 1
12 6 10 1
13 6 11 1
14 7 8 1
15 7 12 1
16 8 13 1
17 9 17 1
18 10 14 1
19 11 15 ar
20 11 18 ar
21 12 16 1
22 13 15 1
23 15 20 ar
24 16 17 1
25 18 21 ar
26 20 22 ar
27 21 22 ar
28 2 24 1
29 5 25 1
30 8 26 1
31 9 27 1
32 10 28 1
33 10 29 1
34 12 30 1
35 12 31 1
36 13 32 1
37 13 33 1
38 14 34 1
39 14 35 1
40 16 36 1
41 16 37 1
42 19 38 1
43 19 39 1
44 19 40 1
45 20 41 1
46 22 42 1
47 23 43 1
48 23 44 1
49 23 45 1
@<TRIPOS>MOLECULE
FDBD00371
27 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.2167 -2.1504 1.3412 O.2 1 UNK -0.2909
2 O1 0.1495 2.5043 0.4185 O.2 1 UNK -0.2909
3 C -0.4258 0.2051 1.0676 C.3 1 UNK 0.1098
4 C1 0.4629 -1.0243 0.9517 C.2 1 UNK 0.1787
5 C2 0.4285 1.3220 0.4868 C.2 1 UNK 0.1787
6 C3 1.7028 -0.6294 0.2797 C.ar 1 UNK 0.0289
7 C4 1.6827 0.7359 0.0092 C.ar 1 UNK 0.0289
8 C5 -1.7045 0.0396 0.3269 C.ar 1 UNK -0.0294
9 C6 2.7823 -1.4211 -0.0607 C.ar 1 UNK -0.0506
10 C7 2.7412 1.3682 -0.6135 C.ar 1 UNK -0.0506
11 C8 -2.8605 0.6884 0.7686 C.ar 1 UNK -0.0575
12 C9 -1.7560 -0.7651 -0.8141 C.ar 1 UNK -0.0575
13 C10 3.8617 -0.7988 -0.6939 C.ar 1 UNK -0.0611
14 C11 3.8414 0.5825 -0.9677 C.ar 1 UNK -0.0611
15 C12 -4.0600 0.5335 0.0737 C.ar 1 UNK -0.0615
16 C13 -2.9555 -0.9198 -1.5089 C.ar 1 UNK -0.0615
17 C14 -4.1075 -0.2705 -1.0650 C.ar 1 UNK -0.0617
18 H -0.7270 0.4004 2.0756 H 1 UNK 0.0511
19 H1 2.7914 -2.4325 0.1445 H 1 UNK 0.0625
20 H2 2.7204 2.3812 -0.8095 H 1 UNK 0.0625
21 H3 -2.8268 1.2836 1.6110 H 1 UNK 0.0621
22 H4 -0.9045 -1.2462 -1.1436 H 1 UNK 0.0621
23 H5 4.6849 -1.3592 -0.9645 H 1 UNK 0.0618
24 H6 4.6499 1.0205 -1.4362 H 1 UNK 0.0618
25 H7 -4.9123 1.0138 0.4021 H 1 UNK 0.0618
26 H8 -2.9907 -1.5147 -2.3515 H 1 UNK 0.0618
27 H9 -4.9950 -0.3850 -1.5791 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 4 2
2 2 5 2
3 3 4 1
4 3 5 1
5 3 8 1
6 4 6 1
7 5 7 1
8 6 7 ar
9 6 9 ar
10 7 10 ar
11 8 11 ar
12 8 12 ar
13 9 13 ar
14 10 14 ar
15 11 15 ar
16 12 16 ar
17 13 14 ar
18 15 17 ar
19 16 17 ar
20 3 18 1
21 9 19 1
22 10 20 1
23 11 21 1
24 12 22 1
25 13 23 1
26 14 24 1
27 15 25 1
28 16 26 1
29 17 27 1
@<TRIPOS>MOLECULE
FDBD00372
31 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 2.1686 -2.7578 0.1360 F 1 UNK -0.1658
2 F1 3.4024 -1.4123 -1.0348 F 1 UNK -0.1658
3 F2 3.4234 -1.2904 1.1363 F 1 UNK -0.1658
4 O -3.4647 1.4873 0.0136 O.2 1 UNK -0.2752
5 O1 3.2519 2.6365 -0.1467 O.2 1 UNK -0.3961
6 O2 4.0203 0.5821 -0.0579 O.2 1 UNK -0.1300
7 N -2.2074 -0.4913 0.0973 N.am 1 UNK -0.2853
8 N1 3.0688 1.3979 -0.0827 N.4 1 UNK 0.0065
9 C -4.6201 -0.6271 0.1432 C.3 1 UNK 0.0303
10 C1 -0.8735 -0.0204 0.0524 C.ar 1 UNK 0.0341
11 C2 -3.3762 0.2645 0.0792 C.2 1 UNK 0.2198
12 C3 1.4830 -0.4681 0.0353 C.ar 1 UNK 0.0865
13 C4 0.1684 -0.9324 0.0799 C.ar 1 UNK -0.0266
14 C5 -5.7669 0.0758 0.8667 C.3 1 UNK -0.0544
15 C6 -5.0487 -1.0315 -1.2661 C.3 1 UNK -0.0544
16 C7 1.7367 0.9017 -0.0361 C.ar 1 UNK 0.1333
17 C8 -0.6388 1.3425 -0.0183 C.ar 1 UNK -0.0383
18 C9 0.6757 1.8070 -0.0630 C.ar 1 UNK -0.0293
19 C10 2.5971 -1.4641 0.0656 C.3 1 UNK 0.4196
20 H 4.1230 2.9803 -0.1781 H 1 UNK 0.3292
21 H1 -2.3221 -1.4678 0.1472 H 1 UNK 0.1548
22 H2 -4.3718 -1.5073 0.6986 H 1 UNK 0.0389
23 H3 -0.0257 -1.9446 0.1328 H 1 UNK 0.0642
24 H4 -6.0364 0.9621 0.3313 H 1 UNK 0.0237
25 H5 -5.4568 0.3376 1.8568 H 1 UNK 0.0237
26 H6 -6.6109 -0.5799 0.9189 H 1 UNK 0.0237
27 H7 -5.2988 -0.1559 -1.8279 H 1 UNK 0.0237
28 H8 -5.9022 -1.6742 -1.2087 H 1 UNK 0.0237
29 H9 -4.2453 -1.5477 -1.7489 H 1 UNK 0.0237
30 H10 -1.4279 2.0073 -0.0377 H 1 UNK 0.0637
31 H11 0.8633 2.8204 -0.1160 H 1 UNK 0.0641
@<TRIPOS>BOND
1 1 19 1
2 2 19 1
3 3 19 1
4 4 11 2
5 5 8 1
6 6 8 2
7 7 10 1
8 7 11 am
9 8 16 1
10 9 11 1
11 9 14 1
12 9 15 1
13 10 13 ar
14 10 17 ar
15 12 13 ar
16 12 16 ar
17 12 19 1
18 16 18 ar
19 17 18 ar
20 5 20 1
21 7 21 1
22 9 22 1
23 13 23 1
24 14 24 1
25 14 25 1
26 14 26 1
27 15 27 1
28 15 28 1
29 15 29 1
30 17 30 1
31 18 31 1
@<TRIPOS>MOLECULE
FDBD00373
44 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.7485 2.3778 -0.4371 O.2 1 UNK -0.2911
2 O1 -5.7765 -0.8666 -0.7376 O.co2 1 UNK -0.5496
3 O2 -3.6457 -1.5169 -1.1789 O.co2 1 UNK -0.5496
4 N -1.6799 0.8458 0.0772 N.4 1 UNK 0.2430
5 C -2.5625 0.0597 0.7710 C.3 1 UNK -0.0151
6 C1 -0.4393 0.5456 0.4984 C.3 1 UNK 0.0390
7 C2 -1.8354 -0.7334 1.6309 C.3 1 UNK -0.0038
8 C3 -0.4675 -0.4126 1.4477 C.3 1 UNK 0.0025
9 C4 -4.0224 0.1304 0.5547 C.3 1 UNK 0.0300
10 C5 0.7730 1.2024 -0.0353 C.2 1 UNK 0.1835
11 C6 -2.0422 1.8197 -0.9314 C.3 1 UNK -0.0421
12 C7 2.0453 0.4999 -0.0924 C.3 1 UNK 0.0231
13 C8 2.0714 -0.8850 -0.2571 C.3 1 UNK -0.0431
14 C9 3.2397 1.2115 0.0188 C.3 1 UNK -0.0431
15 C10 4.4864 -0.8466 -0.1989 C.3 1 UNK -0.0438
16 C11 3.2919 -1.5583 -0.3101 C.3 1 UNK -0.0498
17 C12 4.4602 0.5384 -0.0345 C.3 1 UNK -0.0498
18 C13 -4.4364 -0.8457 -0.5276 C.2 1 UNK 0.0471
19 C14 5.7914 -1.5661 -0.2578 C.3 1 UNK -0.0624
20 H -1.8456 1.5612 -0.6308 H 1 UNK 0.2041
21 H1 -3.5896 -0.1952 0.9292 H 1 UNK 0.0855
22 H2 0.5481 0.8855 0.2650 H 1 UNK 0.0933
23 H3 -2.0024 -1.7660 1.4057 H 1 UNK 0.0322
24 H4 -2.1314 -0.5621 2.6448 H 1 UNK 0.0322
25 H5 -0.0452 -0.0460 2.3600 H 1 UNK 0.0326
26 H6 0.1032 -1.2704 1.1589 H 1 UNK 0.0326
27 H7 -4.2883 1.1230 0.2566 H 1 UNK 0.0380
28 H8 -4.5240 -0.1230 1.4653 H 1 UNK 0.0380
29 H9 -3.0790 1.7134 -1.1737 H 1 UNK 0.0778
30 H10 -1.4524 1.6598 -1.8097 H 1 UNK 0.0778
31 H11 -1.8629 2.8055 -0.5560 H 1 UNK 0.0778
32 H12 1.7144 0.1265 -1.0390 H 1 UNK 0.0379
33 H13 1.5618 -1.0967 -1.1739 H 1 UNK 0.0272
34 H14 1.6291 -1.2485 0.6469 H 1 UNK 0.0272
35 H15 3.2090 1.7214 0.9590 H 1 UNK 0.0272
36 H16 3.2513 1.8123 -0.8666 H 1 UNK 0.0272
37 H17 4.5537 -0.9942 0.8587 H 1 UNK 0.0298
38 H18 3.3227 -2.0685 -1.2501 H 1 UNK 0.0268
39 H19 3.2801 -2.1589 0.5753 H 1 UNK 0.0268
40 H20 4.9701 0.7503 0.8820 H 1 UNK 0.0268
41 H21 4.9021 0.9018 -0.9387 H 1 UNK 0.0268
42 H22 6.1129 -1.6389 -1.2757 H 1 UNK 0.0232
43 H23 5.6760 -2.5482 0.1508 H 1 UNK 0.0232
44 H24 6.5216 -1.0274 0.3092 H 1 UNK 0.0232
@<TRIPOS>BOND
1 1 10 2
2 2 18 ar
3 3 18 ar
4 4 5 1
5 4 6 1
6 4 11 1
7 5 7 1
8 5 9 1
9 6 8 1
10 6 10 1
11 7 8 1
12 9 18 1
13 10 12 1
14 12 13 1
15 12 14 1
16 13 16 1
17 14 17 1
18 15 16 1
19 15 17 1
20 15 19 1
21 4 20 1
22 5 21 1
23 6 22 1
24 7 23 1
25 7 24 1
26 8 25 1
27 8 26 1
28 9 27 1
29 9 28 1
30 11 29 1
31 11 30 1
32 11 31 1
33 12 32 1
34 13 33 1
35 13 34 1
36 14 35 1
37 14 36 1
38 15 37 1
39 16 38 1
40 16 39 1
41 17 40 1
42 17 41 1
43 19 42 1
44 19 43 1
45 19 44 1
@<TRIPOS>MOLECULE
FDBD00374
34 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.7415 -0.8471 -0.0546 S.3 1 UNK -0.1492
2 N 4.9739 0.8242 -0.6812 N.4 1 UNK -0.2473
3 N1 -2.3670 -0.4189 0.3524 N.pl3 1 UNK -0.2742
4 N2 4.1568 -1.2409 -0.6920 N.4 1 UNK -0.2465
5 N3 -4.0366 1.1733 -0.3383 N.pl3 1 UNK -0.1777
6 N4 -4.4667 -1.1848 -0.3706 N.pl3 1 UNK -0.1160
7 N5 -2.3994 2.9999 0.1588 N.1 1 UNK -0.1538
8 C 3.4378 -0.4380 0.1396 C.3 1 UNK 0.1542
9 C1 2.2755 -1.0055 0.8867 C.3 1 UNK 0.0594
10 C2 -0.3830 -1.6218 1.1476 C.3 1 UNK 0.0247
11 C3 -1.8098 -1.7246 0.6232 C.3 1 UNK 0.0737
12 C4 3.9086 0.8388 0.1744 C.3 1 UNK 0.1423
13 C5 3.4929 2.0502 0.8982 C.3 1 UNK 0.0012
14 C6 5.0839 -0.4451 -1.1773 C.3 1 UNK 0.2427
15 C7 -3.6508 -0.2054 -0.1254 C.cat 1 UNK 0.3948
16 C8 -5.8027 -0.9036 -0.8713 C.3 1 UNK 0.0940
17 C9 -3.1549 2.1494 -0.0702 C.1 1 UNK 0.2551
18 H 5.5556 1.5877 -0.9003 H 1 UNK 0.3104
19 H1 -1.7993 0.3683 0.5176 H 1 UNK 0.2579
20 H2 4.0153 -2.1958 -0.8852 H 1 UNK 0.3104
21 H3 -4.9351 1.3926 -0.6758 H 1 UNK 0.2780
22 H4 2.4591 -2.0417 1.0803 H 1 UNK 0.0462
23 H5 2.1659 -0.4606 1.8010 H 1 UNK 0.0462
24 H6 -0.3869 -1.0352 2.0424 H 1 UNK 0.0407
25 H7 -0.0302 -2.6149 1.3324 H 1 UNK 0.0407
26 H8 -1.8081 -2.2968 -0.2809 H 1 UNK 0.0663
27 H9 -2.4103 -2.1987 1.3712 H 1 UNK 0.0663
28 H10 4.1420 2.8606 0.6397 H 1 UNK 0.0314
29 H11 3.5468 1.8722 1.9519 H 1 UNK 0.0314
30 H12 2.4875 2.2989 0.6295 H 1 UNK 0.0314
31 H13 5.8070 -0.7424 -1.8510 H 1 UNK 0.1581
32 H14 -6.3306 -1.8231 -1.0149 H 1 UNK 0.0656
33 H15 -5.7320 -0.3835 -1.8037 H 1 UNK 0.0656
34 H16 -6.3285 -0.2972 -0.1637 H 1 UNK 0.0656
@<TRIPOS>BOND
1 1 9 1
2 1 10 1
3 2 12 1
4 2 14 1
5 3 11 1
6 3 15 1
7 4 8 1
8 4 14 1
9 5 15 1
10 5 17 1
11 6 15 2
12 6 16 1
13 7 17 3
14 8 9 1
15 8 12 1
16 10 11 1
17 12 13 1
18 2 18 1
19 3 19 1
20 4 20 1
21 5 21 1
22 9 22 1
23 9 23 1
24 10 24 1
25 10 25 1
26 11 26 1
27 11 27 1
28 13 28 1
29 13 29 1
30 13 30 1
31 14 31 1
32 16 32 1
33 16 33 1
34 16 34 1
@<TRIPOS>MOLECULE
FDBD00375
50 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 9.1803 -0.0588 0.2206 Cl 1 UNK -0.0835
2 F -8.7674 1.3659 0.4286 F 1 UNK -0.2055
3 O 2.9355 1.3073 -1.2919 O.3 1 UNK -0.3836
4 O1 -3.1855 -0.6296 -1.6256 O.2 1 UNK -0.2921
5 N 0.4668 -0.3825 0.7324 N.4 1 UNK 0.2354
6 C 3.1737 0.3608 -0.2394 C.3 1 UNK 0.1005
7 C1 2.4552 -0.9541 -0.6160 C.3 1 UNK 0.0207
8 C2 2.5665 0.8940 1.0788 C.3 1 UNK 0.0207
9 C3 0.9271 -0.8337 -0.5852 C.3 1 UNK -0.0289
10 C4 1.0327 0.9277 1.0694 C.3 1 UNK -0.0289
11 C5 -0.9945 -0.3371 0.7774 C.3 1 UNK -0.0315
12 C6 4.6953 0.2547 -0.1243 C.ar 1 UNK -0.0157
13 C7 -1.5758 -1.7227 0.4890 C.3 1 UNK -0.0055
14 C8 5.3272 -0.9664 -0.3544 C.ar 1 UNK -0.0545
15 C9 5.4476 1.3792 0.2118 C.ar 1 UNK -0.0545
16 C10 -3.1067 -1.7286 0.5216 C.3 1 UNK 0.0153
17 C11 6.7146 -1.0632 -0.2481 C.ar 1 UNK -0.0430
18 C12 6.8351 1.2823 0.3180 C.ar 1 UNK -0.0430
19 C13 -3.7373 -0.8510 -0.5505 C.2 1 UNK 0.1634
20 C14 7.4685 0.0611 0.0882 C.ar 1 UNK 0.0410
21 C15 -5.0807 -0.2595 -0.2898 C.ar 1 UNK 0.0176
22 C16 -5.9585 -0.9445 0.5204 C.ar 1 UNK -0.0486
23 C17 -5.3937 0.9506 -0.8678 C.ar 1 UNK -0.0486
24 C18 -7.2149 -0.3905 0.7654 C.ar 1 UNK -0.0258
25 C19 -6.6502 1.5046 -0.6226 C.ar 1 UNK -0.0258
26 C20 -7.5608 0.8341 0.1939 C.ar 1 UNK 0.1234
27 H 1.9800 1.4199 -1.4153 H 1 UNK 0.2106
28 H1 0.7929 -1.0545 1.4270 H 1 UNK 0.2033
29 H2 2.7511 -1.7144 0.0764 H 1 UNK 0.0348
30 H3 2.7364 -1.1955 -1.6198 H 1 UNK 0.0348
31 H4 2.9272 1.8882 1.2414 H 1 UNK 0.0348
32 H5 2.8644 0.2249 1.8588 H 1 UNK 0.0348
33 H6 0.6158 -0.1275 -1.3263 H 1 UNK 0.0815
34 H7 0.5031 -1.7954 -0.7859 H 1 UNK 0.0815
35 H8 0.6856 1.2169 2.0393 H 1 UNK 0.0815
36 H9 0.7176 1.6299 0.3261 H 1 UNK 0.0815
37 H10 -1.3493 0.3549 0.0425 H 1 UNK 0.0814
38 H11 -1.3040 -0.0250 1.7529 H 1 UNK 0.0814
39 H12 -1.2132 -2.4083 1.2262 H 1 UNK 0.0321
40 H13 -1.2681 -2.0085 -0.4951 H 1 UNK 0.0321
41 H14 4.7690 -1.7980 -0.6032 H 1 UNK 0.0622
42 H15 4.9784 2.2825 0.3819 H 1 UNK 0.0622
43 H16 -3.4270 -1.3764 1.4799 H 1 UNK 0.0347
44 H17 -3.4229 -2.7334 0.3338 H 1 UNK 0.0347
45 H18 7.1833 -1.9667 -0.4183 H 1 UNK 0.0632
46 H19 7.3929 2.1142 0.5666 H 1 UNK 0.0632
47 H20 -5.6921 -1.8498 0.9380 H 1 UNK 0.0625
48 H21 -4.7122 1.4379 -1.4704 H 1 UNK 0.0625
49 H22 -7.8886 -0.8866 1.3695 H 1 UNK 0.0646
50 H23 -6.9060 2.4106 -1.0453 H 1 UNK 0.0646
@<TRIPOS>BOND
1 1 20 1
2 2 26 1
3 3 6 1
4 4 19 2
5 5 9 1
6 5 10 1
7 5 11 1
8 6 7 1
9 6 8 1
10 6 12 1
11 7 9 1
12 8 10 1
13 11 13 1
14 12 14 ar
15 12 15 ar
16 13 16 1
17 14 17 ar
18 15 18 ar
19 16 19 1
20 17 20 ar
21 18 20 ar
22 19 21 1
23 21 22 ar
24 21 23 ar
25 22 24 ar
26 23 25 ar
27 24 26 ar
28 25 26 ar
29 3 27 1
30 5 28 1
31 7 29 1
32 7 30 1
33 8 31 1
34 8 32 1
35 9 33 1
36 9 34 1
37 10 35 1
38 10 36 1
39 11 37 1
40 11 38 1
41 13 39 1
42 13 40 1
43 14 41 1
44 15 42 1
45 16 43 1
46 16 44 1
47 17 45 1
48 18 46 1
49 22 47 1
50 23 48 1
51 24 49 1
52 25 50 1
@<TRIPOS>MOLECULE
FDBD00376
98 101 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 11.1237 -0.8513 1.3719 S.2 1 UNK -0.0800
2 S1 7.6673 -0.6382 -0.8408 S.2 1 UNK -0.0770
3 O 1.9705 -0.9444 0.8441 O.3 1 UNK -0.3899
4 O1 4.2013 1.1115 1.5122 O.2 1 UNK -0.2738
5 O2 5.6520 -2.6535 0.4303 O.3 1 UNK -0.4451
6 O3 5.0794 -4.0296 2.1170 O.2 1 UNK -0.2265
7 O4 8.4563 2.7532 1.2366 O.2 1 UNK -0.2526
8 N 3.9304 2.0063 -0.5534 N.am 1 UNK -0.3105
9 N1 3.5204 -3.3684 0.6250 N.am 1 UNK -0.2755
10 N2 6.7731 2.4875 -0.2126 N.am 1 UNK -0.2877
11 N3 8.9779 2.4623 -0.9216 N.am 1 UNK -0.2829
12 N4 12.2098 0.8732 -0.1436 N.ar 1 UNK -0.2471
13 N5 9.6944 -1.9476 -1.4135 N.ar 1 UNK -0.2553
14 C 2.6686 1.3184 -0.7640 C.3 1 UNK 0.0295
15 C1 2.8673 -0.1200 -1.2790 C.3 1 UNK -0.0063
16 C2 3.0558 -1.0709 -0.0795 C.3 1 UNK 0.0756
17 C3 3.2246 -2.5370 -0.5307 C.3 1 UNK 0.0561
18 C4 1.8028 2.1300 -1.7460 C.3 1 UNK -0.0091
19 C5 1.9922 -3.0482 -1.3090 C.3 1 UNK -0.0067
20 C6 5.7969 2.6999 0.8408 C.3 1 UNK 0.1031
21 C7 5.4195 4.1941 0.9377 C.3 1 UNK -0.0197
22 C8 4.5684 1.8645 0.6243 C.2 1 UNK 0.2339
23 C9 1.6997 3.5626 -1.2323 C.ar 1 UNK -0.0456
24 C10 1.0240 -3.8105 -0.4063 C.ar 1 UNK -0.0455
25 C11 6.5669 4.9913 1.5845 C.3 1 UNK -0.0605
26 C12 5.1295 4.7792 -0.4575 C.3 1 UNK -0.0605
27 C13 0.9454 3.8349 -0.0882 C.ar 1 UNK -0.0585
28 C14 2.3602 4.5985 -1.8993 C.ar 1 UNK -0.0585
29 C15 4.7736 -3.3897 1.1231 C.2 1 UNK 0.4009
30 C16 0.9598 -5.2059 -0.4635 C.ar 1 UNK -0.0585
31 C17 0.1968 -3.1167 0.4801 C.ar 1 UNK -0.0585
32 C18 8.0853 2.5749 0.0861 C.2 1 UNK 0.3029
33 C19 0.9055 5.1327 0.4276 C.ar 1 UNK -0.0615
34 C20 2.2940 5.9020 -1.3995 C.ar 1 UNK -0.0615
35 C21 0.0866 -5.9037 0.3752 C.ar 1 UNK -0.0615
36 C22 -0.6724 -3.8134 1.3238 C.ar 1 UNK -0.0615
37 C23 1.5846 6.1648 -0.2245 C.ar 1 UNK -0.0617
38 C24 -0.7257 -5.2085 1.2747 C.ar 1 UNK -0.0617
39 C25 10.3967 2.5633 -0.6227 C.3 1 UNK 0.0585
40 C26 8.4952 2.2681 -2.2776 C.3 1 UNK 0.0050
41 C27 6.9729 -2.6934 0.9868 C.3 1 UNK 0.1266
42 C28 10.9322 1.2897 0.0260 C.ar 1 UNK 0.0660
43 C29 7.9261 -2.1055 -0.0482 C.ar 1 UNK 0.0464
44 C30 12.5279 -0.2631 0.5161 C.ar 1 UNK 0.0812
45 C31 10.1914 0.4371 0.8469 C.ar 1 UNK 0.0002
46 C32 13.9083 -0.9097 0.5021 C.3 1 UNK 0.0021
47 C33 14.5026 -0.8766 -0.9186 C.3 1 UNK -0.0567
48 C34 14.8394 -0.1555 1.4702 C.3 1 UNK -0.0567
49 C35 9.1067 -2.7163 -0.4645 C.ar 1 UNK 0.0412
50 C36 9.0751 -0.7943 -1.7626 C.ar 1 UNK 0.0650
51 H 1.8822 -0.0170 1.1142 H 1 UNK 0.2099
52 H1 4.3149 2.5697 -1.2633 H 1 UNK 0.1490
53 H2 2.8118 -3.9112 1.0404 H 1 UNK 0.1524
54 H3 6.4818 2.2829 -1.1305 H 1 UNK 0.1510
55 H4 2.1711 1.2420 0.1802 H 1 UNK 0.0502
56 H5 3.7341 -0.1587 -1.9051 H 1 UNK 0.0309
57 H6 2.0085 -0.4203 -1.8422 H 1 UNK 0.0309
58 H7 3.9589 -0.7840 0.4175 H 1 UNK 0.0612
59 H8 4.0473 -2.5923 -1.2126 H 1 UNK 0.0528
60 H9 0.8259 1.6978 -1.8078 H 1 UNK 0.0331
61 H10 2.2472 2.1212 -2.7193 H 1 UNK 0.0331
62 H11 2.3226 -3.7002 -2.0904 H 1 UNK 0.0332
63 H12 1.4760 -2.1996 -1.7069 H 1 UNK 0.0332
64 H13 6.2436 2.3967 1.7646 H 1 UNK 0.0598
65 H14 4.5387 4.2711 1.5404 H 1 UNK 0.0318
66 H15 7.4441 4.9102 0.9772 H 1 UNK 0.0233
67 H16 6.7698 4.5978 2.5586 H 1 UNK 0.0233
68 H17 6.2842 6.0200 1.6672 H 1 UNK 0.0233
69 H18 6.0072 4.7049 -1.0649 H 1 UNK 0.0233
70 H19 4.8480 5.8071 -0.3617 H 1 UNK 0.0233
71 H20 4.3318 4.2321 -0.9150 H 1 UNK 0.0233
72 H21 0.4184 3.0783 0.3753 H 1 UNK 0.0620
73 H22 2.8957 4.4011 -2.7591 H 1 UNK 0.0620
74 H23 1.5588 -5.7219 -1.1268 H 1 UNK 0.0620
75 H24 0.2277 -2.0857 0.5120 H 1 UNK 0.0620
76 H25 0.3743 5.3289 1.2904 H 1 UNK 0.0618
77 H26 2.7690 6.6705 -1.8982 H 1 UNK 0.0618
78 H27 0.0417 -6.9337 0.3301 H 1 UNK 0.0618
79 H28 -1.2752 -3.2971 1.9834 H 1 UNK 0.0618
80 H29 1.5624 7.1216 0.1616 H 1 UNK 0.0618
81 H30 -1.3633 -5.7243 1.9011 H 1 UNK 0.0618
82 H31 10.5521 3.3841 0.0459 H 1 UNK 0.0530
83 H32 10.9205 2.7126 -1.5437 H 1 UNK 0.0530
84 H33 7.4262 2.2214 -2.2724 H 1 UNK 0.0429
85 H34 8.8903 1.3541 -2.6694 H 1 UNK 0.0429
86 H35 8.8135 3.0857 -2.8900 H 1 UNK 0.0429
87 H36 7.2475 -3.7047 1.2031 H 1 UNK 0.0755
88 H37 7.0145 -2.1333 1.8975 H 1 UNK 0.0755
89 H38 9.2007 0.5817 1.0970 H 1 UNK 0.0712
90 H39 13.8159 -1.9295 0.8125 H 1 UNK 0.0364
91 H40 14.6001 0.1391 -1.2409 H 1 UNK 0.0236
92 H41 13.8550 -1.4027 -1.5885 H 1 UNK 0.0236
93 H42 15.4655 -1.3431 -0.9134 H 1 UNK 0.0236
94 H43 14.9296 0.8637 1.1570 H 1 UNK 0.0236
95 H44 15.8052 -0.6162 1.4678 H 1 UNK 0.0236
96 H45 14.4302 -0.1901 2.4583 H 1 UNK 0.0236
97 H46 9.4752 -3.6116 -0.1072 H 1 UNK 0.0839
98 H47 9.4075 -0.1233 -2.4727 H 1 UNK 0.0907
@<TRIPOS>BOND
1 44 1 ar
2 1 45 ar
3 43 2 ar
4 2 50 ar
5 22 4 2
6 5 29 1
7 41 5 1
8 29 6 2
9 32 7 2
10 8 22 am
11 29 9 am
12 10 32 am
13 32 11 am
14 11 39 1
15 11 40 1
16 42 12 ar
17 12 44 ar
18 13 49 ar
19 50 13 ar
20 14 8 1
21 15 14 1
22 14 18 1
23 16 3 1
24 16 15 1
25 17 16 1
26 9 17 1
27 17 19 1
28 18 23 1
29 19 24 1
30 20 10 1
31 20 21 1
32 22 20 1
33 21 25 1
34 21 26 1
35 23 27 ar
36 23 28 ar
37 24 30 ar
38 24 31 ar
39 27 33 ar
40 28 34 ar
41 30 35 ar
42 31 36 ar
43 33 37 ar
44 34 37 ar
45 35 38 ar
46 36 38 ar
47 39 42 1
48 41 43 1
49 42 45 ar
50 43 49 ar
51 44 46 1
52 46 47 1
53 46 48 1
54 3 51 1
55 8 52 1
56 9 53 1
57 10 54 1
58 14 55 1
59 15 56 1
60 15 57 1
61 16 58 1
62 17 59 1
63 18 60 1
64 18 61 1
65 19 62 1
66 19 63 1
67 20 64 1
68 21 65 1
69 25 66 1
70 25 67 1
71 25 68 1
72 26 69 1
73 26 70 1
74 26 71 1
75 27 72 1
76 28 73 1
77 30 74 1
78 31 75 1
79 33 76 1
80 34 77 1
81 35 78 1
82 36 79 1
83 37 80 1
84 38 81 1
85 39 82 1
86 39 83 1
87 40 84 1
88 40 85 1
89 40 86 1
90 41 87 1
91 41 88 1
92 45 89 1
93 46 90 1
94 47 91 1
95 47 92 1
96 47 93 1
97 48 94 1
98 48 95 1
99 48 96 1
100 49 97 1
101 50 98 1
@<TRIPOS>MOLECULE
FDBD00377
47 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.9010 2.5086 -0.9931 O.3 1 UNK -0.5068
2 N -2.3724 -0.3130 0.0602 N.4 1 UNK 0.2407
3 C 0.3673 -0.9612 -0.7542 C.3 1 UNK 0.0089
4 C1 -0.3960 -1.7245 0.3650 C.3 1 UNK 0.0122
5 C2 -1.3670 -0.7472 1.0558 C.3 1 UNK -0.0128
6 C3 -0.6929 -0.4522 -1.7691 C.3 1 UNK -0.0024
7 C4 1.3033 -1.9769 -1.4654 C.3 1 UNK -0.0427
8 C5 0.5500 -2.4468 1.3451 C.3 1 UNK -0.0443
9 C6 1.0921 0.2715 -0.1834 C.ar 1 UNK -0.0337
10 C7 -0.5818 0.3833 1.7529 C.3 1 UNK 0.0161
11 C8 -1.8117 0.3681 -1.1094 C.3 1 UNK -0.0305
12 C9 2.2536 -2.6904 -0.5023 C.3 1 UNK -0.0522
13 C10 1.4889 -3.3995 0.6102 C.3 1 UNK -0.0526
14 C11 0.6157 0.9010 0.9890 C.ar 1 UNK -0.0381
15 C12 -3.4742 0.4480 0.6405 C.3 1 UNK -0.0130
16 C13 2.1933 0.8470 -0.8436 C.ar 1 UNK -0.0162
17 C14 1.2736 2.0361 1.4934 C.ar 1 UNK -0.0547
18 C15 2.8327 1.9798 -0.3357 C.ar 1 UNK 0.1172
19 C16 2.3774 2.5706 0.8358 C.ar 1 UNK -0.0199
20 C17 -4.5491 0.6069 -0.3827 C.2 1 UNK -0.0465
21 C18 -5.0037 1.7909 -0.8088 C.2 1 UNK -0.0977
22 H 4.2087 2.1104 -1.7835 H 1 UNK 0.2921
23 H1 -2.7613 -1.1908 -0.2843 H 1 UNK 0.2040
24 H2 -0.9676 -2.5155 -0.0737 H 1 UNK 0.0364
25 H3 -1.9126 -1.2124 1.8500 H 1 UNK 0.0857
26 H4 -1.1321 -1.2978 -2.2560 H 1 UNK 0.0325
27 H5 -0.1902 0.1911 -2.4607 H 1 UNK 0.0325
28 H6 1.8862 -1.4517 -2.1929 H 1 UNK 0.0274
29 H7 0.6825 -2.7239 -1.9143 H 1 UNK 0.0274
30 H8 -0.0346 -3.0054 2.0459 H 1 UNK 0.0270
31 H9 1.1419 -1.7104 1.8474 H 1 UNK 0.0270
32 H10 -0.2382 0.0144 2.6967 H 1 UNK 0.0368
33 H11 -1.2592 1.2072 1.8370 H 1 UNK 0.0368
34 H12 -1.4129 1.3121 -0.8016 H 1 UNK 0.0815
35 H13 -2.5959 0.4955 -1.8262 H 1 UNK 0.0815
36 H14 2.9135 -1.9696 -0.0665 H 1 UNK 0.0266
37 H15 2.8036 -3.4242 -1.0536 H 1 UNK 0.0266
38 H16 0.9127 -4.1937 0.1834 H 1 UNK 0.0265
39 H17 2.1995 -3.7776 1.3151 H 1 UNK 0.0265
40 H18 -3.1231 1.4120 0.9443 H 1 UNK 0.0861
41 H19 -3.8612 -0.0703 1.4929 H 1 UNK 0.0861
42 H20 2.5352 0.4236 -1.7205 H 1 UNK 0.0657
43 H21 0.9340 2.4784 2.3618 H 1 UNK 0.0622
44 H22 2.8554 3.4021 1.2169 H 1 UNK 0.0654
45 H23 -4.9663 -0.2469 -0.7853 H 1 UNK 0.0619
46 H24 -4.6076 2.6637 -0.4263 H 1 UNK 0.0534
47 H25 -5.7504 1.8313 -1.5200 H 1 UNK 0.0534
@<TRIPOS>BOND
1 1 18 1
2 2 5 1
3 2 11 1
4 2 15 1
5 3 4 1
6 3 6 1
7 3 7 1
8 3 9 1
9 4 5 1
10 4 8 1
11 5 10 1
12 6 11 1
13 7 12 1
14 8 13 1
15 9 14 ar
16 9 16 ar
17 10 14 1
18 12 13 1
19 14 17 ar
20 15 20 1
21 16 18 ar
22 17 19 ar
23 18 19 ar
24 20 21 2
25 1 22 1
26 2 23 1
27 4 24 1
28 5 25 1
29 6 26 1
30 6 27 1
31 7 28 1
32 7 29 1
33 8 30 1
34 8 31 1
35 10 32 1
36 10 33 1
37 11 34 1
38 11 35 1
39 12 36 1
40 12 37 1
41 13 38 1
42 13 39 1
43 15 40 1
44 15 41 1
45 16 42 1
46 17 43 1
47 19 44 1
48 20 45 1
49 21 46 1
50 21 47 1
@<TRIPOS>MOLECULE
FDBD00378
31 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.9371 -1.0475 0.6259 S.2 1 UNK -0.0283
2 O -3.2229 1.2594 -0.4866 O.3 1 UNK -0.4253
3 O1 -0.7480 0.9482 -1.3611 O.2 1 UNK -0.2697
4 O2 -2.9022 1.5719 1.8109 O.2 1 UNK -0.2507
5 O3 6.3318 0.6738 -0.0929 O.2 1 UNK -0.3957
6 O4 5.8120 -1.1006 1.0985 O.2 1 UNK -0.1294
7 N 0.4478 -0.6079 -0.0666 N.am 1 UNK -0.2605
8 N1 2.1449 0.8942 -0.8857 N.ar 1 UNK -0.2306
9 N2 5.4710 -0.1360 0.3558 N.4 1 UNK 0.0144
10 C -1.9465 -0.7673 -0.3520 C.ar 1 UNK 0.0793
11 C1 -3.1626 -0.0874 -0.2869 C.ar 1 UNK 0.1437
12 C2 -0.7071 -0.0570 -0.6353 C.2 1 UNK 0.2532
13 C3 -1.9063 -2.1462 -0.1448 C.ar 1 UNK -0.0461
14 C4 -4.3386 -0.7862 -0.0141 C.ar 1 UNK -0.0185
15 C5 -3.0823 -2.8451 0.1278 C.ar 1 UNK -0.0608
16 C6 1.7582 -0.1395 -0.2041 C.ar 1 UNK 0.1667
17 C7 -4.2984 -2.1651 0.1931 C.ar 1 UNK -0.0582
18 C8 4.1220 0.0380 0.0267 C.ar 1 UNK 0.1799
19 C9 3.5157 1.0001 -0.7535 C.ar 1 UNK 0.0672
20 C10 -3.0725 2.0188 0.6844 C.2 1 UNK 0.3092
21 C11 -3.1534 3.4811 0.3604 C.3 1 UNK 0.0336
22 H 7.2367 0.5632 0.1235 H 1 UNK 0.3292
23 H1 0.3240 -1.4108 0.4895 H 1 UNK 0.1571
24 H2 -1.0065 -2.6492 -0.1932 H 1 UNK 0.0626
25 H3 -5.2384 -0.2831 0.0344 H 1 UNK 0.0654
26 H4 -3.0526 -3.8652 0.2812 H 1 UNK 0.0618
27 H5 -5.1685 -2.6821 0.3947 H 1 UNK 0.0619
28 H6 4.0533 1.7531 -1.2106 H 1 UNK 0.0859
29 H7 -3.3054 3.6055 -0.6914 H 1 UNK 0.0342
30 H8 -2.2415 3.9612 0.6482 H 1 UNK 0.0342
31 H9 -3.9710 3.9198 0.8933 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 16 ar
2 1 18 ar
3 2 11 1
4 2 20 1
5 3 12 2
6 4 20 2
7 5 9 1
8 6 9 2
9 7 12 am
10 7 16 1
11 8 16 ar
12 8 19 ar
13 9 18 1
14 10 11 ar
15 10 12 1
16 10 13 ar
17 11 14 ar
18 13 15 ar
19 14 17 ar
20 15 17 ar
21 18 19 ar
22 20 21 1
23 5 22 1
24 7 23 1
25 13 24 1
26 14 25 1
27 15 26 1
28 17 27 1
29 19 28 1
30 21 29 1
31 21 30 1
32 21 31 1
@<TRIPOS>MOLECULE
FDBD00379
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.6947 3.1524 0.1221 S.3 1 UNK -0.0857
2 F 4.8583 1.7724 -0.3395 F 1 UNK -0.1659
3 F1 4.2971 0.2439 1.0932 F 1 UNK -0.1659
4 F2 4.0550 -0.1244 -1.0361 F 1 UNK -0.1659
5 N -0.9856 0.1578 0.5636 N.pl3 1 UNK -0.2981
6 N1 0.0991 -4.5701 -0.3902 N.4 1 UNK 0.2309
7 C -0.6950 -1.1406 1.1854 C.3 1 UNK 0.0221
8 C1 -0.4407 -2.2057 0.1194 C.3 1 UNK 0.0036
9 C2 0.1115 1.0179 0.3048 C.ar 1 UNK 0.0484
10 C3 -2.3324 0.4252 0.2100 C.ar 1 UNK 0.0479
11 C4 -0.1823 -3.6111 0.6711 C.3 1 UNK -0.0309
12 C5 -0.0841 2.3925 0.0651 C.ar 1 UNK 0.0341
13 C6 -2.7703 1.7411 -0.0389 C.ar 1 UNK 0.0341
14 C7 1.4381 0.5386 0.2391 C.ar 1 UNK -0.0276
15 C8 -3.2841 -0.6066 0.0560 C.ar 1 UNK -0.0393
16 C9 2.5184 1.3841 -0.0279 C.ar 1 UNK 0.0566
17 C10 1.0068 3.2396 -0.1984 C.ar 1 UNK -0.0457
18 C11 -4.1055 1.9999 -0.3965 C.ar 1 UNK -0.0462
19 C12 2.3029 2.7367 -0.2436 C.ar 1 UNK -0.0490
20 C13 -4.6086 -0.3442 -0.3045 C.ar 1 UNK -0.0599
21 C14 0.4039 -5.8870 0.1723 C.3 1 UNK -0.0433
22 C15 1.2091 -4.1054 -1.2241 C.3 1 UNK -0.0433
23 C16 -5.0206 0.9607 -0.5276 C.ar 1 UNK -0.0606
24 C17 3.9036 0.8323 -0.0748 C.3 1 UNK 0.4175
25 H -0.7332 -4.6516 -0.9742 H 1 UNK 0.2028
26 H1 -1.5295 -1.4370 1.7859 H 1 UNK 0.0470
27 H2 0.1821 -1.0434 1.7905 H 1 UNK 0.0470
28 H3 0.4141 -1.9089 -0.4516 H 1 UNK 0.0332
29 H4 -1.3346 -2.2691 -0.4653 H 1 UNK 0.0332
30 H5 0.6567 -3.5733 1.3341 H 1 UNK 0.0815
31 H6 -1.0651 -3.9333 1.1827 H 1 UNK 0.0815
32 H7 1.6153 -0.4664 0.3929 H 1 UNK 0.0642
33 H8 -2.9928 -1.5839 0.2144 H 1 UNK 0.0636
34 H9 0.8440 4.2458 -0.3601 H 1 UNK 0.0629
35 H10 -4.4098 2.9718 -0.5635 H 1 UNK 0.0629
36 H11 3.0981 3.3656 -0.4362 H 1 UNK 0.0623
37 H12 -5.2799 -1.1216 -0.4046 H 1 UNK 0.0618
38 H13 1.2759 -5.8185 0.7886 H 1 UNK 0.0777
39 H14 0.5821 -6.5815 -0.6219 H 1 UNK 0.0777
40 H15 -0.4236 -6.2234 0.7614 H 1 UNK 0.0777
41 H16 2.0913 -4.0145 -0.6254 H 1 UNK 0.0777
42 H17 0.9642 -3.1528 -1.6454 H 1 UNK 0.0777
43 H18 1.3831 -4.8093 -2.0110 H 1 UNK 0.0777
44 H19 -5.9990 1.1594 -0.7890 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 12 1
2 1 13 1
3 2 24 1
4 3 24 1
5 4 24 1
6 5 7 1
7 5 9 1
8 5 10 1
9 6 11 1
10 6 21 1
11 6 22 1
12 7 8 1
13 8 11 1
14 9 12 ar
15 9 14 ar
16 10 13 ar
17 10 15 ar
18 12 17 ar
19 13 18 ar
20 14 16 ar
21 15 20 ar
22 16 19 ar
23 16 24 1
24 17 19 ar
25 18 23 ar
26 20 23 ar
27 6 25 1
28 7 26 1
29 7 27 1
30 8 28 1
31 8 29 1
32 11 30 1
33 11 31 1
34 14 32 1
35 15 33 1
36 17 34 1
37 18 35 1
38 19 36 1
39 20 37 1
40 21 38 1
41 21 39 1
42 21 40 1
43 22 41 1
44 22 42 1
45 22 43 1
46 23 44 1
@<TRIPOS>MOLECULE
FDBD00380
35 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I -0.5390 -2.4896 2.6240 I 1 UNK -0.0400
2 I1 -0.0767 -0.7957 -3.2211 I 1 UNK -0.0400
3 I2 -6.5231 -0.3038 -0.4122 I 1 UNK -0.0399
4 I3 -1.8339 3.3302 1.0217 I 1 UNK -0.0399
5 O -1.3555 -1.8355 -0.4377 O.3 1 UNK -0.4539
6 O1 2.7093 2.0459 -0.1136 O.co2 1 UNK -0.5442
7 O2 4.6802 2.0371 -1.2367 O.co2 1 UNK -0.5442
8 O3 -4.8616 2.3228 0.4860 O.3 1 UNK -0.5047
9 N 5.8770 0.8096 0.9068 N.4 1 UNK 0.2251
10 C 4.1512 -0.8186 0.2931 C.3 1 UNK 0.0209
11 C1 4.4380 0.6255 0.7335 C.3 1 UNK 0.0200
12 C2 2.6775 -1.0912 0.0974 C.ar 1 UNK -0.0395
13 C3 2.1085 -0.8780 -1.1471 C.ar 1 UNK -0.0416
14 C4 1.9251 -1.5481 1.1668 C.ar 1 UNK -0.0416
15 C5 -0.0238 -1.5891 -0.2607 C.ar 1 UNK 0.1545
16 C6 0.5647 -1.7987 0.9866 C.ar 1 UNK 0.0569
17 C7 0.7482 -1.1288 -1.3275 C.ar 1 UNK 0.0569
18 C8 3.9914 1.6397 -0.3055 C.2 1 UNK 0.0897
19 C9 -2.2342 -0.7935 -0.2061 C.ar 1 UNK 0.1307
20 C10 -1.7360 0.4361 0.1889 C.ar 1 UNK -0.0026
21 C11 -3.5919 -1.0040 -0.3750 C.ar 1 UNK -0.0026
22 C12 -4.4787 0.0472 -0.1413 C.ar 1 UNK 0.0592
23 C13 -2.6226 1.4874 0.4224 C.ar 1 UNK 0.0592
24 C14 -3.9940 1.2929 0.2573 C.ar 1 UNK 0.1432
25 H -5.7829 2.1927 0.3752 H 1 UNK 0.2922
26 H1 6.2237 0.1460 1.5996 H 1 UNK 0.2001
27 H2 6.0622 1.7609 1.2247 H 1 UNK 0.2001
28 H3 6.3497 0.6504 0.0171 H 1 UNK 0.2001
29 H4 4.5253 -1.4848 1.0422 H 1 UNK 0.0372
30 H5 4.6339 -0.9690 -0.6499 H 1 UNK 0.0372
31 H6 3.8988 0.7817 1.6444 H 1 UNK 0.0918
32 H7 2.6847 -0.5372 -1.9326 H 1 UNK 0.0632
33 H8 2.3662 -1.7015 2.0871 H 1 UNK 0.0632
34 H9 -0.7203 0.5735 0.3093 H 1 UNK 0.0666
35 H10 -3.9440 -1.9280 -0.6704 H 1 UNK 0.0666
@<TRIPOS>BOND
1 1 16 1
2 2 17 1
3 3 22 1
4 4 23 1
5 5 15 1
6 5 19 1
7 6 18 ar
8 7 18 ar
9 8 24 1
10 9 11 1
11 10 11 1
12 10 12 1
13 11 18 1
14 12 13 ar
15 12 14 ar
16 13 17 ar
17 14 16 ar
18 15 16 ar
19 15 17 ar
20 19 20 ar
21 19 21 ar
22 20 23 ar
23 21 22 ar
24 22 24 ar
25 23 24 ar
26 8 25 1
27 9 26 1
28 9 27 1
29 9 28 1
30 10 29 1
31 10 30 1
32 11 31 1
33 13 32 1
34 14 33 1
35 20 34 1
36 21 35 1
@<TRIPOS>MOLECULE
FDBD00381
123 130 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -0.0161 0.9496 2.4061 C.3 1 UNK -0.0448
2 C1 -1.2522 0.1006 2.0461 C.3 1 UNK -0.0260
3 C2 0.1602 -1.1676 0.3356 C.3 1 UNK -0.0232
4 C3 2.4041 -1.9021 1.2171 C.3 1 UNK -0.0493
5 C4 3.1877 -1.0610 0.1890 C.3 1 UNK -0.0470
6 C5 2.4576 2.4421 1.6866 C.3 1 UNK -0.0488
7 C6 3.6216 1.3201 -1.6244 C.3 1 UNK -0.0226
8 C7 -1.1596 -0.4039 0.5889 C.3 1 UNK 0.0620
9 C8 1.0703 -1.2175 1.5826 C.3 1 UNK -0.0330
10 C9 1.3178 0.2146 2.1289 C.3 1 UNK -0.0259
11 C10 2.0802 0.1191 3.4677 C.3 1 UNK -0.0590
12 C11 2.1409 1.0467 1.1094 C.3 1 UNK -0.0299
13 C12 4.3063 1.1657 -0.2508 C.3 1 UNK 0.0751
14 O 5.5619 0.5042 -0.4411 O.3 1 UNK -0.3877
15 C13 3.1943 3.2802 0.6241 C.3 1 UNK -0.0442
16 C14 4.5305 2.6267 0.1971 C.3 1 UNK 0.0036
17 C15 5.5490 2.7394 1.3502 C.3 1 UNK -0.0564
18 C16 6.8881 1.9998 -2.3538 C.3 1 UNK 0.1147
19 C17 7.4894 3.7626 -0.8736 C.2 1 UNK 0.0252
20 C18 6.4689 3.0815 -1.3932 C.2 1 UNK -0.0222
21 O1 8.3234 2.0960 -2.3499 O.3 1 UNK -0.4571
22 C19 8.6183 3.0898 -1.5155 C.2 1 UNK 0.3323
23 O2 9.7722 3.4206 -1.2980 O.2 1 UNK -0.2456
24 C20 5.0065 3.3117 -1.1043 C.3 1 UNK -0.0081
25 C21 3.4756 0.3419 0.7636 C.3 1 UNK -0.0083
26 C22 4.1178 2.6700 -2.1935 C.3 1 UNK -0.0432
27 O3 -2.2502 -1.2788 0.2696 O.3 1 UNK -0.3480
28 C23 -3.4923 -0.5663 0.1970 C.3 1 UNK 0.1624
29 O4 -3.8903 -0.0881 1.4900 O.3 1 UNK -0.3456
30 C24 -4.5648 -1.5254 -0.3585 C.3 1 UNK 0.0270
31 C25 -5.0889 0.6925 1.3994 C.3 1 UNK 0.0875
32 C26 -5.4043 1.2774 2.7888 C.3 1 UNK -0.0361
33 C27 -5.9210 -0.7995 -0.4412 C.3 1 UNK 0.0884
34 O5 -5.8637 0.2311 -1.4319 O.3 1 UNK -0.3890
35 C28 -6.2625 -0.1952 0.9366 C.3 1 UNK 0.1134
36 O6 -7.4697 0.5776 0.8913 O.3 1 UNK -0.3429
37 C29 -8.6136 -0.2724 0.7452 C.3 1 UNK 0.1626
38 C30 -9.8905 0.5626 0.9657 C.3 1 UNK 0.0270
39 O7 -8.6521 -0.8776 -0.5545 O.3 1 UNK -0.3456
40 C31 -9.7256 -1.8235 -0.6399 C.3 1 UNK 0.0875
41 C32 -9.6703 -2.5187 -2.0130 C.3 1 UNK -0.0361
42 C33 -11.1190 -0.3616 0.8707 C.3 1 UNK 0.0884
43 O8 -11.1090 -1.2920 1.9577 O.3 1 UNK -0.3890
44 C34 -11.0873 -1.1165 -0.4751 C.3 1 UNK 0.1134
45 O9 -12.1403 -2.0872 -0.5342 O.3 1 UNK -0.3429
46 C35 -13.4188 -1.4448 -0.4859 C.3 1 UNK 0.1636
47 C36 -14.5192 -2.5228 -0.4553 C.3 1 UNK 0.0381
48 O10 -13.5919 -0.6015 -1.6327 O.3 1 UNK -0.3456
49 C37 -14.8276 0.1197 -1.5455 C.3 1 UNK 0.0882
50 C38 -14.9334 1.0729 -2.7507 C.3 1 UNK -0.0360
51 C39 -16.0260 -0.8530 -1.5467 C.3 1 UNK 0.1180
52 O11 -17.2451 -0.1096 -1.4649 O.3 1 UNK -0.3856
53 C40 -15.8939 -1.8353 -0.3619 C.3 1 UNK 0.1358
54 O12 -16.9109 -2.8472 -0.4175 O.3 1 UNK -0.4587
55 C41 -18.0722 -2.4461 0.1124 C.2 1 UNK 0.3043
56 C42 -19.1876 -3.4448 0.0108 C.3 1 UNK 0.0332
57 O13 -18.2458 -1.3643 0.6521 O.2 1 UNK -0.2512
58 H -0.0613 1.1952 3.4465 H 1 UNK 0.0271
59 H1 -0.0358 1.8246 1.7905 H 1 UNK 0.0271
60 H2 -2.1332 0.6978 2.1562 H 1 UNK 0.0290
61 H3 -1.2934 -0.7441 2.7016 H 1 UNK 0.0290
62 H4 -0.0751 -2.1697 0.0435 H 1 UNK 0.0293
63 H5 0.6928 -0.6457 -0.4318 H 1 UNK 0.0293
64 H6 2.9950 -2.0141 2.1021 H 1 UNK 0.0268
65 H7 2.1921 -2.8588 0.7873 H 1 UNK 0.0268
66 H8 2.6085 -0.9654 -0.7056 H 1 UNK 0.0269
67 H9 4.1151 -1.5481 -0.0291 H 1 UNK 0.0269
68 H10 3.0779 2.3380 2.5522 H 1 UNK 0.0268
69 H11 1.5459 2.9316 1.9589 H 1 UNK 0.0268
70 H12 3.9022 0.5167 -2.2730 H 1 UNK 0.0293
71 H13 2.5554 1.2975 -1.5376 H 1 UNK 0.0293
72 H14 -1.1970 0.4655 -0.0337 H 1 UNK 0.0597
73 H15 0.5880 -1.7847 2.3511 H 1 UNK 0.0307
74 H16 1.5066 -0.4556 4.1646 H 1 UNK 0.0235
75 H17 2.2369 1.1022 3.8598 H 1 UNK 0.0235
76 H18 3.0256 -0.3555 3.3067 H 1 UNK 0.0235
77 H19 1.5509 1.1421 0.2219 H 1 UNK 0.0310
78 H20 6.0987 1.0055 -1.0747 H 1 UNK 0.2102
79 H21 3.3973 4.2499 1.0283 H 1 UNK 0.0272
80 H22 2.5665 3.3457 -0.2399 H 1 UNK 0.0272
81 H23 5.1613 2.2476 2.2178 H 1 UNK 0.0236
82 H24 5.7228 3.7714 1.5730 H 1 UNK 0.0236
83 H25 6.4693 2.2774 1.0596 H 1 UNK 0.0236
84 H26 6.4939 2.1812 -3.3319 H 1 UNK 0.0746
85 H27 6.5315 1.0300 -2.0758 H 1 UNK 0.0746
86 H28 7.4846 4.5476 -0.2037 H 1 UNK 0.0689
87 H29 4.9154 4.3763 -1.0469 H 1 UNK 0.0353
88 H30 4.0484 0.2546 1.6631 H 1 UNK 0.0331
89 H31 3.2857 3.3061 -2.4124 H 1 UNK 0.0272
90 H32 4.6652 2.5268 -3.1016 H 1 UNK 0.0272
91 H33 -3.3771 0.2835 -0.4429 H 1 UNK 0.0910
92 H34 -4.6540 -2.3722 0.2894 H 1 UNK 0.0340
93 H35 -4.2769 -1.8490 -1.3369 H 1 UNK 0.0340
94 H36 -4.9511 1.4817 0.6901 H 1 UNK 0.0621
95 H37 -5.5400 0.4799 3.4891 H 1 UNK 0.0255
96 H38 -6.2994 1.8612 2.7352 H 1 UNK 0.0255
97 H39 -4.5926 1.8975 3.1074 H 1 UNK 0.0255
98 H40 -6.6828 -1.4979 -0.7183 H 1 UNK 0.0622
99 H41 -5.1760 0.8719 -1.1925 H 1 UNK 0.2099
100 H42 -6.4181 -0.9961 1.6289 H 1 UNK 0.0649
101 H43 -8.5513 -1.0557 1.4715 H 1 UNK 0.0910
102 H44 -9.9553 1.3231 0.2159 H 1 UNK 0.0340
103 H45 -9.8587 1.0222 1.9315 H 1 UNK 0.0340
104 H46 -9.6201 -2.5441 0.1440 H 1 UNK 0.0621
105 H47 -9.7768 -1.7879 -2.7873 H 1 UNK 0.0255
106 H48 -10.4648 -3.2319 -2.0839 H 1 UNK 0.0255
107 H49 -8.7309 -3.0193 -2.1218 H 1 UNK 0.0255
108 H50 -12.0135 0.2231 0.9256 H 1 UNK 0.0622
109 H51 -10.3014 -1.8277 1.9173 H 1 UNK 0.2099
110 H52 -11.2264 -0.4100 -1.2665 H 1 UNK 0.0649
111 H53 -13.4816 -0.8390 0.3938 H 1 UNK 0.0911
112 H54 -14.3768 -3.1565 0.3950 H 1 UNK 0.0351
113 H55 -14.4708 -3.1134 -1.3462 H 1 UNK 0.0351
114 H56 -14.8459 0.6765 -0.6320 H 1 UNK 0.0621
115 H57 -14.9140 0.5050 -3.6574 H 1 UNK 0.0255
116 H58 -14.1091 1.7550 -2.7394 H 1 UNK 0.0255
117 H59 -15.8506 1.6209 -2.6926 H 1 UNK 0.0255
118 H60 -16.0365 -1.4188 -2.4548 H 1 UNK 0.0656
119 H61 -17.2525 0.4103 -0.6460 H 1 UNK 0.2100
120 H62 -15.9983 -1.2909 0.5533 H 1 UNK 0.0762
121 H63 -18.8366 -4.3216 -0.4920 H 1 UNK 0.0342
122 H64 -19.9992 -3.0182 -0.5408 H 1 UNK 0.0342
123 H65 -19.5224 -3.7067 0.9927 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 2 1
2 10 1 1
3 2 8 1
4 9 3 1
5 5 4 1
6 25 5 1
7 6 12 1
8 7 26 1
9 3 8 1
10 8 27 1
11 9 4 1
12 10 9 1
13 10 11 1
14 12 10 1
15 12 25 1
16 13 7 1
17 13 14 1
18 15 6 1
19 16 15 1
20 16 13 1
21 16 17 1
22 20 18 1
23 18 21 1
24 20 19 2
25 22 21 1
26 19 22 1
27 22 23 2
28 24 16 1
29 24 20 1
30 24 26 1
31 25 13 1
32 27 28 1
33 28 29 1
34 28 30 1
35 29 31 1
36 31 32 1
37 31 35 1
38 30 33 1
39 33 34 1
40 35 33 1
41 35 36 1
42 36 37 1
43 37 38 1
44 38 42 1
45 37 39 1
46 39 40 1
47 40 41 1
48 42 43 1
49 42 44 1
50 44 40 1
51 44 45 1
52 45 46 1
53 46 48 1
54 46 47 1
55 48 49 1
56 49 50 1
57 49 51 1
58 51 52 1
59 51 53 1
60 53 47 1
61 53 54 1
62 54 55 1
63 55 56 1
64 55 57 2
65 1 58 1
66 1 59 1
67 2 60 1
68 2 61 1
69 3 62 1
70 3 63 1
71 4 64 1
72 4 65 1
73 5 66 1
74 5 67 1
75 6 68 1
76 6 69 1
77 7 70 1
78 7 71 1
79 8 72 1
80 9 73 1
81 11 74 1
82 11 75 1
83 11 76 1
84 12 77 1
85 14 78 1
86 15 79 1
87 15 80 1
88 17 81 1
89 17 82 1
90 17 83 1
91 18 84 1
92 18 85 1
93 19 86 1
94 24 87 1
95 25 88 1
96 26 89 1
97 26 90 1
98 28 91 1
99 30 92 1
100 30 93 1
101 31 94 1
102 32 95 1
103 32 96 1
104 32 97 1
105 33 98 1
106 34 99 1
107 35 100 1
108 37 101 1
109 38 102 1
110 38 103 1
111 40 104 1
112 41 105 1
113 41 106 1
114 41 107 1
115 42 108 1
116 43 109 1
117 44 110 1
118 46 111 1
119 47 112 1
120 47 113 1
121 49 114 1
122 50 115 1
123 50 116 1
124 50 117 1
125 51 118 1
126 52 119 1
127 53 120 1
128 56 121 1
129 56 122 1
130 56 123 1
@<TRIPOS>MOLECULE
FDBD00382
177 186 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -0.2570 1.7227 0.5411 C.ar 1 UNK 0.2079
2 C1 0.8846 0.9720 0.8365 C.ar 1 UNK 0.1740
3 C2 -1.4330 1.0871 0.1349 C.ar 1 UNK 0.1740
4 C3 -0.3030 -1.0581 0.2439 C.ar 1 UNK -0.0112
5 C4 -1.4422 -0.3013 -0.0327 C.ar 1 UNK -0.0100
6 C5 0.8452 -0.4200 0.7192 C.ar 1 UNK -0.0100
7 O 2.0523 1.6180 1.2443 O.3 1 UNK -0.4508
8 O1 -2.5821 1.8452 -0.1058 O.3 1 UNK -0.4508
9 C6 -6.9229 -1.6688 -1.2312 C.3 1 UNK 0.1070
10 C7 6.9853 -1.0289 0.0595 C.3 1 UNK 0.1070
11 C8 -5.8480 -0.6389 -0.8984 C.ar 1 UNK -0.0153
12 C9 5.6624 -0.3273 0.3600 C.ar 1 UNK -0.0153
13 C10 -3.7191 1.0792 -0.3511 C.ar 1 UNK 0.1469
14 C11 3.2433 0.9580 0.9399 C.ar 1 UNK 0.1469
15 C12 -4.3239 0.3652 0.6881 C.ar 1 UNK 0.0835
16 C13 3.5968 0.6951 -0.3888 C.ar 1 UNK 0.0835
17 C14 4.8101 0.0643 -0.6758 C.ar 1 UNK -0.0341
18 C15 5.3015 -0.0806 1.6865 C.ar 1 UNK -0.0525
19 C16 -5.2953 0.1345 -1.9221 C.ar 1 UNK -0.0525
20 C17 -4.2453 1.0126 -1.6434 C.ar 1 UNK -0.0175
21 C18 4.0961 0.5640 1.9740 C.ar 1 UNK -0.0175
22 Cl 2.5378 1.1517 -1.7064 Cl 1 UNK -0.0797
23 O2 -8.2160 -1.0937 -1.0270 O.3 1 UNK -0.3848
24 Cl1 -3.7254 0.5028 2.3272 Cl 1 UNK -0.0797
25 O3 7.8440 -0.1550 -0.6778 O.3 1 UNK -0.3848
26 C19 0.6727 5.2223 -0.2295 C.3 1 UNK 0.1518
27 C20 0.6404 3.6816 -0.3503 C.3 1 UNK 0.2315
28 C21 -0.1745 5.8902 -1.3362 C.3 1 UNK 0.1155
29 O4 0.2325 3.2916 -1.6712 O.3 1 UNK -0.3313
30 C22 2.0465 8.9546 1.3151 C.3 1 UNK 0.0172
31 C23 -1.4716 5.0908 -1.5744 C.3 1 UNK 0.1120
32 C24 0.4038 7.0505 1.2309 C.3 1 UNK 0.1658
33 C25 -1.1490 3.6141 -1.8907 C.3 1 UNK 0.1140
34 C26 1.8983 7.4299 1.1543 C.3 1 UNK 0.0464
35 O5 -0.1427 7.4495 2.4943 O.3 1 UNK -0.3454
36 C27 1.3495 9.3840 2.6226 C.3 1 UNK 0.1260
37 O6 0.2431 5.6365 1.0740 O.3 1 UNK -0.3390
38 C28 -0.1083 8.8765 2.6328 C.3 1 UNK 0.0902
39 N 3.4740 9.2984 1.3842 N.4 1 UNK 0.2248
40 O7 0.5818 5.9544 -2.5481 O.3 1 UNK -0.3863
41 O8 -2.2883 5.1464 -0.4019 O.3 1 UNK -0.3865
42 O9 1.3811 10.8084 2.7549 O.3 1 UNK -0.3833
43 C29 1.4097 9.6646 0.1034 C.3 1 UNK -0.0162
44 C30 -0.7812 9.2663 3.9621 C.3 1 UNK -0.0359
45 O10 -0.2253 3.1095 0.6409 O.3 1 UNK -0.4534
46 C31 -1.5430 3.2767 -3.3395 C.3 1 UNK 0.0731
47 O11 -2.9684 3.2662 -3.4525 O.3 1 UNK -0.3924
48 C32 -5.4090 -0.4703 0.4170 C.ar 1 UNK -0.0341
49 C33 6.7763 -2.3496 -0.7135 C.3 1 UNK 0.1297
50 N1 0.9236 -3.1719 0.4422 N.am 1 UNK -0.2988
51 C34 5.7029 -3.1789 -0.0674 C.2 1 UNK 0.2369
52 C35 -1.4630 -3.1813 0.7901 C.2 1 UNK 0.2387
53 N2 4.4427 -2.7910 -0.3393 N.am 1 UNK -0.3019
54 C36 -0.3287 -2.5697 0.0195 C.3 1 UNK 0.1252
55 C37 2.0480 -2.9019 -0.2505 C.2 1 UNK 0.2346
56 C38 3.3280 -3.4523 0.3117 C.3 1 UNK 0.1076
57 O12 5.9893 -4.1256 0.6482 O.2 1 UNK -0.2737
58 O13 -1.4656 -3.1274 2.0098 O.2 1 UNK -0.2734
59 O14 2.0657 -2.2333 -1.2723 O.2 1 UNK -0.2737
60 C39 3.3915 -3.0998 1.8110 C.3 1 UNK 0.0506
61 C40 3.1435 -4.3337 2.6276 C.2 1 UNK 0.2127
62 N3 1.9185 -4.8847 2.5546 N.am 1 UNK -0.3293
63 O15 4.0372 -4.7909 3.3207 O.2 1 UNK -0.2760
64 N4 8.0259 -3.0858 -0.7703 N.am 1 UNK -0.2970
65 C41 8.8879 -2.8313 -1.7738 C.2 1 UNK 0.2619
66 C42 10.1863 -3.5844 -1.7534 C.3 1 UNK 0.0549
67 O16 8.6714 -2.0345 -2.6725 O.2 1 UNK -0.2696
68 C43 10.9523 -3.2745 -0.4513 C.3 1 UNK 0.0013
69 N5 9.9210 -5.0274 -1.8487 N.4 1 UNK 0.2336
70 C44 11.2640 -1.7680 -0.3552 C.3 1 UNK -0.0412
71 C45 11.1513 -5.7400 -2.2237 C.3 1 UNK -0.0441
72 C46 11.9173 -1.4669 1.0060 C.3 1 UNK -0.0625
73 C47 12.2231 -1.3546 -1.4876 C.3 1 UNK -0.0625
74 C48 -6.7773 -2.9398 -0.3664 C.3 1 UNK 0.1297
75 N6 -2.4330 -3.7710 0.0649 N.am 1 UNK -0.2985
76 C49 -3.5295 -4.4136 0.7665 C.3 1 UNK 0.1250
77 O17 -8.2207 -3.9422 -1.9536 O.2 1 UNK -0.2736
78 N7 -5.4127 -3.4296 -0.3704 N.am 1 UNK -0.2998
79 C50 -4.7498 -3.5395 0.7972 C.2 1 UNK 0.2386
80 O18 -5.1065 -3.0236 1.8439 O.2 1 UNK -0.2734
81 C51 -9.7487 -6.0937 -0.9339 C.2 1 UNK 0.0664
82 O19 -10.3982 -5.5007 -0.0311 O.co2 1 UNK -0.5475
83 O20 -10.2436 -6.4557 -2.0340 O.co2 1 UNK -0.5475
84 C52 -8.2925 -6.3846 -0.6905 C.3 1 UNK 0.0886
85 N8 -7.6048 -5.2098 -0.1784 N.am 1 UNK -0.3017
86 C53 -7.6070 -4.0727 -0.9060 C.2 1 UNK 0.2370
87 C54 -5.6035 -7.4886 -0.0845 C.ar 1 UNK 0.0277
88 C55 -4.9733 -7.9570 -1.2405 C.ar 1 UNK 0.1247
89 C56 -3.9670 -5.7094 0.0851 C.ar 1 UNK -0.0176
90 C57 -5.0762 -6.3891 0.5942 C.ar 1 UNK -0.0450
91 C58 -3.8133 -7.3293 -1.7037 C.ar 1 UNK -0.0192
92 C59 -3.3030 -6.2115 -1.0373 C.ar 1 UNK -0.0529
93 O21 -5.4956 -9.0462 -1.9284 O.3 1 UNK -0.5062
94 C60 -8.0951 -7.6118 0.2062 C.ar 1 UNK -0.0070
95 C61 -9.2084 -8.2223 0.7920 C.ar 1 UNK -0.0141
96 C62 -7.7994 -9.9333 1.7545 C.ar 1 UNK 0.0219
97 C63 -6.8218 -8.1434 0.4449 C.ar 1 UNK 0.0326
98 C64 -9.0661 -9.3791 1.5611 C.ar 1 UNK 0.1207
99 O22 -10.1828 -9.9777 2.1318 O.3 1 UNK -0.5066
100 C65 -6.6786 -9.3117 1.1997 C.ar 1 UNK 0.1284
101 O23 -5.4165 -9.8587 1.4024 O.3 1 UNK -0.5060
102 H -2.2996 -0.7705 -0.3641 H 1 UNK 0.0659
103 H1 1.6699 -0.9803 0.9855 H 1 UNK 0.0659
104 H2 -6.8056 -1.9518 -2.2564 H 1 UNK 0.0667
105 H3 7.4430 -1.2748 0.9949 H 1 UNK 0.0667
106 H4 5.0778 -0.1131 -1.6566 H 1 UNK 0.0637
107 H5 5.9254 -0.3745 2.4542 H 1 UNK 0.0622
108 H6 -5.6624 0.0572 -2.8835 H 1 UNK 0.0622
109 H7 -3.8592 1.6108 -2.3905 H 1 UNK 0.0655
110 H8 3.8343 0.7500 2.9547 H 1 UNK 0.0655
111 H9 -8.3137 -0.8402 -0.0958 H 1 UNK 0.2103
112 H10 7.4282 0.0674 -1.5255 H 1 UNK 0.2103
113 H11 1.6846 5.5434 -0.3635 H 1 UNK 0.0687
114 H12 1.6286 3.3091 -0.1784 H 1 UNK 0.1084
115 H13 -0.4325 6.8805 -1.0236 H 1 UNK 0.0648
116 H14 -1.9890 5.5219 -2.4059 H 1 UNK 0.0647
117 H15 -0.1139 7.5562 0.4428 H 1 UNK 0.0912
118 H16 -1.7261 3.0197 -1.2135 H 1 UNK 0.0647
119 H17 2.4332 6.9344 1.9374 H 1 UNK 0.0373
120 H18 2.2958 7.1295 0.2074 H 1 UNK 0.0373
121 H19 1.8708 8.9537 3.4520 H 1 UNK 0.0679
122 H20 -0.6303 9.3226 1.8122 H 1 UNK 0.0622
123 H21 3.9344 9.0143 0.5195 H 1 UNK 0.2000
124 H22 3.9027 8.8138 2.1727 H 1 UNK 0.2000
125 H23 3.5755 10.3057 1.5083 H 1 UNK 0.2000
126 H24 0.8156 5.0566 -2.8313 H 1 UNK 0.2100
127 H25 -1.8096 4.7533 0.3445 H 1 UNK 0.2100
128 H26 0.9115 11.2129 2.0088 H 1 UNK 0.2102
129 H27 1.9055 9.3546 -0.7927 H 1 UNK 0.0288
130 H28 1.5091 10.7238 0.2179 H 1 UNK 0.0288
131 H29 0.3726 9.4080 0.0442 H 1 UNK 0.0288
132 H30 -0.2519 8.8154 4.7754 H 1 UNK 0.0255
133 H31 -1.7949 8.9237 3.9626 H 1 UNK 0.0255
134 H32 -0.7643 10.3305 4.0718 H 1 UNK 0.0255
135 H33 -1.1569 2.3133 -3.5996 H 1 UNK 0.0584
136 H34 -1.1368 4.0126 -4.0016 H 1 UNK 0.0584
137 H35 -3.3354 2.5988 -2.8519 H 1 UNK 0.2095
138 H36 -5.8865 -0.9630 1.1879 H 1 UNK 0.0637
139 H37 6.4612 -2.1214 -1.7103 H 1 UNK 0.0624
140 H38 0.9509 -3.7693 1.2242 H 1 UNK 0.1498
141 H39 4.2782 -2.0604 -0.9783 H 1 UNK 0.1495
142 H40 -0.4645 -2.7533 -1.0258 H 1 UNK 0.0646
143 H41 3.3705 -4.5108 0.1610 H 1 UNK 0.0599
144 H42 2.6451 -2.3671 2.0367 H 1 UNK 0.0381
145 H43 4.3594 -2.7076 2.0437 H 1 UNK 0.0381
146 H44 1.2295 -4.4787 1.9804 H 1 UNK 0.1449
147 H45 1.7109 -5.6940 3.0754 H 1 UNK 0.1449
148 H46 8.2402 -3.7606 -0.0862 H 1 UNK 0.1497
149 H47 10.7838 -3.2808 -2.5875 H 1 UNK 0.0949
150 H48 11.8696 -3.8253 -0.4425 H 1 UNK 0.0327
151 H49 10.3452 -3.5567 0.3834 H 1 UNK 0.0327
152 H50 9.2052 -5.1935 -2.5562 H 1 UNK 0.2018
153 H51 9.5980 -5.3694 -0.9437 H 1 UNK 0.2018
154 H52 10.3531 -1.2144 -0.4487 H 1 UNK 0.0298
155 H53 11.4942 -5.3845 -3.1729 H 1 UNK 0.0777
156 H54 10.9506 -6.7891 -2.2871 H 1 UNK 0.0777
157 H55 11.9044 -5.5650 -1.4840 H 1 UNK 0.0777
158 H56 12.8275 -2.0223 1.0954 H 1 UNK 0.0232
159 H57 11.2488 -1.7486 1.7926 H 1 UNK 0.0232
160 H58 12.1296 -0.4205 1.0761 H 1 UNK 0.0232
161 H59 13.1366 -1.9049 -1.4000 H 1 UNK 0.0232
162 H60 12.4294 -0.3071 -1.4157 H 1 UNK 0.0232
163 H61 11.7695 -1.5647 -2.4337 H 1 UNK 0.0232
164 H62 -7.0921 -2.6544 0.6156 H 1 UNK 0.0624
165 H63 -2.3991 -3.7663 -0.9190 H 1 UNK 0.1498
166 H64 -3.1570 -4.6052 1.7511 H 1 UNK 0.0646
167 H65 -4.9756 -3.6790 -1.2166 H 1 UNK 0.1496
168 H66 -7.8477 -6.6281 -1.6327 H 1 UNK 0.0611
169 H67 -7.1424 -5.2435 0.6901 H 1 UNK 0.1497
170 H68 -5.5083 -6.0762 1.4776 H 1 UNK 0.0628
171 H69 -3.3317 -7.6926 -2.5410 H 1 UNK 0.0654
172 H70 -2.4387 -5.7585 -1.3731 H 1 UNK 0.0622
173 H71 -6.2731 -9.4672 -1.6182 H 1 UNK 0.2922
174 H72 -10.1458 -7.8133 0.6544 H 1 UNK 0.0658
175 H73 -7.6917 -10.7992 2.3055 H 1 UNK 0.0691
176 H74 -11.0324 -9.6048 2.0013 H 1 UNK 0.2921
177 H75 -5.3209 -10.6416 1.9083 H 1 UNK 0.2922
@<TRIPOS>BOND
1 2 1 ar
2 3 1 ar
3 5 3 ar
4 4 5 ar
5 6 2 ar
6 4 6 ar
7 2 7 1
8 8 3 1
9 9 23 1
10 74 9 1
11 10 25 1
12 49 10 1
13 9 11 1
14 10 12 1
15 13 8 1
16 7 14 1
17 15 13 ar
18 14 16 ar
19 17 12 ar
20 16 17 ar
21 18 12 ar
22 11 19 ar
23 20 13 ar
24 19 20 ar
25 14 21 ar
26 21 18 ar
27 16 22 1
28 15 24 1
29 26 37 1
30 27 26 1
31 45 27 1
32 26 28 1
33 28 40 1
34 27 29 1
35 30 39 1
36 30 43 1
37 28 31 1
38 31 41 1
39 37 32 1
40 29 33 1
41 33 31 1
42 33 46 1
43 34 30 1
44 32 34 1
45 32 35 1
46 30 36 1
47 36 42 1
48 35 38 1
49 38 36 1
50 38 44 1
51 1 45 1
52 46 47 1
53 11 48 ar
54 48 15 ar
55 49 64 1
56 51 49 1
57 75 52 am
58 53 51 am
59 54 4 1
60 54 50 1
61 52 54 1
62 50 55 am
63 56 53 1
64 55 56 1
65 56 60 1
66 51 57 2
67 52 58 2
68 55 59 2
69 60 61 1
70 61 62 am
71 61 63 2
72 64 65 am
73 65 66 1
74 66 69 1
75 65 67 2
76 66 68 1
77 68 70 1
78 69 71 1
79 70 72 1
80 70 73 1
81 74 78 1
82 76 75 1
83 76 79 1
84 89 76 1
85 86 77 2
86 78 79 am
87 79 80 2
88 81 82 ar
89 81 83 ar
90 84 81 1
91 84 85 1
92 94 84 1
93 86 74 1
94 85 86 am
95 87 88 ar
96 90 89 ar
97 87 90 ar
98 88 91 ar
99 91 92 ar
100 89 92 ar
101 88 93 1
102 95 94 ar
103 94 97 ar
104 98 95 ar
105 96 100 ar
106 97 87 1
107 98 96 ar
108 98 99 1
109 100 97 ar
110 100 101 1
111 5 102 1
112 6 103 1
113 9 104 1
114 10 105 1
115 17 106 1
116 18 107 1
117 19 108 1
118 20 109 1
119 21 110 1
120 23 111 1
121 25 112 1
122 26 113 1
123 27 114 1
124 28 115 1
125 31 116 1
126 32 117 1
127 33 118 1
128 34 119 1
129 34 120 1
130 36 121 1
131 38 122 1
132 39 123 1
133 39 124 1
134 39 125 1
135 40 126 1
136 41 127 1
137 42 128 1
138 43 129 1
139 43 130 1
140 43 131 1
141 44 132 1
142 44 133 1
143 44 134 1
144 46 135 1
145 46 136 1
146 47 137 1
147 48 138 1
148 49 139 1
149 50 140 1
150 53 141 1
151 54 142 1
152 56 143 1
153 60 144 1
154 60 145 1
155 62 146 1
156 62 147 1
157 64 148 1
158 66 149 1
159 68 150 1
160 68 151 1
161 69 152 1
162 69 153 1
163 70 154 1
164 71 155 1
165 71 156 1
166 71 157 1
167 72 158 1
168 72 159 1
169 72 160 1
170 73 161 1
171 73 162 1
172 73 163 1
173 74 164 1
174 75 165 1
175 76 166 1
176 78 167 1
177 84 168 1
178 85 169 1
179 90 170 1
180 91 171 1
181 92 172 1
182 93 173 1
183 95 174 1
184 96 175 1
185 99 176 1
186 101 177 1
@<TRIPOS>MOLECULE
FDBD00383
22 21 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.9002 -0.7200 -0.0500 O.co2 1 UNK -0.5498
2 O1 -2.9187 1.3278 -0.0187 O.co2 1 UNK -0.5498
3 N 4.6948 0.4169 -0.0518 N.4 1 UNK 0.2185
4 C 0.9923 -0.5537 0.0589 C.3 1 UNK -0.0479
5 C1 -0.3095 0.2499 0.0713 C.3 1 UNK -0.0478
6 C2 2.2486 0.3228 0.0424 C.3 1 UNK -0.0126
7 C3 -1.5289 -0.6705 0.0139 C.3 1 UNK -0.0132
8 C4 3.5451 -0.4816 -0.0477 C.3 1 UNK -0.0354
9 C5 -2.8236 0.1085 -0.0184 C.2 1 UNK 0.0417
10 H 5.5536 -0.1301 -0.1121 H 1 UNK 0.1994
11 H1 4.7008 0.9654 0.8082 H 1 UNK 0.1994
12 H2 4.6337 1.0435 -0.8543 H 1 UNK 0.1994
13 H3 0.9998 -1.1736 -0.8132 H 1 UNK 0.0267
14 H4 1.0186 -1.1262 0.9625 H 1 UNK 0.0267
15 H5 -0.3247 0.9025 -0.7765 H 1 UNK 0.0269
16 H6 -0.3519 0.8116 0.9810 H 1 UNK 0.0269
17 H7 2.2702 0.9025 0.9415 H 1 UNK 0.0317
18 H8 2.1952 0.9373 -0.8319 H 1 UNK 0.0317
19 H9 -1.5266 -1.3016 0.8780 H 1 UNK 0.0325
20 H10 -1.4667 -1.2467 -0.8856 H 1 UNK 0.0325
21 H11 3.6128 -1.1388 0.7940 H 1 UNK 0.0813
22 H12 3.5419 -1.0496 -0.9545 H 1 UNK 0.0813
@<TRIPOS>BOND
1 1 9 ar
2 2 9 ar
3 3 8 1
4 4 5 1
5 4 6 1
6 5 7 1
7 6 8 1
8 7 9 1
9 3 10 1
10 3 11 1
11 3 12 1
12 4 13 1
13 4 14 1
14 5 15 1
15 5 16 1
16 6 17 1
17 6 18 1
18 7 19 1
19 7 20 1
20 8 21 1
21 8 22 1
@<TRIPOS>MOLECULE
FDBD00384
46 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.0904 0.2476 0.6896 O.3 1 UNK -0.4951
2 N 2.6179 -1.5874 0.4722 N.4 1 UNK 0.2357
3 C 0.8436 0.7299 0.7392 C.3 1 UNK 0.0089
4 C1 1.9994 0.6523 -0.2979 C.3 1 UNK 0.0122
5 C2 2.1891 -0.8185 -0.7172 C.3 1 UNK -0.0134
6 C3 1.2668 -0.1262 1.9644 C.3 1 UNK -0.0024
7 C4 0.7034 2.2128 1.1809 C.3 1 UNK -0.0427
8 C5 1.7963 1.6099 -1.4891 C.3 1 UNK -0.0443
9 C6 -0.4488 0.1168 0.1696 C.ar 1 UNK -0.0337
10 C7 0.9239 -1.3379 -1.4314 C.3 1 UNK 0.0161
11 C8 1.6672 -1.5603 1.5865 C.3 1 UNK -0.0311
12 C9 0.4904 3.1691 0.0063 C.3 1 UNK -0.0522
13 C10 1.6129 3.0500 -1.0187 C.3 1 UNK -0.0526
14 C11 -0.3865 -0.8713 -0.8393 C.ar 1 UNK -0.0381
15 C12 -1.7131 0.4623 0.6814 C.ar 1 UNK -0.0160
16 C13 3.0355 -2.9513 0.1632 C.3 1 UNK -0.0428
17 C14 -1.5709 -1.4389 -1.3401 C.ar 1 UNK -0.0546
18 C15 -2.8814 -0.1153 0.1798 C.ar 1 UNK 0.1204
19 C16 -2.8112 -1.0609 -0.8351 C.ar 1 UNK -0.0197
20 C17 -5.2441 -0.3827 0.1356 C.3 1 UNK 0.0788
21 H 3.4448 -1.0851 0.7952 H 1 UNK 0.2033
22 H1 2.9056 0.9938 0.1572 H 1 UNK 0.0364
23 H2 2.9648 -0.9350 -1.4450 H 1 UNK 0.0857
24 H3 0.4456 -0.1708 2.6489 H 1 UNK 0.0325
25 H4 2.1253 0.3411 2.3996 H 1 UNK 0.0325
26 H5 1.5953 2.5005 1.6973 H 1 UNK 0.0274
27 H6 -0.1608 2.2794 1.8083 H 1 UNK 0.0274
28 H7 0.9266 1.3081 -2.0344 H 1 UNK 0.0270
29 H8 2.6669 1.5659 -2.1097 H 1 UNK 0.0270
30 H9 0.9402 -2.4072 -1.3979 H 1 UNK 0.0368
31 H10 0.9592 -0.9410 -2.4244 H 1 UNK 0.0368
32 H11 2.1174 -2.0290 2.4366 H 1 UNK 0.0815
33 H12 0.7839 -2.0812 1.2810 H 1 UNK 0.0815
34 H13 0.4612 4.1729 0.3755 H 1 UNK 0.0266
35 H14 -0.4316 2.9138 -0.4729 H 1 UNK 0.0266
36 H15 1.3780 3.6635 -1.8633 H 1 UNK 0.0265
37 H16 2.5233 3.3683 -0.5553 H 1 UNK 0.0265
38 H17 -1.7783 1.1562 1.4425 H 1 UNK 0.0657
39 H18 2.1923 -3.5132 -0.1806 H 1 UNK 0.0778
40 H19 3.4349 -3.4101 1.0435 H 1 UNK 0.0778
41 H20 3.7854 -2.9305 -0.5998 H 1 UNK 0.0778
42 H21 -1.5200 -2.1445 -2.0914 H 1 UNK 0.0622
43 H22 -3.6748 -1.4811 -1.2128 H 1 UNK 0.0654
44 H23 -6.1218 -0.0106 0.6215 H 1 UNK 0.0660
45 H24 -5.1772 -1.4406 0.2813 H 1 UNK 0.0660
46 H25 -5.2987 -0.1697 -0.9116 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 18 1
2 1 20 1
3 2 5 1
4 2 11 1
5 2 16 1
6 3 4 1
7 3 6 1
8 3 7 1
9 3 9 1
10 4 5 1
11 4 8 1
12 5 10 1
13 6 11 1
14 7 12 1
15 8 13 1
16 9 14 ar
17 9 15 ar
18 10 14 1
19 12 13 1
20 14 17 ar
21 15 18 ar
22 17 19 ar
23 18 19 ar
24 2 21 1
25 4 22 1
26 5 23 1
27 6 24 1
28 6 25 1
29 7 26 1
30 7 27 1
31 8 28 1
32 8 29 1
33 10 30 1
34 10 31 1
35 11 32 1
36 11 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 15 38 1
42 16 39 1
43 16 40 1
44 16 41 1
45 17 42 1
46 19 43 1
47 20 44 1
48 20 45 1
49 20 46 1
@<TRIPOS>MOLECULE
FDBD00387
52 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.3005 0.7579 -0.8901 O.3 1 UNK -0.4607
2 C -1.4616 -0.0696 -0.7204 C.3 1 UNK 0.1133
3 H -1.4041 -0.8980 -1.3952 H 1 UNK 0.0738
4 C1 -1.5307 -0.6624 0.7076 C.3 1 UNK 0.0278
5 H1 -1.3499 0.1232 1.4112 H 1 UNK 0.0356
6 H2 -0.7916 -1.4301 0.8036 H 1 UNK 0.0356
7 C2 -2.9254 -1.2656 0.9921 C.3 1 UNK -0.0157
8 H3 -2.9126 -1.7158 1.9627 H 1 UNK 0.0853
9 C3 -3.2709 -2.2529 -0.1426 C.3 1 UNK -0.0044
10 H4 -2.4036 -2.7400 -0.5368 H 1 UNK 0.0322
11 H5 -3.9154 -3.0289 0.2142 H 1 UNK 0.0322
12 C4 -3.9899 -1.3896 -1.1985 C.3 1 UNK -0.0044
13 H6 -4.9738 -1.7490 -1.4169 H 1 UNK 0.0322
14 H7 -3.4536 -1.3997 -2.1244 H 1 UNK 0.0322
15 C5 -4.0043 0.0294 -0.5917 C.3 1 UNK -0.0157
16 H8 -4.8527 0.6117 -0.8850 H 1 UNK 0.0853
17 N -3.9450 -0.2086 0.8621 N.4 1 UNK 0.2435
18 C6 -3.6259 1.0041 1.6354 C.3 1 UNK -0.0410
19 H9 -4.3888 1.7379 1.4790 H 1 UNK 0.0778
20 H10 -3.5736 0.7601 2.6759 H 1 UNK 0.0778
21 H11 -2.6835 1.3951 1.3129 H 1 UNK 0.0778
22 C7 -5.2454 -0.7010 1.3456 C.3 1 UNK -0.0410
23 H12 -5.1757 -0.9267 2.3892 H 1 UNK 0.0778
24 H13 -5.9909 0.0511 1.1923 H 1 UNK 0.0778
25 H14 -5.5147 -1.5853 0.8067 H 1 UNK 0.0778
26 C8 -2.7209 0.7674 -1.0384 C.3 1 UNK 0.0278
27 H15 -2.7682 0.9238 -2.0959 H 1 UNK 0.0356
28 H16 -2.6582 1.7032 -0.5235 H 1 UNK 0.0356
29 C9 0.8473 0.0724 -0.8184 C.2 1 UNK 0.3105
30 C10 2.0898 0.9033 -1.0041 C.3 1 UNK 0.0564
31 H17 2.0286 1.3100 -1.9919 H 1 UNK 0.0413
32 C11 3.3771 0.0569 -0.9136 C.3 1 UNK -0.0404
33 H18 3.2957 -0.7641 -1.5949 H 1 UNK 0.0273
34 H19 4.2176 0.6691 -1.1659 H 1 UNK 0.0273
35 C12 3.5680 -0.5010 0.5107 C.3 1 UNK -0.0552
36 H20 3.6620 0.3101 1.2022 H 1 UNK 0.0263
37 H21 2.7214 -1.0992 0.7760 H 1 UNK 0.0263
38 C13 4.8415 -1.3649 0.5562 C.3 1 UNK -0.0653
39 H22 5.6880 -0.7666 0.2910 H 1 UNK 0.0230
40 H23 4.9744 -1.7526 1.5446 H 1 UNK 0.0230
41 H24 4.7472 -2.1759 -0.1354 H 1 UNK 0.0230
42 C14 2.1554 2.0701 0.0028 C.3 1 UNK -0.0404
43 H25 1.8804 1.7069 0.9710 H 1 UNK 0.0273
44 H26 3.1512 2.4611 0.0240 H 1 UNK 0.0273
45 C15 1.1792 3.1913 -0.4040 C.3 1 UNK -0.0552
46 H27 0.1992 2.7782 -0.5217 H 1 UNK 0.0263
47 H28 1.1668 3.9437 0.3567 H 1 UNK 0.0263
48 C16 1.6261 3.8208 -1.7368 C.3 1 UNK -0.0653
49 H29 1.6419 3.0695 -2.4985 H 1 UNK 0.0230
50 H30 0.9408 4.5946 -2.0133 H 1 UNK 0.0230
51 H31 2.6060 4.2356 -1.6245 H 1 UNK 0.0230
52 O1 0.9061 -1.1328 -0.6254 O.2 1 UNK -0.2505
@<TRIPOS>BOND
1 1 29 1
2 29 52 2
3 29 30 1
4 17 7 1
5 7 9 1
6 7 4 1
7 15 17 1
8 15 12 1
9 26 15 1
10 2 26 1
11 2 1 1
12 2 4 1
13 17 22 1
14 17 18 1
15 9 12 1
16 30 42 1
17 30 32 1
18 42 45 1
19 32 35 1
20 45 48 1
21 35 38 1
22 7 8 1
23 4 6 1
24 4 5 1
25 15 16 1
26 26 28 1
27 26 27 1
28 2 3 1
29 12 14 1
30 12 13 1
31 9 11 1
32 9 10 1
33 22 25 1
34 22 24 1
35 22 23 1
36 18 21 1
37 18 20 1
38 18 19 1
39 30 31 1
40 42 44 1
41 42 43 1
42 32 34 1
43 32 33 1
44 45 47 1
45 45 46 1
46 48 51 1
47 48 50 1
48 48 49 1
49 35 37 1
50 35 36 1
51 38 41 1
52 38 40 1
53 38 39 1
@<TRIPOS>MOLECULE
FDBD00388
34 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -4.1704 -0.1302 -1.2041 S.3 1 UNK -0.1251
2 O 5.4796 0.9561 0.1191 O.3 1 UNK -0.4533
3 O1 4.4522 -0.9526 0.8414 O.2 1 UNK -0.2259
4 N 0.9632 1.0304 -0.7801 N.4 1 UNK -0.2229
5 N1 1.5410 -0.8579 0.2397 N.4 1 UNK -0.2230
6 N2 3.2561 0.7720 -0.2173 N.am 1 UNK -0.1827
7 C -0.1979 0.3115 -0.6556 C.3 1 UNK 0.1752
8 C1 0.1890 -0.8628 -0.0162 C.3 1 UNK 0.1742
9 C2 -2.4654 -0.4030 -0.7449 C.3 1 UNK 0.0121
10 C3 -1.5133 0.5795 -1.0360 C.3 1 UNK 0.0025
11 C4 -0.7806 -1.8389 0.2687 C.3 1 UNK -0.0099
12 C5 1.9731 0.2905 -0.2308 C.3 1 UNK 0.3586
13 C6 -4.7579 0.6761 0.3007 C.3 1 UNK -0.0019
14 C7 -2.1078 -1.5914 -0.1041 C.3 1 UNK -0.0441
15 C8 -6.2362 0.3778 0.5243 C.3 1 UNK -0.0465
16 C9 -6.7446 1.0482 1.7922 C.3 1 UNK -0.0645
17 C10 4.3903 0.1450 0.3014 C.2 1 UNK 0.4096
18 C11 6.7297 0.4497 0.6016 C.3 1 UNK 0.0833
19 H 1.0534 1.9203 -1.1915 H 1 UNK 0.3128
20 H1 2.0699 -1.5620 0.6798 H 1 UNK 0.3128
21 H2 3.3934 1.6604 -0.6187 H 1 UNK 0.1652
22 H3 -1.7712 1.4597 -1.5091 H 1 UNK 0.0672
23 H4 -0.5207 -2.7184 0.7420 H 1 UNK 0.0661
24 H5 -4.6219 1.7335 0.2096 H 1 UNK 0.0380
25 H6 -4.1998 0.3027 1.1338 H 1 UNK 0.0380
26 H7 -2.8325 -2.2979 0.0978 H 1 UNK 0.0630
27 H8 -6.3700 -0.6803 0.6107 H 1 UNK 0.0271
28 H9 -6.7897 0.7602 -0.3077 H 1 UNK 0.0271
29 H10 -6.2005 0.6762 2.6351 H 1 UNK 0.0230
30 H11 -7.7854 0.8334 1.9165 H 1 UNK 0.0230
31 H12 -6.6054 2.1064 1.7165 H 1 UNK 0.0230
32 H13 7.5029 1.1630 0.4060 H 1 UNK 0.0661
33 H14 6.9582 -0.4695 0.1038 H 1 UNK 0.0661
34 H15 6.6618 0.2773 1.6554 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 9 1
2 1 13 1
3 2 17 1
4 2 18 1
5 3 17 2
6 4 7 1
7 4 12 1
8 5 8 1
9 5 12 1
10 6 12 1
11 6 17 am
12 7 8 1
13 7 10 1
14 8 11 1
15 9 10 1
16 9 14 1
17 11 14 1
18 13 15 1
19 15 16 1
20 4 19 1
21 5 20 1
22 6 21 1
23 10 22 1
24 11 23 1
25 13 24 1
26 13 25 1
27 14 26 1
28 15 27 1
29 15 28 1
30 16 29 1
31 16 30 1
32 16 31 1
33 18 32 1
34 18 33 1
35 18 34 1
@<TRIPOS>MOLECULE
FDBD00389
65 67 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.8404 2.5564 0.4531 O.2 1 UNK -0.2694
2 O1 1.5080 -2.9272 -0.7730 O.co2 1 UNK -0.5479
3 O2 1.3256 -1.5101 1.0031 O.co2 1 UNK -0.5479
4 O3 -4.2455 2.4494 -0.3021 O.3 1 UNK -0.4610
5 O4 -2.7200 3.0794 1.3071 O.2 1 UNK -0.2444
6 N 2.5845 0.4925 -0.2987 N.am 1 UNK -0.2853
7 N1 -0.6829 1.9644 -0.0651 N.4 1 UNK 0.2457
8 C 4.6047 -0.7018 -0.2000 C.3 1 UNK -0.0203
9 C1 4.0063 0.6978 -0.0361 C.3 1 UNK 0.0297
10 C2 3.8072 -1.2534 -1.3731 C.3 1 UNK -0.0245
11 C3 2.3892 -0.7650 -1.0364 C.3 1 UNK 0.0662
12 C4 6.1150 -0.6170 -0.3168 C.3 1 UNK -0.0485
13 C5 4.4449 1.2547 1.3143 C.3 1 UNK -0.0340
14 C6 6.6716 0.0093 0.9707 C.3 1 UNK -0.0527
15 C7 5.9809 1.3282 1.3528 C.3 1 UNK -0.0514
16 C8 1.6494 1.5117 -0.1722 C.2 1 UNK 0.2643
17 C9 1.6874 -1.7417 -0.1410 C.2 1 UNK 0.0622
18 C10 0.3258 1.2860 -0.8603 C.3 1 UNK 0.0531
19 C11 0.3743 1.8412 -2.2692 C.3 1 UNK -0.0129
20 C12 -2.0100 1.7958 -0.6450 C.3 1 UNK 0.0770
21 C13 -2.3989 0.3125 -0.7527 C.3 1 UNK 0.0048
22 C14 -2.9983 2.5186 0.2551 C.2 1 UNK 0.3560
23 C15 -2.4674 -0.4460 0.5804 C.3 1 UNK -0.0220
24 C16 -2.9113 -1.8803 0.4414 C.ar 1 UNK -0.0471
25 C17 -5.2876 3.0979 0.4337 C.3 1 UNK 0.0899
26 C18 -1.9617 -2.8712 0.2427 C.ar 1 UNK -0.0586
27 C19 -4.2624 -2.1851 0.5141 C.ar 1 UNK -0.0586
28 C20 -2.3726 -4.1979 0.1138 C.ar 1 UNK -0.0615
29 C21 -4.6732 -3.5118 0.3854 C.ar 1 UNK -0.0615
30 C22 -6.5948 2.9308 -0.3113 C.3 1 UNK -0.0306
31 C23 -3.7285 -4.5181 0.1852 C.ar 1 UNK -0.0617
32 H -0.4612 2.9592 -0.0242 H 1 UNK 0.2030
33 H1 -0.6845 1.5585 0.8706 H 1 UNK 0.2030
34 H2 4.5150 -1.3781 0.6243 H 1 UNK 0.0319
35 H3 4.3354 1.4667 -0.7035 H 1 UNK 0.0503
36 H4 3.8542 -2.3217 -1.4098 H 1 UNK 0.0290
37 H5 4.1626 -0.9344 -2.3306 H 1 UNK 0.0290
38 H6 1.7985 -0.6501 -1.9212 H 1 UNK 0.0562
39 H7 6.3780 -0.0084 -1.1567 H 1 UNK 0.0269
40 H8 6.5265 -1.5950 -0.4551 H 1 UNK 0.0269
41 H9 4.0971 0.6130 2.0967 H 1 UNK 0.0283
42 H10 4.0334 2.2327 1.4521 H 1 UNK 0.0283
43 H11 7.7152 0.2002 0.8319 H 1 UNK 0.0265
44 H12 6.4909 -0.6848 1.7647 H 1 UNK 0.0265
45 H13 6.2818 1.5922 2.3451 H 1 UNK 0.0266
46 H14 6.2776 2.0581 0.6289 H 1 UNK 0.0266
47 H15 0.0979 0.2435 -0.9384 H 1 UNK 0.0947
48 H16 0.6006 2.8864 -2.2331 H 1 UNK 0.0289
49 H17 -0.5749 1.6979 -2.7419 H 1 UNK 0.0289
50 H18 1.1314 1.3314 -2.8276 H 1 UNK 0.0289
51 H19 -2.0174 2.1984 -1.6363 H 1 UNK 0.0969
52 H20 -1.6762 -0.1746 -1.3734 H 1 UNK 0.0329
53 H21 -3.3904 0.2949 -1.1546 H 1 UNK 0.0329
54 H22 -3.1581 0.0604 1.2218 H 1 UNK 0.0315
55 H23 -1.4752 -0.4639 0.9806 H 1 UNK 0.0315
56 H24 -5.0620 4.1391 0.5332 H 1 UNK 0.0694
57 H25 -5.3681 2.6613 1.4073 H 1 UNK 0.0694
58 H26 -0.9598 -2.6292 0.1907 H 1 UNK 0.0620
59 H27 -4.9576 -1.4369 0.6621 H 1 UNK 0.0620
60 H28 -1.6736 -4.9425 -0.0344 H 1 UNK 0.0618
61 H29 -5.6762 -3.7488 0.4383 H 1 UNK 0.0618
62 H30 -6.5095 3.3687 -1.2839 H 1 UNK 0.0262
63 H31 -7.3790 3.4164 0.2310 H 1 UNK 0.0262
64 H32 -6.8198 1.8892 -0.4076 H 1 UNK 0.0262
65 H33 -4.0326 -5.4997 0.0899 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 16 2
2 2 17 ar
3 3 17 ar
4 4 22 1
5 4 25 1
6 5 22 2
7 6 9 1
8 6 11 1
9 6 16 am
10 7 18 1
11 7 20 1
12 8 9 1
13 8 10 1
14 8 12 1
15 9 13 1
16 10 11 1
17 11 17 1
18 12 14 1
19 13 15 1
20 14 15 1
21 16 18 1
22 18 19 1
23 20 21 1
24 20 22 1
25 21 23 1
26 23 24 1
27 24 26 ar
28 24 27 ar
29 25 30 1
30 26 28 ar
31 27 29 ar
32 28 31 ar
33 29 31 ar
34 7 32 1
35 7 33 1
36 8 34 1
37 9 35 1
38 10 36 1
39 10 37 1
40 11 38 1
41 12 39 1
42 12 40 1
43 13 41 1
44 13 42 1
45 14 43 1
46 14 44 1
47 15 45 1
48 15 46 1
49 18 47 1
50 19 48 1
51 19 49 1
52 19 50 1
53 20 51 1
54 21 52 1
55 21 53 1
56 23 54 1
57 23 55 1
58 25 56 1
59 25 57 1
60 26 58 1
61 27 59 1
62 28 60 1
63 29 61 1
64 30 62 1
65 30 63 1
66 30 64 1
67 31 65 1
@<TRIPOS>MOLECULE
FDBD00390
168 171 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -1.1510 6.1734 1.6562 C.3 1 UNK 0.1173
2 C1 -2.6545 6.0608 1.9787 C.3 1 UNK 0.0738
3 N -3.3892 5.5818 0.8218 N.am 1 UNK -0.2709
4 C2 -0.5391 4.7606 1.6002 C.3 1 UNK 0.0072
5 C3 -3.7053 4.2763 0.7301 C.2 1 UNK 0.2401
6 C4 0.9289 4.8209 1.1367 C.3 1 UNK 0.1020
7 C5 1.5305 3.4485 1.2338 C.2 1 UNK 0.2341
8 O 3.9310 0.7287 0.6262 O.3 1 UNK -0.3897
9 C6 2.9103 1.1353 -0.2870 C.3 1 UNK 0.0792
10 C7 1.5523 1.1720 0.4484 C.3 1 UNK 0.1254
11 C8 2.9022 0.2182 -1.5264 C.3 1 UNK -0.0367
12 O1 -3.4131 3.4429 1.5730 O.2 1 UNK -0.2735
13 N1 -3.1956 7.3477 2.4494 N.4 1 UNK 0.2483
14 O2 -0.9620 6.8404 0.4040 O.3 1 UNK -0.3843
15 N2 1.0067 2.5160 0.4158 N.am 1 UNK -0.3003
16 O3 2.4422 3.2283 2.0154 O.2 1 UNK -0.2738
17 C9 0.5430 0.1674 -0.0418 C.2 1 UNK 0.2391
18 O4 -0.4445 0.5633 -0.6406 O.2 1 UNK -0.2734
19 N3 0.7678 -1.1413 0.2049 N.am 1 UNK -0.2858
20 N4 1.6809 5.7755 1.9336 N.am 1 UNK -0.3039
21 C10 -3.2295 8.3817 1.4010 C.3 1 UNK 0.0092
22 C11 -4.4461 8.1807 0.4757 C.3 1 UNK 0.0057
23 N5 -5.6611 7.9766 1.2779 N.4 1 UNK 0.2223
24 C12 -4.4692 3.8851 -0.5037 C.3 1 UNK 0.1281
25 C13 -5.7337 4.7606 -0.6090 C.3 1 UNK 0.0836
26 C14 -6.8940 3.9430 -0.0008 C.3 1 UNK -0.0087
27 C15 -6.4638 2.4640 -0.0321 C.3 1 UNK 0.0180
28 N6 -5.0590 2.5696 -0.3657 N.am 1 UNK -0.2857
29 O5 -6.0127 5.0025 -1.9902 O.3 1 UNK -0.3894
30 C16 -0.1810 -2.1407 -0.2393 C.3 1 UNK 0.1047
31 C17 0.5742 -3.4491 0.0688 C.3 1 UNK 0.0018
32 C18 2.0002 -3.0633 0.5201 C.3 1 UNK 0.0731
33 C19 1.9578 -1.5728 0.9055 C.3 1 UNK 0.0416
34 O6 2.8902 -3.2253 -0.5871 O.3 1 UNK -0.3902
35 C20 -1.4336 -2.0889 0.5900 C.2 1 UNK 0.2343
36 O7 -1.5743 -1.2271 1.4435 O.2 1 UNK -0.2738
37 N7 -2.3581 -3.0317 0.3270 N.am 1 UNK -0.3003
38 C21 -4.3097 1.4636 -0.5615 C.2 1 UNK 0.2391
39 C22 -4.9848 0.1208 -0.4788 C.3 1 UNK 0.1259
40 O8 -3.1144 1.5108 -0.8039 O.2 1 UNK -0.2734
41 N8 -4.1100 -0.8443 0.1626 N.am 1 UNK -0.3003
42 C23 -4.5814 -2.0747 0.4472 C.2 1 UNK 0.2367
43 C24 -3.6003 -3.0253 1.0784 C.3 1 UNK 0.1282
44 O9 -5.7268 -2.4286 0.2153 O.2 1 UNK -0.2737
45 C25 -4.1555 -4.4583 1.2158 C.3 1 UNK 0.1119
46 C26 -4.4298 -5.0826 -0.1687 C.3 1 UNK 0.1082
47 C27 -5.2404 -6.3648 -0.0087 C.ar 1 UNK -0.0164
48 O10 -3.2298 -5.2643 1.9507 O.3 1 UNK -0.3865
49 O11 -3.2058 -5.3560 -0.8578 O.3 1 UNK -0.3845
50 C28 -6.5925 -6.3756 -0.3597 C.ar 1 UNK -0.0526
51 C29 -7.3423 -7.5459 -0.2152 C.ar 1 UNK -0.0198
52 C30 -6.7396 -8.7050 0.2802 C.ar 1 UNK 0.1169
53 C31 -5.3871 -8.6953 0.6305 C.ar 1 UNK -0.0198
54 C32 -4.6374 -7.5255 0.4847 C.ar 1 UNK -0.0526
55 O12 -7.4859 -9.8686 0.4245 O.3 1 UNK -0.5068
56 C33 -5.3717 -0.3696 -1.8909 C.3 1 UNK 0.0868
57 C34 -6.3800 0.5869 -2.5559 C.3 1 UNK 0.0156
58 C35 -7.7613 0.4273 -1.8941 C.3 1 UNK -0.0329
59 N9 -8.6064 1.5770 -2.2470 N.4 1 UNK 0.2186
60 O13 -4.2048 -0.4909 -2.7093 O.3 1 UNK -0.3893
61 C36 5.4059 3.0081 -3.3206 C.3 1 UNK -0.0530
62 C37 5.0802 4.4775 -2.9912 C.3 1 UNK -0.0531
63 C38 5.9378 -1.5735 -1.3483 C.3 1 UNK -0.0479
64 C39 6.1270 -0.0682 -1.0766 C.3 1 UNK -0.0436
65 C40 5.8276 0.7273 -2.3606 C.3 1 UNK -0.0505
66 C41 5.6543 2.2193 -2.0216 C.3 1 UNK -0.0528
67 C42 3.5755 4.6397 -2.6983 C.3 1 UNK -0.0530
68 C43 3.2226 4.0225 -1.3311 C.3 1 UNK -0.0526
69 C44 5.0908 -1.9720 0.9968 C.3 1 UNK -0.0533
70 C45 6.1374 -2.3888 -0.0552 C.3 1 UNK -0.0439
71 C46 3.8350 4.8593 -0.1916 C.3 1 UNK -0.0448
72 C47 3.0744 6.1929 -0.0599 C.3 1 UNK 0.0240
73 C48 5.3540 -2.6980 2.3293 C.3 1 UNK -0.0650
74 C49 2.7120 6.4449 1.3782 C.2 1 UNK 0.2136
75 C50 7.5687 0.2139 -0.6121 C.3 1 UNK -0.0624
76 C51 5.9897 -3.8880 -0.3773 C.3 1 UNK -0.0624
77 O14 3.3608 7.2624 2.0096 O.2 1 UNK -0.2758
78 H -0.6656 6.7438 2.4204 H 1 UNK 0.0669
79 H1 -2.7718 5.3502 2.7700 H 1 UNK 0.1104
80 H2 -3.6544 6.2073 0.1093 H 1 UNK 0.1541
81 H3 -1.1000 4.1619 0.9133 H 1 UNK 0.0315
82 H4 -0.5731 4.3319 2.5800 H 1 UNK 0.0315
83 H5 0.9676 5.1506 0.1195 H 1 UNK 0.0595
84 H6 3.9244 1.3137 1.3999 H 1 UNK 0.2099
85 H7 3.1066 2.1237 -0.6467 H 1 UNK 0.0614
86 H8 1.7571 0.8834 1.4582 H 1 UNK 0.0621
87 H9 2.7091 -0.7896 -1.2231 H 1 UNK 0.0255
88 H10 3.8537 0.2681 -2.0132 H 1 UNK 0.0255
89 H11 2.1381 0.5397 -2.2030 H 1 UNK 0.0255
90 H12 -2.6131 7.6830 3.2166 H 1 UNK 0.2036
91 H13 -4.1583 7.1823 2.7430 H 1 UNK 0.2036
92 H14 -1.3969 6.3349 -0.3005 H 1 UNK 0.2101
93 H15 0.2670 2.7420 -0.1933 H 1 UNK 0.1496
94 H16 1.4389 5.9330 2.8748 H 1 UNK 0.1494
95 H17 -2.3329 8.3223 0.8201 H 1 UNK 0.0868
96 H18 -3.3071 9.3416 1.8673 H 1 UNK 0.0868
97 H19 -4.2824 7.3235 -0.1434 H 1 UNK 0.0866
98 H20 -4.5705 9.0511 -0.1341 H 1 UNK 0.0866
99 H21 -5.5479 7.1477 1.8615 H 1 UNK 0.1996
100 H22 -6.4607 7.8491 0.6576 H 1 UNK 0.1996
101 H23 -5.8176 8.7914 1.8712 H 1 UNK 0.1996
102 H24 -3.7788 3.9620 -1.3176 H 1 UNK 0.0623
103 H25 -5.6067 5.6943 -0.1021 H 1 UNK 0.0617
104 H26 -7.7835 4.0798 -0.5796 H 1 UNK 0.0306
105 H27 -7.1028 4.2601 0.9996 H 1 UNK 0.0306
106 H28 -7.0013 1.9179 -0.7789 H 1 UNK 0.0465
107 H29 -6.6535 1.9388 0.8806 H 1 UNK 0.0465
108 H30 -6.1279 4.1561 -2.4499 H 1 UNK 0.2099
109 H31 -0.4815 -2.0213 -1.2593 H 1 UNK 0.0597
110 H32 0.6208 -4.0599 -0.8085 H 1 UNK 0.0313
111 H33 0.0726 -4.0039 0.8340 H 1 UNK 0.0313
112 H34 2.3292 -3.6694 1.3382 H 1 UNK 0.0610
113 H35 1.8602 -1.4428 1.9631 H 1 UNK 0.0490
114 H36 2.8419 -1.0260 0.6522 H 1 UNK 0.0490
115 H37 2.5894 -2.6748 -1.3270 H 1 UNK 0.2098
116 H38 -2.1944 -3.7142 -0.3634 H 1 UNK 0.1496
117 H39 -5.8742 0.2210 0.1076 H 1 UNK 0.0621
118 H40 -3.1824 -0.6027 0.3873 H 1 UNK 0.1496
119 H41 -3.4174 -2.6721 2.0717 H 1 UNK 0.0622
120 H42 -5.0844 -4.4144 1.7451 H 1 UNK 0.0646
121 H43 -4.9907 -4.3814 -0.7506 H 1 UNK 0.0670
122 H44 -2.3867 -5.3056 1.4728 H 1 UNK 0.2100
123 H45 -2.6813 -5.9912 -0.3456 H 1 UNK 0.2103
124 H46 -7.0375 -5.5194 -0.7257 H 1 UNK 0.0622
125 H47 -8.3412 -7.5541 -0.4744 H 1 UNK 0.0654
126 H48 -4.9423 -9.5515 0.9966 H 1 UNK 0.0654
127 H49 -3.6379 -7.5182 0.7414 H 1 UNK 0.0622
128 H50 -8.3930 -9.8756 0.1897 H 1 UNK 0.2921
129 H51 -5.8347 -1.3290 -1.7906 H 1 UNK 0.0618
130 H52 -6.4559 0.3553 -3.5978 H 1 UNK 0.0343
131 H53 -6.0439 1.5956 -2.4355 H 1 UNK 0.0343
132 H54 -7.6451 0.3823 -0.8314 H 1 UNK 0.0814
133 H55 -8.2216 -0.4747 -2.2398 H 1 UNK 0.0814
134 H56 -8.1667 2.4362 -1.9171 H 1 UNK 0.1994
135 H57 -9.5216 1.4735 -1.8088 H 1 UNK 0.1994
136 H58 -8.7173 1.6192 -3.2601 H 1 UNK 0.1994
137 H59 -3.7831 0.3777 -2.8019 H 1 UNK 0.2099
138 H60 6.2828 2.9682 -3.9325 H 1 UNK 0.0265
139 H61 4.5789 2.5737 -3.8424 H 1 UNK 0.0265
140 H62 5.3458 5.0933 -3.8249 H 1 UNK 0.0265
141 H63 5.6367 4.7717 -2.1260 H 1 UNK 0.0265
142 H64 6.6528 -1.8915 -2.0781 H 1 UNK 0.0270
143 H65 4.9433 -1.7363 -1.7081 H 1 UNK 0.0270
144 H66 5.4520 0.2340 -0.3033 H 1 UNK 0.0298
145 H67 4.9277 0.3574 -2.8059 H 1 UNK 0.0268
146 H68 6.6421 0.6129 -3.0450 H 1 UNK 0.0268
147 H69 4.8198 2.3421 -1.3632 H 1 UNK 0.0265
148 H70 6.5389 2.5843 -1.5429 H 1 UNK 0.0265
149 H71 3.0127 4.1466 -3.4631 H 1 UNK 0.0265
150 H72 3.3369 5.6826 -2.6793 H 1 UNK 0.0265
151 H73 3.6088 3.0257 -1.2837 H 1 UNK 0.0265
152 H74 2.1585 4.0095 -1.2198 H 1 UNK 0.0265
153 H75 4.1137 -2.2269 0.6429 H 1 UNK 0.0265
154 H76 5.1589 -0.9161 1.1563 H 1 UNK 0.0265
155 H77 7.1141 -2.2010 0.3394 H 1 UNK 0.0298
156 H78 4.8640 5.0567 -0.4087 H 1 UNK 0.0270
157 H79 3.7593 4.3160 0.7271 H 1 UNK 0.0270
158 H80 2.1810 6.1496 -0.6471 H 1 UNK 0.0358
159 H81 3.7013 6.9879 -0.4063 H 1 UNK 0.0358
160 H82 5.2877 -3.7553 2.1786 H 1 UNK 0.0230
161 H83 4.6249 -2.3942 3.0511 H 1 UNK 0.0230
162 H84 6.3323 -2.4489 2.6840 H 1 UNK 0.0230
163 H85 8.2547 -0.0841 -1.3773 H 1 UNK 0.0232
164 H86 7.7698 -0.3383 0.2821 H 1 UNK 0.0232
165 H87 7.6828 1.2600 -0.4185 H 1 UNK 0.0232
166 H88 5.0125 -4.0735 -0.7717 H 1 UNK 0.0232
167 H89 6.1282 -4.4601 0.5162 H 1 UNK 0.0232
168 H90 6.7258 -4.1717 -1.1002 H 1 UNK 0.0232
@<TRIPOS>BOND
1 1 2 1
2 4 1 1
3 1 14 1
4 2 3 1
5 2 13 1
6 3 5 am
7 5 12 2
8 6 4 1
9 6 7 1
10 20 6 1
11 7 15 am
12 7 16 2
13 9 8 1
14 10 9 1
15 9 11 1
16 15 10 1
17 10 17 1
18 13 21 1
19 17 18 2
20 17 19 am
21 19 33 1
22 74 20 am
23 21 22 1
24 22 23 1
25 5 24 1
26 24 25 1
27 24 28 1
28 25 26 1
29 25 29 1
30 27 26 1
31 28 27 1
32 28 38 am
33 19 30 1
34 30 31 1
35 30 35 1
36 31 32 1
37 33 32 1
38 32 34 1
39 35 36 2
40 35 37 am
41 38 40 2
42 38 39 1
43 39 41 1
44 39 56 1
45 42 41 am
46 42 44 2
47 37 43 1
48 43 42 1
49 43 45 1
50 45 46 1
51 45 48 1
52 46 47 1
53 46 49 1
54 47 50 ar
55 47 54 ar
56 50 51 ar
57 51 52 ar
58 53 52 ar
59 52 55 1
60 54 53 ar
61 56 57 1
62 56 60 1
63 57 58 1
64 58 59 1
65 62 61 1
66 61 66 1
67 64 63 1
68 65 64 1
69 64 75 1
70 66 65 1
71 67 62 1
72 68 67 1
73 70 69 1
74 63 70 1
75 70 76 1
76 71 68 1
77 72 71 1
78 69 73 1
79 74 72 1
80 74 77 2
81 1 78 1
82 2 79 1
83 3 80 1
84 4 81 1
85 4 82 1
86 6 83 1
87 8 84 1
88 9 85 1
89 10 86 1
90 11 87 1
91 11 88 1
92 11 89 1
93 13 90 1
94 13 91 1
95 14 92 1
96 15 93 1
97 20 94 1
98 21 95 1
99 21 96 1
100 22 97 1
101 22 98 1
102 23 99 1
103 23 100 1
104 23 101 1
105 24 102 1
106 25 103 1
107 26 104 1
108 26 105 1
109 27 106 1
110 27 107 1
111 29 108 1
112 30 109 1
113 31 110 1
114 31 111 1
115 32 112 1
116 33 113 1
117 33 114 1
118 34 115 1
119 37 116 1
120 39 117 1
121 41 118 1
122 43 119 1
123 45 120 1
124 46 121 1
125 48 122 1
126 49 123 1
127 50 124 1
128 51 125 1
129 53 126 1
130 54 127 1
131 55 128 1
132 56 129 1
133 57 130 1
134 57 131 1
135 58 132 1
136 58 133 1
137 59 134 1
138 59 135 1
139 59 136 1
140 60 137 1
141 61 138 1
142 61 139 1
143 62 140 1
144 62 141 1
145 63 142 1
146 63 143 1
147 64 144 1
148 65 145 1
149 65 146 1
150 66 147 1
151 66 148 1
152 67 149 1
153 67 150 1
154 68 151 1
155 68 152 1
156 69 153 1
157 69 154 1
158 70 155 1
159 71 156 1
160 71 157 1
161 72 158 1
162 72 159 1
163 73 160 1
164 73 161 1
165 73 162 1
166 75 163 1
167 75 164 1
168 75 165 1
169 76 166 1
170 76 167 1
171 76 168 1
@<TRIPOS>MOLECULE
FDBD00391
46 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.3829 -1.6475 -0.7722 O.3 1 UNK -0.4889
2 O1 2.7597 -2.0787 -2.1972 O.3 1 UNK -0.3831
3 O2 -4.2497 2.6837 -0.8588 O.2 1 UNK -0.2755
4 N 3.0100 0.2182 0.6956 N.4 1 UNK 0.2327
5 N1 -3.6842 0.7580 0.2581 N.am 1 UNK -0.2851
6 C 3.1635 1.6644 0.7777 C.3 1 UNK -0.0203
7 C1 2.9243 -0.2185 -0.6915 C.3 1 UNK -0.0033
8 C2 2.7730 -1.7370 -0.8082 C.3 1 UNK 0.1285
9 C3 3.2588 2.0624 2.2543 C.3 1 UNK -0.0193
10 C4 4.4478 2.0614 0.0422 C.3 1 UNK -0.0193
11 C5 1.9522 2.3423 0.1264 C.3 1 UNK -0.0193
12 C6 -1.6195 -0.4144 -0.2668 C.ar 1 UNK 0.0159
13 C7 1.4954 -2.2681 -0.1616 C.3 1 UNK 0.1204
14 C8 -1.3926 0.5325 -1.4097 C.3 1 UNK -0.0142
15 C9 -0.7436 -1.4778 -0.0238 C.ar 1 UNK 0.1256
16 C10 -2.7818 -0.2921 0.5051 C.ar 1 UNK 0.0401
17 C11 -1.9988 1.8960 -1.1129 C.3 1 UNK 0.0284
18 C12 -3.4222 1.8106 -0.5977 C.2 1 UNK 0.2175
19 C13 -1.0216 -2.3983 0.9877 C.ar 1 UNK -0.0195
20 C14 -3.0701 -1.2243 1.5047 C.ar 1 UNK -0.0400
21 C15 -2.1837 -2.2730 1.7487 C.ar 1 UNK -0.0565
22 H 3.5671 -1.7464 -2.6197 H 1 UNK 0.2102
23 H1 2.1578 -0.0553 1.1849 H 1 UNK 0.2020
24 H2 3.8245 -0.2205 1.1252 H 1 UNK 0.2020
25 H3 -4.5526 0.7421 0.7217 H 1 UNK 0.1548
26 H4 3.8156 0.0798 -1.2029 H 1 UNK 0.0841
27 H5 2.0575 0.2336 -1.1265 H 1 UNK 0.0841
28 H6 3.5954 -2.1835 -0.2893 H 1 UNK 0.0681
29 H7 4.1067 1.5842 2.6986 H 1 UNK 0.0287
30 H8 2.3691 1.7568 2.7642 H 1 UNK 0.0287
31 H9 3.3672 3.1241 2.3312 H 1 UNK 0.0287
32 H10 5.2859 1.5832 0.5045 H 1 UNK 0.0287
33 H11 4.5722 3.1231 0.0894 H 1 UNK 0.0287
34 H12 4.3821 1.7551 -0.9809 H 1 UNK 0.0287
35 H13 1.0617 2.0584 0.6474 H 1 UNK 0.0287
36 H14 1.8797 2.0368 -0.8965 H 1 UNK 0.0287
37 H15 2.0698 3.4048 0.1738 H 1 UNK 0.0287
38 H16 1.4364 -3.3275 -0.2994 H 1 UNK 0.0725
39 H17 1.5019 -2.0519 0.8863 H 1 UNK 0.0725
40 H18 -1.8463 0.1319 -2.2921 H 1 UNK 0.0319
41 H19 -0.3387 0.6504 -1.5522 H 1 UNK 0.0319
42 H20 -1.9959 2.4740 -2.0134 H 1 UNK 0.0362
43 H21 -1.4069 2.3499 -0.3458 H 1 UNK 0.0362
44 H22 -0.3659 -3.1734 1.1730 H 1 UNK 0.0654
45 H23 -3.9354 -1.1373 2.0603 H 1 UNK 0.0636
46 H24 -2.3880 -2.9574 2.4936 H 1 UNK 0.0619
@<TRIPOS>BOND
1 1 13 1
2 1 15 1
3 2 8 1
4 3 18 2
5 4 6 1
6 4 7 1
7 5 16 1
8 5 18 am
9 6 9 1
10 6 10 1
11 6 11 1
12 7 8 1
13 8 13 1
14 12 14 1
15 12 15 ar
16 12 16 ar
17 14 17 1
18 15 19 ar
19 16 20 ar
20 17 18 1
21 19 21 ar
22 20 21 ar
23 2 22 1
24 4 23 1
25 4 24 1
26 5 25 1
27 7 26 1
28 7 27 1
29 8 28 1
30 9 29 1
31 9 30 1
32 9 31 1
33 10 32 1
34 10 33 1
35 10 34 1
36 11 35 1
37 11 36 1
38 11 37 1
39 13 38 1
40 13 39 1
41 14 40 1
42 14 41 1
43 17 42 1
44 17 43 1
45 19 44 1
46 20 45 1
47 21 46 1
@<TRIPOS>MOLECULE
FDBD00392
49 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -7.6972 -0.2658 -0.8208 O.co2 1 UNK -0.5452
2 O1 -6.6100 -2.0283 0.1282 O.co2 1 UNK -0.5452
3 C 4.5608 0.0576 -0.6451 C.3 1 UNK -0.0099
4 C1 5.5198 -1.1479 -0.4457 C.3 1 UNK -0.0436
5 C2 4.7840 -2.4758 -0.4581 C.3 1 UNK -0.0486
6 C3 3.2821 -0.0840 0.2139 C.2 1 UNK -0.0427
7 C4 3.7613 -2.5156 0.6673 C.3 1 UNK -0.0314
8 C5 2.9455 -1.2481 0.8242 C.2 1 UNK -0.0689
9 C6 4.1723 0.1491 -2.1388 C.3 1 UNK -0.0558
10 C7 5.3776 1.3186 -0.2709 C.3 1 UNK -0.0558
11 C8 2.4500 1.1048 0.3034 C.2 1 UNK -0.0579
12 C9 1.7483 -1.4601 1.7219 C.3 1 UNK -0.0432
13 C10 1.1088 1.0688 0.2474 C.2 1 UNK -0.0586
14 C11 0.2078 2.2189 0.3292 C.2 1 UNK -0.0504
15 C12 0.8361 3.5843 0.4915 C.3 1 UNK -0.0397
16 C13 -1.1390 2.1336 0.2680 C.2 1 UNK -0.0588
17 C14 -1.9641 0.9482 0.1183 C.2 1 UNK -0.0613
18 C15 -3.3067 1.0034 0.0712 C.2 1 UNK -0.0588
19 C16 -4.2296 -0.1289 -0.0712 C.2 1 UNK -0.0488
20 C17 -3.6224 -1.5021 -0.2018 C.3 1 UNK -0.0397
21 C18 -5.5516 0.1350 -0.0979 C.2 1 UNK -0.0364
22 C19 -6.6335 -0.8657 -0.2342 C.2 1 UNK 0.0648
23 H 6.0185 -1.0393 0.4947 H 1 UNK 0.0274
24 H1 6.2159 -1.1511 -1.2583 H 1 UNK 0.0274
25 H2 5.4871 -3.2715 -0.3260 H 1 UNK 0.0269
26 H3 4.2794 -2.5885 -1.3949 H 1 UNK 0.0269
27 H4 4.2819 -2.6931 1.5851 H 1 UNK 0.0310
28 H5 3.0689 -3.2930 0.4202 H 1 UNK 0.0310
29 H6 3.6064 -0.7163 -2.4138 H 1 UNK 0.0238
30 H7 5.0590 0.1998 -2.7355 H 1 UNK 0.0238
31 H8 3.5827 1.0271 -2.3008 H 1 UNK 0.0238
32 H9 5.6547 1.2707 0.7615 H 1 UNK 0.0238
33 H10 4.7831 2.1919 -0.4405 H 1 UNK 0.0238
34 H11 6.2595 1.3646 -0.8751 H 1 UNK 0.0238
35 H12 2.9124 2.0206 0.4154 H 1 UNK 0.0621
36 H13 1.1999 -0.5453 1.8071 H 1 UNK 0.0275
37 H14 2.0796 -1.7690 2.6913 H 1 UNK 0.0275
38 H15 1.1177 -2.2162 1.3029 H 1 UNK 0.0275
39 H16 0.6714 0.1407 0.1360 H 1 UNK 0.0620
40 H17 1.9010 3.4854 0.5231 H 1 UNK 0.0278
41 H18 0.4921 4.0293 1.4017 H 1 UNK 0.0278
42 H19 0.5599 4.2046 -0.3354 H 1 UNK 0.0278
43 H20 -1.6484 3.0285 0.3367 H 1 UNK 0.0620
44 H21 -1.5024 0.0281 0.0453 H 1 UNK 0.0618
45 H22 -3.7331 1.9405 0.1427 H 1 UNK 0.0620
46 H23 -2.5564 -1.4274 -0.1475 H 1 UNK 0.0278
47 H24 -3.9026 -1.9280 -1.1426 H 1 UNK 0.0278
48 H25 -3.9771 -2.1259 0.5919 H 1 UNK 0.0278
49 H26 -5.8346 1.1240 -0.0159 H 1 UNK 0.0638
@<TRIPOS>BOND
1 1 22 ar
2 2 22 ar
3 3 4 1
4 3 6 1
5 3 9 1
6 3 10 1
7 4 5 1
8 5 7 1
9 6 8 2
10 6 11 1
11 7 8 1
12 8 12 1
13 11 13 2
14 13 14 1
15 14 15 1
16 14 16 2
17 16 17 1
18 17 18 2
19 18 19 1
20 19 20 1
21 19 21 2
22 21 22 1
23 4 23 1
24 4 24 1
25 5 25 1
26 5 26 1
27 7 27 1
28 7 28 1
29 9 29 1
30 9 30 1
31 9 31 1
32 10 32 1
33 10 33 1
34 10 34 1
35 11 35 1
36 12 36 1
37 12 37 1
38 12 38 1
39 13 39 1
40 15 40 1
41 15 41 1
42 15 42 1
43 16 43 1
44 17 44 1
45 18 45 1
46 20 46 1
47 20 47 1
48 20 48 1
49 21 49 1
@<TRIPOS>MOLECULE
FDBD00393
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -4.7772 1.7921 0.7310 Cl 1 UNK -0.0815
2 S -4.4850 -1.2855 -0.2154 S.O2 1 UNK 0.0574
3 O 0.7238 -1.7093 -0.6592 O.2 1 UNK -0.2695
4 O1 -5.6289 -0.4202 -0.4879 O.2 1 UNK -0.1532
5 O2 -4.0731 -2.2921 -1.1877 O.2 1 UNK -0.1532
6 N 1.7379 0.3733 -0.2363 N.am 1 UNK -0.2485
7 N1 0.2858 2.2204 0.3224 N.pl3 1 UNK -0.3250
8 N2 -4.7755 -2.0739 1.2846 N.3 1 UNK -0.2035
9 C 1.5082 1.8271 -0.3578 C.3 1 UNK 0.0921
10 C1 -0.8286 1.4068 0.2088 C.ar 1 UNK 0.0422
11 C2 -0.7035 0.0683 -0.1797 C.ar 1 UNK 0.0600
12 C3 0.6502 -0.5134 -0.3866 C.2 1 UNK 0.2541
13 C4 3.0940 -0.1162 -0.1002 C.ar 1 UNK 0.0413
14 C5 1.4393 2.2768 -1.8212 C.3 1 UNK -0.0294
15 C6 -1.8383 -0.7441 -0.3085 C.ar 1 UNK -0.0200
16 C7 -2.1050 1.9077 0.4992 C.ar 1 UNK -0.0198
17 C8 -3.1026 -0.2233 -0.0376 C.ar 1 UNK 0.1241
18 C9 3.6252 -0.3942 1.1560 C.ar 1 UNK -0.0290
19 C10 -3.2360 1.1002 0.3719 C.ar 1 UNK 0.0690
20 C11 3.8601 -0.3049 -1.2469 C.ar 1 UNK -0.0399
21 C12 4.9336 -0.8646 1.2665 C.ar 1 UNK -0.0571
22 C13 2.8216 -0.1997 2.4007 C.3 1 UNK -0.0379
23 C14 5.1684 -0.7757 -1.1364 C.ar 1 UNK -0.0600
24 C15 5.7054 -1.0554 0.1203 C.ar 1 UNK -0.0614
25 H 0.2508 3.0487 0.8533 H 1 UNK 0.1479
26 H1 -5.5791 -2.6953 1.1921 H 1 UNK 0.1442
27 H2 -4.9662 -1.3764 2.0040 H 1 UNK 0.1442
28 H3 2.3444 2.3081 0.1052 H 1 UNK 0.0709
29 H4 0.6073 1.8047 -2.3006 H 1 UNK 0.0264
30 H5 2.3435 2.0005 -2.3222 H 1 UNK 0.0264
31 H6 1.3189 3.3392 -1.8626 H 1 UNK 0.0264
32 H7 -1.7379 -1.7278 -0.6039 H 1 UNK 0.0646
33 H8 -2.2097 2.8859 0.8110 H 1 UNK 0.0651
34 H9 3.4614 -0.0971 -2.1758 H 1 UNK 0.0636
35 H10 5.3307 -1.0715 2.1963 H 1 UNK 0.0621
36 H11 1.8482 0.1628 2.1438 H 1 UNK 0.0278
37 H12 3.3111 0.5105 3.0339 H 1 UNK 0.0278
38 H13 2.7301 -1.1331 2.9157 H 1 UNK 0.0278
39 H14 5.7392 -0.9171 -1.9845 H 1 UNK 0.0618
40 H15 6.6735 -1.4034 0.2020 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 19 1
2 2 4 2
3 2 5 2
4 2 8 1
5 2 17 1
6 3 12 2
7 6 9 1
8 6 12 am
9 6 13 1
10 7 9 1
11 7 10 1
12 9 14 1
13 10 11 ar
14 10 16 ar
15 11 12 1
16 11 15 ar
17 13 18 ar
18 13 20 ar
19 15 17 ar
20 16 19 ar
21 17 19 ar
22 18 21 ar
23 18 22 1
24 20 23 ar
25 21 24 ar
26 23 24 ar
27 7 25 1
28 8 26 1
29 8 27 1
30 9 28 1
31 14 29 1
32 14 30 1
33 14 31 1
34 15 32 1
35 16 33 1
36 20 34 1
37 21 35 1
38 22 36 1
39 22 37 1
40 22 38 1
41 23 39 1
42 24 40 1
@<TRIPOS>MOLECULE
FDBD00394
39 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.4763 -3.4228 1.2925 S.2 1 UNK 0.0067
2 O -0.7762 -1.4178 1.3389 O.3 1 UNK -0.4350
3 N -2.4291 -1.2537 -0.4240 N.am 1 UNK -0.2682
4 C 2.4469 0.1672 0.5702 C.ar 1 UNK -0.0144
5 C1 2.8700 -0.6266 -0.5224 C.ar 1 UNK -0.0177
6 C2 -2.3539 0.1882 -0.4963 C.ar 1 UNK 0.0369
7 C3 0.4138 -1.1594 0.7311 C.ar 1 UNK 0.1313
8 C4 1.2161 -0.1125 1.1861 C.ar 1 UNK -0.0115
9 C5 -2.3567 0.8967 0.6766 C.ar 1 UNK -0.0373
10 C6 -2.2839 2.2879 0.6061 C.ar 1 UNK -0.0487
11 C7 2.0499 -1.6766 -0.9669 C.ar 1 UNK -0.0506
12 C8 0.8301 -1.9401 -0.3432 C.ar 1 UNK -0.0187
13 C9 3.2672 1.2169 1.0148 C.ar 1 UNK -0.0539
14 C10 -2.2830 0.7702 -1.7349 C.ar 1 UNK -0.0402
15 C11 4.1008 -0.3472 -1.1383 C.ar 1 UNK -0.0540
16 C12 -1.9067 -1.9780 0.6608 C.2 1 UNK 0.2402
17 C13 -2.2105 2.9202 -0.6351 C.ar 1 UNK -0.0587
18 C14 -2.2099 2.1614 -1.8055 C.ar 1 UNK -0.0598
19 C15 -3.0138 -1.9531 -1.5751 C.3 1 UNK 0.0090
20 C16 4.4870 1.4804 0.3908 C.ar 1 UNK -0.0612
21 C17 4.9029 0.6998 -0.6837 C.ar 1 UNK -0.0612
22 C18 -2.2848 3.0989 1.8575 C.3 1 UNK -0.0397
23 H 0.9018 0.4623 1.9835 H 1 UNK 0.0660
24 H1 -2.4112 0.4142 1.5872 H 1 UNK 0.0639
25 H2 2.3527 -2.2592 -1.7631 H 1 UNK 0.0625
26 H3 0.2361 -2.7144 -0.6787 H 1 UNK 0.0654
27 H4 2.9646 1.7993 1.8112 H 1 UNK 0.0624
28 H5 -2.2837 0.1951 -2.5918 H 1 UNK 0.0636
29 H6 4.4152 -0.9223 -1.9354 H 1 UNK 0.0624
30 H7 -2.1566 3.9495 -0.6874 H 1 UNK 0.0620
31 H8 -2.1554 2.6293 -2.7237 H 1 UNK 0.0618
32 H9 -3.3544 -1.2362 -2.2926 H 1 UNK 0.0433
33 H10 -3.8393 -2.5502 -1.2480 H 1 UNK 0.0433
34 H11 -2.2738 -2.5826 -2.0235 H 1 UNK 0.0433
35 H12 5.0812 2.2546 0.7262 H 1 UNK 0.0618
36 H13 5.8053 0.8956 -1.1445 H 1 UNK 0.0618
37 H14 -2.3460 2.4478 2.7044 H 1 UNK 0.0278
38 H15 -3.1266 3.7594 1.8539 H 1 UNK 0.0278
39 H16 -1.3825 3.6714 1.9122 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 16 2
2 2 7 1
3 2 16 1
4 3 6 1
5 3 16 1
6 3 19 1
7 4 5 ar
8 4 8 ar
9 4 13 ar
10 5 11 ar
11 5 15 ar
12 6 9 ar
13 6 14 ar
14 7 8 ar
15 7 12 ar
16 9 10 ar
17 10 17 ar
18 10 22 1
19 11 12 ar
20 13 20 ar
21 14 18 ar
22 15 21 ar
23 17 18 ar
24 20 21 ar
25 8 23 1
26 9 24 1
27 11 25 1
28 12 26 1
29 13 27 1
30 14 28 1
31 15 29 1
32 17 30 1
33 18 31 1
34 19 32 1
35 19 33 1
36 19 34 1
37 20 35 1
38 21 36 1
39 22 37 1
40 22 38 1
41 22 39 1
@<TRIPOS>MOLECULE
FDBD00396
55 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.5524 -1.3311 -0.1336 O.3 1 UNK -0.4763
2 O1 -1.6824 0.1783 -1.7485 O.2 1 UNK -0.2702
3 N -5.3488 -1.4112 0.4884 N.4 1 UNK 0.2359
4 N1 -1.6487 -1.1759 0.1335 N.am 1 UNK -0.3063
5 N2 2.9167 0.8907 0.0711 N.ar 1 UNK -0.2129
6 C -4.0135 -0.8623 0.6866 C.3 1 UNK -0.0160
7 C1 -2.9782 -1.7192 -0.0271 C.3 1 UNK 0.0520
8 C2 -6.2640 -0.9305 1.5255 C.3 1 UNK -0.0348
9 C3 -5.8588 -1.0619 -0.8390 C.3 1 UNK -0.0348
10 C4 0.2796 0.1833 -0.4642 C.ar 1 UNK 0.0509
11 C5 -6.4232 0.5790 1.4605 C.3 1 UNK -0.0245
12 C6 -7.2229 -1.6841 -1.0844 C.3 1 UNK -0.0245
13 C7 0.6101 1.5235 -0.2225 C.ar 1 UNK 0.0127
14 C8 -1.0842 -0.2520 -0.7498 C.2 1 UNK 0.2450
15 C9 1.9592 1.8371 0.0445 C.ar 1 UNK 0.0755
16 C10 1.2640 -0.7941 -0.4376 C.ar 1 UNK 0.0127
17 C11 5.8256 -2.0431 0.1224 C.3 1 UNK -0.0188
18 C12 2.5560 -0.3911 -0.1674 C.ar 1 UNK 0.2160
19 C13 4.8654 -0.8622 0.1491 C.3 1 UNK 0.0912
20 C14 7.2561 -1.6132 0.4346 C.3 1 UNK -0.0528
21 C15 -0.3635 2.5367 -0.2423 C.ar 1 UNK -0.0518
22 C16 2.2870 3.1685 0.2846 C.ar 1 UNK -0.0356
23 C17 -0.0077 3.8601 0.0013 C.ar 1 UNK -0.0611
24 C18 1.3193 4.1761 0.2649 C.ar 1 UNK -0.0597
25 C19 8.2043 -2.8015 0.4494 C.3 1 UNK -0.0652
26 H -5.2874 -2.4271 0.5555 H 1 UNK 0.2034
27 H1 -1.1133 -1.4719 0.9048 H 1 UNK 0.1492
28 H2 -3.7927 -0.8407 1.7333 H 1 UNK 0.0830
29 H3 -3.9817 0.1287 0.2844 H 1 UNK 0.0830
30 H4 -3.0026 -2.7081 0.3809 H 1 UNK 0.0515
31 H5 -3.2135 -1.7354 -1.0708 H 1 UNK 0.0515
32 H6 -5.8759 -1.1996 2.4856 H 1 UNK 0.0812
33 H7 -7.2221 -1.3796 1.3668 H 1 UNK 0.0812
34 H8 -5.1744 -1.4176 -1.5806 H 1 UNK 0.0812
35 H9 -5.9565 0.0021 -0.8953 H 1 UNK 0.0812
36 H10 -5.4729 1.0450 1.6174 H 1 UNK 0.0281
37 H11 -7.1067 0.8986 2.2192 H 1 UNK 0.0281
38 H12 -6.8021 0.8566 0.4991 H 1 UNK 0.0281
39 H13 -7.1435 -2.7498 -1.0316 H 1 UNK 0.0281
40 H14 -7.5751 -1.4003 -2.0541 H 1 UNK 0.0281
41 H15 -7.9108 -1.3404 -0.3404 H 1 UNK 0.0281
42 H16 1.0384 -1.7857 -0.6133 H 1 UNK 0.0678
43 H17 5.8015 -2.4879 -0.8505 H 1 UNK 0.0298
44 H18 5.5161 -2.7422 0.8709 H 1 UNK 0.0298
45 H19 4.8835 -0.4060 1.1168 H 1 UNK 0.0697
46 H20 5.1584 -0.1394 -0.5834 H 1 UNK 0.0697
47 H21 7.2756 -1.1409 1.3945 H 1 UNK 0.0264
48 H22 7.5776 -0.9366 -0.3294 H 1 UNK 0.0264
49 H23 -1.3482 2.2981 -0.4386 H 1 UNK 0.0624
50 H24 3.2689 3.4174 0.4820 H 1 UNK 0.0639
51 H25 -0.7250 4.6019 -0.0138 H 1 UNK 0.0618
52 H26 1.5903 5.1553 0.4462 H 1 UNK 0.0618
53 H27 7.8995 -3.4915 1.2083 H 1 UNK 0.0230
54 H28 9.1982 -2.4622 0.6542 H 1 UNK 0.0230
55 H29 8.1825 -3.2871 -0.5038 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 18 1
2 1 19 1
3 2 14 2
4 3 6 1
5 3 8 1
6 3 9 1
7 4 7 1
8 4 14 am
9 5 15 ar
10 5 18 ar
11 6 7 1
12 8 11 1
13 9 12 1
14 10 13 ar
15 10 14 1
16 10 16 ar
17 13 15 ar
18 13 21 ar
19 15 22 ar
20 16 18 ar
21 17 19 1
22 17 20 1
23 20 25 1
24 21 23 ar
25 22 24 ar
26 23 24 ar
27 3 26 1
28 4 27 1
29 6 28 1
30 6 29 1
31 7 30 1
32 7 31 1
33 8 32 1
34 8 33 1
35 9 34 1
36 9 35 1
37 11 36 1
38 11 37 1
39 11 38 1
40 12 39 1
41 12 40 1
42 12 41 1
43 16 42 1
44 17 43 1
45 17 44 1
46 19 45 1
47 19 46 1
48 20 47 1
49 20 48 1
50 21 49 1
51 22 50 1
52 23 51 1
53 24 52 1
54 25 53 1
55 25 54 1
56 25 55 1
@<TRIPOS>MOLECULE
FDBD00397
88 91 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.5705 -1.8250 0.2342 O.3 1 UNK -0.4499
2 O1 1.3293 -2.4136 -1.8723 O.2 1 UNK -0.2452
3 O2 1.9174 2.6097 1.8562 O.3 1 UNK -0.4646
4 O3 3.2366 3.8615 0.4235 O.2 1 UNK -0.2452
5 O4 7.4149 -1.5636 1.2526 O.2 1 UNK -0.3961
6 O5 5.6338 -1.4891 2.5339 O.2 1 UNK -0.1300
7 N -1.9520 -3.5448 -0.0930 N.4 1 UNK 0.2359
8 N1 0.4245 1.8634 -2.2943 N.pl3 1 UNK -0.3207
9 N2 6.2107 -1.2657 1.4422 N.4 1 UNK 0.0060
10 C 0.4433 -3.2047 0.5932 C.3 1 UNK 0.1474
11 C1 -0.5551 -3.8234 -0.4029 C.3 1 UNK 0.0082
12 C2 -2.3211 -2.2001 -0.5391 C.3 1 UNK -0.0311
13 C3 -3.5638 -1.7146 0.2160 C.3 1 UNK -0.0017
14 C4 -4.0131 -0.2975 -0.2276 C.3 1 UNK 0.0140
15 C5 1.9772 0.6461 -0.2593 C.3 1 UNK 0.0507
16 C6 1.8321 -3.8424 0.4933 C.3 1 UNK -0.0200
17 C7 -0.0747 -3.2678 2.0330 C.3 1 UNK -0.0200
18 C8 1.0970 -0.1429 -1.2338 C.2 1 UNK 0.0652
19 C9 -2.8265 -4.5425 -0.7121 C.3 1 UNK -0.0430
20 C10 -5.4857 -0.0187 0.0583 C.ar 1 UNK -0.0398
21 C11 -3.1264 0.8202 0.3066 C.ar 1 UNK -0.0398
22 C12 1.7989 2.1620 -0.3905 C.2 1 UNK 0.0651
23 C13 1.0224 -1.5978 -1.0227 C.2 1 UNK 0.3382
24 C14 0.3929 0.4811 -2.2051 C.2 1 UNK 0.0157
25 C15 3.4199 0.2805 -0.4596 C.ar 1 UNK -0.0329
26 C16 1.0680 2.6976 -1.3942 C.2 1 UNK 0.0157
27 C17 -6.2035 0.8496 -0.7643 C.ar 1 UNK -0.0580
28 C18 -2.9684 1.9959 -0.4272 C.ar 1 UNK -0.0580
29 C19 -6.1142 -0.6317 1.1421 C.ar 1 UNK -0.0580
30 C20 -2.4724 0.6680 1.5291 C.ar 1 UNK -0.0580
31 C21 -0.4581 -0.2033 -3.2405 C.3 1 UNK -0.0260
32 C22 4.1387 -0.3171 0.5756 C.ar 1 UNK -0.0275
33 C23 4.0410 0.5386 -1.6816 C.ar 1 UNK -0.0575
34 C24 2.4177 2.9916 0.6563 C.2 1 UNK 0.3373
35 C25 0.8713 4.1691 -1.6411 C.3 1 UNK -0.0260
36 C26 5.4786 -0.6569 0.3888 C.ar 1 UNK 0.1219
37 C27 -7.5497 1.1046 -0.5031 C.ar 1 UNK -0.0615
38 C28 -2.1567 3.0194 0.0617 C.ar 1 UNK -0.0615
39 C29 -7.4605 -0.3767 1.4033 C.ar 1 UNK -0.0615
40 C30 -1.6605 1.6916 2.0180 C.ar 1 UNK -0.0615
41 C31 5.3809 0.1989 -1.8685 C.ar 1 UNK -0.0593
42 C32 -8.1782 0.4915 0.5807 C.ar 1 UNK -0.0617
43 C33 -1.5027 2.8673 1.2843 C.ar 1 UNK -0.0617
44 C34 6.0996 -0.3988 -0.8332 C.ar 1 UNK -0.0316
45 C35 2.4264 3.3307 2.9830 C.3 1 UNK 0.0820
46 H 7.9115 -1.9658 1.9378 H 1 UNK 0.3292
47 H1 -2.0692 -3.5942 0.9190 H 1 UNK 0.2032
48 H2 -0.0439 2.2831 -3.0517 H 1 UNK 0.1516
49 H3 -0.3427 -3.4351 -1.3771 H 1 UNK 0.0854
50 H4 -0.4313 -4.8847 -0.3462 H 1 UNK 0.0854
51 H5 -2.5306 -2.2208 -1.5882 H 1 UNK 0.0815
52 H6 -1.5092 -1.5316 -0.3419 H 1 UNK 0.0815
53 H7 -3.3424 -1.6924 1.2626 H 1 UNK 0.0326
54 H8 -4.3625 -2.3921 -0.0030 H 1 UNK 0.0326
55 H9 -3.8925 -0.3013 -1.2908 H 1 UNK 0.0399
56 H10 1.6655 0.3791 0.7289 H 1 UNK 0.0451
57 H11 2.1771 -3.7891 -0.5181 H 1 UNK 0.0270
58 H12 1.7770 -4.8667 0.7979 H 1 UNK 0.0270
59 H13 2.5125 -3.3170 1.1304 H 1 UNK 0.0270
60 H14 -1.0444 -2.8183 2.0832 H 1 UNK 0.0270
61 H15 0.5969 -2.7397 2.6772 H 1 UNK 0.0270
62 H16 -0.1385 -4.2894 2.3446 H 1 UNK 0.0270
63 H17 -2.7152 -4.5035 -1.7756 H 1 UNK 0.0778
64 H18 -3.8436 -4.3357 -0.4521 H 1 UNK 0.0778
65 H19 -2.5598 -5.5175 -0.3611 H 1 UNK 0.0778
66 H20 -5.7385 1.3033 -1.5661 H 1 UNK 0.0620
67 H21 -3.4521 2.1085 -1.3319 H 1 UNK 0.0620
68 H22 -5.5832 -1.2740 1.7508 H 1 UNK 0.0620
69 H23 -2.5891 -0.2019 2.0720 H 1 UNK 0.0620
70 H24 -0.8990 0.5310 -3.8818 H 1 UNK 0.0290
71 H25 -1.2303 -0.7624 -2.7547 H 1 UNK 0.0290
72 H26 0.1499 -0.8651 -3.8212 H 1 UNK 0.0290
73 H27 3.6792 -0.5079 1.4798 H 1 UNK 0.0643
74 H28 3.5092 0.9809 -2.4475 H 1 UNK 0.0621
75 H29 0.2493 4.3065 -2.5008 H 1 UNK 0.0290
76 H30 1.8208 4.6324 -1.8101 H 1 UNK 0.0290
77 H31 0.4039 4.6146 -0.7879 H 1 UNK 0.0290
78 H32 -8.0807 1.7469 -1.1117 H 1 UNK 0.0618
79 H33 -2.0400 3.8893 -0.4812 H 1 UNK 0.0618
80 H34 -7.9255 -0.8304 2.2051 H 1 UNK 0.0618
81 H35 -1.1766 1.5790 2.9225 H 1 UNK 0.0618
82 H36 5.8404 0.3898 -2.7726 H 1 UNK 0.0618
83 H37 -9.1742 0.6802 0.7740 H 1 UNK 0.0618
84 H38 -0.9021 3.6246 1.6460 H 1 UNK 0.0618
85 H39 7.0910 -0.6501 -0.9714 H 1 UNK 0.0640
86 H40 1.9741 2.9586 3.8785 H 1 UNK 0.0661
87 H41 2.1985 4.3704 2.8737 H 1 UNK 0.0661
88 H42 3.4872 3.2021 3.0392 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 10 1
2 1 23 1
3 2 23 2
4 3 34 1
5 3 45 1
6 4 34 2
7 5 9 1
8 6 9 2
9 7 11 1
10 7 12 1
11 7 19 1
12 8 24 1
13 8 26 1
14 9 36 1
15 10 11 1
16 10 16 1
17 10 17 1
18 12 13 1
19 13 14 1
20 14 20 1
21 14 21 1
22 15 18 1
23 15 22 1
24 15 25 1
25 18 23 1
26 18 24 2
27 20 27 ar
28 20 29 ar
29 21 28 ar
30 21 30 ar
31 22 26 2
32 22 34 1
33 24 31 1
34 25 32 ar
35 25 33 ar
36 26 35 1
37 27 37 ar
38 28 38 ar
39 29 39 ar
40 30 40 ar
41 32 36 ar
42 33 41 ar
43 36 44 ar
44 37 42 ar
45 38 43 ar
46 39 42 ar
47 40 43 ar
48 41 44 ar
49 5 46 1
50 7 47 1
51 8 48 1
52 11 49 1
53 11 50 1
54 12 51 1
55 12 52 1
56 13 53 1
57 13 54 1
58 14 55 1
59 15 56 1
60 16 57 1
61 16 58 1
62 16 59 1
63 17 60 1
64 17 61 1
65 17 62 1
66 19 63 1
67 19 64 1
68 19 65 1
69 27 66 1
70 28 67 1
71 29 68 1
72 30 69 1
73 31 70 1
74 31 71 1
75 31 72 1
76 32 73 1
77 33 74 1
78 35 75 1
79 35 76 1
80 35 77 1
81 37 78 1
82 38 79 1
83 39 80 1
84 40 81 1
85 41 82 1
86 42 83 1
87 43 84 1
88 44 85 1
89 45 86 1
90 45 87 1
91 45 88 1
@<TRIPOS>MOLECULE
FDBD00398
7 6 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P -0.7096 -0.0151 -0.0918 P.3 1 UNK 0.1534
2 O -1.1603 -1.2916 0.7990 O.3 1 UNK -0.3534
3 O1 -1.2736 1.2210 0.7918 O.3 1 UNK -0.3534
4 O2 -1.2538 -0.0439 -1.4925 O.2 1 UNK -0.4546
5 O3 1.7499 -1.1031 0.0053 O.co2 1 UNK -0.5418
6 O4 1.5859 1.1683 0.0045 O.co2 1 UNK -0.5418
7 C 1.0615 0.0644 -0.0164 C.2 1 UNK 0.1015
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 4 2
4 1 7 1
5 5 7 ar
6 6 7 ar
@<TRIPOS>MOLECULE
FDBD00399
52 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.4158 -1.4991 -0.9374 O.3 1 UNK -0.4860
2 O1 -3.7833 0.8252 -0.2670 O.3 1 UNK -0.4860
3 O2 -4.3506 -2.6934 0.6983 O.3 1 UNK -0.3796
4 O3 -6.5545 0.9800 0.1072 O.3 1 UNK -0.3796
5 N 2.4826 -0.1680 -1.0535 N.pl3 1 UNK -0.2988
6 N1 0.3264 3.2230 -0.0628 N.ar 1 UNK -0.2352
7 N2 2.4221 2.1199 -0.5078 N.ar 1 UNK -0.2200
8 C 0.3443 0.8892 -0.6153 C.ar 1 UNK 0.0441
9 C1 -0.3341 2.0714 -0.2764 C.ar 1 UNK 0.0797
10 C2 -1.7430 -0.3357 -0.7205 C.ar 1 UNK 0.1628
11 C3 -2.4259 0.8282 -0.3856 C.ar 1 UNK 0.1641
12 C4 -0.3567 -0.3090 -0.8364 C.ar 1 UNK -0.0038
13 C5 1.7297 0.9839 -0.7150 C.ar 1 UNK 0.1340
14 C6 -1.7215 2.0160 -0.1673 C.ar 1 UNK 0.0098
15 C7 -2.0930 -2.6027 -0.0928 C.3 1 UNK 0.1130
16 C8 3.7861 -0.5763 -0.7298 C.ar 1 UNK 0.0335
17 C9 -4.3551 1.7494 0.6563 C.3 1 UNK 0.1130
18 C10 1.6683 3.1847 -0.1897 C.ar 1 UNK 0.1187
19 C11 -3.3264 -3.4670 0.0851 C.3 1 UNK 0.0814
20 C12 -5.6535 1.1760 1.1904 C.3 1 UNK 0.0814
21 C13 4.3592 -0.1864 0.4807 C.ar 1 UNK -0.0251
22 C14 4.5082 -1.3722 -1.6190 C.ar 1 UNK -0.0404
23 C15 5.6545 -0.5924 0.8017 C.ar 1 UNK 0.0264
24 C16 5.8034 -1.7783 -1.2979 C.ar 1 UNK -0.0589
25 C17 6.3766 -1.3882 -0.0876 C.ar 1 UNK -0.0462
26 C18 -5.5415 -3.4491 0.8700 C.3 1 UNK 0.0366
27 C19 -7.7846 0.4219 0.5477 C.3 1 UNK 0.0366
28 C20 6.2422 -0.1932 2.0414 C.1 1 UNK -0.0696
29 C21 6.7362 0.1422 3.0833 C.1 1 UNK -0.1139
30 H 1.9977 -0.8051 -1.6265 H 1 UNK 0.1536
31 H1 0.1569 -1.1690 -1.0847 H 1 UNK 0.0663
32 H2 -2.2419 2.8720 0.0806 H 1 UNK 0.0677
33 H3 -1.7677 -2.2416 0.8604 H 1 UNK 0.0720
34 H4 -1.3087 -3.1797 -0.5366 H 1 UNK 0.0720
35 H5 -4.5501 2.6773 0.1605 H 1 UNK 0.0720
36 H6 -3.6755 1.9189 1.4652 H 1 UNK 0.0720
37 H7 2.1710 4.0707 -0.0242 H 1 UNK 0.1048
38 H8 -3.6621 -3.8137 -0.8699 H 1 UNK 0.0593
39 H9 -3.0914 -4.3090 0.7022 H 1 UNK 0.0593
40 H10 -5.4611 0.2394 1.6707 H 1 UNK 0.0593
41 H11 -6.0827 1.8530 1.8991 H 1 UNK 0.0593
42 H12 3.8249 0.4024 1.1387 H 1 UNK 0.0648
43 H13 4.0841 -1.6606 -2.5145 H 1 UNK 0.0636
44 H14 6.3375 -2.3673 -1.9557 H 1 UNK 0.0619
45 H15 7.3350 -1.6884 0.1499 H 1 UNK 0.0630
46 H16 -6.2882 -2.8379 1.3325 H 1 UNK 0.0524
47 H17 -5.3396 -4.2968 1.4910 H 1 UNK 0.0524
48 H18 -5.8936 -3.7817 -0.0841 H 1 UNK 0.0524
49 H19 -8.4362 0.2885 -0.2905 H 1 UNK 0.0524
50 H20 -8.2430 1.0819 1.2543 H 1 UNK 0.0524
51 H21 -7.6010 -0.5249 1.0111 H 1 UNK 0.0524
52 H22 7.1451 0.4198 3.9457 H 1 UNK 0.1232
@<TRIPOS>BOND
1 1 10 1
2 1 15 1
3 2 11 1
4 2 17 1
5 3 19 1
6 3 26 1
7 4 20 1
8 4 27 1
9 5 13 1
10 5 16 1
11 6 9 ar
12 6 18 ar
13 7 13 ar
14 7 18 ar
15 8 9 ar
16 8 12 ar
17 8 13 ar
18 9 14 ar
19 10 11 ar
20 10 12 ar
21 11 14 ar
22 15 19 1
23 16 21 ar
24 16 22 ar
25 17 20 1
26 21 23 ar
27 22 24 ar
28 23 25 ar
29 23 28 1
30 24 25 ar
31 28 29 3
32 5 30 1
33 12 31 1
34 14 32 1
35 15 33 1
36 15 34 1
37 17 35 1
38 17 36 1
39 18 37 1
40 19 38 1
41 19 39 1
42 20 40 1
43 20 41 1
44 21 42 1
45 22 43 1
46 24 44 1
47 25 45 1
48 26 46 1
49 26 47 1
50 26 48 1
51 27 49 1
52 27 50 1
53 27 51 1
54 29 52 1
@<TRIPOS>MOLECULE
FDBD00400
29 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 3.2423 2.7414 -0.4539 Cl 1 UNK -0.1241
2 Cl1 3.0499 -3.1090 -0.0006 Cl 1 UNK -0.1241
3 P -0.8722 0.4645 0.7312 P.3 1 UNK 0.3458
4 O -1.7990 -0.8388 1.0568 O.3 1 UNK -0.3053
5 O1 -0.4506 1.1309 2.0186 O.2 1 UNK -0.2542
6 N 0.3915 -0.0904 -0.1919 N.3 1 UNK -0.2167
7 N1 -1.8290 1.4085 -0.2565 N.3 1 UNK -0.2325
8 C -2.5648 0.7183 -1.3177 C.3 1 UNK 0.0074
9 C1 -3.3865 -0.4345 -0.7388 C.3 1 UNK -0.0159
10 C2 -2.5107 -1.4543 -0.0133 C.3 1 UNK 0.0584
11 C3 1.2589 0.9219 -0.7905 C.3 1 UNK 0.0219
12 C4 1.2035 -1.1597 0.3851 C.3 1 UNK 0.0219
13 C5 2.1951 1.4935 0.2629 C.3 1 UNK 0.0358
14 C6 2.0716 -1.7924 -0.6915 C.3 1 UNK 0.0358
15 H -1.2259 2.1015 -0.6996 H 1 UNK 0.1326
16 H1 -1.8698 0.3306 -2.0330 H 1 UNK 0.0430
17 H2 -3.2284 1.4142 -1.7870 H 1 UNK 0.0430
18 H3 -3.9009 -0.9271 -1.5374 H 1 UNK 0.0300
19 H4 -4.0747 -0.0256 -0.0288 H 1 UNK 0.0300
20 H5 -3.1307 -2.2329 0.3796 H 1 UNK 0.0565
21 H6 -1.8041 -1.8565 -0.7089 H 1 UNK 0.0565
22 H7 0.6578 1.7092 -1.1951 H 1 UNK 0.0443
23 H8 1.8390 0.4717 -1.5688 H 1 UNK 0.0443
24 H9 0.5610 -1.9049 0.8056 H 1 UNK 0.0443
25 H10 1.8325 -0.7505 1.1479 H 1 UNK 0.0443
26 H11 1.6165 1.9282 1.0510 H 1 UNK 0.0442
27 H12 2.8070 0.7054 0.6495 H 1 UNK 0.0442
28 H13 1.4449 -2.1862 -1.4642 H 1 UNK 0.0442
29 H14 2.7253 -1.0472 -1.0943 H 1 UNK 0.0442
@<TRIPOS>BOND
1 1 13 1
2 2 14 1
3 3 4 1
4 3 5 2
5 3 6 1
6 3 7 1
7 4 10 1
8 6 11 1
9 6 12 1
10 7 8 1
11 8 9 1
12 9 10 1
13 11 13 1
14 12 14 1
15 7 15 1
16 8 16 1
17 8 17 1
18 9 18 1
19 9 19 1
20 10 20 1
21 10 21 1
22 11 22 1
23 11 23 1
24 12 24 1
25 12 25 1
26 13 26 1
27 13 27 1
28 14 28 1
29 14 29 1
@<TRIPOS>MOLECULE
FDBD00402
38 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.4807 0.4421 2.2906 S.3 1 UNK -0.1308
2 S1 -3.3329 -2.8344 -0.9116 S.2 1 UNK -0.0604
3 O 0.9866 1.1693 -2.2754 O.2 1 UNK -0.2731
4 O1 2.8181 -1.6795 -1.9448 O.co2 1 UNK -0.5433
5 O2 4.4693 -0.1270 -2.2497 O.co2 1 UNK -0.5433
6 O3 -1.9549 2.1230 -1.4489 O.2 1 UNK -0.2683
7 O4 -3.4798 2.9290 1.1290 O.2 1 UNK -0.4086
8 N 2.1450 0.7806 -0.2573 N.am 1 UNK -0.2531
9 N1 -0.7591 1.4629 0.4603 N.am 1 UNK -0.2963
10 N2 -3.9095 1.6091 0.9669 N.2 1 UNK -0.0801
11 N3 -4.5409 -1.0275 0.4878 N.ar 1 UNK -0.2233
12 N4 -5.5948 -3.1438 0.4521 N.pl3 1 UNK -0.3375
13 C 1.7853 1.5661 0.9096 C.3 1 UNK 0.1041
14 C1 0.5465 2.0169 0.1059 C.3 1 UNK 0.1286
15 C2 1.2209 1.2976 -1.0966 C.2 1 UNK 0.2438
16 C3 3.1499 -0.1349 -0.2725 C.2 1 UNK 0.0638
17 C4 3.1833 -0.2193 2.2685 C.3 1 UNK 0.0224
18 C5 3.6938 -0.5979 0.8794 C.2 1 UNK -0.0149
19 C6 3.5746 -0.6213 -1.5964 C.2 1 UNK 0.0862
20 C7 -1.8685 1.5784 -0.3601 C.2 1 UNK 0.2684
21 C8 4.8101 -1.5226 0.9474 C.2 1 UNK -0.0631
22 C9 -3.0986 0.9260 0.2165 C.2 1 UNK 0.1896
23 C10 5.3205 -1.9579 2.0928 C.2 1 UNK -0.0984
24 C11 -3.4144 -0.4800 -0.0572 C.ar 1 UNK 0.1067
25 C12 -2.6281 -1.2726 -0.8375 C.ar 1 UNK 0.0067
26 C13 -4.6034 -2.2824 0.1012 C.ar 1 UNK 0.1562
27 H -3.9813 3.5243 1.6506 H 1 UNK 0.3278
28 H1 -0.8534 0.9881 1.3176 H 1 UNK 0.1499
29 H2 -5.5786 -4.0724 0.1254 H 1 UNK 0.1442
30 H3 -6.3290 -2.8390 1.0329 H 1 UNK 0.1442
31 H4 2.3980 2.3041 1.3838 H 1 UNK 0.0644
32 H5 0.2366 3.0410 0.1152 H 1 UNK 0.0622
33 H6 3.2111 -1.0933 2.8852 H 1 UNK 0.0426
34 H7 3.8200 0.5629 2.6258 H 1 UNK 0.0426
35 H8 5.2264 -1.8573 0.0644 H 1 UNK 0.0615
36 H9 4.9223 -1.6384 2.9897 H 1 UNK 0.0535
37 H10 6.1155 -2.6159 2.0865 H 1 UNK 0.0535
38 H11 -1.7553 -0.9822 -1.3053 H 1 UNK 0.0716
@<TRIPOS>BOND
1 1 13 1
2 1 17 1
3 2 25 ar
4 2 26 ar
5 3 15 2
6 4 19 ar
7 5 19 ar
8 6 20 2
9 7 10 1
10 8 13 1
11 8 15 am
12 8 16 1
13 9 14 1
14 9 20 am
15 10 22 2
16 11 24 ar
17 11 26 ar
18 12 26 1
19 13 14 1
20 14 15 1
21 16 18 2
22 16 19 1
23 17 18 1
24 18 21 1
25 20 22 1
26 21 23 2
27 22 24 1
28 24 25 ar
29 7 27 1
30 9 28 1
31 12 29 1
32 12 30 1
33 13 31 1
34 14 32 1
35 17 33 1
36 17 34 1
37 21 35 1
38 23 36 1
39 23 37 1
40 25 38 1
@<TRIPOS>MOLECULE
FDBD00403
9 8 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -0.7372 -1.1253 0.0000 N.pl3 1 UNK -0.2894
2 N1 -0.6615 1.1693 0.0000 N.pl3 1 UNK -0.2894
3 N2 1.3504 -0.0414 0.0000 N.pl3 1 UNK -0.1299
4 C 0.0483 -0.0026 0.0000 C.cat 1 UNK 0.3740
5 H -1.7180 -1.0399 0.0000 H 1 UNK 0.2546
6 H1 -0.3208 -2.0174 0.0000 H 1 UNK 0.2546
7 H2 -1.6458 1.1486 0.0000 H 1 UNK 0.2546
8 H3 -0.1873 2.0320 0.0000 H 1 UNK 0.2546
9 H4 1.8170 -0.9083 0.0000 H 1 UNK 0.3062
@<TRIPOS>BOND
1 1 4 1
2 2 4 1
3 3 4 2
4 1 5 1
5 1 6 1
6 2 7 1
7 2 8 1
8 3 9 1
@<TRIPOS>MOLECULE
FDBD00404
52 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -2.2164 2.7826 0.3610 F 1 UNK -0.2396
2 O 2.8091 2.5240 0.2325 O.2 1 UNK -0.2960
3 O1 5.1624 1.4595 0.6808 O.co2 1 UNK -0.5489
4 O2 5.5985 -0.2899 -0.7262 O.co2 1 UNK -0.5489
5 N 1.5285 -1.3112 -0.2906 N.4 1 UNK 0.2410
6 N1 -3.1274 0.1877 0.0112 N.4 1 UNK 0.2470
7 N2 -5.8815 -0.5181 -0.2456 N.4 1 UNK 0.2345
8 C 1.1463 -2.7265 -0.4863 C.3 1 UNK -0.0202
9 C1 1.6920 -3.7953 0.4013 C.3 1 UNK -0.0046
10 C2 0.2424 -3.4159 0.4810 C.3 1 UNK -0.0046
11 C3 0.5507 -0.2889 -0.1261 C.3 1 UNK -0.0055
12 C4 2.8698 -0.9817 -0.2685 C.3 1 UNK -0.0164
13 C5 0.9660 1.0479 0.0569 C.3 1 UNK 0.0641
14 C6 -0.8289 -0.5519 -0.1380 C.3 1 UNK 0.0367
15 C7 -1.7586 0.4786 0.0260 C.3 1 UNK 0.0165
16 C8 -3.9592 0.8291 -1.0161 C.3 1 UNK 0.0097
17 C9 -3.5988 -1.1171 0.4878 C.3 1 UNK 0.0097
18 C10 3.3692 0.2493 -0.1019 C.3 1 UNK 0.0970
19 C11 2.4163 1.3744 0.0768 C.2 1 UNK 0.1554
20 C12 -5.4277 0.8278 -0.5931 C.3 1 UNK 0.0077
21 C13 -5.0808 -1.0498 0.8559 C.3 1 UNK 0.0077
22 C14 0.0335 2.0797 0.2209 C.3 1 UNK -0.0017
23 C15 -1.3285 1.7904 0.2047 C.3 1 UNK 0.1442
24 C16 4.8232 0.4153 -0.1046 C.2 1 UNK 0.0571
25 H 0.5092 -1.2888 -0.2587 H 1 UNK 0.2039
26 H1 -3.3337 0.7458 0.8396 H 1 UNK 0.2042
27 H2 -5.7842 -1.1271 -1.0580 H 1 UNK 0.2018
28 H3 -6.8592 -0.4767 0.0422 H 1 UNK 0.2018
29 H4 1.1321 -2.5567 -1.5427 H 1 UNK 0.0851
30 H5 2.3569 -3.5404 1.1999 H 1 UNK 0.0322
31 H6 2.2289 -4.7078 0.2465 H 1 UNK 0.0322
32 H7 -0.5080 -4.0906 0.1252 H 1 UNK 0.0322
33 H8 -0.4155 -3.0973 1.2624 H 1 UNK 0.0322
34 H9 0.5892 -1.3486 -0.2692 H 1 UNK 0.0860
35 H10 3.2585 -1.3190 -1.2066 H 1 UNK 0.0825
36 H11 3.1544 -1.4250 0.6629 H 1 UNK 0.0825
37 H12 0.0557 0.4879 0.0057 H 1 UNK 0.0434
38 H13 -1.0116 -1.2547 0.6479 H 1 UNK 0.0376
39 H14 -1.0004 -0.8658 -1.1464 H 1 UNK 0.0376
40 H15 -0.8998 1.1090 -0.0734 H 1 UNK 0.0882
41 H16 -3.8574 0.2933 -1.9367 H 1 UNK 0.0868
42 H17 -3.6358 1.8414 -1.1409 H 1 UNK 0.0868
43 H18 -3.0342 -1.4015 1.3511 H 1 UNK 0.0868
44 H19 -3.4686 -1.8378 -0.2923 H 1 UNK 0.0868
45 H20 3.7929 1.2245 0.0180 H 1 UNK 0.0491
46 H21 -5.5454 1.4655 0.2580 H 1 UNK 0.0867
47 H22 -6.0153 1.1796 -1.4152 H 1 UNK 0.0867
48 H23 -5.4255 -2.0346 1.0928 H 1 UNK 0.0867
49 H24 -5.1892 -0.3965 1.6964 H 1 UNK 0.0867
50 H25 0.2099 2.7845 -0.5646 H 1 UNK 0.0304
51 H26 0.2047 2.4119 1.2235 H 1 UNK 0.0304
52 H27 -2.1619 1.1196 0.2232 H 1 UNK 0.0709
@<TRIPOS>BOND
1 1 23 1
2 2 19 2
3 3 24 ar
4 4 24 ar
5 5 8 1
6 5 11 1
7 5 12 1
8 6 15 1
9 6 16 1
10 6 17 1
11 7 20 1
12 7 21 1
13 8 9 1
14 8 10 1
15 9 10 1
16 11 13 1
17 11 14 1
18 12 18 1
19 13 19 1
20 13 22 1
21 14 15 1
22 15 23 1
23 16 20 1
24 17 21 1
25 18 19 1
26 18 24 1
27 22 23 1
28 5 25 1
29 6 26 1
30 7 27 1
31 7 28 1
32 8 29 1
33 9 30 1
34 9 31 1
35 10 32 1
36 10 33 1
37 11 34 1
38 12 35 1
39 12 36 1
40 13 37 1
41 14 38 1
42 14 39 1
43 15 40 1
44 16 41 1
45 16 42 1
46 17 43 1
47 17 44 1
48 18 45 1
49 20 46 1
50 20 47 1
51 21 48 1
52 21 49 1
53 22 50 1
54 22 51 1
55 23 52 1
@<TRIPOS>MOLECULE
FDBD00405
72 71 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.1973 3.0901 1.2263 O.co2 1 UNK -0.2403
2 C 2.9496 2.9475 0.2261 C.2 1 UNK 0.3997
3 C1 4.0233 1.9012 0.2975 C.3 1 UNK 0.0719
4 H 4.0261 1.3282 -0.6062 H 1 UNK 0.0934
5 H1 3.8360 1.2529 1.1279 H 1 UNK 0.0934
6 N 5.3281 2.5553 0.4699 N.4 1 UNK 0.2507
7 H2 5.2969 3.4577 -0.0046 H 1 UNK 0.2044
8 C2 5.6130 2.7873 1.8953 C.3 1 UNK 0.0100
9 H3 5.1327 2.0227 2.4693 H 1 UNK 0.0868
10 H4 6.6714 2.7608 2.0501 H 1 UNK 0.0868
11 C3 5.0702 4.1588 2.3478 C.3 1 UNK 0.0103
12 H5 5.7912 4.6181 2.9914 H 1 UNK 0.0868
13 H6 4.1455 4.0164 2.8669 H 1 UNK 0.0868
14 N1 4.8433 5.0373 1.1904 N.4 1 UNK 0.2535
15 H7 4.3118 4.5118 0.4963 H 1 UNK 0.2047
16 C4 6.1162 5.4458 0.5784 C.3 1 UNK 0.0722
17 H8 6.4494 6.3634 1.0164 H 1 UNK 0.0934
18 H9 6.8535 4.6885 0.7451 H 1 UNK 0.0934
19 C5 5.9123 5.6332 -0.8966 C.2 1 UNK 0.3997
20 O1 5.5386 4.6394 -1.5753 O.co2 1 UNK -0.2403
21 O2 6.1230 6.7770 -1.3799 O.co2 1 UNK -0.2403
22 C6 4.0648 6.2188 1.5862 C.3 1 UNK 0.0467
23 H10 3.6020 6.0535 2.5367 H 1 UNK 0.0913
24 H11 4.7105 7.0687 1.6618 H 1 UNK 0.0913
25 C7 3.0198 6.4675 0.5394 C.2 1 UNK 0.2583
26 N2 1.8281 5.8733 0.7384 N.am 1 UNK -0.3087
27 H12 1.6682 5.3322 1.5452 H 1 UNK 0.1489
28 C8 0.7834 6.0423 -0.2535 C.3 1 UNK 0.0352
29 H13 0.2033 6.9123 -0.0266 H 1 UNK 0.0485
30 H14 1.2225 6.1593 -1.2222 H 1 UNK 0.0485
31 C9 -0.1177 4.7943 -0.2410 C.3 1 UNK 0.0628
32 H15 -0.6400 4.7411 0.6914 H 1 UNK 0.0575
33 H16 0.4846 3.9184 -0.3632 H 1 UNK 0.0575
34 O3 -1.0615 4.8766 -1.3114 O.3 1 UNK -0.3814
35 C10 -1.8996 3.7183 -1.2967 C.3 1 UNK 0.0365
36 H17 -1.2984 2.8415 -1.4175 H 1 UNK 0.0523
37 H18 -2.4213 3.6673 -0.3639 H 1 UNK 0.0523
38 H19 -2.6064 3.7793 -2.0977 H 1 UNK 0.0523
39 O4 3.2804 7.1715 -0.4228 O.2 1 UNK -0.2699
40 C11 6.3910 1.7355 -0.1273 C.3 1 UNK 0.0100
41 H20 6.6772 0.9616 0.5539 H 1 UNK 0.0868
42 H21 6.0354 1.2911 -1.0334 H 1 UNK 0.0868
43 C12 7.6034 2.6345 -0.4339 C.3 1 UNK 0.0103
44 H22 7.5688 3.4991 0.1955 H 1 UNK 0.0868
45 H23 7.5729 2.9331 -1.4609 H 1 UNK 0.0868
46 N3 8.8490 1.8991 -0.1773 N.4 1 UNK 0.2535
47 H24 8.7575 1.3198 0.6572 H 1 UNK 0.2047
48 C13 9.1426 1.0228 -1.3229 C.3 1 UNK 0.0722
49 H25 8.2257 0.6077 -1.6861 H 1 UNK 0.0934
50 H26 9.6174 1.5954 -2.0921 H 1 UNK 0.0934
51 C14 10.0527 -0.0968 -0.9064 C.2 1 UNK 0.3997
52 O5 11.1078 -0.2770 -1.5709 O.co2 1 UNK -0.2403
53 O6 9.7180 -0.7957 0.0871 O.co2 1 UNK -0.2403
54 C15 9.9343 2.8711 0.0251 C.3 1 UNK 0.0467
55 H27 10.2550 3.2421 -0.9259 H 1 UNK 0.0913
56 H28 9.5779 3.6793 0.6289 H 1 UNK 0.0913
57 C16 11.0939 2.2112 0.7125 C.2 1 UNK 0.2583
58 N4 12.1836 1.9840 -0.0454 N.am 1 UNK -0.3087
59 H29 12.2005 2.2569 -0.9912 H 1 UNK 0.1489
60 C17 13.3323 1.3309 0.5534 C.3 1 UNK 0.0352
61 H30 13.7688 1.9732 1.2895 H 1 UNK 0.0485
62 H31 13.0230 0.4190 1.0200 H 1 UNK 0.0485
63 C18 14.3663 1.0231 -0.5446 C.3 1 UNK 0.0628
64 H32 14.6497 1.9317 -1.0335 H 1 UNK 0.0575
65 H33 13.9383 0.3525 -1.2601 H 1 UNK 0.0575
66 O7 15.5197 0.4185 0.0453 O.3 1 UNK -0.3814
67 C19 16.4823 0.1345 -0.9732 C.3 1 UNK 0.0365
68 H34 16.0557 -0.5354 -1.6903 H 1 UNK 0.0523
69 H35 16.7659 1.0444 -1.4596 H 1 UNK 0.0523
70 H36 17.3456 -0.3180 -0.5318 H 1 UNK 0.0523
71 O8 11.0072 1.9111 1.8923 O.2 1 UNK -0.2699
72 O9 2.8575 3.6292 -0.8294 O.co2 1 UNK -0.2403
@<TRIPOS>BOND
1 2 1 ar
2 2 72 ar
3 57 71 2
4 25 39 2
5 51 53 ar
6 19 21 ar
7 51 52 ar
8 19 20 ar
9 63 66 1
10 66 67 1
11 31 34 1
12 34 35 1
13 6 40 1
14 8 6 1
15 6 3 1
16 43 46 1
17 46 54 1
18 46 48 1
19 14 11 1
20 22 14 1
21 14 16 1
22 57 58 am
23 58 60 1
24 26 25 am
25 28 26 1
26 40 43 1
27 11 8 1
28 3 2 1
29 54 57 1
30 25 22 1
31 48 51 1
32 16 19 1
33 60 63 1
34 28 31 1
35 6 7 1
36 46 47 1
37 14 15 1
38 58 59 1
39 26 27 1
40 40 42 1
41 40 41 1
42 8 10 1
43 8 9 1
44 43 45 1
45 43 44 1
46 11 13 1
47 11 12 1
48 3 5 1
49 3 4 1
50 54 56 1
51 54 55 1
52 22 24 1
53 22 23 1
54 48 50 1
55 48 49 1
56 16 18 1
57 16 17 1
58 60 62 1
59 60 61 1
60 28 30 1
61 28 29 1
62 63 65 1
63 63 64 1
64 31 33 1
65 31 32 1
66 67 70 1
67 67 69 1
68 67 68 1
69 35 38 1
70 35 37 1
71 35 36 1
@<TRIPOS>MOLECULE
FDBD00406
58 60 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 Cl 4.2406 4.6946 2.2846 Cl 1 UNK -0.1251
2 O 4.7768 -3.2324 -0.2327 O.3 1 UNK -0.4867
3 N 2.8391 -6.0759 1.1652 N.4 1 UNK 0.2333
4 C 4.6284 2.4816 -0.2577 C.2 1 UNK -0.0070
5 C1 3.4693 3.1496 -0.3900 C.2 1 UNK -0.0309
6 C2 4.6678 0.9690 -0.2313 C.ar 1 UNK -0.0168
7 C3 3.4161 4.6503 -0.3044 C.3 1 UNK -0.0131
8 C4 5.9596 3.1919 -0.1104 C.ar 1 UNK -0.0170
9 C5 2.1427 2.4617 -0.6350 C.ar 1 UNK -0.0212
10 C6 5.6171 0.2829 -0.9936 C.ar 1 UNK -0.0506
11 C7 3.7717 0.2461 0.5617 C.ar 1 UNK -0.0506
12 C8 2.9805 5.0857 1.1082 C.3 1 UNK 0.0266
13 C9 4.7381 -1.8372 -0.2146 C.ar 1 UNK 0.1208
14 C10 5.6509 -1.1137 -0.9862 C.ar 1 UNK -0.0194
15 C11 3.8004 -1.1503 0.5637 C.ar 1 UNK -0.0194
16 C12 6.1235 4.5450 -0.4238 C.ar 1 UNK -0.0540
17 C13 7.0670 2.4740 0.3522 C.ar 1 UNK -0.0540
18 C14 2.0571 1.2668 -1.3563 C.ar 1 UNK -0.0543
19 C15 0.9695 3.0443 -0.1462 C.ar 1 UNK -0.0543
20 C16 3.9251 -5.4041 0.4360 C.3 1 UNK 0.0026
21 C17 3.7741 -3.8767 0.5625 C.3 1 UNK 0.1291
22 C18 7.3599 5.1751 -0.2631 C.ar 1 UNK -0.0612
23 C19 8.3088 3.0937 0.5127 C.ar 1 UNK -0.0612
24 C20 0.8234 0.6438 -1.5597 C.ar 1 UNK -0.0612
25 C21 -0.2684 2.4298 -0.3507 C.ar 1 UNK -0.0612
26 C22 8.4561 4.4487 0.2077 C.ar 1 UNK -0.0617
27 C23 -0.3419 1.2249 -1.0539 C.ar 1 UNK -0.0617
28 C24 1.5885 -5.9889 0.3965 C.3 1 UNK -0.0432
29 C25 3.1890 -7.4897 1.3631 C.3 1 UNK -0.0432
30 H 2.7102 -5.6202 2.0686 H 1 UNK 0.2029
31 H1 2.7134 5.0209 -1.0212 H 1 UNK 0.0325
32 H2 4.3886 5.0471 -0.5086 H 1 UNK 0.0325
33 H3 6.2961 0.8102 -1.5645 H 1 UNK 0.0625
34 H4 3.0858 0.7466 1.1483 H 1 UNK 0.0625
35 H5 2.8067 6.1415 1.1146 H 1 UNK 0.0433
36 H6 2.0834 4.5657 1.3723 H 1 UNK 0.0433
37 H7 6.3535 -1.6134 -1.5534 H 1 UNK 0.0654
38 H8 3.1272 -1.6774 1.1416 H 1 UNK 0.0654
39 H9 5.3195 5.0858 -0.7789 H 1 UNK 0.0624
40 H10 6.9655 1.4722 0.5782 H 1 UNK 0.0624
41 H11 2.9141 0.8408 -1.7423 H 1 UNK 0.0624
42 H12 1.0184 3.9364 0.3704 H 1 UNK 0.0624
43 H13 3.8832 -5.6805 -0.5968 H 1 UNK 0.0848
44 H14 4.8653 -5.7010 0.8517 H 1 UNK 0.0848
45 H15 2.8038 -3.5842 0.2194 H 1 UNK 0.0751
46 H16 3.8906 -3.5894 1.5866 H 1 UNK 0.0751
47 H17 7.4632 6.1761 -0.4920 H 1 UNK 0.0618
48 H18 9.1164 2.5508 0.8563 H 1 UNK 0.0618
49 H19 0.7730 -0.2444 -2.0828 H 1 UNK 0.0618
50 H20 -1.1282 2.8658 0.0176 H 1 UNK 0.0618
51 H21 9.3706 4.9111 0.3296 H 1 UNK 0.0618
52 H22 -1.2545 0.7654 -1.1993 H 1 UNK 0.0618
53 H23 1.7192 -6.4659 -0.5524 H 1 UNK 0.0777
54 H24 1.3327 -4.9608 0.2467 H 1 UNK 0.0777
55 H25 0.8036 -6.4768 0.9358 H 1 UNK 0.0777
56 H26 3.3225 -7.9606 0.4116 H 1 UNK 0.0777
57 H27 2.4021 -7.9806 1.8967 H 1 UNK 0.0777
58 H28 4.0971 -7.5571 1.9250 H 1 UNK 0.0777
@<TRIPOS>BOND
1 12 1 1
2 2 13 1
3 21 2 1
4 20 3 1
5 3 28 1
6 3 29 1
7 4 5 2
8 6 4 1
9 4 8 1
10 5 7 1
11 5 9 1
12 10 6 ar
13 11 6 ar
14 7 12 1
15 8 16 ar
16 8 17 ar
17 9 18 ar
18 9 19 ar
19 14 10 ar
20 15 11 ar
21 13 14 ar
22 13 15 ar
23 16 22 ar
24 17 23 ar
25 18 24 ar
26 19 25 ar
27 20 21 1
28 22 26 ar
29 23 26 ar
30 24 27 ar
31 25 27 ar
32 3 30 1
33 7 31 1
34 7 32 1
35 10 33 1
36 11 34 1
37 12 35 1
38 12 36 1
39 14 37 1
40 15 38 1
41 16 39 1
42 17 40 1
43 18 41 1
44 19 42 1
45 20 43 1
46 20 44 1
47 21 45 1
48 21 46 1
49 22 47 1
50 23 48 1
51 24 49 1
52 25 50 1
53 26 51 1
54 27 52 1
55 28 53 1
56 28 54 1
57 28 55 1
58 29 56 1
59 29 57 1
60 29 58 1
@<TRIPOS>MOLECULE
FDBD00407
42 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 4.5685 -1.6438 -0.2304 N.4 1 UNK 0.2250
2 C -2.1954 0.9950 -1.5282 C.3 1 UNK -0.0231
3 C1 -0.7459 1.3405 -1.8721 C.3 1 UNK -0.0231
4 C2 -2.4761 -0.1934 -0.6255 C.ar 1 UNK -0.0393
5 C3 0.0041 1.8689 -0.6762 C.ar 1 UNK -0.0393
6 C4 -0.1303 -0.3940 0.3535 C.2 1 UNK -0.0140
7 C5 -1.5473 -0.8273 0.2294 C.ar 1 UNK -0.0144
8 C6 0.2967 1.0201 0.4042 C.ar 1 UNK -0.0144
9 C7 0.8501 -1.3179 0.3245 C.2 1 UNK -0.0707
10 C8 -3.8109 -0.6570 -0.6357 C.ar 1 UNK -0.0580
11 C9 0.4101 3.2101 -0.6275 C.ar 1 UNK -0.0580
12 C10 -1.9936 -1.8896 1.0467 C.ar 1 UNK -0.0538
13 C11 0.9832 1.5253 1.5191 C.ar 1 UNK -0.0538
14 C12 2.3040 -0.9888 0.4409 C.3 1 UNK 0.0065
15 C13 -4.2250 -1.7185 0.1662 C.ar 1 UNK -0.0615
16 C14 1.0960 3.7023 0.4828 C.ar 1 UNK -0.0615
17 C15 3.1558 -1.9904 -0.3379 C.3 1 UNK -0.0304
18 C16 -3.3147 -2.3345 1.0105 C.ar 1 UNK -0.0612
19 C17 1.3812 2.8613 1.5552 C.ar 1 UNK -0.0612
20 C18 5.3894 -2.5684 -0.9994 C.3 1 UNK -0.0449
21 H 4.8487 -1.6839 0.7495 H 1 UNK 0.2011
22 H1 4.7027 -0.7029 -0.6007 H 1 UNK 0.2011
23 H2 -2.7018 0.8125 -2.4529 H 1 UNK 0.0316
24 H3 -2.5302 1.8353 -0.9566 H 1 UNK 0.0316
25 H4 -0.7406 2.0850 -2.6406 H 1 UNK 0.0316
26 H5 -0.2600 0.4452 -2.1996 H 1 UNK 0.0316
27 H6 0.5824 -2.3086 0.2158 H 1 UNK 0.0580
28 H7 -4.4975 -0.1970 -1.2537 H 1 UNK 0.0620
29 H8 0.1998 3.8378 -1.4192 H 1 UNK 0.0620
30 H9 -1.3256 -2.3476 1.6862 H 1 UNK 0.0624
31 H10 1.1946 0.9049 2.3163 H 1 UNK 0.0624
32 H11 2.5875 -1.0157 1.4723 H 1 UNK 0.0359
33 H12 2.4666 -0.0130 0.0331 H 1 UNK 0.0359
34 H13 -5.2037 -2.0441 0.1317 H 1 UNK 0.0618
35 H14 1.3923 4.6905 0.5095 H 1 UNK 0.0618
36 H15 3.0014 -2.9710 0.0615 H 1 UNK 0.0817
37 H16 2.8683 -1.9652 -1.3683 H 1 UNK 0.0817
38 H17 -3.6135 -3.1195 1.6101 H 1 UNK 0.0618
39 H18 1.8873 3.2268 2.3770 H 1 UNK 0.0618
40 H19 5.2584 -3.5608 -0.6214 H 1 UNK 0.0777
41 H20 6.4183 -2.2873 -0.9144 H 1 UNK 0.0777
42 H21 5.0947 -2.5366 -2.0275 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 17 1
2 1 20 1
3 2 3 1
4 2 4 1
5 3 5 1
6 4 7 ar
7 4 10 ar
8 5 8 ar
9 5 11 ar
10 6 7 1
11 6 8 1
12 6 9 2
13 7 12 ar
14 8 13 ar
15 9 14 1
16 10 15 ar
17 11 16 ar
18 12 18 ar
19 13 19 ar
20 14 17 1
21 15 18 ar
22 16 19 ar
23 1 21 1
24 1 22 1
25 2 23 1
26 2 24 1
27 3 25 1
28 3 26 1
29 9 27 1
30 10 28 1
31 11 29 1
32 12 30 1
33 13 31 1
34 14 32 1
35 14 33 1
36 15 34 1
37 16 35 1
38 17 36 1
39 17 37 1
40 18 38 1
41 19 39 1
42 20 40 1
43 20 41 1
44 20 42 1
@<TRIPOS>MOLECULE
FDBD00408
118 126 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 5.1535 -6.3514 0.5142 O.3 1 UNK -0.4569
2 O1 4.5641 -5.4331 -2.0702 O.3 1 UNK -0.3733
3 O2 7.0781 -5.9359 -3.1196 O.3 1 UNK -0.4658
4 O3 7.5248 -6.4637 -0.9728 O.2 1 UNK -0.2474
5 O4 9.4694 -3.0808 -0.7884 O.2 1 UNK -0.2790
6 O5 8.4741 1.3572 0.8086 O.3 1 UNK -0.4947
7 O6 6.1035 -5.8802 2.5129 O.2 1 UNK -0.2512
8 O7 6.6840 2.2181 2.7311 O.3 1 UNK -0.4670
9 O8 4.4577 1.9466 2.4982 O.2 1 UNK -0.2494
10 O9 6.6669 6.9651 2.6412 O.3 1 UNK -0.3833
11 N 2.9800 -3.7678 -1.0568 N.4 1 UNK 0.2416
12 N1 7.2486 -2.9251 -1.2513 N.am 1 UNK -0.2660
13 N2 4.6691 6.4036 0.2027 N.4 1 UNK 0.2377
14 N3 3.9822 2.1711 -1.3133 N.4 1 UNK -0.3565
15 C 4.9242 -2.4627 -1.4054 C.3 1 UNK 0.0681
16 C1 3.9838 -2.9986 -0.3125 C.3 1 UNK 0.0041
17 C2 4.6498 -3.8986 0.7541 C.3 1 UNK 0.0726
18 C3 6.0354 -3.4903 -1.8404 C.3 1 UNK 0.0886
19 C4 5.7301 -4.9443 -1.4008 C.3 1 UNK 0.2203
20 C5 3.9421 -2.1204 -2.5447 C.3 1 UNK 0.0042
21 C6 5.5287 -5.0175 0.1303 C.3 1 UNK 0.1580
22 C7 5.6916 -1.2580 -0.8611 C.3 1 UNK -0.0118
23 C8 2.6874 -2.9825 -2.2692 C.3 1 UNK -0.0302
24 C9 5.5878 -3.0679 1.6592 C.3 1 UNK -0.0380
25 C10 3.5316 -4.5006 1.5723 C.2 1 UNK -0.0680
26 C11 7.0156 -1.6283 -0.7616 C.3 1 UNK 0.0439
27 C12 1.8201 -4.1205 -0.2207 C.3 1 UNK -0.0127
28 C13 2.2715 -4.6107 1.1328 C.2 1 UNK -0.0425
29 C14 6.8638 -5.8549 -1.8012 C.2 1 UNK 0.3446
30 C15 5.2690 0.0128 -0.4793 C.3 1 UNK -0.0479
31 C16 4.8392 -1.9697 2.4405 C.3 1 UNK -0.0642
32 C17 7.9783 -0.7742 -0.2270 C.3 1 UNK 0.0021
33 C18 8.4433 -3.5504 -1.2524 C.2 1 UNK 0.2071
34 C19 6.2155 0.8894 0.0670 C.3 1 UNK 0.0172
35 C20 7.5564 0.4886 0.2126 C.3 1 UNK 0.1265
36 C21 5.7481 2.2836 0.5180 C.3 1 UNK 0.1362
37 C22 5.5032 -6.6434 1.7720 C.2 1 UNK 0.3043
38 C23 6.8374 3.3447 0.1873 C.3 1 UNK -0.0197
39 C24 4.4158 2.6907 -0.1456 C.3 1 UNK 0.0420
40 C25 6.4105 4.7592 0.6248 C.3 1 UNK 0.0037
41 C26 5.5612 2.1332 2.0075 C.2 1 UNK 0.3235
42 C27 5.1031 -8.0139 2.2334 C.3 1 UNK 0.0332
43 C28 8.1718 -6.8063 -3.4392 C.3 1 UNK 0.0818
44 C29 7.5197 5.8208 0.6743 C.3 1 UNK -0.0113
45 C30 5.4135 5.3003 -0.4107 C.3 1 UNK -0.0288
46 C31 3.4607 3.6169 0.2981 C.3 1 UNK -0.0127
47 C32 6.9028 7.1276 1.2397 C.3 1 UNK 0.1057
48 C33 5.5619 7.5252 0.5629 C.3 1 UNK -0.0024
49 C34 3.5098 4.5147 1.5370 C.3 1 UNK 0.0150
50 C35 3.6489 6.0269 1.2076 C.3 1 UNK -0.0276
51 C36 2.4250 3.5919 -0.6323 C.3 1 UNK 0.0033
52 C37 9.8021 0.8423 0.9673 C.3 1 UNK 0.0788
53 C38 2.7788 2.6852 -1.6234 C.3 1 UNK 0.0470
54 C39 7.9156 8.2769 1.0646 C.3 1 UNK -0.0218
55 C40 1.2213 4.2959 -0.6732 C.3 1 UNK -0.0523
56 C41 1.9448 2.4314 -2.7125 C.3 1 UNK -0.0378
57 C42 8.2163 8.5212 -0.4274 C.3 1 UNK -0.0625
58 C43 6.4379 2.0671 4.1353 C.3 1 UNK 0.0817
59 C44 0.3792 4.0470 -1.7629 C.3 1 UNK -0.0611
60 C45 0.7342 3.1320 -2.7632 C.3 1 UNK -0.0598
61 H 3.8032 -4.8762 -1.8426 H 1 UNK 0.2111
62 H1 6.0311 6.2459 2.7808 H 1 UNK 0.2104
63 H2 3.3196 -4.6868 -1.3405 H 1 UNK 0.2040
64 H3 4.0555 6.7640 -0.5281 H 1 UNK 0.2035
65 H4 4.4736 1.5137 -1.8570 H 1 UNK 0.1656
66 H5 3.5971 -2.1800 0.2578 H 1 UNK 0.0870
67 H6 6.1159 -3.6012 -2.9016 H 1 UNK 0.0551
68 H7 4.3674 -2.3692 -3.4945 H 1 UNK 0.0328
69 H8 3.7117 -1.0759 -2.5746 H 1 UNK 0.0328
70 H9 6.4795 -4.7989 0.5697 H 1 UNK 0.0780
71 H10 1.8358 -2.3553 -2.1073 H 1 UNK 0.0815
72 H11 2.4645 -3.6195 -3.0995 H 1 UNK 0.0815
73 H12 6.3333 -2.6051 1.0469 H 1 UNK 0.0274
74 H13 6.0223 -3.7350 2.3741 H 1 UNK 0.0274
75 H14 3.7504 -4.8452 2.5201 H 1 UNK 0.0579
76 H15 1.2589 -4.8921 -0.7051 H 1 UNK 0.0861
77 H16 1.2129 -3.2496 -0.0876 H 1 UNK 0.0861
78 H17 1.5739 -5.0533 1.7512 H 1 UNK 0.0622
79 H18 4.2849 0.3011 -0.5957 H 1 UNK 0.0625
80 H19 4.3917 -1.2840 1.7517 H 1 UNK 0.0230
81 H20 5.5290 -1.4454 3.0683 H 1 UNK 0.0230
82 H21 4.0773 -2.4175 3.0437 H 1 UNK 0.0230
83 H22 8.9671 -1.0611 -0.1571 H 1 UNK 0.0673
84 H23 8.4932 -4.4907 -1.6747 H 1 UNK 0.1257
85 H24 7.0101 3.3462 -0.8687 H 1 UNK 0.0287
86 H25 7.7271 3.0856 0.7223 H 1 UNK 0.0287
87 H26 6.0352 4.6247 1.6177 H 1 UNK 0.0354
88 H27 4.5912 -8.5212 1.4425 H 1 UNK 0.0342
89 H28 4.4557 -7.9300 3.0812 H 1 UNK 0.0342
90 H29 5.9771 -8.5679 2.5056 H 1 UNK 0.0342
91 H30 8.3037 -6.8384 -4.5006 H 1 UNK 0.0661
92 H31 7.9621 -7.7907 -3.0760 H 1 UNK 0.0661
93 H32 9.0657 -6.4394 -2.9796 H 1 UNK 0.0661
94 H33 7.9008 5.9948 -0.3103 H 1 UNK 0.0299
95 H34 8.3258 5.4896 1.2952 H 1 UNK 0.0299
96 H35 5.9416 5.6541 -1.2714 H 1 UNK 0.0817
97 H36 4.7413 4.5259 -0.7161 H 1 UNK 0.0817
98 H37 5.0308 8.1651 1.2362 H 1 UNK 0.0843
99 H38 5.8290 7.9940 -0.3611 H 1 UNK 0.0843
100 H39 4.3475 4.2206 2.1343 H 1 UNK 0.0366
101 H40 2.5790 4.3908 2.0500 H 1 UNK 0.0366
102 H41 2.7004 6.3679 0.8485 H 1 UNK 0.0818
103 H42 3.9751 6.4817 2.1196 H 1 UNK 0.0818
104 H43 10.4191 1.5837 1.4305 H 1 UNK 0.0660
105 H44 10.2046 0.5920 0.0080 H 1 UNK 0.0660
106 H45 9.7741 -0.0332 1.5819 H 1 UNK 0.0660
107 H46 8.8247 8.0227 1.5683 H 1 UNK 0.0292
108 H47 7.4958 9.1693 1.4797 H 1 UNK 0.0292
109 H48 0.9638 4.9688 0.0656 H 1 UNK 0.0624
110 H49 2.2087 1.7572 -3.4479 H 1 UNK 0.0638
111 H50 8.6372 7.6357 -0.8561 H 1 UNK 0.0231
112 H51 8.9113 9.3291 -0.5235 H 1 UNK 0.0231
113 H52 7.3092 8.7683 -0.9383 H 1 UNK 0.0231
114 H53 7.3620 2.1422 4.6695 H 1 UNK 0.0661
115 H54 5.9964 1.1099 4.3191 H 1 UNK 0.0661
116 H55 5.7716 2.8365 4.4654 H 1 UNK 0.0661
117 H56 -0.5209 4.5471 -1.8312 H 1 UNK 0.0618
118 H57 0.0899 2.9715 -3.5533 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 37 1
2 29 3 1
3 3 43 1
4 29 4 2
5 33 5 2
6 35 6 1
7 6 52 1
8 37 7 2
9 41 8 1
10 8 58 1
11 41 9 2
12 16 11 1
13 23 11 1
14 11 27 1
15 12 18 1
16 26 12 1
17 12 33 am
18 45 13 1
19 13 48 1
20 13 50 1
21 39 14 1
22 14 53 1
23 15 16 1
24 15 18 1
25 15 20 1
26 22 15 1
27 16 17 1
28 17 21 1
29 17 24 1
30 17 25 1
31 18 19 1
32 19 2 1
33 19 21 1
34 19 29 1
35 20 23 1
36 21 1 1
37 22 26 1
38 30 22 1
39 24 31 1
40 25 28 2
41 32 26 1
42 27 28 1
43 34 30 1
44 35 32 1
45 34 35 1
46 36 34 1
47 38 36 1
48 36 39 1
49 36 41 1
50 37 42 1
51 40 38 1
52 39 46 1
53 40 44 1
54 40 45 1
55 44 47 1
56 46 49 1
57 46 51 1
58 47 10 1
59 47 48 1
60 47 54 1
61 49 50 1
62 51 53 1
63 51 55 1
64 53 56 1
65 54 57 1
66 55 59 1
67 56 60 1
68 59 60 1
69 2 61 1
70 10 62 1
71 11 63 1
72 13 64 1
73 14 65 1
74 16 66 1
75 18 67 1
76 20 68 1
77 20 69 1
78 21 70 1
79 23 71 1
80 23 72 1
81 24 73 1
82 24 74 1
83 25 75 1
84 27 76 1
85 27 77 1
86 28 78 1
87 30 79 1
88 31 80 1
89 31 81 1
90 31 82 1
91 32 83 1
92 33 84 1
93 38 85 1
94 38 86 1
95 40 87 1
96 42 88 1
97 42 89 1
98 42 90 1
99 43 91 1
100 43 92 1
101 43 93 1
102 44 94 1
103 44 95 1
104 45 96 1
105 45 97 1
106 48 98 1
107 48 99 1
108 49 100 1
109 49 101 1
110 50 102 1
111 50 103 1
112 52 104 1
113 52 105 1
114 52 106 1
115 54 107 1
116 54 108 1
117 55 109 1
118 56 110 1
119 57 111 1
120 57 112 1
121 57 113 1
122 58 114 1
123 58 115 1
124 58 116 1
125 59 117 1
126 60 118 1
@<TRIPOS>MOLECULE
FDBD00409
59 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.7095 1.9626 1.5907 O.2 1 UNK -0.2690
2 O1 0.9589 -1.8286 -1.4404 O.3 1 UNK -0.4610
3 O2 0.8227 -2.9805 0.5517 O.2 1 UNK -0.2444
4 O3 -1.5932 1.6425 -1.9673 O.co2 1 UNK -0.5482
5 O4 -2.1448 3.8314 -2.1970 O.co2 1 UNK -0.5482
6 N 0.2246 -0.5476 1.7508 N.4 1 UNK 0.2459
7 N1 -2.6319 1.3654 0.4219 N.am 1 UNK -0.2611
8 C -1.1977 -0.3903 1.4402 C.3 1 UNK 0.0565
9 C1 -2.0431 -0.9557 2.5771 C.3 1 UNK 0.0030
10 C2 -3.5056 -0.5324 2.5162 C.3 1 UNK -0.0203
11 C3 1.0189 -0.5465 0.5330 C.3 1 UNK 0.0771
12 C4 -1.4852 1.0894 1.1921 C.2 1 UNK 0.2683
13 C5 -4.0700 -0.5448 1.1185 C.ar 1 UNK -0.0257
14 C6 -3.6750 0.4111 0.1546 C.ar 1 UNK 0.0400
15 C7 2.4914 -0.2069 0.8151 C.3 1 UNK 0.0048
16 C8 3.4007 -0.1565 -0.4208 C.3 1 UNK -0.0220
17 C9 -2.7680 2.6973 -0.1671 C.3 1 UNK 0.0593
18 C10 0.9232 -1.9349 -0.0773 C.2 1 UNK 0.3560
19 C11 -5.0764 -1.4743 0.8056 C.ar 1 UNK -0.0568
20 C12 -4.3523 0.4404 -1.0778 C.ar 1 UNK -0.0400
21 C13 4.8230 0.2392 -0.1137 C.ar 1 UNK -0.0471
22 C14 -5.7093 -1.4493 -0.4346 C.ar 1 UNK -0.0614
23 C15 -5.3538 -0.4871 -1.3716 C.ar 1 UNK -0.0600
24 C16 -2.1470 2.7998 -1.5364 C.2 1 UNK 0.0594
25 C17 5.1929 1.5841 -0.1354 C.ar 1 UNK -0.0586
26 C18 5.7688 -0.7393 0.1928 C.ar 1 UNK -0.0586
27 C19 0.8687 -3.0632 -2.1587 C.3 1 UNK 0.0899
28 C20 6.5084 1.9503 0.1489 C.ar 1 UNK -0.0615
29 C21 7.0842 -0.3729 0.4773 C.ar 1 UNK -0.0615
30 C22 7.4540 0.9719 0.4554 C.ar 1 UNK -0.0617
31 C23 0.9221 -2.7746 -3.6438 C.3 1 UNK -0.0306
32 H 0.3647 -1.4309 2.2413 H 1 UNK 0.2030
33 H1 0.5209 0.2330 2.3367 H 1 UNK 0.2030
34 H2 -1.4524 -0.9360 0.5558 H 1 UNK 0.0950
35 H3 -1.6314 -0.6184 3.5053 H 1 UNK 0.0328
36 H4 -2.0201 -2.0216 2.4861 H 1 UNK 0.0328
37 H5 -3.5890 0.4599 2.9078 H 1 UNK 0.0316
38 H6 -4.0655 -1.2400 3.0913 H 1 UNK 0.0316
39 H7 0.6433 0.2007 -0.1345 H 1 UNK 0.0969
40 H8 2.8800 -0.9484 1.4815 H 1 UNK 0.0329
41 H9 2.4941 0.7813 1.2253 H 1 UNK 0.0329
42 H10 2.9942 0.5538 -1.1101 H 1 UNK 0.0315
43 H11 3.4329 -1.1468 -0.8248 H 1 UNK 0.0315
44 H12 -2.2916 3.4059 0.4777 H 1 UNK 0.0530
45 H13 -3.8140 2.8957 -0.2735 H 1 UNK 0.0530
46 H14 -5.3497 -2.1839 1.5032 H 1 UNK 0.0621
47 H15 -4.1051 1.1589 -1.7761 H 1 UNK 0.0636
48 H16 -6.4400 -2.1433 -0.6569 H 1 UNK 0.0618
49 H17 -5.8307 -0.4578 -2.2863 H 1 UNK 0.0618
50 H18 4.4932 2.3081 -0.3618 H 1 UNK 0.0620
51 H19 5.4953 -1.7343 0.2090 H 1 UNK 0.0620
52 H20 -0.0540 -3.5500 -1.9208 H 1 UNK 0.0694
53 H21 1.6831 -3.7010 -1.8849 H 1 UNK 0.0694
54 H22 6.7821 2.9452 0.1325 H 1 UNK 0.0618
55 H23 7.7839 -1.0968 0.7040 H 1 UNK 0.0618
56 H24 8.4273 1.2429 0.6660 H 1 UNK 0.0618
57 H25 0.1062 -2.1368 -3.9128 H 1 UNK 0.0262
58 H26 0.8515 -3.6929 -4.1884 H 1 UNK 0.0262
59 H27 1.8464 -2.2901 -3.8800 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 12 2
2 2 18 1
3 2 27 1
4 3 18 2
5 4 24 ar
6 5 24 ar
7 6 8 1
8 6 11 1
9 7 12 am
10 7 14 1
11 7 17 1
12 8 9 1
13 8 12 1
14 9 10 1
15 10 13 1
16 11 15 1
17 11 18 1
18 13 14 ar
19 13 19 ar
20 14 20 ar
21 15 16 1
22 16 21 1
23 17 24 1
24 19 22 ar
25 20 23 ar
26 21 25 ar
27 21 26 ar
28 22 23 ar
29 25 28 ar
30 26 29 ar
31 27 31 1
32 28 30 ar
33 29 30 ar
34 6 32 1
35 6 33 1
36 8 34 1
37 9 35 1
38 9 36 1
39 10 37 1
40 10 38 1
41 11 39 1
42 15 40 1
43 15 41 1
44 16 42 1
45 16 43 1
46 17 44 1
47 17 45 1
48 19 46 1
49 20 47 1
50 22 48 1
51 23 49 1
52 25 50 1
53 26 51 1
54 27 52 1
55 27 53 1
56 28 54 1
57 29 55 1
58 30 56 1
59 31 57 1
60 31 58 1
61 31 59 1
@<TRIPOS>MOLECULE
FDBD00410
39 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -2.3797 -3.7674 1.4815 Cl 1 UNK -0.0835
2 O 1.7766 -0.7330 -1.3592 O.3 1 UNK -0.4508
3 N -1.6614 1.2475 -0.3221 N.pl3 1 UNK -0.2096
4 N1 -4.4262 1.9188 -0.1008 N.4 1 UNK 0.2323
5 N2 0.5926 1.5934 -0.0983 N.2 1 UNK -0.0376
6 C -2.0507 2.5597 0.1899 C.3 1 UNK 0.1203
7 C1 -2.6379 0.5973 -1.1937 C.3 1 UNK 0.1203
8 C2 -3.4391 2.4847 0.8233 C.3 1 UNK 0.0034
9 C3 -4.0099 0.5778 -0.5216 C.3 1 UNK 0.0034
10 C4 -0.4110 0.7578 -0.1585 C.2 1 UNK 0.3252
11 C5 -0.2767 -0.7258 -0.0647 C.ar 1 UNK 0.1091
12 C6 0.7843 -1.3956 -0.6794 C.ar 1 UNK 0.1436
13 C7 1.9282 1.2047 0.0809 C.ar 1 UNK 0.2183
14 C8 -1.2551 -1.4684 0.6088 C.ar 1 UNK -0.0249
15 C9 2.5123 0.1043 -0.5554 C.ar 1 UNK 0.1789
16 C10 0.8522 -2.7915 -0.6569 C.ar 1 UNK -0.0171
17 C11 -1.1750 -2.8620 0.6498 C.ar 1 UNK 0.0420
18 C12 -0.1261 -3.5230 0.0130 C.ar 1 UNK -0.0399
19 C13 2.7479 2.0178 0.8751 C.ar 1 UNK -0.0071
20 C14 3.8761 -0.1731 -0.4219 C.ar 1 UNK -0.0150
21 C15 4.1071 1.7348 1.0310 C.ar 1 UNK -0.0574
22 C16 4.6716 0.6413 0.3793 C.ar 1 UNK -0.0580
23 H -4.5050 2.5206 -0.9206 H 1 UNK 0.2016
24 H1 -5.3283 1.8561 0.3710 H 1 UNK 0.2016
25 H2 -2.0667 3.2636 -0.6158 H 1 UNK 0.0780
26 H3 -1.3439 2.8707 0.9306 H 1 UNK 0.0780
27 H4 -2.3249 -0.4072 -1.3886 H 1 UNK 0.0780
28 H5 -2.7053 1.1421 -2.1121 H 1 UNK 0.0780
29 H6 -3.3890 1.8690 1.6970 H 1 UNK 0.0851
30 H7 -3.7465 3.4789 1.0723 H 1 UNK 0.0851
31 H8 -4.7295 0.1924 -1.2133 H 1 UNK 0.0851
32 H9 -3.9461 -0.0405 0.3494 H 1 UNK 0.0851
33 H10 -2.0375 -0.9841 1.0761 H 1 UNK 0.0642
34 H11 1.6255 -3.2793 -1.1356 H 1 UNK 0.0655
35 H12 -0.0742 -4.5534 0.0377 H 1 UNK 0.0633
36 H13 2.3415 2.8379 1.3519 H 1 UNK 0.0662
37 H14 4.2915 -0.9786 -0.9155 H 1 UNK 0.0656
38 H15 4.6935 2.3369 1.6299 H 1 UNK 0.0619
39 H16 5.6767 0.4352 0.4899 H 1 UNK 0.0619
@<TRIPOS>BOND
1 1 17 1
2 2 12 1
3 2 15 1
4 3 6 1
5 3 7 1
6 3 10 1
7 4 8 1
8 4 9 1
9 5 10 2
10 5 13 1
11 6 8 1
12 7 9 1
13 10 11 1
14 11 12 ar
15 11 14 ar
16 12 16 ar
17 13 15 ar
18 13 19 ar
19 14 17 ar
20 15 20 ar
21 16 18 ar
22 17 18 ar
23 19 21 ar
24 20 22 ar
25 21 22 ar
26 4 23 1
27 4 24 1
28 6 25 1
29 6 26 1
30 7 27 1
31 7 28 1
32 8 29 1
33 8 30 1
34 9 31 1
35 9 32 1
36 14 33 1
37 16 34 1
38 18 35 1
39 19 36 1
40 20 37 1
41 21 38 1
42 22 39 1
@<TRIPOS>MOLECULE
FDBD00411
12 12 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -2.4548 -0.8375 -0.0007 F 1 UNK -0.1884
2 O -1.6047 1.7485 -0.0004 O.2 1 UNK -0.2110
3 O1 2.8116 0.3571 -0.0012 O.2 1 UNK -0.1527
4 N 0.6158 1.0774 0.0010 N.am 1 UNK -0.0465
5 N1 1.1263 -1.2139 0.0002 N.am 1 UNK -0.0874
6 C -0.7579 0.8612 0.0002 C.2 1 UNK 0.4555
7 C1 1.6093 0.0896 0.0003 C.2 1 UNK 0.6628
8 C2 -1.1377 -0.5646 0.0002 C.2 1 UNK 0.2991
9 C3 -0.2079 -1.5178 0.0003 C.2 1 UNK 0.2169
10 H 0.9191 2.0140 0.0022 H 1 UNK 0.4575
11 H1 1.7754 -1.9541 0.0001 H 1 UNK 0.4535
12 H2 -0.5000 -2.5076 0.0005 H 1 UNK 0.1406
@<TRIPOS>BOND
1 1 8 1
2 2 6 2
3 3 7 2
4 4 6 am
5 4 7 am
6 5 7 am
7 5 9 1
8 6 8 1
9 8 9 2
10 4 10 1
11 5 11 1
12 9 12 1
@<TRIPOS>MOLECULE
FDBD00412
26 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.8380 0.1926 -0.7586 O.3 1 UNK -0.4054
2 O1 -1.2977 -0.1407 1.4857 O.2 1 UNK -0.2258
3 N 2.6255 -0.7226 -0.0516 N.ar 1 UNK -0.2034
4 N1 -3.0301 -0.1554 -0.0661 N.am 1 UNK -0.2732
5 C 0.5113 0.3106 -0.4095 C.ar 1 UNK 0.1964
6 C1 1.2901 -0.8185 -0.3927 C.ar 1 UNK 0.2137
7 C2 3.1481 0.5161 0.2662 C.ar 1 UNK 0.1712
8 C3 1.0098 1.5493 -0.0974 C.ar 1 UNK -0.0077
9 C4 2.3527 1.6571 0.2472 C.ar 1 UNK 0.0056
10 C5 3.4689 -1.9074 -0.0288 C.3 1 UNK 0.1405
11 C6 -1.6908 -0.0436 0.3237 C.2 1 UNK 0.4079
12 C7 -4.0636 -0.4025 0.9290 C.3 1 UNK 0.0060
13 C8 -3.4863 -0.0349 -1.4471 C.3 1 UNK 0.0060
14 H 0.8807 -1.7347 -0.6336 H 1 UNK 0.1416
15 H1 4.1447 0.5962 0.5218 H 1 UNK 0.1376
16 H2 0.4019 2.3830 -0.1178 H 1 UNK 0.0658
17 H3 2.7560 2.5763 0.4869 H 1 UNK 0.0678
18 H4 2.8884 -2.7638 -0.3018 H 1 UNK 0.0993
19 H5 3.8651 -2.0442 0.9557 H 1 UNK 0.0993
20 H6 4.2736 -1.7858 -0.7234 H 1 UNK 0.0993
21 H7 -3.6160 -0.4721 1.8984 H 1 UNK 0.0429
22 H8 -4.5659 -1.3194 0.7014 H 1 UNK 0.0429
23 H9 -4.7685 0.4024 0.9186 H 1 UNK 0.0429
24 H10 -2.6467 0.1444 -2.0857 H 1 UNK 0.0429
25 H11 -4.1746 0.7806 -1.5255 H 1 UNK 0.0429
26 H12 -3.9720 -0.9413 -1.7426 H 1 UNK 0.0429
@<TRIPOS>BOND
1 1 5 1
2 1 11 1
3 2 11 2
4 3 6 ar
5 3 7 ar
6 3 10 1
7 4 11 am
8 4 12 1
9 4 13 1
10 5 6 ar
11 5 8 ar
12 7 9 ar
13 8 9 ar
14 6 14 1
15 7 15 1
16 8 16 1
17 9 17 1
18 10 18 1
19 10 19 1
20 10 20 1
21 12 21 1
22 12 22 1
23 12 23 1
24 13 24 1
25 13 25 1
26 13 26 1
@<TRIPOS>MOLECULE
FDBD00413
45 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 1.2937 -4.4320 1.0959 Cl 1 UNK -0.0835
2 N -1.4142 0.7674 0.1892 N.ar 1 UNK -0.1195
3 N1 -4.4188 -0.5750 -0.6161 N.4 1 UNK 0.2397
4 N2 1.3018 1.8747 1.0349 N.2 1 UNK -0.2699
5 N3 -2.9222 2.2778 -0.3549 N.ar 1 UNK -0.2160
6 N4 -1.9680 2.8873 0.4228 N.ar 1 UNK -0.1058
7 C -0.7182 -0.4535 0.3304 C.ar 1 UNK 0.2258
8 C1 -2.5950 1.0104 -0.4633 C.ar 1 UNK 0.3275
9 C2 -1.0857 1.9731 0.7668 C.ar 1 UNK 0.3255
10 C3 0.6588 -0.4939 0.6254 C.ar 1 UNK 0.0736
11 C4 -3.3294 0.0656 -1.3306 C.3 1 UNK 0.0741
12 C5 0.0430 2.1253 1.7102 C.3 1 UNK 0.1463
13 C6 1.5622 0.7039 0.5602 C.2 1 UNK 0.0797
14 C7 -1.4386 -1.6527 0.2070 C.ar 1 UNK 0.0123
15 C8 1.2644 -1.7372 0.8794 C.ar 1 UNK -0.0279
16 C9 2.8739 0.5583 -0.1387 C.ar 1 UNK 0.0007
17 C10 -0.8134 -2.8784 0.4377 C.ar 1 UNK -0.0371
18 C11 0.5310 -2.9199 0.7894 C.ar 1 UNK 0.0420
19 C12 -5.1375 -1.5088 -1.4886 C.3 1 UNK -0.0427
20 C13 -5.3469 0.4232 -0.0759 C.3 1 UNK -0.0427
21 C14 2.9931 -0.3419 -1.1886 C.ar 1 UNK -0.0526
22 C15 3.9558 1.3258 0.2706 C.ar 1 UNK -0.0526
23 C16 4.2180 -0.4778 -1.8417 C.ar 1 UNK -0.0611
24 C17 5.1807 1.1900 -0.3826 C.ar 1 UNK -0.0611
25 C18 5.3118 0.2882 -1.4388 C.ar 1 UNK -0.0617
26 H -4.0160 -1.0993 0.1606 H 1 UNK 0.2034
27 H1 -3.7085 2.7121 -0.7578 H 1 UNK 0.1948
28 H2 -3.7288 0.6000 -2.1671 H 1 UNK 0.0945
29 H3 -2.6476 -0.6931 -1.6539 H 1 UNK 0.0945
30 H4 0.0444 3.1214 2.1009 H 1 UNK 0.0637
31 H5 -0.0713 1.4192 2.5059 H 1 UNK 0.0637
32 H6 -2.4362 -1.6271 -0.0559 H 1 UNK 0.0684
33 H7 2.2634 -1.7749 1.1355 H 1 UNK 0.0641
34 H8 -1.3496 -3.7555 0.3472 H 1 UNK 0.0634
35 H9 -5.5661 -0.9722 -2.3091 H 1 UNK 0.0778
36 H10 -5.9145 -1.9904 -0.9325 H 1 UNK 0.0778
37 H11 -4.4563 -2.2452 -1.8609 H 1 UNK 0.0778
38 H12 -5.7779 0.9817 -0.8804 H 1 UNK 0.0778
39 H13 -4.8175 1.0867 0.5755 H 1 UNK 0.0778
40 H14 -6.1226 -0.0704 0.4714 H 1 UNK 0.0778
41 H15 2.1813 -0.9065 -1.4838 H 1 UNK 0.0624
42 H16 3.8546 1.9919 1.0523 H 1 UNK 0.0624
43 H17 4.3150 -1.1451 -2.6230 H 1 UNK 0.0618
44 H18 5.9900 1.7567 -0.0845 H 1 UNK 0.0618
45 H19 6.2181 0.1878 -1.9221 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 18 1
2 2 7 1
3 2 8 ar
4 2 9 ar
5 3 11 1
6 3 19 1
7 3 20 1
8 4 12 1
9 4 13 2
10 5 6 ar
11 5 8 ar
12 6 9 ar
13 7 10 ar
14 7 14 ar
15 8 11 1
16 9 12 1
17 10 13 1
18 10 15 ar
19 13 16 1
20 14 17 ar
21 15 18 ar
22 16 21 ar
23 16 22 ar
24 17 18 ar
25 21 23 ar
26 22 24 ar
27 23 25 ar
28 24 25 ar
29 3 26 1
30 5 27 1
31 11 28 1
32 11 29 1
33 12 30 1
34 12 31 1
35 14 32 1
36 15 33 1
37 17 34 1
38 19 35 1
39 19 36 1
40 19 37 1
41 20 38 1
42 20 39 1
43 20 40 1
44 21 41 1
45 22 42 1
46 23 43 1
47 24 44 1
48 25 45 1
@<TRIPOS>MOLECULE
FDBD00414
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 1.2304 -0.0726 -1.3080 F 1 UNK -0.2377
2 O 0.1330 -2.1285 1.4277 O.3 1 UNK -0.3886
3 O1 -5.4079 0.1280 0.2785 O.2 1 UNK -0.2946
4 O2 -5.6909 -2.3523 -0.8915 O.3 1 UNK -0.3875
5 O3 6.0994 -0.1120 -1.5997 O.2 1 UNK -0.2879
6 C -1.9270 -0.1314 0.2176 C.3 1 UNK -0.0166
7 C1 -1.0090 1.0832 -0.0223 C.3 1 UNK -0.0288
8 C2 0.3689 0.9395 0.6385 C.3 1 UNK 0.0002
9 C3 1.0865 -0.3237 0.0478 C.3 1 UNK 0.1526
10 C4 -3.1834 0.3604 -0.5413 C.3 1 UNK 0.0281
11 C5 -1.8912 2.2766 0.3389 C.3 1 UNK -0.0461
12 C6 -1.2498 -1.3619 -0.4107 C.3 1 UNK -0.0175
13 C7 -3.3015 1.8570 -0.1452 C.3 1 UNK -0.0335
14 C8 0.1857 -1.5948 0.1135 C.3 1 UNK 0.0909
15 C9 2.5553 -0.4849 0.6066 C.3 1 UNK 0.0443
16 C10 1.2061 2.2118 0.4148 C.3 1 UNK -0.0432
17 C11 -2.2554 -0.3858 1.7118 C.3 1 UNK -0.0586
18 C12 2.6261 2.0698 0.9494 C.3 1 UNK -0.0301
19 C13 3.2844 0.8433 0.3709 C.2 1 UNK -0.0532
20 C14 -4.4261 -0.4155 -0.2254 C.2 1 UNK 0.1623
21 C15 -3.7844 2.7110 -1.3137 C.3 1 UNK -0.0617
22 C16 2.6239 -0.8045 2.1177 C.3 1 UNK -0.0493
23 C17 3.2626 -1.6327 -0.1000 C.2 1 UNK -0.0674
24 C18 4.4176 0.9567 -0.3396 C.2 1 UNK -0.0148
25 C19 -4.3980 -1.8916 -0.5601 C.3 1 UNK 0.1025
26 C20 4.3898 -1.5259 -0.8101 C.2 1 UNK -0.0180
27 C21 5.0548 -0.2194 -0.9662 C.2 1 UNK 0.1787
28 H 1.0348 -2.2736 1.7541 H 1 UNK 0.2099
29 H1 -5.6528 -3.2983 -1.1025 H 1 UNK 0.2100
30 H2 -0.6715 1.2061 -1.0302 H 1 UNK 0.0310
31 H3 0.2539 0.8124 1.6947 H 1 UNK 0.0336
32 H4 -3.0800 0.2185 -1.5968 H 1 UNK 0.0386
33 H5 -1.5622 3.1602 -0.1670 H 1 UNK 0.0271
34 H6 -1.8652 2.5080 1.3833 H 1 UNK 0.0271
35 H7 -1.2074 -1.2236 -1.4709 H 1 UNK 0.0297
36 H8 -1.8314 -2.2191 -0.1427 H 1 UNK 0.0297
37 H9 -4.0300 2.0019 0.6250 H 1 UNK 0.0305
38 H10 0.6513 -2.3026 -0.5401 H 1 UNK 0.0625
39 H11 0.7302 3.0294 0.9147 H 1 UNK 0.0272
40 H12 1.2683 2.3821 -0.6397 H 1 UNK 0.0272
41 H13 -2.7247 0.4817 2.1266 H 1 UNK 0.0235
42 H14 -1.3513 -0.5918 2.2456 H 1 UNK 0.0235
43 H15 -2.9168 -1.2229 1.7941 H 1 UNK 0.0235
44 H16 2.5946 1.9836 2.0155 H 1 UNK 0.0310
45 H17 3.1915 2.9333 0.6673 H 1 UNK 0.0310
46 H18 -3.1001 2.6171 -2.1309 H 1 UNK 0.0233
47 H19 -3.8375 3.7353 -1.0089 H 1 UNK 0.0233
48 H20 -4.7543 2.3795 -1.6208 H 1 UNK 0.0233
49 H21 2.1389 -0.0263 2.6692 H 1 UNK 0.0242
50 H22 3.6475 -0.8725 2.4218 H 1 UNK 0.0242
51 H23 2.1327 -1.7359 2.3079 H 1 UNK 0.0242
52 H24 2.8370 -2.5698 -0.0246 H 1 UNK 0.0583
53 H25 4.8531 1.8857 -0.4505 H 1 UNK 0.0656
54 H26 -3.7443 -2.0508 -1.3921 H 1 UNK 0.0636
55 H27 -4.0486 -2.4319 0.2949 H 1 UNK 0.0636
56 H28 4.7978 -2.3643 -1.2525 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 9 1
2 2 14 1
3 3 20 2
4 4 25 1
5 5 27 2
6 6 7 1
7 6 10 1
8 6 12 1
9 6 17 1
10 7 8 1
11 7 11 1
12 8 9 1
13 8 16 1
14 9 14 1
15 9 15 1
16 10 13 1
17 10 20 1
18 11 13 1
19 12 14 1
20 13 21 1
21 15 19 1
22 15 22 1
23 15 23 1
24 16 18 1
25 18 19 1
26 19 24 2
27 20 25 1
28 23 26 2
29 24 27 1
30 26 27 1
31 2 28 1
32 4 29 1
33 7 30 1
34 8 31 1
35 10 32 1
36 11 33 1
37 11 34 1
38 12 35 1
39 12 36 1
40 13 37 1
41 14 38 1
42 16 39 1
43 16 40 1
44 17 41 1
45 17 42 1
46 17 43 1
47 18 44 1
48 18 45 1
49 21 46 1
50 21 47 1
51 21 48 1
52 22 49 1
53 22 50 1
54 22 51 1
55 23 52 1
56 24 53 1
57 25 54 1
58 25 55 1
59 26 56 1
@<TRIPOS>MOLECULE
FDBD00415
27 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 6.1587 -0.5503 0.0634 O.co2 1 UNK -0.5498
2 O1 -6.1728 -0.5526 0.0948 O.co2 1 UNK -0.5498
3 O2 5.0195 1.4228 0.0409 O.co2 1 UNK -0.5498
4 O3 -5.0304 1.4103 -0.0033 O.co2 1 UNK -0.5498
5 C 0.0161 0.1683 -0.1176 C.3 1 UNK -0.0530
6 C1 1.2833 -0.6889 -0.0800 C.3 1 UNK -0.0527
7 C2 -1.2757 -0.6533 -0.0889 C.3 1 UNK -0.0527
8 C3 2.5399 0.1822 -0.0364 C.3 1 UNK -0.0480
9 C4 -2.5415 0.2044 -0.0512 C.3 1 UNK -0.0480
10 C5 3.8021 -0.6682 0.0399 C.3 1 UNK -0.0132
11 C6 -3.7923 -0.6622 0.0500 C.3 1 UNK -0.0132
12 C7 5.0300 0.2003 0.0407 C.2 1 UNK 0.0417
13 C8 -5.0370 0.1872 0.0478 C.2 1 UNK 0.0417
14 H 0.0274 0.7510 -1.0149 H 1 UNK 0.0265
15 H1 0.0216 0.7785 0.7614 H 1 UNK 0.0265
16 H2 1.3149 -1.3034 -0.9553 H 1 UNK 0.0265
17 H3 1.2583 -1.2916 0.8037 H 1 UNK 0.0265
18 H4 -1.2621 -1.2760 0.7811 H 1 UNK 0.0265
19 H5 -1.3075 -1.2229 -0.9941 H 1 UNK 0.0265
20 H6 2.4945 0.8163 0.8243 H 1 UNK 0.0269
21 H7 2.5786 0.7635 -0.9339 H 1 UNK 0.0269
22 H8 -2.5936 0.7892 -0.9457 H 1 UNK 0.0269
23 H9 -2.4968 0.8366 0.8109 H 1 UNK 0.0269
24 H10 3.8358 -1.3231 -0.8056 H 1 UNK 0.0325
25 H11 3.7808 -1.2341 0.9477 H 1 UNK 0.0325
26 H12 -3.7549 -1.2265 0.9584 H 1 UNK 0.0325
27 H13 -3.8238 -1.3168 -0.7958 H 1 UNK 0.0325
@<TRIPOS>BOND
1 1 12 ar
2 2 13 ar
3 3 12 ar
4 4 13 ar
5 5 6 1
6 5 7 1
7 6 8 1
8 7 9 1
9 8 10 1
10 9 11 1
11 10 12 1
12 11 13 1
13 5 14 1
14 5 15 1
15 6 16 1
16 6 17 1
17 7 18 1
18 7 19 1
19 8 20 1
20 8 21 1
21 9 22 1
22 9 23 1
23 10 24 1
24 10 25 1
25 11 26 1
26 11 27 1
@<TRIPOS>MOLECULE
FDBD00416
95 99 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -6.2835 0.0835 0.9270 S.O2 1 UNK 0.0483
2 O 5.5765 -2.7104 0.3844 O.3 1 UNK -0.4471
3 O1 3.9156 -1.7040 -0.8236 O.2 1 UNK -0.2265
4 O2 -1.3056 3.7996 -1.5094 O.3 1 UNK -0.3795
5 O3 -3.3807 -0.8624 1.4940 O.2 1 UNK -0.2739
6 O4 -6.2454 0.1425 2.3755 O.2 1 UNK -0.1548
7 O5 -7.3507 0.7334 0.1908 O.2 1 UNK -0.1548
8 N 2.8071 4.4508 0.5573 N.4 1 UNK 0.2356
9 N1 5.1292 -0.5454 0.8149 N.am 1 UNK -0.2783
10 N2 -4.7720 0.5972 0.3015 N.am 1 UNK -0.1894
11 C 5.3425 -3.9208 -0.3246 C.3 1 UNK 0.1047
12 C1 6.2846 -4.0288 -1.5142 C.3 1 UNK -0.0156
13 C2 5.7493 -5.1018 0.5432 C.3 1 UNK -0.0156
14 C3 7.6152 -4.4570 -0.9005 C.3 1 UNK -0.0496
15 C4 7.2694 -5.1730 0.4054 C.3 1 UNK -0.0496
16 C5 4.7834 -1.6486 0.0392 C.2 1 UNK 0.4007
17 C6 2.9941 2.3297 -0.1083 C.3 1 UNK 0.0114
18 C7 1.9625 2.9625 -0.8565 C.3 1 UNK 0.0075
19 C8 3.5076 3.2851 0.7713 C.3 1 UNK -0.0177
20 C9 4.5811 0.7383 0.7959 C.3 1 UNK 0.0269
21 C10 1.1327 2.3418 -1.9090 C.3 1 UNK -0.0397
22 C11 3.5421 1.0316 -0.0947 C.3 1 UNK -0.0260
23 C12 1.8709 4.2656 -0.4245 C.3 1 UNK -0.0285
24 C13 4.5459 3.0064 1.6672 C.3 1 UNK -0.0077
25 C14 5.0738 1.7120 1.6625 C.3 1 UNK -0.0293
26 C15 -0.0884 1.7533 -1.2324 C.3 1 UNK -0.0142
27 C16 3.0170 5.6990 1.2587 C.3 1 UNK -0.0428
28 C17 -1.2470 2.5122 -1.0670 C.3 1 UNK 0.0618
29 C18 -0.0460 0.4366 -0.7743 C.3 1 UNK -0.0472
30 C19 -2.3631 1.9541 -0.4437 C.3 1 UNK -0.0152
31 C20 -2.3206 0.6375 0.0147 C.3 1 UNK 0.0394
32 C21 -1.1620 -0.1214 -0.1506 C.3 1 UNK -0.0415
33 C22 -3.4832 0.0561 0.6670 C.2 1 UNK 0.2349
34 C23 -6.2920 -1.6165 0.4444 C.3 1 UNK 0.0984
35 C24 -6.3199 -1.9857 -0.9005 C.3 1 UNK -0.0199
36 C25 -2.5288 4.5020 -1.2992 C.3 1 UNK 0.0368
37 C26 -6.2684 -2.5969 1.4364 C.3 1 UNK -0.0287
38 C27 -6.3244 -3.3351 -1.2534 C.3 1 UNK -0.0487
39 C28 -6.3450 -0.9611 -1.9871 C.3 1 UNK -0.0606
40 C29 -6.2728 -3.9463 1.0835 C.3 1 UNK -0.0512
41 C30 -6.3010 -4.3155 -0.2614 C.3 1 UNK -0.0527
42 H 3.0171 5.2899 1.0978 H 1 UNK 0.2033
43 H1 5.8565 -0.6897 1.4625 H 1 UNK 0.1523
44 H2 -4.7833 1.3230 -0.3636 H 1 UNK 0.1761
45 H3 4.3103 -3.9244 -0.6065 H 1 UNK 0.0734
46 H4 6.3811 -3.0849 -2.0088 H 1 UNK 0.0301
47 H5 5.9337 -4.7180 -2.2537 H 1 UNK 0.0301
48 H6 5.2950 -6.0042 0.1908 H 1 UNK 0.0301
49 H7 5.4382 -4.9852 1.5603 H 1 UNK 0.0301
50 H8 8.2261 -3.6008 -0.7040 H 1 UNK 0.0266
51 H9 8.1636 -5.0944 -1.5622 H 1 UNK 0.0266
52 H10 7.5905 -6.1929 0.3651 H 1 UNK 0.0266
53 H11 7.7577 -4.7163 1.2408 H 1 UNK 0.0266
54 H12 2.8526 1.3993 -0.6175 H 1 UNK 0.0361
55 H13 1.3868 2.4735 -1.6144 H 1 UNK 0.0357
56 H14 4.2231 3.4796 1.5428 H 1 UNK 0.0854
57 H15 4.2386 1.7491 0.8724 H 1 UNK 0.0499
58 H16 1.6851 1.5700 -2.4030 H 1 UNK 0.0273
59 H17 0.8467 3.0667 -2.6422 H 1 UNK 0.0273
60 H18 3.9110 0.8377 -1.0802 H 1 UNK 0.0288
61 H19 2.7343 0.4180 0.2458 H 1 UNK 0.0288
62 H20 2.0615 4.9328 -1.2390 H 1 UNK 0.0817
63 H21 0.8900 4.4645 -0.0462 H 1 UNK 0.0817
64 H22 4.1782 3.1987 2.6535 H 1 UNK 0.0320
65 H23 5.3544 3.6311 1.3495 H 1 UNK 0.0320
66 H24 6.1174 1.8101 1.4478 H 1 UNK 0.0285
67 H25 4.7874 1.3380 2.6232 H 1 UNK 0.0285
68 H26 -0.5688 2.7088 -1.2672 H 1 UNK 0.0326
69 H27 2.3451 6.4395 0.8778 H 1 UNK 0.0778
70 H28 4.0259 6.0244 1.1135 H 1 UNK 0.0778
71 H29 2.8352 5.5560 2.3034 H 1 UNK 0.0778
72 H30 -0.2197 2.4576 -1.3612 H 1 UNK 0.0599
73 H31 0.7604 0.3793 -0.0734 H 1 UNK 0.0269
74 H32 0.0434 -0.1342 -1.6749 H 1 UNK 0.0269
75 H33 -3.1692 2.0111 -1.1450 H 1 UNK 0.0297
76 H34 -2.4530 2.5251 0.4567 H 1 UNK 0.0297
77 H35 -2.8472 0.5542 -0.9130 H 1 UNK 0.0395
78 H36 -0.8499 -0.4256 0.8266 H 1 UNK 0.0273
79 H37 -1.4658 -0.8893 -0.8310 H 1 UNK 0.0273
80 H38 -6.3803 -1.3337 -0.5838 H 1 UNK 0.0557
81 H39 -6.3186 -1.2178 -0.1554 H 1 UNK 0.0317
82 H40 -2.4420 5.4942 -1.6902 H 1 UNK 0.0524
83 H41 -2.7376 4.5487 -0.2508 H 1 UNK 0.0524
84 H42 -3.3245 3.9900 -1.7989 H 1 UNK 0.0524
85 H43 -7.1294 -2.4355 2.0508 H 1 UNK 0.0284
86 H44 -5.3085 -2.4645 1.8903 H 1 UNK 0.0284
87 H45 -5.4633 -3.4966 -1.8677 H 1 UNK 0.0268
88 H46 -7.2842 -3.4674 -1.7074 H 1 UNK 0.0268
89 H47 -6.3520 -1.4504 -2.9386 H 1 UNK 0.0233
90 H48 -5.4770 -0.3400 -1.9118 H 1 UNK 0.0233
91 H49 -7.2240 -0.3589 -1.8892 H 1 UNK 0.0233
92 H50 -7.1357 -4.3826 1.5417 H 1 UNK 0.0266
93 H51 -5.3144 -4.2897 1.4127 H 1 UNK 0.0266
94 H52 -5.4297 -4.9114 -0.4365 H 1 UNK 0.0265
95 H53 -7.2527 -4.7934 -0.3654 H 1 UNK 0.0265
@<TRIPOS>BOND
1 1 6 2
2 1 7 2
3 1 10 1
4 1 34 1
5 2 11 1
6 2 16 1
7 3 16 2
8 4 28 1
9 4 36 1
10 5 33 2
11 8 19 1
12 8 23 1
13 8 27 1
14 9 16 am
15 9 20 1
16 10 33 am
17 11 12 1
18 11 13 1
19 12 14 1
20 13 15 1
21 14 15 1
22 17 18 1
23 17 19 1
24 17 22 1
25 18 21 1
26 18 23 1
27 19 24 1
28 20 22 1
29 20 25 1
30 21 26 1
31 24 25 1
32 26 28 1
33 26 29 1
34 28 30 1
35 29 32 1
36 30 31 1
37 31 32 1
38 31 33 1
39 34 35 1
40 34 37 1
41 35 38 1
42 35 39 1
43 37 40 1
44 38 41 1
45 40 41 1
46 8 42 1
47 9 43 1
48 10 44 1
49 11 45 1
50 12 46 1
51 12 47 1
52 13 48 1
53 13 49 1
54 14 50 1
55 14 51 1
56 15 52 1
57 15 53 1
58 17 54 1
59 18 55 1
60 19 56 1
61 20 57 1
62 21 58 1
63 21 59 1
64 22 60 1
65 22 61 1
66 23 62 1
67 23 63 1
68 24 64 1
69 24 65 1
70 25 66 1
71 25 67 1
72 26 68 1
73 27 69 1
74 27 70 1
75 27 71 1
76 28 72 1
77 29 73 1
78 29 74 1
79 30 75 1
80 30 76 1
81 31 77 1
82 32 78 1
83 32 79 1
84 34 80 1
85 35 81 1
86 36 82 1
87 36 83 1
88 36 84 1
89 37 85 1
90 37 86 1
91 38 87 1
92 38 88 1
93 39 89 1
94 39 90 1
95 39 91 1
96 40 92 1
97 40 93 1
98 41 94 1
99 41 95 1
@<TRIPOS>MOLECULE
FDBD00417
21 21 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.2642 -2.6325 0.1699 S.2 1 UNK 0.1031
2 O 2.1387 2.3532 0.2103 O.2 1 UNK -0.2144
3 N 0.1238 -1.0910 -0.2512 N.am 1 UNK -0.1198
4 N1 2.1293 0.0398 0.1792 N.am 1 UNK -0.0816
5 C -2.0130 0.0059 -0.6781 C.3 1 UNK 0.0321
6 C1 -0.5508 0.1021 -0.3741 C.2 1 UNK 0.1911
7 C2 -2.8517 -0.0498 0.5953 C.3 1 UNK -0.0464
8 C3 0.0860 1.2725 -0.2263 C.2 1 UNK 0.1189
9 C4 -4.3366 -0.1216 0.2748 C.3 1 UNK -0.0648
10 C5 1.4707 -1.1692 0.0264 C.2 1 UNK 0.4839
11 C6 1.5394 1.2907 0.0738 C.2 1 UNK 0.4179
12 H -0.3803 -1.9286 -0.3672 H 1 UNK 0.4506
13 H1 3.0929 0.0087 0.3785 H 1 UNK 0.4543
14 H2 -2.1908 -0.8811 -1.2495 H 1 UNK 0.0372
15 H3 -2.2977 0.8791 -1.2271 H 1 UNK 0.0372
16 H4 -2.6624 0.8285 1.1763 H 1 UNK 0.0268
17 H5 -2.5805 -0.9295 1.1407 H 1 UNK 0.0268
18 H6 -0.4334 2.1592 -0.3210 H 1 UNK 0.0783
19 H7 -4.6262 0.7516 -0.2716 H 1 UNK 0.0230
20 H8 -4.8959 -0.1743 1.1855 H 1 UNK 0.0230
21 H9 -4.5325 -0.9926 -0.3150 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 10 2
2 2 11 2
3 3 6 1
4 3 10 1
5 4 10 1
6 4 11 am
7 5 6 1
8 5 7 1
9 6 8 2
10 7 9 1
11 8 11 1
12 3 12 1
13 4 13 1
14 5 14 1
15 5 15 1
16 7 16 1
17 7 17 1
18 8 18 1
19 9 19 1
20 9 20 1
21 9 21 1
@<TRIPOS>MOLECULE
FDBD00418
10 9 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.9089 -0.0435 0.0031 O.3 1 UNK -0.2952
2 O1 -0.4241 1.3276 0.0004 O.2 1 UNK -0.2740
3 N 0.6744 -0.7068 -0.0029 N.am 1 UNK -0.1977
4 C -0.4342 0.0984 -0.0036 C.2 1 UNK 0.2323
5 C1 -1.7250 -0.6756 0.0031 C.3 1 UNK 0.0141
6 H 2.6266 -0.6961 0.0031 H 1 UNK 0.2414
7 H1 0.6079 -1.6890 -0.0064 H 1 UNK 0.1822
8 H2 -2.5497 0.0062 0.0022 H 1 UNK 0.0323
9 H3 -1.7693 -1.2878 0.8796 H 1 UNK 0.0323
10 H4 -1.7737 -1.2954 -0.8677 H 1 UNK 0.0323
@<TRIPOS>BOND
1 1 3 1
2 2 4 2
3 3 4 am
4 4 5 1
5 1 6 1
6 3 7 1
7 5 8 1
8 5 9 1
9 5 10 1
@<TRIPOS>MOLECULE
FDBD00419
36 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.2932 0.2837 -0.8724 O.3 1 UNK -0.3114
2 O1 -3.4543 -2.4994 -0.2109 O.3 1 UNK -0.3888
3 O2 -4.3104 2.1752 -0.4621 O.3 1 UNK -0.3924
4 O3 4.0335 1.3014 -0.9857 O.3 1 UNK -0.3836
5 N -0.0775 0.2544 -0.0255 N.4 1 UNK -0.1395
6 N1 1.1661 2.0341 0.4677 N.4 1 UNK -0.3031
7 N2 1.5805 -1.4133 -0.4019 N.pl3 1 UNK -0.2509
8 N3 4.0093 -1.4284 -0.0242 N.2 1 UNK -0.2733
9 C -1.2768 -0.5377 -0.2719 C.3 1 UNK 0.2714
10 C1 -1.8907 -1.1501 0.9788 C.3 1 UNK 0.0658
11 C2 -3.3355 -1.3077 0.5632 C.3 1 UNK 0.0923
12 C3 -3.5755 -0.0936 -0.3281 C.3 1 UNK 0.1144
13 C4 -4.1308 1.0977 0.4401 C.3 1 UNK 0.0731
14 C5 1.2214 -0.1582 -0.0785 C.3 1 UNK 0.3015
15 C6 1.9753 0.9504 0.2234 C.3 1 UNK 0.1397
16 C7 -0.0601 1.5817 0.3105 C.3 1 UNK 0.2493
17 C8 3.4551 1.0262 0.2881 C.3 1 UNK 0.1222
18 C9 4.0792 -0.2531 0.8554 C.3 1 UNK 0.0728
19 C10 2.8844 -1.8632 -0.4661 C.2 1 UNK 0.0842
20 H -3.3014 -3.2706 0.3572 H 1 UNK 0.2099
21 H1 -4.6643 2.9415 0.0158 H 1 UNK 0.2095
22 H2 3.6423 2.1106 -1.3504 H 1 UNK 0.2104
23 H3 1.4427 2.9480 0.7076 H 1 UNK 0.1709
24 H4 0.8637 -2.0562 -0.6072 H 1 UNK 0.1586
25 H5 -0.9556 -1.3327 -0.9120 H 1 UNK 0.1416
26 H6 -1.7957 -0.4963 1.8205 H 1 UNK 0.0383
27 H7 -1.4256 -2.0621 1.2899 H 1 UNK 0.0383
28 H8 -4.0221 -1.3697 1.3815 H 1 UNK 0.0623
29 H9 -4.2929 -0.3547 -1.0779 H 1 UNK 0.0647
30 H10 -5.0703 0.8362 0.8804 H 1 UNK 0.0584
31 H11 -3.4505 1.3809 1.2159 H 1 UNK 0.0584
32 H12 -0.9077 2.1589 0.4267 H 1 UNK 0.1600
33 H13 3.6714 1.8373 0.9516 H 1 UNK 0.0679
34 H14 5.1103 -0.0549 1.0613 H 1 UNK 0.0538
35 H15 3.5085 -0.5003 1.7261 H 1 UNK 0.0538
36 H16 2.9757 -2.7494 -0.9870 H 1 UNK 0.0997
@<TRIPOS>BOND
1 1 9 1
2 1 12 1
3 2 11 1
4 3 13 1
5 4 17 1
6 5 9 1
7 5 14 1
8 5 16 1
9 6 15 1
10 6 16 1
11 7 14 1
12 7 19 1
13 8 18 1
14 8 19 2
15 9 10 1
16 10 11 1
17 11 12 1
18 12 13 1
19 14 15 1
20 15 17 1
21 17 18 1
22 2 20 1
23 3 21 1
24 4 22 1
25 6 23 1
26 7 24 1
27 9 25 1
28 10 26 1
29 10 27 1
30 11 28 1
31 12 29 1
32 13 30 1
33 13 31 1
34 16 32 1
35 17 33 1
36 18 34 1
37 18 35 1
38 19 36 1
@<TRIPOS>MOLECULE
FDBD00420
25 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.9262 -0.6841 0.1847 O.2 1 UNK -0.4589
2 O1 -1.9069 -0.9016 0.1373 O.3 1 UNK -0.5156
3 O2 0.4864 -2.2724 0.3179 O.3 1 UNK -0.4849
4 O3 -4.1969 -0.8986 0.1036 O.2 1 UNK -0.1910
5 C 1.7101 1.2076 -0.0344 C.ar 1 UNK 0.0250
6 C1 1.6637 -0.1757 0.1122 C.ar 1 UNK 0.1854
7 C2 -0.7108 1.2100 -0.0701 C.ar 1 UNK 0.0756
8 C3 -0.6938 -0.1768 0.0777 C.ar 1 UNK 0.3201
9 C4 0.4872 -0.9183 0.1740 C.ar 1 UNK 0.2605
10 C5 0.4985 1.9204 -0.1282 C.ar 1 UNK -0.0349
11 C6 3.0889 1.5473 -0.0501 C.ar 1 UNK -0.0160
12 C7 -1.9943 1.8883 -0.1608 C.2 1 UNK -0.0335
13 C8 3.7813 0.3666 0.0859 C.ar 1 UNK 0.0933
14 C9 -3.1326 1.1929 -0.1035 C.2 1 UNK 0.0811
15 C10 -3.1441 -0.2725 0.0521 C.2 1 UNK 0.4813
16 C11 1.1371 -3.0330 -0.6985 C.3 1 UNK 0.0793
17 H -1.8760 -1.8328 0.2371 H 1 UNK 0.5656
18 H1 0.5000 2.9466 -0.2377 H 1 UNK 0.0633
19 H2 3.4916 2.4928 -0.1448 H 1 UNK 0.0655
20 H3 -2.0253 2.9140 -0.2702 H 1 UNK 0.0630
21 H4 4.8101 0.2896 0.1096 H 1 UNK 0.1030
22 H5 -4.0309 1.6965 -0.1701 H 1 UNK 0.0748
23 H6 1.0642 -4.0749 -0.4660 H 1 UNK 0.0660
24 H7 2.1678 -2.7504 -0.7507 H 1 UNK 0.0660
25 H8 0.6673 -2.8442 -1.6411 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 6 ar
2 1 13 ar
3 2 8 1
4 2 15 1
5 3 9 1
6 3 16 1
7 4 15 2
8 5 6 ar
9 5 10 ar
10 5 11 ar
11 6 9 ar
12 7 8 ar
13 7 10 ar
14 7 12 1
15 8 9 ar
16 11 13 ar
17 12 14 2
18 14 15 1
19 2 17 1
20 10 18 1
21 11 19 1
22 12 20 1
23 13 21 1
24 14 22 1
25 16 23 1
26 16 24 1
27 16 25 1
@<TRIPOS>MOLECULE
FDBD00421
35 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.7063 -1.7201 0.2766 S.O2 1 UNK 0.0753
2 O 1.3103 -1.7610 1.6713 O.2 1 UNK -0.1498
3 O1 2.1062 -2.9244 -0.4250 O.2 1 UNK -0.1498
4 O2 1.1364 2.5400 0.6207 O.2 1 UNK -0.2852
5 O3 -1.4385 2.0355 -0.4365 O.3 1 UNK -0.8163
6 N 0.5089 -0.8888 -0.6500 N.pl3 1 UNK -0.2021
7 N1 -2.0111 -0.1999 0.0338 N.pl3 1 UNK -0.3161
8 N2 -4.0865 -1.3224 0.3387 N.ar 1 UNK -0.2402
9 C 3.0287 -0.5675 0.1765 C.ar 1 UNK 0.1195
10 C1 2.6987 0.7922 0.1308 C.ar 1 UNK 0.0502
11 C2 0.2525 0.4512 -0.1835 C.2 1 UNK 0.0990
12 C3 1.2852 1.2378 0.1813 C.2 1 UNK 0.2105
13 C4 4.3443 -1.0253 0.1256 C.ar 1 UNK -0.0344
14 C5 0.5941 -1.0274 -2.1331 C.3 1 UNK 0.0237
15 C6 3.7575 1.7078 0.0476 C.ar 1 UNK -0.0490
16 C7 -1.1542 0.8621 -0.2122 C.2 1 UNK -0.0528
17 C8 5.3762 -0.0963 0.0390 C.ar 1 UNK -0.0599
18 C9 5.0847 1.2666 0.0010 C.ar 1 UNK -0.0610
19 C10 -3.4262 -0.1709 0.0824 C.ar 1 UNK 0.1217
20 C11 -4.0483 1.0475 -0.1378 C.ar 1 UNK -0.0216
21 C12 -5.4374 1.0865 -0.0918 C.ar 1 UNK -0.0571
22 C13 -5.4358 -1.2456 0.3755 C.ar 1 UNK 0.0297
23 C14 -6.1518 -0.0776 0.1692 C.ar 1 UNK -0.0435
24 H -1.5873 -1.0742 0.1929 H 1 UNK 0.1520
25 H1 4.5494 -2.0364 0.1517 H 1 UNK 0.0637
26 H2 0.7854 -2.0495 -2.3854 H 1 UNK 0.0446
27 H3 1.3886 -0.4138 -2.5036 H 1 UNK 0.0446
28 H4 -0.3306 -0.7183 -2.5739 H 1 UNK 0.0446
29 H5 3.5555 2.7195 0.0204 H 1 UNK 0.0625
30 H6 6.3568 -0.4158 0.0029 H 1 UNK 0.0618
31 H7 5.8520 1.9539 -0.0618 H 1 UNK 0.0618
32 H8 -3.4980 1.8991 -0.3299 H 1 UNK 0.0652
33 H9 -5.9362 1.9758 -0.2507 H 1 UNK 0.0619
34 H10 -5.9650 -2.1102 0.5692 H 1 UNK 0.0830
35 H11 -7.1831 -0.0717 0.2080 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 6 1
4 1 9 1
5 4 12 2
6 5 16 0
7 6 11 1
8 6 14 1
9 7 16 1
10 7 19 1
11 8 19 ar
12 8 22 ar
13 9 10 ar
14 9 13 ar
15 10 12 1
16 10 15 ar
17 11 12 0
18 11 16 2
19 13 17 ar
20 15 18 ar
21 17 18 ar
22 19 20 ar
23 20 21 ar
24 21 23 ar
25 22 23 ar
26 7 24 1
27 13 25 1
28 14 26 1
29 14 27 1
30 14 28 1
31 15 29 1
32 17 30 1
33 18 31 1
34 20 32 1
35 21 33 1
36 22 34 1
37 23 35 1
@<TRIPOS>MOLECULE
FDBD00422
23 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.0017 2.2965 -0.1127 Cl 1 UNK -0.0814
2 Cl1 -4.1511 1.7166 -0.0594 Cl 1 UNK -0.0820
3 N 1.2737 -0.0193 1.3300 N.ar 1 UNK -0.1424
4 N1 2.8011 -0.0380 -0.9795 N.ar 1 UNK -0.1967
5 N2 0.8518 -0.4162 -2.2701 N.pl3 1 UNK -0.3413
6 N3 2.6087 0.1627 1.4011 N.ar 1 UNK -0.1128
7 N4 4.7019 0.3371 0.3458 N.pl3 1 UNK -0.3262
8 C -0.7220 -0.3938 0.1420 C.ar 1 UNK 0.0252
9 C1 0.7176 -0.2067 0.1234 C.ar 1 UNK 0.1342
10 C2 -1.6123 0.6751 0.0405 C.ar 1 UNK 0.0686
11 C3 -1.2065 -1.6959 0.2661 C.ar 1 UNK -0.0509
12 C4 1.4719 -0.2158 -1.0158 C.ar 1 UNK 0.1478
13 C5 -2.9875 0.4419 0.0632 C.ar 1 UNK 0.0599
14 C6 -2.5814 -1.9291 0.2888 C.ar 1 UNK -0.0597
15 C7 -3.4719 -0.8603 0.1875 C.ar 1 UNK -0.0419
16 C8 3.3076 0.1451 0.2490 C.ar 1 UNK 0.2341
17 H 1.3940 -0.4230 -3.0918 H 1 UNK 0.1438
18 H1 -0.1223 -0.5490 -2.3220 H 1 UNK 0.1438
19 H2 5.2570 0.3328 -0.4673 H 1 UNK 0.1452
20 H3 5.1198 0.4754 1.2264 H 1 UNK 0.1452
21 H4 -0.5477 -2.4867 0.3411 H 1 UNK 0.0625
22 H5 -2.9399 -2.8925 0.3805 H 1 UNK 0.0618
23 H6 -4.4892 -1.0329 0.2045 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 10 1
2 2 13 1
3 3 6 ar
4 3 9 ar
5 4 12 ar
6 4 16 ar
7 5 12 1
8 6 16 ar
9 7 16 1
10 8 9 1
11 8 10 ar
12 8 11 ar
13 9 12 ar
14 10 13 ar
15 11 14 ar
16 13 15 ar
17 14 15 ar
18 5 17 1
19 5 18 1
20 7 19 1
21 7 20 1
22 11 21 1
23 14 22 1
24 15 23 1
@<TRIPOS>MOLECULE
FDBD00423
11 10 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 0.0000 1.4092 1.0818 F 1 UNK -0.1861
2 F1 0.0001 1.4014 -1.0965 F 1 UNK -0.1861
3 F2 1.3335 -1.0243 -1.0873 F 1 UNK -0.1647
4 F3 1.3173 -1.0144 1.0936 F 1 UNK -0.1647
5 F4 2.3606 0.5613 0.0048 F 1 UNK -0.1647
6 F5 -1.3195 -1.0111 1.0959 F 1 UNK -0.1647
7 F6 -2.3607 0.5612 0.0001 F 1 UNK -0.1647
8 F7 -1.3312 -1.0277 -1.0850 F 1 UNK -0.1647
9 C 0.0000 0.5953 -0.0045 C.3 1 UNK 0.4340
10 C1 1.2637 -0.2255 -0.0015 C.3 1 UNK 0.4633
11 C2 -1.2637 -0.2255 -0.0015 C.3 1 UNK 0.4633
@<TRIPOS>BOND
1 1 9 1
2 2 9 1
3 3 10 1
4 4 10 1
5 5 10 1
6 6 11 1
7 7 11 1
8 8 11 1
9 9 10 1
10 9 11 1
@<TRIPOS>MOLECULE
FDBD00424
55 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -4.1323 -5.0114 0.6383 Cl 1 UNK -0.0835
2 O 5.9852 -0.0398 0.3096 O.3 1 UNK -0.3723
3 O1 8.7307 0.3909 -0.0161 O.3 1 UNK -0.3927
4 N -0.4131 0.5092 -0.0999 N.4 1 UNK 0.2514
5 N1 2.4541 0.7718 -0.3627 N.4 1 UNK 0.2443
6 C 0.4281 -0.6404 -0.4547 C.3 1 UNK 0.0104
7 C1 0.1977 1.7567 -0.5752 C.3 1 UNK 0.0104
8 C2 1.8431 -0.4763 0.1106 C.3 1 UNK 0.0096
9 C3 1.6122 1.9214 -0.0088 C.3 1 UNK 0.0096
10 C4 -1.7616 0.3524 -0.6411 C.3 1 UNK 0.0313
11 C5 3.8019 0.9287 0.1805 C.3 1 UNK -0.0075
12 C6 -2.3618 -1.0075 -0.3164 C.ar 1 UNK 0.0049
13 C7 -2.6857 1.4909 -0.2349 C.ar 1 UNK 0.0048
14 C8 4.6833 -0.2421 -0.2243 C.3 1 UNK 0.0876
15 C9 -2.1635 -2.0519 -1.1965 C.ar 1 UNK -0.0515
16 C10 -3.0873 -1.1560 0.8482 C.ar 1 UNK -0.0515
17 C11 -3.7111 1.8535 -1.0846 C.ar 1 UNK -0.0529
18 C12 -2.4713 2.1267 0.9710 C.ar 1 UNK -0.0529
19 C13 -2.7146 -3.2984 -0.8993 C.ar 1 UNK -0.0429
20 C14 -3.6384 -2.4025 1.1455 C.ar 1 UNK -0.0429
21 C15 -4.5585 2.8971 -0.7123 C.ar 1 UNK -0.0613
22 C16 -3.3188 3.1703 1.3433 C.ar 1 UNK -0.0613
23 C17 -3.4520 -3.4738 0.2718 C.ar 1 UNK 0.0410
24 C18 -4.3624 3.5554 0.5016 C.ar 1 UNK -0.0617
25 C19 6.8612 -1.1044 -0.0346 C.3 1 UNK 0.0710
26 C20 8.2352 -0.8204 0.5411 C.3 1 UNK 0.0676
27 H 9.6099 0.5785 0.3482 H 1 UNK 0.2095
28 H1 -0.4852 0.5533 0.9166 H 1 UNK 0.2048
29 H2 2.5275 0.7282 -1.3791 H 1 UNK 0.2038
30 H3 0.4833 -0.7187 -1.5204 H 1 UNK 0.0868
31 H4 -0.0068 -1.5246 -0.0376 H 1 UNK 0.0868
32 H5 -0.4042 2.5837 -0.2612 H 1 UNK 0.0868
33 H6 0.2579 1.7236 -1.6430 H 1 UNK 0.0868
34 H7 1.7937 -0.4590 1.1793 H 1 UNK 0.0868
35 H8 2.4420 -1.2981 -0.2223 H 1 UNK 0.0868
36 H9 2.0488 2.8122 -0.4097 H 1 UNK 0.0868
37 H10 1.5489 1.9841 1.0575 H 1 UNK 0.0868
38 H11 -1.6626 0.4003 -1.7054 H 1 UNK 0.0958
39 H12 3.7473 0.9748 1.2481 H 1 UNK 0.0837
40 H13 4.2270 1.8303 -0.2084 H 1 UNK 0.0837
41 H14 4.2732 -1.1517 0.1621 H 1 UNK 0.0613
42 H15 4.7335 -0.3083 -1.2911 H 1 UNK 0.0613
43 H16 -1.6164 -1.9129 -2.0604 H 1 UNK 0.0623
44 H17 -3.2199 -0.3578 1.4887 H 1 UNK 0.0623
45 H18 -3.8486 1.3606 -1.9808 H 1 UNK 0.0622
46 H19 -1.6967 1.8349 1.5873 H 1 UNK 0.0622
47 H20 -2.5768 -4.0909 -1.5458 H 1 UNK 0.0632
48 H21 -4.1840 -2.5321 2.0118 H 1 UNK 0.0632
49 H22 -5.3305 3.1821 -1.3350 H 1 UNK 0.0618
50 H23 -3.1737 3.6575 2.2414 H 1 UNK 0.0618
51 H24 -4.9894 4.3274 0.7771 H 1 UNK 0.0618
52 H25 6.9280 -1.1837 -1.0996 H 1 UNK 0.0583
53 H26 6.4859 -2.0239 0.3636 H 1 UNK 0.0583
54 H27 8.1654 -0.7237 1.6044 H 1 UNK 0.0580
55 H28 8.8994 -1.6251 0.3039 H 1 UNK 0.0580
@<TRIPOS>BOND
1 1 23 1
2 2 14 1
3 2 25 1
4 3 26 1
5 4 6 1
6 4 7 1
7 4 10 1
8 5 8 1
9 5 9 1
10 5 11 1
11 6 8 1
12 7 9 1
13 10 12 1
14 10 13 1
15 11 14 1
16 12 15 ar
17 12 16 ar
18 13 17 ar
19 13 18 ar
20 15 19 ar
21 16 20 ar
22 17 21 ar
23 18 22 ar
24 19 23 ar
25 20 23 ar
26 21 24 ar
27 22 24 ar
28 25 26 1
29 3 27 1
30 4 28 1
31 5 29 1
32 6 30 1
33 6 31 1
34 7 32 1
35 7 33 1
36 8 34 1
37 8 35 1
38 9 36 1
39 9 37 1
40 10 38 1
41 11 39 1
42 11 40 1
43 14 41 1
44 14 42 1
45 15 43 1
46 16 44 1
47 17 45 1
48 18 46 1
49 19 47 1
50 20 48 1
51 21 49 1
52 22 50 1
53 24 51 1
54 25 52 1
55 25 53 1
56 26 54 1
57 26 55 1
@<TRIPOS>MOLECULE
FDBD00425
42 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.1679 1.1445 0.1971 O.2 1 UNK -0.4826
2 O1 1.8967 -1.1725 1.5869 O.3 1 UNK -0.3854
3 O2 3.4725 -0.3744 -1.6189 O.3 1 UNK -0.3868
4 O3 5.7983 -0.8665 -0.2269 O.3 1 UNK -0.3924
5 O4 -2.1483 -2.7314 1.2905 O.2 1 UNK -0.2761
6 O5 1.7859 3.5853 0.5484 O.co2 1 UNK -0.5416
7 O6 -0.3301 4.3746 0.1887 O.co2 1 UNK -0.5416
8 N -0.7741 -1.9947 -0.4381 N.am 1 UNK -0.3053
9 N1 -2.7899 0.0973 0.3904 N.pl3 1 UNK -0.1040
10 N2 -5.1003 0.1829 0.4722 N.pl3 1 UNK -0.2892
11 N3 -4.1117 0.8273 -1.4778 N.pl3 1 UNK -0.2892
12 C 0.9015 -0.1670 -0.3347 C.3 1 UNK 0.1502
13 C1 -0.4931 -0.6742 0.0812 C.3 1 UNK 0.1030
14 C2 2.0307 -1.0625 0.1726 C.3 1 UNK 0.1217
15 C3 -1.5692 0.3167 -0.3968 C.3 1 UNK 0.1586
16 C4 3.4215 -0.5319 -0.1963 C.3 1 UNK 0.1075
17 C5 -1.1264 1.7369 -0.2285 C.2 1 UNK 0.0013
18 C6 0.1439 2.0488 0.0631 C.2 1 UNK 0.1429
19 C7 4.5718 -1.4563 0.1961 C.3 1 UNK 0.0727
20 C8 -1.5807 -2.9105 0.2162 C.2 1 UNK 0.2104
21 C9 0.4718 3.4607 0.2661 C.2 1 UNK 0.1061
22 C10 -3.9125 0.3621 -0.1970 C.cat 1 UNK 0.3771
23 C11 -1.7261 -4.1953 -0.5545 C.3 1 UNK 0.0122
24 H 1.0129 -1.5089 1.8027 H 1 UNK 0.2101
25 H1 2.7529 0.2095 -1.9056 H 1 UNK 0.2100
26 H2 6.5369 -1.4459 0.0175 H 1 UNK 0.2095
27 H3 -0.3724 -2.2549 -1.2984 H 1 UNK 0.1492
28 H4 -5.0978 -0.1470 1.3998 H 1 UNK 0.2546
29 H5 -5.9532 0.3845 0.0237 H 1 UNK 0.2546
30 H6 -3.3402 0.9980 -2.0651 H 1 UNK 0.2546
31 H7 -5.0256 0.9892 -1.8061 H 1 UNK 0.2546
32 H8 0.8804 -0.1620 -1.4045 H 1 UNK 0.0780
33 H9 -0.5061 -0.7425 1.1489 H 1 UNK 0.0575
34 H10 1.9481 -2.0200 -0.2978 H 1 UNK 0.0658
35 H11 -1.7474 0.1479 -1.4383 H 1 UNK 0.0796
36 H12 3.5498 0.3833 0.3430 H 1 UNK 0.0643
37 H13 -1.8173 2.4954 -0.3399 H 1 UNK 0.0645
38 H14 4.5826 -1.5865 1.2581 H 1 UNK 0.0584
39 H15 4.4470 -2.4110 -0.2706 H 1 UNK 0.0584
40 H16 -2.3556 -4.8682 -0.0106 H 1 UNK 0.0322
41 H17 -0.7626 -4.6401 -0.6913 H 1 UNK 0.0322
42 H18 -2.1634 -3.9909 -1.5094 H 1 UNK 0.0322
@<TRIPOS>BOND
1 1 12 1
2 1 18 1
3 2 14 1
4 3 16 1
5 4 19 1
6 5 20 2
7 6 21 ar
8 7 21 ar
9 8 13 1
10 8 20 am
11 9 15 1
12 9 22 2
13 10 22 1
14 11 22 1
15 12 13 1
16 12 14 1
17 13 15 1
18 14 16 1
19 15 17 1
20 16 19 1
21 17 18 2
22 18 21 1
23 20 23 1
24 2 24 1
25 3 25 1
26 4 26 1
27 8 27 1
28 10 28 1
29 10 29 1
30 11 30 1
31 11 31 1
32 12 32 1
33 13 33 1
34 14 34 1
35 15 35 1
36 16 36 1
37 17 37 1
38 19 38 1
39 19 39 1
40 23 40 1
41 23 41 1
42 23 42 1
@<TRIPOS>MOLECULE
FDBD00426
68 71 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.7647 2.2115 2.8010 S.O2 1 UNK 0.0736
2 O 0.0660 2.6326 4.0097 O.2 1 UNK -0.1499
3 O1 2.1478 2.6295 2.6077 O.2 1 UNK -0.1499
4 O2 -1.2631 -0.8198 1.0713 O.3 1 UNK -0.4435
5 O3 -0.4214 -1.9610 -1.3136 O.3 1 UNK -0.4715
6 O4 -3.4782 -1.6352 -0.4224 O.3 1 UNK -0.4914
7 O5 -1.5534 -4.2488 -2.4615 O.3 1 UNK -0.3917
8 N 0.6609 0.4950 2.6938 N.pl3 1 UNK -0.1963
9 N1 2.2979 -0.0459 1.0826 N.ar 1 UNK -0.2044
10 N2 1.7517 -1.2732 -0.9181 N.ar 1 UNK -0.1866
11 N3 4.8247 0.0752 0.3184 N.ar 1 UNK -0.2331
12 N4 4.2782 -1.1526 -1.6819 N.ar 1 UNK -0.2331
13 C -2.5109 4.0618 -1.9667 C.3 1 UNK -0.0127
14 C1 -1.6811 3.5939 -0.7596 C.ar 1 UNK -0.0419
15 C2 -3.1573 5.4287 -1.6541 C.3 1 UNK -0.0560
16 C3 -3.6215 3.0313 -2.2647 C.3 1 UNK -0.0560
17 C4 -1.6872 4.2325 -3.2632 C.3 1 UNK -0.0560
18 C5 -2.2975 3.3974 0.4762 C.ar 1 UNK -0.0562
19 C6 -0.3125 3.3646 -0.9005 C.ar 1 UNK -0.0562
20 C7 -0.1766 2.7427 1.4300 C.ar 1 UNK 0.1086
21 C8 -1.5454 2.9719 1.5709 C.ar 1 UNK -0.0348
22 C9 0.4398 2.9391 0.1943 C.ar 1 UNK -0.0348
23 C10 0.9999 -0.1266 1.4420 C.ar 1 UNK 0.1883
24 C11 0.0326 -0.7553 0.6851 C.ar 1 UNK 0.2307
25 C12 0.4705 -1.3162 -0.4973 C.ar 1 UNK 0.2642
26 C13 2.5999 -0.6321 -0.0916 C.ar 1 UNK 0.2027
27 C14 -1.8264 -2.0755 1.2542 C.ar 1 UNK 0.1702
28 C15 3.9764 -0.5660 -0.5078 C.ar 1 UNK 0.1978
29 C16 0.0973 -2.5159 -2.5165 C.3 1 UNK 0.1143
30 C17 -2.9322 -2.4728 0.5027 C.ar 1 UNK 0.1621
31 C18 -1.2765 -2.9426 2.1983 C.ar 1 UNK -0.0157
32 C19 -3.4883 -3.7375 0.6954 C.ar 1 UNK -0.0163
33 C20 -1.0259 -3.2032 -3.2688 C.3 1 UNK 0.0783
34 C21 -1.8327 -4.2073 2.3910 C.ar 1 UNK -0.0581
35 C22 -2.9386 -4.6047 1.6396 C.ar 1 UNK -0.0581
36 C23 6.1060 0.1180 -0.1023 C.ar 1 UNK 0.0315
37 C24 5.5761 -1.0720 -2.0412 C.ar 1 UNK 0.0315
38 C25 6.5437 -0.4432 -1.2844 C.ar 1 UNK -0.0254
39 C26 -4.6070 -2.1183 -1.1481 C.3 1 UNK 0.0790
40 H -2.2728 -4.6929 -2.9371 H 1 UNK 0.2095
41 H1 0.3777 -0.0446 3.4670 H 1 UNK 0.1754
42 H2 -3.7389 5.3519 -0.7592 H 1 UNK 0.0238
43 H3 -3.7900 5.7183 -2.4669 H 1 UNK 0.0238
44 H4 -2.3910 6.1632 -1.5195 H 1 UNK 0.0238
45 H5 -4.2166 2.8846 -1.3876 H 1 UNK 0.0238
46 H6 -3.1773 2.1018 -2.5539 H 1 UNK 0.0238
47 H7 -4.2402 3.3934 -3.0591 H 1 UNK 0.0238
48 H8 -0.9038 4.9421 -3.0972 H 1 UNK 0.0238
49 H9 -2.3252 4.5826 -4.0476 H 1 UNK 0.0238
50 H10 -1.2623 3.2910 -3.5424 H 1 UNK 0.0238
51 H11 -3.3101 3.5669 0.5805 H 1 UNK 0.0621
52 H12 0.1435 3.5098 -1.8148 H 1 UNK 0.0621
53 H13 -2.0015 2.8266 2.4852 H 1 UNK 0.0637
54 H14 1.4524 2.7696 0.0900 H 1 UNK 0.0637
55 H15 0.8608 -3.2282 -2.2828 H 1 UNK 0.0720
56 H16 0.5149 -1.7388 -3.1220 H 1 UNK 0.0720
57 H17 -0.4582 -2.6485 2.7542 H 1 UNK 0.0655
58 H18 -4.3065 -4.0316 0.1394 H 1 UNK 0.0655
59 H19 -1.7974 -2.4947 -3.4870 H 1 UNK 0.0591
60 H20 -0.6514 -3.6087 -4.1854 H 1 UNK 0.0591
61 H21 -1.4259 -4.8489 3.0895 H 1 UNK 0.0619
62 H22 -3.3501 -5.5403 1.7822 H 1 UNK 0.0619
63 H23 6.7981 0.5979 0.4941 H 1 UNK 0.0831
64 H24 5.8617 -1.5054 -2.9332 H 1 UNK 0.0831
65 H25 7.5304 -0.3958 -1.5831 H 1 UNK 0.0648
66 H26 -4.9358 -1.3683 -1.8368 H 1 UNK 0.0660
67 H27 -5.3985 -2.3473 -0.4655 H 1 UNK 0.0660
68 H28 -4.3335 -3.0016 -1.6864 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 8 1
4 1 20 1
5 4 24 1
6 4 27 1
7 5 25 1
8 5 29 1
9 6 30 1
10 6 39 1
11 7 33 1
12 8 23 1
13 9 23 ar
14 9 26 ar
15 10 25 ar
16 10 26 ar
17 11 28 ar
18 11 36 ar
19 12 28 ar
20 12 37 ar
21 13 14 1
22 13 15 1
23 13 16 1
24 13 17 1
25 14 18 ar
26 14 19 ar
27 18 21 ar
28 19 22 ar
29 20 21 ar
30 20 22 ar
31 23 24 ar
32 24 25 ar
33 26 28 1
34 27 30 ar
35 27 31 ar
36 29 33 1
37 30 32 ar
38 31 34 ar
39 32 35 ar
40 34 35 ar
41 36 38 ar
42 37 38 ar
43 7 40 1
44 8 41 1
45 15 42 1
46 15 43 1
47 15 44 1
48 16 45 1
49 16 46 1
50 16 47 1
51 17 48 1
52 17 49 1
53 17 50 1
54 18 51 1
55 19 52 1
56 21 53 1
57 22 54 1
58 29 55 1
59 29 56 1
60 31 57 1
61 32 58 1
62 33 59 1
63 33 60 1
64 34 61 1
65 35 62 1
66 36 63 1
67 37 64 1
68 38 65 1
69 39 66 1
70 39 67 1
71 39 68 1
@<TRIPOS>MOLECULE
FDBD00427
81 84 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 12.0796 -10.2230 1.2444 C.ar 1 UNK -0.0155
2 C1 11.8523 -11.3619 0.4690 C.ar 1 UNK 0.0778
3 C2 12.9218 -11.9485 -0.2098 C.ar 1 UNK 0.1445
4 C3 13.3545 -9.6636 1.3687 C.ar 1 UNK 0.0350
5 C4 14.4321 -10.3106 0.7457 C.ar 1 UNK -0.0160
6 C5 14.2110 -11.4189 -0.0817 C.ar 1 UNK 0.0107
7 C6 15.3773 -12.0325 -0.8277 C.2 1 UNK -0.1227
8 C7 15.8741 -9.8470 0.9552 C.3 1 UNK -0.0184
9 C8 16.6689 -9.9017 -0.3621 C.3 1 UNK -0.0088
10 C9 16.6730 -11.3204 -0.8704 C.2 1 UNK -0.0106
11 C10 17.7912 -11.8991 -1.3356 C.2 1 UNK 0.1938
12 C11 18.0802 -9.3465 -0.0987 C.3 1 UNK -0.0340
13 C12 19.0100 -9.6746 -1.2821 C.3 1 UNK 0.0498
14 C13 19.1361 -11.2111 -1.3787 C.3 1 UNK 0.1491
15 C14 19.9904 -11.7486 -0.2557 C.2 1 UNK -0.0829
16 C15 20.7975 -10.8678 0.6212 C.1 1 UNK -0.1213
17 C16 20.9741 -9.5841 0.2755 C.2 1 UNK 0.2382
18 C17 20.3843 -9.0294 -0.9913 C.3 1 UNK 0.0554
19 N 10.5547 -11.9295 0.3577 N.am 1 UNK -0.2781
20 C18 9.4808 -11.4527 1.0225 C.2 1 UNK 0.2624
21 C19 8.1903 -12.1772 0.7790 C.3 1 UNK 0.0450
22 N1 7.4818 -11.5387 -0.3418 N.4 1 UNK 0.2373
23 C20 6.1650 -12.1496 -0.5912 C.3 1 UNK -0.0199
24 O 9.4919 -10.5014 1.7869 O.2 1 UNK -0.2696
25 O1 21.6416 -8.7849 1.0077 O.2 1 UNK -0.2782
26 C21 21.3915 -11.4184 1.8622 C.2 1 UNK -0.0493
27 O2 21.1482 -12.5690 2.1873 O.3 1 UNK -0.8122
28 N2 22.1933 -10.6563 2.6284 N.pl3 1 UNK -0.3682
29 N3 21.3652 -9.0403 -2.0963 N.4 1 UNK 0.2394
30 C22 20.8365 -8.5610 -3.3823 C.3 1 UNK -0.0426
31 C23 22.1267 -10.2896 -2.2547 C.3 1 UNK -0.0426
32 O3 15.2408 -13.1069 -1.3904 O.3 1 UNK -0.8283
33 O4 17.7456 -13.0989 -1.7715 O.2 1 UNK -0.2890
34 O5 20.0042 -12.9553 -0.0721 O.3 1 UNK -0.8242
35 O6 12.6934 -13.0607 -1.0130 O.3 1 UNK -0.5043
36 C24 5.4978 -11.4233 -1.7737 C.3 1 UNK -0.0193
37 C25 5.2647 -12.0088 0.6519 C.3 1 UNK -0.0193
38 C26 6.3245 -13.6405 -0.9480 C.3 1 UNK -0.0193
39 O7 19.7539 -11.5530 -2.6233 O.3 1 UNK -0.3765
40 N4 13.4931 -8.5204 2.0881 N.pl3 1 UNK -0.3357
41 C27 14.6766 -7.6847 1.9944 C.3 1 UNK 0.0004
42 C28 12.4122 -8.0722 2.9489 C.3 1 UNK 0.0004
43 H 11.2868 -9.7835 1.7378 H 1 UNK 0.0656
44 H1 16.3452 -10.4837 1.6746 H 1 UNK 0.0320
45 H2 15.8595 -8.8350 1.3024 H 1 UNK 0.0320
46 H3 16.2227 -9.2985 -1.1250 H 1 UNK 0.0353
47 H4 18.4733 -9.7887 0.7929 H 1 UNK 0.0277
48 H5 18.0219 -8.2842 0.0156 H 1 UNK 0.0277
49 H6 18.6297 -9.2971 -2.2083 H 1 UNK 0.0396
50 H7 20.1653 -7.9892 -0.8690 H 1 UNK 0.0946
51 H8 10.4328 -12.7079 -0.2326 H 1 UNK 0.1551
52 H9 7.5829 -12.1321 1.6587 H 1 UNK 0.0912
53 H10 8.3917 -13.2008 0.5410 H 1 UNK 0.0912
54 H11 8.0504 -11.6296 -1.1837 H 1 UNK 0.2024
55 H12 7.3306 -10.5598 -0.0984 H 1 UNK 0.2024
56 H13 22.3888 -9.7281 2.3650 H 1 UNK 0.1414
57 H14 22.5844 -11.0270 3.4524 H 1 UNK 0.1414
58 H15 22.0447 -8.3477 -1.7817 H 1 UNK 0.2035
59 H16 20.1155 -9.2589 -3.7539 H 1 UNK 0.0778
60 H17 21.6380 -8.4680 -4.0850 H 1 UNK 0.0778
61 H18 20.3713 -7.6075 -3.2436 H 1 UNK 0.0778
62 H19 21.4709 -11.0675 -2.5859 H 1 UNK 0.0778
63 H20 22.5605 -10.5644 -1.3159 H 1 UNK 0.0778
64 H21 22.9024 -10.1453 -2.9774 H 1 UNK 0.0778
65 H22 11.8278 -13.4101 -1.0943 H 1 UNK 0.2922
66 H23 5.3823 -10.3864 -1.5361 H 1 UNK 0.0287
67 H24 4.5371 -11.8554 -1.9615 H 1 UNK 0.0287
68 H25 6.1104 -11.5234 -2.6453 H 1 UNK 0.0287
69 H26 5.1554 -10.9732 0.8977 H 1 UNK 0.0287
70 H27 5.7108 -12.5257 1.4757 H 1 UNK 0.0287
71 H28 4.3029 -12.4297 0.4453 H 1 UNK 0.0287
72 H29 6.9497 -13.7358 -1.8111 H 1 UNK 0.0287
73 H30 5.3633 -14.0624 -1.1556 H 1 UNK 0.0287
74 H31 6.7712 -14.1584 -0.1251 H 1 UNK 0.0287
75 H32 19.2156 -11.2138 -3.3554 H 1 UNK 0.2112
76 H33 15.3818 -8.1383 1.3297 H 1 UNK 0.0428
77 H34 15.1168 -7.5798 2.9640 H 1 UNK 0.0428
78 H35 14.4034 -6.7201 1.6205 H 1 UNK 0.0428
79 H36 11.6134 -8.7834 2.9180 H 1 UNK 0.0428
80 H37 12.0568 -7.1217 2.6096 H 1 UNK 0.0428
81 H38 12.7702 -7.9814 3.9531 H 1 UNK 0.0428
@<TRIPOS>BOND
1 1 2 ar
2 2 3 ar
3 2 19 1
4 3 6 ar
5 3 35 1
6 1 4 ar
7 4 40 1
8 4 5 ar
9 5 6 ar
10 6 7 1
11 7 10 2
12 7 32 0
13 5 8 1
14 8 9 1
15 9 10 1
16 10 11 0
17 11 14 1
18 11 33 2
19 9 12 1
20 12 13 1
21 13 14 1
22 14 15 1
23 14 39 1
24 15 16 2
25 15 34 0
26 16 17 0
27 16 26 2
28 17 18 1
29 17 25 2
30 18 13 1
31 18 29 1
32 19 20 am
33 20 21 1
34 20 24 2
35 21 22 1
36 22 23 1
37 23 36 1
38 23 37 1
39 23 38 1
40 26 27 0
41 26 28 1
42 29 30 1
43 29 31 1
44 40 41 1
45 40 42 1
46 1 43 1
47 8 44 1
48 8 45 1
49 9 46 1
50 12 47 1
51 12 48 1
52 13 49 1
53 18 50 1
54 19 51 1
55 21 52 1
56 21 53 1
57 22 54 1
58 22 55 1
59 28 56 1
60 28 57 1
61 29 58 1
62 30 59 1
63 30 60 1
64 30 61 1
65 31 62 1
66 31 63 1
67 31 64 1
68 35 65 1
69 36 66 1
70 36 67 1
71 36 68 1
72 37 69 1
73 37 70 1
74 37 71 1
75 38 72 1
76 38 73 1
77 38 74 1
78 39 75 1
79 41 76 1
80 41 77 1
81 41 78 1
82 42 79 1
83 42 80 1
84 42 81 1
@<TRIPOS>MOLECULE
FDBD00428
59 62 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.3796 -1.2239 1.0717 O.2 1 UNK -0.2743
2 O1 6.3239 0.3031 -0.4428 O.3 1 UNK -0.3693
3 N -1.2534 -1.9228 1.7375 N.am 1 UNK -0.3004
4 N1 3.6899 0.6692 0.5723 N.4 1 UNK 0.2385
5 C 0.0099 -0.1145 1.0497 C.3 1 UNK 0.0016
6 C1 -1.3532 -0.0420 0.2550 C.3 1 UNK 0.1012
7 C2 0.1182 -1.5697 1.4878 C.3 1 UNK 0.0193
8 C3 1.2801 0.3535 0.3491 C.3 1 UNK -0.0067
9 C4 -2.1611 -1.1017 1.0666 C.2 1 UNK 0.2308
10 C5 -1.1785 -0.4809 -1.2211 C.ar 1 UNK -0.0278
11 C6 -2.0936 1.3137 0.3446 C.ar 1 UNK -0.0278
12 C7 2.4891 0.1986 1.2596 C.3 1 UNK -0.0314
13 C8 -1.5996 -3.1039 2.4993 C.3 1 UNK 0.0119
14 C9 -1.0615 0.4796 -2.2267 C.ar 1 UNK -0.0572
15 C10 -3.3789 1.4367 -0.1767 C.ar 1 UNK -0.0572
16 C11 -1.1383 -1.8375 -1.5468 C.ar 1 UNK -0.0572
17 C12 -1.4709 2.4045 0.9457 C.ar 1 UNK -0.0572
18 C13 3.9436 -0.1251 -0.6378 C.3 1 UNK -0.0078
19 C14 4.8567 0.6145 1.4640 C.3 1 UNK -0.0078
20 C15 -1.5897 -4.3460 1.6325 C.3 1 UNK -0.0493
21 C16 5.2077 0.3756 -1.3307 C.3 1 UNK 0.0878
22 C17 6.0987 1.0989 0.7214 C.3 1 UNK 0.0878
23 C18 -0.9044 0.0845 -3.5553 C.ar 1 UNK -0.0615
24 C19 -4.0461 2.6590 -0.0962 C.ar 1 UNK -0.0615
25 C20 -0.9810 -2.2325 -2.8753 C.ar 1 UNK -0.0615
26 C21 -2.1382 3.6267 1.0265 C.ar 1 UNK -0.0615
27 C22 -0.8641 -1.2716 -3.8796 C.ar 1 UNK -0.0617
28 C23 -3.4259 3.7539 0.5056 C.ar 1 UNK -0.0617
29 H 3.5336 1.6393 0.2988 H 1 UNK 0.2035
30 H1 -0.0390 0.5969 1.8474 H 1 UNK 0.0334
31 H2 0.5388 -2.1764 0.7132 H 1 UNK 0.0468
32 H3 0.7565 -1.7138 2.3344 H 1 UNK 0.0468
33 H4 1.1731 1.3837 0.0806 H 1 UNK 0.0320
34 H5 1.4302 -0.2460 -0.5244 H 1 UNK 0.0320
35 H6 2.3401 0.7745 2.1490 H 1 UNK 0.0814
36 H7 2.6095 -0.8336 1.5145 H 1 UNK 0.0814
37 H8 -2.5781 -2.9764 2.9130 H 1 UNK 0.0462
38 H9 -0.8720 -3.2291 3.2738 H 1 UNK 0.0462
39 H10 -1.0912 1.4830 -1.9873 H 1 UNK 0.0621
40 H11 -3.8366 0.6257 -0.6214 H 1 UNK 0.0621
41 H12 -1.2250 -2.5489 -0.8042 H 1 UNK 0.0621
42 H13 -0.5181 2.3089 1.3304 H 1 UNK 0.0621
43 H14 3.1122 -0.0312 -1.3048 H 1 UNK 0.0837
44 H15 4.0737 -1.1516 -0.3652 H 1 UNK 0.0837
45 H16 5.0081 -0.3935 1.7893 H 1 UNK 0.0837
46 H17 4.6835 1.2449 2.3111 H 1 UNK 0.0837
47 H18 -2.3120 -4.2407 0.8501 H 1 UNK 0.0245
48 H19 -1.8328 -5.1998 2.2299 H 1 UNK 0.0245
49 H20 -0.6173 -4.4750 1.2051 H 1 UNK 0.0245
50 H21 5.4017 -0.2302 -2.1911 H 1 UNK 0.0613
51 H22 5.0627 1.3945 -1.6236 H 1 UNK 0.0613
52 H23 5.9598 2.1190 0.4298 H 1 UNK 0.0613
53 H24 6.9460 1.0141 1.3693 H 1 UNK 0.0613
54 H25 -0.8180 0.7955 -4.2983 H 1 UNK 0.0618
55 H26 -4.9987 2.7533 -0.4819 H 1 UNK 0.0618
56 H27 -0.9511 -3.2358 -3.1152 H 1 UNK 0.0618
57 H28 -1.6792 4.4368 1.4716 H 1 UNK 0.0618
58 H29 -0.7478 -1.5639 -4.8625 H 1 UNK 0.0618
59 H30 -3.9197 4.6581 0.5655 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 2
2 2 21 1
3 2 22 1
4 3 7 1
5 3 9 am
6 3 13 1
7 4 12 1
8 4 18 1
9 4 19 1
10 5 6 1
11 5 7 1
12 5 8 1
13 6 9 1
14 6 10 1
15 6 11 1
16 8 12 1
17 10 14 ar
18 10 16 ar
19 11 15 ar
20 11 17 ar
21 13 20 1
22 14 23 ar
23 15 24 ar
24 16 25 ar
25 17 26 ar
26 18 21 1
27 19 22 1
28 23 27 ar
29 24 28 ar
30 25 27 ar
31 26 28 ar
32 4 29 1
33 5 30 1
34 7 31 1
35 7 32 1
36 8 33 1
37 8 34 1
38 12 35 1
39 12 36 1
40 13 37 1
41 13 38 1
42 14 39 1
43 15 40 1
44 16 41 1
45 17 42 1
46 18 43 1
47 18 44 1
48 19 45 1
49 19 46 1
50 20 47 1
51 20 48 1
52 20 49 1
53 21 50 1
54 21 51 1
55 22 52 1
56 22 53 1
57 23 54 1
58 24 55 1
59 25 56 1
60 26 57 1
61 27 58 1
62 28 59 1
@<TRIPOS>MOLECULE
FDBD00429
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 4.4139 3.1040 0.6416 Cl 1 UNK -0.0814
2 S 1.2871 -2.2547 -0.1769 S.O2 1 UNK 0.1824
3 S1 5.8381 0.5942 -0.8168 S.O2 1 UNK 0.0574
4 S2 -3.0164 -0.2354 0.2351 S.3 1 UNK -0.1438
5 O 1.1664 -2.4158 -1.6145 O.2 1 UNK -0.1250
6 O1 1.9964 -3.2403 0.6186 O.2 1 UNK -0.1250
7 O2 5.9844 -0.3918 -1.8758 O.2 1 UNK -0.1532
8 O3 6.1751 1.9867 -1.0669 O.2 1 UNK -0.1532
9 N 0.2157 0.2304 1.1367 N.pl3 1 UNK -0.2002
10 N1 -0.1978 -2.0369 0.4553 N.2 1 UNK 0.0914
11 N2 6.6915 0.0587 0.5619 N.3 1 UNK -0.2035
12 C 2.1678 -0.7433 0.0538 C.ar 1 UNK 0.1808
13 C1 1.5342 0.3273 0.6834 C.ar 1 UNK 0.1490
14 C2 3.4831 -0.6626 -0.4047 C.ar 1 UNK -0.0010
15 C3 4.1891 0.5243 -0.2293 C.ar 1 UNK 0.1254
16 C4 -0.5423 -0.9101 0.9979 C.2 1 UNK 0.3278
17 C5 2.2607 1.5123 0.8506 C.ar 1 UNK 0.0053
18 C6 3.5795 1.6108 0.3975 C.ar 1 UNK 0.0712
19 C7 -1.9475 -0.8301 1.5518 C.3 1 UNK 0.0995
20 C8 -4.5893 -0.2306 1.1310 C.3 1 UNK 0.0193
21 C9 -5.7308 0.2368 0.2706 C.ar 1 UNK -0.0375
22 C10 -6.4536 -0.6887 -0.4709 C.ar 1 UNK -0.0578
23 C11 -6.0481 1.5881 0.2280 C.ar 1 UNK -0.0578
24 C12 -7.5122 -0.2551 -1.2692 C.ar 1 UNK -0.0615
25 C13 -7.1066 2.0217 -0.5702 C.ar 1 UNK -0.0615
26 C14 -7.8386 1.1001 -1.3188 C.ar 1 UNK -0.0617
27 H -0.1893 1.0134 1.5751 H 1 UNK 0.2983
28 H1 7.6913 0.0486 0.3602 H 1 UNK 0.1442
29 H2 6.3846 -0.8826 0.8074 H 1 UNK 0.1442
30 H3 3.9264 -1.4715 -0.8674 H 1 UNK 0.0659
31 H4 1.8180 2.3216 1.3132 H 1 UNK 0.0674
32 H5 -2.2688 -1.7987 1.8734 H 1 UNK 0.0501
33 H6 -1.9833 -0.1694 2.3927 H 1 UNK 0.0501
34 H7 -4.5036 0.4222 1.9745 H 1 UNK 0.0425
35 H8 -4.7971 -1.2350 1.4359 H 1 UNK 0.0425
36 H9 -6.2092 -1.6906 -0.4316 H 1 UNK 0.0621
37 H10 -5.5043 2.2670 0.7833 H 1 UNK 0.0621
38 H11 -8.0538 -0.9369 -1.8230 H 1 UNK 0.0618
39 H12 -7.3482 3.0244 -0.6069 H 1 UNK 0.0618
40 H13 -8.6217 1.4209 -1.9094 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 18 1
2 2 5 2
3 2 6 2
4 2 10 1
5 2 12 1
6 3 7 2
7 3 8 2
8 3 11 1
9 3 15 1
10 4 19 1
11 4 20 1
12 9 13 1
13 9 16 1
14 10 16 2
15 12 13 ar
16 12 14 ar
17 13 17 ar
18 14 15 ar
19 15 18 ar
20 16 19 1
21 17 18 ar
22 20 21 1
23 21 22 ar
24 21 23 ar
25 22 24 ar
26 23 25 ar
27 24 26 ar
28 25 26 ar
29 9 27 1
30 11 28 1
31 11 29 1
32 14 30 1
33 17 31 1
34 19 32 1
35 19 33 1
36 20 34 1
37 20 35 1
38 22 36 1
39 23 37 1
40 24 38 1
41 25 39 1
42 26 40 1
@<TRIPOS>MOLECULE
FDBD00430
53 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 6.6948 -0.3640 -2.1205 O.co2 1 UNK -0.5479
2 O1 4.0713 2.2752 1.2795 O.2 1 UNK -0.2702
3 O2 4.5447 -0.1271 -2.8066 O.co2 1 UNK -0.5479
4 O3 4.2195 -4.4354 1.0209 O.co2 1 UNK -0.5498
5 O4 5.7129 -3.2077 2.2085 O.co2 1 UNK -0.5498
6 N -2.2037 3.0043 0.4138 N.pl3 1 UNK -0.3271
7 N1 3.7291 0.6932 -0.3815 N.am 1 UNK -0.3034
8 N2 -3.9019 0.7691 0.1760 N.ar 1 UNK -0.2419
9 N3 -3.6940 -0.5736 -2.2347 N.ar 1 UNK -0.2324
10 N4 -4.5686 -2.4846 -1.2627 N.ar 1 UNK -0.1932
11 N5 -5.1941 -2.5150 1.0521 N.ar 1 UNK -0.1978
12 N6 -4.9153 -0.5693 2.3629 N.pl3 1 UNK -0.3413
13 N7 -5.4550 -4.4229 -0.2800 N.pl3 1 UNK -0.3274
14 C 5.0924 0.2330 -0.4611 C.3 1 UNK 0.0632
15 C1 5.3888 -0.9118 0.5153 C.3 1 UNK -0.0241
16 C2 -0.8319 2.6776 0.4346 C.ar 1 UNK 0.0298
17 C3 4.5906 -2.2029 0.2935 C.3 1 UNK -0.0112
18 C4 -2.9858 2.8117 -0.7914 C.3 1 UNK 0.0555
19 C5 1.8821 2.0337 0.4747 C.ar 1 UNK 0.0368
20 C6 3.3275 1.6911 0.4958 C.2 1 UNK 0.2446
21 C7 -0.2225 2.1543 -0.7057 C.ar 1 UNK -0.0399
22 C8 -0.0844 2.8791 1.5950 C.ar 1 UNK -0.0399
23 C9 5.3769 -0.1094 -1.9090 C.2 1 UNK 0.0620
24 C10 1.1346 1.8323 -0.6857 C.ar 1 UNK -0.0479
25 C11 1.2725 2.5571 1.6149 C.ar 1 UNK -0.0479
26 C12 -3.4154 1.3764 -0.9173 C.ar 1 UNK 0.0774
27 C13 -2.8464 3.5500 1.5927 C.3 1 UNK 0.0011
28 C14 4.9106 -3.2966 1.2895 C.2 1 UNK 0.0418
29 C15 -3.3129 0.7122 -2.1087 C.ar 1 UNK 0.0528
30 C16 -4.2826 -0.5165 0.0483 C.ar 1 UNK 0.1477
31 C17 -4.1834 -1.2067 -1.1618 C.ar 1 UNK 0.1851
32 C18 -4.7965 -1.2314 1.1133 C.ar 1 UNK 0.1491
33 C19 -5.0538 -3.0753 -0.1546 C.ar 1 UNK 0.2163
34 H 3.0564 0.2839 -0.9724 H 1 UNK 0.1496
35 H1 -5.2776 -1.0498 3.1421 H 1 UNK 0.1438
36 H2 -4.6355 0.3705 2.4506 H 1 UNK 0.1438
37 H3 -5.3726 -4.8824 -1.1468 H 1 UNK 0.1452
38 H4 -5.8172 -4.9032 0.4993 H 1 UNK 0.1452
39 H5 5.7618 1.0070 -0.1484 H 1 UNK 0.0560
40 H6 5.1789 -0.5621 1.5045 H 1 UNK 0.0290
41 H7 6.4138 -1.1729 0.3540 H 1 UNK 0.0290
42 H8 4.8054 -2.5679 -0.6891 H 1 UNK 0.0325
43 H9 3.5572 -1.9568 0.4217 H 1 UNK 0.0325
44 H10 -2.3933 3.0777 -1.6418 H 1 UNK 0.0529
45 H11 -3.8574 3.4303 -0.7406 H 1 UNK 0.0529
46 H12 -0.7756 2.0054 -1.5641 H 1 UNK 0.0636
47 H13 -0.5353 3.2664 2.4386 H 1 UNK 0.0636
48 H14 1.5856 1.4451 -1.5293 H 1 UNK 0.0626
49 H15 1.8256 2.7061 2.4733 H 1 UNK 0.0626
50 H16 -2.1319 3.6259 2.3856 H 1 UNK 0.0428
51 H17 -3.6459 2.9057 1.8936 H 1 UNK 0.0428
52 H18 -3.2359 4.5212 1.3693 H 1 UNK 0.0428
53 H19 -2.9345 1.2081 -2.9308 H 1 UNK 0.0849
@<TRIPOS>BOND
1 1 23 ar
2 2 20 2
3 3 23 ar
4 4 28 ar
5 5 28 ar
6 6 16 1
7 6 18 1
8 6 27 1
9 7 14 1
10 7 20 am
11 8 26 ar
12 8 30 ar
13 9 29 ar
14 9 31 ar
15 10 31 ar
16 10 33 ar
17 11 32 ar
18 11 33 ar
19 12 32 1
20 13 33 1
21 14 15 1
22 14 23 1
23 15 17 1
24 16 21 ar
25 16 22 ar
26 17 28 1
27 18 26 1
28 19 20 1
29 19 24 ar
30 19 25 ar
31 21 24 ar
32 22 25 ar
33 26 29 ar
34 30 31 ar
35 30 32 ar
36 7 34 1
37 12 35 1
38 12 36 1
39 13 37 1
40 13 38 1
41 14 39 1
42 15 40 1
43 15 41 1
44 17 42 1
45 17 43 1
46 18 44 1
47 18 45 1
48 21 46 1
49 22 47 1
50 24 48 1
51 25 49 1
52 27 50 1
53 27 51 1
54 27 52 1
55 29 53 1
@<TRIPOS>MOLECULE
FDBD00431
30 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.0649 2.9296 -0.7569 O.2 1 UNK -0.2521
2 N -0.0003 0.8924 -0.2539 N.am 1 UNK -0.2235
3 N1 -1.1919 2.8293 -0.9143 N.am 1 UNK -0.3126
4 C 1.2150 0.1984 0.0798 C.ar 1 UNK 0.0499
5 C1 -1.2113 0.1925 0.0767 C.ar 1 UNK 0.0499
6 C2 1.5118 -1.0876 -0.4121 C.ar 1 UNK -0.0032
7 C3 -1.5090 -1.0920 -0.4135 C.ar 1 UNK -0.0032
8 C4 0.6693 -1.8018 -1.3758 C.2 1 UNK -0.0522
9 C5 -0.6674 -1.8031 -1.3783 C.2 1 UNK -0.0522
10 C6 2.1492 0.8267 0.9279 C.ar 1 UNK -0.0393
11 C7 -2.1272 0.8106 0.9530 C.ar 1 UNK -0.0393
12 C8 2.7308 -1.6980 -0.0624 C.ar 1 UNK -0.0528
13 C9 -2.7213 -1.7062 -0.0493 C.ar 1 UNK -0.0528
14 C10 0.0361 2.2626 -0.6127 C.2 1 UNK 0.3084
15 C11 3.3466 0.2018 1.2779 C.ar 1 UNK -0.0600
16 C12 -3.3173 0.1821 1.3183 C.ar 1 UNK -0.0600
17 C13 3.6384 -1.0609 0.7815 C.ar 1 UNK -0.0611
18 C14 -3.6162 -1.0763 0.8140 C.ar 1 UNK -0.0611
19 H -1.2462 3.7778 -1.1725 H 1 UNK 0.1465
20 H1 -2.0100 2.2834 -0.8704 H 1 UNK 0.1465
21 H2 1.1461 -2.3471 -2.1109 H 1 UNK 0.0624
22 H3 -1.1424 -2.3464 -2.1160 H 1 UNK 0.0624
23 H4 1.9434 1.7680 1.2975 H 1 UNK 0.0636
24 H5 -1.9125 1.7464 1.3314 H 1 UNK 0.0636
25 H6 2.9562 -2.6328 -0.4371 H 1 UNK 0.0624
26 H7 -2.9517 -2.6383 -0.4275 H 1 UNK 0.0624
27 H8 4.0141 0.6777 1.9048 H 1 UNK 0.0618
28 H9 -3.9739 0.6511 1.9617 H 1 UNK 0.0618
29 H10 4.5237 -1.5260 1.0362 H 1 UNK 0.0618
30 H11 -4.4978 -1.5437 1.0773 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 14 2
2 2 4 1
3 2 5 1
4 2 14 am
5 3 14 am
6 4 6 ar
7 4 10 ar
8 5 7 ar
9 5 11 ar
10 6 8 1
11 6 12 ar
12 7 9 1
13 7 13 ar
14 8 9 2
15 10 15 ar
16 11 16 ar
17 12 17 ar
18 13 18 ar
19 15 17 ar
20 16 18 ar
21 3 19 1
22 3 20 1
23 8 21 1
24 9 22 1
25 10 23 1
26 11 24 1
27 12 25 1
28 13 26 1
29 15 27 1
30 16 28 1
31 17 29 1
32 18 30 1
@<TRIPOS>MOLECULE
FDBD00432
139 144 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.5633 14.5577 -2.0455 O.3 1 UNK -0.4914
2 C 4.5694 13.7026 -2.6276 C.3 1 UNK 0.0790
3 H 5.0464 12.8607 -3.0842 H 1 UNK 0.0660
4 H1 3.9001 13.3631 -1.8650 H 1 UNK 0.0660
5 H2 4.0204 14.2463 -3.3678 H 1 UNK 0.0660
6 C1 6.3543 13.9655 -1.0578 C.ar 1 UNK 0.1620
7 C2 7.3150 14.7282 -0.3872 C.ar 1 UNK 0.1618
8 C3 8.1221 14.1234 0.5829 C.ar 1 UNK -0.0125
9 H3 8.8452 14.6810 1.0638 H 1 UNK 0.0658
10 C4 7.9614 12.7740 0.9087 C.ar 1 UNK -0.0302
11 C5 8.8873 12.1467 1.9498 C.3 1 UNK 0.0133
12 H4 8.8303 12.7410 2.8378 H 1 UNK 0.0365
13 H5 9.8821 12.1247 1.5563 H 1 UNK 0.0365
14 C6 8.4676 10.7066 2.3187 C.3 1 UNK -0.0256
15 H6 7.6675 10.7775 3.0256 H 1 UNK 0.0818
16 H7 9.3163 10.1978 2.7258 H 1 UNK 0.0818
17 N 7.9685 9.9379 1.1628 N.4 1 UNK 0.2474
18 C7 7.6877 8.5718 1.6309 C.3 1 UNK -0.0407
19 H8 7.2846 7.9945 0.8252 H 1 UNK 0.0778
20 H9 8.5942 8.1194 1.9752 H 1 UNK 0.0778
21 H10 6.9802 8.6079 2.4328 H 1 UNK 0.0778
22 C8 8.9450 9.8719 0.0579 C.3 1 UNK -0.0195
23 H11 8.6640 9.0521 -0.5698 H 1 UNK 0.0820
24 H12 8.9267 10.8026 -0.4697 H 1 UNK 0.0820
25 C9 10.3862 9.6097 0.5435 C.3 1 UNK 0.0850
26 H13 11.0311 10.2748 0.0081 H 1 UNK 0.0431
27 H14 10.4267 9.7790 1.5992 H 1 UNK 0.0431
28 C10 10.8522 8.2083 0.2645 C.2 1 UNK 0.3122
29 O1 10.0826 7.3228 -0.0774 O.2 1 UNK -0.2506
30 O2 12.1693 8.0390 0.4196 O.3 1 UNK -0.4645
31 C11 12.5946 6.6970 0.1465 C.3 1 UNK 0.0925
32 H15 12.1960 6.0214 0.8742 H 1 UNK 0.0697
33 H16 12.2470 6.3935 -0.8189 H 1 UNK 0.0697
34 C12 14.1342 6.6799 0.1793 C.3 1 UNK -0.0184
35 H17 14.4949 7.1636 -0.7043 H 1 UNK 0.0298
36 H18 14.4693 7.1923 1.0568 H 1 UNK 0.0298
37 C13 14.6806 5.2401 0.2006 C.3 1 UNK -0.0469
38 H19 14.4173 4.7520 1.1157 H 1 UNK 0.0267
39 H20 14.2640 4.6798 -0.6102 H 1 UNK 0.0267
40 C14 16.2112 5.3200 0.0517 C.3 1 UNK -0.0184
41 H21 16.5896 5.9678 0.8147 H 1 UNK 0.0298
42 H22 16.4467 5.6991 -0.9208 H 1 UNK 0.0298
43 C15 16.8672 3.9375 0.2223 C.3 1 UNK 0.0925
44 H23 16.1906 3.1613 -0.0687 H 1 UNK 0.0697
45 H24 17.1322 3.7831 1.2474 H 1 UNK 0.0697
46 O3 18.0440 3.9138 -0.5961 O.3 1 UNK -0.4645
47 C16 18.8468 2.8808 -0.3209 C.2 1 UNK 0.3122
48 C17 20.0786 2.8300 -1.1803 C.3 1 UNK 0.0850
49 H25 20.4838 3.8200 -1.2045 H 1 UNK 0.0431
50 H26 19.7985 2.4794 -2.1517 H 1 UNK 0.0431
51 C18 21.1842 1.9033 -0.6275 C.3 1 UNK -0.0195
52 H27 20.8129 0.8998 -0.6201 H 1 UNK 0.0820
53 H28 21.4406 2.2179 0.3625 H 1 UNK 0.0820
54 N1 22.3922 1.9487 -1.4754 N.4 1 UNK 0.2474
55 C19 22.0312 1.5166 -2.8344 C.3 1 UNK -0.0407
56 H29 21.6479 0.5182 -2.8012 H 1 UNK 0.0778
57 H30 21.2843 2.1724 -3.2306 H 1 UNK 0.0778
58 H31 22.8988 1.5449 -3.4599 H 1 UNK 0.0778
59 C20 22.8504 3.3542 -1.5461 C.3 1 UNK -0.0256
60 H32 22.2921 3.8203 -2.3310 H 1 UNK 0.0818
61 H33 22.6845 3.8095 -0.5921 H 1 UNK 0.0818
62 C21 24.3411 3.5163 -1.9065 C.3 1 UNK 0.0133
63 H34 24.5466 3.1014 -2.8711 H 1 UNK 0.0365
64 H35 24.6018 4.5538 -1.9313 H 1 UNK 0.0365
65 C22 25.1434 2.8023 -0.8283 C.ar 1 UNK -0.0302
66 C23 26.3192 3.3508 -0.3119 C.ar 1 UNK -0.0125
67 H36 26.6606 4.2598 -0.6615 H 1 UNK 0.0658
68 C24 27.0351 2.6699 0.6788 C.ar 1 UNK 0.1618
69 C25 26.5537 1.4512 1.1696 C.ar 1 UNK 0.1620
70 C26 25.3584 0.9243 0.6690 C.ar 1 UNK -0.0075
71 H37 24.9807 0.0477 1.0614 H 1 UNK 0.0660
72 O4 27.2754 0.7736 2.1546 O.3 1 UNK -0.4914
73 C27 26.8049 -0.5480 2.4514 C.3 1 UNK 0.0790
74 H38 25.7926 -0.4976 2.7942 H 1 UNK 0.0660
75 H39 26.8528 -1.1504 1.5684 H 1 UNK 0.0660
76 H40 27.4182 -0.9823 3.2131 H 1 UNK 0.0660
77 O5 28.2278 3.1908 1.1855 O.3 1 UNK -0.4914
78 C28 28.6692 4.4088 0.5719 C.3 1 UNK 0.0790
79 H41 28.8276 4.2445 -0.4735 H 1 UNK 0.0660
80 H42 27.9246 5.1656 0.7052 H 1 UNK 0.0660
81 H43 29.5849 4.7255 1.0260 H 1 UNK 0.0660
82 C29 24.6725 1.5766 -0.3584 C.ar 1 UNK 0.0076
83 C30 23.4177 0.9892 -1.0067 C.3 1 UNK 0.0110
84 H44 23.7926 0.6556 -1.9517 H 1 UNK 0.0908
85 C31 22.9037 -0.3248 -0.3744 C.3 1 UNK 0.0201
86 H45 22.6657 -0.1476 0.6536 H 1 UNK 0.0372
87 H46 22.0314 -0.6524 -0.9003 H 1 UNK 0.0372
88 C32 23.9780 -1.4058 -0.4574 C.ar 1 UNK -0.0380
89 C33 24.7581 -1.5305 -1.6089 C.ar 1 UNK -0.0547
90 H47 24.5762 -0.9254 -2.4249 H 1 UNK 0.0621
91 C34 25.7849 -2.4758 -1.6538 C.ar 1 UNK -0.0160
92 H48 26.3733 -2.5542 -2.4980 H 1 UNK 0.0655
93 C35 26.0205 -3.3160 -0.5628 C.ar 1 UNK 0.1615
94 C36 25.2003 -3.2362 0.5687 C.ar 1 UNK 0.1617
95 O6 25.3940 -4.1218 1.6313 O.3 1 UNK -0.4914
96 C37 24.4389 -4.0112 2.6942 C.3 1 UNK 0.0790
97 H49 24.4771 -3.0247 3.1068 H 1 UNK 0.0660
98 H50 23.4573 -4.2005 2.3128 H 1 UNK 0.0660
99 H51 24.6693 -4.7258 3.4565 H 1 UNK 0.0660
100 O7 27.0698 -4.2322 -0.6217 O.3 1 UNK -0.4915
101 C38 27.9327 -4.1625 0.5196 C.3 1 UNK 0.0790
102 H52 28.3578 -3.1828 0.5860 H 1 UNK 0.0660
103 H53 27.3693 -4.3677 1.4058 H 1 UNK 0.0660
104 H54 28.7156 -4.8850 0.4195 H 1 UNK 0.0660
105 C39 24.1910 -2.2684 0.6210 C.ar 1 UNK -0.0129
106 H55 23.5992 -2.1911 1.4629 H 1 UNK 0.0658
107 O8 18.6227 2.0494 0.5469 O.2 1 UNK -0.2506
108 C40 6.7181 10.5716 0.7014 C.3 1 UNK 0.0110
109 H56 6.0493 10.5762 1.5366 H 1 UNK 0.0908
110 C41 5.9991 9.7642 -0.4038 C.3 1 UNK 0.0201
111 H57 6.3323 10.1198 -1.3564 H 1 UNK 0.0372
112 H58 6.2334 8.7267 -0.2874 H 1 UNK 0.0372
113 C42 4.4832 9.9467 -0.3196 C.ar 1 UNK -0.0380
114 C43 3.6314 8.9187 -0.7304 C.ar 1 UNK -0.0547
115 H59 4.0239 8.0244 -1.0638 H 1 UNK 0.0621
116 C44 2.2469 9.1032 -0.6892 C.ar 1 UNK -0.0160
117 H60 1.6208 8.3399 -0.9899 H 1 UNK 0.0655
118 C45 1.7005 10.3127 -0.2442 C.ar 1 UNK 0.1615
119 C46 2.5504 11.3382 0.1805 C.ar 1 UNK 0.1617
120 O9 2.0084 12.5493 0.6172 O.3 1 UNK -0.4914
121 C47 2.9658 13.5811 0.8911 C.3 1 UNK 0.0790
122 H61 3.6352 13.2520 1.6582 H 1 UNK 0.0660
123 H62 3.5207 13.7978 0.0023 H 1 UNK 0.0660
124 H63 2.4558 14.4634 1.2172 H 1 UNK 0.0660
125 O10 0.3185 10.5111 -0.2191 O.3 1 UNK -0.4915
126 C48 -0.4617 9.4153 -0.7133 C.3 1 UNK 0.0790
127 H64 -0.1992 9.2216 -1.7324 H 1 UNK 0.0660
128 H65 -0.2672 8.5442 -0.1231 H 1 UNK 0.0660
129 H66 -1.5012 9.6619 -0.6534 H 1 UNK 0.0660
130 C49 3.9336 11.1375 0.1611 C.ar 1 UNK -0.0129
131 H67 4.5592 11.8815 0.5077 H 1 UNK 0.0658
132 C50 6.9635 12.0235 0.2798 C.ar 1 UNK 0.0076
133 O11 7.4578 16.0818 -0.6973 O.3 1 UNK -0.4914
134 C51 8.3855 16.8006 0.1254 C.3 1 UNK 0.0790
135 H68 8.0679 16.7534 1.1461 H 1 UNK 0.0660
136 H69 9.3574 16.3625 0.0336 H 1 UNK 0.0660
137 H70 8.4238 17.8226 -0.1893 H 1 UNK 0.0660
138 C52 6.1990 12.6155 -0.7291 C.ar 1 UNK -0.0075
139 H71 5.5072 12.0458 -1.2409 H 1 UNK 0.0660
@<TRIPOS>BOND
1 6 1 1
2 1 2 1
3 69 72 1
4 72 73 1
5 7 133 1
6 133 134 1
7 68 77 1
8 77 78 1
9 30 28 1
10 31 30 1
11 46 47 1
12 43 46 1
13 28 29 2
14 47 107 2
15 119 120 1
16 120 121 1
17 94 95 1
18 95 96 1
19 118 125 1
20 125 126 1
21 93 100 1
22 100 101 1
23 17 108 1
24 17 14 1
25 22 17 1
26 17 18 1
27 54 83 1
28 54 59 1
29 51 54 1
30 54 55 1
31 108 132 1
32 108 110 1
33 83 82 1
34 83 85 1
35 14 11 1
36 59 62 1
37 25 22 1
38 48 51 1
39 132 10 ar
40 132 138 ar
41 82 65 ar
42 82 70 ar
43 11 10 1
44 62 65 1
45 110 113 1
46 85 88 1
47 10 8 ar
48 65 66 ar
49 28 25 1
50 47 48 1
51 138 6 ar
52 70 69 ar
53 113 130 ar
54 113 114 ar
55 88 105 ar
56 88 89 ar
57 8 7 ar
58 66 68 ar
59 6 7 ar
60 69 68 ar
61 130 119 ar
62 105 94 ar
63 114 116 ar
64 89 91 ar
65 119 118 ar
66 94 93 ar
67 116 118 ar
68 91 93 ar
69 34 31 1
70 40 43 1
71 37 34 1
72 40 37 1
73 108 109 1
74 83 84 1
75 14 16 1
76 14 15 1
77 59 61 1
78 59 60 1
79 22 24 1
80 22 23 1
81 51 53 1
82 51 52 1
83 11 13 1
84 11 12 1
85 62 64 1
86 62 63 1
87 18 21 1
88 18 20 1
89 18 19 1
90 55 58 1
91 55 57 1
92 55 56 1
93 110 112 1
94 110 111 1
95 85 87 1
96 85 86 1
97 25 27 1
98 25 26 1
99 48 50 1
100 48 49 1
101 138 139 1
102 70 71 1
103 8 9 1
104 66 67 1
105 130 131 1
106 105 106 1
107 114 115 1
108 89 90 1
109 116 117 1
110 91 92 1
111 31 33 1
112 31 32 1
113 43 45 1
114 43 44 1
115 34 36 1
116 34 35 1
117 40 42 1
118 40 41 1
119 2 5 1
120 2 4 1
121 2 3 1
122 73 76 1
123 73 75 1
124 73 74 1
125 37 39 1
126 37 38 1
127 134 137 1
128 134 136 1
129 134 135 1
130 78 81 1
131 78 80 1
132 78 79 1
133 121 124 1
134 121 123 1
135 121 122 1
136 96 99 1
137 96 98 1
138 96 97 1
139 126 129 1
140 126 128 1
141 126 127 1
142 101 104 1
143 101 103 1
144 101 102 1
@<TRIPOS>MOLECULE
FDBD00433
14 13 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.1732 -1.2674 -1.1922 S.3 1 UNK -0.1675
2 S1 0.2619 -1.9553 1.2053 S.3 1 UNK -0.1675
3 O -0.6072 2.0406 0.0301 O.co2 1 UNK -0.5486
4 O1 1.9870 0.6484 -1.2691 O.co2 1 UNK -0.5486
5 O2 -1.9773 0.6621 1.2049 O.co2 1 UNK -0.5486
6 O3 2.3015 0.1638 0.9216 O.co2 1 UNK -0.5486
7 C -0.7660 -0.1805 -0.7552 C.3 1 UNK 0.0582
8 C1 0.4938 -0.9435 -0.3040 C.3 1 UNK 0.0582
9 C2 -1.2016 0.8430 0.2777 C.2 1 UNK 0.0558
10 C3 1.6813 -0.0112 -0.1189 C.2 1 UNK 0.0558
11 H -1.7712 -2.1795 -2.1175 H 1 UNK 0.1023
12 H1 -0.8007 -2.7869 1.0348 H 1 UNK 0.1023
13 H2 -0.4759 0.3257 -1.6521 H 1 UNK 0.0485
14 H3 0.6945 -1.6250 -1.1041 H 1 UNK 0.0485
@<TRIPOS>BOND
1 1 7 1
2 2 8 1
3 3 9 ar
4 4 10 ar
5 5 9 ar
6 6 10 ar
7 7 8 1
8 7 9 1
9 8 10 1
10 1 11 1
11 2 12 1
12 7 13 1
13 8 14 1
@<TRIPOS>MOLECULE
FDBD00434
41 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.4368 1.2732 1.0164 S.3 1 UNK -0.1312
2 O -2.3371 -2.5512 -0.8209 O.2 1 UNK -0.2731
3 O1 2.1365 -2.0834 1.5679 O.2 1 UNK -0.2692
4 O2 -4.0687 0.1054 -2.0602 O.co2 1 UNK -0.5433
5 O3 -5.4246 -0.5153 -0.3262 O.co2 1 UNK -0.5433
6 N -2.2922 -0.5056 0.3513 N.am 1 UNK -0.2534
7 N1 0.6150 -1.4062 -0.0452 N.am 1 UNK -0.2968
8 N2 4.0509 -2.4041 -0.3977 N.4 1 UNK 0.2307
9 C -1.2603 -0.3003 1.3512 C.3 1 UNK 0.1041
10 C1 -0.5855 -1.5645 0.7752 C.3 1 UNK 0.1285
11 C2 -1.8896 -1.7287 -0.0564 C.2 1 UNK 0.2438
12 C3 -3.2674 0.3985 0.0765 C.2 1 UNK 0.0596
13 C4 -1.9657 2.2463 1.2309 C.3 1 UNK 0.0184
14 C5 -3.1839 1.6808 0.5042 C.2 1 UNK -0.0396
15 C6 1.8981 -1.6842 0.4293 C.2 1 UNK 0.2665
16 C7 -4.2610 2.7210 0.3101 C.3 1 UNK -0.0409
17 C8 -4.3857 -0.0604 -0.7609 C.2 1 UNK 0.0859
18 C9 2.9849 -1.4201 -0.6072 C.3 1 UNK 0.0789
19 C10 3.4882 0.0052 -0.5106 C.ar 1 UNK 0.0091
20 C11 2.8713 0.9906 -1.2607 C.ar 1 UNK -0.0528
21 C12 4.5536 0.2892 0.3252 C.ar 1 UNK -0.0528
22 C13 3.3350 2.3031 -1.1720 C.ar 1 UNK -0.0613
23 C14 5.0171 1.6017 0.4141 C.ar 1 UNK -0.0613
24 C15 4.4078 2.6088 -0.3344 C.ar 1 UNK -0.0617
25 H 0.5138 -1.0900 -0.9720 H 1 UNK 0.1497
26 H1 3.6644 -3.3451 -0.4721 H 1 UNK 0.2005
27 H2 4.4553 -2.2750 0.5297 H 1 UNK 0.2005
28 H3 4.7748 -2.2770 -1.1050 H 1 UNK 0.2005
29 H4 -1.4141 -0.2246 2.4074 H 1 UNK 0.0644
30 H5 -0.1749 -2.3063 1.4279 H 1 UNK 0.0622
31 H6 -1.7867 3.2352 0.8634 H 1 UNK 0.0423
32 H7 -2.1968 2.2233 2.2754 H 1 UNK 0.0423
33 H8 -5.0924 2.2824 -0.2012 H 1 UNK 0.0275
34 H9 -3.8731 3.5321 -0.2700 H 1 UNK 0.0275
35 H10 -4.5808 3.0856 1.2639 H 1 UNK 0.0275
36 H11 2.5970 -1.5280 -1.5986 H 1 UNK 0.1002
37 H12 2.0779 0.7574 -1.8781 H 1 UNK 0.0622
38 H13 4.9998 -0.4608 0.8760 H 1 UNK 0.0622
39 H14 2.8844 3.0481 -1.7261 H 1 UNK 0.0618
40 H15 5.8109 1.8277 1.0337 H 1 UNK 0.0618
41 H16 4.7506 3.5800 -0.2685 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 1
2 1 13 1
3 2 11 2
4 3 15 2
5 4 17 ar
6 5 17 ar
7 6 9 1
8 6 11 am
9 6 12 1
10 7 10 1
11 7 15 am
12 8 18 1
13 9 10 1
14 10 11 1
15 12 14 2
16 12 17 1
17 13 14 1
18 14 16 1
19 15 18 1
20 18 19 1
21 19 20 ar
22 19 21 ar
23 20 22 ar
24 21 23 ar
25 22 24 ar
26 23 24 ar
27 7 25 1
28 8 26 1
29 8 27 1
30 8 28 1
31 9 29 1
32 10 30 1
33 13 31 1
34 13 32 1
35 16 33 1
36 16 34 1
37 16 35 1
38 18 36 1
39 20 37 1
40 21 38 1
41 22 39 1
42 23 40 1
43 24 41 1
@<TRIPOS>MOLECULE
FDBD00435
58 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -1.4228 0.4419 -0.0148 N.4 1 UNK 0.2514
2 N1 1.1795 1.6947 0.1172 N.4 1 UNK 0.2455
3 C -0.2439 -0.2971 0.4533 C.3 1 UNK 0.0104
4 C1 -1.2801 1.8731 0.2794 C.3 1 UNK 0.0104
5 C2 -2.6430 -0.0925 0.5865 C.3 1 UNK 0.0313
6 C3 1.0362 0.2633 -0.1762 C.3 1 UNK 0.0098
7 C4 0.0001 2.4343 -0.3489 C.3 1 UNK 0.0098
8 C5 2.3990 2.2286 -0.4861 C.3 1 UNK -0.0123
9 C6 -3.8658 0.7545 0.2663 C.ar 1 UNK 0.0048
10 C7 -2.8642 -1.5586 0.2446 C.ar 1 UNK 0.0048
11 C8 3.6211 1.5312 0.0338 C.2 1 UNK -0.0389
12 C9 -4.2038 1.7873 1.1171 C.ar 1 UNK -0.0529
13 C10 -3.5302 -2.3616 1.1482 C.ar 1 UNK -0.0529
14 C11 -4.6008 0.4646 -0.8652 C.ar 1 UNK -0.0529
15 C12 -2.3918 -2.0419 -0.9586 C.ar 1 UNK -0.0529
16 C13 -5.3250 2.5636 0.8239 C.ar 1 UNK -0.0613
17 C14 -3.7326 -3.7057 0.8350 C.ar 1 UNK -0.0613
18 C15 -5.7220 1.2410 -1.1586 C.ar 1 UNK -0.0613
19 C16 -2.5942 -3.3860 -1.2718 C.ar 1 UNK -0.0613
20 C17 4.4797 0.8651 -0.7545 C.2 1 UNK -0.0536
21 C18 -6.0841 2.2904 -0.3140 C.ar 1 UNK -0.0617
22 C19 -3.2646 -4.2179 -0.3750 C.ar 1 UNK -0.0617
23 C20 5.6994 0.1803 -0.2947 C.ar 1 UNK -0.0251
24 C21 5.8213 -0.1663 1.0419 C.ar 1 UNK -0.0546
25 C22 6.7032 -0.1057 -1.2066 C.ar 1 UNK -0.0546
26 C23 6.9765 -0.8155 1.4775 C.ar 1 UNK -0.0612
27 C24 7.8583 -0.7551 -0.7710 C.ar 1 UNK -0.0612
28 C25 7.9949 -1.1099 0.5711 C.ar 1 UNK -0.0617
29 H -1.4938 0.3269 -1.0258 H 1 UNK 0.2048
30 H1 1.2519 1.8098 1.1281 H 1 UNK 0.2041
31 H2 -0.3457 -1.3273 0.1828 H 1 UNK 0.0868
32 H3 -0.1758 -0.1956 1.5163 H 1 UNK 0.0868
33 H4 -1.2396 2.0107 1.3397 H 1 UNK 0.0868
34 H5 -2.1199 2.3927 -0.1325 H 1 UNK 0.0868
35 H6 -2.5002 -0.0409 1.6457 H 1 UNK 0.0958
36 H7 1.8804 -0.2619 0.2194 H 1 UNK 0.0868
37 H8 0.9807 0.1351 -1.2370 H 1 UNK 0.0868
38 H9 -0.0669 2.3521 -1.4136 H 1 UNK 0.0868
39 H10 0.1025 3.4592 -0.0592 H 1 UNK 0.0868
40 H11 2.4711 3.2718 -0.2592 H 1 UNK 0.0861
41 H12 2.3471 2.0711 -1.5432 H 1 UNK 0.0861
42 H13 3.8112 1.5651 1.0476 H 1 UNK 0.0625
43 H14 -3.6362 1.9821 1.9567 H 1 UNK 0.0622
44 H15 -3.8729 -1.9739 2.0411 H 1 UNK 0.0622
45 H16 -4.3255 -0.3139 -1.4842 H 1 UNK 0.0622
46 H17 -1.8969 -1.4190 -1.6159 H 1 UNK 0.0622
47 H18 -5.5929 3.3400 1.4488 H 1 UNK 0.0618
48 H19 -4.2286 -4.3211 1.4985 H 1 UNK 0.0618
49 H20 -6.2836 1.0390 -2.0005 H 1 UNK 0.0618
50 H21 -2.2479 -3.7650 -2.1671 H 1 UNK 0.0618
51 H22 4.2678 0.8302 -1.7639 H 1 UNK 0.0622
52 H23 -6.9136 2.8647 -0.5310 H 1 UNK 0.0618
53 H24 -3.4143 -5.2123 -0.6068 H 1 UNK 0.0618
54 H25 5.0647 0.0538 1.7083 H 1 UNK 0.0623
55 H26 6.5971 0.1593 -2.1983 H 1 UNK 0.0623
56 H27 7.0776 -1.0780 2.4704 H 1 UNK 0.0618
57 H28 8.6118 -0.9731 -1.4416 H 1 UNK 0.0618
58 H29 8.8495 -1.5903 0.8934 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 1
2 1 4 1
3 1 5 1
4 2 6 1
5 2 7 1
6 2 8 1
7 3 6 1
8 4 7 1
9 5 9 1
10 5 10 1
11 8 11 1
12 9 12 ar
13 9 14 ar
14 10 13 ar
15 10 15 ar
16 11 20 2
17 12 16 ar
18 13 17 ar
19 14 18 ar
20 15 19 ar
21 16 21 ar
22 17 22 ar
23 18 21 ar
24 19 22 ar
25 20 23 1
26 23 24 ar
27 23 25 ar
28 24 26 ar
29 25 27 ar
30 26 28 ar
31 27 28 ar
32 1 29 1
33 2 30 1
34 3 31 1
35 3 32 1
36 4 33 1
37 4 34 1
38 5 35 1
39 6 36 1
40 6 37 1
41 7 38 1
42 7 39 1
43 8 40 1
44 8 41 1
45 11 42 1
46 12 43 1
47 13 44 1
48 14 45 1
49 15 46 1
50 16 47 1
51 17 48 1
52 18 49 1
53 19 50 1
54 20 51 1
55 21 52 1
56 22 53 1
57 24 54 1
58 25 55 1
59 26 56 1
60 27 57 1
61 28 58 1
@<TRIPOS>MOLECULE
FDBD00436
134 138 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 5.4175 -14.7793 0.8204 C.3 1 UNK 0.1795
2 H 6.0631 -15.0003 1.6446 H 1 UNK 0.0927
3 O 6.1599 -14.2530 -0.2840 O.3 1 UNK -0.3406
4 C1 6.9633 -13.1421 0.1241 C.3 1 UNK 0.1268
5 H1 6.3566 -12.4152 0.6225 H 1 UNK 0.0656
6 C2 7.6076 -12.5230 -1.1348 C.3 1 UNK 0.1907
7 H2 8.1479 -13.2982 -1.6368 H 1 UNK 0.0743
8 C3 6.5320 -11.9524 -2.0147 C.2 1 UNK 0.3869
9 O1 6.6115 -12.1659 -3.2533 O.co2 1 UNK -0.2433
10 O2 5.5992 -11.2990 -1.4736 O.co2 1 UNK -0.2433
11 O3 8.5171 -11.4678 -0.8003 O.3 1 UNK -0.3313
12 C4 9.5807 -11.9429 0.0340 C.3 1 UNK 0.1890
13 H3 10.0827 -12.7576 -0.4447 H 1 UNK 0.0938
14 O4 10.4940 -10.8680 0.2623 O.3 1 UNK -0.3401
15 C5 11.1923 -10.5510 -0.9463 C.3 1 UNK 0.1201
16 H4 10.5414 -10.6614 -1.7883 H 1 UNK 0.0651
17 C6 11.6786 -9.0895 -0.8541 C.3 1 UNK 0.1158
18 H5 11.5917 -8.7671 0.1625 H 1 UNK 0.0648
19 C7 10.8007 -8.1980 -1.7503 C.3 1 UNK 0.1035
20 H6 11.4256 -7.7083 -2.4676 H 1 UNK 0.0610
21 H7 10.0735 -8.8060 -2.2467 H 1 UNK 0.0610
22 O5 10.1282 -7.2036 -0.9684 O.3 1 UNK -0.2520
23 S 8.9403 -7.8462 -0.0316 S.3 1 UNK -0.0008
24 O6 8.0961 -6.7665 0.4611 O.3 1 UNK -0.2682
25 O7 9.5121 -8.5392 1.1063 O.2 1 UNK -0.3452
26 O8 8.1255 -8.7574 -0.8115 O.2 1 UNK -0.3452
27 O9 13.0553 -8.9718 -1.2237 O.3 1 UNK -0.3413
28 C8 13.8703 -9.6594 -0.2666 C.3 1 UNK 0.1796
29 H8 13.7062 -9.2043 0.6878 H 1 UNK 0.0927
30 O10 15.2502 -9.5275 -0.6151 O.3 1 UNK -0.3406
31 C9 15.9017 -8.6402 0.2985 C.3 1 UNK 0.1269
32 H9 15.4359 -8.7552 1.2549 H 1 UNK 0.0656
33 C10 15.7607 -7.1539 -0.0985 C.3 1 UNK 0.1907
34 H10 16.1870 -7.0541 -1.0748 H 1 UNK 0.0743
35 C11 14.3259 -6.7149 -0.1434 C.2 1 UNK 0.3869
36 O11 13.6142 -6.8864 0.8830 O.co2 1 UNK -0.2433
37 O12 13.9043 -6.1986 -1.2121 O.co2 1 UNK -0.2433
38 O13 16.4440 -6.3237 0.8508 O.3 1 UNK -0.3312
39 C12 17.8535 -6.5921 0.8816 C.3 1 UNK 0.1915
40 H11 18.2917 -5.9464 1.6137 H 1 UNK 0.0939
41 O14 18.4726 -6.2960 -0.3761 O.3 1 UNK -0.3401
42 C13 19.8657 -6.0445 -0.1697 C.3 1 UNK 0.1176
43 H12 20.1152 -6.4948 0.7683 H 1 UNK 0.0650
44 C14 20.1638 -4.5310 -0.1101 C.3 1 UNK 0.1158
45 H13 19.9639 -4.1043 -1.0707 H 1 UNK 0.0648
46 C15 19.2603 -3.8489 0.9330 C.3 1 UNK 0.1035
47 H14 19.2047 -4.4433 1.8210 H 1 UNK 0.0610
48 H15 19.6615 -2.8906 1.1893 H 1 UNK 0.0610
49 O15 17.9600 -3.6924 0.3590 O.3 1 UNK -0.2520
50 S1 16.8683 -3.2284 1.4841 S.3 1 UNK -0.0008
51 O16 15.5374 -3.2636 0.8865 O.3 1 UNK -0.2682
52 O17 17.1644 -1.8796 1.9266 O.2 1 UNK -0.3452
53 O18 16.9046 -4.1337 2.6167 O.2 1 UNK -0.3452
54 O19 21.5421 -4.3149 0.2216 O.3 1 UNK -0.3414
55 C16 22.4005 -4.8448 -0.8012 C.3 1 UNK 0.1786
56 H16 22.1616 -4.3722 -1.7310 H 1 UNK 0.0927
57 O20 23.7695 -4.5917 -0.4685 O.3 1 UNK -0.3528
58 C17 24.0168 -3.1827 -0.4503 C.3 1 UNK 0.0395
59 H17 23.8075 -2.7714 -1.4157 H 1 UNK 0.0525
60 H18 23.3860 -2.7193 0.2792 H 1 UNK 0.0525
61 H19 25.0418 -3.0037 -0.2009 H 1 UNK 0.0525
62 C18 22.1921 -6.3674 -0.9153 C.3 1 UNK 0.1098
63 H20 22.4093 -6.8077 0.0354 H 1 UNK 0.0555
64 N 23.1144 -6.9672 -1.8879 N.3 1 UNK -0.1572
65 H21 23.7387 -6.2495 -2.2560 H 1 UNK 0.1507
66 S2 23.9858 -8.1192 -1.1422 S.3 1 UNK 0.1794
67 O21 23.0896 -9.1638 -0.6119 O.3 1 UNK -0.0321
68 O22 24.7345 -7.5302 -0.0485 O.2 1 UNK -0.1275
69 O23 24.9088 -8.7126 -2.0896 O.2 1 UNK -0.1275
70 C19 20.7284 -6.6721 -1.2774 C.3 1 UNK 0.1055
71 H22 20.4690 -6.2805 -2.2388 H 1 UNK 0.0638
72 O24 20.5341 -8.0882 -1.2943 O.3 1 UNK -0.3874
73 H23 20.7659 -8.4567 -0.4275 H 1 UNK 0.2100
74 C20 18.1244 -8.0533 1.3038 C.3 1 UNK 0.1644
75 H24 17.7471 -8.2137 2.2922 H 1 UNK 0.0698
76 O25 19.5322 -8.3214 1.3454 O.3 1 UNK -0.2435
77 S3 19.8760 -9.8499 1.8069 S.3 1 UNK -0.0004
78 O26 19.5902 -10.7777 0.7137 O.3 1 UNK -0.2682
79 O27 19.0832 -10.2117 2.9663 O.2 1 UNK -0.3452
80 O28 21.2831 -9.9462 2.1420 O.2 1 UNK -0.3452
81 C21 17.3947 -9.0045 0.3353 C.3 1 UNK 0.1174
82 H25 17.5118 -10.0094 0.6838 H 1 UNK 0.0649
83 O29 17.9558 -8.9314 -0.9784 O.3 1 UNK -0.3863
84 H26 17.8630 -8.0282 -1.3198 H 1 UNK 0.2100
85 C22 13.4743 -11.1472 -0.1211 C.3 1 UNK 0.1124
86 H27 13.0580 -11.3079 0.8514 H 1 UNK 0.0556
87 N1 14.6613 -12.0077 -0.2290 N.3 1 UNK -0.1571
88 H28 15.3731 -11.5358 -0.7867 H 1 UNK 0.1507
89 S4 15.2509 -12.3123 1.2553 S.3 1 UNK 0.1794
90 O30 16.3992 -13.2387 1.1387 O.3 1 UNK -0.0321
91 O31 14.2216 -12.9296 2.0696 O.2 1 UNK -0.1275
92 O32 15.6949 -11.0832 1.8831 O.2 1 UNK -0.1275
93 C23 12.3828 -11.5163 -1.1495 C.3 1 UNK 0.1359
94 H29 12.8058 -11.4311 -2.1286 H 1 UNK 0.0664
95 O33 11.9189 -12.8665 -1.0094 O.3 1 UNK -0.2468
96 S5 12.9726 -14.0223 -1.5126 S.3 1 UNK -0.0005
97 O34 13.7431 -14.5309 -0.3780 O.3 1 UNK -0.2682
98 O35 13.8670 -13.5046 -2.5306 O.2 1 UNK -0.3452
99 O36 12.2084 -15.1212 -2.0685 O.2 1 UNK -0.3452
100 C24 9.0110 -12.4296 1.3793 C.3 1 UNK 0.1342
101 H30 8.4801 -11.6353 1.8612 H 1 UNK 0.0671
102 O37 10.0735 -12.8450 2.2413 O.3 1 UNK -0.3841
103 H31 10.5676 -13.5662 1.8210 H 1 UNK 0.2101
104 C25 8.0583 -13.6081 1.1052 C.3 1 UNK 0.1149
105 H32 7.6140 -13.9305 2.0237 H 1 UNK 0.0648
106 O38 8.7800 -14.7072 0.5393 O.3 1 UNK -0.3864
107 H33 9.1891 -14.4299 -0.2953 H 1 UNK 0.2100
108 O39 4.4654 -13.8033 1.2814 O.3 1 UNK -0.3414
109 C26 3.2462 -13.8005 0.5164 C.3 1 UNK 0.1154
110 H34 2.5811 -14.4908 0.9918 H 1 UNK 0.0648
111 C27 2.6438 -12.3827 0.5243 C.3 1 UNK 0.1035
112 H35 3.4199 -11.6817 0.7503 H 1 UNK 0.0610
113 H36 2.2227 -12.1752 -0.4372 H 1 UNK 0.0610
114 O40 1.6201 -12.2704 1.5193 O.3 1 UNK -0.2520
115 S6 0.2719 -13.1201 1.1015 S.3 1 UNK -0.0008
116 O41 -0.8161 -12.7679 2.0152 O.3 1 UNK -0.2682
117 O42 -0.1236 -12.7937 -0.2552 O.2 1 UNK -0.3452
118 O43 0.5274 -14.5433 1.2039 O.2 1 UNK -0.3452
119 C28 3.4026 -14.3249 -0.9260 C.3 1 UNK 0.1111
120 H37 4.1281 -13.7315 -1.4422 H 1 UNK 0.0646
121 O44 2.1495 -14.2466 -1.6107 O.3 1 UNK -0.3865
122 H38 1.4914 -14.7844 -1.1431 H 1 UNK 0.2100
123 C29 3.8520 -15.8008 -0.8762 C.3 1 UNK 0.1052
124 H39 2.9790 -16.4152 -0.8028 H 1 UNK 0.0638
125 O45 4.5711 -16.1201 -2.0687 O.3 1 UNK -0.3874
126 H40 5.3609 -15.5603 -2.1297 H 1 UNK 0.2100
127 C30 4.7325 -16.0820 0.3611 C.3 1 UNK 0.1099
128 H41 5.4827 -16.8000 0.1029 H 1 UNK 0.0555
129 N2 3.9056 -16.6229 1.4490 N.3 1 UNK -0.1572
130 H42 2.9625 -16.2403 1.3813 H 1 UNK 0.1507
131 S7 3.8423 -18.2431 1.3303 S.3 1 UNK 0.1794
132 O46 5.2042 -18.8055 1.4700 O.3 1 UNK -0.0321
133 O47 3.2912 -18.6295 0.0456 O.2 1 UNK -0.1275
134 O48 2.9992 -18.7652 2.3874 O.2 1 UNK -0.1275
@<TRIPOS>BOND
1 1 127 1
2 1 108 1
3 3 1 1
4 127 123 1
5 127 129 1
6 108 109 1
7 123 119 1
8 123 125 1
9 109 119 1
10 109 111 1
11 119 121 1
12 129 131 1
13 111 114 1
14 114 115 1
15 12 100 1
16 12 11 1
17 14 12 1
18 100 104 1
19 100 102 1
20 11 6 1
21 104 4 1
22 104 106 1
23 6 4 1
24 6 8 1
25 4 3 1
26 8 10 ar
27 8 9 ar
28 28 85 1
29 28 27 1
30 30 28 1
31 85 93 1
32 85 87 1
33 27 17 1
34 93 15 1
35 93 95 1
36 17 15 1
37 17 19 1
38 15 14 1
39 87 89 1
40 95 96 1
41 19 22 1
42 22 23 1
43 39 74 1
44 39 38 1
45 41 39 1
46 74 81 1
47 74 76 1
48 38 33 1
49 81 31 1
50 81 83 1
51 33 31 1
52 33 35 1
53 31 30 1
54 76 77 1
55 35 37 ar
56 35 36 ar
57 62 55 1
58 54 55 1
59 55 57 1
60 70 62 1
61 62 64 1
62 44 54 1
63 42 70 1
64 70 72 1
65 42 44 1
66 44 46 1
67 42 41 1
68 57 58 1
69 64 66 1
70 46 49 1
71 49 50 1
72 115 118 2
73 115 117 2
74 115 116 1
75 131 134 2
76 131 133 2
77 131 132 1
78 23 26 2
79 23 25 2
80 23 24 1
81 89 92 2
82 89 91 2
83 89 90 1
84 50 53 2
85 50 52 2
86 50 51 1
87 66 69 2
88 66 68 2
89 66 67 1
90 77 80 2
91 77 79 2
92 77 78 1
93 96 99 2
94 96 98 2
95 96 97 1
96 1 2 1
97 127 128 1
98 123 124 1
99 109 110 1
100 119 120 1
101 129 130 1
102 125 126 1
103 121 122 1
104 111 113 1
105 111 112 1
106 12 13 1
107 100 101 1
108 104 105 1
109 6 7 1
110 4 5 1
111 102 103 1
112 106 107 1
113 28 29 1
114 85 86 1
115 93 94 1
116 17 18 1
117 15 16 1
118 87 88 1
119 19 21 1
120 19 20 1
121 39 40 1
122 74 75 1
123 81 82 1
124 33 34 1
125 31 32 1
126 83 84 1
127 55 56 1
128 62 63 1
129 70 71 1
130 44 45 1
131 42 43 1
132 64 65 1
133 72 73 1
134 46 48 1
135 46 47 1
136 58 61 1
137 58 60 1
138 58 59 1
@<TRIPOS>MOLECULE
FDBD00437
119 127 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -1.9136 -2.1307 -1.3508 C.ar 1 UNK 0.0017
2 C1 -1.2285 -0.4112 0.7979 C.ar 1 UNK -0.0479
3 C2 -0.9700 -2.4992 -0.3931 C.ar 1 UNK 0.0373
4 C3 4.0493 -2.1029 2.2289 C.3 1 UNK -0.0127
5 C4 3.9614 -1.5077 -0.1480 C.2 1 UNK -0.0680
6 C5 4.6637 -1.5143 0.9887 C.2 1 UNK -0.0425
7 C6 -0.6061 -1.6469 0.6326 C.ar 1 UNK -0.0122
8 C7 0.5222 -2.3025 1.4226 C.3 1 UNK 0.0676
9 C8 0.3924 -2.1779 2.9512 C.3 1 UNK 0.0042
10 N 2.6595 -1.6244 2.3353 N.4 1 UNK 0.2416
11 C9 1.8527 -2.1562 3.4480 C.3 1 UNK -0.0302
12 C10 2.5827 -2.1163 -0.1693 C.3 1 UNK 0.0726
13 O 2.5188 -4.4187 2.0667 O.3 1 UNK -0.3733
14 C11 0.4609 -3.7862 0.9281 C.3 1 UNK 0.0810
15 C12 1.8535 -1.5889 1.1001 C.3 1 UNK 0.0041
16 C13 1.8312 -1.6889 -1.4507 C.3 1 UNK -0.0380
17 C14 1.7844 -0.1586 -1.6311 C.3 1 UNK -0.0642
18 C15 2.6913 -3.6664 -0.2410 C.3 1 UNK 0.1580
19 O1 4.0387 -4.1662 -0.2868 O.3 1 UNK -0.4569
20 C16 6.0294 -4.4744 -1.5763 C.3 1 UNK 0.0332
21 C17 4.6101 -3.9967 -1.4843 C.2 1 UNK 0.3043
22 O2 4.0492 -3.4988 -2.4482 O.2 1 UNK -0.2512
23 C18 1.8566 -4.4422 0.8007 C.3 1 UNK 0.2198
24 C19 1.7687 -5.9001 0.4160 C.2 1 UNK 0.3446
25 C20 2.7970 -7.8729 -0.1837 C.3 1 UNK 0.0818
26 O3 0.7000 -6.4878 0.3415 O.2 1 UNK -0.2474
27 O4 2.9448 -6.4933 0.1779 O.3 1 UNK -0.4658
28 N1 -0.3032 -3.6635 -0.3135 N.pl3 1 UNK -0.3251
29 C21 -0.2677 -4.6242 -1.4007 C.3 1 UNK 0.0011
30 C22 -4.3284 1.1595 0.2764 C.3 1 UNK 0.0420
31 C23 -7.2588 -0.8508 0.6038 C.3 1 UNK -0.0378
32 C24 -7.7346 1.8987 1.2119 C.3 1 UNK -0.0523
33 C25 -8.7618 0.9508 1.2801 C.3 1 UNK -0.0611
34 C26 -6.2402 0.1002 0.5374 C.3 1 UNK 0.0470
35 C27 -4.9455 5.8044 -1.7922 C.3 1 UNK -0.0024
36 C28 -2.6693 4.6579 -1.8684 C.3 1 UNK -0.0113
37 C29 -6.4735 1.4378 0.8329 C.3 1 UNK 0.0033
38 N2 -4.9436 -0.0395 0.2091 N.4 1 UNK -0.3565
39 C30 -4.8189 3.3539 -1.9281 C.3 1 UNK -0.0288
40 C31 -5.2691 2.1185 0.6715 C.3 1 UNK -0.0127
41 C32 -5.0602 3.6174 0.8897 C.3 1 UNK 0.0150
42 C33 -2.6558 2.1033 -1.3806 C.3 1 UNK -0.0197
43 C34 -8.5282 -0.3984 0.9815 C.3 1 UNK -0.0598
44 C35 -3.4134 3.4364 -1.3120 C.3 1 UNK 0.0037
45 N3 -5.5724 4.5168 -1.4318 N.4 1 UNK 0.2377
46 C36 -6.0065 4.4323 -0.0221 C.3 1 UNK -0.0276
47 C37 -3.4529 5.9002 -1.3922 C.3 1 UNK 0.1057
48 O5 -3.3564 5.9943 0.0319 O.3 1 UNK -0.3833
49 C38 -2.5175 -0.8726 -1.2216 C.ar 1 UNK 0.1265
50 O6 -3.4727 -0.4536 -2.1516 O.3 1 UNK -0.4947
51 C39 -3.8199 -1.4158 -3.1550 C.3 1 UNK 0.0788
52 C40 -2.8319 7.1706 -2.0072 C.3 1 UNK -0.0218
53 C41 -2.9037 7.1296 -3.5464 C.3 1 UNK -0.0625
54 C42 -2.1741 -0.0204 -0.1588 C.ar 1 UNK 0.0172
55 C43 -2.8381 1.3575 -0.0378 C.3 1 UNK 0.1362
56 C44 -2.1692 2.1647 1.0490 C.2 1 UNK 0.3235
57 C45 -0.3529 3.3545 1.8145 C.3 1 UNK 0.0817
58 O7 -0.9380 2.5954 0.7482 O.3 1 UNK -0.4670
59 O8 -2.7220 2.3958 2.1140 O.2 1 UNK -0.2494
60 H -2.1592 -2.7629 -2.1286 H 1 UNK 0.0673
61 H1 -1.0000 0.1969 1.5998 H 1 UNK 0.0625
62 H2 4.6047 -1.7922 3.0891 H 1 UNK 0.0861
63 H3 4.0657 -3.1714 2.1742 H 1 UNK 0.0861
64 H4 4.3594 -1.0897 -1.0035 H 1 UNK 0.0579
65 H5 5.6170 -1.1199 1.0154 H 1 UNK 0.0622
66 H6 -0.1355 -3.0151 3.3578 H 1 UNK 0.0328
67 H7 -0.1573 -1.3095 3.2489 H 1 UNK 0.0328
68 H8 2.8804 -0.6547 2.5616 H 1 UNK 0.2040
69 H9 1.9428 -1.5238 4.3064 H 1 UNK 0.0815
70 H10 2.1809 -3.1335 3.7344 H 1 UNK 0.0815
71 H11 2.6058 -3.5012 2.3691 H 1 UNK 0.2111
72 H12 -0.0055 -4.4632 1.6130 H 1 UNK 0.0546
73 H13 1.6653 -0.5743 0.8170 H 1 UNK 0.0870
74 H14 0.8283 -2.0582 -1.3985 H 1 UNK 0.0274
75 H15 2.3603 -2.0966 -2.2866 H 1 UNK 0.0274
76 H16 1.2600 0.2816 -0.8088 H 1 UNK 0.0230
77 H17 1.2788 0.0776 -2.5441 H 1 UNK 0.0230
78 H18 2.7819 0.2271 -1.6657 H 1 UNK 0.0230
79 H19 2.2411 -3.8682 -1.1905 H 1 UNK 0.0780
80 H20 6.3330 -4.8746 -0.6315 H 1 UNK 0.0342
81 H21 6.6655 -3.6545 -1.8373 H 1 UNK 0.0342
82 H22 6.1020 -5.2347 -2.3257 H 1 UNK 0.0342
83 H23 3.7616 -8.2999 -0.3630 H 1 UNK 0.0661
84 H24 2.2035 -7.9475 -1.0709 H 1 UNK 0.0661
85 H25 2.3157 -8.4008 0.6129 H 1 UNK 0.0661
86 H26 -0.9158 -4.2973 -2.1868 H 1 UNK 0.0428
87 H27 -0.5933 -5.5789 -1.0438 H 1 UNK 0.0428
88 H28 0.7322 -4.7046 -1.7731 H 1 UNK 0.0428
89 H29 -7.0840 -1.8439 0.3841 H 1 UNK 0.0638
90 H30 -7.9022 2.8930 1.4318 H 1 UNK 0.0624
91 H31 -9.7099 1.2512 1.5557 H 1 UNK 0.0618
92 H32 -5.4790 6.5901 -1.2993 H 1 UNK 0.0843
93 H33 -4.9909 5.8882 -2.8579 H 1 UNK 0.0843
94 H34 -1.6683 4.6848 -1.4913 H 1 UNK 0.0299
95 H35 -2.6100 4.6226 -2.9362 H 1 UNK 0.0299
96 H36 -4.5097 -0.8868 -0.0419 H 1 UNK 0.1656
97 H37 -5.3004 2.4473 -1.6261 H 1 UNK 0.0817
98 H38 -4.7693 3.3576 -2.9969 H 1 UNK 0.0817
99 H39 -4.0460 3.8691 0.6598 H 1 UNK 0.0366
100 H40 -5.2751 3.8525 1.9112 H 1 UNK 0.0366
101 H41 -1.6158 2.2889 -1.5507 H 1 UNK 0.0287
102 H42 -3.0393 1.5077 -2.1826 H 1 UNK 0.0287
103 H43 -9.3079 -1.0719 1.0413 H 1 UNK 0.0618
104 H44 -3.4967 3.6011 -0.2580 H 1 UNK 0.0354
105 H45 -6.4541 4.4830 -1.9435 H 1 UNK 0.2035
106 H46 -6.9730 3.9738 0.0036 H 1 UNK 0.0818
107 H47 -6.0094 5.4328 0.3571 H 1 UNK 0.0818
108 H48 -3.7433 5.2015 0.4353 H 1 UNK 0.2104
109 H49 -4.5537 -0.9973 -3.8117 H 1 UNK 0.0660
110 H50 -4.2184 -2.2915 -2.6867 H 1 UNK 0.0660
111 H51 -2.9469 -1.6771 -3.7158 H 1 UNK 0.0660
112 H52 -1.8075 7.2405 -1.7062 H 1 UNK 0.0292
113 H53 -3.3822 8.0210 -1.6623 H 1 UNK 0.0292
114 H54 -2.3570 6.2832 -3.9065 H 1 UNK 0.0231
115 H55 -2.4783 8.0258 -3.9473 H 1 UNK 0.0231
116 H56 -3.9256 7.0513 -3.8538 H 1 UNK 0.0231
117 H57 0.6267 3.6756 1.5279 H 1 UNK 0.0661
118 H58 -0.2862 2.7450 2.6914 H 1 UNK 0.0661
119 H59 -0.9626 4.2095 2.0199 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 3 ar
2 2 7 ar
3 54 2 ar
4 7 3 ar
5 3 28 1
6 4 6 1
7 10 4 1
8 5 6 2
9 7 8 1
10 8 9 1
11 8 15 1
12 10 11 1
13 9 11 1
14 12 5 1
15 12 16 1
16 8 14 1
17 14 23 1
18 28 14 1
19 15 10 1
20 15 12 1
21 16 17 1
22 12 18 1
23 18 19 1
24 19 21 1
25 21 20 1
26 21 22 2
27 23 13 1
28 23 18 1
29 23 24 1
30 24 26 2
31 24 27 1
32 27 25 1
33 28 29 1
34 55 30 1
35 34 31 1
36 32 33 1
37 37 32 1
38 33 43 1
39 37 34 1
40 38 34 1
41 45 35 1
42 47 35 1
43 36 47 1
44 40 37 1
45 30 38 1
46 30 40 1
47 40 41 1
48 31 43 1
49 44 36 1
50 44 39 1
51 42 44 1
52 39 45 1
53 45 46 1
54 41 46 1
55 47 48 1
56 47 52 1
57 49 1 ar
58 49 50 1
59 50 51 1
60 52 53 1
61 54 49 ar
62 55 42 1
63 55 54 1
64 55 56 1
65 56 58 1
66 56 59 2
67 58 57 1
68 1 60 1
69 2 61 1
70 4 62 1
71 4 63 1
72 5 64 1
73 6 65 1
74 9 66 1
75 9 67 1
76 10 68 1
77 11 69 1
78 11 70 1
79 13 71 1
80 14 72 1
81 15 73 1
82 16 74 1
83 16 75 1
84 17 76 1
85 17 77 1
86 17 78 1
87 18 79 1
88 20 80 1
89 20 81 1
90 20 82 1
91 25 83 1
92 25 84 1
93 25 85 1
94 29 86 1
95 29 87 1
96 29 88 1
97 31 89 1
98 32 90 1
99 33 91 1
100 35 92 1
101 35 93 1
102 36 94 1
103 36 95 1
104 38 96 1
105 39 97 1
106 39 98 1
107 41 99 1
108 41 100 1
109 42 101 1
110 42 102 1
111 43 103 1
112 44 104 1
113 45 105 1
114 46 106 1
115 46 107 1
116 48 108 1
117 51 109 1
118 51 110 1
119 51 111 1
120 52 112 1
121 52 113 1
122 53 114 1
123 53 115 1
124 53 116 1
125 57 117 1
126 57 118 1
127 57 119 1
@<TRIPOS>MOLECULE
FDBD00438
41 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.3581 1.4556 0.6931 O.3 1 UNK -0.4886
2 O1 2.7841 2.1026 1.9563 O.3 1 UNK -0.3831
3 N 3.0013 -0.4295 -0.7358 N.4 1 UNK 0.2307
4 C 2.7506 1.6406 0.6030 C.3 1 UNK 0.1285
5 C1 2.9583 0.1243 0.6107 C.3 1 UNK -0.0035
6 C2 3.2559 -1.8633 -0.7016 C.3 1 UNK -0.0283
7 C3 1.4257 2.0654 -0.0264 C.3 1 UNK 0.1204
8 C4 3.2867 -2.4291 -2.1186 C.3 1 UNK -0.0219
9 C5 2.1840 -2.5496 0.1392 C.3 1 UNK -0.0219
10 C6 -0.7847 1.1880 -0.0057 C.ar 1 UNK 0.1283
11 C7 -1.6137 0.1069 0.3355 C.ar 1 UNK 0.0238
12 C8 -2.7871 -0.1304 -0.4193 C.ar 1 UNK -0.0144
13 C9 -1.1076 2.0229 -1.0758 C.ar 1 UNK -0.0193
14 C10 -1.3042 -0.7438 1.4092 C.ar 1 UNK -0.0505
15 C11 -3.0970 0.7205 -1.4929 C.ar 1 UNK -0.0538
16 C12 -2.2617 1.7898 -1.8178 C.ar 1 UNK -0.0577
17 C13 -3.6163 -1.2112 -0.0783 C.ar 1 UNK -0.0539
18 C14 -2.1393 -1.8132 1.7338 C.ar 1 UNK -0.0611
19 C15 -3.2932 -2.0465 0.9914 C.ar 1 UNK -0.0612
20 H 3.6220 1.8386 2.3674 H 1 UNK 0.2102
21 H1 3.7453 0.0291 -1.2617 H 1 UNK 0.2017
22 H2 2.0982 -0.2700 -1.1822 H 1 UNK 0.2017
23 H3 3.5307 2.0696 0.0095 H 1 UNK 0.0681
24 H4 3.8824 -0.0949 1.1036 H 1 UNK 0.0841
25 H5 2.1303 -0.3192 1.1232 H 1 UNK 0.0841
26 H6 4.2110 -2.0456 -0.2551 H 1 UNK 0.0845
27 H7 1.3298 3.1300 0.0219 H 1 UNK 0.0725
28 H8 1.3953 1.7581 -1.0509 H 1 UNK 0.0725
29 H9 2.3414 -2.2604 -2.5906 H 1 UNK 0.0284
30 H10 3.4829 -3.4802 -2.0788 H 1 UNK 0.0284
31 H11 4.0574 -1.9434 -2.6799 H 1 UNK 0.0284
32 H12 1.2226 -2.3750 -0.2968 H 1 UNK 0.0284
33 H13 2.2022 -2.1533 1.1330 H 1 UNK 0.0284
34 H14 2.3753 -3.6019 0.1713 H 1 UNK 0.0284
35 H15 -0.4903 2.8138 -1.3173 H 1 UNK 0.0654
36 H16 -0.4502 -0.5761 1.9638 H 1 UNK 0.0625
37 H17 -3.9513 0.5531 -2.0471 H 1 UNK 0.0624
38 H18 -2.4998 2.4083 -2.6089 H 1 UNK 0.0619
39 H19 -4.4735 -1.3894 -0.6246 H 1 UNK 0.0624
40 H20 -1.9013 -2.4317 2.5249 H 1 UNK 0.0618
41 H21 -3.9102 -2.8379 1.2323 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 7 1
2 1 10 1
3 2 4 1
4 3 5 1
5 3 6 1
6 4 5 1
7 4 7 1
8 6 8 1
9 6 9 1
10 10 11 ar
11 10 13 ar
12 11 12 ar
13 11 14 ar
14 12 15 ar
15 12 17 ar
16 13 16 ar
17 14 18 ar
18 15 16 ar
19 17 19 ar
20 18 19 ar
21 2 20 1
22 3 21 1
23 3 22 1
24 4 23 1
25 5 24 1
26 5 25 1
27 6 26 1
28 7 27 1
29 7 28 1
30 8 29 1
31 8 30 1
32 8 31 1
33 9 32 1
34 9 33 1
35 9 34 1
36 13 35 1
37 14 36 1
38 15 37 1
39 16 38 1
40 17 39 1
41 18 40 1
42 19 41 1
@<TRIPOS>MOLECULE
FDBD00439
45 47 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O -1.0463 0.8401 0.1350 O.3 1 UNK -0.4605
2 C 0.1071 0.1633 0.1928 C.2 1 UNK 0.3171
3 C1 1.3304 0.9986 -0.0659 C.3 1 UNK 0.1044
4 O1 0.1841 -1.0313 0.4386 O.2 1 UNK -0.2501
5 C2 1.3081 1.5395 -1.5089 C.3 1 UNK 0.0612
6 O2 2.3803 2.4678 -1.6927 O.3 1 UNK -0.3939
7 C3 2.6208 0.2244 0.1949 C.ar 1 UNK -0.0315
8 C4 3.0113 -0.8107 -0.6595 C.ar 1 UNK -0.0577
9 C5 3.4141 0.5571 1.2958 C.ar 1 UNK -0.0577
10 C6 4.5958 -0.1459 1.5439 C.ar 1 UNK -0.0615
11 C7 4.9848 -1.1818 0.6907 C.ar 1 UNK -0.0617
12 C8 4.1926 -1.5142 -0.4113 C.ar 1 UNK -0.0615
13 C9 -3.7759 -1.6550 -0.7583 C.3 1 UNK -0.0173
14 C10 -2.3871 -0.9793 -0.8274 C.3 1 UNK 0.0277
15 C11 -3.9676 -2.2628 0.6459 C.3 1 UNK -0.0045
16 C12 -4.6068 -1.1293 1.4744 C.3 1 UNK -0.0045
17 C13 -4.7348 0.0478 0.4863 C.3 1 UNK -0.0173
18 C14 -3.4417 0.8939 0.5423 C.3 1 UNK 0.0277
19 C15 -2.1930 0.0043 0.3513 C.3 1 UNK 0.1133
20 N -4.8179 -0.6178 -0.8238 N.4 1 UNK 0.2376
21 C16 -4.6926 0.2933 -1.9740 C.3 1 UNK -0.0426
22 H 1.3109 1.8201 0.6194 H 1 UNK 0.0485
23 H1 0.3759 2.0327 -1.6894 H 1 UNK 0.0568
24 H2 1.4229 0.7257 -2.1940 H 1 UNK 0.0568
25 H3 2.2782 3.2066 -1.0725 H 1 UNK 0.2094
26 H4 2.4267 -1.0554 -1.4740 H 1 UNK 0.0621
27 H5 3.1272 1.3224 1.9259 H 1 UNK 0.0621
28 H6 5.1813 0.1000 2.3574 H 1 UNK 0.0618
29 H7 5.8573 -1.7015 0.8745 H 1 UNK 0.0618
30 H8 4.4800 -2.2791 -1.0417 H 1 UNK 0.0618
31 H9 -3.8393 -2.3740 -1.5482 H 1 UNK 0.0852
32 H10 -2.3041 -0.4423 -1.7492 H 1 UNK 0.0356
33 H11 -1.6344 -1.7375 -0.7678 H 1 UNK 0.0356
34 H12 -3.0263 -2.5523 1.0643 H 1 UNK 0.0322
35 H13 -4.5734 -3.1446 0.6280 H 1 UNK 0.0322
36 H14 -3.9792 -0.8638 2.2993 H 1 UNK 0.0322
37 H15 -5.5499 -1.4135 1.8924 H 1 UNK 0.0322
38 H16 -5.5650 0.6909 0.6914 H 1 UNK 0.0852
39 H17 -3.3827 1.3813 1.4930 H 1 UNK 0.0356
40 H18 -3.4711 1.6163 -0.2464 H 1 UNK 0.0356
41 H19 -2.0421 -0.5806 1.2345 H 1 UNK 0.0738
42 H20 -5.7420 -1.0160 -0.9909 H 1 UNK 0.2036
43 H21 -3.7479 0.7939 -1.9312 H 1 UNK 0.0778
44 H22 -5.4810 1.0161 -1.9440 H 1 UNK 0.0778
45 H23 -4.7579 -0.2682 -2.8825 H 1 UNK 0.0778
@<TRIPOS>BOND
1 1 2 1
2 2 4 2
3 2 3 1
4 3 5 1
5 3 7 1
6 5 6 1
7 7 9 ar
8 7 8 ar
9 8 12 ar
10 9 10 ar
11 10 11 ar
12 12 11 ar
13 13 14 1
14 20 13 1
15 13 15 1
16 16 15 1
17 17 16 1
18 17 20 1
19 18 17 1
20 19 18 1
21 19 1 1
22 19 14 1
23 20 21 1
24 3 22 1
25 5 23 1
26 5 24 1
27 6 25 1
28 8 26 1
29 9 27 1
30 10 28 1
31 11 29 1
32 12 30 1
33 13 31 1
34 14 32 1
35 14 33 1
36 15 34 1
37 15 35 1
38 16 36 1
39 16 37 1
40 17 38 1
41 18 39 1
42 18 40 1
43 19 41 1
44 20 42 1
45 21 43 1
46 21 44 1
47 21 45 1
@<TRIPOS>MOLECULE
FDBD00440
31 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.4894 1.6930 -0.5572 O.3 1 UNK -0.4560
2 O1 -3.0718 -2.9992 0.1443 O.co2 1 UNK -0.5492
3 O2 -1.3316 -1.9213 1.1169 O.co2 1 UNK -0.5492
4 C -2.7906 -0.6586 -0.3808 C.3 1 UNK 0.0209
5 C1 -1.9558 0.5466 -0.1083 C.ar 1 UNK -0.0356
6 C2 -0.6071 0.5557 -0.4640 C.ar 1 UNK -0.0155
7 C3 -2.8978 -1.0205 -1.8762 C.3 1 UNK -0.0532
8 C4 -2.5238 1.6650 0.5018 C.ar 1 UNK -0.0577
9 C5 0.1736 1.6835 -0.2097 C.ar 1 UNK 0.1287
10 C6 -2.3076 -1.8996 0.3782 C.2 1 UNK 0.0489
11 C7 -1.7433 2.7927 0.7561 C.ar 1 UNK -0.0580
12 C8 -0.3946 2.8019 0.4003 C.ar 1 UNK -0.0193
13 C9 2.2439 0.5724 -0.2527 C.ar 1 UNK 0.1284
14 C10 2.1204 -0.0032 0.9989 C.ar 1 UNK -0.0193
15 C11 3.1017 0.0582 -1.2081 C.ar 1 UNK -0.0193
16 C12 2.8809 -1.1315 1.3056 C.ar 1 UNK -0.0583
17 C13 3.8622 -1.0701 -0.9012 C.ar 1 UNK -0.0583
18 C14 3.7517 -1.6650 0.3558 C.ar 1 UNK -0.0615
19 H -3.7605 -0.3743 -0.0296 H 1 UNK 0.0406
20 H1 -0.1868 -0.2718 -0.9153 H 1 UNK 0.0657
21 H2 -1.9347 -1.3076 -2.2436 H 1 UNK 0.0239
22 H3 -3.2501 -0.1717 -2.4242 H 1 UNK 0.0239
23 H4 -3.5829 -1.8333 -1.9982 H 1 UNK 0.0239
24 H5 -3.5216 1.6581 0.7651 H 1 UNK 0.0621
25 H6 -2.1636 3.6201 1.2074 H 1 UNK 0.0619
26 H7 0.1829 3.6362 0.5884 H 1 UNK 0.0654
27 H8 1.4740 0.3969 1.6968 H 1 UNK 0.0654
28 H9 3.1781 0.5035 -2.1359 H 1 UNK 0.0654
29 H10 2.7992 -1.5716 2.2355 H 1 UNK 0.0619
30 H11 4.5066 -1.4648 -1.6040 H 1 UNK 0.0619
31 H12 4.3143 -2.4998 0.5828 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 1
2 1 13 1
3 2 10 ar
4 3 10 ar
5 4 5 1
6 4 7 1
7 4 10 1
8 5 6 ar
9 5 8 ar
10 6 9 ar
11 8 11 ar
12 9 12 ar
13 11 12 ar
14 13 14 ar
15 13 15 ar
16 14 16 ar
17 15 17 ar
18 16 18 ar
19 17 18 ar
20 4 19 1
21 6 20 1
22 7 21 1
23 7 22 1
24 7 23 1
25 8 24 1
26 11 25 1
27 12 26 1
28 14 27 1
29 15 28 1
30 16 29 1
31 17 30 1
32 18 31 1
@<TRIPOS>MOLECULE
FDBD00441
23 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -0.6943 -2.7291 -0.4532 Cl 1 UNK -0.0801
2 Cl1 -0.7006 2.7304 -0.4526 Cl 1 UNK -0.0801
3 N 2.8328 0.0005 -0.9266 N.pl3 1 UNK -0.2350
4 N1 0.5073 0.0020 -0.9263 N.pl3 1 UNK -0.2037
5 N2 1.7928 0.0018 1.0905 N.2 1 UNK -0.1140
6 C 3.9605 -0.0026 -0.0455 C.3 1 UNK 0.0920
7 C1 3.2689 0.0018 1.3238 C.3 1 UNK 0.1328
8 C2 1.6703 0.0019 -0.2155 C.cat 1 UNK 0.3695
9 C3 -0.7949 0.0004 -0.4146 C.ar 1 UNK 0.1283
10 C4 -1.4585 -1.2083 -0.1533 C.ar 1 UNK 0.0787
11 C5 -1.4612 1.2077 -0.1531 C.ar 1 UNK 0.0787
12 C6 -2.7567 -1.2098 0.3571 C.ar 1 UNK -0.0401
13 C7 -2.7595 1.2060 0.3572 C.ar 1 UNK -0.0401
14 C8 -3.4071 -0.0027 0.6123 C.ar 1 UNK -0.0588
15 H 2.8890 0.0015 -1.9095 H 1 UNK 0.2445
16 H1 0.5929 0.0033 -1.9071 H 1 UNK 0.2513
17 H2 4.5667 0.8686 -0.1814 H 1 UNK 0.0665
18 H3 4.6326 -0.8216 -0.1954 H 1 UNK 0.0665
19 H4 3.5500 -0.8703 1.8763 H 1 UNK 0.0723
20 H5 3.5583 0.8652 1.8857 H 1 UNK 0.0723
21 H6 -3.2359 -2.1041 0.5459 H 1 UNK 0.0633
22 H7 -3.2409 2.0991 0.5460 H 1 UNK 0.0633
23 H8 -4.3675 -0.0038 0.9899 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 10 1
2 2 11 1
3 3 6 1
4 3 8 1
5 4 8 1
6 4 9 1
7 5 7 1
8 5 8 2
9 6 7 1
10 9 10 ar
11 9 11 ar
12 10 12 ar
13 11 13 ar
14 12 14 ar
15 13 14 ar
16 3 15 1
17 4 16 1
18 6 17 1
19 6 18 1
20 7 19 1
21 7 20 1
22 12 21 1
23 13 22 1
24 14 23 1
@<TRIPOS>MOLECULE
FDBD00442
27 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.4282 2.2166 0.1150 S.O2 1 UNK 0.0739
2 S1 -2.5733 -0.3326 -1.4850 S.2 1 UNK -0.0345
3 O 1.1936 3.1892 -0.6559 O.2 1 UNK -0.1499
4 O1 0.0941 2.5246 1.5002 O.2 1 UNK -0.1499
5 N -1.0123 1.8559 -0.7588 N.pl3 1 UNK -0.1924
6 N1 -1.9298 0.3369 0.9034 N.ar 1 UNK -0.1245
7 N2 3.3852 -2.9402 -0.0293 N.pl3 1 UNK -0.3580
8 N3 -2.7042 -0.8032 1.0303 N.ar 1 UNK -0.1449
9 C 1.2962 0.7024 0.0726 C.ar 1 UNK 0.1087
10 C1 2.1816 0.4350 -0.9717 C.ar 1 UNK -0.0333
11 C2 1.1045 -0.2402 1.0829 C.ar 1 UNK -0.0333
12 C3 2.6833 -1.7172 0.0043 C.ar 1 UNK 0.0247
13 C4 2.8749 -0.7748 -1.0058 C.ar 1 UNK -0.0392
14 C5 1.7981 -1.4499 1.0487 C.ar 1 UNK -0.0392
15 C6 -1.7747 0.7033 -0.3607 C.ar 1 UNK 0.2006
16 C7 -3.1043 -1.2543 -0.1393 C.ar 1 UNK 0.1007
17 C8 -3.9412 -2.4518 -0.3509 C.3 1 UNK -0.0140
18 H -1.3050 2.4224 -1.5089 H 1 UNK 0.1758
19 H1 4.0100 -3.1291 -0.7663 H 1 UNK 0.1423
20 H2 3.2503 -3.6049 0.6843 H 1 UNK 0.1423
21 H3 2.3236 1.1323 -1.7191 H 1 UNK 0.0638
22 H4 0.4496 -0.0425 1.8556 H 1 UNK 0.0638
23 H5 3.5297 -0.9726 -1.7785 H 1 UNK 0.0636
24 H6 1.6564 -2.1472 1.7961 H 1 UNK 0.0636
25 H7 -4.1143 -2.5854 -1.3983 H 1 UNK 0.0298
26 H8 -4.8772 -2.3262 0.1521 H 1 UNK 0.0298
27 H9 -3.4387 -3.3117 0.0401 H 1 UNK 0.0298
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 5 1
4 1 9 1
5 2 15 ar
6 2 16 ar
7 5 15 1
8 6 8 ar
9 6 15 ar
10 7 12 1
11 8 16 ar
12 9 10 ar
13 9 11 ar
14 10 13 ar
15 11 14 ar
16 12 13 ar
17 12 14 ar
18 16 17 1
19 5 18 1
20 7 19 1
21 7 20 1
22 10 21 1
23 11 22 1
24 13 23 1
25 14 24 1
26 17 25 1
27 17 26 1
28 17 27 1
@<TRIPOS>MOLECULE
FDBD00443
46 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.9605 1.1415 -0.8877 O.3 1 UNK -0.4584
2 O1 0.4996 2.1021 0.0503 O.3 1 UNK -0.3185
3 O2 4.5840 0.9071 0.7310 O.2 1 UNK -0.2444
4 O3 -5.1669 -0.8327 -1.1520 O.2 1 UNK -0.2650
5 N -1.7504 1.6618 0.4012 N.ar 1 UNK -0.0989
6 N1 5.0487 -1.6737 0.0127 N.4 1 UNK 0.2289
7 N2 -1.6571 -0.7166 0.8853 N.ar 1 UNK -0.1176
8 N3 -3.6736 1.6743 -0.7294 N.ar 1 UNK -0.2933
9 N4 -3.5175 -1.9639 0.0192 N.ar 1 UNK -0.2536
10 N5 -1.7777 -2.9996 1.2258 N.pl3 1 UNK -0.2897
11 C 2.5998 -1.7041 -0.5363 C.3 1 UNK 0.0068
12 C1 3.9606 -0.9840 -0.6822 C.3 1 UNK 0.0766
13 C2 2.1210 -1.6960 0.9195 C.3 1 UNK -0.0570
14 C3 2.6043 -3.1413 -1.0707 C.3 1 UNK -0.0570
15 C4 3.9001 0.4493 -0.1755 C.2 1 UNK 0.3562
16 C5 -2.1930 0.3929 0.3702 C.ar 1 UNK 0.4821
17 C6 -0.5333 2.1639 1.0234 C.3 1 UNK 0.2633
18 C7 2.7894 2.5125 -0.5147 C.3 1 UNK 0.1161
19 C8 -3.3687 0.4061 -0.3219 C.ar 1 UNK 0.2530
20 C9 1.7277 2.6031 0.5644 C.3 1 UNK 0.0882
21 C10 -2.6740 2.4115 -0.2753 C.ar 1 UNK 0.2536
22 C11 -4.1090 -0.8215 -0.5344 C.ar 1 UNK 0.2913
23 C12 -2.3746 -1.8928 0.6770 C.ar 1 UNK 0.3555
24 H 5.1042 -2.6380 -0.3151 H 1 UNK 0.2003
25 H1 4.8699 -1.6657 1.0169 H 1 UNK 0.2003
26 H2 5.9303 -1.1980 -0.1794 H 1 UNK 0.2003
27 H3 -0.8071 -0.7042 1.3818 H 1 UNK 0.4627
28 H4 -4.4586 1.9715 -1.2439 H 1 UNK 0.1714
29 H5 -3.9620 -2.8363 -0.0840 H 1 UNK 0.1760
30 H6 -0.9252 -2.9100 1.7099 H 1 UNK 0.1493
31 H7 -2.2019 -3.8834 1.1355 H 1 UNK 0.1493
32 H8 1.9174 -1.1462 -1.1429 H 1 UNK 0.0356
33 H9 4.1659 -0.9901 -1.7323 H 1 UNK 0.0971
34 H10 2.8054 -2.2546 1.5232 H 1 UNK 0.0234
35 H11 1.1493 -2.1403 0.9779 H 1 UNK 0.0234
36 H12 2.0739 -0.6875 1.2739 H 1 UNK 0.0234
37 H13 3.2774 -3.7360 -0.4891 H 1 UNK 0.0234
38 H14 2.9209 -3.1408 -2.0928 H 1 UNK 0.0234
39 H15 1.6178 -3.5500 -1.0031 H 1 UNK 0.0234
40 H16 -0.6759 3.1756 1.3413 H 1 UNK 0.1378
41 H17 -0.2787 1.5775 1.8814 H 1 UNK 0.1378
42 H18 2.4827 3.0806 -1.3680 H 1 UNK 0.0721
43 H19 3.7140 2.9042 -0.1452 H 1 UNK 0.0721
44 H20 2.0262 2.0207 1.4109 H 1 UNK 0.0596
45 H21 1.6043 3.6226 0.8649 H 1 UNK 0.0596
46 H22 -2.5993 3.4313 -0.4146 H 1 UNK 0.1601
@<TRIPOS>BOND
1 1 15 1
2 1 18 1
3 2 17 1
4 2 20 1
5 3 15 2
6 4 22 2
7 5 16 ar
8 5 17 1
9 5 21 ar
10 6 12 1
11 7 16 ar
12 7 23 ar
13 8 19 ar
14 8 21 ar
15 9 22 ar
16 9 23 ar
17 10 23 1
18 11 12 1
19 11 13 1
20 11 14 1
21 12 15 1
22 16 19 ar
23 18 20 1
24 19 22 ar
25 6 24 1
26 6 25 1
27 6 26 1
28 7 27 1
29 8 28 1
30 9 29 1
31 10 30 1
32 10 31 1
33 11 32 1
34 12 33 1
35 13 34 1
36 13 35 1
37 13 36 1
38 14 37 1
39 14 38 1
40 14 39 1
41 17 40 1
42 17 41 1
43 18 42 1
44 18 43 1
45 20 44 1
46 20 45 1
47 21 46 1
@<TRIPOS>MOLECULE
FDBD00444
42 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.1450 1.0758 0.7395 S.3 1 UNK -0.1275
2 O -2.4726 -2.5628 -1.3604 O.2 1 UNK -0.2734
3 O1 -5.5579 1.0459 -1.0011 O.co2 1 UNK -0.5478
4 O2 -5.4510 -0.8213 0.3022 O.co2 1 UNK -0.5478
5 O3 1.5923 -1.0990 1.7172 O.2 1 UNK -0.2747
6 O4 4.7506 -1.7202 -1.2384 O.co2 1 UNK -0.5487
7 O5 3.7995 -2.8330 0.4910 O.co2 1 UNK -0.5487
8 N -2.7977 -0.8603 0.2415 N.am 1 UNK -0.2761
9 N1 0.2922 -1.4812 -0.1673 N.am 1 UNK -0.3010
10 C -1.7075 -0.6068 1.1881 C.3 1 UNK 0.1003
11 C1 -2.8666 1.5523 0.2115 C.3 1 UNK 0.0366
12 C2 -3.4214 0.2621 -0.4296 C.3 1 UNK 0.0807
13 C3 -0.9599 -1.7810 0.5415 C.3 1 UNK 0.1277
14 C4 -2.1875 -1.9099 -0.3822 C.2 1 UNK 0.2401
15 C5 -3.6292 2.0233 1.4574 C.3 1 UNK -0.0486
16 C6 -2.7772 2.6884 -0.8089 C.3 1 UNK -0.0486
17 C7 -4.9011 0.0773 -0.3171 C.2 1 UNK 0.0635
18 C8 1.4785 -1.1611 0.4944 C.2 1 UNK 0.2266
19 C9 2.6459 -0.8954 -0.4545 C.3 1 UNK 0.0998
20 C10 3.1430 0.5331 -0.2948 C.ar 1 UNK -0.0301
21 C11 3.7692 -1.9142 -0.3172 C.2 1 UNK 0.0579
22 C12 2.5864 1.5254 -1.0765 C.ar 1 UNK -0.0575
23 C13 4.1364 0.7956 0.6268 C.ar 1 UNK -0.0575
24 C14 3.0425 2.8356 -0.9304 C.ar 1 UNK -0.0615
25 C15 4.5926 2.1057 0.7731 C.ar 1 UNK -0.0615
26 C16 4.0456 3.1256 -0.0057 C.ar 1 UNK -0.0617
27 H 0.2941 -1.5073 -1.1515 H 1 UNK 0.1496
28 H1 -1.7489 -0.5917 2.2572 H 1 UNK 0.0640
29 H2 -3.2026 0.3306 -1.4747 H 1 UNK 0.0576
30 H3 -0.5706 -2.5800 1.1372 H 1 UNK 0.0622
31 H4 -3.6864 1.2223 2.1646 H 1 UNK 0.0244
32 H5 -4.6175 2.3239 1.1783 H 1 UNK 0.0244
33 H6 -3.1154 2.8521 1.8980 H 1 UNK 0.0244
34 H7 -2.2443 2.3505 -1.6731 H 1 UNK 0.0244
35 H8 -2.2614 3.5188 -0.3738 H 1 UNK 0.0244
36 H9 -3.7634 2.9906 -1.0935 H 1 UNK 0.0244
37 H10 2.2786 -1.0131 -1.4526 H 1 UNK 0.0504
38 H11 1.8446 1.3015 -1.7582 H 1 UNK 0.0621
39 H12 4.5353 0.0347 1.1986 H 1 UNK 0.0621
40 H13 2.6378 3.5902 -1.5064 H 1 UNK 0.0618
41 H14 5.3347 2.3204 1.4574 H 1 UNK 0.0618
42 H15 4.3832 4.0948 0.1023 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 10 1
2 1 11 1
3 2 14 2
4 3 17 ar
5 4 17 ar
6 5 18 2
7 6 21 ar
8 7 21 ar
9 8 10 1
10 8 12 1
11 8 14 am
12 9 13 1
13 9 18 am
14 10 13 1
15 11 12 1
16 11 15 1
17 11 16 1
18 12 17 1
19 13 14 1
20 18 19 1
21 19 20 1
22 19 21 1
23 20 22 ar
24 20 23 ar
25 22 24 ar
26 23 25 ar
27 24 26 ar
28 25 26 ar
29 9 27 1
30 10 28 1
31 12 29 1
32 13 30 1
33 15 31 1
34 15 32 1
35 15 33 1
36 16 34 1
37 16 35 1
38 16 36 1
39 19 37 1
40 22 38 1
41 23 39 1
42 24 40 1
43 25 41 1
44 26 42 1
@<TRIPOS>MOLECULE
FDBD00445
33 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 5.5137 -0.4561 -1.0735 Cl 1 UNK -0.0835
2 O -0.2480 0.2613 2.3019 O.3 1 UNK -0.3462
3 N -0.7998 1.3748 0.2807 N.pl3 1 UNK -0.1796
4 N1 -2.6750 2.0860 -0.8240 N.2 1 UNK -0.0788
5 C -0.1537 0.2229 0.8819 C.3 1 UNK 0.2563
6 C1 -1.1105 -0.8704 0.3968 C.ar 1 UNK 0.0454
7 C2 -1.9694 1.1011 -0.3546 C.2 1 UNK 0.3181
8 C3 -0.6280 2.7782 0.4269 C.3 1 UNK 0.1255
9 C4 -2.1921 -0.3265 -0.3337 C.ar 1 UNK 0.0753
10 C5 1.2731 0.0534 0.3895 C.ar 1 UNK 0.0307
11 C6 -1.8113 3.2762 -0.4532 C.3 1 UNK 0.1678
12 C7 -1.0450 -2.2372 0.6013 C.ar 1 UNK -0.0508
13 C8 -3.2068 -1.0875 -0.8696 C.ar 1 UNK -0.0464
14 C9 1.5463 0.0459 -0.9802 C.ar 1 UNK -0.0503
15 C10 2.3175 -0.0970 1.3049 C.ar 1 UNK -0.0503
16 C11 -2.0629 -3.0337 0.0629 C.ar 1 UNK -0.0612
17 C12 -3.1298 -2.4654 -0.6632 C.ar 1 UNK -0.0609
18 C13 2.8565 -0.1112 -1.4322 C.ar 1 UNK -0.0429
19 C14 3.6278 -0.2538 0.8528 C.ar 1 UNK -0.0429
20 C15 3.8974 -0.2610 -0.5157 C.ar 1 UNK 0.0410
21 H -1.1762 0.3704 2.5615 H 1 UNK 0.2149
22 H1 0.3171 3.1061 0.0473 H 1 UNK 0.0768
23 H2 -0.6302 3.1342 1.4359 H 1 UNK 0.0768
24 H3 -2.3937 3.9870 0.0950 H 1 UNK 0.0829
25 H4 -1.4355 3.7444 -1.3389 H 1 UNK 0.0829
26 H5 -0.2683 -2.6575 1.1353 H 1 UNK 0.0623
27 H6 -3.9845 -0.6607 -1.3969 H 1 UNK 0.0626
28 H7 0.7772 0.1568 -1.6593 H 1 UNK 0.0623
29 H8 2.1193 -0.0921 2.3177 H 1 UNK 0.0623
30 H9 -2.0318 -4.0561 0.2001 H 1 UNK 0.0618
31 H10 -3.8654 -3.0784 -1.0481 H 1 UNK 0.0618
32 H11 3.0558 -0.1166 -2.4448 H 1 UNK 0.0632
33 H12 4.3978 -0.3645 1.5309 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 20 1
2 2 5 1
3 3 5 1
4 3 7 1
5 3 8 1
6 4 7 2
7 4 11 1
8 5 6 1
9 5 10 1
10 6 9 ar
11 6 12 ar
12 7 9 1
13 8 11 1
14 9 13 ar
15 10 14 ar
16 10 15 ar
17 12 16 ar
18 13 17 ar
19 14 18 ar
20 15 19 ar
21 16 17 ar
22 18 20 ar
23 19 20 ar
24 2 21 1
25 8 22 1
26 8 23 1
27 11 24 1
28 11 25 1
29 12 26 1
30 13 27 1
31 14 28 1
32 15 29 1
33 16 30 1
34 17 31 1
35 18 32 1
36 19 33 1
@<TRIPOS>MOLECULE
FDBD00446
45 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.1840 0.9712 -0.2274 O.3 1 UNK -0.3400
2 O1 -3.2742 0.5171 0.2155 O.3 1 UNK -0.3364
3 O2 1.4274 -0.7177 -0.2447 O.3 1 UNK -0.3405
4 O3 -1.9890 -2.1292 -0.5867 O.3 1 UNK -0.3837
5 O4 -3.4499 -1.4410 1.5323 O.3 1 UNK -0.3608
6 O5 1.8748 2.9072 -0.5127 O.3 1 UNK -0.3841
7 O6 4.4233 2.0286 0.5355 O.3 1 UNK -0.3864
8 O7 3.6612 -0.4586 1.5164 O.3 1 UNK -0.3865
9 O8 -4.4784 1.1745 -2.2039 O.3 1 UNK -0.3924
10 O9 -3.1288 0.8366 2.9860 O.3 1 UNK -0.3896
11 O10 1.8730 -3.3369 -0.9386 O.3 1 UNK -0.3924
12 C -1.1480 0.0971 -0.8048 C.3 1 UNK 0.1210
13 C1 -1.4695 -1.0290 0.1572 C.3 1 UNK 0.1396
14 C2 -2.4751 0.8429 -0.9392 C.3 1 UNK 0.1138
15 C3 -2.5743 -0.4343 1.0333 C.3 1 UNK 0.2205
16 C4 1.1395 0.6246 -0.6340 C.3 1 UNK 0.1884
17 C5 2.1071 1.6072 0.0294 C.3 1 UNK 0.1341
18 C6 3.5566 1.2027 -0.2372 C.3 1 UNK 0.1141
19 C7 3.7881 -0.2694 0.1056 C.3 1 UNK 0.1119
20 C8 2.7478 -1.1380 -0.6101 C.3 1 UNK 0.1130
21 C9 -3.2663 0.4393 -2.1762 C.3 1 UNK 0.0730
22 C10 -2.0348 0.3178 2.2494 C.3 1 UNK 0.1006
23 C11 2.8734 -2.6125 -0.2452 C.3 1 UNK 0.0730
24 H -1.2873 -2.5047 -1.1413 H 1 UNK 0.2101
25 H1 -3.8178 -1.9463 0.7905 H 1 UNK 0.2129
26 H2 0.9555 3.1677 -0.3455 H 1 UNK 0.2101
27 H3 4.2685 2.9594 0.3106 H 1 UNK 0.2100
28 H4 4.3170 0.0885 1.9763 H 1 UNK 0.2100
29 H5 -4.9903 0.9245 -2.9889 H 1 UNK 0.2095
30 H6 -2.7980 1.3167 3.7613 H 1 UNK 0.2096
31 H7 1.9418 -4.2783 -0.7150 H 1 UNK 0.2095
32 H8 -0.7538 -0.2537 -1.7356 H 1 UNK 0.0651
33 H9 -0.6278 -1.3758 0.7195 H 1 UNK 0.0675
34 H10 -2.2559 1.8870 -1.0210 H 1 UNK 0.0647
35 H11 1.2396 0.6844 -1.6976 H 1 UNK 0.0938
36 H12 1.9429 1.6030 1.0867 H 1 UNK 0.0671
37 H13 3.7655 1.3337 -1.2784 H 1 UNK 0.0648
38 H14 4.7706 -0.5512 -0.2109 H 1 UNK 0.0647
39 H15 2.9226 -1.0208 -1.6592 H 1 UNK 0.0647
40 H16 -2.6948 0.6550 -3.0547 H 1 UNK 0.0584
41 H17 -3.4779 -0.6091 -2.1461 H 1 UNK 0.0584
42 H18 -1.4711 -0.3513 2.8654 H 1 UNK 0.0612
43 H19 -1.3987 1.1169 1.9306 H 1 UNK 0.0612
44 H20 3.8405 -2.9726 -0.5280 H 1 UNK 0.0584
45 H21 2.7511 -2.7394 0.8102 H 1 UNK 0.0584
@<TRIPOS>BOND
1 1 12 1
2 1 16 1
3 2 14 1
4 2 15 1
5 3 16 1
6 3 20 1
7 4 13 1
8 5 15 1
9 6 17 1
10 7 18 1
11 8 19 1
12 9 21 1
13 10 22 1
14 11 23 1
15 12 13 1
16 12 14 1
17 13 15 1
18 14 21 1
19 15 22 1
20 16 17 1
21 17 18 1
22 18 19 1
23 19 20 1
24 20 23 1
25 4 24 1
26 5 25 1
27 6 26 1
28 7 27 1
29 8 28 1
30 9 29 1
31 10 30 1
32 11 31 1
33 12 32 1
34 13 33 1
35 14 34 1
36 16 35 1
37 17 36 1
38 18 37 1
39 19 38 1
40 20 39 1
41 21 40 1
42 21 41 1
43 22 42 1
44 22 43 1
45 23 44 1
46 23 45 1
@<TRIPOS>MOLECULE
FDBD00447
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -0.9996 1.2212 -1.9654 F 1 UNK -0.2050
2 F1 2.8701 1.3731 -2.1001 F 1 UNK -0.2020
3 F2 -5.1539 2.1719 0.0905 F 1 UNK -0.2054
4 O 0.2829 -0.4647 1.7018 O.3 1 UNK -0.3768
5 N -0.6493 -2.2307 -0.4379 N.ar 1 UNK -0.0927
6 N1 2.9682 0.1732 1.3242 N.ar 1 UNK -0.2371
7 N2 -0.2755 -3.2364 0.3458 N.ar 1 UNK -0.1508
8 N3 -2.3465 -3.5614 -0.5698 N.ar 1 UNK -0.1769
9 N4 5.1028 -0.2105 0.2737 N.ar 1 UNK -0.2408
10 C 0.0549 0.0832 0.3958 C.3 1 UNK 0.1624
11 C1 1.1314 1.2132 0.1432 C.3 1 UNK 0.0406
12 C2 0.2421 -1.0819 -0.6282 C.3 1 UNK 0.2086
13 C3 -1.3688 0.6549 0.3097 C.ar 1 UNK 0.0260
14 C4 1.0004 2.4174 1.0931 C.3 1 UNK -0.0537
15 C5 2.5737 0.7041 0.1673 C.ar 1 UNK 0.0856
16 C6 -1.7896 1.1878 -0.8833 C.ar 1 UNK 0.1322
17 C7 -2.1569 0.6066 1.4329 C.ar 1 UNK -0.0502
18 C8 3.3202 0.8303 -0.9645 C.ar 1 UNK 0.1629
19 C9 -3.0825 1.7060 -0.9582 C.ar 1 UNK 0.0092
20 C10 -3.4496 1.1249 1.3580 C.ar 1 UNK -0.0259
21 C11 -1.8655 -2.4114 -0.9816 C.ar 1 UNK 0.2921
22 C12 -3.9125 1.6745 0.1625 C.ar 1 UNK 0.1261
23 C13 4.6070 0.3450 -0.8515 C.ar 1 UNK 0.0663
24 C14 4.2419 -0.2638 1.3080 C.ar 1 UNK 0.1164
25 C15 -1.3454 -4.0265 0.2341 C.ar 1 UNK 0.1544
26 H 1.1828 -0.8236 1.7493 H 1 UNK 0.2109
27 H1 0.5536 -3.3627 0.8615 H 1 UNK 0.2377
28 H2 0.9099 1.5454 -0.8495 H 1 UNK 0.0396
29 H3 0.0724 -0.6904 -1.6095 H 1 UNK 0.1088
30 H4 1.2359 -1.4499 -0.4803 H 1 UNK 0.1088
31 H5 1.2181 2.1076 2.0939 H 1 UNK 0.0237
32 H6 0.0025 2.8008 1.0475 H 1 UNK 0.0237
33 H7 1.6896 3.1809 0.7982 H 1 UNK 0.0237
34 H8 -1.8016 0.1969 2.3109 H 1 UNK 0.0623
35 H9 -3.4250 2.1127 -1.8427 H 1 UNK 0.0675
36 H10 -4.0636 1.1018 2.1871 H 1 UNK 0.0646
37 H11 -2.3426 -1.7540 -1.6182 H 1 UNK 0.1643
38 H12 5.2257 0.4107 -1.6749 H 1 UNK 0.0860
39 H13 4.5961 -0.6844 2.1813 H 1 UNK 0.1047
40 H14 -1.4119 -4.9321 0.7245 H 1 UNK 0.1082
@<TRIPOS>BOND
1 1 16 1
2 2 18 1
3 3 22 1
4 4 10 1
5 5 7 ar
6 5 12 1
7 5 21 ar
8 6 15 ar
9 6 24 ar
10 7 25 ar
11 8 21 ar
12 8 25 ar
13 9 23 ar
14 9 24 ar
15 10 11 1
16 10 12 1
17 10 13 1
18 11 14 1
19 11 15 1
20 13 16 ar
21 13 17 ar
22 15 18 ar
23 16 19 ar
24 17 20 ar
25 18 23 ar
26 19 22 ar
27 20 22 ar
28 4 26 1
29 7 27 1
30 11 28 1
31 12 29 1
32 12 30 1
33 14 31 1
34 14 32 1
35 14 33 1
36 17 34 1
37 19 35 1
38 20 36 1
39 21 37 1
40 23 38 1
41 24 39 1
42 25 40 1
@<TRIPOS>MOLECULE
FDBD00448
26 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.0831 -1.5880 -0.3056 O.3 1 UNK -0.3862
2 O1 -3.4296 1.0108 0.2338 O.co2 1 UNK -0.5497
3 O2 -2.1834 -0.1386 -1.2950 O.co2 1 UNK -0.5497
4 N 2.0154 0.2883 -0.0512 N.4 1 UNK 0.2387
5 C 0.5711 0.6320 0.2839 C.3 1 UNK -0.0039
6 C1 -0.1997 -0.6098 0.7281 C.3 1 UNK 0.0999
7 C2 2.6908 -0.3131 1.1728 C.3 1 UNK -0.0417
8 C3 2.0455 -0.7176 -1.1929 C.3 1 UNK -0.0417
9 C4 2.7540 1.5518 -0.4685 C.3 1 UNK -0.0417
10 C5 -1.6763 -0.3442 1.0267 C.3 1 UNK 0.0179
11 C6 -2.5050 0.2284 -0.1321 C.2 1 UNK 0.0444
12 H 0.8547 -1.7525 -0.4908 H 1 UNK 0.2100
13 H1 0.0996 1.0445 -0.5835 H 1 UNK 0.0840
14 H2 0.5671 1.3401 1.0861 H 1 UNK 0.0840
15 H3 0.2263 -0.9487 1.6493 H 1 UNK 0.0650
16 H4 2.1716 -1.2015 1.4663 H 1 UNK 0.0778
17 H5 2.6695 0.3941 1.9755 H 1 UNK 0.0778
18 H6 3.7062 -0.5548 0.9372 H 1 UNK 0.0778
19 H7 1.5262 -1.6059 -0.8994 H 1 UNK 0.0778
20 H8 3.0608 -0.9594 -1.4285 H 1 UNK 0.0778
21 H9 1.5706 -0.2947 -2.0535 H 1 UNK 0.0778
22 H10 2.7328 2.2589 0.3343 H 1 UNK 0.0778
23 H11 2.2792 1.9748 -1.3290 H 1 UNK 0.0778
24 H12 3.7694 1.3100 -0.7041 H 1 UNK 0.0778
25 H13 -1.7262 0.3502 1.8392 H 1 UNK 0.0352
26 H14 -2.1038 -1.3013 1.2417 H 1 UNK 0.0352
@<TRIPOS>BOND
1 1 6 1
2 2 11 ar
3 3 11 ar
4 4 5 1
5 4 7 1
6 4 8 1
7 4 9 1
8 5 6 1
9 6 10 1
10 10 11 1
11 1 12 1
12 5 13 1
13 5 14 1
14 6 15 1
15 7 16 1
16 7 17 1
17 7 18 1
18 8 19 1
19 8 20 1
20 8 21 1
21 9 22 1
22 9 23 1
23 9 24 1
24 10 25 1
25 10 26 1
@<TRIPOS>MOLECULE
FDBD00449
55 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.4521 -1.8773 -0.3731 O.2 1 UNK -0.2694
2 O1 -4.5034 -2.7213 1.8223 O.co2 1 UNK -0.5479
3 O2 -5.0585 -1.9835 -0.2618 O.co2 1 UNK -0.5479
4 O3 -0.2046 1.8301 0.5076 O.3 1 UNK -0.4610
5 O4 0.9804 2.3888 -1.3889 O.2 1 UNK -0.2444
6 N -3.0116 -0.1865 -0.1166 N.am 1 UNK -0.2887
7 N1 0.0620 -0.3737 -1.9552 N.4 1 UNK 0.2457
8 C -3.5811 -0.6733 1.1330 C.3 1 UNK 0.0656
9 C1 -4.3860 0.5019 1.6758 C.3 1 UNK -0.0276
10 C2 -4.8079 1.2547 0.4163 C.3 1 UNK -0.0351
11 C3 -3.6123 1.0858 -0.5089 C.3 1 UNK 0.0156
12 C4 -1.9328 -0.8014 -0.7328 C.2 1 UNK 0.2640
13 C5 -1.3582 -0.0689 -1.9189 C.3 1 UNK 0.0530
14 C6 -4.4593 -1.8399 0.7935 C.2 1 UNK 0.0622
15 C7 0.7218 0.0526 -0.7270 C.3 1 UNK 0.0770
16 C8 2.2212 -0.2856 -0.7405 C.3 1 UNK 0.0048
17 C9 -2.0458 -0.5230 -3.1908 C.3 1 UNK -0.0129
18 C10 2.9929 0.1041 0.5282 C.3 1 UNK -0.0220
19 C11 0.5387 1.5565 -0.6073 C.2 1 UNK 0.3560
20 C12 4.4458 -0.2982 0.5037 C.ar 1 UNK -0.0471
21 C13 4.8163 -1.5422 0.9921 C.ar 1 UNK -0.0586
22 C14 5.3880 0.5818 -0.0073 C.ar 1 UNK -0.0586
23 C15 -0.4685 3.2158 0.7493 C.3 1 UNK 0.0899
24 C16 6.1603 -1.9147 0.9692 C.ar 1 UNK -0.0615
25 C17 6.7320 0.2092 -0.0303 C.ar 1 UNK -0.0615
26 C18 7.1180 -1.0392 0.4580 C.ar 1 UNK -0.0617
27 C19 -1.2956 3.3475 2.0104 C.3 1 UNK -0.0306
28 H 0.4864 0.1100 -2.7466 H 1 UNK 0.2030
29 H1 0.1744 -1.3831 -2.0499 H 1 UNK 0.2030
30 H2 -2.8627 -0.9981 1.8564 H 1 UNK 0.0562
31 H3 -3.7825 1.1201 2.3071 H 1 UNK 0.0287
32 H4 -5.2165 0.1966 2.2775 H 1 UNK 0.0287
33 H5 -4.9852 2.2883 0.6288 H 1 UNK 0.0281
34 H6 -5.7196 0.8867 -0.0060 H 1 UNK 0.0281
35 H7 -3.9283 1.0539 -1.5307 H 1 UNK 0.0465
36 H8 -2.9221 1.8994 -0.4284 H 1 UNK 0.0465
37 H9 -1.5096 0.9871 -1.8365 H 1 UNK 0.0947
38 H10 0.2882 -0.4615 0.1052 H 1 UNK 0.0969
39 H11 2.6676 0.2241 -1.5687 H 1 UNK 0.0329
40 H12 2.2836 -1.3516 -0.8091 H 1 UNK 0.0329
41 H13 -1.9163 -1.5785 -3.3089 H 1 UNK 0.0289
42 H14 -1.6167 -0.0150 -4.0291 H 1 UNK 0.0289
43 H15 -3.0898 -0.2961 -3.1324 H 1 UNK 0.0289
44 H16 2.5257 -0.3695 1.3662 H 1 UNK 0.0315
45 H17 2.9660 1.1717 0.5941 H 1 UNK 0.0315
46 H18 4.1039 -2.1866 1.3692 H 1 UNK 0.0620
47 H19 5.0973 1.5042 -0.3674 H 1 UNK 0.0620
48 H20 -1.0077 3.6279 -0.0780 H 1 UNK 0.0694
49 H21 0.4544 3.7446 0.8655 H 1 UNK 0.0694
50 H22 6.4460 -2.8382 1.3305 H 1 UNK 0.0618
51 H23 7.4407 0.8570 -0.4085 H 1 UNK 0.0618
52 H24 8.1123 -1.3149 0.4410 H 1 UNK 0.0618
53 H25 -2.2171 2.8173 1.8895 H 1 UNK 0.0262
54 H26 -1.5005 4.3811 2.1962 H 1 UNK 0.0262
55 H27 -0.7538 2.9371 2.8368 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 12 2
2 2 14 ar
3 3 14 ar
4 4 19 1
5 4 23 1
6 5 19 2
7 6 8 1
8 6 11 1
9 6 12 am
10 7 13 1
11 7 15 1
12 8 9 1
13 8 14 1
14 9 10 1
15 10 11 1
16 12 13 1
17 13 17 1
18 15 16 1
19 15 19 1
20 16 18 1
21 18 20 1
22 20 21 ar
23 20 22 ar
24 21 24 ar
25 22 25 ar
26 23 27 1
27 24 26 ar
28 25 26 ar
29 7 28 1
30 7 29 1
31 8 30 1
32 9 31 1
33 9 32 1
34 10 33 1
35 10 34 1
36 11 35 1
37 11 36 1
38 13 37 1
39 15 38 1
40 16 39 1
41 16 40 1
42 17 41 1
43 17 42 1
44 17 43 1
45 18 44 1
46 18 45 1
47 21 46 1
48 22 47 1
49 23 48 1
50 23 49 1
51 24 50 1
52 25 51 1
53 26 52 1
54 27 53 1
55 27 54 1
56 27 55 1
@<TRIPOS>MOLECULE
FDBD00450
44 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.2984 -2.2630 1.1070 S.3 1 UNK -0.1508
2 S1 4.9348 -1.2239 -0.2744 S.2 1 UNK -0.0750
3 O -4.4210 2.3178 -1.1210 O.2 1 UNK -0.3964
4 O1 -6.0777 0.9005 -1.4335 O.2 1 UNK -0.1303
5 N 4.3615 2.1664 0.4213 N.4 1 UNK 0.2356
6 N1 2.5553 -0.3161 -0.7176 N.ar 1 UNK -0.2427
7 N2 -2.5833 -1.0113 0.7361 N.pl3 1 UNK -0.2364
8 N3 -3.6949 1.0570 1.2990 N.pl3 1 UNK -0.2399
9 N4 -4.9024 1.1754 -1.1490 N.4 1 UNK 0.0062
10 C 4.3264 1.4060 -0.8353 C.3 1 UNK 0.0174
11 C1 3.8208 0.0301 -0.6366 C.ar 1 UNK 0.1231
12 C2 -1.2638 -3.0761 0.6511 C.3 1 UNK 0.0300
13 C3 2.4473 -1.6720 -0.4769 C.ar 1 UNK 0.0587
14 C4 1.0896 -2.2936 -0.5171 C.3 1 UNK 0.0366
15 C5 -2.2110 -2.1383 -0.0870 C.3 1 UNK 0.0869
16 C6 3.6288 -2.3341 -0.2175 C.ar 1 UNK -0.0004
17 C7 3.0291 2.6687 0.7442 C.3 1 UNK -0.0430
18 C8 5.3171 3.2656 0.3192 C.3 1 UNK -0.0430
19 C9 -3.4397 0.0328 0.3800 C.2 1 UNK 0.2783
20 C10 -4.0387 0.0954 -0.8289 C.2 1 UNK 0.1692
21 C11 -3.1765 1.2127 2.6369 C.3 1 UNK 0.0670
22 H -4.9581 3.0577 -1.3260 H 1 UNK 0.3292
23 H1 4.6628 1.5473 1.1738 H 1 UNK 0.2032
24 H2 -2.1939 -0.9755 1.6396 H 1 UNK 0.2911
25 H3 -4.3082 1.7636 0.9928 H 1 UNK 0.2908
26 H4 5.3172 1.3554 -1.2362 H 1 UNK 0.0887
27 H5 3.6621 1.9084 -1.5071 H 1 UNK 0.0887
28 H6 -1.7455 -3.4198 1.5425 H 1 UNK 0.0413
29 H7 -1.0303 -3.8881 -0.0054 H 1 UNK 0.0413
30 H8 0.4802 -1.7530 -1.2109 H 1 UNK 0.0440
31 H9 1.1968 -3.3145 -0.8189 H 1 UNK 0.0440
32 H10 -1.7267 -1.7791 -0.9709 H 1 UNK 0.0732
33 H11 -3.0984 -2.6823 -0.3350 H 1 UNK 0.0732
34 H12 3.7141 -3.3433 -0.0194 H 1 UNK 0.0712
35 H13 2.6954 3.3213 -0.0353 H 1 UNK 0.0778
36 H14 3.0650 3.2064 1.6686 H 1 UNK 0.0778
37 H15 2.3505 1.8465 0.8359 H 1 UNK 0.0778
38 H16 5.0172 3.9271 -0.4665 H 1 UNK 0.0778
39 H17 6.2894 2.8741 0.1042 H 1 UNK 0.0778
40 H18 5.3450 3.8011 1.2451 H 1 UNK 0.0778
41 H19 -3.8672 -0.6472 -1.5248 H 1 UNK 0.0959
42 H20 -2.5254 0.3947 2.8646 H 1 UNK 0.0687
43 H21 -3.9879 1.2276 3.3343 H 1 UNK 0.0687
44 H22 -2.6319 2.1313 2.7037 H 1 UNK 0.0687
@<TRIPOS>BOND
1 1 12 1
2 1 14 1
3 2 11 ar
4 2 16 ar
5 3 9 1
6 4 9 2
7 5 10 1
8 5 17 1
9 5 18 1
10 6 11 ar
11 6 13 ar
12 7 15 1
13 7 19 1
14 8 19 1
15 8 21 1
16 9 20 1
17 10 11 1
18 12 15 1
19 13 14 1
20 13 16 ar
21 19 20 2
22 3 22 1
23 5 23 1
24 7 24 1
25 8 25 1
26 10 26 1
27 10 27 1
28 12 28 1
29 12 29 1
30 14 30 1
31 14 31 1
32 15 32 1
33 15 33 1
34 16 34 1
35 17 35 1
36 17 36 1
37 17 37 1
38 18 38 1
39 18 39 1
40 18 40 1
41 20 41 1
42 21 42 1
43 21 43 1
44 21 44 1
@<TRIPOS>MOLECULE
FDBD00451
29 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 1.9541 1.1500 -2.5078 Cl 1 UNK -0.0816
2 Cl1 1.1377 -1.6392 2.1136 Cl 1 UNK -0.0816
3 O -3.2620 -2.9284 -1.0647 O.co2 1 UNK -0.5495
4 O1 -2.7906 -1.9108 0.9092 O.co2 1 UNK -0.5495
5 N 0.2679 -0.2051 -0.3990 N.pl3 1 UNK -0.3120
6 C -2.0640 0.5139 -0.3769 C.ar 1 UNK -0.0208
7 C1 -0.7313 0.7178 -0.0192 C.ar 1 UNK 0.0349
8 C2 -2.4761 -0.6830 -1.1703 C.3 1 UNK 0.0138
9 C3 1.6571 -0.2482 -0.1795 C.ar 1 UNK 0.0684
10 C4 -3.0382 1.4350 0.0081 C.ar 1 UNK -0.0565
11 C5 -0.3728 1.8429 0.7234 C.ar 1 UNK -0.0403
12 C6 -2.6797 2.5600 0.7506 C.ar 1 UNK -0.0614
13 C7 -1.3470 2.7640 1.1083 C.ar 1 UNK -0.0600
14 C8 2.5353 0.3477 -1.0918 C.ar 1 UNK 0.0635
15 C9 2.1740 -0.8865 0.9534 C.ar 1 UNK 0.0635
16 C10 -2.8480 -1.8749 -0.3123 C.2 1 UNK 0.0461
17 C11 3.9124 0.3058 -0.8739 C.ar 1 UNK -0.0415
18 C12 3.5511 -0.9285 1.1713 C.ar 1 UNK -0.0415
19 C13 4.4203 -0.3324 0.2576 C.ar 1 UNK -0.0589
20 H -0.0746 -0.9676 -0.9192 H 1 UNK 0.1522
21 H1 -1.6635 -0.9639 -1.8071 H 1 UNK 0.0374
22 H2 -3.3489 -0.4088 -1.7253 H 1 UNK 0.0374
23 H3 -4.0242 1.2841 -0.2564 H 1 UNK 0.0621
24 H4 0.6132 1.9938 0.9880 H 1 UNK 0.0636
25 H5 -3.4005 3.2415 1.0353 H 1 UNK 0.0618
26 H6 -1.0818 3.5964 1.6577 H 1 UNK 0.0618
27 H7 4.5555 0.7470 -1.5498 H 1 UNK 0.0633
28 H8 3.9269 -1.4006 2.0085 H 1 UNK 0.0633
29 H9 5.4392 -0.3636 0.4188 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 14 1
2 2 15 1
3 3 16 ar
4 4 16 ar
5 5 7 1
6 5 9 1
7 6 7 ar
8 6 8 1
9 6 10 ar
10 7 11 ar
11 8 16 1
12 9 14 ar
13 9 15 ar
14 10 12 ar
15 11 13 ar
16 12 13 ar
17 14 17 ar
18 15 18 ar
19 17 19 ar
20 18 19 ar
21 5 20 1
22 8 21 1
23 8 22 1
24 10 23 1
25 11 24 1
26 12 25 1
27 13 26 1
28 17 27 1
29 18 28 1
30 19 29 1
@<TRIPOS>MOLECULE
FDBD00452
56 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 6.3694 2.1207 0.5724 S.2 1 UNK -0.0759
2 O -7.9485 -1.9202 0.1829 O.co2 1 UNK -0.5492
3 O1 -5.9760 -2.9933 0.4757 O.co2 1 UNK -0.5492
4 O2 -4.0334 1.6353 -0.1891 O.2 1 UNK -0.2754
5 N 5.3968 -0.2154 0.0438 N.ar 1 UNK -0.2443
6 N1 -2.2061 0.1804 0.0017 N.am 1 UNK -0.2855
7 C 7.4523 -1.7171 0.0581 C.3 1 UNK 0.0019
8 C1 6.7969 -2.8580 0.8639 C.3 1 UNK -0.0447
9 C2 7.0724 -2.5012 -1.2151 C.3 1 UNK -0.0447
10 C3 7.0875 -3.7740 -0.3432 C.3 1 UNK -0.0519
11 C4 6.7619 -0.3567 0.2001 C.ar 1 UNK 0.0522
12 C5 -5.9597 -0.5706 0.0384 C.3 1 UNK 0.0179
13 C6 -6.3993 -0.0528 -1.3647 C.3 1 UNK -0.0447
14 C7 -6.5275 0.3960 1.1215 C.3 1 UNK -0.0447
15 C8 -4.4179 -0.7341 0.1464 C.3 1 UNK 0.0350
16 C9 7.4581 0.7981 0.4901 C.ar 1 UNK -0.0008
17 C10 -6.5930 -1.9589 0.2573 C.2 1 UNK 0.0483
18 C11 5.0778 1.0479 0.2178 C.ar 1 UNK 0.1014
19 C12 -5.9861 -0.9285 -2.5428 C.3 1 UNK -0.0644
20 C13 -6.2489 -0.0057 2.5662 C.3 1 UNK -0.0644
21 C14 -3.5585 0.5165 -0.0361 C.2 1 UNK 0.2181
22 C15 3.7547 1.5939 0.1362 C.2 1 UNK -0.0290
23 C16 -1.0964 1.0490 -0.1287 C.ar 1 UNK 0.0339
24 C17 2.6461 0.8639 -0.1355 C.2 1 UNK -0.0520
25 C18 1.2936 1.3953 -0.1975 C.ar 1 UNK -0.0232
26 C19 0.2003 0.5387 -0.0686 C.ar 1 UNK -0.0333
27 C20 -1.2999 2.4160 -0.3178 C.ar 1 UNK -0.0404
28 C21 1.0901 2.7622 -0.3866 C.ar 1 UNK -0.0545
29 C22 -0.2066 3.2726 -0.4467 C.ar 1 UNK -0.0595
30 H -1.9987 -0.7728 0.1347 H 1 UNK 0.1548
31 H1 8.4553 -1.3954 0.2462 H 1 UNK 0.0364
32 H2 5.7582 -2.7155 1.0777 H 1 UNK 0.0272
33 H3 7.1173 -3.1079 1.8537 H 1 UNK 0.0272
34 H4 7.8100 -2.4808 -1.9900 H 1 UNK 0.0272
35 H5 6.2254 -2.2345 -1.8120 H 1 UNK 0.0272
36 H6 6.3140 -4.4787 -0.5667 H 1 UNK 0.0266
37 H7 7.9128 -4.4550 -0.3507 H 1 UNK 0.0266
38 H8 -5.9710 0.9172 -1.5079 H 1 UNK 0.0272
39 H9 -7.4693 -0.0530 -1.3576 H 1 UNK 0.0272
40 H10 -7.5883 0.4501 0.9924 H 1 UNK 0.0272
41 H11 -6.0286 1.3309 0.9736 H 1 UNK 0.0272
42 H12 -4.1180 -1.4401 -0.5996 H 1 UNK 0.0367
43 H13 -4.2472 -1.0353 1.1588 H 1 UNK 0.0367
44 H14 8.4781 0.8572 0.6353 H 1 UNK 0.0712
45 H15 -4.9184 -0.9668 -2.6015 H 1 UNK 0.0230
46 H16 -6.3785 -0.5160 -3.4487 H 1 UNK 0.0230
47 H17 -6.3714 -1.9171 -2.4048 H 1 UNK 0.0230
48 H18 -6.7260 -0.9404 2.7748 H 1 UNK 0.0230
49 H19 -6.6318 0.7452 3.2254 H 1 UNK 0.0230
50 H20 -5.1934 -0.1037 2.7120 H 1 UNK 0.0230
51 H21 3.6394 2.6072 0.2944 H 1 UNK 0.0644
52 H22 2.7707 -0.1453 -0.3117 H 1 UNK 0.0624
53 H23 0.3508 -0.4726 0.0712 H 1 UNK 0.0642
54 H24 -2.2593 2.7936 -0.3623 H 1 UNK 0.0636
55 H25 1.8990 3.3959 -0.4820 H 1 UNK 0.0623
56 H26 -0.3571 4.2839 -0.5865 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 16 ar
2 1 18 ar
3 2 17 ar
4 3 17 ar
5 4 21 2
6 5 11 ar
7 5 18 ar
8 6 21 am
9 6 23 1
10 7 8 1
11 7 9 1
12 7 11 1
13 8 10 1
14 9 10 1
15 11 16 ar
16 12 13 1
17 12 14 1
18 12 15 1
19 12 17 1
20 13 19 1
21 14 20 1
22 15 21 1
23 18 22 1
24 22 24 2
25 23 26 ar
26 23 27 ar
27 24 25 1
28 25 26 ar
29 25 28 ar
30 27 29 ar
31 28 29 ar
32 6 30 1
33 7 31 1
34 8 32 1
35 8 33 1
36 9 34 1
37 9 35 1
38 10 36 1
39 10 37 1
40 13 38 1
41 13 39 1
42 14 40 1
43 14 41 1
44 15 42 1
45 15 43 1
46 16 44 1
47 19 45 1
48 19 46 1
49 19 47 1
50 20 48 1
51 20 49 1
52 20 50 1
53 22 51 1
54 24 52 1
55 26 53 1
56 27 54 1
57 28 55 1
58 29 56 1
@<TRIPOS>MOLECULE
FDBD00453
65 68 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 3.8475 1.8240 -0.4353 S.3 1 UNK -0.0505
2 F -1.7514 -0.1851 -1.1343 F 1 UNK -0.2377
3 F1 -4.3163 -2.4558 1.5275 F 1 UNK -0.2407
4 F2 5.7211 3.6098 -0.6495 F 1 UNK -0.2370
5 O 2.5939 -0.7630 -0.9157 O.3 1 UNK -0.4486
6 O1 -0.9311 2.7513 0.7621 O.3 1 UNK -0.3886
7 O2 4.5702 0.1591 1.4840 O.2 1 UNK -0.2808
8 O3 4.7875 -1.4342 -0.6684 O.2 1 UNK -0.2508
9 O4 -6.4872 -0.2207 -2.2598 O.2 1 UNK -0.2879
10 C 1.1565 0.4089 0.7372 C.3 1 UNK 0.0216
11 C1 0.1813 -0.7844 0.8335 C.3 1 UNK -0.0251
12 C2 -1.2645 -0.3771 1.1610 C.3 1 UNK 0.0030
13 C3 -1.7969 0.5685 0.0305 C.3 1 UNK 0.1528
14 C4 2.4749 -0.3708 0.4462 C.3 1 UNK 0.1890
15 C5 0.9005 -1.7662 1.7580 C.3 1 UNK -0.0425
16 C6 0.6538 1.3309 -0.3931 C.3 1 UNK -0.0140
17 C7 2.4054 -1.5860 1.4213 C.3 1 UNK 0.0049
18 C8 -0.8249 1.7563 -0.2458 C.3 1 UNK 0.0910
19 C9 -3.3201 0.9403 0.2264 C.3 1 UNK 0.0469
20 C10 -2.1507 -1.6267 1.3004 C.3 1 UNK -0.0117
21 C11 1.2811 1.2062 2.0641 C.3 1 UNK -0.0551
22 C12 -3.6207 -1.2815 1.4915 C.3 1 UNK 0.1237
23 C13 -4.0976 -0.3742 0.3848 C.2 1 UNK -0.0198
24 C14 3.0317 -2.8722 0.8907 C.3 1 UNK -0.0583
25 C15 3.7202 0.4378 0.6469 C.2 1 UNK 0.2359
26 C16 -3.5964 1.8144 1.4709 C.3 1 UNK -0.0492
27 C17 -3.8207 1.7364 -0.9703 C.2 1 UNK -0.0674
28 C18 -5.1098 -0.7387 -0.4181 C.2 1 UNK -0.0121
29 C19 -4.8262 1.3756 -1.7731 C.2 1 UNK -0.0179
30 C20 3.7023 -1.5048 -1.2289 C.2 1 UNK 0.3078
31 C21 -5.5515 0.1137 -1.5410 C.2 1 UNK 0.1788
32 C22 3.3742 -2.4281 -2.3787 C.3 1 UNK 0.0421
33 C23 5.4256 2.5151 0.1011 C.3 1 UNK 0.1429
34 C24 3.6383 -1.7790 -3.7261 C.3 1 UNK -0.0552
35 H -1.8587 3.0192 0.8555 H 1 UNK 0.2099
36 H1 -0.0180 -1.2718 -0.0980 H 1 UNK 0.0311
37 H2 -1.2917 0.1466 2.0937 H 1 UNK 0.0336
38 H3 0.5865 -2.7700 1.5614 H 1 UNK 0.0272
39 H4 0.6897 -1.5816 2.7907 H 1 UNK 0.0272
40 H5 0.7642 0.8139 -1.3234 H 1 UNK 0.0298
41 H6 1.2395 2.2252 -0.3470 H 1 UNK 0.0298
42 H7 2.9958 -1.3795 2.2894 H 1 UNK 0.0342
43 H8 -1.1330 2.1570 -1.1889 H 1 UNK 0.0626
44 H9 -1.8179 -2.1905 2.1468 H 1 UNK 0.0300
45 H10 -2.0643 -2.1888 0.3941 H 1 UNK 0.0300
46 H11 1.6302 0.5564 2.8392 H 1 UNK 0.0237
47 H12 0.3241 1.6013 2.3340 H 1 UNK 0.0237
48 H13 1.9749 2.0102 1.9333 H 1 UNK 0.0237
49 H14 -3.7747 -0.7483 2.4063 H 1 UNK 0.0699
50 H15 2.5150 -3.1821 0.0064 H 1 UNK 0.0234
51 H16 2.9574 -3.6382 1.6341 H 1 UNK 0.0234
52 H17 4.0618 -2.6983 0.6594 H 1 UNK 0.0234
53 H18 -3.2624 1.3013 2.3484 H 1 UNK 0.0242
54 H19 -4.6466 2.0048 1.5470 H 1 UNK 0.0242
55 H20 -3.0715 2.7422 1.3787 H 1 UNK 0.0242
56 H21 -3.3446 2.6279 -1.1788 H 1 UNK 0.0583
57 H22 -5.5908 -1.6356 -0.2469 H 1 UNK 0.0656
58 H23 -5.0967 1.9847 -2.5610 H 1 UNK 0.0653
59 H24 2.3399 -2.6960 -2.3217 H 1 UNK 0.0375
60 H25 4.0035 -3.2898 -2.2991 H 1 UNK 0.0375
61 H26 6.1953 1.7817 -0.0197 H 1 UNK 0.0736
62 H27 5.3591 2.7970 1.1311 H 1 UNK 0.0736
63 H28 3.0199 -0.9122 -3.8317 H 1 UNK 0.0235
64 H29 3.4136 -2.4748 -4.5073 H 1 UNK 0.0235
65 H30 4.6674 -1.4928 -3.7885 H 1 UNK 0.0235
@<TRIPOS>BOND
1 1 25 1
2 1 33 1
3 2 13 1
4 3 22 1
5 4 33 1
6 5 14 1
7 5 30 1
8 6 18 1
9 7 25 2
10 8 30 2
11 9 31 2
12 10 11 1
13 10 14 1
14 10 16 1
15 10 21 1
16 11 12 1
17 11 15 1
18 12 13 1
19 12 20 1
20 13 18 1
21 13 19 1
22 14 17 1
23 14 25 1
24 15 17 1
25 16 18 1
26 17 24 1
27 19 23 1
28 19 26 1
29 19 27 1
30 20 22 1
31 22 23 1
32 23 28 2
33 27 29 2
34 28 31 1
35 29 31 1
36 30 32 1
37 32 34 1
38 6 35 1
39 11 36 1
40 12 37 1
41 15 38 1
42 15 39 1
43 16 40 1
44 16 41 1
45 17 42 1
46 18 43 1
47 20 44 1
48 20 45 1
49 21 46 1
50 21 47 1
51 21 48 1
52 22 49 1
53 24 50 1
54 24 51 1
55 24 52 1
56 26 53 1
57 26 54 1
58 26 55 1
59 27 56 1
60 28 57 1
61 29 58 1
62 32 59 1
63 32 60 1
64 33 61 1
65 33 62 1
66 34 63 1
67 34 64 1
68 34 65 1
@<TRIPOS>MOLECULE
FDBD00454
61 64 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.1974 -0.0330 -1.6496 O.2 1 UNK -0.2526
2 N -0.3430 -2.1453 -0.2537 N.4 1 UNK 0.2398
3 N1 -2.3011 0.2091 -0.3714 N.am 1 UNK -0.2879
4 N2 5.0514 -0.1089 1.4016 N.4 1 UNK 0.2296
5 N3 -4.4198 0.7179 0.5385 N.am 1 UNK -0.2862
6 C 1.0208 -1.5546 -0.3502 C.3 1 UNK 0.0015
7 C1 1.0140 -0.0585 -0.7848 C.2 1 UNK -0.0206
8 C2 1.7895 -1.7971 1.0016 C.3 1 UNK 0.0025
9 C3 -1.3893 -0.2159 -1.4052 C.3 1 UNK 0.0832
10 C4 -1.1840 -1.7350 -1.3905 C.3 1 UNK -0.0090
11 C5 3.0523 -1.0126 1.0437 C.3 1 UNK 0.0130
12 C6 2.2841 0.6929 -0.6726 C.3 1 UNK -0.0062
13 C7 3.1922 0.1340 0.2346 C.3 1 UNK 0.0165
14 C8 -0.1067 0.5357 -1.2295 C.2 1 UNK -0.0541
15 C9 4.4374 0.6946 0.4655 C.3 1 UNK -0.0188
16 C10 -0.3098 -3.6096 -0.1790 C.3 1 UNK -0.0424
17 C11 4.2179 -1.1461 1.7608 C.3 1 UNK -0.0298
18 C12 2.6844 1.8536 -1.3455 C.3 1 UNK -0.0457
19 C13 4.8517 1.8515 -0.1962 C.3 1 UNK -0.0094
20 C14 3.9459 2.4180 -1.1069 C.3 1 UNK -0.0474
21 C15 -3.6787 0.2724 -0.5715 C.2 1 UNK 0.3028
22 C16 -5.8699 0.8527 0.4964 C.3 1 UNK 0.0133
23 C17 -3.7826 1.0736 1.8039 C.3 1 UNK 0.0133
24 C18 -6.5537 -0.4343 0.9257 C.3 1 UNK -0.0492
25 C19 -3.4057 2.5450 1.8344 C.3 1 UNK -0.0492
26 H -0.7476 -1.7892 0.6123 H 1 UNK 0.2037
27 H1 -1.9370 0.4636 0.5072 H 1 UNK 0.1510
28 H2 5.2734 0.4462 2.2280 H 1 UNK 0.2016
29 H3 5.9063 -0.4937 0.9996 H 1 UNK 0.2016
30 H4 1.5472 -2.0541 -1.1365 H 1 UNK 0.0901
31 H5 2.0209 -2.8380 1.0909 H 1 UNK 0.0328
32 H6 1.1646 -1.4817 1.8109 H 1 UNK 0.0328
33 H7 -1.7988 0.0059 -2.3685 H 1 UNK 0.0596
34 H8 -2.1367 -2.2156 -1.3118 H 1 UNK 0.0836
35 H9 -0.6926 -2.0203 -2.2972 H 1 UNK 0.0836
36 H10 2.5914 -1.9006 1.4230 H 1 UNK 0.0359
37 H11 1.7104 1.2782 -1.3605 H 1 UNK 0.0352
38 H12 2.2804 0.1885 -0.3227 H 1 UNK 0.0366
39 H13 -0.0821 1.5420 -1.4570 H 1 UNK 0.0594
40 H14 5.1776 1.4456 0.2837 H 1 UNK 0.0853
41 H15 0.1122 -4.0032 -1.0801 H 1 UNK 0.0778
42 H16 -1.3052 -3.9832 -0.0584 H 1 UNK 0.0778
43 H17 0.2878 -3.9107 0.6559 H 1 UNK 0.0778
44 H18 4.0084 -1.0991 2.8090 H 1 UNK 0.0817
45 H19 4.6805 -2.0882 1.5526 H 1 UNK 0.0817
46 H20 1.9624 2.6077 -1.1111 H 1 UNK 0.0271
47 H21 2.7559 1.5284 -2.3624 H 1 UNK 0.0271
48 H22 5.7459 1.6144 -0.7339 H 1 UNK 0.0320
49 H23 4.9725 2.5860 0.5725 H 1 UNK 0.0320
50 H24 3.7683 3.4181 -0.7706 H 1 UNK 0.0267
51 H25 4.4419 2.2661 -2.0427 H 1 UNK 0.0267
52 H26 -6.1695 1.0906 -0.5029 H 1 UNK 0.0462
53 H27 -6.1577 1.6311 1.1718 H 1 UNK 0.0462
54 H28 -2.8982 0.4841 1.9272 H 1 UNK 0.0462
55 H29 -4.4754 0.8847 2.5971 H 1 UNK 0.0462
56 H30 -6.2765 -1.2247 0.2599 H 1 UNK 0.0245
57 H31 -7.6150 -0.3006 0.8983 H 1 UNK 0.0245
58 H32 -6.2512 -0.6840 1.9212 H 1 UNK 0.0245
59 H33 -2.7121 2.7519 1.0463 H 1 UNK 0.0245
60 H34 -2.9551 2.7783 2.7765 H 1 UNK 0.0245
61 H35 -4.2844 3.1411 1.7019 H 1 UNK 0.0245
@<TRIPOS>BOND
1 1 21 2
2 2 6 1
3 2 10 1
4 2 16 1
5 3 9 1
6 3 21 am
7 4 15 1
8 4 17 1
9 5 21 am
10 5 22 1
11 5 23 1
12 6 7 1
13 6 8 1
14 7 12 1
15 7 14 2
16 8 11 1
17 9 10 1
18 9 14 1
19 11 13 1
20 11 17 1
21 12 13 1
22 12 18 1
23 13 15 1
24 15 19 1
25 18 20 1
26 19 20 1
27 22 24 1
28 23 25 1
29 2 26 1
30 3 27 1
31 4 28 1
32 4 29 1
33 6 30 1
34 8 31 1
35 8 32 1
36 9 33 1
37 10 34 1
38 10 35 1
39 11 36 1
40 12 37 1
41 13 38 1
42 14 39 1
43 15 40 1
44 16 41 1
45 16 42 1
46 16 43 1
47 17 44 1
48 17 45 1
49 18 46 1
50 18 47 1
51 19 48 1
52 19 49 1
53 20 50 1
54 20 51 1
55 22 52 1
56 22 53 1
57 23 54 1
58 23 55 1
59 24 56 1
60 24 57 1
61 24 58 1
62 25 59 1
63 25 60 1
64 25 61 1
@<TRIPOS>MOLECULE
FDBD00455
58 62 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.6026 0.7423 -0.3960 O.3 1 UNK -0.4725
2 O1 -5.5986 -1.6991 1.1399 O.3 1 UNK -0.4841
3 O2 -4.1539 2.4656 0.8658 O.2 1 UNK -0.2714
4 O3 6.6164 -2.8595 0.3965 O.3 1 UNK -0.4914
5 O4 8.1007 -0.6681 -0.4494 O.3 1 UNK -0.4914
6 N -2.2207 1.2290 0.5006 N.am 1 UNK -0.2954
7 N1 0.6514 1.0362 0.1966 N.pl3 1 UNK -0.2966
8 N2 2.6320 -0.2548 0.2616 N.ar 1 UNK -0.2141
9 N3 2.6931 2.0605 -0.4035 N.ar 1 UNK -0.1992
10 N4 4.7252 3.0847 -1.0017 N.pl3 1 UNK -0.3425
11 C -1.5690 -0.0311 0.1365 C.3 1 UNK 0.0306
12 C1 -1.3383 2.3522 0.8054 C.3 1 UNK 0.0306
13 C2 -0.1290 -0.1206 0.6425 C.3 1 UNK 0.0307
14 C3 -0.0507 2.3053 -0.0143 C.3 1 UNK 0.0307
15 C4 -3.6037 1.4053 0.5594 C.2 1 UNK 0.2598
16 C5 -4.4353 0.2108 0.2295 C.3 1 UNK 0.2092
17 C6 2.0293 0.9470 0.0129 C.ar 1 UNK 0.2201
18 C7 -4.8085 -0.5571 1.4831 C.3 1 UNK 0.1352
19 C8 -6.5990 -0.1951 -0.4876 C.ar 1 UNK 0.1632
20 C9 3.9620 -0.3482 0.0868 C.ar 1 UNK 0.0816
21 C10 -6.5912 -1.3833 0.2485 C.ar 1 UNK 0.1621
22 C11 4.7242 0.7515 -0.3402 C.ar 1 UNK 0.0437
23 C12 4.0231 1.9323 -0.5686 C.ar 1 UNK 0.1291
24 C13 4.6285 -1.5476 0.3257 C.ar 1 UNK 0.0099
25 C14 -7.6561 0.0833 -1.3543 C.ar 1 UNK -0.0163
26 C15 6.1142 0.6420 -0.5197 C.ar 1 UNK -0.0038
27 C16 -7.6183 -2.3128 0.0851 C.ar 1 UNK -0.0163
28 C17 6.0105 -1.6644 0.1495 C.ar 1 UNK 0.1635
29 C18 6.7544 -0.5686 -0.2735 C.ar 1 UNK 0.1623
30 C19 -8.6898 -0.8411 -1.5065 C.ar 1 UNK -0.0581
31 C20 -8.6681 -2.0396 -0.7921 C.ar 1 UNK -0.0581
32 C21 6.7311 -3.7771 -0.6719 C.3 1 UNK 0.0790
33 C22 8.9368 -0.3800 0.6533 C.3 1 UNK 0.0790
34 H 4.2387 3.9247 -1.1660 H 1 UNK 0.1437
35 H1 5.6994 3.0452 -1.1382 H 1 UNK 0.1437
36 H2 -1.5627 -0.1171 -0.9300 H 1 UNK 0.0480
37 H3 -2.1217 -0.8242 0.5952 H 1 UNK 0.0480
38 H4 -1.0874 2.3225 1.8452 H 1 UNK 0.0480
39 H5 -1.8553 3.2558 0.5583 H 1 UNK 0.0480
40 H6 -0.1341 -0.1492 1.7121 H 1 UNK 0.0480
41 H7 0.3186 -1.0090 0.2485 H 1 UNK 0.0480
42 H8 -0.2911 2.4055 -1.0521 H 1 UNK 0.0480
43 H9 0.5856 3.1067 0.2983 H 1 UNK 0.0480
44 H10 -3.9116 -0.4779 -0.4000 H 1 UNK 0.0867
45 H11 -3.9172 -0.8791 1.9800 H 1 UNK 0.0739
46 H12 -5.3744 0.0801 2.1301 H 1 UNK 0.0739
47 H13 4.0895 -2.3695 0.6402 H 1 UNK 0.0677
48 H14 -7.6734 0.9704 -1.8813 H 1 UNK 0.0655
49 H15 6.6598 1.4596 -0.8341 H 1 UNK 0.0663
50 H16 -7.6017 -3.2002 0.6117 H 1 UNK 0.0655
51 H17 -9.4719 -0.6382 -2.1485 H 1 UNK 0.0619
52 H18 -9.4300 -2.7251 -0.9129 H 1 UNK 0.0619
53 H19 7.2244 -4.6629 -0.3299 H 1 UNK 0.0660
54 H20 7.3002 -3.3346 -1.4626 H 1 UNK 0.0660
55 H21 5.7555 -4.0287 -1.0322 H 1 UNK 0.0660
56 H22 9.9604 -0.5001 0.3657 H 1 UNK 0.0660
57 H23 8.7111 -1.0498 1.4566 H 1 UNK 0.0660
58 H24 8.7718 0.6279 0.9723 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 16 1
2 1 19 1
3 2 18 1
4 2 21 1
5 3 15 2
6 4 28 1
7 4 32 1
8 5 29 1
9 5 33 1
10 6 11 1
11 6 12 1
12 6 15 am
13 7 13 1
14 7 14 1
15 7 17 1
16 8 17 ar
17 8 20 ar
18 9 17 ar
19 9 23 ar
20 10 23 1
21 11 13 1
22 12 14 1
23 15 16 1
24 16 18 1
25 19 21 ar
26 19 25 ar
27 20 22 ar
28 20 24 ar
29 21 27 ar
30 22 23 ar
31 22 26 ar
32 24 28 ar
33 25 30 ar
34 26 29 ar
35 27 31 ar
36 28 29 ar
37 30 31 ar
38 10 34 1
39 10 35 1
40 11 36 1
41 11 37 1
42 12 38 1
43 12 39 1
44 13 40 1
45 13 41 1
46 14 42 1
47 14 43 1
48 16 44 1
49 18 45 1
50 18 46 1
51 24 47 1
52 25 48 1
53 26 49 1
54 27 50 1
55 30 51 1
56 31 52 1
57 32 53 1
58 32 54 1
59 32 55 1
60 33 56 1
61 33 57 1
62 33 58 1
@<TRIPOS>MOLECULE
FDBD00456
62 66 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 1.4587 0.1166 -1.2067 F 1 UNK -0.2377
2 F1 3.6554 2.6666 1.5294 F 1 UNK -0.2407
3 O -2.9214 0.4613 -1.2022 O.3 1 UNK -0.3320
4 O1 -3.4861 2.2801 0.1749 O.3 1 UNK -0.3426
5 O2 0.7183 -2.8087 0.7439 O.3 1 UNK -0.3886
6 O3 -4.9721 -0.6757 1.0659 O.2 1 UNK -0.2918
7 O4 -5.3251 -2.6106 -0.8661 O.3 1 UNK -0.3874
8 O5 6.2606 0.4455 -1.9804 O.2 1 UNK -0.2879
9 C -1.5126 -0.6448 0.5083 C.3 1 UNK 0.0123
10 C1 -0.6492 0.6328 0.6086 C.3 1 UNK -0.0240
11 C2 0.7968 0.3557 1.0427 C.3 1 UNK 0.0030
12 C3 -2.8780 -0.0076 0.1431 C.3 1 UNK 0.1640
13 C4 1.4716 -0.5879 -0.0126 C.3 1 UNK 0.1528
14 C5 -2.9569 1.2530 1.0084 C.3 1 UNK 0.0987
15 C6 -1.5116 1.5850 1.4402 C.3 1 UNK -0.0195
16 C7 -0.8796 -1.5420 -0.5716 C.3 1 UNK -0.0150
17 C8 0.6109 -1.8555 -0.3020 C.3 1 UNK 0.0910
18 C9 2.9970 -0.8420 0.3115 C.3 1 UNK 0.0469
19 C10 1.5759 1.6733 1.1848 C.3 1 UNK -0.0117
20 C11 -1.6415 -1.4082 1.8549 C.3 1 UNK -0.0561
21 C12 3.0481 1.4442 1.4972 C.3 1 UNK 0.1237
22 C13 -4.0465 -0.9363 0.2987 C.2 1 UNK 0.1931
23 C14 -3.4814 1.7773 -1.1626 C.3 1 UNK 0.1663
24 C15 3.6693 0.5295 0.4707 C.2 1 UNK -0.0198
25 C16 3.2400 -1.6455 1.6100 C.3 1 UNK -0.0492
26 C17 3.6430 -1.6461 -0.8077 C.2 1 UNK -0.0674
27 C18 -4.0155 -2.1985 -0.5366 C.3 1 UNK 0.1053
28 C19 -4.9154 1.7168 -1.6752 C.3 1 UNK -0.0108
29 C20 -2.6450 2.7106 -2.0333 C.3 1 UNK -0.0108
30 C21 4.7135 0.9339 -0.2698 C.2 1 UNK -0.0121
31 C22 4.6811 -1.2457 -1.5480 C.2 1 UNK -0.0179
32 C23 5.2977 0.0729 -1.3186 C.2 1 UNK 0.1788
33 H 1.6541 -3.0025 0.9099 H 1 UNK 0.2099
34 H1 -5.2848 -3.4192 -1.4003 H 1 UNK 0.2100
35 H2 -0.4280 1.1054 -0.3256 H 1 UNK 0.0312
36 H3 0.8023 -0.1266 1.9978 H 1 UNK 0.0336
37 H4 -3.5714 1.1407 1.8771 H 1 UNK 0.0631
38 H5 -1.2734 2.6046 1.2198 H 1 UNK 0.0294
39 H6 -1.3586 1.4666 2.4926 H 1 UNK 0.0294
40 H7 -0.9578 -1.0451 -1.5160 H 1 UNK 0.0297
41 H8 -1.4081 -2.4724 -0.5637 H 1 UNK 0.0297
42 H9 1.0150 -2.2693 -1.2022 H 1 UNK 0.0626
43 H10 1.1413 2.2461 1.9772 H 1 UNK 0.0300
44 H11 1.5167 2.1906 0.2500 H 1 UNK 0.0300
45 H12 -2.0829 -0.7660 2.5881 H 1 UNK 0.0236
46 H13 -0.6710 -1.7136 2.1861 H 1 UNK 0.0236
47 H14 -2.2595 -2.2709 1.7181 H 1 UNK 0.0236
48 H15 3.1695 0.9613 2.4443 H 1 UNK 0.0699
49 H16 2.8050 -1.1256 2.4378 H 1 UNK 0.0242
50 H17 4.2923 -1.7544 1.7704 H 1 UNK 0.0242
51 H18 2.7909 -2.6126 1.5203 H 1 UNK 0.0242
52 H19 3.2469 -2.5770 -1.0117 H 1 UNK 0.0583
53 H20 -3.4693 -2.0104 -1.4373 H 1 UNK 0.0637
54 H21 -3.5427 -2.9740 0.0290 H 1 UNK 0.0637
55 H22 -5.4884 1.0594 -1.0552 H 1 UNK 0.0281
56 H23 -4.9195 1.3522 -2.6811 H 1 UNK 0.0281
57 H24 -5.3451 2.6964 -1.6491 H 1 UNK 0.0281
58 H25 -1.6423 2.7424 -1.6612 H 1 UNK 0.0281
59 H26 -3.0659 3.6940 -2.0086 H 1 UNK 0.0281
60 H27 -2.6403 2.3498 -3.0406 H 1 UNK 0.0281
61 H28 5.1178 1.8685 -0.1024 H 1 UNK 0.0656
62 H29 5.0535 -1.8642 -2.2854 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 13 1
2 2 21 1
3 3 12 1
4 3 23 1
5 4 14 1
6 4 23 1
7 5 17 1
8 6 22 2
9 7 27 1
10 8 32 2
11 9 10 1
12 9 12 1
13 9 16 1
14 9 20 1
15 10 11 1
16 10 15 1
17 11 13 1
18 11 19 1
19 12 14 1
20 12 22 1
21 13 17 1
22 13 18 1
23 14 15 1
24 16 17 1
25 18 24 1
26 18 25 1
27 18 26 1
28 19 21 1
29 21 24 1
30 22 27 1
31 23 28 1
32 23 29 1
33 24 30 2
34 26 31 2
35 30 32 1
36 31 32 1
37 5 33 1
38 7 34 1
39 10 35 1
40 11 36 1
41 14 37 1
42 15 38 1
43 15 39 1
44 16 40 1
45 16 41 1
46 17 42 1
47 19 43 1
48 19 44 1
49 20 45 1
50 20 46 1
51 20 47 1
52 21 48 1
53 25 49 1
54 25 50 1
55 25 51 1
56 26 52 1
57 27 53 1
58 27 54 1
59 28 55 1
60 28 56 1
61 28 57 1
62 29 58 1
63 29 59 1
64 29 60 1
65 30 61 1
66 31 62 1
@<TRIPOS>MOLECULE
FDBD00457
18 18 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 1.4274 0.0012 0.2288 N.4 1 UNK 0.2345
2 N1 -1.4330 -0.0013 -0.2312 N.4 1 UNK 0.2345
3 C 0.7306 1.2050 -0.2245 C.3 1 UNK 0.0076
4 C1 0.7328 -1.2036 -0.2246 C.3 1 UNK 0.0076
5 C2 -0.7301 1.2004 0.2258 C.3 1 UNK 0.0076
6 C3 -0.7278 -1.2016 0.2259 C.3 1 UNK 0.0076
7 H 1.4661 0.0012 1.2481 H 1 UNK 0.2018
8 H1 2.3693 0.0021 -0.1626 H 1 UNK 0.2018
9 H2 -1.4735 -0.0014 -1.2504 H 1 UNK 0.2018
10 H3 -2.3776 -0.0022 0.1537 H 1 UNK 0.2018
11 H4 0.7663 1.2475 -1.2931 H 1 UNK 0.0867
12 H5 1.2145 2.0581 0.2033 H 1 UNK 0.0867
13 H6 1.2226 -2.0632 0.1829 H 1 UNK 0.0867
14 H7 0.7577 -1.2271 -1.2941 H 1 UNK 0.0867
15 H8 -0.7638 1.2367 1.2947 H 1 UNK 0.0867
16 H9 -1.2142 2.0535 -0.2017 H 1 UNK 0.0867
17 H10 -1.2160 -2.0649 -0.1757 H 1 UNK 0.0867
18 H11 -0.7475 -1.2136 1.2957 H 1 UNK 0.0867
@<TRIPOS>BOND
1 1 3 1
2 1 4 1
3 2 5 1
4 2 6 1
5 3 5 1
6 4 6 1
7 1 7 1
8 1 8 1
9 2 9 1
10 2 10 1
11 3 11 1
12 3 12 1
13 4 13 1
14 4 14 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
@<TRIPOS>MOLECULE
FDBD00458
21 21 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.2044 2.3355 -0.2546 O.2 1 UNK -0.2748
2 O1 2.7476 -1.1847 -0.0754 O.2 1 UNK -0.2754
3 N 1.5193 0.7842 -0.1825 N.am 1 UNK -0.2559
4 C -0.6408 -0.0217 0.2036 C.3 1 UNK 0.0525
5 C1 0.3306 -1.2026 0.0305 C.3 1 UNK 0.0380
6 C2 -1.8236 -0.1142 -0.7580 C.3 1 UNK -0.0417
7 C3 0.2108 1.1937 -0.1161 C.2 1 UNK 0.2256
8 C4 -1.1271 0.0842 1.6520 C.3 1 UNK -0.0508
9 C5 1.6909 -0.5707 -0.0667 C.2 1 UNK 0.2202
10 C6 -2.7032 -1.3038 -0.4328 C.3 1 UNK -0.0643
11 H 2.2699 1.4098 -0.3029 H 1 UNK 0.1575
12 H1 0.1044 -1.7490 -0.8612 H 1 UNK 0.0368
13 H2 0.2664 -1.8999 0.8395 H 1 UNK 0.0368
14 H3 -1.4540 -0.2163 -1.7569 H 1 UNK 0.0273
15 H4 -2.4090 0.7762 -0.6611 H 1 UNK 0.0273
16 H5 -1.7292 -0.7679 1.8893 H 1 UNK 0.0240
17 H6 -1.7081 0.9751 1.7689 H 1 UNK 0.0240
18 H7 -0.2838 0.1194 2.3097 H 1 UNK 0.0240
19 H8 -2.1331 -2.2046 -0.5247 H 1 UNK 0.0230
20 H9 -3.5289 -1.3333 -1.1127 H 1 UNK 0.0230
21 H10 -3.0689 -1.2138 0.5687 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 7 2
2 2 9 2
3 3 7 am
4 3 9 am
5 4 5 1
6 4 6 1
7 4 7 1
8 4 8 1
9 5 9 1
10 6 10 1
11 3 11 1
12 5 12 1
13 5 13 1
14 6 14 1
15 6 15 1
16 8 16 1
17 8 17 1
18 8 18 1
19 10 19 1
20 10 20 1
21 10 21 1
@<TRIPOS>MOLECULE
FDBD00459
23 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -2.3546 2.6599 -0.5229 Cl 1 UNK -0.0584
2 O 1.6926 -1.6986 -1.2164 O.2 1 UNK -0.2465
3 N -2.0899 -1.1792 0.5167 N.ar 1 UNK -0.2127
4 N1 -0.5153 0.8520 -0.6063 N.ar 1 UNK -0.2221
5 N2 -0.2504 -2.6725 0.3395 N.pl3 1 UNK -0.3412
6 N3 2.1600 0.5125 -0.7213 N.am 1 UNK 0.0015
7 N4 -3.9055 0.3375 0.6773 N.pl3 1 UNK -0.3407
8 N5 3.6599 1.7951 0.6579 N.pl3 1 UNK -0.2907
9 N6 2.6926 -0.1091 1.4587 N.pl3 1 UNK -0.2907
10 C -0.0703 -0.3859 -0.3913 C.ar 1 UNK 0.1858
11 C1 -0.8098 -1.3886 0.1504 C.ar 1 UNK 0.1508
12 C2 -2.5686 0.0638 0.3118 C.ar 1 UNK 0.1555
13 C3 -1.7954 1.0616 -0.2398 C.ar 1 UNK 0.1695
14 C4 1.3465 -0.5957 -0.8037 C.2 1 UNK 0.3621
15 C5 2.8080 0.7473 0.3896 C.2 1 UNK 0.3748
16 H -0.7938 -3.3931 0.7328 H 1 UNK 0.1438
17 H1 0.6827 -2.8463 0.0779 H 1 UNK 0.1438
18 H2 -4.4629 -0.3716 1.0719 H 1 UNK 0.1438
19 H3 -4.2797 1.2373 0.5374 H 1 UNK 0.1438
20 H4 3.8286 2.4805 -0.0284 H 1 UNK 0.2545
21 H5 4.1004 1.8589 1.5361 H 1 UNK 0.2545
22 H6 2.1112 -0.9010 1.3945 H 1 UNK 0.2545
23 H7 3.1913 0.0695 2.2885 H 1 UNK 0.2545
@<TRIPOS>BOND
1 1 13 1
2 2 14 2
3 3 11 ar
4 3 12 ar
5 4 10 ar
6 4 13 ar
7 5 11 1
8 6 14 1
9 6 15 2
10 7 12 1
11 8 15 1
12 9 15 1
13 10 11 ar
14 10 14 1
15 12 13 ar
16 5 16 1
17 5 17 1
18 7 18 1
19 7 19 1
20 8 20 1
21 8 21 1
22 9 22 1
23 9 23 1
@<TRIPOS>MOLECULE
FDBD00460
56 59 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 14.7308 -9.8378 -1.3502 C.3 1 UNK 0.0756
2 C1 14.6596 -11.3761 -1.3618 C.3 1 UNK 0.1515
3 C2 13.3535 -9.2151 -1.6725 C.3 1 UNK 0.0768
4 C3 15.2428 -9.3531 0.0227 C.3 1 UNK 0.0578
5 C4 13.5975 -11.8394 -0.4032 C.2 1 UNK 0.1941
6 C5 16.0044 -11.9332 -0.9678 C.2 1 UNK -0.0828
7 O 14.3132 -11.8231 -2.6773 O.3 1 UNK -0.3764
8 C6 12.1147 -10.0582 -1.2653 C.3 1 UNK 0.0459
9 O1 13.2655 -8.7963 -3.0400 O.3 1 UNK -0.3905
10 C7 16.5434 -10.0013 0.4187 C.2 1 UNK 0.2383
11 N 14.2151 -9.3328 1.0805 N.4 1 UNK 0.2395
12 C8 12.4082 -11.2235 -0.3466 C.2 1 UNK -0.0054
13 O2 13.8544 -12.8352 0.3602 O.2 1 UNK -0.2890
14 C9 16.9044 -11.2106 -0.0386 C.1 1 UNK -0.1213
15 O3 16.3431 -13.0047 -1.4437 O.3 1 UNK -0.8242
16 C10 11.0767 -9.0806 -0.6589 C.3 1 UNK 0.0980
17 O4 17.2975 -9.3426 1.2088 O.2 1 UNK -0.2782
18 C11 14.3011 -8.0541 1.7998 C.3 1 UNK -0.0426
19 C12 14.3262 -10.4312 2.0543 C.3 1 UNK -0.0426
20 C13 11.3508 -11.6723 0.5847 C.2 1 UNK -0.1225
21 C14 18.1874 -11.8344 0.3653 C.2 1 UNK -0.0493
22 C15 9.8371 -9.8111 -0.1390 C.ar 1 UNK -0.0061
23 C16 10.6763 -8.0202 -1.7072 C.3 1 UNK -0.0312
24 C17 9.9810 -11.0359 0.5190 C.ar 1 UNK 0.0098
25 O5 11.5643 -12.5587 1.3960 O.3 1 UNK -0.8283
26 N1 18.5108 -13.0560 -0.0963 N.pl3 1 UNK -0.3682
27 O6 18.9494 -11.2450 1.1145 O.3 1 UNK -0.8122
28 C18 8.5656 -9.2538 -0.3029 C.ar 1 UNK -0.0551
29 C19 8.8634 -11.6476 1.0986 C.ar 1 UNK 0.1234
30 C20 7.4463 -9.8757 0.2541 C.ar 1 UNK -0.0579
31 C21 7.6015 -11.0609 0.9760 C.ar 1 UNK -0.0196
32 O7 8.9969 -12.8432 1.7956 O.3 1 UNK -0.5062
33 O8 11.6583 -8.4048 0.4591 O.3 1 UNK -0.3835
34 H 15.4139 -9.5198 -2.1099 H 1 UNK 0.0422
35 H1 13.3114 -8.3556 -1.0366 H 1 UNK 0.0606
36 H2 15.4768 -8.3169 -0.1057 H 1 UNK 0.0947
37 H3 13.4477 -11.4614 -2.9243 H 1 UNK 0.2112
38 H4 11.7317 -10.5383 -2.1415 H 1 UNK 0.0406
39 H5 13.3034 -9.5734 -3.6192 H 1 UNK 0.2098
40 H6 13.3171 -9.4519 0.6116 H 1 UNK 0.2035
41 H7 15.2572 -7.9750 2.2736 H 1 UNK 0.0778
42 H8 13.5308 -8.0094 2.5412 H 1 UNK 0.0778
43 H9 14.1779 -7.2469 1.1083 H 1 UNK 0.0778
44 H10 15.2567 -10.3521 2.5766 H 1 UNK 0.0778
45 H11 14.2841 -11.3689 1.5406 H 1 UNK 0.0778
46 H12 13.5185 -10.3710 2.7535 H 1 UNK 0.0778
47 H13 10.2378 -8.5043 -2.5547 H 1 UNK 0.0261
48 H14 11.5456 -7.4782 -2.0162 H 1 UNK 0.0261
49 H15 9.9680 -7.3432 -1.2772 H 1 UNK 0.0261
50 H16 17.8968 -13.5323 -0.7007 H 1 UNK 0.1414
51 H17 19.3615 -13.4737 0.1703 H 1 UNK 0.1414
52 H18 8.4536 -8.3786 -0.8381 H 1 UNK 0.0621
53 H19 6.5089 -9.4614 0.1328 H 1 UNK 0.0619
54 H20 6.7822 -11.5044 1.4199 H 1 UNK 0.0654
55 H21 9.8397 -13.2433 1.8824 H 1 UNK 0.2922
56 H22 11.9174 -9.0549 1.1308 H 1 UNK 0.2106
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 2 7 1
7 3 8 1
8 3 9 1
9 4 10 1
10 4 11 1
11 5 12 0
12 5 13 2
13 6 14 2
14 6 15 0
15 8 12 1
16 8 16 1
17 10 14 0
18 10 17 2
19 11 18 1
20 11 19 1
21 12 20 2
22 14 21 2
23 16 22 1
24 16 23 1
25 16 33 1
26 20 24 1
27 20 25 0
28 21 26 1
29 21 27 0
30 22 24 ar
31 22 28 ar
32 24 29 ar
33 28 30 ar
34 29 31 ar
35 29 32 1
36 30 31 ar
37 1 34 1
38 3 35 1
39 4 36 1
40 7 37 1
41 8 38 1
42 9 39 1
43 11 40 1
44 18 41 1
45 18 42 1
46 18 43 1
47 19 44 1
48 19 45 1
49 19 46 1
50 23 47 1
51 23 48 1
52 23 49 1
53 26 50 1
54 26 51 1
55 28 52 1
56 30 53 1
57 31 54 1
58 32 55 1
59 33 56 1
@<TRIPOS>MOLECULE
FDBD00461
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -5.6794 -2.7125 0.1519 Cl 1 UNK -0.1173
2 F 1.2569 -0.4027 -1.2986 F 1 UNK -0.2377
3 F1 3.4492 3.0211 0.2190 F 1 UNK -0.2407
4 O -3.0626 -0.0549 -2.0211 O.3 1 UNK -0.3802
5 O1 0.0000 -2.0251 1.6626 O.3 1 UNK -0.3886
6 O2 -5.2108 0.1869 0.5857 O.2 1 UNK -0.2931
7 O3 6.1199 -0.7196 -1.4886 O.2 1 UNK -0.2879
8 C -1.9295 -0.1096 0.1528 C.3 1 UNK 0.0095
9 C1 -0.9455 1.0189 -0.2268 C.3 1 UNK -0.0262
10 C2 0.4164 0.9015 0.4744 C.3 1 UNK 0.0029
11 C3 1.0831 -0.4598 0.0756 C.3 1 UNK 0.1528
12 C4 -3.1878 0.3454 -0.6501 C.3 1 UNK 0.1329
13 C5 -1.7746 2.2821 -0.0172 C.3 1 UNK -0.0436
14 C6 -1.2903 -1.4433 -0.2894 C.3 1 UNK -0.0151
15 C7 -3.1617 1.9064 -0.5988 C.3 1 UNK -0.0072
16 C8 0.1234 -1.6679 0.2954 C.3 1 UNK 0.0910
17 C9 2.5356 -0.6085 0.6801 C.3 1 UNK 0.0469
18 C10 1.3170 2.0896 0.0976 C.3 1 UNK -0.0117
19 C11 -2.2622 -0.1481 1.6701 C.3 1 UNK -0.0562
20 C12 2.7202 1.9600 0.6733 C.3 1 UNK 0.1237
21 C13 3.3333 0.6400 0.2766 C.2 1 UNK -0.0198
22 C14 -4.4657 -0.3295 -0.2456 C.2 1 UNK 0.1798
23 C15 -4.2793 2.5857 0.1866 C.3 1 UNK -0.0594
24 C16 2.5729 -0.7096 2.2228 C.3 1 UNK -0.0492
25 C17 3.1939 -1.8765 0.1552 C.2 1 UNK -0.0674
26 C18 4.4801 0.5946 -0.4197 C.2 1 UNK -0.0121
27 C19 -4.7513 -1.6522 -0.9191 C.3 1 UNK 0.0838
28 C20 4.3341 -1.9252 -0.5402 C.2 1 UNK -0.0179
29 C21 5.0646 -0.6872 -0.8647 C.2 1 UNK 0.1788
30 H -2.2553 0.3291 -2.3976 H 1 UNK 0.2108
31 H1 0.8819 -2.1686 2.0402 H 1 UNK 0.2099
32 H2 -0.5919 0.9936 -1.2364 H 1 UNK 0.0311
33 H3 0.2782 0.9231 1.5352 H 1 UNK 0.0336
34 H4 -1.3501 3.1101 -0.5455 H 1 UNK 0.0272
35 H5 -1.8210 2.5843 1.0082 H 1 UNK 0.0272
36 H6 -1.2209 -1.4491 -1.3571 H 1 UNK 0.0297
37 H7 -1.9141 -2.2309 0.0785 H 1 UNK 0.0297
38 H8 -3.3302 2.2675 -1.5918 H 1 UNK 0.0330
39 H9 0.5865 -2.4711 -0.2387 H 1 UNK 0.0626
40 H10 0.8739 2.9888 0.4717 H 1 UNK 0.0300
41 H11 1.4025 2.1086 -0.9688 H 1 UNK 0.0300
42 H12 -2.7041 0.7816 1.9621 H 1 UNK 0.0236
43 H13 -1.3633 -0.3067 2.2284 H 1 UNK 0.0236
44 H14 -2.9483 -0.9458 1.8647 H 1 UNK 0.0236
45 H15 2.6998 1.9739 1.7430 H 1 UNK 0.0699
46 H16 -4.2176 2.2986 1.2155 H 1 UNK 0.0233
47 H17 -5.2269 2.2872 -0.2108 H 1 UNK 0.0233
48 H18 -4.1773 3.6478 0.1059 H 1 UNK 0.0233
49 H19 2.1201 0.1615 2.6484 H 1 UNK 0.0242
50 H20 3.5888 -0.7800 2.5512 H 1 UNK 0.0242
51 H21 2.0356 -1.5802 2.5363 H 1 UNK 0.0242
52 H22 2.7209 -2.7722 0.3525 H 1 UNK 0.0583
53 H23 4.9650 1.4761 -0.6496 H 1 UNK 0.0656
54 H24 -5.3129 -1.4772 -1.8129 H 1 UNK 0.0509
55 H25 -3.8213 -2.1274 -1.1519 H 1 UNK 0.0509
56 H26 4.7056 -2.8361 -0.8521 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 27 1
2 2 11 1
3 3 20 1
4 4 12 1
5 5 16 1
6 6 22 2
7 7 29 2
8 8 9 1
9 8 12 1
10 8 14 1
11 8 19 1
12 9 10 1
13 9 13 1
14 10 11 1
15 10 18 1
16 11 16 1
17 11 17 1
18 12 15 1
19 12 22 1
20 13 15 1
21 14 16 1
22 15 23 1
23 17 21 1
24 17 24 1
25 17 25 1
26 18 20 1
27 20 21 1
28 21 26 2
29 22 27 1
30 25 28 2
31 26 29 1
32 28 29 1
33 4 30 1
34 5 31 1
35 9 32 1
36 10 33 1
37 13 34 1
38 13 35 1
39 14 36 1
40 14 37 1
41 15 38 1
42 16 39 1
43 18 40 1
44 18 41 1
45 19 42 1
46 19 43 1
47 19 44 1
48 20 45 1
49 23 46 1
50 23 47 1
51 23 48 1
52 24 49 1
53 24 50 1
54 24 51 1
55 25 52 1
56 26 53 1
57 27 54 1
58 27 55 1
59 28 56 1
@<TRIPOS>MOLECULE
FDBD00462
61 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 6.1473 4.3298 0.8821 O.3 1 UNK -0.3868
2 H 6.8120 4.7685 0.3284 H 1 UNK 0.2100
3 C 6.3877 2.9205 0.8889 C.3 1 UNK 0.0921
4 H1 7.3605 2.7189 1.2863 H 1 UNK 0.0644
5 C1 5.3306 2.2269 1.7688 C.3 1 UNK -0.0339
6 H2 5.5064 1.1715 1.7725 H 1 UNK 0.0256
7 H3 5.3962 2.6029 2.7684 H 1 UNK 0.0256
8 H4 4.3548 2.4246 1.3767 H 1 UNK 0.0256
9 C2 6.3100 2.3845 -0.5533 C.3 1 UNK -0.0051
10 H5 7.1107 2.8008 -1.1282 H 1 UNK 0.0840
11 H6 5.3720 2.6637 -0.9858 H 1 UNK 0.0840
12 N 6.4277 0.9195 -0.5477 N.4 1 UNK 0.2445
13 H7 5.9713 0.5591 0.2903 H 1 UNK 0.2039
14 C3 7.8407 0.5169 -0.5155 C.3 1 UNK 0.0096
15 H8 8.1371 0.1532 -1.4772 H 1 UNK 0.0868
16 H9 8.4488 1.3590 -0.2584 H 1 UNK 0.0868
17 C4 8.0173 -0.5904 0.5398 C.3 1 UNK 0.0100
18 H10 7.9494 -0.1677 1.5204 H 1 UNK 0.0868
19 H11 8.9760 -1.0501 0.4196 H 1 UNK 0.0868
20 N1 6.9626 -1.5981 0.3613 N.4 1 UNK 0.2507
21 H12 6.1411 -1.1448 -0.0388 H 1 UNK 0.2044
22 C5 7.4092 -2.6471 -0.5652 C.3 1 UNK 0.0719
23 H13 8.0392 -2.2219 -1.3183 H 1 UNK 0.0934
24 H14 7.9598 -3.3906 -0.0277 H 1 UNK 0.0934
25 C6 6.2054 -3.2750 -1.2037 C.2 1 UNK 0.3997
26 O1 5.7871 -2.7825 -2.2851 O.co2 1 UNK -0.2403
27 O2 5.6768 -4.2615 -0.6255 O.co2 1 UNK -0.2403
28 C7 6.5881 -2.1783 1.6584 C.3 1 UNK 0.0100
29 H15 6.3126 -3.2042 1.5299 H 1 UNK 0.0868
30 H16 7.4183 -2.1197 2.3309 H 1 UNK 0.0868
31 C8 5.3988 -1.3879 2.2356 C.3 1 UNK 0.0100
32 H17 5.7087 -0.3858 2.4469 H 1 UNK 0.0868
33 H18 5.0630 -1.8579 3.1363 H 1 UNK 0.0868
34 N2 4.2998 -1.3617 1.2591 N.4 1 UNK 0.2507
35 H19 4.6660 -1.1623 0.3282 H 1 UNK 0.2044
36 C9 3.6345 -2.6740 1.2218 C.3 1 UNK 0.0719
37 H20 4.3797 -3.4335 1.1087 H 1 UNK 0.0934
38 H21 3.0914 -2.8181 2.1324 H 1 UNK 0.0934
39 C10 2.6832 -2.7563 0.0628 C.2 1 UNK 0.3997
40 O3 3.1628 -2.9023 -1.0925 O.co2 1 UNK -0.2403
41 O4 1.4502 -2.6739 0.3068 O.co2 1 UNK -0.2403
42 C11 3.3475 -0.3061 1.6361 C.3 1 UNK 0.0100
43 H22 2.5913 -0.7233 2.2678 H 1 UNK 0.0868
44 H23 3.8669 0.4704 2.1577 H 1 UNK 0.0868
45 C12 2.6868 0.2801 0.3736 C.3 1 UNK 0.0100
46 H24 1.9664 1.0174 0.6605 H 1 UNK 0.0868
47 H25 2.2020 -0.5034 -0.1705 H 1 UNK 0.0868
48 N3 3.7104 0.9047 -0.4768 N.4 1 UNK 0.2507
49 H26 4.4306 1.3059 0.1238 H 1 UNK 0.2044
50 C13 3.1092 1.9748 -1.2853 C.3 1 UNK 0.0719
51 H27 3.6276 2.0521 -2.2181 H 1 UNK 0.0934
52 H28 2.0795 1.7485 -1.4681 H 1 UNK 0.0934
53 C14 3.2121 3.2768 -0.5452 C.2 1 UNK 0.3997
54 O5 2.6289 3.3763 0.5672 O.co2 1 UNK -0.2403
55 O6 3.8791 4.2047 -1.0753 O.co2 1 UNK -0.2403
56 C15 4.3373 -0.0977 -1.3516 C.3 1 UNK 0.0100
57 H29 4.3897 -1.0331 -0.8347 H 1 UNK 0.0868
58 H30 3.7523 -0.2082 -2.2407 H 1 UNK 0.0868
59 C16 5.7612 0.3537 -1.7296 C.3 1 UNK 0.0096
60 H31 5.7069 1.0969 -2.4975 H 1 UNK 0.0868
61 H32 6.3191 -0.4874 -2.0849 H 1 UNK 0.0868
@<TRIPOS>BOND
1 3 1 1
2 53 55 ar
3 25 27 ar
4 53 54 ar
5 25 26 ar
6 39 41 ar
7 39 40 ar
8 59 12 1
9 14 12 1
10 12 9 1
11 20 17 1
12 28 20 1
13 20 22 1
14 48 56 1
15 45 48 1
16 48 50 1
17 34 31 1
18 34 42 1
19 36 34 1
20 56 59 1
21 17 14 1
22 31 28 1
23 42 45 1
24 9 3 1
25 3 5 1
26 22 25 1
27 50 53 1
28 36 39 1
29 1 2 1
30 12 13 1
31 20 21 1
32 48 49 1
33 34 35 1
34 59 61 1
35 59 60 1
36 14 16 1
37 14 15 1
38 17 19 1
39 17 18 1
40 56 58 1
41 56 57 1
42 28 30 1
43 28 29 1
44 45 47 1
45 45 46 1
46 31 33 1
47 31 32 1
48 42 44 1
49 42 43 1
50 9 11 1
51 9 10 1
52 3 4 1
53 22 24 1
54 22 23 1
55 50 52 1
56 50 51 1
57 36 38 1
58 36 37 1
59 5 8 1
60 5 7 1
61 5 6 1
@<TRIPOS>MOLECULE
FDBD00463
49 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.5394 -1.7102 2.6460 O.3 1 UNK -0.3819
2 O1 -3.2137 2.6856 -1.7309 O.3 1 UNK -0.5060
3 O2 -1.3958 3.5342 1.0335 O.2 1 UNK -0.2703
4 N -0.6017 -2.8328 -0.3105 N.4 1 UNK 0.2310
5 N1 0.0530 2.7983 -0.5845 N.am 1 UNK -0.3252
6 C 0.7643 -3.3273 -0.4839 C.3 1 UNK -0.0251
7 C1 1.7902 -2.3015 0.0332 C.3 1 UNK -0.0060
8 C2 -0.8632 -2.5238 1.0864 C.3 1 UNK -0.0026
9 C3 1.8240 -0.9732 -0.7378 C.3 1 UNK -0.0226
10 C4 -2.2944 -2.0042 1.2714 C.3 1 UNK 0.1197
11 C5 1.0137 -3.6332 -1.9611 C.3 1 UNK -0.0216
12 C6 -2.5348 -0.7448 0.4682 C.ar 1 UNK -0.0131
13 C7 2.8815 -0.0133 -0.2537 C.ar 1 UNK -0.0472
14 C8 -1.7298 0.3601 0.6852 C.ar 1 UNK -0.0403
15 C9 -3.5559 -0.7248 -0.4659 C.ar 1 UNK -0.0524
16 C10 2.5702 0.8948 0.7471 C.ar 1 UNK -0.0586
17 C11 4.1477 -0.0540 -0.8176 C.ar 1 UNK -0.0586
18 C12 -1.9531 1.5212 -0.0549 C.ar 1 UNK 0.0781
19 C13 -3.7790 0.4364 -1.2061 C.ar 1 UNK -0.0191
20 C14 -2.9775 1.5593 -1.0006 C.ar 1 UNK 0.1290
21 C15 3.5481 1.7832 1.1945 C.ar 1 UNK -0.0615
22 C16 5.1257 0.8342 -0.3700 C.ar 1 UNK -0.0615
23 C17 4.8258 1.7528 0.6360 C.ar 1 UNK -0.0617
24 C18 -1.1059 2.6829 0.1761 C.2 1 UNK 0.2451
25 H -2.3903 -2.5070 3.1786 H 1 UNK 0.2105
26 H1 -2.6828 3.4469 -1.6028 H 1 UNK 0.2922
27 H2 -1.2587 -3.5472 -0.6241 H 1 UNK 0.2017
28 H3 -0.7147 -1.9818 -0.8613 H 1 UNK 0.2017
29 H4 0.6509 3.5699 -0.4567 H 1 UNK 0.1453
30 H5 0.2753 2.1083 -1.2506 H 1 UNK 0.1453
31 H6 0.8809 -4.2245 0.0873 H 1 UNK 0.0848
32 H7 2.7622 -2.7449 -0.0264 H 1 UNK 0.0323
33 H8 1.4945 -2.0601 1.0328 H 1 UNK 0.0323
34 H9 -0.1731 -1.7750 1.4150 H 1 UNK 0.0843
35 H10 -0.7460 -3.4176 1.6628 H 1 UNK 0.0843
36 H11 0.8690 -0.5011 -0.6378 H 1 UNK 0.0315
37 H12 2.0605 -1.2096 -1.7542 H 1 UNK 0.0315
38 H13 -2.9559 -2.7724 0.9290 H 1 UNK 0.0698
39 H14 0.8979 -2.7378 -2.5353 H 1 UNK 0.0284
40 H15 0.3102 -4.3660 -2.2973 H 1 UNK 0.0284
41 H16 2.0076 -4.0099 -2.0845 H 1 UNK 0.0284
42 H17 -0.9733 0.3253 1.3863 H 1 UNK 0.0630
43 H18 -4.1453 -1.5591 -0.6131 H 1 UNK 0.0622
44 H19 1.6234 0.9131 1.1572 H 1 UNK 0.0620
45 H20 4.3645 -0.7353 -1.5618 H 1 UNK 0.0620
46 H21 -4.5371 0.4646 -1.9058 H 1 UNK 0.0654
47 H22 3.3262 2.4629 1.9387 H 1 UNK 0.0618
48 H23 6.0711 0.8117 -0.7831 H 1 UNK 0.0618
49 H24 5.5494 2.4100 0.9671 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 10 1
2 2 20 1
3 3 24 2
4 4 6 1
5 4 8 1
6 5 24 am
7 6 7 1
8 6 11 1
9 7 9 1
10 8 10 1
11 9 13 1
12 10 12 1
13 12 14 ar
14 12 15 ar
15 13 16 ar
16 13 17 ar
17 14 18 ar
18 15 19 ar
19 16 21 ar
20 17 22 ar
21 18 20 ar
22 18 24 1
23 19 20 ar
24 21 23 ar
25 22 23 ar
26 1 25 1
27 2 26 1
28 4 27 1
29 4 28 1
30 5 29 1
31 5 30 1
32 6 31 1
33 7 32 1
34 7 33 1
35 8 34 1
36 8 35 1
37 9 36 1
38 9 37 1
39 10 38 1
40 11 39 1
41 11 40 1
42 11 41 1
43 14 42 1
44 15 43 1
45 16 44 1
46 17 45 1
47 19 46 1
48 21 47 1
49 22 48 1
50 23 49 1
@<TRIPOS>MOLECULE
FDBD00464
34 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.3530 2.5036 -0.5941 S.2 1 UNK -0.0181
2 O -1.4203 -1.9967 -1.3211 O.2 1 UNK -0.2743
3 O1 0.1919 0.5733 2.2736 O.2 1 UNK -0.2743
4 N -2.1746 0.1410 -0.9696 N.am 1 UNK -0.2667
5 N1 -1.3693 1.4243 0.8243 N.am 1 UNK -0.2667
6 C -0.1228 -0.5850 0.1653 C.3 1 UNK 0.1255
7 C1 1.0133 -0.0517 -0.7257 C.3 1 UNK -0.0215
8 C2 2.2731 0.3143 0.0806 C.3 1 UNK -0.0493
9 C3 0.3444 -1.8659 0.8718 C.3 1 UNK -0.0332
10 C4 -1.2962 -0.9104 -0.7560 C.2 1 UNK 0.2338
11 C5 -0.4159 0.4929 1.2064 C.2 1 UNK 0.2338
12 C6 1.3674 -1.0938 -1.7898 C.3 1 UNK -0.0610
13 C7 3.3939 0.9088 -0.7756 C.3 1 UNK -0.0556
14 C8 -0.7798 -2.4825 1.6731 C.3 1 UNK -0.0639
15 C9 -2.2374 1.3096 -0.2407 C.2 1 UNK 0.1429
16 C10 4.5852 1.3184 0.0775 C.3 1 UNK -0.0653
17 H -2.8139 0.0439 -1.7120 H 1 UNK 0.1565
18 H1 -1.4323 2.2450 1.3644 H 1 UNK 0.1565
19 H2 0.6595 0.8457 -1.1888 H 1 UNK 0.0313
20 H3 2.6418 -0.5718 0.5537 H 1 UNK 0.0268
21 H4 1.9870 1.0633 0.7892 H 1 UNK 0.0268
22 H5 1.1536 -1.6274 1.5300 H 1 UNK 0.0277
23 H6 0.6602 -2.5691 0.1298 H 1 UNK 0.0277
24 H7 1.7193 -1.9848 -1.3132 H 1 UNK 0.0233
25 H8 2.1325 -0.7052 -2.4289 H 1 UNK 0.0233
26 H9 0.4979 -1.3198 -2.3710 H 1 UNK 0.0233
27 H10 3.0205 1.7702 -1.2889 H 1 UNK 0.0263
28 H11 3.7180 0.1635 -1.4715 H 1 UNK 0.0263
29 H12 -1.1067 -1.7900 2.4204 H 1 UNK 0.0230
30 H13 -0.4324 -3.3781 2.1444 H 1 UNK 0.0230
31 H14 -1.5959 -2.7158 1.0216 H 1 UNK 0.0230
32 H15 4.2803 2.0647 0.7811 H 1 UNK 0.0230
33 H16 5.3549 1.7144 -0.5514 H 1 UNK 0.0230
34 H17 4.9582 0.4641 0.6029 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 15 2
2 2 10 2
3 3 11 2
4 4 10 am
5 4 15 1
6 5 11 am
7 5 15 1
8 6 7 1
9 6 9 1
10 6 10 1
11 6 11 1
12 7 8 1
13 7 12 1
14 8 13 1
15 9 14 1
16 13 16 1
17 4 17 1
18 5 18 1
19 7 19 1
20 8 20 1
21 8 21 1
22 9 22 1
23 9 23 1
24 12 24 1
25 12 25 1
26 12 26 1
27 13 27 1
28 13 28 1
29 14 29 1
30 14 30 1
31 14 31 1
32 16 32 1
33 16 33 1
34 16 34 1
@<TRIPOS>MOLECULE
FDBD00465
27 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.0283 -0.4458 -0.0086 O.3 1 UNK -0.4874
2 O1 5.4979 0.2353 0.0174 O.3 1 UNK -0.5068
3 C -2.2078 0.3639 -0.0360 C.ar 1 UNK -0.0104
4 C1 -0.7635 0.7332 -0.0842 C.3 1 UNK 0.1146
5 C2 1.3880 -0.2768 -0.0024 C.ar 1 UNK 0.1212
6 C3 -2.9004 0.1018 -1.2181 C.ar 1 UNK -0.0554
7 C4 -2.8659 0.2800 1.1911 C.ar 1 UNK -0.0554
8 C5 1.9222 1.0052 -0.0683 C.ar 1 UNK -0.0165
9 C6 2.2199 -1.3886 0.0698 C.ar 1 UNK -0.0165
10 C7 -4.2510 -0.2439 -1.1732 C.ar 1 UNK -0.0614
11 C8 -4.2164 -0.0658 1.2358 C.ar 1 UNK -0.0614
12 C9 -4.9090 -0.3277 0.0536 C.ar 1 UNK -0.0617
13 C10 3.3064 1.1777 -0.0624 C.ar 1 UNK -0.0167
14 C11 3.6041 -1.2159 0.0758 C.ar 1 UNK -0.0167
15 C12 4.1472 0.0674 0.0098 C.ar 1 UNK 0.1171
16 H 5.8631 1.0970 -0.0269 H 1 UNK 0.2921
17 H1 -0.5561 1.2443 -1.0011 H 1 UNK 0.0748
18 H2 -0.5306 1.3736 0.7407 H 1 UNK 0.0748
19 H3 -2.4135 0.1637 -2.1259 H 1 UNK 0.0621
20 H4 -2.3536 0.4738 2.0658 H 1 UNK 0.0621
21 H5 1.2977 1.8251 -0.1213 H 1 UNK 0.0655
22 H6 1.8153 -2.3367 0.1187 H 1 UNK 0.0655
23 H7 -4.7634 -0.4377 -2.0478 H 1 UNK 0.0618
24 H8 -4.7033 -0.1279 2.1436 H 1 UNK 0.0618
25 H9 -5.9083 -0.5835 0.0868 H 1 UNK 0.0618
26 H10 3.7083 2.1270 -0.1115 H 1 UNK 0.0655
27 H11 4.2264 -2.0375 0.1291 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 4 1
2 1 5 1
3 2 15 1
4 3 4 1
5 3 6 ar
6 3 7 ar
7 5 8 ar
8 5 9 ar
9 6 10 ar
10 7 11 ar
11 8 13 ar
12 9 14 ar
13 10 12 ar
14 11 12 ar
15 13 15 ar
16 14 15 ar
17 2 16 1
18 4 17 1
19 4 18 1
20 6 19 1
21 7 20 1
22 8 21 1
23 9 22 1
24 10 23 1
25 11 24 1
26 12 25 1
27 13 26 1
28 14 27 1
@<TRIPOS>MOLECULE
FDBD00466
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -2.9801 -2.1926 -0.1496 F 1 UNK -0.2035
2 O 3.4284 -1.1106 0.7095 O.3 1 UNK -0.4436
3 O1 -6.9538 0.7586 -0.5818 O.3 1 UNK -0.3767
4 O2 1.7217 -2.5697 0.3904 O.2 1 UNK -0.2259
5 O3 6.7270 1.8462 -0.0687 O.2 1 UNK -0.2761
6 N 1.3544 -0.2369 0.5377 N.am 1 UNK -0.2336
7 N1 -4.2275 0.3045 -0.0721 N.pl3 1 UNK -0.3233
8 N2 5.4810 0.0688 -0.9089 N.am 1 UNK -0.3120
9 C 3.6012 0.3109 0.6236 C.3 1 UNK 0.1361
10 C1 2.2144 0.8719 0.8538 C.3 1 UNK 0.0616
11 C2 -4.8387 -0.1700 -1.3213 C.3 1 UNK 0.0358
12 C3 -4.9297 1.4120 0.5854 C.3 1 UNK 0.0358
13 C4 -0.0548 -0.1010 0.3834 C.ar 1 UNK 0.0424
14 C5 4.1678 0.6554 -0.7469 C.3 1 UNK 0.0503
15 C6 -2.8437 0.1682 0.0792 C.ar 1 UNK 0.0656
16 C7 -6.3282 -0.4125 -1.1060 C.3 1 UNK 0.0634
17 C8 -6.4147 1.0855 0.6985 C.3 1 UNK 0.0634
18 C9 2.0989 -1.4136 0.5191 C.2 1 UNK 0.4077
19 C10 -0.8474 -1.2319 0.1876 C.ar 1 UNK -0.0031
20 C11 -0.6424 1.1632 0.4285 C.ar 1 UNK -0.0382
21 C12 -2.2277 -1.0988 0.0372 C.ar 1 UNK 0.1461
22 C13 -2.0228 1.2964 0.2778 C.ar 1 UNK -0.0361
23 C14 6.6481 0.7203 -0.5533 C.2 1 UNK 0.2100
24 C15 7.8687 -0.1241 -0.8032 C.3 1 UNK 0.0121
25 H 5.5466 -0.8365 -1.2901 H 1 UNK 0.1488
26 H1 4.2885 0.7184 1.3353 H 1 UNK 0.0766
27 H2 2.0882 1.1774 1.8715 H 1 UNK 0.0507
28 H3 2.0108 1.7419 0.2651 H 1 UNK 0.0507
29 H4 -4.3696 -1.0835 -1.6220 H 1 UNK 0.0486
30 H5 -4.7070 0.5698 -2.0830 H 1 UNK 0.0486
31 H6 -4.8049 2.3045 0.0085 H 1 UNK 0.0486
32 H7 -4.5236 1.5568 1.5647 H 1 UNK 0.0486
33 H8 3.5152 0.2748 -1.5046 H 1 UNK 0.0499
34 H9 4.2483 1.7189 -0.8332 H 1 UNK 0.0499
35 H10 -6.7826 -0.6662 -2.0409 H 1 UNK 0.0575
36 H11 -6.4514 -1.2134 -0.4072 H 1 UNK 0.0575
37 H12 -6.5428 0.2524 1.3576 H 1 UNK 0.0575
38 H13 -6.9290 1.9419 1.0820 H 1 UNK 0.0575
39 H14 -0.4125 -2.1672 0.1540 H 1 UNK 0.0665
40 H15 -0.0560 2.0000 0.5733 H 1 UNK 0.0637
41 H16 -2.4494 2.2355 0.3123 H 1 UNK 0.0637
42 H17 8.7438 0.4196 -0.5141 H 1 UNK 0.0322
43 H18 7.9273 -0.3672 -1.8436 H 1 UNK 0.0322
44 H19 7.8027 -1.0249 -0.2296 H 1 UNK 0.0322
@<TRIPOS>BOND
1 1 21 1
2 2 9 1
3 2 18 1
4 3 16 1
5 3 17 1
6 4 18 2
7 5 23 2
8 6 10 1
9 6 13 1
10 6 18 am
11 7 11 1
12 7 12 1
13 7 15 1
14 8 14 1
15 8 23 am
16 9 10 1
17 9 14 1
18 11 16 1
19 12 17 1
20 13 19 ar
21 13 20 ar
22 15 21 ar
23 15 22 ar
24 19 21 ar
25 20 22 ar
26 23 24 1
27 8 25 1
28 9 26 1
29 10 27 1
30 10 28 1
31 11 29 1
32 11 30 1
33 12 31 1
34 12 32 1
35 14 33 1
36 14 34 1
37 16 35 1
38 16 36 1
39 17 37 1
40 17 38 1
41 19 39 1
42 20 40 1
43 22 41 1
44 24 42 1
45 24 43 1
46 24 44 1
@<TRIPOS>MOLECULE
FDBD00467
136 142 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 28.5978 2.4122 0.2159 C.3 1 UNK -0.0650
2 H 28.1167 2.5380 -0.7315 H 1 UNK 0.0230
3 H1 28.9257 3.3640 0.5786 H 1 UNK 0.0230
4 H2 29.4412 1.7632 0.1042 H 1 UNK 0.0230
5 C1 27.6043 1.7952 1.2184 C.3 1 UNK -0.0510
6 H3 27.2765 0.8474 0.8455 H 1 UNK 0.0266
7 H4 28.0892 1.6689 2.1638 H 1 UNK 0.0266
8 C2 26.3805 2.7165 1.3933 C.3 1 UNK -0.0174
9 H5 26.7057 3.7327 1.3126 H 1 UNK 0.0323
10 C3 25.3221 2.4578 0.3003 C.3 1 UNK 0.0671
11 H6 25.0067 1.4374 0.3654 H 1 UNK 0.0602
12 C4 25.9166 2.6873 -1.1074 C.3 1 UNK -0.0170
13 H7 26.7959 3.2899 -1.0147 H 1 UNK 0.0323
14 C5 26.2776 1.3272 -1.7331 C.3 1 UNK -0.0601
15 H8 26.7032 1.4823 -2.7025 H 1 UNK 0.0233
16 H9 26.9862 0.8242 -1.1088 H 1 UNK 0.0233
17 H10 25.3942 0.7301 -1.8228 H 1 UNK 0.0233
18 C6 24.9199 3.4369 -2.0155 C.3 1 UNK -0.0432
19 H11 25.2121 3.3180 -3.0379 H 1 UNK 0.0270
20 H12 24.9193 4.4764 -1.7617 H 1 UNK 0.0270
21 C7 23.5051 2.8598 -1.8172 C.3 1 UNK 0.0019
22 H13 23.5047 1.8353 -2.1260 H 1 UNK 0.0317
23 H14 22.8101 3.4241 -2.4033 H 1 UNK 0.0317
24 C8 23.0903 2.9312 -0.3297 C.3 1 UNK 0.1741
25 O 22.6248 1.6364 0.0918 O.3 1 UNK -0.3448
26 C9 21.3393 1.3642 -0.4761 C.3 1 UNK 0.0687
27 H15 21.3889 1.6091 -1.5165 H 1 UNK 0.0601
28 C10 20.9492 -0.1195 -0.3668 C.3 1 UNK -0.0078
29 H16 21.8114 -0.7389 -0.2327 H 1 UNK 0.0332
30 H17 20.3092 -0.2729 0.4769 H 1 UNK 0.0332
31 C11 20.2258 -0.4607 -1.6359 C.2 1 UNK -0.0801
32 H18 20.6337 -0.0828 -2.5053 H 1 UNK 0.0573
33 C12 19.1168 -1.1948 -1.7786 C.2 1 UNK -0.0475
34 C13 18.3215 -1.8871 -0.6995 C.3 1 UNK 0.0884
35 H19 17.3808 -1.3814 -0.7640 H 1 UNK 0.0650
36 C14 18.6374 -1.6406 0.7930 C.3 1 UNK 0.0048
37 H20 17.9195 -2.2521 1.2985 H 1 UNK 0.0369
38 C15 18.2894 -0.2787 1.3266 C.2 1 UNK -0.0784
39 H21 18.5379 -0.0486 2.3014 H 1 UNK 0.0576
40 C16 17.6707 0.6441 0.5859 C.2 1 UNK -0.0652
41 H22 17.4887 0.4514 -0.4115 H 1 UNK 0.0615
42 C17 17.2428 1.9289 1.1596 C.2 1 UNK -0.0578
43 H23 17.0968 1.9840 2.1797 H 1 UNK 0.0619
44 C18 17.0331 3.0281 0.4306 C.2 1 UNK -0.0094
45 C19 16.5667 4.3322 1.0106 C.3 1 UNK 0.1344
46 O1 15.4643 4.1437 1.9013 O.3 1 UNK -0.3804
47 H24 14.7647 3.6465 1.4493 H 1 UNK 0.2108
48 C20 17.7014 5.1266 1.7115 C.3 1 UNK 0.1099
49 H25 17.3128 5.2564 2.7000 H 1 UNK 0.0489
50 C21 18.9906 4.3580 1.7871 C.2 1 UNK 0.3175
51 O2 19.8119 4.5156 0.7430 O.3 1 UNK -0.4606
52 C22 20.8718 3.5518 0.7454 C.3 1 UNK 0.1103
53 H26 21.2833 3.4378 1.7265 H 1 UNK 0.0736
54 O3 19.2343 3.6397 2.7446 O.2 1 UNK -0.2501
55 C23 17.9492 6.5204 1.1992 C.2 1 UNK -0.0658
56 H27 18.7714 7.0300 1.5587 H 1 UNK 0.0581
57 C24 17.1694 7.1371 0.3077 C.2 1 UNK -0.0450
58 C25 17.4855 8.5333 -0.1463 C.3 1 UNK -0.0413
59 H28 17.4772 9.1928 0.6963 H 1 UNK 0.0275
60 H29 18.4533 8.5495 -0.6025 H 1 UNK 0.0275
61 H30 16.7512 8.8524 -0.8562 H 1 UNK 0.0275
62 C26 15.9456 6.4870 -0.2760 C.3 1 UNK 0.1052
63 H31 15.1279 6.7480 0.3629 H 1 UNK 0.0667
64 O4 15.6741 6.9636 -1.5980 O.3 1 UNK -0.3848
65 H32 16.4115 6.7306 -2.1835 H 1 UNK 0.2103
66 C27 16.0929 4.9545 -0.3175 C.3 1 UNK 0.1222
67 H33 15.0956 4.6411 -0.5460 H 1 UNK 0.0658
68 O5 17.0188 4.4935 -1.3092 O.3 1 UNK -0.3661
69 C28 17.2359 3.1008 -1.0535 C.3 1 UNK 0.0724
70 H34 18.1904 2.7433 -1.3792 H 1 UNK 0.0608
71 H35 16.5255 2.4934 -1.5743 H 1 UNK 0.0608
72 C29 19.9959 -2.2052 1.2505 C.3 1 UNK -0.0563
73 H36 20.0756 -2.1246 2.3145 H 1 UNK 0.0236
74 H37 20.0694 -3.2336 0.9642 H 1 UNK 0.0236
75 H38 20.7862 -1.6495 0.7906 H 1 UNK 0.0236
76 O6 18.2282 -3.2865 -0.9930 O.3 1 UNK -0.3432
77 C30 17.1513 -3.8853 -0.2627 C.3 1 UNK 0.1628
78 H39 17.3188 -3.7977 0.7905 H 1 UNK 0.0911
79 O7 15.9226 -3.2203 -0.5888 O.3 1 UNK -0.3456
80 C31 14.8277 -3.7582 0.1642 C.3 1 UNK 0.0875
81 H40 15.0304 -3.7397 1.2147 H 1 UNK 0.0621
82 C32 13.5916 -2.8920 -0.1436 C.3 1 UNK -0.0361
83 H41 12.7456 -3.2764 0.3869 H 1 UNK 0.0255
84 H42 13.7771 -1.8839 0.1634 H 1 UNK 0.0255
85 H43 13.3935 -2.9140 -1.1949 H 1 UNK 0.0255
86 C33 14.5946 -5.2354 -0.2323 C.3 1 UNK 0.1137
87 H44 14.3371 -5.2443 -1.2708 H 1 UNK 0.0649
88 O8 13.5203 -5.8531 0.4920 O.3 1 UNK -0.3429
89 C34 12.2496 -5.3461 0.0699 C.3 1 UNK 0.1626
90 H45 12.2064 -4.2960 0.2709 H 1 UNK 0.0910
91 O9 12.0727 -5.5405 -1.3400 O.3 1 UNK -0.3456
92 C35 10.8569 -4.9234 -1.7818 C.3 1 UNK 0.0871
93 H46 10.8636 -3.8902 -1.5037 H 1 UNK 0.0621
94 C36 10.7549 -5.0562 -3.3127 C.3 1 UNK -0.0361
95 H47 9.8509 -4.5946 -3.6513 H 1 UNK 0.0255
96 H48 11.5941 -4.5743 -3.7692 H 1 UNK 0.0255
97 H49 10.7488 -6.0919 -3.5812 H 1 UNK 0.0255
98 C37 9.6408 -5.6057 -1.1220 C.3 1 UNK 0.1073
99 H50 9.6123 -6.6341 -1.4162 H 1 UNK 0.0645
100 O10 8.4360 -4.9582 -1.5403 O.3 1 UNK -0.3867
101 H51 8.4608 -4.0258 -1.2741 H 1 UNK 0.2100
102 C38 9.7650 -5.5061 0.4107 C.3 1 UNK 0.0911
103 H52 9.6977 -4.4845 0.7216 H 1 UNK 0.0624
104 O11 8.6997 -6.2468 1.0166 O.3 1 UNK -0.3770
105 C39 8.7132 -6.0602 2.4356 C.3 1 UNK 0.0369
106 H53 9.6468 -6.4018 2.8314 H 1 UNK 0.0524
107 H54 8.5894 -5.0213 2.6599 H 1 UNK 0.0524
108 H55 7.9135 -6.6180 2.8763 H 1 UNK 0.0524
109 C40 11.1327 -6.0689 0.8477 C.3 1 UNK 0.0272
110 H56 11.1722 -7.1182 0.6419 H 1 UNK 0.0340
111 H57 11.2666 -5.9095 1.8973 H 1 UNK 0.0340
112 C41 15.8800 -6.0308 0.0652 C.3 1 UNK 0.0915
113 H58 16.0762 -6.0317 1.1171 H 1 UNK 0.0624
114 O12 15.7104 -7.3817 -0.3781 O.3 1 UNK -0.3770
115 C42 16.8341 -8.1747 0.0176 C.3 1 UNK 0.0369
116 H59 17.7253 -7.7722 -0.4167 H 1 UNK 0.0524
117 H60 16.9206 -8.1637 1.0840 H 1 UNK 0.0524
118 H61 16.6965 -9.1811 -0.3187 H 1 UNK 0.0524
119 C43 17.0684 -5.3712 -0.6614 C.3 1 UNK 0.0273
120 H62 16.9288 -5.4501 -1.7193 H 1 UNK 0.0340
121 H63 17.9756 -5.8663 -0.3843 H 1 UNK 0.0340
122 C44 18.5747 -1.3687 -3.1674 C.3 1 UNK -0.0413
123 H64 18.5573 -2.4093 -3.4158 H 1 UNK 0.0275
124 H65 17.5812 -0.9742 -3.2145 H 1 UNK 0.0275
125 H66 19.1991 -0.8466 -3.8620 H 1 UNK 0.0275
126 C45 20.2783 2.2182 0.2429 C.3 1 UNK 0.0113
127 H67 19.9221 1.6689 1.0893 H 1 UNK 0.0326
128 H68 19.4802 2.4275 -0.4384 H 1 UNK 0.0326
129 C46 21.9952 4.0147 -0.2014 C.3 1 UNK 0.0387
130 H69 22.4377 4.9018 0.2013 H 1 UNK 0.0353
131 H70 21.5803 4.2096 -1.1682 H 1 UNK 0.0353
132 O13 24.1922 3.3171 0.5075 O.3 1 UNK -0.3447
133 C47 25.7516 2.4492 2.7736 C.3 1 UNK -0.0601
134 H71 26.4751 2.6408 3.5383 H 1 UNK 0.0233
135 H72 24.9078 3.0925 2.9117 H 1 UNK 0.0233
136 H73 25.4350 1.4286 2.8297 H 1 UNK 0.0233
@<TRIPOS>BOND
1 1 5 1
2 5 8 1
3 8 133 1
4 8 10 1
5 10 132 1
6 10 12 1
7 132 24 1
8 24 21 1
9 24 129 1
10 24 25 1
11 21 18 1
12 18 12 1
13 12 14 1
14 129 52 1
15 52 126 1
16 52 51 1
17 126 26 1
18 26 28 1
19 26 25 1
20 28 31 1
21 31 33 2
22 33 122 1
23 33 34 1
24 34 76 1
25 34 36 1
26 76 77 1
27 77 119 1
28 77 79 1
29 119 112 1
30 112 114 1
31 112 86 1
32 114 115 1
33 86 88 1
34 86 80 1
35 88 89 1
36 89 109 1
37 89 91 1
38 109 102 1
39 102 104 1
40 102 98 1
41 104 105 1
42 98 100 1
43 98 92 1
44 92 94 1
45 92 91 1
46 80 82 1
47 80 79 1
48 36 72 1
49 36 38 1
50 38 40 2
51 40 42 1
52 42 44 2
53 44 69 1
54 44 45 1
55 69 68 1
56 68 66 1
57 66 62 1
58 66 45 1
59 62 64 1
60 62 57 1
61 57 58 1
62 57 55 2
63 55 48 1
64 48 50 1
65 48 45 1
66 50 54 2
67 50 51 1
68 45 46 1
69 1 4 1
70 1 3 1
71 1 2 1
72 5 7 1
73 5 6 1
74 8 9 1
75 133 136 1
76 133 135 1
77 133 134 1
78 10 11 1
79 21 23 1
80 21 22 1
81 18 20 1
82 18 19 1
83 12 13 1
84 14 17 1
85 14 16 1
86 14 15 1
87 129 131 1
88 129 130 1
89 52 53 1
90 126 128 1
91 126 127 1
92 26 27 1
93 28 30 1
94 28 29 1
95 31 32 1
96 122 125 1
97 122 124 1
98 122 123 1
99 34 35 1
100 77 78 1
101 119 121 1
102 119 120 1
103 112 113 1
104 115 118 1
105 115 117 1
106 115 116 1
107 86 87 1
108 89 90 1
109 109 111 1
110 109 110 1
111 102 103 1
112 105 108 1
113 105 107 1
114 105 106 1
115 98 99 1
116 100 101 1
117 92 93 1
118 94 97 1
119 94 96 1
120 94 95 1
121 80 81 1
122 82 85 1
123 82 84 1
124 82 83 1
125 36 37 1
126 72 75 1
127 72 74 1
128 72 73 1
129 38 39 1
130 40 41 1
131 42 43 1
132 69 71 1
133 69 70 1
134 66 67 1
135 62 63 1
136 64 65 1
137 58 61 1
138 58 60 1
139 58 59 1
140 55 56 1
141 48 49 1
142 46 47 1
@<TRIPOS>MOLECULE
FDBD00468
62 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.2044 0.1755 1.2345 O.3 1 UNK -0.4500
2 O1 -5.1221 0.1515 -1.4028 O.2 1 UNK -0.2934
3 O2 6.4248 0.5282 1.6507 O.2 1 UNK -0.2927
4 O3 -5.3004 -0.7961 1.2301 O.2 1 UNK -0.2511
5 C -1.6924 0.3825 -0.6874 C.3 1 UNK 0.0179
6 C1 -0.8578 -0.8256 -0.2016 C.3 1 UNK -0.0283
7 C2 0.6110 -0.7592 -0.6401 C.3 1 UNK -0.0334
8 C3 1.2534 0.5375 -0.0662 C.3 1 UNK -0.0288
9 C4 -3.0893 -0.0444 -0.1686 C.3 1 UNK 0.1758
10 C5 2.7830 0.6754 -0.4266 C.3 1 UNK -0.0069
11 C6 -1.0832 1.6446 -0.0564 C.3 1 UNK -0.0430
12 C7 0.4082 1.7961 -0.4059 C.3 1 UNK -0.0485
13 C8 -1.6948 -2.0293 -0.6269 C.3 1 UNK -0.0453
14 C9 1.3932 -1.9887 -0.1620 C.3 1 UNK -0.0433
15 C10 -3.1544 -1.5602 -0.4583 C.3 1 UNK -0.0050
16 C11 2.8651 -1.9202 -0.5907 C.3 1 UNK -0.0215
17 C12 3.5213 -0.6355 -0.0771 C.2 1 UNK -0.0572
18 C13 -1.7163 0.5315 -2.2341 C.3 1 UNK -0.0552
19 C14 3.3601 1.8645 0.3986 C.3 1 UNK -0.0366
20 C15 2.9990 0.9692 -1.9294 C.3 1 UNK -0.0555
21 C16 -4.2378 0.7155 -0.7604 C.2 1 UNK 0.1741
22 C17 4.8770 1.8949 0.4451 C.3 1 UNK 0.0107
23 C18 4.6816 -0.6523 0.6054 C.2 1 UNK -0.0192
24 C19 3.5540 -3.2384 -0.2067 C.3 1 UNK -0.0587
25 C20 5.3959 0.5907 0.9808 C.2 1 UNK 0.1561
26 C21 -4.2570 2.2022 -0.5281 C.3 1 UNK -0.0020
27 C22 -4.3686 -0.2522 1.8073 C.2 1 UNK 0.3049
28 C23 -4.3488 0.0424 3.2767 C.3 1 UNK 0.0333
29 H -0.7006 -0.8688 0.8559 H 1 UNK 0.0310
30 H1 0.6493 -0.7459 -1.7093 H 1 UNK 0.0307
31 H2 1.2365 0.4531 1.0003 H 1 UNK 0.0312
32 H3 -1.1852 1.5839 1.0070 H 1 UNK 0.0272
33 H4 -1.6037 2.4949 -0.4450 H 1 UNK 0.0272
34 H5 0.4927 1.9881 -1.4551 H 1 UNK 0.0268
35 H6 0.7905 2.6019 0.1853 H 1 UNK 0.0268
36 H7 -1.4929 -2.8718 0.0011 H 1 UNK 0.0270
37 H8 -1.4800 -2.3426 -1.6272 H 1 UNK 0.0270
38 H9 0.9495 -2.8676 -0.5810 H 1 UNK 0.0274
39 H10 1.3557 -2.0158 0.9070 H 1 UNK 0.0274
40 H11 -3.7087 -1.7429 -1.3551 H 1 UNK 0.0308
41 H12 -3.6445 -2.0877 0.3332 H 1 UNK 0.0308
42 H13 2.9660 -1.8418 -1.6530 H 1 UNK 0.0343
43 H14 -2.1408 -0.3483 -2.6707 H 1 UNK 0.0237
44 H15 -0.7177 0.6626 -2.5953 H 1 UNK 0.0237
45 H16 -2.3069 1.3828 -2.5013 H 1 UNK 0.0237
46 H17 2.9927 1.7901 1.4008 H 1 UNK 0.0278
47 H18 3.0438 2.7644 -0.0861 H 1 UNK 0.0278
48 H19 2.6075 0.1607 -2.5107 H 1 UNK 0.0238
49 H20 4.0456 1.0753 -2.1253 H 1 UNK 0.0238
50 H21 2.4934 1.8749 -2.1920 H 1 UNK 0.0238
51 H22 5.1970 2.6930 1.0819 H 1 UNK 0.0345
52 H23 5.2578 2.0475 -0.5431 H 1 UNK 0.0345
53 H24 5.0874 -1.5616 0.8764 H 1 UNK 0.0652
54 H25 3.4889 -3.3796 0.8519 H 1 UNK 0.0235
55 H26 4.5826 -3.2016 -0.4991 H 1 UNK 0.0235
56 H27 3.0703 -4.0521 -0.7055 H 1 UNK 0.0235
57 H28 -5.1205 2.6254 -0.9974 H 1 UNK 0.0307
58 H29 -3.3740 2.6398 -0.9450 H 1 UNK 0.0307
59 H30 -4.2902 2.3985 0.5232 H 1 UNK 0.0307
60 H31 -3.4259 0.5197 3.5324 H 1 UNK 0.0342
61 H32 -4.4414 -0.8717 3.8250 H 1 UNK 0.0342
62 H33 -5.1649 0.6896 3.5217 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 9 1
2 1 27 1
3 2 21 2
4 3 25 2
5 4 27 2
6 5 6 1
7 5 9 1
8 5 11 1
9 5 18 1
10 6 7 1
11 6 13 1
12 7 8 1
13 7 14 1
14 8 10 1
15 8 12 1
16 9 15 1
17 9 21 1
18 10 17 1
19 10 19 1
20 10 20 1
21 11 12 1
22 13 15 1
23 14 16 1
24 16 17 1
25 16 24 1
26 17 23 2
27 19 22 1
28 21 26 1
29 22 25 1
30 23 25 1
31 27 28 1
32 6 29 1
33 7 30 1
34 8 31 1
35 11 32 1
36 11 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 14 38 1
42 14 39 1
43 15 40 1
44 15 41 1
45 16 42 1
46 18 43 1
47 18 44 1
48 18 45 1
49 19 46 1
50 19 47 1
51 20 48 1
52 20 49 1
53 20 50 1
54 22 51 1
55 22 52 1
56 23 53 1
57 24 54 1
58 24 55 1
59 24 56 1
60 26 57 1
61 26 58 1
62 26 59 1
63 28 60 1
64 28 61 1
65 28 62 1
@<TRIPOS>MOLECULE
FDBD00469
62 64 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 8.2211 1.8052 -0.2837 Cl 1 UNK -0.0816
2 F -8.7926 2.3387 0.1511 F 1 UNK -0.2055
3 O 0.2802 1.4406 -1.7692 O.3 1 UNK -0.3727
4 O1 -5.2548 -1.8367 -0.3960 O.3 1 UNK -0.4918
5 O2 3.2442 2.1773 1.5445 O.2 1 UNK -0.2701
6 O3 3.4164 -1.5602 0.1160 O.3 1 UNK -0.4943
7 N -1.2069 -1.0564 0.5325 N.4 1 UNK 0.2372
8 N1 2.0424 0.6452 0.2858 N.am 1 UNK -0.3055
9 N2 8.0804 -1.1676 -0.9184 N.pl3 1 UNK -0.3567
10 C 0.7287 1.1589 0.6075 C.3 1 UNK 0.0594
11 C1 -0.2602 0.9530 -0.5459 C.3 1 UNK 0.1163
12 C2 0.1798 0.5059 1.8783 C.3 1 UNK 0.0085
13 C3 -0.6459 -0.5194 -0.7135 C.3 1 UNK -0.0032
14 C4 -0.2518 -0.9476 1.6439 C.3 1 UNK -0.0300
15 C5 -1.6257 -2.4458 0.3498 C.3 1 UNK -0.0287
16 C6 -2.9545 -2.5044 -0.3966 C.3 1 UNK 0.0217
17 C7 3.2025 1.2086 0.7906 C.2 1 UNK 0.2479
18 C8 -4.0501 -1.7590 0.3534 C.3 1 UNK 0.0944
19 C9 0.2298 2.8587 -1.8308 C.3 1 UNK 0.0371
20 C10 4.4731 0.5813 0.3441 C.ar 1 UNK 0.0797
21 C11 4.5270 -0.7757 0.0251 C.ar 1 UNK 0.1340
22 C12 5.6214 1.3672 0.2455 C.ar 1 UNK -0.0259
23 C13 -6.1361 -0.7958 -0.2601 C.ar 1 UNK 0.1207
24 C14 5.7292 -1.3467 -0.3925 C.ar 1 UNK 0.0029
25 C15 6.8234 0.7961 -0.1726 C.ar 1 UNK 0.0625
26 C16 6.8774 -0.5609 -0.4915 C.ar 1 UNK 0.0466
27 C17 -6.1979 -0.0870 0.9399 C.ar 1 UNK -0.0172
28 C18 -6.9717 -0.4459 -1.3210 C.ar 1 UNK -0.0172
29 C19 3.5649 -2.9356 -0.2300 C.3 1 UNK 0.0788
30 C20 -7.0949 0.9723 1.0785 C.ar 1 UNK -0.0230
31 C21 -7.8687 0.6132 -1.1821 C.ar 1 UNK -0.0230
32 C22 -7.9303 1.3224 0.0175 C.ar 1 UNK 0.1236
33 H -2.0254 -0.4964 0.7709 H 1 UNK 0.2034
34 H1 2.1142 -0.1327 -0.3134 H 1 UNK 0.1494
35 H2 8.0967 -2.1270 -1.1386 H 1 UNK 0.1424
36 H3 8.9021 -0.6308 -0.9956 H 1 UNK 0.1424
37 H4 0.8384 2.2103 0.7732 H 1 UNK 0.0528
38 H5 -1.1421 1.5062 -0.2988 H 1 UNK 0.0668
39 H6 -0.6669 1.0665 2.2155 H 1 UNK 0.0336
40 H7 0.9612 0.5024 2.6093 H 1 UNK 0.0336
41 H8 -1.3751 -0.6046 -1.4919 H 1 UNK 0.0841
42 H9 0.2321 -1.0777 -0.9630 H 1 UNK 0.0841
43 H10 0.6136 -1.5343 1.4166 H 1 UNK 0.0815
44 H11 -0.7312 -1.3015 2.5326 H 1 UNK 0.0815
45 H12 -1.7381 -2.9094 1.3076 H 1 UNK 0.0815
46 H13 -0.8824 -2.9611 -0.2219 H 1 UNK 0.0815
47 H14 -3.2450 -3.5280 -0.5092 H 1 UNK 0.0350
48 H15 -2.8241 -2.0379 -1.3507 H 1 UNK 0.0350
49 H16 -4.1955 -2.2059 1.3147 H 1 UNK 0.0698
50 H17 -3.7688 -0.7348 0.4829 H 1 UNK 0.0698
51 H18 0.6427 3.1902 -2.7606 H 1 UNK 0.0524
52 H19 0.7959 3.2712 -1.0219 H 1 UNK 0.0524
53 H20 -0.7871 3.1830 -1.7563 H 1 UNK 0.0524
54 H21 5.5816 2.3710 0.4818 H 1 UNK 0.0641
55 H22 5.7691 -2.3506 -0.6282 H 1 UNK 0.0673
56 H23 -5.5802 -0.3463 1.7249 H 1 UNK 0.0655
57 H24 -6.9262 -0.9706 -2.2085 H 1 UNK 0.0655
58 H25 2.6257 -3.4354 -0.1162 H 1 UNK 0.0660
59 H26 4.2903 -3.3888 0.4129 H 1 UNK 0.0660
60 H27 3.8902 -3.0146 -1.2463 H 1 UNK 0.0660
61 H28 -7.1405 1.4970 1.9660 H 1 UNK 0.0647
62 H29 -8.4868 0.8721 -1.9669 H 1 UNK 0.0647
@<TRIPOS>BOND
1 1 25 1
2 2 32 1
3 3 11 1
4 3 19 1
5 4 18 1
6 4 23 1
7 5 17 2
8 6 21 1
9 6 29 1
10 7 13 1
11 7 14 1
12 7 15 1
13 8 10 1
14 8 17 am
15 9 26 1
16 10 11 1
17 10 12 1
18 11 13 1
19 12 14 1
20 15 16 1
21 16 18 1
22 17 20 1
23 20 21 ar
24 20 22 ar
25 21 24 ar
26 22 25 ar
27 23 27 ar
28 23 28 ar
29 24 26 ar
30 25 26 ar
31 27 30 ar
32 28 31 ar
33 30 32 ar
34 31 32 ar
35 7 33 1
36 8 34 1
37 9 35 1
38 9 36 1
39 10 37 1
40 11 38 1
41 12 39 1
42 12 40 1
43 13 41 1
44 13 42 1
45 14 43 1
46 14 44 1
47 15 45 1
48 15 46 1
49 16 47 1
50 16 48 1
51 18 49 1
52 18 50 1
53 19 51 1
54 19 52 1
55 19 53 1
56 22 54 1
57 24 55 1
58 27 56 1
59 28 57 1
60 29 58 1
61 29 59 1
62 29 60 1
63 30 61 1
64 31 62 1
@<TRIPOS>MOLECULE
FDBD00470
41 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -6.0158 -0.1468 -0.5535 S.O 1 UNK 0.0507
2 F 1.8176 -4.2629 0.1823 F 1 UNK -0.2055
3 O 6.4240 0.4621 -0.4770 O.co2 1 UNK -0.5495
4 O1 4.5391 0.5893 -1.7442 O.co2 1 UNK -0.5495
5 O2 -6.7404 0.0925 0.7419 O.2 1 UNK -0.2524
6 C 2.9129 0.5542 0.5243 C.2 1 UNK -0.0306
7 C1 2.0900 -0.6598 0.3742 C.ar 1 UNK -0.0108
8 C2 2.0879 1.6224 0.4752 C.2 1 UNK -0.0386
9 C3 0.7112 1.1605 0.2937 C.2 1 UNK -0.0136
10 C4 0.7387 -0.3019 0.2319 C.ar 1 UNK -0.0100
11 C5 4.3880 0.4854 0.6926 C.3 1 UNK 0.0129
12 C6 -0.3911 1.9134 0.1979 C.2 1 UNK -0.0466
13 C7 2.4697 -1.9941 0.3595 C.ar 1 UNK -0.0184
14 C8 -0.2509 -1.2584 0.0734 C.ar 1 UNK -0.0507
15 C9 2.4392 3.0672 0.5799 C.3 1 UNK -0.0388
16 C10 -1.7627 1.4106 0.0148 C.ar 1 UNK -0.0244
17 C11 1.4786 -2.9665 0.2002 C.ar 1 UNK 0.1240
18 C12 0.1303 -2.6016 0.0583 C.ar 1 UNK -0.0258
19 C13 5.0773 0.5217 -0.6494 C.2 1 UNK 0.0461
20 C14 -2.2631 1.2534 -1.2680 C.ar 1 UNK -0.0535
21 C15 -2.5286 1.1039 1.1287 C.ar 1 UNK -0.0535
22 C16 -4.3452 0.4641 -0.3301 C.ar 1 UNK 0.0386
23 C17 -3.5627 0.7772 -1.4417 C.ar 1 UNK -0.0454
24 C18 -3.8282 0.6276 0.9551 C.ar 1 UNK -0.0454
25 C19 -5.6159 -1.9135 -0.6202 C.3 1 UNK 0.0163
26 H 4.6427 -0.4247 1.1944 H 1 UNK 0.0373
27 H1 4.7094 1.3278 1.2687 H 1 UNK 0.0373
28 H2 -0.2689 2.9364 0.2576 H 1 UNK 0.0630
29 H3 3.4608 -2.2623 0.4638 H 1 UNK 0.0652
30 H4 -1.2409 -0.9861 -0.0305 H 1 UNK 0.0625
31 H5 3.4966 3.1688 0.7082 H 1 UNK 0.0278
32 H6 1.9351 3.4968 1.4202 H 1 UNK 0.0278
33 H7 2.1381 3.5731 -0.3135 H 1 UNK 0.0278
34 H8 -0.5870 -3.3343 -0.0585 H 1 UNK 0.0646
35 H9 -1.6799 1.4864 -2.0869 H 1 UNK 0.0624
36 H10 -2.1411 1.2267 2.0773 H 1 UNK 0.0624
37 H11 -3.9453 0.6565 -2.3925 H 1 UNK 0.0629
38 H12 -4.4071 0.3962 1.7775 H 1 UNK 0.0629
39 H13 -6.5149 -2.4778 -0.7552 H 1 UNK 0.0368
40 H14 -5.1444 -2.2072 0.2943 H 1 UNK 0.0368
41 H15 -4.9524 -2.0983 -1.4390 H 1 UNK 0.0368
@<TRIPOS>BOND
1 1 5 2
2 1 22 1
3 1 25 1
4 2 17 1
5 3 19 ar
6 4 19 ar
7 6 7 1
8 6 8 2
9 6 11 1
10 7 10 ar
11 7 13 ar
12 8 9 1
13 8 15 1
14 9 10 1
15 9 12 2
16 10 14 ar
17 11 19 1
18 12 16 1
19 13 17 ar
20 14 18 ar
21 16 20 ar
22 16 21 ar
23 17 18 ar
24 20 23 ar
25 21 24 ar
26 22 23 ar
27 22 24 ar
28 11 26 1
29 11 27 1
30 12 28 1
31 13 29 1
32 14 30 1
33 15 31 1
34 15 32 1
35 15 33 1
36 18 34 1
37 20 35 1
38 21 36 1
39 23 37 1
40 24 38 1
41 25 39 1
42 25 40 1
43 25 41 1
@<TRIPOS>MOLECULE
FDBD00471
40 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -3.6722 -2.9411 -0.1328 Cl 1 UNK -0.0815
2 S 0.0086 2.1203 0.0671 S.O2 1 UNK 0.0618
3 S1 -4.9514 0.0125 0.1688 S.O2 1 UNK 0.0574
4 O 0.2299 2.4317 1.4652 O.2 1 UNK -0.1529
5 O1 -0.5671 3.0861 -0.8474 O.2 1 UNK -0.1529
6 O2 -5.5218 -1.2185 0.7077 O.2 1 UNK -0.1532
7 O3 -5.1026 1.2724 0.8888 O.2 1 UNK -0.1532
8 N 1.4510 1.5176 -0.6235 N.3 1 UNK -0.1696
9 N1 0.9464 -0.8232 -0.2046 N.pl3 1 UNK -0.3256
10 N2 -5.5765 0.2229 -1.4192 N.3 1 UNK -0.2035
11 C 3.2180 -0.1594 -0.7567 C.3 1 UNK -0.0011
12 C1 3.9116 -1.4292 -0.1959 C.3 1 UNK -0.0166
13 C2 5.5438 0.0954 -0.1140 C.3 1 UNK -0.0220
14 C3 4.3448 0.9144 -0.6433 C.3 1 UNK -0.0404
15 C4 5.3146 -1.2585 -0.7932 C.3 1 UNK -0.0401
16 C5 1.9260 0.2367 -0.0530 C.3 1 UNK 0.0947
17 C6 4.2590 -1.2229 1.2604 C.2 1 UNK -0.0842
18 C7 5.2348 -0.3041 1.3094 C.2 1 UNK -0.0845
19 C8 -0.4176 -0.5981 -0.0883 C.ar 1 UNK 0.0565
20 C9 -1.0008 0.6726 0.0345 C.ar 1 UNK 0.1280
21 C10 -1.2921 -1.6958 -0.1440 C.ar 1 UNK -0.0186
22 C11 -2.3850 0.8536 0.1115 C.ar 1 UNK -0.0057
23 C12 -3.2232 -0.2556 0.0658 C.ar 1 UNK 0.1252
24 C13 -2.6782 -1.5299 -0.0633 C.ar 1 UNK 0.0691
25 H 2.1827 2.2154 -0.4889 H 1 UNK 0.1501
26 H1 1.2615 -1.7358 -0.3971 H 1 UNK 0.1477
27 H2 -6.5832 0.3798 -1.3703 H 1 UNK 0.1442
28 H3 -5.3893 -0.6137 -1.9719 H 1 UNK 0.1442
29 H4 2.8604 -0.3039 -1.7548 H 1 UNK 0.0338
30 H5 3.3339 -2.3124 -0.3723 H 1 UNK 0.0347
31 H6 6.4756 0.6053 -0.2431 H 1 UNK 0.0343
32 H7 4.0726 1.6880 0.0440 H 1 UNK 0.0275
33 H8 4.5478 1.4155 -1.5667 H 1 UNK 0.0275
34 H9 5.3153 -1.2012 -1.8617 H 1 UNK 0.0277
35 H10 6.0334 -2.0356 -0.6371 H 1 UNK 0.0277
36 H11 2.0889 0.3746 0.9955 H 1 UNK 0.0685
37 H12 3.8262 -1.7000 2.0667 H 1 UNK 0.0572
38 H13 5.6895 0.0616 2.1606 H 1 UNK 0.0572
39 H14 -0.9029 -2.6461 -0.2468 H 1 UNK 0.0652
40 H15 -2.7815 1.8021 0.2015 H 1 UNK 0.0658
@<TRIPOS>BOND
1 1 24 1
2 2 4 2
3 2 5 2
4 2 8 1
5 2 20 1
6 3 6 2
7 3 7 2
8 3 10 1
9 3 23 1
10 8 16 1
11 9 16 1
12 9 19 1
13 11 12 1
14 11 14 1
15 11 16 1
16 12 15 1
17 12 17 1
18 13 14 1
19 13 15 1
20 13 18 1
21 17 18 2
22 19 20 ar
23 19 21 ar
24 20 22 ar
25 21 24 ar
26 22 23 ar
27 23 24 ar
28 8 25 1
29 9 26 1
30 10 27 1
31 10 28 1
32 11 29 1
33 12 30 1
34 13 31 1
35 14 32 1
36 14 33 1
37 15 34 1
38 15 35 1
39 16 36 1
40 17 37 1
41 18 38 1
42 21 39 1
43 22 40 1
@<TRIPOS>MOLECULE
FDBD00472
50 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.2171 1.3192 1.6253 S.3 1 UNK -0.1275
2 O 1.9425 -0.7338 -2.2392 O.2 1 UNK -0.2734
3 O1 6.3138 -0.2082 0.1178 O.co2 1 UNK -0.5478
4 O2 5.3783 1.8650 -0.0319 O.co2 1 UNK -0.5478
5 O3 -1.0746 -0.0053 -2.2441 O.2 1 UNK -0.2700
6 O4 -1.0929 -2.3036 0.1222 O.3 1 UNK -0.4915
7 N 3.0975 0.7044 -0.7686 N.am 1 UNK -0.2761
8 N1 -0.0644 0.8860 -0.3578 N.am 1 UNK -0.2976
9 C 2.3341 1.7852 -0.1432 C.3 1 UNK 0.1003
10 C1 3.2793 -0.1981 1.4412 C.3 1 UNK 0.0366
11 C2 3.9681 -0.0959 0.0618 C.3 1 UNK 0.0807
12 C3 1.1490 1.3695 -1.0302 C.3 1 UNK 0.1279
13 C4 2.0720 0.2466 -1.5422 C.2 1 UNK 0.2401
14 C5 4.2571 -0.2713 2.6184 C.3 1 UNK -0.0486
15 C6 2.3462 -1.4197 1.4926 C.3 1 UNK -0.0486
16 C7 5.2676 0.6504 0.0429 C.2 1 UNK 0.0635
17 C8 -1.0900 0.2278 -1.0382 C.2 1 UNK 0.2489
18 C9 -2.2457 -0.2233 -0.2224 C.ar 1 UNK 0.0859
19 C10 -3.3453 0.6084 -0.0235 C.ar 1 UNK -0.0022
20 C11 -2.1735 -1.4957 0.3197 C.ar 1 UNK 0.1332
21 C12 -4.4214 0.1291 0.7610 C.ar 1 UNK -0.0169
22 C13 -3.2315 -1.9670 1.0910 C.ar 1 UNK -0.0186
23 C14 -3.4179 1.8985 -0.5737 C.ar 1 UNK -0.0532
24 C15 -4.3489 -1.1610 1.3111 C.ar 1 UNK -0.0505
25 C16 -5.5382 0.9539 0.9721 C.ar 1 UNK -0.0540
26 C17 -4.5351 2.7044 -0.3537 C.ar 1 UNK -0.0611
27 C18 -5.5933 2.2331 0.4177 C.ar 1 UNK -0.0612
28 C19 -1.3287 -3.5528 -0.5230 C.3 1 UNK 0.0868
29 C20 -0.1214 -3.9458 -1.3030 C.3 1 UNK -0.0307
30 H -0.1578 1.0321 0.6113 H 1 UNK 0.1499
31 H1 2.5914 2.8233 -0.1110 H 1 UNK 0.0640
32 H2 4.1531 -1.1026 -0.2501 H 1 UNK 0.0576
33 H3 0.6588 2.0793 -1.6633 H 1 UNK 0.0622
34 H4 4.9114 0.5749 2.5918 H 1 UNK 0.0244
35 H5 4.8334 -1.1701 2.5480 H 1 UNK 0.0244
36 H6 3.7094 -0.2699 3.5376 H 1 UNK 0.0244
37 H7 1.6587 -1.3780 0.6738 H 1 UNK 0.0244
38 H8 1.8034 -1.4153 2.4147 H 1 UNK 0.0244
39 H9 2.9274 -2.3155 1.4251 H 1 UNK 0.0244
40 H10 -3.1896 -2.9134 1.5005 H 1 UNK 0.0654
41 H11 -2.6367 2.2540 -1.1467 H 1 UNK 0.0624
42 H12 -5.1302 -1.5165 1.8840 H 1 UNK 0.0625
43 H13 -6.3262 0.6104 1.5431 H 1 UNK 0.0624
44 H14 -4.5770 3.6507 -0.7632 H 1 UNK 0.0618
45 H15 -6.4193 2.8302 0.5798 H 1 UNK 0.0618
46 H16 -2.1654 -3.4605 -1.1835 H 1 UNK 0.0694
47 H17 -1.5360 -4.3007 0.2136 H 1 UNK 0.0694
48 H18 0.0862 -3.1981 -2.0397 H 1 UNK 0.0262
49 H19 -0.2990 -4.8836 -1.7867 H 1 UNK 0.0262
50 H20 0.7155 -4.0379 -0.6426 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 9 1
2 1 10 1
3 2 13 2
4 3 16 ar
5 4 16 ar
6 5 17 2
7 6 20 1
8 6 28 1
9 7 9 1
10 7 11 1
11 7 13 am
12 8 12 1
13 8 17 am
14 9 12 1
15 10 11 1
16 10 14 1
17 10 15 1
18 11 16 1
19 12 13 1
20 17 18 1
21 18 19 ar
22 18 20 ar
23 19 21 ar
24 19 23 ar
25 20 22 ar
26 21 24 ar
27 21 25 ar
28 22 24 ar
29 23 26 ar
30 25 27 ar
31 26 27 ar
32 28 29 1
33 8 30 1
34 9 31 1
35 11 32 1
36 12 33 1
37 14 34 1
38 14 35 1
39 14 36 1
40 15 37 1
41 15 38 1
42 15 39 1
43 22 40 1
44 23 41 1
45 24 42 1
46 25 43 1
47 26 44 1
48 27 45 1
49 28 46 1
50 28 47 1
51 29 48 1
52 29 49 1
53 29 50 1
@<TRIPOS>MOLECULE
FDBD00473
49 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 5.6865 1.6202 1.4891 Cl 1 UNK -0.0835
2 N -3.4381 1.1166 0.2312 N.4 1 UNK 0.2348
3 N1 0.0243 -1.8990 0.2448 N.pl3 1 UNK -0.3407
4 N2 2.3431 0.6111 -2.1920 N.ar 1 UNK -0.2548
5 C -2.3561 -1.5882 -0.2345 C.3 1 UNK -0.0300
6 C1 -2.6376 -1.0080 1.1570 C.3 1 UNK -0.0109
7 C2 -1.1696 -2.5616 -0.2376 C.3 1 UNK 0.0180
8 C3 -3.7816 0.0041 1.1095 C.3 1 UNK -0.0319
9 C4 -1.4510 -3.7668 0.6538 C.3 1 UNK -0.0467
10 C5 -2.2352 1.7991 0.7109 C.3 1 UNK -0.0348
11 C6 -4.5529 2.0603 0.1347 C.3 1 UNK -0.0348
12 C7 0.8066 -1.0680 -0.5369 C.ar 1 UNK 0.0380
13 C8 1.9736 -0.4264 -0.0486 C.ar 1 UNK 0.0213
14 C9 -1.8274 2.9196 -0.2307 C.3 1 UNK -0.0245
15 C10 -5.8132 1.3723 -0.3618 C.3 1 UNK -0.0245
16 C11 0.4406 -0.8402 -1.8716 C.ar 1 UNK -0.0221
17 C12 2.7133 0.4068 -0.9136 C.ar 1 UNK 0.0741
18 C13 2.3891 -0.6173 1.2801 C.ar 1 UNK -0.0494
19 C14 1.2278 -0.0082 -2.6416 C.ar 1 UNK 0.0300
20 C15 3.8547 1.0249 -0.4102 C.ar 1 UNK -0.0173
21 C16 3.5346 0.0133 1.7573 C.ar 1 UNK -0.0426
22 C17 4.2681 0.8352 0.9107 C.ar 1 UNK 0.0430
23 H -3.2494 0.7420 -0.6985 H 1 UNK 0.2033
24 H1 0.2938 -2.0481 1.1799 H 1 UNK 0.1464
25 H2 -2.1404 -0.7825 -0.9048 H 1 UNK 0.0285
26 H3 -3.2243 -2.1336 -0.5405 H 1 UNK 0.0285
27 H4 -1.7555 -0.5217 1.5179 H 1 UNK 0.0317
28 H5 -2.9188 -1.8087 1.8087 H 1 UNK 0.0317
29 H6 -1.0237 -2.8920 -1.2448 H 1 UNK 0.0495
30 H7 -4.6634 -0.4771 0.7410 H 1 UNK 0.0814
31 H8 -3.9541 0.3805 2.0962 H 1 UNK 0.0814
32 H9 -1.5972 -3.4386 1.6617 H 1 UNK 0.0247
33 H10 -0.6208 -4.4407 0.6150 H 1 UNK 0.0247
34 H11 -2.3324 -4.2666 0.3100 H 1 UNK 0.0247
35 H12 -1.4356 1.0913 0.7782 H 1 UNK 0.0812
36 H13 -2.4457 2.2226 1.6707 H 1 UNK 0.0812
37 H14 -4.2904 2.8422 -0.5469 H 1 UNK 0.0812
38 H15 -4.7454 2.4583 1.1091 H 1 UNK 0.0812
39 H16 -1.6129 2.5132 -1.1970 H 1 UNK 0.0281
40 H17 -0.9558 3.4079 0.1523 H 1 UNK 0.0281
41 H18 -2.6263 3.6269 -0.3106 H 1 UNK 0.0281
42 H19 -5.6382 0.9677 -1.3368 H 1 UNK 0.0281
43 H20 -6.6124 2.0823 -0.4084 H 1 UNK 0.0281
44 H21 -6.0766 0.5824 0.3101 H 1 UNK 0.0281
45 H22 -0.4006 -1.2859 -2.2700 H 1 UNK 0.0651
46 H23 1.8417 -1.2287 1.9059 H 1 UNK 0.0625
47 H24 0.9479 0.1515 -3.6220 H 1 UNK 0.0830
48 H25 4.4090 1.6382 -1.0280 H 1 UNK 0.0653
49 H26 3.8371 -0.1288 2.7337 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 22 1
2 2 8 1
3 2 10 1
4 2 11 1
5 3 7 1
6 3 12 1
7 4 17 ar
8 4 19 ar
9 5 6 1
10 5 7 1
11 6 8 1
12 7 9 1
13 10 14 1
14 11 15 1
15 12 13 ar
16 12 16 ar
17 13 17 ar
18 13 18 ar
19 16 19 ar
20 17 20 ar
21 18 21 ar
22 20 22 ar
23 21 22 ar
24 2 23 1
25 3 24 1
26 5 25 1
27 5 26 1
28 6 27 1
29 6 28 1
30 7 29 1
31 8 30 1
32 8 31 1
33 9 32 1
34 9 33 1
35 9 34 1
36 10 35 1
37 10 36 1
38 11 37 1
39 11 38 1
40 14 39 1
41 14 40 1
42 14 41 1
43 15 42 1
44 15 43 1
45 15 44 1
46 16 45 1
47 18 46 1
48 19 47 1
49 20 48 1
50 21 49 1
@<TRIPOS>MOLECULE
FDBD00474
21 21 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.5685 -2.0692 -0.3566 S.2 1 UNK -0.0352
2 N -1.6344 1.3058 -0.0017 N.ar 1 UNK -0.2599
3 N1 3.2912 0.3920 0.3327 N.am 1 UNK -0.3518
4 C -2.6654 -0.7939 0.6221 C.3 1 UNK -0.0132
5 C1 -1.4446 0.0008 0.2964 C.ar 1 UNK 0.0417
6 C2 -0.2054 -0.6187 0.3135 C.ar 1 UNK -0.0310
7 C3 0.9111 0.1505 0.0048 C.ar 1 UNK 0.0060
8 C4 -3.2863 -1.4354 -0.6155 C.3 1 UNK -0.0598
9 C5 0.7562 1.4966 -0.3072 C.ar 1 UNK -0.0341
10 C6 -0.5260 2.0216 -0.2965 C.ar 1 UNK 0.0285
11 C7 2.2351 -0.4500 0.0081 C.2 1 UNK 0.0769
12 H 4.2114 0.0426 0.3516 H 1 UNK 0.1428
13 H1 3.1194 1.3381 0.5439 H 1 UNK 0.1428
14 H2 -3.3877 -0.1458 1.0728 H 1 UNK 0.0326
15 H3 -2.3762 -1.5799 1.2880 H 1 UNK 0.0326
16 H4 -0.1139 -1.6195 0.5480 H 1 UNK 0.0642
17 H5 -3.5859 -0.6707 -1.3013 H 1 UNK 0.0233
18 H6 -4.1409 -2.0114 -0.3279 H 1 UNK 0.0233
19 H7 -2.5674 -2.0739 -1.0850 H 1 UNK 0.0233
20 H8 1.5707 2.0862 -0.5395 H 1 UNK 0.0639
21 H9 -0.6421 3.0206 -0.5278 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 11 2
2 2 5 ar
3 2 10 ar
4 3 11 1
5 4 5 1
6 4 8 1
7 5 6 ar
8 6 7 ar
9 7 9 ar
10 7 11 1
11 9 10 ar
12 3 12 1
13 3 13 1
14 4 14 1
15 4 15 1
16 6 16 1
17 8 17 1
18 8 18 1
19 8 19 1
20 9 20 1
21 10 21 1
@<TRIPOS>MOLECULE
FDBD00475
26 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.8868 -0.7102 -1.4679 O.3 1 UNK -0.3816
2 O1 3.2947 1.5962 0.1604 O.3 1 UNK -0.5068
3 N -3.5946 0.9960 0.1321 N.4 1 UNK 0.2226
4 C -1.3577 0.3563 -0.6752 C.3 1 UNK 0.1223
5 C1 -2.2517 0.5881 0.5638 C.3 1 UNK 0.0035
6 C2 0.0687 -0.0190 -0.3342 C.ar 1 UNK -0.0104
7 C3 -2.3943 -0.6654 1.4290 C.3 1 UNK -0.0190
8 C4 1.0257 0.9764 -0.2461 C.ar 1 UNK -0.0144
9 C5 0.3832 -1.3491 -0.1178 C.ar 1 UNK -0.0557
10 C6 2.3400 0.6306 0.0687 C.ar 1 UNK 0.1172
11 C7 1.6972 -1.6949 0.1969 C.ar 1 UNK -0.0580
12 C8 2.6756 -0.7051 0.2903 C.ar 1 UNK -0.0202
13 H -2.8044 -0.5090 -1.7095 H 1 UNK 0.2105
14 H1 3.0694 2.4934 0.0116 H 1 UNK 0.2921
15 H2 -3.5259 1.8322 -0.4479 H 1 UNK 0.1998
16 H3 -4.1687 1.1965 0.9510 H 1 UNK 0.1998
17 H4 -4.0220 0.2427 -0.4066 H 1 UNK 0.1998
18 H5 -1.3508 1.2897 -1.1983 H 1 UNK 0.0701
19 H6 -1.7789 1.3499 1.1478 H 1 UNK 0.0876
20 H7 -2.8661 -1.4394 0.8605 H 1 UNK 0.0285
21 H8 -2.9909 -0.4398 2.2881 H 1 UNK 0.0285
22 H9 -1.4257 -0.9937 1.7436 H 1 UNK 0.0285
23 H10 0.7703 1.9626 -0.4112 H 1 UNK 0.0658
24 H11 -0.3456 -2.0763 -0.1884 H 1 UNK 0.0621
25 H12 1.9456 -2.6831 0.3607 H 1 UNK 0.0619
26 H13 3.6478 -0.9610 0.5234 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 4 1
2 2 10 1
3 3 5 1
4 4 5 1
5 4 6 1
6 5 7 1
7 6 8 ar
8 6 9 ar
9 8 10 ar
10 9 11 ar
11 10 12 ar
12 11 12 ar
13 1 13 1
14 2 14 1
15 3 15 1
16 3 16 1
17 3 17 1
18 4 18 1
19 5 19 1
20 7 20 1
21 7 21 1
22 7 22 1
23 8 23 1
24 9 24 1
25 11 25 1
26 12 26 1
@<TRIPOS>MOLECULE
FDBD00476
54 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.0408 1.6298 -1.9600 O.3 1 UNK -0.3821
2 O1 -4.9738 -1.7216 1.3652 O.3 1 UNK -0.5068
3 N 1.6716 -0.2038 -0.1729 N.4 1 UNK 0.2399
4 C -0.9396 1.0063 0.3995 C.3 1 UNK 0.0349
5 C1 -0.1240 1.3448 -0.8876 C.3 1 UNK 0.1182
6 C2 0.7202 0.1025 -1.2604 C.3 1 UNK 0.0134
7 C3 0.0444 0.5865 1.5322 C.3 1 UNK -0.0000
8 C4 -1.7499 2.2630 0.8329 C.3 1 UNK -0.0403
9 C5 0.7417 2.6136 -0.7197 C.3 1 UNK -0.0178
10 C6 -1.8523 -0.2121 0.1290 C.ar 1 UNK -0.0313
11 C7 1.0315 -0.5112 1.1074 C.3 1 UNK -0.0306
12 C8 -0.2262 -1.0531 -1.6656 C.3 1 UNK 0.0185
13 C9 -0.9195 3.5455 0.9368 C.3 1 UNK -0.0521
14 C10 -0.1025 3.8216 -0.3171 C.3 1 UNK -0.0502
15 C11 -1.4821 -1.1810 -0.8323 C.ar 1 UNK -0.0379
16 C12 2.6586 -1.2170 -0.5313 C.3 1 UNK -0.0286
17 C13 3.7560 -1.2894 0.4818 C.3 1 UNK -0.0008
18 C14 4.5573 0.0160 0.6662 C.3 1 UNK -0.0454
19 C15 5.0644 -1.9308 -0.0257 C.3 1 UNK -0.0454
20 C16 -3.0307 -0.4266 0.8675 C.ar 1 UNK -0.0161
21 C17 5.8163 -0.8658 0.7998 C.3 1 UNK -0.0522
22 C18 -2.3064 -2.2971 -1.0570 C.ar 1 UNK -0.0547
23 C19 -3.8366 -1.5438 0.6380 C.ar 1 UNK 0.1172
24 C20 -3.4775 -2.4763 -0.3266 C.ar 1 UNK -0.0199
25 H -1.6129 0.8608 -2.1092 H 1 UNK 0.2105
26 H1 -5.2167 -1.0929 2.0161 H 1 UNK 0.2921
27 H2 2.1795 0.6704 -0.0382 H 1 UNK 0.2037
28 H3 1.3346 0.2838 -2.1174 H 1 UNK 0.0883
29 H4 -0.5273 0.2260 2.3617 H 1 UNK 0.0326
30 H5 0.6226 1.4507 1.7845 H 1 UNK 0.0326
31 H6 -2.1846 2.0671 1.7908 H 1 UNK 0.0275
32 H7 -2.4810 2.4332 0.0704 H 1 UNK 0.0275
33 H8 1.2307 2.8255 -1.6475 H 1 UNK 0.0295
34 H9 1.4558 2.4311 0.0559 H 1 UNK 0.0295
35 H10 1.7878 -0.6059 1.8584 H 1 UNK 0.0815
36 H11 0.4842 -1.4236 0.9940 H 1 UNK 0.0815
37 H12 0.3187 -1.9705 -1.5855 H 1 UNK 0.0369
38 H13 -0.5520 -0.8342 -2.6610 H 1 UNK 0.0369
39 H14 -0.2510 3.4537 1.7672 H 1 UNK 0.0266
40 H15 -1.6004 4.3610 1.0640 H 1 UNK 0.0266
41 H16 -0.7689 4.0616 -1.1191 H 1 UNK 0.0266
42 H17 0.5592 4.6368 -0.1109 H 1 UNK 0.0266
43 H18 3.0795 -0.9719 -1.4840 H 1 UNK 0.0817
44 H19 2.1688 -2.1677 -0.5669 H 1 UNK 0.0817
45 H20 3.1866 -1.7198 1.2790 H 1 UNK 0.0352
46 H21 4.3070 0.5745 1.5439 H 1 UNK 0.0270
47 H22 4.5011 0.8185 -0.0393 H 1 UNK 0.0270
48 H23 5.2141 -1.8653 -1.0831 H 1 UNK 0.0270
49 H24 5.2622 -2.9764 0.0857 H 1 UNK 0.0270
50 H25 -3.3047 0.2547 1.5926 H 1 UNK 0.0657
51 H26 6.0523 -1.1601 1.8011 H 1 UNK 0.0266
52 H27 6.7864 -0.5130 0.5183 H 1 UNK 0.0266
53 H28 -2.0401 -2.9919 -1.7721 H 1 UNK 0.0622
54 H29 -4.0764 -3.2985 -0.5010 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 5 1
2 2 23 1
3 3 6 1
4 3 11 1
5 3 16 1
6 4 5 1
7 4 7 1
8 4 8 1
9 4 10 1
10 5 6 1
11 5 9 1
12 6 12 1
13 7 11 1
14 8 13 1
15 9 14 1
16 10 15 ar
17 10 20 ar
18 12 15 1
19 13 14 1
20 15 22 ar
21 16 17 1
22 17 18 1
23 17 19 1
24 18 21 1
25 19 21 1
26 20 23 ar
27 22 24 ar
28 23 24 ar
29 1 25 1
30 2 26 1
31 3 27 1
32 6 28 1
33 7 29 1
34 7 30 1
35 8 31 1
36 8 32 1
37 9 33 1
38 9 34 1
39 11 35 1
40 11 36 1
41 12 37 1
42 12 38 1
43 13 39 1
44 13 40 1
45 14 41 1
46 14 42 1
47 16 43 1
48 16 44 1
49 17 45 1
50 18 46 1
51 18 47 1
52 19 48 1
53 19 49 1
54 20 50 1
55 21 51 1
56 21 52 1
57 22 53 1
58 24 54 1
@<TRIPOS>MOLECULE
FDBD00477
55 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.2498 1.3404 -0.3472 O.3 1 UNK -0.4892
2 O1 5.9414 0.6481 -0.2638 O.3 1 UNK -0.3831
3 O2 -2.9816 1.3890 0.2464 O.3 1 UNK -0.3729
4 O3 -4.8396 -0.6608 -0.1720 O.3 1 UNK -0.3748
5 N 3.5540 -2.0133 0.6994 N.4 1 UNK 0.2307
6 C 4.5470 -1.2965 -0.0892 C.3 1 UNK -0.0035
7 C1 5.0016 -0.0048 0.5945 C.3 1 UNK 0.1285
8 C2 3.0975 -3.2073 0.0013 C.3 1 UNK -0.0283
9 C3 3.8554 0.9615 0.8849 C.3 1 UNK 0.1204
10 C4 2.0986 -3.9569 0.8770 C.3 1 UNK -0.0219
11 C5 2.4756 -2.8304 -1.3404 C.3 1 UNK -0.0219
12 C6 1.9119 1.6298 -0.3119 C.ar 1 UNK 0.1206
13 C7 -0.8061 2.2169 -0.2409 C.ar 1 UNK -0.0217
14 C8 -2.2631 2.5314 -0.2027 C.3 1 UNK 0.0728
15 C9 -5.4848 -1.8672 0.2110 C.3 1 UNK 0.0532
16 C10 1.1267 1.3967 -1.4360 C.ar 1 UNK -0.0196
17 C11 1.3501 2.1539 0.8475 C.ar 1 UNK -0.0196
18 C12 -4.3790 1.6407 0.2995 C.3 1 UNK 0.0714
19 C13 -5.0909 0.3835 0.7606 C.3 1 UNK 0.0713
20 C14 -0.2362 1.6913 -1.4004 C.ar 1 UNK -0.0529
21 C15 -0.0130 2.4483 0.8831 C.ar 1 UNK -0.0529
22 C16 -5.1294 -2.9627 -0.7827 C.3 1 UNK -0.0390
23 C17 -6.9859 -1.6315 0.2819 C.3 1 UNK -0.0390
24 H 6.6761 0.0450 -0.4569 H 1 UNK 0.2102
25 H1 2.7565 -1.4003 0.8689 H 1 UNK 0.2017
26 H2 3.9810 -2.2954 1.5817 H 1 UNK 0.2017
27 H3 4.1217 -1.0523 -1.0402 H 1 UNK 0.0841
28 H4 5.4020 -1.9306 -0.1978 H 1 UNK 0.0841
29 H5 5.4312 -0.2746 1.5366 H 1 UNK 0.0681
30 H6 3.9320 -3.8483 -0.1928 H 1 UNK 0.0845
31 H7 3.1306 0.4821 1.5092 H 1 UNK 0.0725
32 H8 4.2301 1.8288 1.3872 H 1 UNK 0.0725
33 H9 1.2580 -3.3265 1.0790 H 1 UNK 0.0284
34 H10 2.5680 -4.2317 1.7985 H 1 UNK 0.0284
35 H11 1.7691 -4.8384 0.3678 H 1 UNK 0.0284
36 H12 1.6360 -2.1876 -1.1764 H 1 UNK 0.0284
37 H13 2.1529 -3.7168 -1.8455 H 1 UNK 0.0284
38 H14 3.2018 -2.3225 -1.9400 H 1 UNK 0.0284
39 H15 -2.4347 3.3473 0.4679 H 1 UNK 0.0610
40 H16 -2.5964 2.8004 -1.1832 H 1 UNK 0.0610
41 H17 -5.1544 -2.1809 1.1792 H 1 UNK 0.0590
42 H18 1.5506 1.0075 -2.2926 H 1 UNK 0.0654
43 H19 1.9390 2.3242 1.6777 H 1 UNK 0.0654
44 H20 -4.7310 1.9160 -0.6727 H 1 UNK 0.0583
45 H21 -4.5764 2.4391 0.9839 H 1 UNK 0.0583
46 H22 -4.7261 0.0982 1.7252 H 1 UNK 0.0583
47 H23 -6.1433 0.5667 0.8226 H 1 UNK 0.0583
48 H24 -0.8229 1.5204 -2.2320 H 1 UNK 0.0622
49 H25 -0.4347 2.8373 1.7410 H 1 UNK 0.0622
50 H26 -5.4497 -2.6737 -1.7619 H 1 UNK 0.0254
51 H27 -5.6185 -3.8718 -0.5013 H 1 UNK 0.0254
52 H28 -4.0700 -3.1132 -0.7839 H 1 UNK 0.0254
53 H29 -7.3430 -1.3160 -0.6761 H 1 UNK 0.0254
54 H30 -7.1940 -0.8732 1.0076 H 1 UNK 0.0254
55 H31 -7.4766 -2.5395 0.5641 H 1 UNK 0.0254
@<TRIPOS>BOND
1 1 9 1
2 1 12 1
3 2 7 1
4 3 14 1
5 3 18 1
6 4 15 1
7 4 19 1
8 5 6 1
9 5 8 1
10 6 7 1
11 7 9 1
12 8 10 1
13 8 11 1
14 12 16 ar
15 12 17 ar
16 13 14 1
17 13 20 ar
18 13 21 ar
19 15 22 1
20 15 23 1
21 16 20 ar
22 17 21 ar
23 18 19 1
24 2 24 1
25 5 25 1
26 5 26 1
27 6 27 1
28 6 28 1
29 7 29 1
30 8 30 1
31 9 31 1
32 9 32 1
33 10 33 1
34 10 34 1
35 10 35 1
36 11 36 1
37 11 37 1
38 11 38 1
39 14 39 1
40 14 40 1
41 15 41 1
42 16 42 1
43 17 43 1
44 18 44 1
45 18 45 1
46 19 46 1
47 19 47 1
48 20 48 1
49 21 49 1
50 22 50 1
51 22 51 1
52 22 52 1
53 23 53 1
54 23 54 1
55 23 55 1
@<TRIPOS>MOLECULE
FDBD00478
48 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -7.0142 0.1866 1.3564 Cl 1 UNK -0.0835
2 O 4.7936 -2.2774 0.1510 O.3 1 UNK -0.5063
3 N 3.3773 1.5340 0.4275 N.4 1 UNK 0.2382
4 N1 -0.6856 -1.4968 -0.4065 N.pl3 1 UNK -0.3139
5 N2 -2.9557 1.9606 -1.1192 N.ar 1 UNK -0.2548
6 C 3.7064 0.2260 0.9948 C.3 1 UNK -0.0024
7 C1 2.8720 -0.8691 0.4169 C.ar 1 UNK 0.0401
8 C2 3.5938 1.5324 -1.0185 C.3 1 UNK -0.0345
9 C3 4.1753 2.5814 1.0634 C.3 1 UNK -0.0345
10 C4 1.4980 -0.6768 0.2736 C.ar 1 UNK -0.0288
11 C5 0.6994 -1.6886 -0.2661 C.ar 1 UNK 0.0320
12 C6 3.4526 -2.0740 0.0211 C.ar 1 UNK 0.1252
13 C7 3.2569 2.8837 -1.6256 C.3 1 UNK -0.0245
14 C8 3.9165 2.6368 2.5595 C.3 1 UNK -0.0245
15 C9 1.2850 -2.8943 -0.6614 C.ar 1 UNK -0.0371
16 C10 -1.4728 -0.3426 -0.6316 C.ar 1 UNK 0.0420
17 C11 2.6591 -3.0866 -0.5181 C.ar 1 UNK -0.0180
18 C12 -2.7849 -0.2394 -0.1505 C.ar 1 UNK 0.0216
19 C13 -3.5000 0.9461 -0.4210 C.ar 1 UNK 0.0741
20 C14 -0.9092 0.7011 -1.3515 C.ar 1 UNK -0.0218
21 C15 -3.3843 -1.2783 0.5816 C.ar 1 UNK -0.0494
22 C16 -4.8035 1.0481 0.0572 C.ar 1 UNK -0.0173
23 C17 -1.6866 1.8211 -1.5659 C.ar 1 UNK 0.0300
24 C18 -4.6895 -1.1495 1.0478 C.ar 1 UNK -0.0426
25 C19 -5.3996 0.0154 0.7851 C.ar 1 UNK 0.0430
26 H 5.3367 -1.6045 0.5118 H 1 UNK 0.2921
27 H1 2.3915 1.7258 0.6060 H 1 UNK 0.2037
28 H2 -1.2102 -2.3267 -0.3342 H 1 UNK 0.1522
29 H3 3.5458 0.2594 2.0522 H 1 UNK 0.0868
30 H4 4.7292 0.0160 0.7610 H 1 UNK 0.0868
31 H5 2.9713 0.7847 -1.4638 H 1 UNK 0.0812
32 H6 4.6264 1.3243 -1.2064 H 1 UNK 0.0812
33 H7 3.9207 3.5259 0.6299 H 1 UNK 0.0812
34 H8 5.2106 2.3612 0.9064 H 1 UNK 0.0812
35 H9 1.0699 0.2152 0.5670 H 1 UNK 0.0642
36 H10 2.2261 3.1081 -1.4467 H 1 UNK 0.0281
37 H11 3.4382 2.8563 -2.6798 H 1 UNK 0.0281
38 H12 3.8691 3.6385 -1.1779 H 1 UNK 0.0281
39 H13 2.8841 2.8564 2.7350 H 1 UNK 0.0281
40 H14 4.5233 3.4011 2.9984 H 1 UNK 0.0281
41 H15 4.1599 1.6920 2.9988 H 1 UNK 0.0281
42 H16 0.6992 -3.6444 -1.0604 H 1 UNK 0.0637
43 H17 3.0887 -3.9781 -0.8110 H 1 UNK 0.0655
44 H18 0.0555 0.6421 -1.7132 H 1 UNK 0.0651
45 H19 -2.8536 -2.1420 0.7748 H 1 UNK 0.0625
46 H20 -5.3427 1.9078 -0.1307 H 1 UNK 0.0653
47 H21 -1.2737 2.6012 -2.1007 H 1 UNK 0.0830
48 H22 -5.1269 -1.9144 1.5851 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 25 1
2 2 12 1
3 3 6 1
4 3 8 1
5 3 9 1
6 4 11 1
7 4 16 1
8 5 19 ar
9 5 23 ar
10 6 7 1
11 7 10 ar
12 7 12 ar
13 8 13 1
14 9 14 1
15 10 11 ar
16 11 15 ar
17 12 17 ar
18 15 17 ar
19 16 18 ar
20 16 20 ar
21 18 19 ar
22 18 21 ar
23 19 22 ar
24 20 23 ar
25 21 24 ar
26 22 25 ar
27 24 25 ar
28 2 26 1
29 3 27 1
30 4 28 1
31 6 29 1
32 6 30 1
33 8 31 1
34 8 32 1
35 9 33 1
36 9 34 1
37 10 35 1
38 13 36 1
39 13 37 1
40 13 38 1
41 14 39 1
42 14 40 1
43 14 41 1
44 15 42 1
45 17 43 1
46 20 44 1
47 21 45 1
48 22 46 1
49 23 47 1
50 24 48 1
@<TRIPOS>MOLECULE
FDBD00479
24 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.7706 -0.3904 0.2910 O.3 1 UNK -0.4475
2 O1 1.9333 -0.5355 0.0900 O.2 1 UNK -0.4331
3 O2 -3.9319 1.7184 0.5958 O.2 1 UNK -0.2244
4 O3 5.3794 0.0455 0.0866 O.2 1 UNK -0.3937
5 O4 4.2033 -1.7834 0.4178 O.2 1 UNK -0.1269
6 N -2.6168 -0.0556 -0.1588 N.am 1 UNK -0.1552
7 N1 -1.4478 0.5914 -0.2504 N.2 1 UNK -0.1791
8 N2 4.2621 -0.5436 0.1689 N.4 1 UNK 0.0427
9 C -2.7733 -1.4552 -0.3477 C.3 1 UNK 0.0753
10 C1 -4.2767 -1.6021 -0.3128 C.3 1 UNK 0.1118
11 C2 -3.7700 0.5513 0.2684 C.2 1 UNK 0.4227
12 C3 0.9402 0.3466 -0.1210 C.ar 1 UNK 0.1501
13 C4 -0.4176 -0.1688 -0.0625 C.2 1 UNK 0.0882
14 C5 1.3966 1.6005 -0.3586 C.ar 1 UNK -0.0125
15 C6 3.0831 0.1809 -0.0158 C.ar 1 UNK 0.2756
16 C7 2.8067 1.5000 -0.2910 C.ar 1 UNK 0.0084
17 H 6.1734 -0.4365 0.2098 H 1 UNK 0.3293
18 H1 -2.3087 -2.0097 0.4407 H 1 UNK 0.0520
19 H2 -2.3211 -1.8261 -1.2437 H 1 UNK 0.0520
20 H3 -4.6645 -1.7104 -1.3042 H 1 UNK 0.0714
21 H4 -4.5771 -2.4694 0.2371 H 1 UNK 0.0714
22 H5 -0.5645 -1.1711 0.1348 H 1 UNK 0.0883
23 H6 0.8365 2.4463 -0.5480 H 1 UNK 0.0656
24 H7 3.4897 2.2625 -0.4218 H 1 UNK 0.0673
@<TRIPOS>BOND
1 1 10 1
2 1 11 1
3 2 12 ar
4 2 15 ar
5 3 11 2
6 4 8 1
7 5 8 2
8 6 7 1
9 6 9 1
10 6 11 am
11 7 13 2
12 8 15 1
13 9 10 1
14 12 13 1
15 12 14 ar
16 14 16 ar
17 15 16 ar
18 4 17 1
19 9 18 1
20 9 19 1
21 10 20 1
22 10 21 1
23 13 22 1
24 14 23 1
25 16 24 1
@<TRIPOS>MOLECULE
FDBD00480
124 129 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 15.8613 -12.9596 -0.5321 C.3 1 UNK 0.1349
2 C1 15.7581 -13.0961 -2.0649 C.3 1 UNK 0.0293
3 C2 17.1234 -13.4786 -2.6777 C.3 1 UNK -0.0281
4 N 18.1614 -13.6073 -1.6406 N.4 1 UNK 0.2356
5 C3 17.7813 -14.6240 -0.6446 C.3 1 UNK -0.0281
6 C4 16.4784 -14.2313 0.0848 C.3 1 UNK 0.0293
7 C5 13.7881 -9.6097 1.9302 C.ar 1 UNK 0.0753
8 C6 13.4936 -10.8254 1.2986 C.ar 1 UNK 0.0305
9 C7 12.1719 -11.2601 1.2864 C.ar 1 UNK 0.0774
10 C8 11.4509 -12.4665 0.7580 C.2 1 UNK 0.2504
11 C9 11.1546 -10.4840 1.8070 C.ar 1 UNK 0.1435
12 C10 8.2790 -9.4063 -1.1307 C.3 1 UNK 0.0236
13 C11 11.4440 -9.3358 2.5430 C.ar 1 UNK 0.0342
14 C12 12.7749 -8.9036 2.5996 C.ar 1 UNK 0.1347
15 C13 8.9287 -8.0230 -0.8630 C.3 1 UNK 0.1131
16 C14 10.1779 -8.1542 0.0418 C.3 1 UNK 0.0200
17 C15 12.5243 -7.5501 -0.8839 C.3 1 UNK 0.0091
18 C16 11.4634 -8.6558 -0.6686 C.3 1 UNK 0.0661
19 C17 13.9648 -8.1200 -0.8897 C.3 1 UNK 0.0661
20 O 14.0658 -9.3295 -1.6484 O.3 1 UNK -0.3909
21 C18 14.9985 -7.0699 -1.3595 C.3 1 UNK 0.0009
22 C19 16.3329 -7.1666 -0.6649 C.2 1 UNK -0.0787
23 C20 19.1447 -7.6039 0.5544 C.2 1 UNK 0.0115
24 C21 18.8319 -7.1644 -0.6700 C.2 1 UNK -0.0542
25 C22 17.5026 -7.1875 -1.3147 C.2 1 UNK -0.0649
26 C23 18.1388 -8.2764 1.3866 C.2 1 UNK 0.2441
27 C24 15.2027 -9.0673 1.8480 C.2 1 UNK 0.2131
28 C25 16.2365 -9.7778 1.0551 C.2 1 UNK 0.1049
29 N1 17.4663 -9.2883 0.8063 N.am 1 UNK -0.2772
30 O1 11.9158 -13.5677 0.5135 O.2 1 UNK -0.2836
31 C26 7.8130 -10.1271 0.1588 C.3 1 UNK 0.0854
32 C27 7.2423 -11.4948 -0.1384 C.2 1 UNK -0.0208
33 C28 7.7756 -12.6933 0.1458 C.2 1 UNK 0.0882
34 O2 8.9522 -12.9695 0.7696 O.2 1 UNK -0.4528
35 C29 10.0272 -12.0091 0.5856 C.3 1 UNK 0.3143
36 O3 9.8646 -10.9305 1.5489 O.3 1 UNK -0.4436
37 C30 10.0876 -11.5232 -0.8764 C.3 1 UNK 0.0210
38 C31 20.5353 -7.4002 1.0816 C.3 1 UNK -0.0348
39 O4 6.8693 -9.3267 0.8790 O.3 1 UNK -0.3753
40 C32 6.6519 -9.8776 2.1815 C.3 1 UNK 0.0372
41 C33 7.1244 -9.3157 -2.1474 C.3 1 UNK -0.0564
42 C34 12.2022 -6.7309 -2.1507 C.3 1 UNK -0.0577
43 C35 15.1163 -7.0374 -2.8973 C.3 1 UNK -0.0566
44 O5 7.9809 -7.1390 -0.2426 O.3 1 UNK -0.4608
45 O6 11.1733 -9.2932 -1.9167 O.3 1 UNK -0.3910
46 C36 7.2276 -6.4794 -1.1286 C.2 1 UNK 0.3042
47 C37 6.1622 -5.6132 -0.5241 C.3 1 UNK 0.0332
48 O7 7.3724 -6.5459 -2.3395 O.2 1 UNK -0.2512
49 O8 15.4728 -8.0234 2.4173 O.2 1 UNK -0.2851
50 O9 13.0845 -7.7558 3.3216 O.3 1 UNK -0.5056
51 C38 10.4460 -6.8453 0.8147 C.3 1 UNK -0.0567
52 O10 17.9647 -7.8970 2.5330 O.2 1 UNK -0.2702
53 C39 15.9224 -10.9576 0.5170 C.2 1 UNK 0.0801
54 C40 14.6144 -11.5630 0.6160 C.2 1 UNK 0.0924
55 N2 14.5550 -12.6963 0.0472 N.2 1 UNK -0.2554
56 N3 16.6410 -11.7795 -0.1767 N.pl3 1 UNK -0.3167
57 C41 19.4404 -13.9735 -2.2658 C.3 1 UNK -0.0295
58 C42 20.6073 -13.3328 -1.4897 C.3 1 UNK -0.0064
59 C43 21.9073 -13.4923 -2.2988 C.3 1 UNK -0.0578
60 C44 20.7732 -14.0177 -0.1200 C.3 1 UNK -0.0578
61 C45 10.3310 -8.5796 3.2626 C.3 1 UNK -0.0327
62 H 15.4375 -12.1630 -2.4788 H 1 UNK 0.0357
63 H1 15.0530 -13.8681 -2.2925 H 1 UNK 0.0357
64 H2 17.4178 -12.7200 -3.3725 H 1 UNK 0.0816
65 H3 17.0191 -14.4236 -3.1685 H 1 UNK 0.0816
66 H4 18.2589 -12.7110 -1.1636 H 1 UNK 0.2033
67 H5 18.5683 -14.7200 0.0740 H 1 UNK 0.0816
68 H6 17.6189 -15.5517 -1.1524 H 1 UNK 0.0816
69 H7 16.6962 -14.0495 1.1165 H 1 UNK 0.0357
70 H8 15.7771 -15.0333 -0.0147 H 1 UNK 0.0357
71 H9 9.0574 -10.0044 -1.5564 H 1 UNK 0.0362
72 H10 9.2321 -7.6193 -1.8063 H 1 UNK 0.0741
73 H11 9.9290 -8.9322 0.7329 H 1 UNK 0.0359
74 H12 12.4812 -6.8802 -0.0507 H 1 UNK 0.0348
75 H13 11.8828 -9.3751 0.0035 H 1 UNK 0.0600
76 H14 14.1982 -8.3667 0.1250 H 1 UNK 0.0602
77 H15 13.8603 -9.1459 -2.5784 H 1 UNK 0.2098
78 H16 14.6127 -6.1198 -1.0538 H 1 UNK 0.0365
79 H17 16.3450 -7.2194 0.3657 H 1 UNK 0.0576
80 H18 19.6045 -6.7651 -1.2256 H 1 UNK 0.0622
81 H19 17.4740 -7.2225 -2.3457 H 1 UNK 0.0615
82 H20 17.9528 -9.7447 0.0822 H 1 UNK 0.1553
83 H21 8.6760 -10.2672 0.7757 H 1 UNK 0.0645
84 H22 6.3294 -11.5089 -0.6195 H 1 UNK 0.0628
85 H23 7.2203 -13.5123 -0.1473 H 1 UNK 0.1022
86 H24 10.2073 -12.3641 -1.5271 H 1 UNK 0.0309
87 H25 10.9169 -10.8579 -0.9972 H 1 UNK 0.0309
88 H26 9.1805 -11.0103 -1.1196 H 1 UNK 0.0309
89 H27 21.1261 -6.8977 0.3445 H 1 UNK 0.0279
90 H28 20.9750 -8.3499 1.3044 H 1 UNK 0.0279
91 H29 20.4960 -6.8077 1.9717 H 1 UNK 0.0279
92 H30 5.9458 -9.2728 2.7112 H 1 UNK 0.0524
93 H31 7.5770 -9.8990 2.7187 H 1 UNK 0.0524
94 H32 6.2703 -10.8729 2.0886 H 1 UNK 0.0524
95 H33 6.3350 -8.7202 -1.7385 H 1 UNK 0.0234
96 H34 6.7572 -10.2983 -2.3586 H 1 UNK 0.0234
97 H35 7.4793 -8.8657 -3.0510 H 1 UNK 0.0234
98 H36 12.2362 -7.3709 -3.0075 H 1 UNK 0.0234
99 H37 12.9227 -5.9477 -2.2617 H 1 UNK 0.0234
100 H38 11.2243 -6.3059 -2.0615 H 1 UNK 0.0234
101 H39 15.5004 -7.9735 -3.2455 H 1 UNK 0.0236
102 H40 15.7796 -6.2496 -3.1876 H 1 UNK 0.0236
103 H41 14.1507 -6.8666 -3.3255 H 1 UNK 0.0236
104 H42 10.7927 -8.6451 -2.5299 H 1 UNK 0.2098
105 H43 6.1999 -5.6932 0.5422 H 1 UNK 0.0342
106 H44 5.2023 -5.9333 -0.8721 H 1 UNK 0.0342
107 H45 6.3245 -4.5953 -0.8113 H 1 UNK 0.0342
108 H46 13.9711 -7.4560 3.3674 H 1 UNK 0.2922
109 H47 10.6949 -6.0675 0.1234 H 1 UNK 0.0234
110 H48 11.2595 -6.9925 1.4940 H 1 UNK 0.0234
111 H49 9.5695 -6.5686 1.3625 H 1 UNK 0.0234
112 H50 17.5808 -11.6297 -0.4289 H 1 UNK 0.1484
113 H51 19.4534 -13.6247 -3.2773 H 1 UNK 0.0817
114 H52 19.5486 -15.0379 -2.2483 H 1 UNK 0.0817
115 H53 20.3974 -12.2945 -1.3389 H 1 UNK 0.0347
116 H54 22.1107 -14.5325 -2.4456 H 1 UNK 0.0234
117 H55 22.7176 -13.0424 -1.7641 H 1 UNK 0.0234
118 H56 21.7971 -13.0129 -3.2490 H 1 UNK 0.0234
119 H57 20.9834 -15.0569 -0.2640 H 1 UNK 0.0234
120 H58 19.8700 -13.9113 0.4437 H 1 UNK 0.0234
121 H59 21.5815 -13.5607 0.4117 H 1 UNK 0.0234
122 H60 9.3969 -9.0729 3.0925 H 1 UNK 0.0280
123 H61 10.2794 -7.5789 2.8874 H 1 UNK 0.0280
124 H62 10.5363 -8.5567 4.3125 H 1 UNK 0.0280
@<TRIPOS>BOND
1 1 2 1
2 1 56 1
3 2 3 1
4 3 4 1
5 5 4 1
6 4 57 1
7 6 5 1
8 1 6 1
9 8 7 ar
10 7 14 ar
11 54 8 1
12 8 9 ar
13 9 11 ar
14 9 10 1
15 10 30 2
16 11 13 ar
17 31 12 1
18 12 41 1
19 14 13 ar
20 13 61 1
21 14 50 1
22 12 15 1
23 15 44 1
24 15 16 1
25 16 51 1
26 17 18 1
27 17 42 1
28 16 18 1
29 18 45 1
30 19 17 1
31 19 20 1
32 21 19 1
33 21 43 1
34 22 21 1
35 23 24 2
36 23 38 1
37 24 25 1
38 25 22 2
39 26 23 1
40 26 52 2
41 7 27 1
42 28 27 1
43 27 49 2
44 28 29 1
45 29 26 am
46 31 39 1
47 32 31 1
48 33 32 2
49 34 33 1
50 35 34 1
51 10 35 1
52 35 36 1
53 35 37 1
54 11 36 1
55 39 40 1
56 44 46 1
57 46 47 1
58 46 48 2
59 53 28 2
60 54 53 1
61 55 54 2
62 55 1 1
63 56 53 1
64 57 58 1
65 58 59 1
66 58 60 1
67 2 62 1
68 2 63 1
69 3 64 1
70 3 65 1
71 4 66 1
72 5 67 1
73 5 68 1
74 6 69 1
75 6 70 1
76 12 71 1
77 15 72 1
78 16 73 1
79 17 74 1
80 18 75 1
81 19 76 1
82 20 77 1
83 21 78 1
84 22 79 1
85 24 80 1
86 25 81 1
87 29 82 1
88 31 83 1
89 32 84 1
90 33 85 1
91 37 86 1
92 37 87 1
93 37 88 1
94 38 89 1
95 38 90 1
96 38 91 1
97 40 92 1
98 40 93 1
99 40 94 1
100 41 95 1
101 41 96 1
102 41 97 1
103 42 98 1
104 42 99 1
105 42 100 1
106 43 101 1
107 43 102 1
108 43 103 1
109 45 104 1
110 47 105 1
111 47 106 1
112 47 107 1
113 50 108 1
114 51 109 1
115 51 110 1
116 51 111 1
117 56 112 1
118 57 113 1
119 57 114 1
120 58 115 1
121 59 116 1
122 59 117 1
123 59 118 1
124 60 119 1
125 60 120 1
126 60 121 1
127 61 122 1
128 61 123 1
129 61 124 1
@<TRIPOS>MOLECULE
FDBD00481
77 80 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 13.4883 -7.8921 0.5528 C.2 1 UNK 0.2194
2 C1 8.5174 -7.8376 0.1441 C.2 1 UNK 0.3177
3 C2 12.2763 -8.6896 0.1477 C.3 1 UNK 0.0478
4 C3 9.7210 -8.7406 0.1293 C.3 1 UNK 0.0810
5 C4 10.9801 -8.0144 0.6477 C.3 1 UNK -0.0240
6 N 14.6852 -8.3971 0.1934 N.am 1 UNK -0.3120
7 C5 19.8522 -5.9561 0.1879 C.2 1 UNK 0.0448
8 O 7.4227 -8.3687 -0.4129 O.3 1 UNK -0.4256
9 C6 6.2471 -7.6167 -0.4426 C.ar 1 UNK 0.1319
10 C7 18.5893 -6.6921 -0.1563 C.3 1 UNK -0.0013
11 O1 13.3631 -6.8481 1.1738 O.2 1 UNK -0.2752
12 O2 8.5553 -6.7194 0.6337 O.2 1 UNK -0.2500
13 O3 20.7941 -5.9838 -0.6481 O.co2 1 UNK -0.5495
14 C8 17.3811 -5.7355 -0.0904 C.3 1 UNK -0.0434
15 C9 18.3884 -7.8665 0.8225 C.3 1 UNK -0.0434
16 C10 15.8918 -7.6708 0.5415 C.3 1 UNK 0.0232
17 O4 19.9080 -5.3431 1.2882 O.co2 1 UNK -0.5495
18 C11 16.0902 -6.5006 -0.4430 C.3 1 UNK -0.0339
19 C12 17.0975 -8.6280 0.4628 C.3 1 UNK -0.0339
20 C13 9.4375 -9.9872 0.9906 C.3 1 UNK 0.0607
21 C14 12.3948 -10.1224 0.6984 C.3 1 UNK -0.0390
22 C15 12.2483 -8.8363 -1.3848 C.3 1 UNK -0.0390
23 O5 8.3640 -10.7265 0.4044 O.3 1 UNK -0.3767
24 O6 5.6201 -11.2053 0.6816 O.3 1 UNK -0.3807
25 C16 6.5608 -12.2764 0.8032 C.3 1 UNK 0.0706
26 C17 7.8973 -11.7158 1.3232 C.3 1 UNK 0.0710
27 C18 4.3840 -11.7085 0.1692 C.3 1 UNK 0.0365
28 C19 13.1142 -10.9384 -0.3928 C.3 1 UNK -0.0521
29 C20 13.0322 -10.1245 -1.7003 C.3 1 UNK -0.0521
30 C21 6.2794 -6.2501 -0.7507 C.ar 1 UNK -0.0190
31 C22 5.1082 -5.4859 -0.7817 C.ar 1 UNK -0.0548
32 C23 5.0283 -8.2470 -0.1713 C.ar 1 UNK -0.0158
33 C24 3.9004 -6.1273 -0.5035 C.ar 1 UNK -0.0439
34 C25 3.8615 -7.4823 -0.2051 C.ar 1 UNK -0.0407
35 C26 2.5170 -5.4992 -0.4798 C.3 1 UNK -0.0271
36 C27 1.5885 -6.6874 -0.1168 C.3 1 UNK -0.0450
37 C28 2.4465 -7.9670 0.0617 C.3 1 UNK -0.0270
38 H 9.9088 -9.0337 -0.8825 H 1 UNK 0.0437
39 H1 10.9725 -8.0283 1.7176 H 1 UNK 0.0284
40 H2 10.9625 -7.0109 0.2768 H 1 UNK 0.0284
41 H3 14.7399 -9.2479 -0.2990 H 1 UNK 0.1490
42 H4 18.6690 -7.0751 -1.1522 H 1 UNK 0.0360
43 H5 17.5222 -4.9363 -0.7878 H 1 UNK 0.0272
44 H6 17.2977 -5.3390 0.8999 H 1 UNK 0.0272
45 H7 18.3119 -7.4885 1.8206 H 1 UNK 0.0272
46 H8 19.2233 -8.5321 0.7532 H 1 UNK 0.0272
47 H9 15.8072 -7.2830 1.5351 H 1 UNK 0.0498
48 H10 16.1649 -6.8833 -1.4394 H 1 UNK 0.0283
49 H11 15.2550 -5.8353 -0.3743 H 1 UNK 0.0283
50 H12 16.9568 -9.4349 1.1513 H 1 UNK 0.0283
51 H13 17.1791 -9.0147 -0.5315 H 1 UNK 0.0283
52 H14 9.1657 -9.6846 1.9803 H 1 UNK 0.0568
53 H15 10.3136 -10.5997 1.0375 H 1 UNK 0.0568
54 H16 11.4235 -10.5295 0.8876 H 1 UNK 0.0275
55 H17 12.9332 -10.1438 1.6228 H 1 UNK 0.0275
56 H18 12.7164 -7.9929 -1.8480 H 1 UNK 0.0275
57 H19 11.2461 -8.8854 -1.7564 H 1 UNK 0.0275
58 H20 6.7111 -12.7318 -0.1533 H 1 UNK 0.0582
59 H21 6.1865 -13.0093 1.4871 H 1 UNK 0.0582
60 H22 8.6151 -12.5058 1.3979 H 1 UNK 0.0583
61 H23 7.7597 -11.2805 2.2909 H 1 UNK 0.0583
62 H24 3.6821 -10.9059 0.0791 H 1 UNK 0.0524
63 H25 3.9957 -12.4485 0.8374 H 1 UNK 0.0524
64 H26 4.5489 -12.1477 -0.7925 H 1 UNK 0.0524
65 H27 12.6325 -11.8854 -0.5197 H 1 UNK 0.0266
66 H28 14.1333 -11.1194 -0.1216 H 1 UNK 0.0266
67 H29 12.5223 -10.6893 -2.4526 H 1 UNK 0.0266
68 H30 14.0106 -9.8942 -2.0671 H 1 UNK 0.0266
69 H31 7.1840 -5.7991 -0.9586 H 1 UNK 0.0654
70 H32 5.1364 -4.4784 -1.0036 H 1 UNK 0.0622
71 H33 4.9927 -9.2546 0.0489 H 1 UNK 0.0657
72 H34 2.2640 -5.0943 -1.4374 H 1 UNK 0.0313
73 H35 2.4403 -4.6838 0.2088 H 1 UNK 0.0313
74 H36 0.8778 -6.8394 -0.9021 H 1 UNK 0.0272
75 H37 1.0682 -6.4729 0.7932 H 1 UNK 0.0272
76 H38 2.3552 -8.3537 1.0552 H 1 UNK 0.0313
77 H39 2.1485 -8.7636 -0.5875 H 1 UNK 0.0313
@<TRIPOS>BOND
1 3 1 1
2 4 2 1
3 4 5 1
4 20 4 1
5 5 3 1
6 1 6 am
7 2 8 1
8 8 9 1
9 9 30 ar
10 10 7 1
11 14 10 1
12 15 10 1
13 1 11 2
14 2 12 2
15 7 13 ar
16 18 14 1
17 19 15 1
18 6 16 1
19 7 17 ar
20 16 18 1
21 16 19 1
22 3 21 1
23 3 22 1
24 23 20 1
25 25 24 1
26 26 25 1
27 26 23 1
28 24 27 1
29 21 28 1
30 28 29 1
31 29 22 1
32 30 31 ar
33 9 32 ar
34 31 33 ar
35 32 34 ar
36 34 33 ar
37 33 35 1
38 35 36 1
39 34 37 1
40 37 36 1
41 4 38 1
42 5 39 1
43 5 40 1
44 6 41 1
45 10 42 1
46 14 43 1
47 14 44 1
48 15 45 1
49 15 46 1
50 16 47 1
51 18 48 1
52 18 49 1
53 19 50 1
54 19 51 1
55 20 52 1
56 20 53 1
57 21 54 1
58 21 55 1
59 22 56 1
60 22 57 1
61 25 58 1
62 25 59 1
63 26 60 1
64 26 61 1
65 27 62 1
66 27 63 1
67 27 64 1
68 28 65 1
69 28 66 1
70 29 67 1
71 29 68 1
72 30 69 1
73 31 70 1
74 32 71 1
75 35 72 1
76 35 73 1
77 36 74 1
78 36 75 1
79 37 76 1
80 37 77 1
@<TRIPOS>MOLECULE
FDBD00482
22 22 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.0913 1.2664 0.4908 O.3 1 UNK -0.4342
2 O1 -0.4794 -2.1614 -0.0580 O.2 1 UNK -0.2707
3 O2 2.1337 1.6017 0.1331 O.2 1 UNK -0.2258
4 N 1.1496 -0.4916 -0.0749 N.am 1 UNK -0.2073
5 C -1.0021 0.1542 0.4526 C.3 1 UNK 0.1876
6 C1 -2.0531 0.4072 -0.6176 C.3 1 UNK -0.0071
7 C2 -0.1100 -1.0042 0.0781 C.2 1 UNK 0.2678
8 C3 -1.6080 -0.0415 1.8337 C.3 1 UNK -0.0160
9 C4 1.1715 0.8471 0.1744 C.2 1 UNK 0.4101
10 C5 -1.4188 0.7025 -1.9655 C.3 1 UNK -0.0612
11 C6 2.3079 -1.2804 -0.4468 C.3 1 UNK 0.0142
12 H -2.6522 1.2441 -0.3250 H 1 UNK 0.0306
13 H1 -2.6506 -0.4751 -0.7150 H 1 UNK 0.0306
14 H2 -2.2337 0.7936 2.0703 H 1 UNK 0.0273
15 H3 -0.8251 -0.1175 2.5591 H 1 UNK 0.0273
16 H4 -2.1915 -0.9383 1.8434 H 1 UNK 0.0273
17 H5 -0.8155 1.5830 -1.8905 H 1 UNK 0.0231
18 H6 -2.1864 0.8571 -2.6947 H 1 UNK 0.0231
19 H7 -0.8076 -0.1246 -2.2609 H 1 UNK 0.0231
20 H8 2.0156 -2.3005 -0.5838 H 1 UNK 0.0434
21 H9 3.0435 -1.2211 0.3280 H 1 UNK 0.0434
22 H10 2.7194 -0.9017 -1.3590 H 1 UNK 0.0434
@<TRIPOS>BOND
1 1 5 1
2 1 9 1
3 2 7 2
4 3 9 2
5 4 7 am
6 4 9 am
7 4 11 1
8 5 6 1
9 5 7 1
10 5 8 1
11 6 10 1
12 6 12 1
13 6 13 1
14 8 14 1
15 8 15 1
16 8 16 1
17 10 17 1
18 10 18 1
19 10 19 1
20 11 20 1
21 11 21 1
22 11 22 1
@<TRIPOS>MOLECULE
FDBD00483
52 55 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 10.7080 -2.9940 -1.0217 C.2 1 UNK -0.0493
2 N 7.8964 -6.8369 -0.2620 N.4 1 UNK 0.2394
3 C1 7.6607 -4.9552 1.4114 C.3 1 UNK 0.0498
4 C2 7.7486 -3.4209 1.5243 C.3 1 UNK 0.1491
5 C3 7.7951 -5.3747 -0.0743 C.3 1 UNK 0.0554
6 C4 6.3054 -5.3856 2.0048 C.3 1 UNK -0.0316
7 C5 6.6153 -2.7765 0.7717 C.2 1 UNK 0.1939
8 C6 9.0593 -2.9852 0.9288 C.2 1 UNK -0.0829
9 O 7.6713 -3.0282 2.8993 O.3 1 UNK -0.3765
10 C7 8.9559 -4.7136 -0.7783 C.2 1 UNK 0.2382
11 C8 5.0985 -4.6678 1.3571 C.3 1 UNK 0.0174
12 C9 5.4073 -3.3513 0.6913 C.2 1 UNK -0.0081
13 O1 6.8317 -1.6588 0.1901 O.2 1 UNK -0.2890
14 C10 9.5578 -3.6068 -0.3160 C.1 1 UNK -0.1213
15 O2 9.7030 -2.1132 1.4900 O.3 1 UNK -0.8242
16 O3 9.3645 -5.2646 -1.8558 O.2 1 UNK -0.2782
17 C11 4.4245 -5.6259 0.3494 C.3 1 UNK 0.0890
18 C12 4.2985 -2.7307 -0.0551 C.2 1 UNK -0.1226
19 C13 3.2343 -4.9895 -0.3864 C.ar 1 UNK 0.0094
20 O4 4.0205 -6.7909 1.0778 O.3 1 UNK -0.3865
21 C14 3.1427 -3.5961 -0.5068 C.ar 1 UNK 0.0109
22 O5 4.3138 -1.5371 -0.3095 O.3 1 UNK -0.8283
23 C15 2.2336 -5.7906 -0.9535 C.ar 1 UNK 0.0474
24 C16 1.9936 -3.0129 -1.0545 C.ar 1 UNK 0.1234
25 C17 1.0868 -5.2062 -1.4947 C.ar 1 UNK -0.0396
26 Cl 2.3807 -7.5354 -1.0195 Cl 1 UNK -0.0832
27 C18 0.9567 -3.8176 -1.5292 C.ar 1 UNK -0.0182
28 O6 1.8714 -1.6300 -1.1309 O.3 1 UNK -0.5062
29 C19 6.6760 -7.5737 0.0946 C.3 1 UNK -0.0426
30 C20 9.0732 -7.4410 0.3832 C.3 1 UNK -0.0426
31 O7 11.1804 -1.9486 -0.6058 O.3 1 UNK -0.8122
32 N1 11.2302 -3.5814 -2.1140 N.pl3 1 UNK -0.3682
33 H 8.0204 -6.9338 -1.2698 H 1 UNK 0.2035
34 H1 8.4518 -5.4343 1.9494 H 1 UNK 0.0396
35 H2 6.8834 -5.0334 -0.5183 H 1 UNK 0.0946
36 H3 6.3085 -5.1670 3.0522 H 1 UNK 0.0278
37 H4 6.1928 -6.4320 1.8117 H 1 UNK 0.0278
38 H5 6.8222 -3.3151 3.2702 H 1 UNK 0.2112
39 H6 4.4422 -4.4159 2.1638 H 1 UNK 0.0378
40 H7 5.1246 -5.8749 -0.4206 H 1 UNK 0.0650
41 H8 3.3876 -6.5375 1.7678 H 1 UNK 0.2103
42 H9 0.3333 -5.8031 -1.8702 H 1 UNK 0.0633
43 H10 0.0971 -3.3871 -1.9043 H 1 UNK 0.0655
44 H11 2.5616 -1.0805 -0.8151 H 1 UNK 0.2922
45 H12 6.5084 -7.4972 1.1486 H 1 UNK 0.0778
46 H13 6.7893 -8.6030 -0.1748 H 1 UNK 0.0778
47 H14 5.8418 -7.1573 -0.4304 H 1 UNK 0.0778
48 H15 8.9791 -7.3583 1.4458 H 1 UNK 0.0778
49 H16 9.9572 -6.9304 0.0626 H 1 UNK 0.0778
50 H17 9.1389 -8.4735 0.1102 H 1 UNK 0.0778
51 H18 11.9943 -3.1682 -2.5774 H 1 UNK 0.1414
52 H19 10.8482 -4.4243 -2.4498 H 1 UNK 0.1414
@<TRIPOS>BOND
1 1 31 0
2 1 32 1
3 2 29 1
4 2 30 1
5 4 3 1
6 5 3 1
7 3 6 1
8 4 7 1
9 8 4 1
10 4 9 1
11 5 2 1
12 10 5 1
13 6 11 1
14 7 12 0
15 7 13 2
16 14 8 2
17 8 15 0
18 14 10 0
19 10 16 2
20 12 11 1
21 11 17 1
22 12 18 2
23 14 1 2
24 17 19 1
25 17 20 1
26 18 21 1
27 18 22 0
28 19 21 ar
29 19 23 ar
30 21 24 ar
31 23 25 ar
32 23 26 1
33 24 27 ar
34 24 28 1
35 25 27 ar
36 2 33 1
37 3 34 1
38 5 35 1
39 6 36 1
40 6 37 1
41 9 38 1
42 11 39 1
43 17 40 1
44 20 41 1
45 25 42 1
46 27 43 1
47 28 44 1
48 29 45 1
49 29 46 1
50 29 47 1
51 30 48 1
52 30 49 1
53 30 50 1
54 32 51 1
55 32 52 1
@<TRIPOS>MOLECULE
FDBD00484
70 74 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.8276 0.2486 -1.0418 O.2 1 UNK -0.2699
2 N 6.4576 0.2661 -0.6555 N.4 1 UNK 0.2460
3 N1 8.5148 -0.1616 1.3305 N.4 1 UNK 0.2405
4 N2 -0.1066 -1.8326 -0.2329 N.am 1 UNK -0.2814
5 N3 -4.9447 -1.8876 -0.2704 N.pl3 1 UNK -0.2833
6 N4 -4.3746 0.3576 0.1045 N.ar 1 UNK -0.2142
7 N5 -6.6079 -0.2578 -0.5599 N.ar 1 UNK -0.2226
8 N6 -2.8521 4.8337 0.2988 N.ar 1 UNK -0.2626
9 C 6.1553 0.3240 0.7799 C.3 1 UNK 0.0098
10 C1 7.8492 0.6633 -0.9021 C.3 1 UNK 0.0098
11 C2 7.1228 -0.5578 1.5768 C.3 1 UNK 0.0092
12 C3 8.8175 -0.2175 -0.1048 C.3 1 UNK 0.0092
13 C4 5.5353 1.1080 -1.4148 C.3 1 UNK -0.0055
14 C5 9.4364 -1.0051 2.0887 C.3 1 UNK -0.0427
15 C6 4.1042 0.6761 -1.2347 C.ar 1 UNK -0.0029
16 C7 3.7827 -0.6720 -1.3051 C.ar 1 UNK -0.0528
17 C8 3.1263 1.6331 -1.0017 C.ar 1 UNK -0.0528
18 C9 2.4565 -1.0715 -1.1393 C.ar 1 UNK -0.0492
19 C10 1.8002 1.2338 -0.8357 C.ar 1 UNK -0.0492
20 C11 1.4653 -0.1185 -0.9046 C.ar 1 UNK 0.0370
21 C12 0.0830 -0.5355 -0.7298 C.2 1 UNK 0.2483
22 C13 -1.3242 -2.5126 0.0151 C.ar 1 UNK 0.0354
23 C14 -3.7215 -2.5414 -0.0031 C.ar 1 UNK 0.0383
24 C15 -2.5228 -1.8710 -0.2463 C.ar 1 UNK -0.0190
25 C16 -3.7034 -3.8430 0.4979 C.ar 1 UNK -0.0291
26 C17 -1.2879 -3.8040 0.5124 C.ar 1 UNK -0.0401
27 C18 -2.4866 -4.4744 0.7558 C.ar 1 UNK -0.0553
28 C19 -4.9723 -4.5838 0.7689 C.3 1 UNK -0.0380
29 C20 -5.3266 -0.5337 -0.2407 C.ar 1 UNK 0.2200
30 C21 -4.7751 1.6458 0.1230 C.ar 1 UNK 0.0775
31 C22 -3.7560 2.5992 0.4912 C.ar 1 UNK 0.0186
32 C23 -6.0569 2.0547 -0.1837 C.ar 1 UNK -0.0174
33 C24 -6.9398 1.0495 -0.5211 C.ar 1 UNK 0.0332
34 C25 -2.7243 2.2490 1.3556 C.ar 1 UNK -0.0497
35 C26 -3.7742 3.8929 -0.0052 C.ar 1 UNK 0.0367
36 C27 -1.7569 3.1894 1.6923 C.ar 1 UNK -0.0430
37 C28 -1.8648 4.4564 1.1418 C.ar 1 UNK 0.0276
38 H 6.3371 -0.6964 -0.9708 H 1 UNK 0.2041
39 H1 8.6358 0.8005 1.6470 H 1 UNK 0.2035
40 H2 0.7141 -2.3370 -0.0297 H 1 UNK 0.1551
41 H3 -5.6724 -2.4987 -0.5278 H 1 UNK 0.1550
42 H4 5.1546 -0.0185 0.9416 H 1 UNK 0.0868
43 H5 6.2614 1.3357 1.1118 H 1 UNK 0.0868
44 H6 7.9800 1.6836 -0.6076 H 1 UNK 0.0868
45 H7 8.0591 0.5461 -1.9447 H 1 UNK 0.0868
46 H8 6.9094 -0.4580 2.6205 H 1 UNK 0.0868
47 H9 6.9958 -1.5736 1.2654 H 1 UNK 0.0868
48 H10 8.7299 -1.2291 -0.4423 H 1 UNK 0.0868
49 H11 9.8133 0.1426 -0.2587 H 1 UNK 0.0868
50 H12 5.7869 1.0479 -2.4531 H 1 UNK 0.0867
51 H13 5.6273 2.1109 -1.0534 H 1 UNK 0.0867
52 H14 9.3291 -2.0224 1.7749 H 1 UNK 0.0778
53 H15 9.2135 -0.9284 3.1324 H 1 UNK 0.0778
54 H16 10.4414 -0.6821 1.9140 H 1 UNK 0.0778
55 H17 4.5192 -1.3737 -1.4788 H 1 UNK 0.0622
56 H18 3.3784 2.6326 -0.9517 H 1 UNK 0.0622
57 H19 2.2087 -2.0720 -1.1903 H 1 UNK 0.0625
58 H20 1.0669 1.9388 -0.6619 H 1 UNK 0.0625
59 H21 -2.5293 -0.9078 -0.6168 H 1 UNK 0.0655
60 H22 -0.3843 -4.2655 0.7009 H 1 UNK 0.0636
61 H23 -2.4733 -5.4374 1.1266 H 1 UNK 0.0621
62 H24 -5.8077 -3.9634 0.5197 H 1 UNK 0.0278
63 H25 -5.0185 -4.8448 1.8056 H 1 UNK 0.0278
64 H26 -4.9994 -5.4738 0.1755 H 1 UNK 0.0278
65 H27 -6.3369 3.0477 -0.1621 H 1 UNK 0.0654
66 H28 -7.9094 1.3125 -0.7573 H 1 UNK 0.0831
67 H29 -2.6769 1.2947 1.7457 H 1 UNK 0.0625
68 H30 -4.5391 4.1544 -0.6467 H 1 UNK 0.0836
69 H31 -0.9829 2.9512 2.3320 H 1 UNK 0.0633
70 H32 -1.1473 5.1551 1.3906 H 1 UNK 0.0829
@<TRIPOS>BOND
1 1 21 2
2 2 9 1
3 2 10 1
4 2 13 1
5 3 11 1
6 3 12 1
7 3 14 1
8 4 21 am
9 4 22 1
10 5 23 1
11 5 29 1
12 6 29 ar
13 6 30 ar
14 7 29 ar
15 7 33 ar
16 8 35 ar
17 8 37 ar
18 9 11 1
19 10 12 1
20 13 15 1
21 15 16 ar
22 15 17 ar
23 16 18 ar
24 17 19 ar
25 18 20 ar
26 19 20 ar
27 20 21 1
28 22 24 ar
29 22 26 ar
30 23 24 ar
31 23 25 ar
32 25 27 ar
33 25 28 1
34 26 27 ar
35 30 31 1
36 30 32 ar
37 31 34 ar
38 31 35 ar
39 32 33 ar
40 34 36 ar
41 36 37 ar
42 2 38 1
43 3 39 1
44 4 40 1
45 5 41 1
46 9 42 1
47 9 43 1
48 10 44 1
49 10 45 1
50 11 46 1
51 11 47 1
52 12 48 1
53 12 49 1
54 13 50 1
55 13 51 1
56 14 52 1
57 14 53 1
58 14 54 1
59 16 55 1
60 17 56 1
61 18 57 1
62 19 58 1
63 24 59 1
64 26 60 1
65 27 61 1
66 28 62 1
67 28 63 1
68 28 64 1
69 32 65 1
70 33 66 1
71 34 67 1
72 35 68 1
73 36 69 1
74 37 70 1
@<TRIPOS>MOLECULE
FDBD00485
55 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -1.3375 0.0962 -1.2736 F 1 UNK -0.2377
2 O 2.9861 -0.2426 -1.8148 O.3 1 UNK -0.3778
3 O1 -0.2973 2.2020 1.4631 O.3 1 UNK -0.3886
4 O2 3.7761 -2.6450 -0.9762 O.3 1 UNK -0.3885
5 O3 5.2960 -0.0665 0.4995 O.2 1 UNK -0.2918
6 O4 5.6151 2.3657 -0.7588 O.3 1 UNK -0.3874
7 O5 -6.1940 0.1425 -1.6319 O.2 1 UNK -0.2879
8 C 1.8115 0.1441 0.3050 C.3 1 UNK 0.0119
9 C1 0.9009 -1.0723 0.0220 C.3 1 UNK -0.0242
10 C2 -0.4911 -0.9496 0.6589 C.3 1 UNK 0.0004
11 C3 -1.2080 0.3235 0.0891 C.3 1 UNK 0.1526
12 C4 3.1071 -0.3467 -0.3999 C.3 1 UNK 0.1570
13 C5 1.1313 1.3799 -0.3167 C.3 1 UNK -0.0150
14 C6 1.7734 -2.2789 0.3781 C.3 1 UNK -0.0199
15 C7 -0.3159 1.5986 0.1799 C.3 1 UNK 0.0910
16 C8 3.2109 -1.8281 0.0382 C.3 1 UNK 0.0917
17 C9 -2.6837 0.4614 0.6361 C.3 1 UNK 0.0443
18 C10 -1.3170 -2.2209 0.3867 C.3 1 UNK -0.0432
19 C11 2.1030 0.3682 1.8148 C.3 1 UNK -0.0561
20 C12 -2.7475 -2.1032 0.8987 C.3 1 UNK -0.0301
21 C13 -3.4029 -0.8625 0.3475 C.2 1 UNK -0.0532
22 C14 4.3330 0.4498 -0.0657 C.2 1 UNK 0.1927
23 C15 -2.7837 0.7302 2.1550 C.3 1 UNK -0.0493
24 C16 -3.3877 1.6279 -0.0417 C.2 1 UNK -0.0674
25 C17 -4.5253 -0.9583 -0.3822 C.2 1 UNK -0.0148
26 C18 4.3119 1.9108 -0.4616 C.3 1 UNK 0.1053
27 C19 -4.5047 1.5388 -0.7703 C.2 1 UNK -0.0180
28 C20 -5.1598 0.2347 -0.9792 C.2 1 UNK 0.1787
29 H 2.2063 -0.7383 -2.1100 H 1 UNK 0.2109
30 H1 -1.2075 2.3370 1.7701 H 1 UNK 0.2099
31 H2 4.6767 -2.3420 -1.1709 H 1 UNK 0.2099
32 H3 5.5813 3.3020 -1.0098 H 1 UNK 0.2100
33 H4 0.5908 -1.1690 -0.9975 H 1 UNK 0.0312
34 H5 -0.3946 -0.8458 1.7195 H 1 UNK 0.0336
35 H6 1.1103 1.2569 -1.3794 H 1 UNK 0.0297
36 H7 1.7000 2.2363 -0.0200 H 1 UNK 0.0297
37 H8 1.4962 -3.1318 -0.2055 H 1 UNK 0.0294
38 H9 1.6688 -2.5693 1.4026 H 1 UNK 0.0294
39 H10 -0.7971 2.2799 -0.4903 H 1 UNK 0.0626
40 H11 3.8618 -1.9253 0.8819 H 1 UNK 0.0627
41 H12 -0.8446 -3.0486 0.8732 H 1 UNK 0.0272
42 H13 -1.3597 -2.3623 -0.6731 H 1 UNK 0.0272
43 H14 2.5740 -0.5028 2.2202 H 1 UNK 0.0236
44 H15 1.1843 0.5504 2.3322 H 1 UNK 0.0236
45 H16 2.7514 1.2113 1.9316 H 1 UNK 0.0236
46 H17 -2.7362 -2.0508 1.9674 H 1 UNK 0.0310
47 H18 -3.3023 -2.9602 0.5783 H 1 UNK 0.0310
48 H19 -2.3028 -0.0620 2.6898 H 1 UNK 0.0242
49 H20 -3.8135 0.7802 2.4413 H 1 UNK 0.0242
50 H21 -2.3040 1.6585 2.3853 H 1 UNK 0.0242
51 H22 -2.9684 2.5642 0.0704 H 1 UNK 0.0583
52 H23 -4.9543 -1.8853 -0.5294 H 1 UNK 0.0656
53 H24 3.6920 2.0318 -1.3253 H 1 UNK 0.0637
54 H25 3.9255 2.4833 0.3556 H 1 UNK 0.0637
55 H26 -4.9117 2.3893 -1.1898 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 11 1
2 2 12 1
3 3 15 1
4 4 16 1
5 5 22 2
6 6 26 1
7 7 28 2
8 8 9 1
9 8 12 1
10 8 13 1
11 8 19 1
12 9 10 1
13 9 14 1
14 10 11 1
15 10 18 1
16 11 15 1
17 11 17 1
18 12 16 1
19 12 22 1
20 13 15 1
21 14 16 1
22 17 21 1
23 17 23 1
24 17 24 1
25 18 20 1
26 20 21 1
27 21 25 2
28 22 26 1
29 24 27 2
30 25 28 1
31 27 28 1
32 2 29 1
33 3 30 1
34 4 31 1
35 6 32 1
36 9 33 1
37 10 34 1
38 13 35 1
39 13 36 1
40 14 37 1
41 14 38 1
42 15 39 1
43 16 40 1
44 18 41 1
45 18 42 1
46 19 43 1
47 19 44 1
48 19 45 1
49 20 46 1
50 20 47 1
51 23 48 1
52 23 49 1
53 23 50 1
54 24 51 1
55 25 52 1
56 26 53 1
57 26 54 1
58 27 55 1
@<TRIPOS>MOLECULE
FDBD00486
52 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.0357 0.9647 0.3928 O.3 1 UNK -0.3883
2 O1 -4.0970 1.3891 -0.2984 O.3 1 UNK -0.4641
3 O2 -5.9836 0.1686 -0.3883 O.2 1 UNK -0.2508
4 C 1.8700 -0.7513 -0.2511 C.3 1 UNK -0.0298
5 C1 2.6073 0.5162 0.2331 C.3 1 UNK -0.0004
6 C2 0.4238 -0.8385 0.2556 C.3 1 UNK -0.0342
7 C3 -0.3597 0.4178 -0.2392 C.3 1 UNK -0.0292
8 C4 -1.8646 0.3770 0.2045 C.3 1 UNK 0.0085
9 C5 4.0371 0.2508 -0.3324 C.3 1 UNK 0.0689
10 C6 1.8543 1.7381 -0.3207 C.3 1 UNK -0.0445
11 C7 0.3741 1.7400 0.1044 C.3 1 UNK -0.0487
12 C8 2.8331 -1.8803 0.1005 C.3 1 UNK -0.0468
13 C9 -2.4875 -0.9436 -0.3089 C.3 1 UNK -0.0222
14 C10 -0.2581 -2.1303 -0.2198 C.3 1 UNK -0.0494
15 C11 4.2335 -1.2719 -0.0989 C.3 1 UNK -0.0235
16 C12 -1.7307 -2.1852 0.1771 C.3 1 UNK -0.0488
17 C13 2.6796 0.6350 1.7839 C.3 1 UNK -0.0567
18 C14 -2.6675 1.4948 -0.4812 C.3 1 UNK 0.0983
19 C15 -2.0101 0.5375 1.7376 C.3 1 UNK -0.0559
20 C16 -3.9692 -1.0347 0.0322 C.3 1 UNK 0.0484
21 C17 4.2402 0.5947 -1.8132 C.3 1 UNK -0.0356
22 C18 -4.7605 0.2114 -0.2695 C.2 1 UNK 0.3074
23 H 4.9445 0.7759 1.3399 H 1 UNK 0.2102
24 H1 1.6696 -0.7798 -1.3018 H 1 UNK 0.0310
25 H2 0.4278 -0.8616 1.3253 H 1 UNK 0.0306
26 H3 -0.3808 0.3893 -1.3086 H 1 UNK 0.0310
27 H4 1.9075 1.7224 -1.3893 H 1 UNK 0.0272
28 H5 2.3146 2.6193 0.0749 H 1 UNK 0.0272
29 H6 0.3239 1.8922 1.1623 H 1 UNK 0.0268
30 H7 -0.1121 2.5245 -0.4370 H 1 UNK 0.0268
31 H8 2.6884 -2.7169 -0.5507 H 1 UNK 0.0269
32 H9 2.6864 -2.2437 1.0961 H 1 UNK 0.0269
33 H10 -2.3938 -0.9235 -1.3746 H 1 UNK 0.0312
34 H11 0.2474 -2.9669 0.2154 H 1 UNK 0.0268
35 H12 -0.2049 -2.1555 -1.2882 H 1 UNK 0.0268
36 H13 4.8330 -1.4359 0.7721 H 1 UNK 0.0293
37 H14 4.7321 -1.7248 -0.9303 H 1 UNK 0.0293
38 H15 -2.1759 -3.0562 -0.2565 H 1 UNK 0.0268
39 H16 -1.7907 -2.2197 1.2449 H 1 UNK 0.0268
40 H17 3.2016 -0.2098 2.1824 H 1 UNK 0.0236
41 H18 1.6884 0.6640 2.1860 H 1 UNK 0.0236
42 H19 3.1984 1.5324 2.0491 H 1 UNK 0.0236
43 H20 -2.3458 2.4338 -0.0816 H 1 UNK 0.0703
44 H21 -2.4827 1.4088 -1.5316 H 1 UNK 0.0703
45 H22 -1.4565 -0.2338 2.2311 H 1 UNK 0.0236
46 H23 -3.0429 0.4637 2.0075 H 1 UNK 0.0236
47 H24 -1.6315 1.4935 2.0337 H 1 UNK 0.0236
48 H25 -4.0587 -1.2417 1.0782 H 1 UNK 0.0380
49 H26 -4.3753 -1.8085 -0.5853 H 1 UNK 0.0380
50 H27 4.1017 1.6458 -1.9575 H 1 UNK 0.0257
51 H28 3.5294 0.0567 -2.4050 H 1 UNK 0.0257
52 H29 5.2312 0.3214 -2.1102 H 1 UNK 0.0257
@<TRIPOS>BOND
1 1 9 1
2 2 18 1
3 2 22 1
4 3 22 2
5 4 5 1
6 4 6 1
7 4 12 1
8 5 9 1
9 5 10 1
10 5 17 1
11 6 7 1
12 6 14 1
13 7 8 1
14 7 11 1
15 8 13 1
16 8 18 1
17 8 19 1
18 9 15 1
19 9 21 1
20 10 11 1
21 12 15 1
22 13 16 1
23 13 20 1
24 14 16 1
25 20 22 1
26 1 23 1
27 4 24 1
28 6 25 1
29 7 26 1
30 10 27 1
31 10 28 1
32 11 29 1
33 11 30 1
34 12 31 1
35 12 32 1
36 13 33 1
37 14 34 1
38 14 35 1
39 15 36 1
40 15 37 1
41 16 38 1
42 16 39 1
43 17 40 1
44 17 41 1
45 17 42 1
46 18 43 1
47 18 44 1
48 19 45 1
49 19 46 1
50 19 47 1
51 20 48 1
52 20 49 1
53 21 50 1
54 21 51 1
55 21 52 1
@<TRIPOS>MOLECULE
FDBD00487
66 68 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.0592 0.7450 1.9466 O.3 1 UNK -0.4559
2 O1 -5.0901 0.5242 0.5870 O.3 1 UNK -0.4646
3 O2 -0.7228 1.0110 3.4001 O.2 1 UNK -0.2452
4 O3 -4.7308 -0.1161 -1.6085 O.2 1 UNK -0.2452
5 O4 0.5552 -3.9528 -2.3057 O.2 1 UNK -0.3961
6 O5 0.5748 -1.8129 -2.7954 O.2 1 UNK -0.1300
7 N -1.4356 2.6807 -0.8263 N.pl3 1 UNK -0.3207
8 N1 3.2915 -0.9805 1.5624 N.4 1 UNK 0.2387
9 N2 0.2159 -2.7688 -2.0659 N.4 1 UNK 0.0060
10 C -2.2096 0.4750 0.7747 C.3 1 UNK 0.0507
11 C1 -0.9749 1.3356 1.0660 C.2 1 UNK 0.0652
12 C2 -3.0666 1.0285 -0.3683 C.2 1 UNK 0.0651
13 C3 -1.7902 -0.9334 0.4645 C.ar 1 UNK -0.0329
14 C4 -0.6376 2.3712 0.2639 C.2 1 UNK 0.0157
15 C5 -2.6417 2.0668 -1.1229 C.2 1 UNK 0.0157
16 C6 -0.2230 1.0160 2.2903 C.2 1 UNK 0.3377
17 C7 -0.9895 -1.1944 -0.6474 C.ar 1 UNK -0.0275
18 C8 -2.2014 -1.9806 1.2890 C.ar 1 UNK -0.0575
19 C9 0.5702 3.2519 0.4379 C.3 1 UNK -0.0260
20 C10 -4.3856 0.4052 -0.5641 C.2 1 UNK 0.3373
21 C11 -3.3793 2.6517 -2.2971 C.3 1 UNK -0.0260
22 C12 3.3154 0.1377 2.4936 C.3 1 UNK 0.0033
23 C13 1.9229 0.4125 3.0384 C.3 1 UNK 0.1323
24 C14 -0.5997 -2.5025 -0.9345 C.ar 1 UNK 0.1219
25 C15 -1.8118 -3.2888 1.0019 C.ar 1 UNK -0.0593
26 C16 4.4626 -0.9480 0.6831 C.3 1 UNK -0.0061
27 C17 -1.0109 -3.5497 -0.1099 C.ar 1 UNK -0.0316
28 C18 4.3178 0.0812 -0.4062 C.ar 1 UNK -0.0029
29 C19 3.2364 -2.2544 2.2837 C.3 1 UNK -0.0427
30 C20 5.4490 0.7101 -0.9264 C.ar 1 UNK -0.0535
31 C21 3.0524 0.4062 -0.8951 C.ar 1 UNK -0.0535
32 C22 -6.4054 -0.0394 0.5546 C.3 1 UNK 0.0820
33 C23 5.3150 1.6636 -1.9355 C.ar 1 UNK -0.0613
34 C24 2.9185 1.3597 -1.9043 C.ar 1 UNK -0.0613
35 C25 4.0497 1.9885 -2.4245 C.ar 1 UNK -0.0617
36 H 1.0932 -4.1447 -3.0485 H 1 UNK 0.3292
37 H1 -1.1224 3.3887 -1.4345 H 1 UNK 0.1516
38 H2 2.4523 -0.8953 0.9889 H 1 UNK 0.2035
39 H3 -2.8165 0.4924 1.6557 H 1 UNK 0.0451
40 H4 -0.6855 -0.4197 -1.2576 H 1 UNK 0.0643
41 H5 -2.7940 -1.7875 2.1116 H 1 UNK 0.0621
42 H6 0.5892 3.9885 -0.3379 H 1 UNK 0.0290
43 H7 1.4570 2.6555 0.3853 H 1 UNK 0.0290
44 H8 0.5231 3.7379 1.3900 H 1 UNK 0.0290
45 H9 -2.8130 3.4622 -2.7062 H 1 UNK 0.0290
46 H10 -4.3346 3.0107 -1.9754 H 1 UNK 0.0290
47 H11 -3.5147 1.8981 -3.0445 H 1 UNK 0.0290
48 H12 3.6727 1.0096 1.9866 H 1 UNK 0.0848
49 H13 3.9621 -0.1079 3.3099 H 1 UNK 0.0848
50 H14 1.5532 -0.4589 3.5372 H 1 UNK 0.0752
51 H15 1.9580 1.2239 3.7350 H 1 UNK 0.0752
52 H16 -2.1161 -4.0636 1.6120 H 1 UNK 0.0618
53 H17 4.5853 -1.9117 0.2345 H 1 UNK 0.0867
54 H18 5.3148 -0.6869 1.2751 H 1 UNK 0.0867
55 H19 -0.7226 -4.5175 -0.3224 H 1 UNK 0.0640
56 H20 4.1113 -2.3587 2.8908 H 1 UNK 0.0778
57 H21 3.1916 -3.0603 1.5813 H 1 UNK 0.0778
58 H22 2.3661 -2.2747 2.9058 H 1 UNK 0.0778
59 H23 6.3852 0.4699 -0.5646 H 1 UNK 0.0622
60 H24 2.2154 -0.0588 -0.5101 H 1 UNK 0.0622
61 H25 -6.8783 0.1040 1.5036 H 1 UNK 0.0661
62 H26 -6.3397 -1.0863 0.3434 H 1 UNK 0.0661
63 H27 -6.9814 0.4428 -0.2074 H 1 UNK 0.0661
64 H28 6.1520 2.1287 -2.3204 H 1 UNK 0.0618
65 H29 1.9824 1.6000 -2.2662 H 1 UNK 0.0618
66 H30 3.9505 2.6940 -3.1711 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 16 1
2 1 23 1
3 2 20 1
4 2 32 1
5 3 16 2
6 4 20 2
7 5 9 1
8 6 9 2
9 7 14 1
10 7 15 1
11 8 22 1
12 8 26 1
13 8 29 1
14 9 24 1
15 10 11 1
16 10 12 1
17 10 13 1
18 11 14 2
19 11 16 1
20 12 15 2
21 12 20 1
22 13 17 ar
23 13 18 ar
24 14 19 1
25 15 21 1
26 17 24 ar
27 18 25 ar
28 22 23 1
29 24 27 ar
30 25 27 ar
31 26 28 1
32 28 30 ar
33 28 31 ar
34 30 33 ar
35 31 34 ar
36 33 35 ar
37 34 35 ar
38 5 36 1
39 7 37 1
40 8 38 1
41 10 39 1
42 17 40 1
43 18 41 1
44 19 42 1
45 19 43 1
46 19 44 1
47 21 45 1
48 21 46 1
49 21 47 1
50 22 48 1
51 22 49 1
52 23 50 1
53 23 51 1
54 25 52 1
55 26 53 1
56 26 54 1
57 27 55 1
58 29 56 1
59 29 57 1
60 29 58 1
61 30 59 1
62 31 60 1
63 32 61 1
64 32 62 1
65 32 63 1
66 33 64 1
67 34 65 1
68 35 66 1
@<TRIPOS>MOLECULE
FDBD00488
58 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 4.7264 -1.7160 0.3908 S.3 1 UNK -0.0857
2 F 3.4196 4.8643 0.6196 F 1 UNK -0.1659
3 F1 2.2117 4.3454 -1.1054 F 1 UNK -0.1659
4 F2 1.4027 4.1006 0.8983 F 1 UNK -0.1659
5 O -9.0801 0.5687 1.1022 O.3 1 UNK -0.3898
6 N -2.8966 0.2513 -0.6959 N.4 1 UNK 0.2427
7 N1 -5.5847 -0.2312 0.2524 N.4 1 UNK 0.2443
8 N2 1.9053 -0.9366 -0.6574 N.pl3 1 UNK -0.2981
9 C -3.2013 -0.8789 0.1900 C.3 1 UNK 0.0094
10 C1 -4.0663 0.5904 -1.5155 C.3 1 UNK 0.0094
11 C2 -4.4151 -0.5684 1.0727 C.3 1 UNK 0.0095
12 C3 -5.2805 0.8997 -0.6330 C.3 1 UNK 0.0095
13 C4 -1.7407 -0.0472 -1.5392 C.3 1 UNK -0.0300
14 C5 -0.4869 -0.3403 -0.7095 C.3 1 UNK 0.0036
15 C6 -6.7417 0.0657 1.0947 C.3 1 UNK -0.0078
16 C7 0.7714 -0.6132 -1.5330 C.3 1 UNK 0.0221
17 C8 -7.9791 0.3012 0.2436 C.3 1 UNK 0.0841
18 C9 2.7155 0.1393 -0.2144 C.ar 1 UNK 0.0484
19 C10 2.0645 -2.2910 -0.2692 C.ar 1 UNK 0.0479
20 C11 4.0055 -0.0888 0.3043 C.ar 1 UNK 0.0341
21 C12 3.2900 -2.7600 0.2439 C.ar 1 UNK 0.0341
22 C13 2.2612 1.4761 -0.2369 C.ar 1 UNK -0.0276
23 C14 1.0033 -3.2196 -0.3428 C.ar 1 UNK -0.0393
24 C15 3.0553 2.5354 0.2110 C.ar 1 UNK 0.0566
25 C16 4.8022 0.9812 0.7491 C.ar 1 UNK -0.0457
26 C17 3.4404 -4.1026 0.6342 C.ar 1 UNK -0.0462
27 C18 4.3284 2.2880 0.7013 C.ar 1 UNK -0.0490
28 C19 1.1567 -4.5518 0.0513 C.ar 1 UNK -0.0599
29 C20 2.3775 -4.9944 0.5371 C.ar 1 UNK -0.0606
30 C21 2.5353 3.9326 0.1556 C.3 1 UNK 0.4175
31 H -9.8762 0.7207 0.5693 H 1 UNK 0.2096
32 H1 -2.6645 1.0590 -0.1179 H 1 UNK 0.2038
33 H2 -5.8155 -1.0393 -0.3257 H 1 UNK 0.2038
34 H3 -2.3543 -1.0732 0.8143 H 1 UNK 0.0868
35 H4 -3.4255 -1.7348 -0.4117 H 1 UNK 0.0868
36 H5 -4.2985 -0.2364 -2.1538 H 1 UNK 0.0868
37 H6 -3.8363 1.4584 -2.0974 H 1 UNK 0.0868
38 H7 -4.6420 -1.4259 1.6711 H 1 UNK 0.0868
39 H8 -4.1804 0.2694 1.6955 H 1 UNK 0.0868
40 H9 -5.0705 1.7640 -0.0382 H 1 UNK 0.0868
41 H10 -6.1261 1.0776 -1.2641 H 1 UNK 0.0868
42 H11 -1.5478 0.7940 -2.1717 H 1 UNK 0.0815
43 H12 -1.9678 -0.9198 -2.1153 H 1 UNK 0.0815
44 H13 -0.6816 -1.1998 -0.1027 H 1 UNK 0.0332
45 H14 -0.2892 0.5416 -0.1368 H 1 UNK 0.0332
46 H15 -6.5400 0.9438 1.6719 H 1 UNK 0.0837
47 H16 -6.9213 -0.7691 1.7396 H 1 UNK 0.0837
48 H17 0.5890 -1.4376 -2.1903 H 1 UNK 0.0470
49 H18 1.0111 0.2647 -2.0959 H 1 UNK 0.0470
50 H19 -7.8165 1.1372 -0.4042 H 1 UNK 0.0610
51 H20 -8.1827 -0.5652 -0.3504 H 1 UNK 0.0610
52 H21 1.3143 1.6769 -0.5948 H 1 UNK 0.0642
53 H22 0.0869 -2.9052 -0.6983 H 1 UNK 0.0636
54 H23 5.7489 0.7948 1.1151 H 1 UNK 0.0629
55 H24 4.3495 -4.4298 0.9967 H 1 UNK 0.0629
56 H25 4.9201 3.0677 1.0284 H 1 UNK 0.0623
57 H26 0.3615 -5.2058 -0.0193 H 1 UNK 0.0618
58 H27 2.4967 -5.9784 0.8246 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 20 1
2 1 21 1
3 2 30 1
4 3 30 1
5 4 30 1
6 5 17 1
7 6 9 1
8 6 10 1
9 6 13 1
10 7 11 1
11 7 12 1
12 7 15 1
13 8 16 1
14 8 18 1
15 8 19 1
16 9 11 1
17 10 12 1
18 13 14 1
19 14 16 1
20 15 17 1
21 18 20 ar
22 18 22 ar
23 19 21 ar
24 19 23 ar
25 20 25 ar
26 21 26 ar
27 22 24 ar
28 23 28 ar
29 24 27 ar
30 24 30 1
31 25 27 ar
32 26 29 ar
33 28 29 ar
34 5 31 1
35 6 32 1
36 7 33 1
37 9 34 1
38 9 35 1
39 10 36 1
40 10 37 1
41 11 38 1
42 11 39 1
43 12 40 1
44 12 41 1
45 13 42 1
46 13 43 1
47 14 44 1
48 14 45 1
49 15 46 1
50 15 47 1
51 16 48 1
52 16 49 1
53 17 50 1
54 17 51 1
55 22 52 1
56 23 53 1
57 25 54 1
58 26 55 1
59 27 56 1
60 28 57 1
61 29 58 1
@<TRIPOS>MOLECULE
FDBD00489
49 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.1688 1.0642 0.3614 O.3 1 UNK -0.3912
2 O1 5.5925 -0.1426 0.9668 O.2 1 UNK -0.2927
3 C -1.9987 -0.7358 0.3563 C.3 1 UNK -0.0301
4 C1 -2.7810 0.5499 0.0267 C.3 1 UNK -0.0030
5 C2 -0.6213 -0.7773 -0.3126 C.3 1 UNK -0.0337
6 C3 0.2144 0.4455 0.1817 C.3 1 UNK -0.0288
7 C4 1.6735 0.4721 -0.4175 C.3 1 UNK -0.0072
8 C5 -1.9904 1.7417 0.5808 C.3 1 UNK -0.0447
9 C6 -0.5597 1.7829 0.0141 C.3 1 UNK -0.0486
10 C7 -4.0932 0.2436 0.7739 C.3 1 UNK 0.0609
11 C8 -3.0022 -1.8482 0.0627 C.3 1 UNK -0.0470
12 C9 0.1166 -2.0834 0.0066 C.3 1 UNK -0.0459
13 C10 -4.3586 -1.2435 0.4681 C.3 1 UNK -0.0261
14 C11 2.3266 -0.9044 -0.2374 C.2 1 UNK -0.0601
15 C12 1.4991 -2.1048 -0.6325 C.3 1 UNK -0.0305
16 C13 -3.0589 0.7693 -1.4823 C.3 1 UNK -0.0569
17 C14 2.4944 1.5542 0.3431 C.3 1 UNK -0.0367
18 C15 1.6734 0.8119 -1.9252 C.3 1 UNK -0.0556
19 C16 3.9963 1.4369 0.1370 C.3 1 UNK 0.0107
20 C17 3.5760 -1.0888 0.2213 C.2 1 UNK -0.0194
21 C18 4.4700 0.0565 0.5068 C.2 1 UNK 0.1561
22 H -4.9673 1.9900 0.5691 H 1 UNK 0.2098
23 H1 -1.6781 -0.8308 1.3727 H 1 UNK 0.0310
24 H2 -0.7506 -0.7317 -1.3738 H 1 UNK 0.0307
25 H3 0.3563 0.3222 1.2351 H 1 UNK 0.0312
26 H4 -1.9399 1.6601 1.6465 H 1 UNK 0.0271
27 H5 -2.4922 2.6411 0.2907 H 1 UNK 0.0271
28 H6 -0.6156 2.0130 -1.0294 H 1 UNK 0.0268
29 H7 -0.0245 2.5267 0.5666 H 1 UNK 0.0268
30 H8 -4.0061 0.4433 1.8215 H 1 UNK 0.0599
31 H9 -2.7851 -2.7195 0.6447 H 1 UNK 0.0269
32 H10 -2.9808 -2.1625 -0.9599 H 1 UNK 0.0269
33 H11 -0.4540 -2.9073 -0.3682 H 1 UNK 0.0271
34 H12 0.2325 -2.1567 1.0678 H 1 UNK 0.0271
35 H13 -5.0610 -1.3376 -0.3336 H 1 UNK 0.0290
36 H14 -4.7721 -1.7479 1.3163 H 1 UNK 0.0290
37 H15 1.3872 -2.1115 -1.6966 H 1 UNK 0.0310
38 H16 2.0069 -2.9821 -0.2899 H 1 UNK 0.0310
39 H17 -2.1395 0.9807 -1.9872 H 1 UNK 0.0236
40 H18 -3.7309 1.5929 -1.6052 H 1 UNK 0.0236
41 H19 -3.4981 -0.1142 -1.8962 H 1 UNK 0.0236
42 H20 2.2884 1.4616 1.3890 H 1 UNK 0.0278
43 H21 2.1978 2.5049 -0.0481 H 1 UNK 0.0278
44 H22 1.1111 0.0732 -2.4573 H 1 UNK 0.0238
45 H23 2.6799 0.8239 -2.2882 H 1 UNK 0.0238
46 H24 1.2291 1.7739 -2.0740 H 1 UNK 0.0238
47 H25 4.4940 2.1571 0.7522 H 1 UNK 0.0345
48 H26 4.2205 1.6165 -0.8937 H 1 UNK 0.0345
49 H27 3.9198 -2.0491 0.3780 H 1 UNK 0.0652
@<TRIPOS>BOND
1 1 10 1
2 2 21 2
3 3 4 1
4 3 5 1
5 3 11 1
6 4 8 1
7 4 10 1
8 4 16 1
9 5 6 1
10 5 12 1
11 6 7 1
12 6 9 1
13 7 14 1
14 7 17 1
15 7 18 1
16 8 9 1
17 10 13 1
18 11 13 1
19 12 15 1
20 14 15 1
21 14 20 2
22 17 19 1
23 19 21 1
24 20 21 1
25 1 22 1
26 3 23 1
27 5 24 1
28 6 25 1
29 8 26 1
30 8 27 1
31 9 28 1
32 9 29 1
33 10 30 1
34 11 31 1
35 11 32 1
36 12 33 1
37 12 34 1
38 13 35 1
39 13 36 1
40 15 37 1
41 15 38 1
42 16 39 1
43 16 40 1
44 16 41 1
45 17 42 1
46 17 43 1
47 18 44 1
48 18 45 1
49 18 46 1
50 19 47 1
51 19 48 1
52 20 49 1
@<TRIPOS>MOLECULE
FDBD00490
30 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.8517 -4.1698 -0.4699 Cl 1 UNK -0.0835
2 F 0.6247 -0.2557 -2.3268 F 1 UNK -0.1654
3 F1 -0.8429 1.3563 -2.2087 F 1 UNK -0.1654
4 F2 1.2813 1.7932 -1.9571 F 1 UNK -0.1654
5 O -0.0148 1.9856 0.3762 O.3 1 UNK -0.4168
6 O1 -1.3185 3.6194 1.2215 O.2 1 UNK -0.2261
7 N -2.2209 1.5290 1.0158 N.am 1 UNK -0.2507
8 C 3.7503 -0.7467 1.2909 C.3 1 UNK 0.0209
9 C1 5.0242 -0.3270 0.6266 C.3 1 UNK -0.0382
10 C2 4.5279 -1.7354 0.4796 C.3 1 UNK -0.0382
11 C3 0.1841 0.6662 -0.2072 C.3 1 UNK 0.2958
12 C4 2.5029 -0.2523 0.7667 C.1 1 UNK -0.0943
13 C5 -0.9487 -0.2941 0.0771 C.ar 1 UNK 0.0397
14 C6 1.4631 0.1597 0.3297 C.1 1 UNK -0.0407
15 C7 -2.1194 0.1807 0.6656 C.ar 1 UNK 0.0448
16 C8 0.3155 0.8967 -1.7193 C.3 1 UNK 0.4460
17 C9 -0.8814 -1.6529 -0.2756 C.ar 1 UNK -0.0334
18 C10 -3.2029 -0.6706 0.9065 C.ar 1 UNK -0.0386
19 C11 -1.1974 2.4432 0.8814 C.2 1 UNK 0.4065
20 C12 -1.9574 -2.5085 -0.0320 C.ar 1 UNK 0.0415
21 C13 -3.1181 -2.0170 0.5591 C.ar 1 UNK -0.0416
22 H -3.0777 1.8469 1.3819 H 1 UNK 0.1582
23 H1 3.3757 -0.7193 2.2928 H 1 UNK 0.0433
24 H2 5.8939 -0.1248 1.2162 H 1 UNK 0.0277
25 H3 5.3033 0.4520 -0.0517 H 1 UNK 0.0277
26 H4 4.1469 -2.0731 -0.4615 H 1 UNK 0.0277
27 H5 4.9400 -2.7061 0.6608 H 1 UNK 0.0277
28 H6 -0.0265 -2.0226 -0.7199 H 1 UNK 0.0637
29 H7 -4.0634 -0.3019 1.3408 H 1 UNK 0.0637
30 H8 -3.9140 -2.6487 0.7395 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 20 1
2 2 16 1
3 3 16 1
4 4 16 1
5 5 11 1
6 5 19 1
7 6 19 2
8 7 15 1
9 7 19 am
10 8 9 1
11 8 10 1
12 8 12 1
13 9 10 1
14 11 13 1
15 11 14 1
16 11 16 1
17 12 14 3
18 13 15 ar
19 13 17 ar
20 15 18 ar
21 17 20 ar
22 18 21 ar
23 20 21 ar
24 7 22 1
25 8 23 1
26 9 24 1
27 9 25 1
28 10 26 1
29 10 27 1
30 17 28 1
31 18 29 1
32 21 30 1
@<TRIPOS>MOLECULE
FDBD00491
203 206 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 9.3725 -10.6578 -0.2945 S.3 1 UNK -0.1025
2 C 10.7324 -10.3878 0.8729 C.3 1 UNK 0.0305
3 C1 10.6315 -8.9168 1.3368 C.3 1 UNK 0.1368
4 N 9.3270 -8.3600 1.0581 N.2 1 UNK -0.2624
5 C2 8.6859 -9.1333 0.2837 C.2 1 UNK 0.1174
6 C3 7.3059 -8.7148 -0.1341 C.3 1 UNK 0.0271
7 N1 7.2683 -8.5675 -1.5963 N.4 1 UNK 0.2257
8 C4 11.6996 -8.1066 0.6564 C.2 1 UNK 0.2390
9 N2 12.9608 -8.5568 0.7997 N.am 1 UNK -0.3022
10 C5 14.0524 -7.8517 0.1528 C.3 1 UNK 0.0997
11 C6 15.3313 -8.5394 0.5269 C.2 1 UNK 0.2340
12 N3 15.3816 -9.8616 0.2786 N.am 1 UNK -0.3025
13 C7 16.5976 -10.5895 0.5858 C.3 1 UNK 0.0997
14 C8 17.5888 -10.4143 -0.5293 C.2 1 UNK 0.2340
15 N4 18.8719 -10.7040 -0.2395 N.am 1 UNK -0.3022
16 C9 19.8777 -10.5485 -1.2760 C.3 1 UNK 0.1020
17 C10 21.2138 -11.0560 -0.8133 C.2 1 UNK 0.2342
18 N5 22.0424 -11.4873 -1.7857 N.am 1 UNK -0.3025
19 C11 23.3918 -11.9169 -1.4567 C.3 1 UNK 0.0994
20 C12 24.2744 -10.7482 -1.1187 C.2 1 UNK 0.2339
21 N6 25.5964 -10.9958 -1.1622 N.am 1 UNK -0.3025
22 C13 26.5402 -9.9290 -0.8891 C.3 1 UNK 0.0996
23 C14 27.9006 -10.4554 -1.2366 C.2 1 UNK 0.2340
24 N7 28.3847 -11.4154 -0.4254 N.am 1 UNK -0.3022
25 C15 6.2731 -9.7667 0.3171 C.3 1 UNK 0.0051
26 C16 4.8635 -9.3348 -0.1321 C.3 1 UNK -0.0569
27 C17 6.3086 -9.9054 1.8519 C.3 1 UNK -0.0478
28 C18 5.4082 -11.0732 2.2965 C.3 1 UNK -0.0648
29 O 11.4047 -7.1099 0.0160 O.2 1 UNK -0.2734
30 O1 16.2448 -7.8988 1.0213 O.2 1 UNK -0.2738
31 O2 17.2154 -10.0194 -1.6229 O.2 1 UNK -0.2738
32 O3 21.4909 -11.0565 0.3756 O.2 1 UNK -0.2738
33 O4 23.7933 -9.6612 -0.8403 O.2 1 UNK -0.2738
34 O5 28.4890 -10.0141 -2.2103 O.2 1 UNK -0.2738
35 C19 13.8854 -7.9200 -1.3793 C.3 1 UNK -0.0236
36 C20 15.0721 -7.2309 -2.0810 C.3 1 UNK -0.0446
37 C21 14.9526 -7.4256 -3.6032 C.3 1 UNK -0.0626
38 C22 15.0756 -5.7263 -1.7532 C.3 1 UNK -0.0626
39 C23 16.2749 -12.0832 0.7822 C.3 1 UNK -0.0209
40 C24 15.3930 -12.2757 2.0321 C.3 1 UNK -0.0111
41 C25 13.9862 -11.8177 1.7702 C.2 1 UNK 0.0418
42 O6 13.5547 -10.8352 2.4304 O.co2 1 UNK -0.5498
43 O7 13.3085 -12.4387 0.9082 O.co2 1 UNK -0.5498
44 C26 19.9801 -9.0790 -1.7374 C.3 1 UNK -0.0171
45 C27 20.9573 -8.9539 -2.9227 C.3 1 UNK -0.0512
46 C28 20.4342 -8.1797 -0.5705 C.3 1 UNK -0.0603
47 C29 20.8958 -7.5301 -3.5071 C.3 1 UNK -0.0650
48 C30 23.4323 -13.0233 -0.3813 C.3 1 UNK -0.0258
49 C31 26.4726 -9.5105 0.5941 C.3 1 UNK -0.0212
50 C32 29.6441 -12.0619 -0.7418 C.3 1 UNK 0.1020
51 C33 29.9629 -13.0823 0.3114 C.2 1 UNK 0.2342
52 O8 29.7496 -12.8355 1.4876 O.2 1 UNK -0.2738
53 N8 30.4759 -14.2447 -0.1291 N.am 1 UNK -0.3022
54 C34 30.8342 -15.2685 0.8368 C.3 1 UNK 0.1034
55 C35 31.1141 -16.5618 0.1239 C.2 1 UNK 0.2343
56 N9 31.8598 -17.4680 0.7862 N.am 1 UNK -0.3021
57 O9 30.6697 -16.7462 -0.9983 O.2 1 UNK -0.2738
58 C36 32.1084 -18.7599 0.1723 C.3 1 UNK 0.1048
59 C37 30.8231 -19.5362 0.1779 C.2 1 UNK 0.2343
60 N10 30.1402 -19.5344 1.3394 N.am 1 UNK -0.3021
61 O10 30.4532 -20.1042 -0.8369 O.2 1 UNK -0.2738
62 C38 28.8505 -20.1947 1.4128 C.3 1 UNK 0.1045
63 C39 27.8808 -19.5110 0.4914 C.2 1 UNK 0.2344
64 N11 27.7599 -18.1737 0.6096 N.am 1 UNK -0.2981
65 O11 27.2552 -20.1789 -0.3157 O.2 1 UNK -0.2737
66 C40 24.8074 -13.7190 -0.3701 C.3 1 UNK -0.0452
67 C41 27.3427 -8.2634 0.8419 C.3 1 UNK -0.0105
68 C42 28.8114 -8.6864 1.0284 C.3 1 UNK -0.0353
69 N12 29.6863 -7.5192 0.8491 N.4 1 UNK 0.2185
70 C43 30.8108 -11.0739 -0.9509 C.3 1 UNK -0.0171
71 C44 31.9826 -11.7954 -1.6424 C.3 1 UNK -0.0603
72 C45 31.2676 -10.4612 0.3878 C.3 1 UNK -0.0512
73 C46 32.3199 -9.3652 0.1377 C.3 1 UNK -0.0650
74 C47 32.0442 -14.8210 1.6861 C.3 1 UNK -0.0007
75 C48 33.0484 -14.0256 0.8564 C.ar 1 UNK -0.0451
76 C49 33.6208 -14.5850 -0.2894 C.ar 1 UNK -0.0585
77 C50 34.5368 -13.8471 -1.0435 C.ar 1 UNK -0.0615
78 C51 34.8915 -12.5560 -0.6445 C.ar 1 UNK -0.0617
79 C52 34.3218 -11.9978 0.5034 C.ar 1 UNK -0.0615
80 C53 33.3952 -12.7301 1.2493 C.ar 1 UNK -0.0585
81 C54 33.1704 -19.5073 1.0002 C.3 1 UNK 0.0160
82 C55 33.5399 -20.8113 0.3023 C.ar 1 UNK 0.0375
83 N13 32.8307 -21.9486 0.3971 N.ar 1 UNK -0.3481
84 C56 33.4199 -22.9061 -0.3427 C.ar 1 UNK 0.0935
85 N14 34.5099 -22.3309 -0.8893 N.ar 1 UNK -0.2440
86 C57 34.6380 -21.0399 -0.5243 C.ar 1 UNK 0.0485
87 C58 26.8227 -17.4831 -0.2558 C.3 1 UNK 0.1564
88 C59 27.1046 -16.0095 -0.2763 C.2 1 UNK 0.3970
89 N15 26.8598 -15.3303 0.8613 N.am 1 UNK -0.1841
90 O12 27.5205 -15.4911 -1.2999 O.2 1 UNK -0.2177
91 C60 25.3837 -17.7207 0.2402 C.3 1 UNK 0.0554
92 C61 24.4898 -18.0225 -0.9246 C.2 1 UNK 0.2129
93 O13 23.5984 -17.2465 -1.2250 O.2 1 UNK -0.2760
94 N16 24.7231 -19.1665 -1.5921 N.am 1 UNK -0.3293
95 C62 25.6343 -13.2076 0.8263 C.3 1 UNK 0.0059
96 C63 28.3459 -20.0929 2.8648 C.3 1 UNK 0.0138
97 C64 27.0169 -13.8880 0.8602 C.3 1 UNK 0.1397
98 C65 27.0493 -20.8331 3.0211 C.2 1 UNK 0.0440
99 O14 27.0980 -22.0469 3.3554 O.co2 1 UNK -0.5497
100 O15 25.9795 -20.1973 2.8225 O.co2 1 UNK -0.5497
101 H 11.6722 -10.5591 0.3908 H 1 UNK 0.0406
102 H1 10.6669 -11.0594 1.7033 H 1 UNK 0.0406
103 H2 10.7736 -8.8859 2.3969 H 1 UNK 0.0649
104 H3 7.0630 -7.7798 0.3261 H 1 UNK 0.0926
105 H4 7.5000 -9.4592 -2.0339 H 1 UNK 0.2001
106 H5 7.9455 -7.8613 -1.8844 H 1 UNK 0.2001
107 H6 6.3333 -8.2798 -1.8851 H 1 UNK 0.2001
108 H7 13.1414 -9.3596 1.3402 H 1 UNK 0.1495
109 H8 14.0600 -6.8273 0.4616 H 1 UNK 0.0594
110 H9 14.6042 -10.3275 -0.1059 H 1 UNK 0.1495
111 H10 17.0221 -10.2057 1.4899 H 1 UNK 0.0595
112 H11 19.1238 -11.0159 0.6597 H 1 UNK 0.1495
113 H12 19.5719 -11.1375 -2.1153 H 1 UNK 0.0597
114 H13 21.7331 -11.5113 -2.7200 H 1 UNK 0.1495
115 H14 23.7916 -12.3694 -2.3400 H 1 UNK 0.0594
116 H15 25.9222 -11.8992 -1.3789 H 1 UNK 0.1495
117 H16 26.3130 -9.0580 -1.4675 H 1 UNK 0.0594
118 H17 27.8846 -11.6779 0.3810 H 1 UNK 0.1495
119 H18 6.5127 -10.7099 -0.1278 H 1 UNK 0.0357
120 H19 4.6212 -8.3917 0.3114 H 1 UNK 0.0234
121 H20 4.1496 -10.0689 0.1785 H 1 UNK 0.0234
122 H21 4.8410 -9.2440 -1.1980 H 1 UNK 0.0234
123 H22 5.9581 -8.9981 2.2978 H 1 UNK 0.0267
124 H23 7.3137 -10.0985 2.1638 H 1 UNK 0.0267
125 H24 4.4014 -10.8852 1.9869 H 1 UNK 0.0230
126 H25 5.4426 -11.1644 3.3620 H 1 UNK 0.0230
127 H26 5.7551 -11.9813 1.8494 H 1 UNK 0.0230
128 H27 12.9772 -7.4272 -1.6572 H 1 UNK 0.0290
129 H28 13.8537 -8.9466 -1.6793 H 1 UNK 0.0290
130 H29 15.9856 -7.6670 -1.7343 H 1 UNK 0.0296
131 H30 14.0386 -6.9890 -3.9480 H 1 UNK 0.0232
132 H31 14.9564 -8.4712 -3.8304 H 1 UNK 0.0232
133 H32 15.7798 -6.9520 -4.0894 H 1 UNK 0.0232
134 H33 14.1641 -5.2841 -2.0976 H 1 UNK 0.0232
135 H34 15.9055 -5.2573 -2.2393 H 1 UNK 0.0232
136 H35 15.1597 -5.5920 -0.6950 H 1 UNK 0.0232
137 H36 17.1870 -12.6289 0.9053 H 1 UNK 0.0291
138 H37 15.7479 -12.4431 -0.0766 H 1 UNK 0.0291
139 H38 15.8020 -11.7067 2.8407 H 1 UNK 0.0325
140 H39 15.3735 -13.3163 2.2803 H 1 UNK 0.0325
141 H40 19.0121 -8.7563 -2.0594 H 1 UNK 0.0321
142 H41 20.6879 -9.6599 -3.6802 H 1 UNK 0.0266
143 H42 21.9518 -9.1509 -2.5807 H 1 UNK 0.0266
144 H43 21.4022 -8.4902 -0.2367 H 1 UNK 0.0233
145 H44 19.7356 -8.2618 0.2358 H 1 UNK 0.0233
146 H45 20.4799 -7.1629 -0.9007 H 1 UNK 0.0233
147 H46 19.9028 -7.3282 -3.8507 H 1 UNK 0.0230
148 H47 21.5796 -7.4509 -4.3262 H 1 UNK 0.0230
149 H48 21.1623 -6.8221 -2.7503 H 1 UNK 0.0230
150 H49 22.6736 -13.7475 -0.5931 H 1 UNK 0.0288
151 H50 23.2628 -12.5790 0.5772 H 1 UNK 0.0288
152 H51 26.8280 -10.3149 1.2037 H 1 UNK 0.0290
153 H52 25.4578 -9.2801 0.8432 H 1 UNK 0.0290
154 H53 29.5234 -12.5506 -1.6860 H 1 UNK 0.0597
155 H54 30.6067 -14.3995 -1.0925 H 1 UNK 0.1495
156 H55 30.0134 -15.4208 1.5061 H 1 UNK 0.0598
157 H56 32.2306 -17.2570 1.6735 H 1 UNK 0.1495
158 H57 32.4599 -18.6429 -0.8315 H 1 UNK 0.0598
159 H58 30.5140 -19.0879 2.1332 H 1 UNK 0.1495
160 H59 28.9388 -21.2201 1.1202 H 1 UNK 0.0598
161 H60 28.2960 -17.6765 1.2689 H 1 UNK 0.1497
162 H61 25.3250 -13.5000 -1.2806 H 1 UNK 0.0268
163 H62 24.6706 -14.7766 -0.2821 H 1 UNK 0.0268
164 H63 27.0022 -7.7611 1.7232 H 1 UNK 0.0317
165 H64 27.2667 -7.6048 0.0020 H 1 UNK 0.0317
166 H65 29.0616 -9.4337 0.3046 H 1 UNK 0.0813
167 H66 28.9450 -9.0832 2.0131 H 1 UNK 0.0813
168 H67 29.5596 -7.1403 -0.0894 H 1 UNK 0.1994
169 H68 30.6587 -7.8008 0.9736 H 1 UNK 0.1994
170 H69 29.4478 -6.8064 1.5386 H 1 UNK 0.1994
171 H70 30.4720 -10.2737 -1.5752 H 1 UNK 0.0321
172 H71 32.3246 -12.5967 -1.0212 H 1 UNK 0.0233
173 H72 32.7823 -11.1031 -1.8040 H 1 UNK 0.0233
174 H73 31.6551 -12.1877 -2.5825 H 1 UNK 0.0233
175 H74 31.6941 -11.2278 1.0004 H 1 UNK 0.0266
176 H75 30.4223 -10.0285 0.8809 H 1 UNK 0.0266
177 H76 33.1685 -9.7914 -0.3555 H 1 UNK 0.0230
178 H77 32.6252 -8.9439 1.0727 H 1 UNK 0.0230
179 H78 31.8973 -8.5988 -0.4779 H 1 UNK 0.0230
180 H79 32.5302 -15.6880 2.0823 H 1 UNK 0.0336
181 H80 31.6863 -14.1909 2.4733 H 1 UNK 0.0336
182 H81 33.3670 -15.5427 -0.5783 H 1 UNK 0.0620
183 H82 34.9515 -14.2559 -1.8955 H 1 UNK 0.0618
184 H83 35.5742 -12.0144 -1.1973 H 1 UNK 0.0618
185 H84 34.5856 -11.0451 0.7997 H 1 UNK 0.0618
186 H85 32.9665 -12.3142 2.0909 H 1 UNK 0.0620
187 H86 32.7775 -19.7226 1.9719 H 1 UNK 0.0351
188 H87 34.0430 -18.8952 1.0937 H 1 UNK 0.0351
189 H88 32.0080 -22.0636 0.9255 H 1 UNK 0.1665
190 H89 33.1026 -23.8803 -0.4662 H 1 UNK 0.1027
191 H90 35.3787 -20.3741 -0.7947 H 1 UNK 0.0848
192 H91 26.9325 -17.8688 -1.2478 H 1 UNK 0.0651
193 H92 26.5796 -15.8037 1.6778 H 1 UNK 0.4397
194 H93 25.0310 -16.8434 0.7410 H 1 UNK 0.0383
195 H94 25.3750 -18.5495 0.9169 H 1 UNK 0.0383
196 H95 25.4560 -19.7603 -1.3101 H 1 UNK 0.1449
197 H96 24.1610 -19.4102 -2.3628 H 1 UNK 0.1449
198 H97 25.1121 -13.4268 1.7341 H 1 UNK 0.0326
199 H98 25.7719 -12.1514 0.7244 H 1 UNK 0.0326
200 H99 28.1965 -19.0633 3.1148 H 1 UNK 0.0348
201 H100 29.0745 -20.5275 3.5168 H 1 UNK 0.0348
202 H101 27.5782 -13.5933 -0.0018 H 1 UNK 0.1019
203 H102 27.5335 -13.5901 1.7486 H 1 UNK 0.1019
@<TRIPOS>BOND
1 1 2 1
2 1 5 1
3 2 3 1
4 3 4 1
5 3 8 1
6 4 5 2
7 5 6 1
8 6 7 1
9 6 25 1
10 8 9 am
11 8 29 2
12 9 10 1
13 10 11 1
14 10 35 1
15 11 12 am
16 11 30 2
17 12 13 1
18 13 14 1
19 13 39 1
20 14 15 am
21 14 31 2
22 15 16 1
23 16 17 1
24 16 44 1
25 17 18 am
26 17 32 2
27 18 19 1
28 19 20 1
29 19 48 1
30 20 21 am
31 20 33 2
32 21 22 1
33 22 23 1
34 22 49 1
35 23 24 am
36 23 34 2
37 25 26 1
38 25 27 1
39 27 28 1
40 35 36 1
41 36 37 1
42 36 38 1
43 39 40 1
44 40 41 1
45 41 42 ar
46 41 43 ar
47 44 45 1
48 44 46 1
49 45 47 1
50 48 66 1
51 49 67 1
52 24 50 1
53 50 51 1
54 50 70 1
55 51 52 2
56 51 53 am
57 53 54 1
58 54 55 1
59 54 74 1
60 55 56 am
61 55 57 2
62 56 58 1
63 58 59 1
64 58 81 1
65 59 60 am
66 59 61 2
67 60 62 1
68 62 63 1
69 62 96 1
70 63 64 am
71 63 65 2
72 64 87 1
73 66 95 1
74 67 68 1
75 68 69 1
76 70 71 1
77 70 72 1
78 72 73 1
79 74 75 1
80 75 76 ar
81 75 80 ar
82 76 77 ar
83 77 78 ar
84 78 79 ar
85 79 80 ar
86 81 82 1
87 82 83 ar
88 82 86 ar
89 83 84 ar
90 84 85 ar
91 85 86 ar
92 87 88 1
93 87 91 1
94 88 89 am
95 88 90 2
96 89 97 1
97 91 92 1
98 92 93 2
99 92 94 am
100 95 97 1
101 96 98 1
102 98 99 ar
103 98 100 ar
104 2 101 1
105 2 102 1
106 3 103 1
107 6 104 1
108 7 105 1
109 7 106 1
110 7 107 1
111 9 108 1
112 10 109 1
113 12 110 1
114 13 111 1
115 15 112 1
116 16 113 1
117 18 114 1
118 19 115 1
119 21 116 1
120 22 117 1
121 24 118 1
122 25 119 1
123 26 120 1
124 26 121 1
125 26 122 1
126 27 123 1
127 27 124 1
128 28 125 1
129 28 126 1
130 28 127 1
131 35 128 1
132 35 129 1
133 36 130 1
134 37 131 1
135 37 132 1
136 37 133 1
137 38 134 1
138 38 135 1
139 38 136 1
140 39 137 1
141 39 138 1
142 40 139 1
143 40 140 1
144 44 141 1
145 45 142 1
146 45 143 1
147 46 144 1
148 46 145 1
149 46 146 1
150 47 147 1
151 47 148 1
152 47 149 1
153 48 150 1
154 48 151 1
155 49 152 1
156 49 153 1
157 50 154 1
158 53 155 1
159 54 156 1
160 56 157 1
161 58 158 1
162 60 159 1
163 62 160 1
164 64 161 1
165 66 162 1
166 66 163 1
167 67 164 1
168 67 165 1
169 68 166 1
170 68 167 1
171 69 168 1
172 69 169 1
173 69 170 1
174 70 171 1
175 71 172 1
176 71 173 1
177 71 174 1
178 72 175 1
179 72 176 1
180 73 177 1
181 73 178 1
182 73 179 1
183 74 180 1
184 74 181 1
185 76 182 1
186 77 183 1
187 78 184 1
188 79 185 1
189 80 186 1
190 81 187 1
191 81 188 1
192 83 189 1
193 84 190 1
194 86 191 1
195 87 192 1
196 89 193 1
197 91 194 1
198 91 195 1
199 94 196 1
200 94 197 1
201 95 198 1
202 95 199 1
203 96 200 1
204 96 201 1
205 97 202 1
206 97 203 1
@<TRIPOS>MOLECULE
FDBD00492
13 13 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.2827 -1.2029 -0.0007 O.co2 1 UNK -0.5446
2 O1 -2.4704 1.0624 0.0002 O.co2 1 UNK -0.5446
3 N 1.7570 -1.2165 0.0002 N.ar 1 UNK -0.2626
4 C -0.3036 0.0481 0.0002 C.ar 1 UNK 0.0154
5 C1 0.4175 1.2369 -0.0001 C.ar 1 UNK -0.0500
6 C2 0.4071 -1.1414 0.0003 C.ar 1 UNK 0.0364
7 C3 1.8075 1.2006 -0.0003 C.ar 1 UNK -0.0430
8 C4 2.4237 -0.0404 -0.0001 C.ar 1 UNK 0.0276
9 C5 -1.7560 0.0531 0.0003 C.2 1 UNK 0.0731
10 H -0.0770 2.1427 -0.0002 H 1 UNK 0.0625
11 H1 -0.1269 -2.0245 0.0005 H 1 UNK 0.0836
12 H2 2.3627 2.0705 -0.0006 H 1 UNK 0.0633
13 H3 3.4553 -0.0687 -0.0002 H 1 UNK 0.0829
@<TRIPOS>BOND
1 1 9 ar
2 2 9 ar
3 3 6 ar
4 3 8 ar
5 4 5 ar
6 4 6 ar
7 4 9 1
8 5 7 ar
9 7 8 ar
10 5 10 1
11 6 11 1
12 7 12 1
13 8 13 1
@<TRIPOS>MOLECULE
FDBD00493
32 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 3.2241 -3.3972 -1.5102 Cl 1 UNK -0.0835
2 O -3.4825 -0.1297 1.5907 O.2 1 UNK -0.2727
3 O1 -4.4480 0.5696 -1.0428 O.co2 1 UNK -0.5471
4 O2 -3.1283 2.4269 -0.9695 O.co2 1 UNK -0.5471
5 N -1.6910 -1.4967 1.2156 N.am 1 UNK -0.2828
6 N1 -1.0279 1.0790 -0.2116 N.2 1 UNK -0.2641
7 C 0.3401 -0.9738 -0.1264 C.ar 1 UNK 0.0231
8 C1 0.1208 0.5039 -0.1024 C.2 1 UNK 0.0758
9 C2 -0.4863 -1.8622 0.5803 C.ar 1 UNK 0.0428
10 C3 -2.2097 0.2661 -0.4092 C.3 1 UNK 0.1662
11 C4 1.2972 1.3993 0.0938 C.ar 1 UNK 0.0006
12 C5 -2.5121 -0.4350 0.8955 C.2 1 UNK 0.2474
13 C6 1.4776 -1.4633 -0.7892 C.ar 1 UNK -0.0324
14 C7 -0.1002 -3.2059 0.6996 C.ar 1 UNK -0.0385
15 C8 1.8217 -2.8117 -0.7024 C.ar 1 UNK 0.0417
16 C9 1.0431 -3.6791 0.0561 C.ar 1 UNK -0.0416
17 C10 2.3819 0.9535 0.8381 C.ar 1 UNK -0.0526
18 C11 1.2941 2.6688 -0.4698 C.ar 1 UNK -0.0526
19 C12 -3.2786 1.2219 -0.8322 C.2 1 UNK 0.0751
20 C13 3.4821 1.7913 1.0220 C.ar 1 UNK -0.0611
21 C14 2.3941 3.5065 -0.2861 C.ar 1 UNK -0.0611
22 C15 3.4880 3.0677 0.4597 C.ar 1 UNK -0.0617
23 H -1.9775 -2.0607 1.9700 H 1 UNK 0.1549
24 H1 -2.1073 -0.4975 -1.1517 H 1 UNK 0.0704
25 H2 2.0631 -0.8201 -1.3446 H 1 UNK 0.0639
26 H3 -0.6686 -3.8513 1.2700 H 1 UNK 0.0637
27 H4 1.3110 -4.6719 0.1427 H 1 UNK 0.0633
28 H5 2.3740 0.0084 1.2525 H 1 UNK 0.0624
29 H6 0.4830 2.9902 -1.0210 H 1 UNK 0.0624
30 H7 4.2914 1.4667 1.5740 H 1 UNK 0.0618
31 H8 2.3986 4.4510 -0.7020 H 1 UNK 0.0618
32 H9 4.3019 3.6875 0.5955 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 15 1
2 2 12 2
3 3 19 ar
4 4 19 ar
5 5 9 1
6 5 12 am
7 6 8 2
8 6 10 1
9 7 8 1
10 7 9 ar
11 7 13 ar
12 8 11 1
13 9 14 ar
14 10 12 1
15 10 19 1
16 11 17 ar
17 11 18 ar
18 13 15 ar
19 14 16 ar
20 15 16 ar
21 17 20 ar
22 18 21 ar
23 20 22 ar
24 21 22 ar
25 5 23 1
26 10 24 1
27 13 25 1
28 14 26 1
29 16 27 1
30 17 28 1
31 18 29 1
32 20 30 1
33 21 31 1
34 22 32 1
@<TRIPOS>MOLECULE
FDBD00494
22 22 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -0.0312 -2.2991 -0.3989 Cl 1 UNK -0.0828
2 Cl1 -1.8837 2.8160 0.0701 Cl 1 UNK -0.0828
3 N 1.3412 0.0616 0.0217 N.2 1 UNK -0.0784
4 N1 2.5037 0.7663 -0.2755 N.pl3 1 UNK 0.0441
5 N2 4.8818 0.5427 -0.0715 N.pl3 1 UNK -0.2874
6 N3 3.5004 -1.1154 0.6806 N.pl3 1 UNK -0.2874
7 C -1.0694 0.2164 -0.1482 C.ar 1 UNK 0.0327
8 C1 -1.3065 -1.1581 -0.1583 C.ar 1 UNK 0.0510
9 C2 -2.1262 1.1051 0.0492 C.ar 1 UNK 0.0510
10 C3 -2.6006 -1.6439 0.0290 C.ar 1 UNK -0.0427
11 C4 -3.4202 0.6193 0.2365 C.ar 1 UNK -0.0427
12 C5 -3.6575 -0.7553 0.2265 C.ar 1 UNK -0.0590
13 C6 0.2869 0.7256 -0.3444 C.2 1 UNK 0.0762
14 C7 3.5812 0.1191 0.0832 C.cat 1 UNK 0.4041
15 H 5.0692 1.4147 -0.4883 H 1 UNK 0.2547
16 H1 5.6246 -0.0263 0.2347 H 1 UNK 0.2547
17 H2 2.6209 -1.5258 0.8455 H 1 UNK 0.2547
18 H3 4.3220 -1.5896 0.9438 H 1 UNK 0.2547
19 H4 -2.7761 -2.6608 0.0214 H 1 UNK 0.0632
20 H5 -4.2021 1.2768 0.3825 H 1 UNK 0.0632
21 H6 -4.6149 -1.1147 0.3652 H 1 UNK 0.0618
22 H7 0.4112 1.6477 -0.7908 H 1 UNK 0.0868
@<TRIPOS>BOND
1 1 8 1
2 2 9 1
3 3 4 1
4 3 13 2
5 4 14 2
6 5 14 1
7 6 14 1
8 7 8 ar
9 7 9 ar
10 7 13 1
11 8 10 ar
12 9 11 ar
13 10 12 ar
14 11 12 ar
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
19 10 19 1
20 11 20 1
21 12 21 1
22 13 22 1
@<TRIPOS>MOLECULE
FDBD00495
28 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P 1.0104 -1.5705 0.2987 P.3 1 UNK 0.3710
2 P1 0.9551 1.5850 0.3049 P.3 1 UNK 0.3710
3 O 1.2794 0.0281 -1.6634 O.3 1 UNK -0.3671
4 O1 2.5896 -1.3640 0.5695 O.3 1 UNK -0.3217
5 O2 0.9651 -2.6403 -0.9106 O.3 1 UNK -0.3217
6 O3 2.5402 1.4347 0.5772 O.3 1 UNK -0.3217
7 O4 0.8725 2.6553 -0.9024 O.3 1 UNK -0.3217
8 O5 0.2046 -1.9604 1.5032 O.2 1 UNK -0.2551
9 O6 0.1339 1.9439 1.5088 O.2 1 UNK -0.2551
10 N -4.4802 -0.0435 0.5546 N.4 1 UNK 0.2185
11 C 0.4630 -0.0014 -0.4812 C.3 1 UNK 0.2672
12 C1 -0.9982 -0.0215 -0.9779 C.3 1 UNK 0.0039
13 C2 -2.0664 -0.0543 0.1135 C.3 1 UNK -0.0089
14 C3 -3.4691 0.0089 -0.4949 C.3 1 UNK -0.0353
15 H 2.2155 0.0418 -1.4096 H 1 UNK 0.2117
16 H1 2.9533 -2.1614 0.9852 H 1 UNK 0.2198
17 H2 1.2433 -3.5101 -0.5834 H 1 UNK 0.2198
18 H3 2.8745 2.2434 0.9957 H 1 UNK 0.2198
19 H4 1.1196 3.5337 -0.5733 H 1 UNK 0.2198
20 H5 -5.4087 -0.0005 0.1346 H 1 UNK 0.1994
21 H6 -4.3558 0.7476 1.1863 H 1 UNK 0.1994
22 H7 -4.3833 -0.9142 1.0769 H 1 UNK 0.1994
23 H8 -1.1259 -0.8900 -1.5896 H 1 UNK 0.0307
24 H9 -1.1422 0.9010 -1.5005 H 1 UNK 0.0307
25 H10 -1.9285 0.7838 0.7643 H 1 UNK 0.0318
26 H11 -1.9707 -0.9699 0.6588 H 1 UNK 0.0318
27 H12 -3.5755 0.9223 -1.0419 H 1 UNK 0.0813
28 H13 -3.6026 -0.8280 -1.1481 H 1 UNK 0.0813
@<TRIPOS>BOND
1 1 4 1
2 1 5 1
3 1 8 2
4 1 11 1
5 2 6 1
6 2 7 1
7 2 9 2
8 2 11 1
9 3 11 1
10 10 14 1
11 11 12 1
12 12 13 1
13 13 14 1
14 3 15 1
15 4 16 1
16 5 17 1
17 6 18 1
18 7 19 1
19 10 20 1
20 10 21 1
21 10 22 1
22 12 23 1
23 12 24 1
24 13 25 1
25 13 26 1
26 14 27 1
27 14 28 1
@<TRIPOS>MOLECULE
FDBD00496
32 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 1.7310 3.3761 0.3727 Cl 1 UNK -0.0408
2 F -1.3993 -0.5472 1.8143 F 1 UNK -0.2328
3 O -1.7054 0.0696 -1.1029 O.3 1 UNK -0.3091
4 O1 -4.3423 -1.2614 -0.0173 O.3 1 UNK -0.3859
5 O2 -2.0584 2.8248 -0.8623 O.3 1 UNK -0.3924
6 N 0.0825 -1.3110 -0.3602 N.ar 1 UNK -0.1330
7 N1 2.0911 -2.2896 -0.3110 N.ar 1 UNK -0.2989
8 N2 0.7452 1.0011 -0.0126 N.ar 1 UNK -0.1537
9 N3 3.1656 1.2096 0.2204 N.ar 1 UNK -0.2004
10 N4 4.6346 -0.6757 0.1076 N.pl3 1 UNK -0.3412
11 C -1.3652 -1.1734 -0.4649 C.3 1 UNK 0.3032
12 C1 -3.3547 -0.4102 0.5562 C.3 1 UNK 0.1235
13 C2 -2.1086 -1.2065 0.8606 C.3 1 UNK 0.2175
14 C3 -2.8801 0.6164 -0.4694 C.3 1 UNK 0.1172
15 C4 -2.4930 1.9471 0.1614 C.3 1 UNK 0.0732
16 C5 0.9936 -0.3093 -0.1563 C.ar 1 UNK 0.3382
17 C6 0.7954 -2.4816 -0.4454 C.ar 1 UNK 0.2499
18 C7 2.2292 -0.9363 -0.1296 C.ar 1 UNK 0.1770
19 C8 3.3421 -0.1250 0.0672 C.ar 1 UNK 0.1514
20 C9 1.8968 1.6827 0.1717 C.ar 1 UNK 0.2299
21 H -4.6351 -1.9081 0.6437 H 1 UNK 0.2100
22 H1 -1.8086 3.6773 -0.4728 H 1 UNK 0.2095
23 H2 2.8042 -2.9679 -0.3353 H 1 UNK 0.1712
24 H3 5.4145 -0.0914 0.2475 H 1 UNK 0.1438
25 H4 4.7601 -1.6458 -0.0040 H 1 UNK 0.1438
26 H5 -1.6699 -2.0262 -1.0349 H 1 UNK 0.1448
27 H6 -3.7941 0.0389 1.4223 H 1 UNK 0.0652
28 H7 -2.2867 -2.1993 1.2176 H 1 UNK 0.0775
29 H8 -3.6813 0.8042 -1.1532 H 1 UNK 0.0648
30 H9 -3.3398 2.3685 0.6617 H 1 UNK 0.0584
31 H10 -1.7076 1.7989 0.8728 H 1 UNK 0.0584
32 H11 0.3645 -3.4069 -0.5975 H 1 UNK 0.1600
@<TRIPOS>BOND
1 1 20 1
2 2 13 1
3 3 11 1
4 3 14 1
5 4 12 1
6 5 15 1
7 6 11 1
8 6 16 ar
9 6 17 ar
10 7 17 ar
11 7 18 ar
12 8 16 ar
13 8 20 ar
14 9 19 ar
15 9 20 ar
16 10 19 1
17 11 13 1
18 12 13 1
19 12 14 1
20 14 15 1
21 16 18 ar
22 18 19 ar
23 4 21 1
24 5 22 1
25 7 23 1
26 10 24 1
27 10 25 1
28 11 26 1
29 12 27 1
30 13 28 1
31 14 29 1
32 15 30 1
33 15 31 1
34 17 32 1
@<TRIPOS>MOLECULE
FDBD00497
69 68 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O -1.7221 -0.9050 -2.6150 O.3 1 UNK -0.3950
2 C 9.3386 1.3550 1.5826 C.3 1 UNK -0.0531
3 C1 10.3892 1.1589 0.4745 C.3 1 UNK -0.0531
4 C2 7.9986 1.7742 0.9497 C.3 1 UNK -0.0531
5 C3 11.7340 0.7636 1.1109 C.3 1 UNK -0.0531
6 C4 6.9344 1.9538 2.0498 C.3 1 UNK -0.0531
7 C5 12.7923 0.5933 0.0060 C.3 1 UNK -0.0531
8 C6 6.5865 0.5934 2.6865 C.3 1 UNK -0.0531
9 C7 14.1462 0.2379 0.6468 C.3 1 UNK -0.0531
10 C8 5.8840 -0.3152 1.6590 C.3 1 UNK -0.0531
11 C9 15.2119 0.0982 -0.4554 C.3 1 UNK -0.0531
12 C10 4.4918 0.2524 1.3250 C.3 1 UNK -0.0531
13 C11 16.5732 -0.2236 0.1876 C.3 1 UNK -0.0531
14 C12 3.8061 -0.6518 0.2848 C.3 1 UNK -0.0531
15 C13 17.6432 -0.3406 -0.9130 C.3 1 UNK -0.0531
16 C14 2.4054 -0.0961 -0.0299 C.3 1 UNK -0.0530
17 C15 19.0088 -0.6403 -0.2683 C.3 1 UNK -0.0531
18 C16 1.7101 -1.0116 -1.0540 C.3 1 UNK -0.0510
19 C17 20.0803 -0.7486 -1.3684 C.3 1 UNK -0.0533
20 C18 0.2992 -0.4702 -1.3479 C.3 1 UNK -0.0297
21 C19 21.4476 -1.0408 -0.7235 C.3 1 UNK -0.0559
22 C20 -0.4015 -1.3916 -2.3632 C.3 1 UNK 0.0442
23 C21 22.5209 -1.1482 -1.8225 C.3 1 UNK -0.0653
24 H -2.1640 -1.4852 -3.2546 H 1 UNK 0.2094
25 H1 9.6689 2.1175 2.2566 H 1 UNK 0.0265
26 H2 9.2091 0.4378 2.1183 H 1 UNK 0.0265
27 H3 10.5070 2.0715 -0.0716 H 1 UNK 0.0265
28 H4 10.0672 0.3856 -0.1912 H 1 UNK 0.0265
29 H5 7.6772 1.0175 0.2649 H 1 UNK 0.0265
30 H6 8.1283 2.7002 0.4295 H 1 UNK 0.0265
31 H7 11.6204 -0.1586 1.6416 H 1 UNK 0.0265
32 H8 12.0466 1.5290 1.7902 H 1 UNK 0.0265
33 H9 6.0512 2.3785 1.6203 H 1 UNK 0.0265
34 H10 7.3230 2.6026 2.8067 H 1 UNK 0.0265
35 H11 12.8858 1.5070 -0.5429 H 1 UNK 0.0265
36 H12 12.4937 -0.1910 -0.6578 H 1 UNK 0.0265
37 H13 5.9359 0.7507 3.5213 H 1 UNK 0.0265
38 H14 7.4899 0.1195 3.0093 H 1 UNK 0.0265
39 H15 14.0582 -0.6869 1.1777 H 1 UNK 0.0265
40 H16 14.4343 1.0122 1.3268 H 1 UNK 0.0265
41 H17 5.7778 -1.2981 2.0683 H 1 UNK 0.0265
42 H18 6.4714 -0.3576 0.7657 H 1 UNK 0.0265
43 H19 15.2830 1.0155 -1.0016 H 1 UNK 0.0265
44 H20 14.9356 -0.6921 -1.1217 H 1 UNK 0.0265
45 H21 4.5953 1.2400 0.9264 H 1 UNK 0.0265
46 H22 3.8978 0.2876 2.2143 H 1 UNK 0.0265
47 H23 16.5065 -1.1490 0.7206 H 1 UNK 0.0265
48 H24 16.8421 0.5589 0.8660 H 1 UNK 0.0265
49 H25 3.7172 -1.6434 0.6768 H 1 UNK 0.0265
50 H26 4.3914 -0.6749 -0.6106 H 1 UNK 0.0265
51 H27 17.6990 0.5797 -1.4560 H 1 UNK 0.0265
52 H28 17.3822 -1.1334 -1.5826 H 1 UNK 0.0265
53 H29 2.4954 0.8898 -0.4358 H 1 UNK 0.0265
54 H30 1.8253 -0.0595 0.8685 H 1 UNK 0.0265
55 H31 18.9548 -1.5637 0.2697 H 1 UNK 0.0265
56 H32 19.2670 0.1494 0.4059 H 1 UNK 0.0265
57 H33 1.6367 -2.0020 -0.6557 H 1 UNK 0.0266
58 H34 2.2804 -1.0337 -1.9591 H 1 UNK 0.0266
59 H35 20.1306 0.1730 -1.9097 H 1 UNK 0.0265
60 H36 19.8247 -1.5419 -2.0394 H 1 UNK 0.0265
61 H37 0.3732 0.5171 -1.7537 H 1 UNK 0.0287
62 H38 -0.2682 -0.4409 -0.4412 H 1 UNK 0.0287
63 H39 21.3972 -1.9628 -0.1828 H 1 UNK 0.0263
64 H40 21.7024 -0.2473 -0.0524 H 1 UNK 0.0263
65 H41 0.1546 -1.4036 -3.2772 H 1 UNK 0.0557
66 H42 -0.4562 -2.3838 -1.9664 H 1 UNK 0.0557
67 H43 22.2661 -1.9417 -2.4936 H 1 UNK 0.0230
68 H44 23.4711 -1.3513 -1.3744 H 1 UNK 0.0230
69 H45 22.5713 -0.2262 -2.3632 H 1 UNK 0.0230
@<TRIPOS>BOND
1 22 1 1
2 2 3 1
3 4 2 1
4 3 5 1
5 6 4 1
6 5 7 1
7 8 6 1
8 7 9 1
9 10 8 1
10 9 11 1
11 12 10 1
12 11 13 1
13 14 12 1
14 13 15 1
15 16 14 1
16 15 17 1
17 18 16 1
18 17 19 1
19 20 18 1
20 19 21 1
21 20 22 1
22 21 23 1
23 1 24 1
24 2 25 1
25 2 26 1
26 3 27 1
27 3 28 1
28 4 29 1
29 4 30 1
30 5 31 1
31 5 32 1
32 6 33 1
33 6 34 1
34 7 35 1
35 7 36 1
36 8 37 1
37 8 38 1
38 9 39 1
39 9 40 1
40 10 41 1
41 10 42 1
42 11 43 1
43 11 44 1
44 12 45 1
45 12 46 1
46 13 47 1
47 13 48 1
48 14 49 1
49 14 50 1
50 15 51 1
51 15 52 1
52 16 53 1
53 16 54 1
54 17 55 1
55 17 56 1
56 18 57 1
57 18 58 1
58 19 59 1
59 19 60 1
60 20 61 1
61 20 62 1
62 21 63 1
63 21 64 1
64 22 65 1
65 22 66 1
66 23 67 1
67 23 68 1
68 23 69 1
@<TRIPOS>MOLECULE
FDBD00498
32 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 2.5808 1.0221 -0.4692 N.4 1 UNK -0.2469
2 N1 3.3726 0.1767 1.4257 N.4 1 UNK -0.2497
3 C 0.7254 -0.5220 -1.0827 C.3 1 UNK 0.0468
4 C1 -0.6070 -0.5034 -0.4073 C.3 1 UNK -0.0335
5 C2 -1.3933 0.6486 -0.3985 C.3 1 UNK -0.0437
6 C3 1.8712 -0.0633 -0.1668 C.3 1 UNK 0.1485
7 C4 1.1107 -1.8508 -1.7797 C.3 1 UNK -0.0508
8 C5 -2.6342 0.6411 0.2383 C.3 1 UNK -0.0473
9 C6 -1.0618 -1.6631 0.2203 C.3 1 UNK -0.0576
10 C7 -0.9054 1.8923 -1.0710 C.3 1 UNK -0.0392
11 C8 -3.0890 -0.5186 0.8659 C.3 1 UNK -0.0586
12 C9 -2.3029 -1.6708 0.8569 C.3 1 UNK -0.0612
13 C10 2.3293 -0.5881 0.9675 C.3 1 UNK 0.1318
14 C11 -3.4951 1.8616 0.2631 C.3 1 UNK -0.0395
15 C12 3.4986 1.1377 0.5375 C.3 1 UNK 0.2425
16 H 2.4688 1.6131 -1.2486 H 1 UNK 0.3104
17 H1 3.9083 0.0366 2.2397 H 1 UNK 0.3101
18 H2 0.5913 0.1943 -1.8662 H 1 UNK 0.0432
19 H3 1.2589 -2.6109 -1.0414 H 1 UNK 0.0240
20 H4 2.0143 -1.7129 -2.3359 H 1 UNK 0.0240
21 H5 0.3250 -2.1464 -2.4432 H 1 UNK 0.0240
22 H6 -0.4800 -2.5155 0.2136 H 1 UNK 0.0621
23 H7 0.0573 1.7109 -1.5013 H 1 UNK 0.0278
24 H8 -0.8317 2.6812 -0.3519 H 1 UNK 0.0278
25 H9 -1.5928 2.1746 -1.8409 H 1 UNK 0.0278
26 H10 -4.0072 -0.5241 1.3370 H 1 UNK 0.0620
27 H11 -2.6395 -2.5288 1.3212 H 1 UNK 0.0618
28 H12 1.9593 -1.4342 1.4283 H 1 UNK 0.1121
29 H13 -3.0033 2.6556 -0.2589 H 1 UNK 0.0278
30 H14 -3.6686 2.1552 1.2773 H 1 UNK 0.0278
31 H15 -4.4301 1.6482 -0.2113 H 1 UNK 0.0278
32 H16 4.2047 1.8883 0.5934 H 1 UNK 0.1581
@<TRIPOS>BOND
1 1 6 1
2 1 15 1
3 2 13 1
4 2 15 1
5 3 4 1
6 3 6 1
7 3 7 1
8 4 5 1
9 4 9 1
10 5 8 1
11 5 10 1
12 6 13 1
13 8 11 1
14 8 14 1
15 9 12 1
16 11 12 1
17 1 16 1
18 2 17 1
19 3 18 1
20 7 19 1
21 7 20 1
22 7 21 1
23 9 22 1
24 10 23 1
25 10 24 1
26 10 25 1
27 11 26 1
28 12 27 1
29 13 28 1
30 14 29 1
31 14 30 1
32 14 31 1
33 15 32 1
@<TRIPOS>MOLECULE
FDBD00499
24 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.1675 -1.2750 -0.2485 S.O2 1 UNK 0.0744
2 O 1.1709 -2.5850 0.3893 O.2 1 UNK -0.1499
3 O1 1.5888 -1.1505 -1.6372 O.2 1 UNK -0.1499
4 O2 2.4302 1.5112 -0.8735 O.2 1 UNK -0.2745
5 N 2.0936 -0.1934 0.7062 N.am 1 UNK -0.1857
6 N1 -4.2760 1.0753 0.2018 N.pl3 1 UNK -0.3580
7 C -0.4309 -0.5850 -0.1165 C.ar 1 UNK 0.1087
8 C1 -1.2820 -0.9888 0.9123 C.ar 1 UNK -0.0333
9 C2 -0.8569 0.3700 -1.0398 C.ar 1 UNK -0.0333
10 C3 -2.9850 0.5171 0.0947 C.ar 1 UNK 0.0247
11 C4 -2.5591 -0.4378 1.0178 C.ar 1 UNK -0.0392
12 C5 -2.1340 0.9211 -0.9341 C.ar 1 UNK -0.0392
13 C6 2.6228 1.0545 0.2477 C.2 1 UNK 0.2289
14 C7 3.4502 1.7662 1.2796 C.3 1 UNK 0.0136
15 H 2.2748 -0.4499 1.6393 H 1 UNK 0.1765
16 H1 -4.8768 0.7904 0.9278 H 1 UNK 0.1423
17 H2 -4.5762 1.7498 -0.4494 H 1 UNK 0.1423
18 H3 -0.9668 -1.6952 1.5954 H 1 UNK 0.0638
19 H4 -0.2273 0.6688 -1.8010 H 1 UNK 0.0638
20 H5 -3.1888 -0.7367 1.7788 H 1 UNK 0.0636
21 H6 -2.4492 1.6277 -1.6170 H 1 UNK 0.0636
22 H7 3.8129 2.6870 0.8728 H 1 UNK 0.0323
23 H8 4.2784 1.1495 1.5601 H 1 UNK 0.0323
24 H9 2.8488 1.9691 2.1410 H 1 UNK 0.0323
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 5 1
4 1 7 1
5 4 13 2
6 5 13 am
7 6 10 1
8 7 8 ar
9 7 9 ar
10 8 11 ar
11 9 12 ar
12 10 11 ar
13 10 12 ar
14 13 14 1
15 5 15 1
16 6 16 1
17 6 17 1
18 8 18 1
19 9 19 1
20 11 20 1
21 12 21 1
22 14 22 1
23 14 23 1
24 14 24 1
@<TRIPOS>MOLECULE
FDBD00500
52 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.0953 -0.1765 -1.9448 O.3 1 UNK -0.3804
2 O1 -0.5935 2.5641 0.6946 O.2 1 UNK -0.2970
3 O2 4.3394 1.6493 0.1860 O.2 1 UNK -0.2919
4 O3 6.7788 0.5538 -0.4633 O.3 1 UNK -0.3874
5 O4 -6.2430 0.0396 -1.5161 O.2 1 UNK -0.2879
6 C 1.8533 0.1546 0.1711 C.3 1 UNK 0.0134
7 C1 0.9628 -1.0753 -0.1324 C.3 1 UNK -0.0286
8 C2 -0.4228 -0.9922 0.5260 C.3 1 UNK -0.0267
9 C3 -1.1637 0.2792 -0.0042 C.3 1 UNK 0.0331
10 C4 3.1616 -0.2955 -0.5270 C.3 1 UNK 0.1318
11 C5 1.8624 -2.2596 0.2131 C.3 1 UNK -0.0463
12 C6 1.1619 1.3894 -0.4164 C.3 1 UNK 0.0148
13 C7 3.2789 -1.7964 -0.1832 C.3 1 UNK -0.0162
14 C8 -2.6206 0.4151 0.5653 C.3 1 UNK 0.0174
15 C9 -1.2440 -2.2612 0.2532 C.3 1 UNK -0.0455
16 C10 -0.2406 1.5103 0.1688 C.2 1 UNK 0.1384
17 C11 2.0961 0.3819 1.6891 C.3 1 UNK -0.0559
18 C12 -2.6491 -2.1579 0.8354 C.3 1 UNK -0.0302
19 C13 -3.3400 -0.9194 0.3215 C.2 1 UNK -0.0556
20 C14 4.3950 0.4646 -0.1403 C.2 1 UNK 0.1902
21 C15 -2.6433 0.7134 2.0815 C.3 1 UNK -0.0517
22 C16 -3.3520 1.5604 -0.1237 C.2 1 UNK -0.0698
23 C17 -4.4968 -1.0325 -0.3506 C.2 1 UNK -0.0149
24 C18 5.6969 -0.3070 -0.1765 C.3 1 UNK 0.1052
25 C19 -4.5024 1.4520 -0.7959 C.2 1 UNK -0.0180
26 C20 -5.1704 0.1459 -0.9312 C.2 1 UNK 0.1787
27 H 2.3139 -0.6485 -2.2727 H 1 UNK 0.2108
28 H1 7.6027 0.0423 -0.4822 H 1 UNK 0.2100
29 H2 0.6485 -1.1624 -1.1515 H 1 UNK 0.0310
30 H3 -0.3034 -0.9165 1.5866 H 1 UNK 0.0311
31 H4 -1.3470 0.1904 -1.0546 H 1 UNK 0.0392
32 H5 1.5777 -3.1266 -0.3457 H 1 UNK 0.0269
33 H6 1.7974 -2.5325 1.2457 H 1 UNK 0.0269
34 H7 1.0978 1.2906 -1.4799 H 1 UNK 0.0348
35 H8 1.7272 2.2650 -0.1741 H 1 UNK 0.0348
36 H9 3.9571 -1.9381 0.6322 H 1 UNK 0.0297
37 H10 3.6547 -2.3580 -1.0128 H 1 UNK 0.0297
38 H11 -0.7459 -3.0986 0.6954 H 1 UNK 0.0271
39 H12 -1.3295 -2.3825 -0.8065 H 1 UNK 0.0271
40 H13 2.5790 -0.4773 2.1056 H 1 UNK 0.0236
41 H14 1.1586 0.5376 2.1809 H 1 UNK 0.0236
42 H15 2.7179 1.2419 1.8260 H 1 UNK 0.0236
43 H16 -2.5862 -2.1097 1.9025 H 1 UNK 0.0310
44 H17 -3.2122 -3.0183 0.5394 H 1 UNK 0.0310
45 H18 -2.1378 -0.0699 2.6067 H 1 UNK 0.0241
46 H19 -3.6572 0.7721 2.4183 H 1 UNK 0.0241
47 H20 -2.1506 1.6445 2.2692 H 1 UNK 0.0241
48 H21 -2.9238 2.4976 -0.0667 H 1 UNK 0.0582
49 H22 -4.9249 -1.9646 -0.4639 H 1 UNK 0.0655
50 H23 5.8581 -0.7689 0.7751 H 1 UNK 0.0637
51 H24 5.6354 -1.0501 -0.9439 H 1 UNK 0.0637
52 H25 -4.9261 2.2902 -1.2236 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 10 1
2 2 16 2
3 3 20 2
4 4 24 1
5 5 26 2
6 6 7 1
7 6 10 1
8 6 12 1
9 6 17 1
10 7 8 1
11 7 11 1
12 8 9 1
13 8 15 1
14 9 14 1
15 9 16 1
16 10 13 1
17 10 20 1
18 11 13 1
19 12 16 1
20 14 19 1
21 14 21 1
22 14 22 1
23 15 18 1
24 18 19 1
25 19 23 2
26 20 24 1
27 22 25 2
28 23 26 1
29 25 26 1
30 1 27 1
31 4 28 1
32 7 29 1
33 8 30 1
34 9 31 1
35 11 32 1
36 11 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 15 38 1
42 15 39 1
43 17 40 1
44 17 41 1
45 17 42 1
46 18 43 1
47 18 44 1
48 21 45 1
49 21 46 1
50 21 47 1
51 22 48 1
52 23 49 1
53 24 50 1
54 24 51 1
55 25 52 1
@<TRIPOS>MOLECULE
FDBD00501
31 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -4.6629 -1.4162 -0.5732 Cl 1 UNK -0.0835
2 O 0.3630 1.1349 1.0716 O.3 1 UNK -0.4750
3 O1 2.3315 -0.6985 0.1791 O.3 1 UNK -0.4622
4 O2 1.5257 -0.0414 -1.8758 O.2 1 UNK -0.2463
5 C 1.2946 1.4385 0.0422 C.3 1 UNK 0.2005
6 C1 0.6334 2.4171 -0.9271 C.3 1 UNK -0.0145
7 C2 2.5275 2.0614 0.6894 C.3 1 UNK -0.0145
8 C3 1.7070 0.1590 -0.6806 C.2 1 UNK 0.3508
9 C4 -0.8103 0.5392 0.6879 C.ar 1 UNK 0.1222
10 C5 2.7999 -1.9216 -0.3979 C.3 1 UNK 0.0898
11 C6 -0.8919 -0.8473 0.6334 C.ar 1 UNK -0.0185
12 C7 -1.9057 1.3281 0.3566 C.ar 1 UNK -0.0185
13 C8 -2.0857 -1.4534 0.2419 C.ar 1 UNK -0.0399
14 C9 -3.0994 0.7220 -0.0349 C.ar 1 UNK -0.0399
15 C10 3.4628 -2.7530 0.6795 C.3 1 UNK -0.0306
16 C11 -3.1894 -0.6688 -0.0922 C.ar 1 UNK 0.0412
17 H 0.3526 3.3054 -0.4009 H 1 UNK 0.0273
18 H1 -0.2377 1.9641 -1.3524 H 1 UNK 0.0273
19 H2 1.3222 2.6671 -1.7068 H 1 UNK 0.0273
20 H3 2.2475 2.9597 1.1988 H 1 UNK 0.0273
21 H4 3.2498 2.2902 -0.0661 H 1 UNK 0.0273
22 H5 2.9500 1.3712 1.3895 H 1 UNK 0.0273
23 H6 3.5077 -1.7057 -1.1707 H 1 UNK 0.0694
24 H7 1.9768 -2.4622 -0.8164 H 1 UNK 0.0694
25 H8 -0.0736 -1.4252 0.8813 H 1 UNK 0.0654
26 H9 -1.8362 2.3568 0.4001 H 1 UNK 0.0654
27 H10 -2.1523 -2.4824 0.1995 H 1 UNK 0.0633
28 H11 -3.9160 1.3025 -0.2822 H 1 UNK 0.0633
29 H12 4.2849 -2.2085 1.0949 H 1 UNK 0.0262
30 H13 3.8192 -3.6683 0.2550 H 1 UNK 0.0262
31 H14 2.7528 -2.9699 1.4501 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 16 1
2 2 5 1
3 2 9 1
4 3 8 1
5 3 10 1
6 4 8 2
7 5 6 1
8 5 7 1
9 5 8 1
10 9 11 ar
11 9 12 ar
12 10 15 1
13 11 13 ar
14 12 14 ar
15 13 16 ar
16 14 16 ar
17 6 17 1
18 6 18 1
19 6 19 1
20 7 20 1
21 7 21 1
22 7 22 1
23 10 23 1
24 10 24 1
25 11 25 1
26 12 26 1
27 13 27 1
28 14 28 1
29 15 29 1
30 15 30 1
31 15 31 1
@<TRIPOS>MOLECULE
FDBD00502
67 71 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 0.1632 4.6534 -0.4452 F 1 UNK -0.2055
2 O 8.2678 1.5113 -0.2725 O.3 1 UNK -0.4951
3 N 1.5525 -2.3912 0.3812 N.4 1 UNK 0.2356
4 N1 -2.0196 -1.7262 0.8237 N.3 1 UNK -0.2727
5 N2 -3.7509 -0.1400 0.7080 N.4 1 UNK -0.1567
6 N3 -3.8975 -1.8783 -0.6694 N.4 1 UNK -0.2830
7 C -1.3348 -2.9456 0.4394 C.3 1 UNK 0.0368
8 C1 -0.5615 -2.7285 -0.8627 C.3 1 UNK 0.0063
9 C2 -0.3852 -3.3908 1.5536 C.3 1 UNK 0.0063
10 C3 0.6772 -1.8486 -0.6660 C.3 1 UNK -0.0302
11 C4 0.8468 -2.4869 1.6657 C.3 1 UNK -0.0302
12 C5 2.7561 -1.5711 0.5183 C.3 1 UNK -0.0278
13 C6 3.5697 -1.5717 -0.7764 C.3 1 UNK 0.0127
14 C7 -3.1899 -1.3033 0.2709 C.3 1 UNK 0.3534
15 C8 4.8252 -0.7476 -0.6414 C.3 1 UNK -0.0421
16 C9 -4.9083 0.0522 -0.0020 C.3 1 UNK 0.2343
17 C10 -3.2369 0.7433 1.7322 C.3 1 UNK 0.1797
18 C11 -4.9773 -1.0459 -0.8550 C.3 1 UNK 0.1172
19 C12 -5.8713 1.0615 0.0276 C.3 1 UNK 0.0119
20 C13 -2.3269 1.7901 1.1486 C.3 1 UNK 0.0175
21 C14 4.7916 0.6015 -0.9592 C.3 1 UNK -0.0549
22 C15 5.9928 -1.3533 -0.2023 C.3 1 UNK -0.0549
23 C16 -6.0646 -1.1603 -1.7376 C.3 1 UNK -0.0317
24 C17 -6.9466 0.9316 -0.8574 C.3 1 UNK -0.0554
25 C18 -7.0435 -0.1586 -1.7252 C.3 1 UNK -0.0594
26 C19 5.9535 1.3635 -0.8350 C.3 1 UNK -0.0197
27 C20 7.1545 -0.5914 -0.0779 C.3 1 UNK -0.0197
28 C21 -2.8591 3.0001 0.7250 C.3 1 UNK -0.0499
29 C22 -0.9671 1.5315 1.0423 C.3 1 UNK -0.0499
30 C23 7.1350 0.7669 -0.3943 C.3 1 UNK 0.1201
31 C24 -2.0151 3.9704 0.1846 C.3 1 UNK -0.0260
32 C25 -0.1233 2.5018 0.5020 C.3 1 UNK -0.0260
33 C26 -0.6472 3.7213 0.0731 C.3 1 UNK 0.1234
34 C27 9.4407 0.8389 0.1833 C.3 1 UNK 0.0788
35 H 1.8287 -3.3329 0.1032 H 1 UNK 0.2033
36 H1 -1.6134 -1.1702 1.5273 H 1 UNK 0.1533
37 H2 -3.7003 -2.7204 -1.1397 H 1 UNK 0.1731
38 H3 -2.0618 -3.7146 0.2815 H 1 UNK 0.0503
39 H4 -1.2088 -2.2571 -1.5724 H 1 UNK 0.0335
40 H5 -0.2306 -3.6852 -1.2093 H 1 UNK 0.0335
41 H6 -0.0611 -4.3900 1.3502 H 1 UNK 0.0335
42 H7 -0.9182 -3.3328 2.4796 H 1 UNK 0.0335
43 H8 1.2215 -1.8012 -1.5860 H 1 UNK 0.0815
44 H9 0.3559 -0.8726 -0.3674 H 1 UNK 0.0815
45 H10 0.5358 -1.5084 1.9671 H 1 UNK 0.0815
46 H11 1.5132 -2.9096 2.3883 H 1 UNK 0.0815
47 H12 3.3587 -1.9637 1.3105 H 1 UNK 0.0818
48 H13 2.4608 -0.5657 0.7350 H 1 UNK 0.0818
49 H14 2.9701 -1.1651 -1.5639 H 1 UNK 0.0365
50 H15 3.8524 -2.5804 -0.9944 H 1 UNK 0.0365
51 H16 -2.6894 0.1656 2.4474 H 1 UNK 0.1086
52 H17 -4.0644 1.2376 2.1968 H 1 UNK 0.1086
53 H18 -5.7939 1.8646 0.6711 H 1 UNK 0.0684
54 H19 3.9150 1.0381 -1.2847 H 1 UNK 0.0621
55 H20 6.0021 -2.3587 0.0303 H 1 UNK 0.0621
56 H21 -6.1402 -1.9641 -2.3804 H 1 UNK 0.0640
57 H22 -7.6825 1.6551 -0.8694 H 1 UNK 0.0620
58 H23 -7.8487 -0.2271 -2.3671 H 1 UNK 0.0618
59 H24 5.9390 2.3685 -1.0691 H 1 UNK 0.0654
60 H25 8.0285 -1.0327 0.2483 H 1 UNK 0.0654
61 H26 -3.8717 3.1805 0.8092 H 1 UNK 0.0623
62 H27 -0.5834 0.6280 1.3607 H 1 UNK 0.0623
63 H28 -2.4028 4.8726 -0.1327 H 1 UNK 0.0646
64 H29 0.8887 2.3174 0.4196 H 1 UNK 0.0646
65 H30 10.2531 1.5335 0.2339 H 1 UNK 0.0660
66 H31 9.6872 0.0508 -0.4971 H 1 UNK 0.0660
67 H32 9.2615 0.4282 1.1550 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 33 1
2 2 30 1
3 2 34 1
4 3 10 1
5 3 11 1
6 3 12 1
7 4 7 1
8 4 14 1
9 5 14 1
10 5 16 1
11 5 17 1
12 6 14 1
13 6 18 1
14 7 8 1
15 7 9 1
16 8 10 1
17 9 11 1
18 12 13 1
19 13 15 1
20 15 21 1
21 15 22 1
22 16 18 1
23 16 19 1
24 17 20 1
25 18 23 1
26 19 24 1
27 20 28 1
28 20 29 1
29 21 26 1
30 22 27 1
31 23 25 1
32 24 25 1
33 26 30 1
34 27 30 1
35 28 31 1
36 29 32 1
37 31 33 1
38 32 33 1
39 3 35 1
40 4 36 1
41 6 37 1
42 7 38 1
43 8 39 1
44 8 40 1
45 9 41 1
46 9 42 1
47 10 43 1
48 10 44 1
49 11 45 1
50 11 46 1
51 12 47 1
52 12 48 1
53 13 49 1
54 13 50 1
55 17 51 1
56 17 52 1
57 19 53 1
58 21 54 1
59 22 55 1
60 23 56 1
61 24 57 1
62 25 58 1
63 26 59 1
64 27 60 1
65 28 61 1
66 29 62 1
67 31 63 1
68 32 64 1
69 34 65 1
70 34 66 1
71 34 67 1
@<TRIPOS>MOLECULE
FDBD00503
801 838 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 7.4066 -0.2505 0.2489 O.3 1 UNK -0.3391
2 O1 8.5315 -3.7104 0.3250 O.3 1 UNK -0.3391
3 O2 7.5729 3.4153 -0.0082 O.3 1 UNK -0.3391
4 O3 8.3245 -7.3738 0.4658 O.3 1 UNK -0.3391
5 O4 6.4347 6.9090 0.0517 O.3 1 UNK -0.3391
6 O5 9.5707 -10.8201 0.2816 O.3 1 UNK -0.3391
7 O6 6.7975 10.5700 -0.1686 O.3 1 UNK -0.3391
8 O7 5.8406 14.1188 -0.1037 O.3 1 UNK -0.3391
9 O8 9.5177 -14.4752 0.1082 O.3 1 UNK -0.3391
10 O9 6.3625 17.7664 -0.0870 O.3 1 UNK -0.3391
11 O10 10.8795 -17.8853 -0.0372 O.3 1 UNK -0.3391
12 O11 5.4341 21.3286 0.0379 O.3 1 UNK -0.3391
13 O12 10.9474 -21.5523 0.2015 O.3 1 UNK -0.3391
14 O13 5.9465 24.9767 -0.0060 O.3 1 UNK -0.3391
15 O14 12.3679 -24.9319 -0.0548 O.3 1 UNK -0.3391
16 O15 12.5351 -28.5887 0.2617 O.3 1 UNK -0.3391
17 O16 4.9925 28.5330 0.0151 O.3 1 UNK -0.3391
18 O17 13.9943 -31.9599 0.0728 O.3 1 UNK -0.3391
19 O18 5.4456 32.1849 -0.1373 O.3 1 UNK -0.3391
20 O19 14.2258 -35.5892 0.1917 O.3 1 UNK -0.3391
21 O20 8.8973 1.0582 -1.0390 O.3 1 UNK -0.3363
22 O21 6.4804 -2.6838 1.0037 O.3 1 UNK -0.3363
23 O22 5.6919 4.2990 1.1317 O.3 1 UNK -0.3363
24 O23 10.1701 -6.0423 -0.1903 O.3 1 UNK -0.3363
25 O24 7.9900 8.1561 -1.2125 O.3 1 UNK -0.3363
26 O25 7.3879 -10.1024 0.8714 O.3 1 UNK -0.3363
27 O26 4.9564 11.5336 0.9672 O.3 1 UNK -0.3363
28 O27 4.3989 35.7173 -0.1653 O.3 1 UNK -0.3391
29 O28 10.8863 -13.1466 -1.2767 O.3 1 UNK -0.3363
30 O29 7.5713 15.3323 -1.1673 O.3 1 UNK -0.3363
31 O30 8.9711 -17.1361 1.1503 O.3 1 UNK -0.3363
32 O31 4.5246 18.7334 1.0449 O.3 1 UNK -0.3363
33 O32 12.3976 -20.1349 -1.0171 O.3 1 UNK -0.3363
34 O33 7.1343 22.5283 -1.0875 O.3 1 UNK -0.3363
35 O34 10.5033 -24.2324 1.2282 O.3 1 UNK -0.3363
36 O35 4.1047 25.9640 1.1023 O.3 1 UNK -0.3363
37 O36 13.8529 -27.1911 -1.1231 O.3 1 UNK -0.3363
38 O37 6.6885 29.7212 -1.1310 O.3 1 UNK -0.3363
39 O38 12.2952 -31.1906 1.5311 O.3 1 UNK -0.3363
40 O39 15.7801 -38.8989 -0.1274 O.3 1 UNK -0.3391
41 O40 3.5871 33.1559 0.9497 O.3 1 UNK -0.3363
42 O41 4.7609 39.3832 -0.2183 O.3 1 UNK -0.3391
43 O42 15.6073 -33.9306 -0.8382 O.3 1 UNK -0.3363
44 O43 6.0814 36.9794 -1.2509 O.3 1 UNK -0.3363
45 O44 13.7282 -38.3732 0.9434 O.3 1 UNK -0.3363
46 O45 16.0866 -42.5554 -0.0810 O.3 1 UNK -0.3391
47 O46 3.6503 42.8937 -0.1014 O.3 1 UNK -0.3391
48 O47 2.8857 40.2667 0.9188 O.3 1 UNK -0.3363
49 O48 17.3799 -41.0275 -1.3551 O.3 1 UNK -0.3363
50 O49 17.5949 -45.8916 -0.2135 O.3 1 UNK -0.3391
51 O50 5.2827 44.2068 -1.2023 O.3 1 UNK -0.3363
52 O51 15.7672 -45.0443 1.0713 O.3 1 UNK -0.3363
53 O52 3.9529 46.5640 -0.0674 O.3 1 UNK -0.3391
54 O53 2.0694 47.3947 1.0968 O.3 1 UNK -0.3363
55 O54 19.0825 -47.9747 -1.3516 O.3 1 UNK -0.3363
56 O55 17.7846 -49.5511 -0.1069 O.3 1 UNK -0.3391
57 O56 2.7903 50.0538 0.1296 O.3 1 UNK -0.3391
58 O57 4.3462 51.3630 -1.0775 O.3 1 UNK -0.3363
59 O58 17.3586 -52.0238 1.1050 O.3 1 UNK -0.3363
60 O59 19.2199 -52.9223 -0.0963 O.3 1 UNK -0.3391
61 O60 3.0434 53.7276 0.0192 O.3 1 UNK -0.3391
62 O61 1.2675 54.6023 1.3122 O.3 1 UNK -0.3363
63 O62 20.6663 -55.0103 -1.2441 O.3 1 UNK -0.3363
64 O63 19.3490 -56.5842 -0.0179 O.3 1 UNK -0.3391
65 O64 1.8505 57.2105 0.1208 O.3 1 UNK -0.3391
66 O65 9.6089 0.1531 1.9047 O.3 1 UNK -0.3837
67 O66 6.5484 -1.6589 -1.9393 O.3 1 UNK -0.3837
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728 350 691 1
729 351 692 1
730 351 693 1
731 352 694 1
732 353 695 1
733 354 696 1
734 355 697 1
735 356 698 1
736 356 699 1
737 357 700 1
738 357 701 1
739 358 702 1
740 358 703 1
741 359 704 1
742 359 705 1
743 360 706 1
744 360 707 1
745 361 708 1
746 361 709 1
747 362 710 1
748 362 711 1
749 363 712 1
750 363 713 1
751 364 714 1
752 364 715 1
753 365 716 1
754 365 717 1
755 366 718 1
756 366 719 1
757 367 720 1
758 367 721 1
759 368 722 1
760 368 723 1
761 369 724 1
762 369 725 1
763 370 726 1
764 371 727 1
765 371 728 1
766 372 729 1
767 372 730 1
768 373 731 1
769 373 732 1
770 374 733 1
771 375 734 1
772 375 735 1
773 376 736 1
774 376 737 1
775 377 738 1
776 377 739 1
777 378 740 1
778 378 741 1
779 379 742 1
780 379 743 1
781 380 744 1
782 380 745 1
783 381 746 1
784 382 747 1
785 382 748 1
786 383 749 1
787 383 750 1
788 384 751 1
789 386 752 1
790 386 753 1
791 388 754 1
792 388 755 1
793 389 756 1
794 389 757 1
795 390 758 1
796 390 759 1
797 391 760 1
798 391 761 1
799 392 762 1
800 393 763 1
801 393 764 1
802 394 765 1
803 395 766 1
804 395 767 1
805 396 768 1
806 396 769 1
807 397 770 1
808 398 771 1
809 399 772 1
810 399 773 1
811 400 774 1
812 400 775 1
813 401 776 1
814 402 777 1
815 403 778 1
816 403 779 1
817 404 780 1
818 404 781 1
819 405 782 1
820 405 783 1
821 407 784 1
822 408 785 1
823 409 786 1
824 409 787 1
825 410 788 1
826 410 789 1
827 411 790 1
828 412 791 1
829 413 792 1
830 414 793 1
831 415 794 1
832 416 795 1
833 417 796 1
834 417 797 1
835 418 798 1
836 418 799 1
837 419 800 1
838 419 801 1
@<TRIPOS>MOLECULE
FDBD00504
43 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 0.6117 1.7973 -2.4142 Cl 1 UNK -0.0824
2 Cl1 -3.3586 2.1667 1.3899 Cl 1 UNK -0.0824
3 Cl2 7.1706 -0.6812 -0.0766 Cl 1 UNK -0.0835
4 S -2.0307 0.4845 -1.0521 S.3 1 UNK -0.1126
5 N -3.0915 -2.2472 -0.0678 N.4 1 UNK -0.1867
6 N1 -5.1875 -2.8191 -0.4229 N.4 1 UNK -0.3096
7 C -1.1209 -0.6958 0.0145 C.3 1 UNK 0.0696
8 C1 0.4021 -0.5822 -0.2053 C.3 1 UNK -0.0310
9 C2 -1.6530 -2.1068 -0.2948 C.3 1 UNK 0.1640
10 C3 1.2716 -1.4933 0.6773 C.3 1 UNK -0.0265
11 C4 2.7540 -1.2882 0.4866 C.3 1 UNK -0.0472
12 C5 -1.3495 2.0384 -0.4938 C.3 1 UNK 0.0449
13 C6 -3.7674 -1.7907 1.0133 C.3 1 UNK 0.1886
14 C7 -3.9655 -2.8553 -0.9060 C.3 1 UNK 0.2454
15 C8 3.4270 -2.0352 -0.4679 C.3 1 UNK -0.0572
16 C9 3.4182 -0.3573 1.2704 C.3 1 UNK -0.0572
17 C10 -5.0710 -2.1562 0.7731 C.3 1 UNK 0.0703
18 C11 4.7980 -1.8464 -0.6430 C.3 1 UNK -0.0431
19 C12 4.7891 -0.1685 1.0952 C.3 1 UNK -0.0431
20 C13 -0.2061 2.5799 -1.1025 C.3 1 UNK 0.0558
21 C14 -1.9479 2.7412 0.5640 C.3 1 UNK 0.0558
22 C15 5.4791 -0.9130 0.1386 C.3 1 UNK 0.0410
23 C16 0.3250 3.7932 -0.6648 C.3 1 UNK -0.0422
24 C17 -1.4167 3.9544 1.0016 C.3 1 UNK -0.0422
25 C18 -0.2801 4.4805 0.3872 C.3 1 UNK -0.0589
26 H -6.0055 -3.1864 -0.8293 H 1 UNK 0.1705
27 H1 -1.2829 -0.4735 1.0485 H 1 UNK 0.0478
28 H2 0.6875 0.4311 -0.0137 H 1 UNK 0.0281
29 H3 0.5764 -0.8983 -1.2126 H 1 UNK 0.0281
30 H4 -1.4482 -2.3292 -1.3212 H 1 UNK 0.1042
31 H5 -1.1602 -2.7837 0.3715 H 1 UNK 0.1042
32 H6 1.0388 -2.5113 0.4441 H 1 UNK 0.0314
33 H7 1.0504 -1.2462 1.6946 H 1 UNK 0.0314
34 H8 -3.3906 -1.2847 1.8300 H 1 UNK 0.1392
35 H9 -3.7059 -3.2897 -1.8054 H 1 UNK 0.1598
36 H10 2.9185 -2.7245 -1.0435 H 1 UNK 0.0621
37 H11 2.9031 0.1909 1.9769 H 1 UNK 0.0621
38 H12 -5.8590 -1.9579 1.4092 H 1 UNK 0.0869
39 H13 5.3084 -2.3973 -1.3508 H 1 UNK 0.0632
40 H14 5.2929 0.5221 1.6734 H 1 UNK 0.0632
41 H15 1.1658 4.1823 -1.1194 H 1 UNK 0.0632
42 H16 -1.8646 4.4629 1.7800 H 1 UNK 0.0632
43 H17 0.1129 5.3781 0.7110 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 20 1
2 2 21 1
3 3 22 1
4 4 7 1
5 4 12 1
6 5 9 1
7 5 13 1
8 5 14 1
9 6 14 1
10 6 17 1
11 7 8 1
12 7 9 1
13 8 10 1
14 10 11 1
15 11 15 1
16 11 16 1
17 12 20 1
18 12 21 1
19 13 17 1
20 15 18 1
21 16 19 1
22 18 22 1
23 19 22 1
24 20 23 1
25 21 24 1
26 23 25 1
27 24 25 1
28 6 26 1
29 7 27 1
30 8 28 1
31 8 29 1
32 9 30 1
33 9 31 1
34 10 32 1
35 10 33 1
36 13 34 1
37 14 35 1
38 15 36 1
39 16 37 1
40 17 38 1
41 18 39 1
42 19 40 1
43 23 41 1
44 24 42 1
45 25 43 1
@<TRIPOS>MOLECULE
FDBD00505
33 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.9998 -0.5205 -0.9524 O.3 1 UNK -0.3094
2 O1 1.2085 2.2652 1.1770 O.3 1 UNK -0.3803
3 O2 3.4012 2.1355 -0.4232 O.3 1 UNK -0.3862
4 O3 3.7891 -2.6031 -0.3835 O.3 1 UNK -0.3924
5 N -0.2134 -0.2591 -0.1379 N.ar 1 UNK -0.1333
6 N1 -1.6397 -1.8913 0.3913 N.ar 1 UNK -0.2989
7 N2 -1.7853 1.5466 -0.5513 N.ar 1 UNK -0.1731
8 N3 -4.0890 0.8118 -0.2214 N.ar 1 UNK -0.2186
9 N4 -4.6438 -1.4234 0.4295 N.pl3 1 UNK -0.3412
10 C 1.7170 0.9876 0.8516 C.3 1 UNK 0.1728
11 C1 1.0575 0.4149 -0.3937 C.3 1 UNK 0.2980
12 C2 3.1742 1.0172 0.4346 C.3 1 UNK 0.1183
13 C3 3.3045 -0.2641 -0.3829 C.3 1 UNK 0.1169
14 C4 3.7054 -1.4672 0.4592 C.3 1 UNK 0.0732
15 C5 -1.4639 0.2870 -0.2203 C.ar 1 UNK 0.3369
16 C6 -0.3728 -1.5695 0.2323 C.ar 1 UNK 0.2499
17 C7 -2.3326 -0.7403 0.1117 C.ar 1 UNK 0.1769
18 C8 -3.6915 -0.4420 0.1040 C.ar 1 UNK 0.1499
19 C9 -3.1253 1.7148 -0.5244 C.ar 1 UNK 0.1247
20 H 0.2768 2.1862 1.4352 H 1 UNK 0.2103
21 H1 3.3206 2.9563 0.0874 H 1 UNK 0.2100
22 H2 4.0442 -3.3775 0.1420 H 1 UNK 0.2095
23 H3 -2.0087 -2.7656 0.6532 H 1 UNK 0.1712
24 H4 -5.6028 -1.2008 0.4207 H 1 UNK 0.1438
25 H5 -4.3518 -2.3333 0.6663 H 1 UNK 0.1438
26 H6 1.5437 0.4224 1.7435 H 1 UNK 0.0716
27 H7 0.8187 1.2193 -1.0576 H 1 UNK 0.1445
28 H8 3.8569 1.0897 1.2553 H 1 UNK 0.0649
29 H9 4.0701 -0.1291 -1.1182 H 1 UNK 0.0648
30 H10 4.6561 -1.2866 0.9157 H 1 UNK 0.0584
31 H11 2.9781 -1.6345 1.2259 H 1 UNK 0.0584
32 H12 0.4099 -2.2278 0.3704 H 1 UNK 0.1600
33 H13 -3.4608 2.6599 -0.7678 H 1 UNK 0.1050
@<TRIPOS>BOND
1 1 11 1
2 1 13 1
3 2 10 1
4 3 12 1
5 4 14 1
6 5 11 1
7 5 15 ar
8 5 16 ar
9 6 16 ar
10 6 17 ar
11 7 15 ar
12 7 19 ar
13 8 18 ar
14 8 19 ar
15 9 18 1
16 10 11 1
17 10 12 1
18 12 13 1
19 13 14 1
20 15 17 ar
21 17 18 ar
22 2 20 1
23 3 21 1
24 4 22 1
25 6 23 1
26 9 24 1
27 9 25 1
28 10 26 1
29 11 27 1
30 12 28 1
31 13 29 1
32 14 30 1
33 14 31 1
34 16 32 1
35 19 33 1
@<TRIPOS>MOLECULE
FDBD00506
68 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.0116 -0.6918 0.1272 O.3 1 UNK -0.4603
2 O1 -3.7722 0.4901 0.7406 O.3 1 UNK -0.4612
3 O2 -5.2075 -2.4480 -0.1853 O.3 1 UNK -0.3911
4 O3 2.5663 -2.2230 1.7515 O.2 1 UNK -0.2502
5 O4 -5.3034 0.7153 2.3740 O.2 1 UNK -0.2507
6 C 1.3664 1.6344 0.4870 C.3 1 UNK 0.0243
7 C1 0.1863 1.4685 -0.5162 C.3 1 UNK -0.0247
8 C2 1.8174 0.3016 1.1289 C.3 1 UNK 0.1106
9 C3 -0.2405 2.8400 -1.1166 C.3 1 UNK -0.0219
10 C4 2.5322 2.3703 -0.1671 C.2 1 UNK -0.0444
11 C5 -1.0071 0.7189 0.0867 C.3 1 UNK -0.0457
12 C6 3.0964 0.4859 1.9506 C.3 1 UNK -0.0090
13 C7 4.2636 1.0766 1.1408 C.3 1 UNK -0.0218
14 C8 3.8158 2.1060 0.1371 C.2 1 UNK -0.0775
15 C9 -2.0881 0.4805 -0.9590 C.3 1 UNK -0.0153
16 C10 0.9604 3.6279 -1.5722 C.2 1 UNK -0.0806
17 C11 2.2082 3.3923 -1.1462 C.2 1 UNK -0.0621
18 C12 -1.0824 3.7111 -0.1787 C.3 1 UNK -0.0587
19 C13 -3.2635 -0.2860 -0.3662 C.3 1 UNK 0.1054
20 C14 5.0896 -0.0072 0.4428 C.3 1 UNK -0.0588
21 C15 -4.3284 -0.5594 -1.4180 C.3 1 UNK 0.0109
22 C16 2.3902 -1.9297 0.5749 C.2 1 UNK 0.3130
23 C17 -5.5410 -1.1849 -0.7542 C.3 1 UNK 0.0686
24 C18 2.5721 -2.9027 -0.5974 C.3 1 UNK 0.0619
25 C19 -6.0653 -0.2746 0.3393 C.3 1 UNK 0.0710
26 C20 -5.0130 0.3108 1.2497 C.2 1 UNK 0.3098
27 C21 1.2515 -3.0654 -1.3898 C.3 1 UNK -0.0406
28 C22 3.0609 -4.2618 -0.0654 C.3 1 UNK -0.0497
29 C23 3.6579 -2.3355 -1.5301 C.3 1 UNK -0.0497
30 C24 0.0657 -3.5601 -0.5686 C.3 1 UNK -0.0643
31 H -4.8710 -3.0364 -0.8792 H 1 UNK 0.2098
32 H1 1.0000 2.2319 1.2955 H 1 UNK 0.0388
33 H2 0.5485 0.8568 -1.3159 H 1 UNK 0.0313
34 H3 1.0427 -0.0226 1.7919 H 1 UNK 0.0740
35 H4 -0.8645 2.5882 -1.9486 H 1 UNK 0.0343
36 H5 -1.4166 1.2993 0.8869 H 1 UNK 0.0269
37 H6 -0.6667 -0.2295 0.4467 H 1 UNK 0.0269
38 H7 3.3959 -0.4685 2.3304 H 1 UNK 0.0307
39 H8 2.8717 1.1803 2.7330 H 1 UNK 0.0307
40 H9 4.8859 1.5684 1.8590 H 1 UNK 0.0342
41 H10 4.5455 2.6473 -0.3523 H 1 UNK 0.0578
42 H11 -1.6739 -0.0850 -1.7674 H 1 UNK 0.0301
43 H12 -2.4408 1.4291 -1.3062 H 1 UNK 0.0301
44 H13 0.8132 4.3917 -2.2504 H 1 UNK 0.0575
45 H14 2.9756 3.9642 -1.5321 H 1 UNK 0.0617
46 H15 -0.4963 3.9885 0.6724 H 1 UNK 0.0235
47 H16 -1.9415 3.1608 0.1439 H 1 UNK 0.0235
48 H17 -1.3975 4.5924 -0.6974 H 1 UNK 0.0235
49 H18 -2.9503 -1.2471 -0.0155 H 1 UNK 0.0734
50 H19 4.4810 -0.5095 -0.2798 H 1 UNK 0.0235
51 H20 5.4379 -0.7127 1.1680 H 1 UNK 0.0235
52 H21 5.9272 0.4431 -0.0476 H 1 UNK 0.0235
53 H22 -3.9388 -1.2302 -2.1550 H 1 UNK 0.0326
54 H23 -4.6115 0.3591 -1.8882 H 1 UNK 0.0326
55 H24 -6.2938 -1.3230 -1.5020 H 1 UNK 0.0600
56 H25 -6.7465 -0.8390 0.9412 H 1 UNK 0.0403
57 H26 -6.5209 0.5554 -0.1592 H 1 UNK 0.0403
58 H27 1.4228 -3.7652 -2.1809 H 1 UNK 0.0273
59 H28 0.9884 -2.0883 -1.7376 H 1 UNK 0.0273
60 H29 2.3210 -4.6765 0.5868 H 1 UNK 0.0240
61 H30 3.9754 -4.1260 0.4733 H 1 UNK 0.0240
62 H31 3.2261 -4.9277 -0.8865 H 1 UNK 0.0240
63 H32 3.3398 -1.3884 -1.9132 H 1 UNK 0.0240
64 H33 3.8196 -3.0128 -2.3425 H 1 UNK 0.0240
65 H34 4.5688 -2.2111 -0.9827 H 1 UNK 0.0240
66 H35 0.2756 -4.5399 -0.1934 H 1 UNK 0.0230
67 H36 -0.8069 -3.5943 -1.1869 H 1 UNK 0.0230
68 H37 -0.1037 -2.8932 0.2508 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 8 1
2 1 22 1
3 2 19 1
4 2 26 1
5 3 23 1
6 4 22 2
7 5 26 2
8 6 7 1
9 6 8 1
10 6 10 1
11 7 9 1
12 7 11 1
13 8 12 1
14 9 16 1
15 9 18 1
16 10 14 2
17 10 17 1
18 11 15 1
19 12 13 1
20 13 14 1
21 13 20 1
22 15 19 1
23 16 17 2
24 19 21 1
25 21 23 1
26 22 24 1
27 23 25 1
28 24 27 1
29 24 28 1
30 24 29 1
31 25 26 1
32 27 30 1
33 3 31 1
34 6 32 1
35 7 33 1
36 8 34 1
37 9 35 1
38 11 36 1
39 11 37 1
40 12 38 1
41 12 39 1
42 13 40 1
43 14 41 1
44 15 42 1
45 15 43 1
46 16 44 1
47 17 45 1
48 18 46 1
49 18 47 1
50 18 48 1
51 19 49 1
52 20 50 1
53 20 51 1
54 20 52 1
55 21 53 1
56 21 54 1
57 23 55 1
58 25 56 1
59 25 57 1
60 27 58 1
61 27 59 1
62 28 60 1
63 28 61 1
64 28 62 1
65 29 63 1
66 29 64 1
67 29 65 1
68 30 66 1
69 30 67 1
70 30 68 1
@<TRIPOS>MOLECULE
FDBD00507
50 52 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 2.8837 -2.8888 -0.1812 O.2 1 UNK -0.2670
2 O1 6.8551 3.1113 -0.2625 O.2 1 UNK -0.2702
3 O2 11.2714 4.8058 -1.5012 O.co2 1 UNK -0.5479
4 O3 11.7260 3.0848 -0.1670 O.co2 1 UNK -0.5479
5 O4 6.6298 6.2003 1.2382 O.co2 1 UNK -0.5498
6 O5 7.5214 6.1828 -0.8001 O.co2 1 UNK -0.5498
7 N 3.9703 -7.1286 0.8660 N.4 1 UNK -0.3453
8 N1 9.0109 2.4657 -0.3773 N.am 1 UNK -0.3034
9 N2 1.6712 -6.6908 0.1411 N.3 1 UNK -0.1982
10 N3 1.2515 -4.4229 -0.3746 N.am 1 UNK -0.2947
11 N4 -0.4411 -6.0151 -0.5725 N.3 1 UNK -0.3289
12 C 5.6518 -3.8456 0.7690 C.3 1 UNK -0.0215
13 C1 4.7295 -5.0578 0.7191 C.3 1 UNK -0.0153
14 C2 5.8701 -3.3122 -0.6587 C.3 1 UNK -0.0236
15 C3 3.3896 -5.0618 0.3415 C.3 1 UNK 0.0861
16 C4 6.3408 -1.8650 -0.5844 C.ar 1 UNK -0.0470
17 C5 2.9427 -6.3696 0.4437 C.3 1 UNK 0.1472
18 C6 5.0756 -6.3726 1.0459 C.3 1 UNK 0.0075
19 C7 9.4778 3.8379 -0.2992 C.3 1 UNK 0.0632
20 C8 9.2794 4.3903 1.1253 C.3 1 UNK -0.0241
21 C9 5.4073 -0.8298 -0.4893 C.ar 1 UNK -0.0578
22 C10 7.7071 -1.5748 -0.6118 C.ar 1 UNK -0.0578
23 C11 7.2086 0.7892 -0.4350 C.ar 1 UNK 0.0367
24 C12 2.5191 -4.0581 -0.0800 C.2 1 UNK 0.2622
25 C13 8.9732 5.8978 1.0515 C.3 1 UNK -0.0112
26 C14 5.8420 0.4958 -0.4125 C.ar 1 UNK -0.0494
27 C15 8.1393 -0.2486 -0.5358 C.ar 1 UNK -0.0494
28 C16 7.6856 2.2206 -0.3510 C.2 1 UNK 0.2446
29 C17 0.8371 -5.7078 -0.2662 C.3 1 UNK 0.1949
30 C18 10.9281 3.9157 -0.6786 C.2 1 UNK 0.0620
31 C19 7.6111 6.1040 0.4542 C.2 1 UNK 0.0418
32 H 3.9234 -8.0995 1.0222 H 1 UNK 0.1668
33 H1 9.6539 1.7236 -0.4486 H 1 UNK 0.1496
34 H2 0.6128 -3.7369 -0.6758 H 1 UNK 0.1716
35 H3 -0.7552 -6.9452 -0.4980 H 1 UNK 0.1451
36 H4 -1.0593 -5.3092 -0.8704 H 1 UNK 0.1451
37 H5 6.5927 -4.1297 1.1920 H 1 UNK 0.0317
38 H6 5.2073 -3.0820 1.3725 H 1 UNK 0.0317
39 H7 4.9510 -3.3624 -1.2042 H 1 UNK 0.0316
40 H8 6.6083 -3.9060 -1.1561 H 1 UNK 0.0316
41 H9 6.0001 -6.7029 1.3642 H 1 UNK 0.0810
42 H10 8.9069 4.4301 -0.9834 H 1 UNK 0.0560
43 H11 10.1711 4.2347 1.6959 H 1 UNK 0.0290
44 H12 8.4631 3.8824 1.5950 H 1 UNK 0.0290
45 H13 4.3979 -1.0441 -0.4758 H 1 UNK 0.0620
46 H14 8.3962 -2.3392 -0.6881 H 1 UNK 0.0620
47 H15 9.7071 6.3812 0.4411 H 1 UNK 0.0325
48 H16 8.9972 6.3149 2.0365 H 1 UNK 0.0325
49 H17 5.1525 1.2602 -0.3390 H 1 UNK 0.0625
50 H18 9.1487 -0.0345 -0.5541 H 1 UNK 0.0625
@<TRIPOS>BOND
1 24 1 2
2 28 2 2
3 30 3 ar
4 30 4 ar
5 31 5 ar
6 31 6 ar
7 7 17 1
8 18 7 1
9 8 28 am
10 17 9 1
11 9 29 1
12 24 10 am
13 10 29 1
14 29 11 1
15 12 13 1
16 14 12 1
17 13 15 1
18 13 18 1
19 16 14 1
20 15 17 1
21 15 24 1
22 21 16 ar
23 22 16 ar
24 19 8 1
25 20 19 1
26 19 30 1
27 25 20 1
28 26 21 ar
29 27 22 ar
30 23 26 ar
31 23 27 ar
32 28 23 1
33 25 31 1
34 7 32 1
35 8 33 1
36 10 34 1
37 11 35 1
38 11 36 1
39 12 37 1
40 12 38 1
41 14 39 1
42 14 40 1
43 18 41 1
44 19 42 1
45 20 43 1
46 20 44 1
47 21 45 1
48 22 46 1
49 25 47 1
50 25 48 1
51 26 49 1
52 27 50 1
@<TRIPOS>MOLECULE
FDBD00508
36 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.3671 2.1305 0.9795 O.2 1 UNK -0.2867
2 O1 6.3541 -0.9229 0.7268 O.3 1 UNK -0.4533
3 O2 5.4754 0.0126 -1.1661 O.2 1 UNK -0.2259
4 N 1.8218 -0.1669 1.2003 N.4 1 UNK -0.2229
5 N1 2.5046 0.4874 -0.8111 N.4 1 UNK -0.2230
6 N2 4.1274 -0.4496 0.7043 N.am 1 UNK -0.1827
7 C 0.7016 0.3132 0.5717 C.3 1 UNK 0.1748
8 C1 1.1538 0.7155 -0.6819 C.3 1 UNK 0.1742
9 C2 -1.5245 0.9766 0.0577 C.3 1 UNK 0.0265
10 C3 -0.6279 0.4266 0.9797 C.3 1 UNK -0.0001
11 C4 0.2393 1.2659 -1.5957 C.3 1 UNK -0.0103
12 C5 -1.1007 1.3894 -1.2077 C.3 1 UNK -0.0467
13 C6 2.8723 -0.0416 0.3344 C.3 1 UNK 0.3586
14 C7 -2.9249 1.1209 0.4254 C.2 1 UNK 0.1933
15 C8 -3.8898 0.0260 0.1526 C.3 1 UNK 0.0223
16 C9 -3.4387 -1.1220 -0.4661 C.3 1 UNK -0.0509
17 C10 -5.2079 0.1904 0.5261 C.3 1 UNK -0.0509
18 C11 -4.3454 -2.1505 -0.7225 C.3 1 UNK -0.0611
19 C12 -6.1146 -0.8381 0.2697 C.3 1 UNK -0.0611
20 C13 -5.6833 -2.0085 -0.3547 C.3 1 UNK -0.0617
21 C14 5.3310 -0.4103 -0.0256 C.2 1 UNK 0.4096
22 C15 7.6435 -0.9445 0.1032 C.3 1 UNK 0.0833
23 H 1.8623 -0.5359 2.1122 H 1 UNK 0.3128
24 H1 3.0724 0.6789 -1.5922 H 1 UNK 0.3128
25 H2 4.1976 -0.8245 1.6119 H 1 UNK 0.1652
26 H3 -0.9347 0.1197 1.9160 H 1 UNK 0.0668
27 H4 0.5481 1.5722 -2.5316 H 1 UNK 0.0661
28 H5 -1.7855 1.7915 -1.8668 H 1 UNK 0.0626
29 H6 -2.4469 -1.2180 -0.7347 H 1 UNK 0.0625
30 H7 -5.5178 1.0599 0.9875 H 1 UNK 0.0625
31 H8 -4.0263 -3.0165 -1.1843 H 1 UNK 0.0618
32 H9 -7.1045 -0.7331 0.5420 H 1 UNK 0.0618
33 H10 -6.3542 -2.7694 -0.5445 H 1 UNK 0.0618
34 H11 8.3597 -1.3627 0.7793 H 1 UNK 0.0661
35 H12 7.9335 0.0536 -0.1511 H 1 UNK 0.0661
36 H13 7.6005 -1.5405 -0.7844 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 14 2
2 2 21 1
3 2 22 1
4 3 21 2
5 4 7 1
6 4 13 1
7 5 8 1
8 5 13 1
9 6 13 1
10 6 21 am
11 7 8 1
12 7 10 1
13 8 11 1
14 9 10 1
15 9 12 1
16 9 14 1
17 11 12 1
18 14 15 1
19 15 16 1
20 15 17 1
21 16 18 1
22 17 19 1
23 18 20 1
24 19 20 1
25 4 23 1
26 5 24 1
27 6 25 1
28 10 26 1
29 11 27 1
30 12 28 1
31 16 29 1
32 17 30 1
33 18 31 1
34 19 32 1
35 20 33 1
36 22 34 1
37 22 35 1
38 22 36 1
@<TRIPOS>MOLECULE
FDBD00509
160 165 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 16.1413 -6.0996 0.8892 O.2 1 UNK -0.2735
2 O1 18.5961 -6.3353 -0.8828 O.2 1 UNK -0.2738
3 O2 14.3166 -5.0400 -1.0293 O.2 1 UNK -0.2738
4 O3 23.3449 -6.1793 -0.1060 O.2 1 UNK -0.2743
5 O4 10.5776 -2.9120 1.0977 O.2 1 UNK -0.2741
6 O5 0.5530 10.6915 1.7759 O.2 1 UNK -0.2738
7 O6 -2.0079 14.0596 0.6696 O.2 1 UNK -0.2758
8 O7 0.7566 6.4647 -0.0541 O.2 1 UNK -0.2738
9 O8 5.3479 5.3156 0.9177 O.2 1 UNK -0.2738
10 O9 9.8171 0.2174 1.4673 O.2 1 UNK -0.2738
11 O10 5.7633 1.6758 -0.6437 O.2 1 UNK -0.2737
12 O11 4.3929 0.7405 2.3489 O.3 1 UNK -0.3927
13 O12 11.5702 6.0217 0.0445 O.3 1 UNK -0.5068
14 N 17.0922 -8.0926 0.4258 N.am 1 UNK -0.2884
15 N1 13.6301 -6.8458 0.1614 N.am 1 UNK -0.3025
16 N2 20.3287 -6.3909 0.5734 N.am 1 UNK -0.3052
17 N3 12.3427 -3.4480 -0.2218 N.am 1 UNK -0.3027
18 N4 12.5127 -9.5554 -0.6342 N.pl3 1 UNK -0.1138
19 N5 22.7674 -4.4558 1.2289 N.am 1 UNK -0.3280
20 N6 -1.7499 11.8715 1.2474 N.am 1 UNK -0.3040
21 N7 0.3143 9.0434 0.2410 N.am 1 UNK -0.3021
22 N8 10.3364 -0.6330 -0.5650 N.am 1 UNK -0.3052
23 N9 2.9733 6.5310 0.3942 N.am 1 UNK -0.3022
24 N10 4.4229 3.2479 1.0148 N.am 1 UNK -0.3006
25 N11 7.5387 1.3502 0.7238 N.am 1 UNK -0.3021
26 N12 12.4052 -9.9998 1.5583 N.pl3 1 UNK -0.2893
27 N13 14.1794 -10.7030 0.3760 N.pl3 1 UNK -0.2893
28 N14 2.7104 1.0997 -1.9292 N.4 1 UNK -0.3604
29 N15 1.5288 11.5119 -1.1686 N.4 1 UNK -0.3481
30 N16 2.6279 12.8723 0.0801 N.3 1 UNK -0.2440
31 C 18.3565 -7.7176 1.0250 C.3 1 UNK 0.1023
32 C1 19.1133 -9.0604 1.0420 C.3 1 UNK -0.0243
33 C2 18.3233 -10.0518 0.1591 C.3 1 UNK -0.0350
34 C3 16.9524 -9.4162 -0.1442 C.3 1 UNK 0.0156
35 C4 16.0622 -7.2182 0.4066 C.2 1 UNK 0.2365
36 C5 14.7718 -7.6566 -0.2328 C.3 1 UNK 0.0997
37 C6 19.1024 -6.7505 0.1479 C.2 1 UNK 0.2340
38 C7 14.9092 -7.7865 -1.7637 C.3 1 UNK -0.0230
39 C8 13.5674 -8.2138 -2.3911 C.3 1 UNK -0.0165
40 C9 12.2615 -4.8556 0.1267 C.3 1 UNK 0.0996
41 C10 13.5013 -5.5866 -0.3033 C.2 1 UNK 0.2340
42 C11 11.0380 -5.4986 -0.5546 C.3 1 UNK -0.0236
43 C12 13.1835 -9.6297 -1.9198 C.3 1 UNK 0.1048
44 C13 21.1020 -5.4580 -0.2249 C.3 1 UNK 0.0879
45 C14 10.1265 -6.1479 0.5037 C.3 1 UNK -0.0446
46 C15 8.8326 -6.6355 -0.1733 C.3 1 UNK -0.0626
47 C16 10.8418 -7.3478 1.1530 C.3 1 UNK -0.0626
48 C17 22.5043 -5.3968 0.3048 C.2 1 UNK 0.2277
49 C18 11.4596 -2.5862 0.3190 C.2 1 UNK 0.2308
50 C19 -1.5136 10.5815 0.6297 C.3 1 UNK 0.0998
51 C20 -1.6039 10.8854 -0.8824 C.3 1 UNK -0.0177
52 C21 11.6063 -1.1488 -0.0873 C.3 1 UNK 0.0882
53 C22 -1.6643 12.4193 -1.0360 C.3 1 UNK 0.0261
54 C23 1.6815 8.5862 0.4236 C.3 1 UNK 0.1048
55 C24 3.0987 5.0964 0.2103 C.3 1 UNK 0.1034
56 C25 13.0351 -10.0863 0.4247 C.cat 1 UNK 0.3765
57 C26 -0.1208 10.1102 0.9400 C.2 1 UNK 0.2340
58 C27 2.9519 4.7209 -1.2765 C.3 1 UNK 0.0013
59 C28 -1.8258 12.8894 0.3771 C.2 1 UNK 0.2137
60 C29 2.5989 9.2839 -0.6012 C.3 1 UNK 0.0160
61 C30 1.7609 7.0975 0.2326 C.2 1 UNK 0.2343
62 C31 2.6220 3.2369 -1.3856 C.3 1 UNK -0.0201
63 C32 8.2533 0.5703 -0.2748 C.3 1 UNK 0.1034
64 C33 4.3984 4.5676 0.7462 C.2 1 UNK 0.2343
65 C34 9.5389 0.0336 0.2928 C.2 1 UNK 0.2341
66 C35 1.5557 2.5883 -0.7691 C.3 1 UNK 0.0029
67 C36 5.6500 2.6492 1.5085 C.3 1 UNK 0.1226
68 C37 2.4400 10.7964 -0.4886 C.3 1 UNK 0.0375
69 C38 8.5567 1.4347 -1.5164 C.3 1 UNK -0.0007
70 C39 1.6365 1.2510 -1.1325 C.3 1 UNK 0.0467
71 C40 3.3348 2.2827 -2.1166 C.3 1 UNK 0.0060
72 C41 6.3207 1.8463 0.4288 C.2 1 UNK 0.2362
73 C42 5.3371 1.7496 2.7196 C.3 1 UNK 0.0711
74 C43 0.5470 3.0705 0.0645 C.3 1 UNK -0.0523
75 C44 9.3623 2.6646 -1.1117 C.3 1 UNK -0.0449
76 C45 0.7016 0.3174 -0.6854 C.3 1 UNK -0.0378
77 C46 3.1756 11.6638 0.3160 C.3 1 UNK 0.0485
78 C47 -0.3963 2.1398 0.5156 C.3 1 UNK -0.0611
79 C48 -0.3219 0.7908 0.1442 C.3 1 UNK -0.0598
80 C49 1.6237 12.8077 -0.8173 C.3 1 UNK 0.0935
81 C50 8.7017 3.8367 -0.7352 C.3 1 UNK -0.0551
82 C51 10.7584 2.6156 -1.1166 C.3 1 UNK -0.0551
83 C52 9.4401 4.9579 -0.3481 C.3 1 UNK -0.0199
84 C53 11.4960 3.7372 -0.7289 C.3 1 UNK -0.0199
85 C54 10.8363 4.9072 -0.3436 C.3 1 UNK 0.1169
86 H 4.2016 0.1791 3.1164 H 1 UNK 0.2095
87 H1 11.1286 6.8067 0.3030 H 1 UNK 0.2921
88 H2 12.9501 -7.2172 0.7687 H 1 UNK 0.1495
89 H3 20.6942 -6.7549 1.4119 H 1 UNK 0.1492
90 H4 13.0341 -3.1278 -0.8452 H 1 UNK 0.1495
91 H5 23.6731 -4.3763 1.6065 H 1 UNK 0.1450
92 H6 22.0543 -3.8464 1.5278 H 1 UNK 0.1450
93 H7 -1.8462 11.9901 2.2200 H 1 UNK 0.1494
94 H8 -0.2867 8.5795 -0.3857 H 1 UNK 0.1495
95 H9 10.0620 -0.7680 -1.5008 H 1 UNK 0.1492
96 H10 3.7566 7.0781 0.6317 H 1 UNK 0.1495
97 H11 3.6190 2.6963 0.8781 H 1 UNK 0.1496
98 H12 7.9411 1.5142 1.6072 H 1 UNK 0.1495
99 H13 11.5386 -9.5351 1.6057 H 1 UNK 0.2546
100 H14 12.7947 -10.3989 2.3696 H 1 UNK 0.2546
101 H15 14.6644 -10.7740 -0.4778 H 1 UNK 0.2546
102 H16 14.5604 -11.0988 1.1929 H 1 UNK 0.2546
103 H17 3.0009 0.2447 -2.3214 H 1 UNK 0.1653
104 H18 0.8906 11.1453 -1.8225 H 1 UNK 0.1665
105 H19 18.2460 -7.2464 1.9793 H 1 UNK 0.0597
106 H20 19.1746 -9.4322 2.0434 H 1 UNK 0.0288
107 H21 20.1087 -8.9359 0.6698 H 1 UNK 0.0288
108 H22 18.1893 -10.9770 0.6797 H 1 UNK 0.0281
109 H23 18.8537 -10.2515 -0.7485 H 1 UNK 0.0281
110 H24 16.7727 -9.3672 -1.1979 H 1 UNK 0.0465
111 H25 16.1269 -9.9687 0.2536 H 1 UNK 0.0465
112 H26 14.5651 -8.6353 0.1471 H 1 UNK 0.0594
113 H27 15.6535 -8.5213 -1.9895 H 1 UNK 0.0289
114 H28 15.1938 -6.8375 -2.1677 H 1 UNK 0.0289
115 H29 13.6589 -8.2093 -3.4572 H 1 UNK 0.0298
116 H30 12.8060 -7.5269 -2.0857 H 1 UNK 0.0298
117 H31 12.1656 -4.9273 1.1900 H 1 UNK 0.0594
118 H32 11.3689 -6.2467 -1.2443 H 1 UNK 0.0290
119 H33 10.4883 -4.7426 -1.0754 H 1 UNK 0.0290
120 H34 12.5278 -10.0772 -2.6372 H 1 UNK 0.0693
121 H35 14.0694 -10.2218 -1.8222 H 1 UNK 0.0693
122 H36 20.6567 -4.4866 -0.1709 H 1 UNK 0.0558
123 H37 21.1174 -5.7846 -1.2437 H 1 UNK 0.0558
124 H38 9.8955 -5.4260 1.2590 H 1 UNK 0.0296
125 H39 9.0739 -7.3564 -0.9263 H 1 UNK 0.0232
126 H40 8.3303 -5.8045 -0.6229 H 1 UNK 0.0232
127 H41 8.1944 -7.0845 0.5588 H 1 UNK 0.0232
128 H42 11.0752 -8.0731 0.4017 H 1 UNK 0.0232
129 H43 10.2020 -7.7892 1.8883 H 1 UNK 0.0232
130 H44 11.7450 -7.0146 1.6199 H 1 UNK 0.0232
131 H45 -2.1984 9.8311 0.9657 H 1 UNK 0.0595
132 H46 -2.4859 10.4407 -1.2938 H 1 UNK 0.0292
133 H47 -0.7587 10.4844 -1.4018 H 1 UNK 0.0292
134 H48 11.9271 -0.5737 0.7561 H 1 UNK 0.0558
135 H49 12.3300 -1.0790 -0.8723 H 1 UNK 0.0558
136 H50 -2.4987 12.7136 -1.6376 H 1 UNK 0.0359
137 H51 -0.8046 12.8300 -1.5230 H 1 UNK 0.0359
138 H52 1.9989 8.8281 1.4164 H 1 UNK 0.0598
139 H53 2.3068 4.6419 0.7682 H 1 UNK 0.0598
140 H54 3.8691 4.9227 -1.7893 H 1 UNK 0.0337
141 H55 2.1669 5.2982 -1.7184 H 1 UNK 0.0337
142 H56 2.3314 8.9709 -1.5888 H 1 UNK 0.0351
143 H57 3.6165 9.0192 -0.4032 H 1 UNK 0.0351
144 H58 7.6312 -0.2513 -0.5627 H 1 UNK 0.0598
145 H59 6.3165 3.4302 1.8098 H 1 UNK 0.0618
146 H60 7.6364 1.7458 -1.9650 H 1 UNK 0.0336
147 H61 9.1246 0.8575 -2.2159 H 1 UNK 0.0336
148 H62 4.1767 2.4498 -2.6896 H 1 UNK 0.0810
149 H63 6.2392 1.2838 3.0574 H 1 UNK 0.0580
150 H64 4.9220 2.3479 3.5035 H 1 UNK 0.0580
151 H65 0.4984 4.0651 0.3356 H 1 UNK 0.0624
152 H66 0.7617 -0.6772 -0.9540 H 1 UNK 0.0638
153 H67 3.9591 11.4339 0.9471 H 1 UNK 0.0848
154 H68 -1.1611 2.4532 1.1335 H 1 UNK 0.0618
155 H69 -1.0371 0.1319 0.4897 H 1 UNK 0.0618
156 H70 1.0469 13.5903 -1.1634 H 1 UNK 0.1027
157 H71 7.6704 3.8743 -0.7430 H 1 UNK 0.0621
158 H72 11.2442 1.7524 -1.4061 H 1 UNK 0.0621
159 H73 8.9542 5.8234 -0.0655 H 1 UNK 0.0654
160 H74 12.5274 3.7015 -0.7271 H 1 UNK 0.0654
@<TRIPOS>BOND
1 35 1 2
2 37 2 2
3 41 3 2
4 48 4 2
5 49 5 2
6 57 6 2
7 59 7 2
8 61 8 2
9 64 9 2
10 65 10 2
11 72 11 2
12 73 12 1
13 85 13 1
14 14 31 1
15 14 34 1
16 35 14 am
17 15 36 1
18 41 15 am
19 37 16 am
20 16 44 1
21 17 40 1
22 49 17 am
23 43 18 1
24 18 56 2
25 48 19 am
26 50 20 1
27 20 59 am
28 54 21 1
29 21 57 am
30 22 52 1
31 65 22 am
32 55 23 1
33 23 61 am
34 24 64 am
35 67 24 1
36 63 25 1
37 25 72 am
38 56 26 1
39 56 27 1
40 28 70 1
41 71 28 1
42 68 29 1
43 29 80 1
44 77 30 1
45 30 80 1
46 31 32 1
47 31 37 1
48 33 32 1
49 34 33 1
50 36 35 1
51 36 38 1
52 38 39 1
53 39 43 1
54 40 41 1
55 40 42 1
56 42 45 1
57 44 48 1
58 45 46 1
59 45 47 1
60 52 49 1
61 50 51 1
62 57 50 1
63 51 53 1
64 53 59 1
65 54 60 1
66 61 54 1
67 55 58 1
68 64 55 1
69 58 62 1
70 60 68 1
71 62 66 1
72 62 71 1
73 63 65 1
74 69 63 1
75 66 70 1
76 66 74 1
77 72 67 1
78 67 73 1
79 68 77 1
80 75 69 1
81 70 76 1
82 74 78 1
83 81 75 1
84 75 82 1
85 76 79 1
86 78 79 1
87 83 81 1
88 82 84 1
89 83 85 1
90 84 85 1
91 12 86 1
92 13 87 1
93 15 88 1
94 16 89 1
95 17 90 1
96 19 91 1
97 19 92 1
98 20 93 1
99 21 94 1
100 22 95 1
101 23 96 1
102 24 97 1
103 25 98 1
104 26 99 1
105 26 100 1
106 27 101 1
107 27 102 1
108 28 103 1
109 29 104 1
110 31 105 1
111 32 106 1
112 32 107 1
113 33 108 1
114 33 109 1
115 34 110 1
116 34 111 1
117 36 112 1
118 38 113 1
119 38 114 1
120 39 115 1
121 39 116 1
122 40 117 1
123 42 118 1
124 42 119 1
125 43 120 1
126 43 121 1
127 44 122 1
128 44 123 1
129 45 124 1
130 46 125 1
131 46 126 1
132 46 127 1
133 47 128 1
134 47 129 1
135 47 130 1
136 50 131 1
137 51 132 1
138 51 133 1
139 52 134 1
140 52 135 1
141 53 136 1
142 53 137 1
143 54 138 1
144 55 139 1
145 58 140 1
146 58 141 1
147 60 142 1
148 60 143 1
149 63 144 1
150 67 145 1
151 69 146 1
152 69 147 1
153 71 148 1
154 73 149 1
155 73 150 1
156 74 151 1
157 76 152 1
158 77 153 1
159 78 154 1
160 79 155 1
161 80 156 1
162 81 157 1
163 82 158 1
164 83 159 1
165 84 160 1
@<TRIPOS>MOLECULE
FDBD00510
49 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.1684 -2.3843 -0.6748 O.2 1 UNK -0.2919
2 O1 4.2527 0.3795 0.9469 O.3 1 UNK -0.4920
3 N -4.5821 -0.0368 0.1550 N.4 1 UNK 0.2355
4 C -5.8826 -0.6833 -0.0701 C.3 1 UNK -0.0319
5 C1 -4.4714 1.2140 -0.6088 C.3 1 UNK -0.0319
6 C2 -7.0344 0.2378 0.3356 C.3 1 UNK -0.0123
7 C3 -5.5770 2.1969 -0.2210 C.3 1 UNK -0.0123
8 C4 -6.9580 1.5746 -0.3930 C.3 1 UNK -0.0434
9 C5 -3.4912 -0.9469 -0.1930 C.3 1 UNK -0.0247
10 C6 -2.1336 -0.3378 0.1571 C.3 1 UNK 0.0506
11 C7 -0.9834 -1.2776 -0.1735 C.2 1 UNK 0.1682
12 C8 0.4114 -0.8364 0.1238 C.ar 1 UNK 0.0178
13 C9 0.6035 0.4049 0.6859 C.ar 1 UNK -0.0478
14 C10 1.4505 -1.6876 -0.1749 C.ar 1 UNK -0.0478
15 C11 6.4166 0.8954 0.0485 C.3 1 UNK -0.0189
16 C12 2.9815 -0.0223 0.6735 C.ar 1 UNK 0.1205
17 C13 1.9065 0.8176 0.9645 C.ar 1 UNK -0.0193
18 C14 2.7534 -1.2749 0.1037 C.ar 1 UNK -0.0193
19 C15 5.2884 -0.1247 0.1051 C.3 1 UNK 0.0896
20 C16 7.5563 0.4259 -0.8512 C.3 1 UNK -0.0528
21 C17 8.6614 1.4662 -0.9391 C.3 1 UNK -0.0652
22 H -4.5127 0.1930 1.1464 H 1 UNK 0.2033
23 H1 -5.9318 -1.5806 0.5108 H 1 UNK 0.0814
24 H2 -5.9758 -0.9041 -1.1129 H 1 UNK 0.0814
25 H3 -4.5503 0.9938 -1.6529 H 1 UNK 0.0814
26 H4 -3.5255 1.6633 -0.3891 H 1 UNK 0.0814
27 H5 -6.9861 0.4124 1.3901 H 1 UNK 0.0317
28 H6 -7.9559 -0.2380 0.0723 H 1 UNK 0.0317
29 H7 -5.5059 3.0645 -0.8432 H 1 UNK 0.0317
30 H8 -5.4504 2.4578 0.8090 H 1 UNK 0.0317
31 H9 -7.6957 2.2375 0.0087 H 1 UNK 0.0269
32 H10 -7.1375 1.4120 -1.4352 H 1 UNK 0.0269
33 H11 -3.5242 -1.1464 -1.2437 H 1 UNK 0.0819
34 H12 -3.6120 -1.8515 0.3655 H 1 UNK 0.0819
35 H13 -2.1122 -0.1212 1.2047 H 1 UNK 0.0398
36 H14 -2.0109 0.5515 -0.4252 H 1 UNK 0.0398
37 H15 -0.1996 1.0176 0.8969 H 1 UNK 0.0626
38 H16 1.2696 -2.6121 -0.5963 H 1 UNK 0.0626
39 H17 6.7957 1.0485 1.0373 H 1 UNK 0.0298
40 H18 6.0244 1.8049 -0.3565 H 1 UNK 0.0298
41 H19 2.0752 1.7444 1.3859 H 1 UNK 0.0654
42 H20 3.5487 -1.8963 -0.1117 H 1 UNK 0.0654
43 H21 4.9031 -0.2894 -0.8794 H 1 UNK 0.0696
44 H22 5.6555 -1.0506 0.4961 H 1 UNK 0.0696
45 H23 7.1717 0.2434 -1.8329 H 1 UNK 0.0264
46 H24 7.9690 -0.4677 -0.4316 H 1 UNK 0.0264
47 H25 8.2685 2.3694 -1.3571 H 1 UNK 0.0230
48 H26 9.4492 1.0979 -1.5624 H 1 UNK 0.0230
49 H27 9.0442 1.6635 0.0404 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 11 2
2 2 16 1
3 2 19 1
4 3 4 1
5 3 5 1
6 3 9 1
7 4 6 1
8 5 7 1
9 6 8 1
10 7 8 1
11 9 10 1
12 10 11 1
13 11 12 1
14 12 13 ar
15 12 14 ar
16 13 17 ar
17 14 18 ar
18 15 19 1
19 15 20 1
20 16 17 ar
21 16 18 ar
22 20 21 1
23 3 22 1
24 4 23 1
25 4 24 1
26 5 25 1
27 5 26 1
28 6 27 1
29 6 28 1
30 7 29 1
31 7 30 1
32 8 31 1
33 8 32 1
34 9 33 1
35 9 34 1
36 10 35 1
37 10 36 1
38 13 37 1
39 14 38 1
40 15 39 1
41 15 40 1
42 17 41 1
43 18 42 1
44 19 43 1
45 19 44 1
46 20 45 1
47 20 46 1
48 21 47 1
49 21 48 1
50 21 49 1
@<TRIPOS>MOLECULE
FDBD00511
140 141 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 3.3097 7.4372 0.2622 O.3 1 UNK -0.3428
2 O1 1.8602 6.0545 -0.9968 O.3 1 UNK -0.3411
3 O2 0.2695 8.2883 -1.6353 O.3 1 UNK -0.3812
4 O3 3.1693 11.0245 1.1121 O.3 1 UNK -0.3835
5 O4 5.0049 5.8280 -1.2388 O.3 1 UNK -0.3910
6 O5 4.1265 1.8220 -1.8454 O.3 1 UNK -0.3906
7 O6 11.9542 -7.7712 -0.3307 O.3 1 UNK -0.4612
8 O7 5.8742 -4.8656 1.6952 O.3 1 UNK -0.3892
9 O8 5.1641 -3.3792 -0.6648 O.3 1 UNK -0.3888
10 O9 10.2625 -3.4348 -0.9945 O.3 1 UNK -0.3917
11 O10 5.8578 3.4557 1.6351 O.co2 1 UNK -0.5494
12 O11 13.9679 -3.0312 0.8182 O.3 1 UNK -0.3916
13 O12 8.3295 -10.0299 -0.7010 O.3 1 UNK -0.3908
14 O13 7.4000 4.3967 0.3404 O.co2 1 UNK -0.5494
15 O14 4.1707 -0.4766 0.0743 O.2 1 UNK -0.2972
16 O15 15.4412 -5.1818 -0.4589 O.3 1 UNK -0.3912
17 O16 12.4557 -7.8872 -2.5348 O.2 1 UNK -0.2507
18 N 1.4721 10.9081 -1.2467 N.4 1 UNK 0.2246
19 C 1.7068 9.7638 -0.3542 C.3 1 UNK 0.0359
20 C1 1.6066 8.4519 -1.1552 C.3 1 UNK 0.1506
21 C2 3.1119 9.8716 0.2675 C.3 1 UNK 0.1258
22 C3 1.9770 7.2668 -0.2406 C.3 1 UNK 0.1913
23 C4 3.3977 8.6010 1.0939 C.3 1 UNK 0.0902
24 C5 2.0119 4.9039 -0.1554 C.3 1 UNK 0.0826
25 C6 3.4771 4.7013 0.2856 C.3 1 UNK 0.0039
26 C7 4.3960 4.5679 -0.9461 C.3 1 UNK 0.0681
27 C8 5.4814 3.4958 -0.7151 C.3 1 UNK 0.0509
28 C9 4.8172 8.6806 1.6857 C.3 1 UNK -0.0359
29 C10 4.8478 2.0907 -0.6396 C.3 1 UNK 0.0721
30 C11 5.9455 1.0220 -0.4569 C.3 1 UNK 0.0326
31 C12 1.5531 3.6850 -0.9024 C.2 1 UNK -0.0555
32 C13 6.5837 -3.6882 1.3041 C.3 1 UNK 0.0815
33 C14 5.6405 -2.7474 0.5271 C.3 1 UNK 0.0877
34 C15 7.8078 -4.0812 0.4541 C.3 1 UNK -0.0221
35 C16 9.0808 -3.5329 1.1257 C.3 1 UNK -0.0244
36 C17 10.3335 -3.9573 0.3356 C.3 1 UNK 0.0577
37 C18 6.3537 -1.4253 0.1779 C.3 1 UNK 0.0344
38 C19 9.8396 -8.5525 0.5543 C.3 1 UNK 0.0196
39 C20 11.5823 -3.4006 1.0479 C.3 1 UNK -0.0006
40 C21 6.2978 3.8112 0.5084 C.2 1 UNK 0.0497
41 C22 5.3730 -0.3094 -0.0565 C.2 1 UNK 0.1383
42 C23 12.8578 -3.7293 0.2481 C.3 1 UNK 0.0599
43 C24 8.3843 -8.9054 0.1833 C.3 1 UNK 0.0671
44 C25 10.6202 -8.1390 -0.7090 C.3 1 UNK 0.1052
45 C26 13.1271 -5.2451 0.2863 C.3 1 UNK -0.0001
46 C27 7.5207 -9.1320 1.4408 C.3 1 UNK 0.0010
47 C28 14.1305 -5.6239 -0.8210 C.3 1 UNK 0.0676
48 C29 10.5379 -9.7525 1.2242 C.3 1 UNK -0.0567
49 C30 1.5750 2.4817 -0.3249 C.2 1 UNK -0.0633
50 C31 14.1496 -7.1498 -1.0413 C.3 1 UNK 0.0710
51 C32 9.9219 -6.9360 -1.3766 C.3 1 UNK -0.0274
52 C33 7.7119 -10.5494 2.0147 C.3 1 UNK -0.0566
53 C34 12.7713 -7.6374 -1.3812 C.2 1 UNK 0.3098
54 C35 6.0822 -8.9045 1.0852 C.2 1 UNK -0.0787
55 C36 1.1660 1.2668 -1.0409 C.2 1 UNK -0.0620
56 C37 5.4172 -7.8737 1.6098 C.2 1 UNK -0.0656
57 C38 1.3678 0.0637 -0.5004 C.2 1 UNK -0.0618
58 C39 4.0256 -7.5813 1.2435 C.2 1 UNK -0.0660
59 C40 0.9926 -1.1807 -1.1875 C.2 1 UNK -0.0618
60 C41 3.3866 -6.5317 1.7642 C.2 1 UNK -0.0837
61 C42 1.9844 -6.1938 1.3515 C.3 1 UNK -0.0310
62 C43 1.3280 -2.3863 -0.7210 C.2 1 UNK -0.0621
63 C44 2.0305 -5.0510 0.3198 C.3 1 UNK -0.0310
64 C45 2.1074 -2.5747 0.5133 C.2 1 UNK -0.0657
65 C46 2.4383 -3.7740 0.9979 C.2 1 UNK -0.0837
66 H 0.0388 9.0347 -2.2102 H 1 UNK 0.2103
67 H1 2.9888 11.8196 0.5866 H 1 UNK 0.2102
68 H2 4.3152 6.4948 -1.3823 H 1 UNK 0.2098
69 H3 3.4349 2.4917 -1.9645 H 1 UNK 0.2098
70 H4 5.1042 -4.6165 2.2300 H 1 UNK 0.2099
71 H5 4.7176 -4.2090 -0.4346 H 1 UNK 0.2099
72 H6 9.4757 -3.7875 -1.4388 H 1 UNK 0.2098
73 H7 13.7969 -2.0767 0.7934 H 1 UNK 0.2098
74 H8 8.8814 -9.8562 -1.4795 H 1 UNK 0.2098
75 H9 15.4317 -4.2219 -0.3197 H 1 UNK 0.2098
76 H10 0.5411 10.8341 -1.6568 H 1 UNK 0.1999
77 H11 2.1716 10.9093 -1.9891 H 1 UNK 0.1999
78 H12 1.5407 11.7749 -0.7134 H 1 UNK 0.1999
79 H13 0.9697 9.7673 0.4214 H 1 UNK 0.0904
80 H14 2.2798 8.4853 -1.9862 H 1 UNK 0.0702
81 H15 3.8462 9.9654 -0.5051 H 1 UNK 0.0677
82 H16 1.3150 7.2214 0.5988 H 1 UNK 0.0939
83 H17 2.6737 8.5330 1.8788 H 1 UNK 0.0622
84 H18 1.4205 5.0583 0.7228 H 1 UNK 0.0642
85 H19 3.5477 3.8118 0.8761 H 1 UNK 0.0318
86 H20 3.7871 5.5494 0.8596 H 1 UNK 0.0318
87 H21 3.7982 4.2620 -1.7791 H 1 UNK 0.0601
88 H22 6.1507 3.5029 -1.5499 H 1 UNK 0.0411
89 H23 5.5313 8.7482 0.8918 H 1 UNK 0.0255
90 H24 5.0113 7.8030 2.2663 H 1 UNK 0.0255
91 H25 4.8952 9.5459 2.3102 H 1 UNK 0.0255
92 H26 4.1803 2.0583 0.1960 H 1 UNK 0.0605
93 H27 6.6235 1.3494 0.3034 H 1 UNK 0.0367
94 H28 6.4463 0.8984 -1.3944 H 1 UNK 0.0367
95 H29 1.2169 3.7785 -1.8736 H 1 UNK 0.0598
96 H30 6.9320 -3.1679 2.1718 H 1 UNK 0.0619
97 H31 4.8027 -2.5276 1.1554 H 1 UNK 0.0623
98 H32 7.7120 -3.6650 -0.5270 H 1 UNK 0.0292
99 H33 7.8688 -5.1468 0.3788 H 1 UNK 0.0292
100 H34 9.1463 -3.9168 2.1223 H 1 UNK 0.0291
101 H35 9.0292 -2.4643 1.1445 H 1 UNK 0.0291
102 H36 10.3896 -5.0247 0.2874 H 1 UNK 0.0594
103 H37 6.9346 -1.5685 -0.7092 H 1 UNK 0.0368
104 H38 6.9766 -1.1539 1.0045 H 1 UNK 0.0368
105 H39 9.8219 -7.7359 1.2455 H 1 UNK 0.0359
106 H40 11.6557 -3.8384 2.0215 H 1 UNK 0.0315
107 H41 11.4890 -2.3375 1.1248 H 1 UNK 0.0315
108 H42 12.7246 -3.4242 -0.7688 H 1 UNK 0.0595
109 H43 7.9731 -8.0669 -0.3389 H 1 UNK 0.0603
110 H44 10.6511 -8.9551 -1.4004 H 1 UNK 0.0734
111 H45 12.2096 -5.7732 0.1304 H 1 UNK 0.0315
112 H46 13.5361 -5.5079 1.2395 H 1 UNK 0.0315
113 H47 7.8273 -8.4408 2.1978 H 1 UNK 0.0365
114 H48 13.8256 -5.1474 -1.7292 H 1 UNK 0.0599
115 H49 10.5623 -10.5770 0.5426 H 1 UNK 0.0234
116 H50 9.9983 -10.0333 2.1045 H 1 UNK 0.0234
117 H51 11.5378 -9.4802 1.4905 H 1 UNK 0.0234
118 H52 1.8891 2.4029 0.6550 H 1 UNK 0.0615
119 H53 14.4857 -7.6325 -0.1475 H 1 UNK 0.0403
120 H54 14.8123 -7.3794 -1.8494 H 1 UNK 0.0403
121 H55 9.8882 -6.1167 -0.6892 H 1 UNK 0.0265
122 H56 8.9254 -7.2106 -1.6533 H 1 UNK 0.0265
123 H57 10.4677 -6.6465 -2.2502 H 1 UNK 0.0265
124 H58 7.4149 -11.2729 1.2845 H 1 UNK 0.0236
125 H59 7.1118 -10.6624 2.8933 H 1 UNK 0.0236
126 H60 8.7417 -10.6970 2.2648 H 1 UNK 0.0236
127 H61 5.6053 -9.5467 0.4332 H 1 UNK 0.0576
128 H62 0.7196 1.3439 -1.9681 H 1 UNK 0.0617
129 H63 5.8944 -7.2645 2.2925 H 1 UNK 0.0614
130 H64 1.8029 0.0046 0.4335 H 1 UNK 0.0618
131 H65 3.5353 -8.1955 0.5746 H 1 UNK 0.0614
132 H66 0.4497 -1.1203 -2.0631 H 1 UNK 0.0618
133 H67 3.8654 -5.9422 2.4630 H 1 UNK 0.0572
134 H68 1.4230 -5.8826 2.2076 H 1 UNK 0.0310
135 H69 1.5160 -7.0536 0.9199 H 1 UNK 0.0310
136 H70 1.0280 -3.2212 -1.2483 H 1 UNK 0.0617
137 H71 1.0621 -4.9278 -0.1182 H 1 UNK 0.0310
138 H72 2.7416 -5.2903 -0.4431 H 1 UNK 0.0310
139 H73 2.4140 -1.7363 1.0310 H 1 UNK 0.0614
140 H74 2.9925 -3.8254 1.8670 H 1 UNK 0.0572
@<TRIPOS>BOND
1 22 1 1
2 1 23 1
3 2 22 1
4 24 2 1
5 26 5 1
6 29 6 1
7 7 44 1
8 53 7 1
9 32 8 1
10 33 9 1
11 36 10 1
12 40 11 ar
13 42 12 1
14 43 13 1
15 40 14 ar
16 41 15 2
17 47 16 1
18 53 17 2
19 19 18 1
20 20 19 1
21 19 21 1
22 20 3 1
23 22 20 1
24 21 4 1
25 23 21 1
26 23 28 1
27 25 24 1
28 24 31 1
29 26 25 1
30 27 26 1
31 29 27 1
32 27 40 1
33 30 29 1
34 41 30 1
35 31 49 2
36 32 33 1
37 34 32 1
38 33 37 1
39 35 34 1
40 36 35 1
41 39 36 1
42 37 41 1
43 38 43 1
44 44 38 1
45 38 48 1
46 42 39 1
47 45 42 1
48 43 46 1
49 44 51 1
50 47 45 1
51 46 52 1
52 46 54 1
53 50 47 1
54 49 55 1
55 50 53 1
56 54 56 2
57 55 57 2
58 56 58 1
59 57 59 1
60 58 60 2
61 59 62 2
62 60 61 1
63 61 63 1
64 62 64 1
65 63 65 1
66 64 65 2
67 3 66 1
68 4 67 1
69 5 68 1
70 6 69 1
71 8 70 1
72 9 71 1
73 10 72 1
74 12 73 1
75 13 74 1
76 16 75 1
77 18 76 1
78 18 77 1
79 18 78 1
80 19 79 1
81 20 80 1
82 21 81 1
83 22 82 1
84 23 83 1
85 24 84 1
86 25 85 1
87 25 86 1
88 26 87 1
89 27 88 1
90 28 89 1
91 28 90 1
92 28 91 1
93 29 92 1
94 30 93 1
95 30 94 1
96 31 95 1
97 32 96 1
98 33 97 1
99 34 98 1
100 34 99 1
101 35 100 1
102 35 101 1
103 36 102 1
104 37 103 1
105 37 104 1
106 38 105 1
107 39 106 1
108 39 107 1
109 42 108 1
110 43 109 1
111 44 110 1
112 45 111 1
113 45 112 1
114 46 113 1
115 47 114 1
116 48 115 1
117 48 116 1
118 48 117 1
119 49 118 1
120 50 119 1
121 50 120 1
122 51 121 1
123 51 122 1
124 51 123 1
125 52 124 1
126 52 125 1
127 52 126 1
128 54 127 1
129 55 128 1
130 56 129 1
131 57 130 1
132 58 131 1
133 59 132 1
134 60 133 1
135 61 134 1
136 61 135 1
137 62 136 1
138 63 137 1
139 63 138 1
140 64 139 1
141 65 140 1
@<TRIPOS>MOLECULE
FDBD00512
55 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.0187 0.5523 -1.0571 O.3 1 UNK -0.4525
2 O1 0.4712 2.6897 -0.3152 O.2 1 UNK -0.2508
3 N 0.7184 -3.5935 -1.0925 N.4 1 UNK 0.2312
4 C 0.2922 0.0398 0.2559 C.3 1 UNK 0.1496
5 C1 0.0829 -1.5282 0.1914 C.3 1 UNK 0.0407
6 C2 -0.7076 0.7172 1.2474 C.3 1 UNK 0.0172
7 C3 1.0082 -2.1776 -0.8750 C.3 1 UNK -0.0257
8 C4 1.7387 0.3765 0.6554 C.ar 1 UNK -0.0035
9 C5 0.2943 -2.2151 1.5553 C.3 1 UNK -0.0535
10 C6 -2.1774 0.4667 0.9689 C.ar 1 UNK -0.0432
11 C7 2.6884 0.4429 -0.3329 C.ar 1 UNK -0.0548
12 C8 2.0136 0.5945 1.9820 C.ar 1 UNK -0.0548
13 C9 0.1493 1.9032 -1.1952 C.2 1 UNK 0.3077
14 C10 1.5683 -4.1329 -2.1539 C.3 1 UNK -0.0433
15 C11 -0.6937 -3.7824 -1.4238 C.3 1 UNK -0.0433
16 C12 -2.8623 1.3365 0.1410 C.ar 1 UNK -0.0584
17 C13 -2.7951 -0.6252 1.5498 C.ar 1 UNK -0.0584
18 C14 4.0004 0.7478 0.0298 C.ar 1 UNK -0.0614
19 C15 3.3255 0.8996 2.3446 C.ar 1 UNK -0.0614
20 C16 -0.1700 2.2773 -2.6236 C.3 1 UNK 0.0421
21 C17 4.3189 0.9762 1.3685 C.ar 1 UNK -0.0617
22 C18 -4.2140 1.1061 -0.1153 C.ar 1 UNK -0.0615
23 C19 -4.1467 -0.8555 1.2933 C.ar 1 UNK -0.0615
24 C20 -4.8561 0.0102 0.4607 C.ar 1 UNK -0.0617
25 C21 -0.0663 3.7740 -2.8595 C.3 1 UNK -0.0552
26 H 0.9183 -4.0993 -0.2296 H 1 UNK 0.2028
27 H1 -0.9382 -1.6781 -0.0911 H 1 UNK 0.0392
28 H2 -0.5412 1.7736 1.2123 H 1 UNK 0.0355
29 H3 -0.5123 0.2802 2.2044 H 1 UNK 0.0355
30 H4 0.8803 -1.6567 -1.8009 H 1 UNK 0.0818
31 H5 2.0131 -2.1071 -0.5142 H 1 UNK 0.0818
32 H6 1.3092 -2.0834 1.8675 H 1 UNK 0.0236
33 H7 0.0816 -3.2599 1.4652 H 1 UNK 0.0236
34 H8 -0.3612 -1.7788 2.2798 H 1 UNK 0.0236
35 H9 2.4383 0.2716 -1.3194 H 1 UNK 0.0622
36 H10 1.2685 0.5342 2.6935 H 1 UNK 0.0622
37 H11 1.3711 -3.6126 -3.0678 H 1 UNK 0.0777
38 H12 1.3589 -5.1741 -2.2840 H 1 UNK 0.0777
39 H13 2.5966 -4.0066 -1.8863 H 1 UNK 0.0777
40 H14 -0.9212 -3.2575 -2.3280 H 1 UNK 0.0777
41 H15 -1.3005 -3.4026 -0.6286 H 1 UNK 0.0777
42 H16 -0.8923 -4.8253 -1.5572 H 1 UNK 0.0777
43 H17 -2.3802 2.1452 -0.2816 H 1 UNK 0.0620
44 H18 -2.2636 -1.2611 2.1647 H 1 UNK 0.0620
45 H19 4.7355 0.8044 -0.6924 H 1 UNK 0.0618
46 H20 3.5611 1.0686 3.3350 H 1 UNK 0.0618
47 H21 -1.1672 1.9610 -2.8484 H 1 UNK 0.0375
48 H22 0.5432 1.7938 -3.2579 H 1 UNK 0.0375
49 H23 5.2895 1.2019 1.6367 H 1 UNK 0.0618
50 H24 -4.7389 1.7466 -0.7312 H 1 UNK 0.0618
51 H25 -4.6219 -1.6664 1.7195 H 1 UNK 0.0618
52 H26 -5.8561 -0.1603 0.2710 H 1 UNK 0.0618
53 H27 -0.7710 4.2831 -2.2356 H 1 UNK 0.0235
54 H28 -0.2784 3.9888 -3.8860 H 1 UNK 0.0235
55 H29 0.9235 4.1046 -2.6230 H 1 UNK 0.0235
@<TRIPOS>BOND
1 1 4 1
2 1 13 1
3 2 13 2
4 3 7 1
5 3 14 1
6 3 15 1
7 4 5 1
8 4 6 1
9 4 8 1
10 5 7 1
11 5 9 1
12 6 10 1
13 8 11 ar
14 8 12 ar
15 10 16 ar
16 10 17 ar
17 11 18 ar
18 12 19 ar
19 13 20 1
20 16 22 ar
21 17 23 ar
22 18 21 ar
23 19 21 ar
24 20 25 1
25 22 24 ar
26 23 24 ar
27 3 26 1
28 5 27 1
29 6 28 1
30 6 29 1
31 7 30 1
32 7 31 1
33 9 32 1
34 9 33 1
35 9 34 1
36 11 35 1
37 12 36 1
38 14 37 1
39 14 38 1
40 14 39 1
41 15 40 1
42 15 41 1
43 15 42 1
44 16 43 1
45 17 44 1
46 18 45 1
47 19 46 1
48 20 47 1
49 20 48 1
50 21 49 1
51 22 50 1
52 23 51 1
53 24 52 1
54 25 53 1
55 25 54 1
56 25 55 1
@<TRIPOS>MOLECULE
FDBD00513
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 0.5311 -3.4877 0.0176 Cl 1 UNK -0.1036
2 Cl1 -2.2541 -2.8230 0.4328 Cl 1 UNK -0.1036
3 Cl2 -2.3723 -0.1497 -2.4626 Cl 1 UNK -0.0832
4 Cl3 5.1888 1.3987 0.0393 Cl 1 UNK -0.0835
5 C -0.3570 -0.8791 -0.2460 C.3 1 UNK 0.0405
6 C1 1.0213 -0.3139 -0.1756 C.ar 1 UNK -0.0373
7 C2 -1.4188 0.1927 0.0691 C.ar 1 UNK -0.0191
8 C3 -0.5794 -2.1942 0.5785 C.3 1 UNK 0.1186
9 C4 1.5362 0.4058 -1.2539 C.ar 1 UNK -0.0565
10 C5 1.7955 -0.5042 0.9690 C.ar 1 UNK -0.0565
11 C6 -2.3362 0.5501 -0.8851 C.ar 1 UNK 0.0448
12 C7 -1.3818 0.7451 1.3259 C.ar 1 UNK -0.0565
13 C8 2.8251 0.9348 -1.1878 C.ar 1 UNK -0.0431
14 C9 3.0843 0.0250 1.0352 C.ar 1 UNK -0.0431
15 C10 -3.2805 1.5251 -0.5635 C.ar 1 UNK -0.0431
16 C11 -2.3263 1.7200 1.6476 C.ar 1 UNK -0.0614
17 C12 3.5993 0.7444 -0.0432 C.ar 1 UNK 0.0410
18 C13 -3.2754 2.1101 0.7028 C.ar 1 UNK -0.0604
19 H -0.4793 -1.1875 -1.2633 H 1 UNK 0.0424
20 H1 -0.3879 -1.9363 1.5991 H 1 UNK 0.0643
21 H2 0.9634 0.5469 -2.1007 H 1 UNK 0.0621
22 H3 1.4147 -1.0366 1.7669 H 1 UNK 0.0621
23 H4 -0.6735 0.4467 2.0146 H 1 UNK 0.0621
24 H5 3.2060 1.4671 -1.9857 H 1 UNK 0.0632
25 H6 3.6569 -0.1157 1.8821 H 1 UNK 0.0632
26 H7 -3.9829 1.8136 -1.2624 H 1 UNK 0.0632
27 H8 -2.3228 2.1526 2.5846 H 1 UNK 0.0618
28 H9 -3.9739 2.8316 0.9407 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 8 1
2 2 8 1
3 3 11 1
4 4 17 1
5 5 6 1
6 5 7 1
7 5 8 1
8 6 9 ar
9 6 10 ar
10 7 11 ar
11 7 12 ar
12 9 13 ar
13 10 14 ar
14 11 15 ar
15 12 16 ar
16 13 17 ar
17 14 17 ar
18 15 18 ar
19 16 18 ar
20 5 19 1
21 8 20 1
22 9 21 1
23 10 22 1
24 12 23 1
25 13 24 1
26 14 25 1
27 15 26 1
28 16 27 1
29 18 28 1
@<TRIPOS>MOLECULE
FDBD00514
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.7216 -0.8718 0.9826 O.3 1 UNK -0.3069
2 O1 4.0480 1.8242 0.1922 O.3 1 UNK -0.3921
3 O2 -1.5970 -2.7199 0.3146 O.2 1 UNK -0.1526
4 O3 -3.9402 1.2301 0.0779 O.2 1 UNK -0.2140
5 N -0.4100 -0.7407 -0.0262 N.am 1 UNK -0.0455
6 N1 -2.7532 -0.7429 0.1938 N.am 1 UNK -0.0486
7 C 0.8947 -1.3907 -0.0732 C.3 1 UNK 0.2886
8 C1 2.8840 -0.2528 0.3891 C.3 1 UNK 0.1070
9 C2 1.5881 -1.0646 -1.3409 C.2 1 UNK 0.0113
10 C3 2.7219 -0.4182 -1.0798 C.2 1 UNK -0.0484
11 C4 2.9388 1.2032 0.8204 C.3 1 UNK 0.0742
12 C5 -0.4511 0.6297 -0.1814 C.2 1 UNK 0.1892
13 C6 -1.5740 -1.4959 0.1704 C.2 1 UNK 0.6668
14 C7 -1.5812 1.3472 -0.1585 C.2 1 UNK 0.1266
15 C8 -2.8684 0.6311 0.0458 C.2 1 UNK 0.4229
16 C9 -1.6219 2.8321 -0.3268 C.3 1 UNK -0.0243
17 H 4.0924 2.7552 0.4610 H 1 UNK 0.2095
18 H1 -3.5908 -1.2421 0.3299 H 1 UNK 0.4575
19 H2 0.7420 -2.4458 0.0186 H 1 UNK 0.1463
20 H3 3.8087 -0.6937 0.6979 H 1 UNK 0.0666
21 H4 1.2440 -1.3027 -2.2843 H 1 UNK 0.0662
22 H5 3.3895 -0.0817 -1.7912 H 1 UNK 0.0598
23 H6 2.0364 1.6989 0.5289 H 1 UNK 0.0586
24 H7 3.0422 1.2639 1.8837 H 1 UNK 0.0586
25 H8 0.4402 1.1302 -0.3232 H 1 UNK 0.1379
26 H9 -0.6276 3.2029 -0.4635 H 1 UNK 0.0283
27 H10 -2.0522 3.2782 0.5454 H 1 UNK 0.0283
28 H11 -2.2150 3.0779 -1.1828 H 1 UNK 0.0283
@<TRIPOS>BOND
1 1 7 1
2 1 8 1
3 2 11 1
4 3 13 2
5 4 15 2
6 5 7 1
7 5 12 1
8 5 13 am
9 6 13 am
10 6 15 am
11 7 9 1
12 8 10 1
13 8 11 1
14 9 10 2
15 12 14 2
16 14 15 1
17 14 16 1
18 2 17 1
19 6 18 1
20 7 19 1
21 8 20 1
22 9 21 1
23 10 22 1
24 11 23 1
25 11 24 1
26 12 25 1
27 16 26 1
28 16 27 1
29 16 28 1
@<TRIPOS>MOLECULE
FDBD00515
56 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.2605 2.3727 0.5719 O.2 1 UNK -0.2654
2 O1 3.4107 0.1935 3.2949 O.2 1 UNK -0.2790
3 O2 -3.6822 0.9490 -2.3310 O.2 1 UNK -0.2702
4 O3 -7.7095 2.6625 0.1695 O.co2 1 UNK -0.5479
5 O4 -5.9769 2.3497 1.6014 O.co2 1 UNK -0.5479
6 O5 -8.0624 -2.9867 0.9009 O.co2 1 UNK -0.5498
7 O6 -8.3143 -2.3731 -1.2688 O.co2 1 UNK -0.5498
8 N 4.4908 -0.3413 1.2786 N.am 1 UNK -0.2570
9 N1 5.4162 -2.2312 -0.5260 N.pl3 1 UNK -0.2881
10 N2 1.4958 -0.6785 0.9760 N.pl3 1 UNK -0.3420
11 N3 6.7933 -0.5490 -1.5485 N.ar 1 UNK -0.1617
12 N4 6.9827 1.6471 -0.7325 N.ar 1 UNK -0.2540
13 N5 -4.5828 0.9145 -0.1945 N.am 1 UNK -0.3034
14 N6 8.4131 0.8342 -2.4139 N.pl3 1 UNK -0.2898
15 C 3.7334 -1.6070 1.1125 C.3 1 UNK 0.0622
16 C1 4.6299 -2.7290 0.5775 C.3 1 UNK 0.0348
17 C2 2.5011 -1.3821 0.2284 C.3 1 UNK 0.0296
18 C3 5.4204 0.0013 0.2847 C.ar 1 UNK 0.1900
19 C4 5.8627 -0.9252 -0.6046 C.ar 1 UNK 0.2993
20 C5 5.8798 1.4347 0.0790 C.ar 1 UNK 0.2839
21 C6 4.2198 0.4359 2.4036 C.2 1 UNK 0.2074
22 C7 0.2555 -0.3199 0.4621 C.ar 1 UNK 0.0272
23 C8 7.3736 0.6926 -1.5325 C.ar 1 UNK 0.3518
24 C9 -0.6593 0.3645 1.2623 C.ar 1 UNK -0.0401
25 C10 -0.0741 -0.6430 -0.8543 C.ar 1 UNK -0.0401
26 C11 -5.9332 1.2603 -0.5763 C.3 1 UNK 0.0632
27 C12 -6.7857 0.0314 -0.9156 C.3 1 UNK -0.0241
28 C13 -2.2335 0.4024 -0.5700 C.ar 1 UNK 0.0368
29 C14 -1.9037 0.7256 0.7462 C.ar 1 UNK -0.0479
30 C15 -1.3186 -0.2818 -1.3703 C.ar 1 UNK -0.0479
31 C16 -3.5310 0.7795 -1.1081 C.2 1 UNK 0.2446
32 C17 -7.0106 -0.9630 0.2306 C.3 1 UNK -0.0112
33 C18 -6.5146 2.1224 0.5253 C.2 1 UNK 0.0620
34 C19 -7.8468 -2.1631 -0.1582 C.2 1 UNK 0.0418
35 H 5.6451 -2.8504 -1.2564 H 1 UNK 0.1516
36 H1 1.6979 -0.4359 1.9085 H 1 UNK 0.1461
37 H2 7.0479 -1.1884 -2.2525 H 1 UNK 0.4578
38 H3 7.4644 2.5053 -0.7061 H 1 UNK 0.1760
39 H4 -4.3924 0.7658 0.7599 H 1 UNK 0.1496
40 H5 8.6699 0.0836 -2.9969 H 1 UNK 0.1493
41 H6 8.9032 1.6866 -2.4642 H 1 UNK 0.1493
42 H7 3.3887 -1.9231 2.0749 H 1 UNK 0.0535
43 H8 5.2815 -3.0669 1.3561 H 1 UNK 0.0482
44 H9 4.0215 -3.5433 0.2434 H 1 UNK 0.0482
45 H10 2.7779 -0.8041 -0.6285 H 1 UNK 0.0480
46 H11 2.1128 -2.3274 -0.0885 H 1 UNK 0.0480
47 H12 4.7583 1.3112 2.4977 H 1 UNK 0.1257
48 H13 -0.4154 0.6037 2.2361 H 1 UNK 0.0636
49 H14 0.6028 -1.1492 -1.4464 H 1 UNK 0.0636
50 H15 -5.9269 1.8189 -1.4889 H 1 UNK 0.0560
51 H16 -6.3034 -0.4922 -1.7144 H 1 UNK 0.0290
52 H17 -7.7547 0.4103 -1.1656 H 1 UNK 0.0290
53 H18 -2.5805 1.2320 1.3382 H 1 UNK 0.0626
54 H19 -1.5625 -0.5208 -2.3442 H 1 UNK 0.0626
55 H20 -7.5057 -0.4511 1.0292 H 1 UNK 0.0325
56 H21 -6.0480 -1.3328 0.5162 H 1 UNK 0.0325
@<TRIPOS>BOND
1 1 20 2
2 2 21 2
3 3 31 2
4 4 33 ar
5 5 33 ar
6 6 34 ar
7 7 34 ar
8 8 15 1
9 8 18 1
10 8 21 am
11 9 16 1
12 9 19 1
13 10 17 1
14 10 22 1
15 11 19 ar
16 11 23 ar
17 12 20 ar
18 12 23 ar
19 13 26 1
20 13 31 am
21 14 23 1
22 15 16 1
23 15 17 1
24 18 19 ar
25 18 20 ar
26 22 24 ar
27 22 25 ar
28 24 29 ar
29 25 30 ar
30 26 27 1
31 26 33 1
32 27 32 1
33 28 29 ar
34 28 30 ar
35 28 31 1
36 32 34 1
37 9 35 1
38 10 36 1
39 11 37 1
40 12 38 1
41 13 39 1
42 14 40 1
43 14 41 1
44 15 42 1
45 16 43 1
46 16 44 1
47 17 45 1
48 17 46 1
49 21 47 1
50 24 48 1
51 25 49 1
52 26 50 1
53 27 51 1
54 27 52 1
55 29 53 1
56 30 54 1
57 32 55 1
58 32 56 1
@<TRIPOS>MOLECULE
FDBD00516
33 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.3179 1.1089 -0.9195 O.3 1 UNK -0.3832
2 O1 -0.2314 -2.1267 0.5916 O.2 1 UNK -0.2065
3 O2 -5.1311 -1.0015 -1.0145 O.3 1 UNK -0.3922
4 O3 4.0999 -0.7497 -0.5735 O.2 1 UNK -0.1526
5 N -0.9107 0.7864 0.6303 N.4 1 UNK -0.1646
6 N1 2.4816 0.8879 -0.2366 N.am 1 UNK -0.0525
7 N2 1.9451 -1.4614 0.0071 N.am 1 UNK -0.0331
8 N3 0.5745 2.3868 0.1800 N.4 1 UNK -0.2495
9 C 0.2665 0.1499 0.3595 C.3 1 UNK 0.4139
10 C1 -2.1751 0.1844 0.9799 C.3 1 UNK 0.1809
11 C2 1.1578 1.1517 0.0876 C.3 1 UNK 0.3717
12 C3 -3.0347 -0.1204 -0.2485 C.3 1 UNK 0.1371
13 C4 0.5827 -1.2416 0.3429 C.2 1 UNK 0.4954
14 C5 -0.6749 2.1316 0.5094 C.3 1 UNK 0.2510
15 C6 2.9331 -0.4545 -0.2905 C.2 1 UNK 0.6675
16 C7 -4.3568 -0.7650 0.1563 C.3 1 UNK 0.0761
17 C8 3.4005 1.9835 -0.5195 C.3 1 UNK 0.1458
18 C9 2.3909 -2.8501 -0.0420 C.3 1 UNK 0.1475
19 H -2.4861 1.5320 -1.1839 H 1 UNK 0.2102
20 H1 -5.9745 -1.4117 -0.7670 H 1 UNK 0.2095
21 H2 0.9935 3.2656 0.0336 H 1 UNK 0.1767
22 H3 -2.7115 0.8566 1.6166 H 1 UNK 0.1059
23 H4 -1.9700 -0.7427 1.4731 H 1 UNK 0.1059
24 H5 -2.5011 -0.7962 -0.8836 H 1 UNK 0.0680
25 H6 -1.3920 2.8586 0.6589 H 1 UNK 0.1600
26 H7 -4.1666 -1.6925 0.6547 H 1 UNK 0.0585
27 H8 -4.8896 -0.1151 0.8186 H 1 UNK 0.0585
28 H9 2.8825 2.9155 -0.4302 H 1 UNK 0.0990
29 H10 3.7819 1.8813 -1.5140 H 1 UNK 0.0990
30 H11 4.2115 1.9579 0.1780 H 1 UNK 0.0990
31 H12 1.5719 -3.4962 0.1960 H 1 UNK 0.0991
32 H13 3.1788 -2.9970 0.6669 H 1 UNK 0.0991
33 H14 2.7489 -3.0752 -1.0249 H 1 UNK 0.0991
@<TRIPOS>BOND
1 1 12 1
2 2 13 2
3 3 16 1
4 4 15 2
5 5 9 1
6 5 10 1
7 5 14 1
8 6 11 1
9 6 15 am
10 6 17 1
11 7 13 am
12 7 15 am
13 7 18 1
14 8 11 1
15 8 14 1
16 9 11 1
17 9 13 1
18 10 12 1
19 12 16 1
20 1 19 1
21 3 20 1
22 8 21 1
23 10 22 1
24 10 23 1
25 12 24 1
26 14 25 1
27 16 26 1
28 16 27 1
29 17 28 1
30 17 29 1
31 17 30 1
32 18 31 1
33 18 32 1
34 18 33 1
@<TRIPOS>MOLECULE
FDBD00517
49 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.3985 -2.3392 -1.0760 O.3 1 UNK -0.5068
2 N 1.6011 0.9758 0.2304 N.4 1 UNK 0.2407
3 C -1.1019 1.3531 -0.8464 C.3 1 UNK 0.0058
4 C1 -0.4929 2.2573 0.2691 C.3 1 UNK 0.0091
5 C2 0.4861 1.4019 1.1033 C.3 1 UNK -0.0131
6 C3 0.0792 0.8568 -1.7268 C.3 1 UNK -0.0027
7 C4 -0.2787 0.2690 1.8213 C.3 1 UNK 0.0161
8 C5 -1.7920 0.1210 -0.2397 C.ar 1 UNK -0.0340
9 C6 1.1908 0.1715 -0.9214 C.3 1 UNK -0.0305
10 C7 -1.3700 -0.3899 1.0084 C.ar 1 UNK -0.0381
11 C8 -2.0466 2.1932 -1.7341 C.3 1 UNK -0.0549
12 C9 -1.5331 2.9724 1.1467 C.3 1 UNK -0.0565
13 C10 2.6983 0.3435 0.9558 C.3 1 UNK -0.0125
14 C11 -2.8089 -0.5640 -0.9298 C.ar 1 UNK -0.0162
15 C12 -1.9922 -1.5301 1.5453 C.ar 1 UNK -0.0547
16 C13 -3.4136 -1.6997 -0.3874 C.ar 1 UNK 0.1172
17 C14 -3.0084 -2.1805 0.8514 C.ar 1 UNK -0.0199
18 C15 3.9026 0.1635 0.0788 C.2 1 UNK -0.0407
19 C16 4.5250 -0.9818 -0.2608 C.2 1 UNK -0.0747
20 C17 5.7326 -1.0911 -1.1480 C.3 1 UNK -0.0439
21 C18 4.0211 -2.3027 0.2597 C.3 1 UNK -0.0439
22 H -4.6722 -2.0153 -1.9116 H 1 UNK 0.2921
23 H1 1.9578 1.8529 -0.1488 H 1 UNK 0.2040
24 H2 0.0284 3.0614 -0.2070 H 1 UNK 0.0361
25 H3 0.9342 1.9610 1.8980 H 1 UNK 0.0857
26 H4 0.4991 1.6982 -2.2373 H 1 UNK 0.0325
27 H5 -0.3152 0.1292 -2.4050 H 1 UNK 0.0325
28 H6 -0.7250 0.6787 2.7032 H 1 UNK 0.0368
29 H7 0.4433 -0.4949 2.0215 H 1 UNK 0.0368
30 H8 0.8333 -0.7751 -0.5734 H 1 UNK 0.0815
31 H9 2.0393 0.0498 -1.5618 H 1 UNK 0.0815
32 H10 -1.5133 3.0336 -2.1269 H 1 UNK 0.0238
33 H11 -2.8736 2.5374 -1.1489 H 1 UNK 0.0238
34 H12 -2.4072 1.5905 -2.5413 H 1 UNK 0.0238
35 H13 -2.1156 2.2456 1.6733 H 1 UNK 0.0235
36 H14 -2.1753 3.5640 0.5283 H 1 UNK 0.0235
37 H15 -1.0324 3.6053 1.8493 H 1 UNK 0.0235
38 H16 2.3770 -0.6148 1.3069 H 1 UNK 0.0861
39 H17 2.9696 0.9765 1.7747 H 1 UNK 0.0861
40 H18 -3.1135 -0.2207 -1.8541 H 1 UNK 0.0657
41 H19 -1.6920 -1.8893 2.4650 H 1 UNK 0.0622
42 H20 -3.4590 -3.0164 1.2554 H 1 UNK 0.0654
43 H21 4.3057 1.0282 -0.3147 H 1 UNK 0.0624
44 H22 6.0256 -0.1148 -1.4735 H 1 UNK 0.0274
45 H23 5.4964 -1.6949 -1.9992 H 1 UNK 0.0274
46 H24 6.5359 -1.5414 -0.6031 H 1 UNK 0.0274
47 H25 3.1645 -2.1385 0.8795 H 1 UNK 0.0274
48 H26 4.7902 -2.7771 0.8327 H 1 UNK 0.0274
49 H27 3.7507 -2.9307 -0.5634 H 1 UNK 0.0274
@<TRIPOS>BOND
1 1 16 1
2 2 5 1
3 2 9 1
4 2 13 1
5 3 4 1
6 3 6 1
7 3 8 1
8 3 11 1
9 4 5 1
10 4 12 1
11 5 7 1
12 6 9 1
13 7 10 1
14 8 10 ar
15 8 14 ar
16 10 15 ar
17 13 18 1
18 14 16 ar
19 15 17 ar
20 16 17 ar
21 18 19 2
22 19 20 1
23 19 21 1
24 1 22 1
25 2 23 1
26 4 24 1
27 5 25 1
28 6 26 1
29 6 27 1
30 7 28 1
31 7 29 1
32 9 30 1
33 9 31 1
34 11 32 1
35 11 33 1
36 11 34 1
37 12 35 1
38 12 36 1
39 12 37 1
40 13 38 1
41 13 39 1
42 14 40 1
43 15 41 1
44 17 42 1
45 18 43 1
46 20 44 1
47 20 45 1
48 20 46 1
49 21 47 1
50 21 48 1
51 21 49 1
@<TRIPOS>MOLECULE
FDBD00519
71 72 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.2921 3.7467 -1.5703 O.3 1 UNK -0.3914
2 O1 -5.2928 1.7508 -0.6615 O.3 1 UNK -0.3914
3 O2 0.7954 2.5360 2.8244 O.3 1 UNK -0.3918
4 O3 0.0781 -3.0164 -0.9656 O.3 1 UNK -0.4619
5 O4 0.9982 -2.4135 1.0624 O.2 1 UNK -0.2508
6 C -2.4147 1.8952 -0.0192 C.3 1 UNK -0.0094
7 C1 -3.2090 0.5846 -0.1133 C.3 1 UNK -0.0063
8 C2 -2.2812 2.3298 -1.4855 C.3 1 UNK 0.0607
9 C3 -4.2587 0.9210 -1.1796 C.3 1 UNK 0.0610
10 C4 -3.4815 1.7212 -2.2268 C.3 1 UNK -0.0002
11 C5 -1.0613 1.7455 0.6646 C.3 1 UNK -0.0452
12 C6 -3.7883 0.1317 1.2197 C.3 1 UNK -0.0292
13 C7 -0.3342 3.0887 0.7584 C.3 1 UNK -0.0265
14 C8 1.0126 2.9651 1.4823 C.3 1 UNK 0.0556
15 C9 -4.5897 -1.1261 1.0643 C.2 1 UNK -0.0876
16 C10 1.9368 1.9713 0.7667 C.3 1 UNK -0.0229
17 C11 -4.0667 -2.3588 1.1424 C.2 1 UNK -0.0879
18 C12 3.4053 2.1613 1.1641 C.3 1 UNK -0.0253
19 C13 -2.6122 -2.6297 1.3953 C.3 1 UNK -0.0343
20 C14 4.2998 1.1588 0.4799 C.ar 1 UNK -0.0473
21 C15 -2.1202 -3.9305 0.7470 C.3 1 UNK -0.0395
22 C16 -0.6270 -4.2085 0.9325 C.3 1 UNK 0.0452
23 C17 4.5624 -0.0697 1.0862 C.ar 1 UNK -0.0586
24 C18 4.8647 1.4596 -0.7596 C.ar 1 UNK -0.0586
25 C19 5.3898 -0.9973 0.4532 C.ar 1 UNK -0.0615
26 C20 5.6920 0.5320 -1.3926 C.ar 1 UNK -0.0615
27 C21 0.2444 -3.1011 0.3863 C.2 1 UNK 0.3073
28 C22 5.9544 -0.6965 -0.7861 C.ar 1 UNK -0.0617
29 C23 0.8715 -2.0235 -1.6233 C.3 1 UNK 0.0975
30 C24 2.2106 -2.6303 -2.0135 C.3 1 UNK -0.0280
31 C25 0.1137 -1.4973 -2.8328 C.3 1 UNK -0.0280
32 H -1.5259 4.1049 -1.0954 H 1 UNK 0.2098
33 H1 -5.7977 1.2598 0.0055 H 1 UNK 0.2098
34 H2 0.2109 3.1658 3.2746 H 1 UNK 0.2098
35 H3 -2.9098 2.6184 0.5946 H 1 UNK 0.0329
36 H4 -2.6108 -0.2624 -0.3772 H 1 UNK 0.0332
37 H5 -1.3620 1.9950 -1.9189 H 1 UNK 0.0597
38 H6 -4.7249 0.0339 -1.5546 H 1 UNK 0.0597
39 H7 -3.1461 1.0779 -3.0133 H 1 UNK 0.0315
40 H8 -4.0910 2.4776 -2.6754 H 1 UNK 0.0315
41 H9 -0.4601 1.0623 0.1018 H 1 UNK 0.0270
42 H10 -1.2229 1.3789 1.6568 H 1 UNK 0.0270
43 H11 -4.4214 0.9034 1.6052 H 1 UNK 0.0311
44 H12 -2.9788 -0.0636 1.8917 H 1 UNK 0.0311
45 H13 -0.9519 3.7790 1.2939 H 1 UNK 0.0290
46 H14 -0.1435 3.4310 -0.2373 H 1 UNK 0.0290
47 H15 1.4857 3.9248 1.4789 H 1 UNK 0.0593
48 H16 -5.6025 -1.0382 0.8869 H 1 UNK 0.0569
49 H17 1.8441 2.1130 -0.2898 H 1 UNK 0.0293
50 H18 1.6430 0.9830 1.0528 H 1 UNK 0.0293
51 H19 -4.6992 -3.1653 1.0220 H 1 UNK 0.0569
52 H20 3.4966 2.0419 2.2235 H 1 UNK 0.0314
53 H21 3.7094 3.1418 0.8624 H 1 UNK 0.0314
54 H22 -2.4569 -2.6959 2.4519 H 1 UNK 0.0307
55 H23 -2.0574 -1.8259 0.9582 H 1 UNK 0.0307
56 H24 -2.3222 -3.8777 -0.3024 H 1 UNK 0.0273
57 H25 -2.6405 -4.7284 1.2345 H 1 UNK 0.0273
58 H26 -0.3825 -5.1183 0.4252 H 1 UNK 0.0378
59 H27 -0.4394 -4.2790 1.9836 H 1 UNK 0.0378
60 H28 4.1445 -0.2923 2.0032 H 1 UNK 0.0620
61 H29 4.6705 2.3685 -1.2083 H 1 UNK 0.0620
62 H30 5.5842 -1.9061 0.9019 H 1 UNK 0.0618
63 H31 6.1099 0.7545 -2.3096 H 1 UNK 0.0618
64 H32 6.5664 -1.3829 -1.2545 H 1 UNK 0.0618
65 H33 1.0618 -1.1984 -0.9692 H 1 UNK 0.0728
66 H34 2.0486 -3.4600 -2.6694 H 1 UNK 0.0265
67 H35 2.7203 -2.9649 -1.1342 H 1 UNK 0.0265
68 H36 2.8049 -1.8928 -2.5113 H 1 UNK 0.0265
69 H37 -0.0899 -2.3045 -3.5050 H 1 UNK 0.0265
70 H38 0.7062 -0.7588 -3.3313 H 1 UNK 0.0265
71 H39 -0.8082 -1.0584 -2.5128 H 1 UNK 0.0265
@<TRIPOS>BOND
1 1 8 1
2 2 9 1
3 3 14 1
4 4 27 1
5 4 29 1
6 5 27 2
7 6 7 1
8 6 8 1
9 6 11 1
10 7 9 1
11 7 12 1
12 8 10 1
13 9 10 1
14 11 13 1
15 12 15 1
16 13 14 1
17 14 16 1
18 15 17 2
19 16 18 1
20 17 19 1
21 18 20 1
22 19 21 1
23 20 23 ar
24 20 24 ar
25 21 22 1
26 22 27 1
27 23 25 ar
28 24 26 ar
29 25 28 ar
30 26 28 ar
31 29 30 1
32 29 31 1
33 1 32 1
34 2 33 1
35 3 34 1
36 6 35 1
37 7 36 1
38 8 37 1
39 9 38 1
40 10 39 1
41 10 40 1
42 11 41 1
43 11 42 1
44 12 43 1
45 12 44 1
46 13 45 1
47 13 46 1
48 14 47 1
49 15 48 1
50 16 49 1
51 16 50 1
52 17 51 1
53 18 52 1
54 18 53 1
55 19 54 1
56 19 55 1
57 21 56 1
58 21 57 1
59 22 58 1
60 22 59 1
61 23 60 1
62 24 61 1
63 25 62 1
64 26 63 1
65 28 64 1
66 29 65 1
67 30 66 1
68 30 67 1
69 30 68 1
70 31 69 1
71 31 70 1
72 31 71 1
@<TRIPOS>MOLECULE
FDBD00520
42 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.9401 -1.1744 -0.2620 O.2 1 UNK -0.2968
2 O1 5.8571 -0.1348 0.3533 O.3 1 UNK -0.5068
3 C -1.9998 0.6758 -0.3013 C.3 1 UNK -0.0252
4 C1 -2.6433 -0.5947 0.2927 C.3 1 UNK 0.0293
5 C2 -0.5246 0.7795 0.0820 C.3 1 UNK -0.0302
6 C3 0.2261 -0.4418 -0.5345 C.3 1 UNK -0.0124
7 C4 -1.9753 -1.8030 -0.3543 C.3 1 UNK -0.0401
8 C5 -2.9678 1.7930 0.0707 C.3 1 UNK -0.0424
9 C6 -0.4498 -1.7829 -0.1358 C.3 1 UNK -0.0450
10 C7 0.1301 2.0683 -0.4172 C.3 1 UNK -0.0454
11 C8 -4.0819 -0.3164 -0.1039 C.2 1 UNK 0.1395
12 C9 -4.3372 1.1746 -0.2489 C.3 1 UNK 0.0067
13 C10 -2.6263 -0.7077 1.8287 C.3 1 UNK -0.0526
14 C11 1.7253 -0.3650 -0.2600 C.ar 1 UNK -0.0406
15 C12 1.5584 2.1624 0.1119 C.3 1 UNK -0.0270
16 C13 2.3432 0.8780 -0.0003 C.ar 1 UNK -0.0405
17 C14 2.5405 -1.5076 -0.3458 C.ar 1 UNK -0.0546
18 C15 3.7314 0.9386 0.2152 C.ar 1 UNK -0.0167
19 C16 3.9195 -1.4320 -0.1378 C.ar 1 UNK -0.0199
20 C17 4.5147 -0.2099 0.1471 C.ar 1 UNK 0.1171
21 H 6.2561 0.6910 0.5453 H 1 UNK 0.2921
22 H1 -1.8952 0.7031 -1.3658 H 1 UNK 0.0313
23 H2 -0.4626 0.7881 1.1502 H 1 UNK 0.0310
24 H3 0.1411 -0.4032 -1.6004 H 1 UNK 0.0352
25 H4 -2.1771 -1.7918 -1.4050 H 1 UNK 0.0275
26 H5 -2.3696 -2.6892 0.0974 H 1 UNK 0.0275
27 H6 -2.7924 2.6679 -0.5198 H 1 UNK 0.0272
28 H7 -2.8742 2.1147 1.0869 H 1 UNK 0.0272
29 H8 -0.2556 -1.9628 0.9009 H 1 UNK 0.0271
30 H9 -0.0355 -2.5395 -0.7689 H 1 UNK 0.0271
31 H10 -0.4329 2.9097 -0.0709 H 1 UNK 0.0271
32 H11 0.1498 2.0626 -1.4870 H 1 UNK 0.0271
33 H12 -4.6455 1.4168 -1.2445 H 1 UNK 0.0342
34 H13 -5.1198 1.5320 0.3873 H 1 UNK 0.0342
35 H14 -1.6284 -0.9048 2.1608 H 1 UNK 0.0239
36 H15 -3.2685 -1.5070 2.1347 H 1 UNK 0.0239
37 H16 -2.9702 0.2102 2.2577 H 1 UNK 0.0239
38 H17 1.5167 2.4416 1.1440 H 1 UNK 0.0313
39 H18 2.0640 2.8866 -0.4921 H 1 UNK 0.0313
40 H19 2.1114 -2.4198 -0.5668 H 1 UNK 0.0622
41 H20 4.1751 1.8461 0.4265 H 1 UNK 0.0657
42 H21 4.4970 -2.2853 -0.1959 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 11 2
2 2 20 1
3 3 4 1
4 3 5 1
5 3 8 1
6 4 7 1
7 4 11 1
8 4 13 1
9 5 6 1
10 5 10 1
11 6 9 1
12 6 14 1
13 7 9 1
14 8 12 1
15 10 15 1
16 11 12 1
17 14 16 ar
18 14 17 ar
19 15 16 1
20 16 18 ar
21 17 19 ar
22 18 20 ar
23 19 20 ar
24 2 21 1
25 3 22 1
26 5 23 1
27 6 24 1
28 7 25 1
29 7 26 1
30 8 27 1
31 8 28 1
32 9 29 1
33 9 30 1
34 10 31 1
35 10 32 1
36 12 33 1
37 12 34 1
38 13 35 1
39 13 36 1
40 13 37 1
41 15 38 1
42 15 39 1
43 17 40 1
44 18 41 1
45 19 42 1
@<TRIPOS>MOLECULE
FDBD00521
49 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 7.5278 1.7428 1.4701 Cl 1 UNK -0.0835
2 O -5.2348 -2.0684 -0.1907 O.2 1 UNK -0.1501
3 N 0.2688 -0.9158 0.6862 N.4 1 UNK 0.2376
4 N1 3.0131 -0.3393 0.1430 N.pl3 1 UNK -0.3197
5 N2 -3.1704 -0.9567 -0.4653 N.ar 1 UNK 0.0474
6 N3 -4.9820 0.2619 -0.1781 N.ar 1 UNK -0.0411
7 N4 -2.7699 0.3609 -0.4947 N.ar 1 UNK 0.0754
8 C 0.9612 0.1534 1.4162 C.3 1 UNK -0.0158
9 C1 1.2091 -2.0000 0.3782 C.3 1 UNK -0.0158
10 C2 2.1098 0.7304 0.5856 C.3 1 UNK 0.0525
11 C3 2.3671 -1.4952 -0.4862 C.3 1 UNK 0.0525
12 C4 -0.8599 -1.4217 1.4666 C.3 1 UNK -0.0259
13 C5 -1.6434 -2.4972 0.7085 C.3 1 UNK 0.0490
14 C6 -2.2285 -2.0308 -0.6231 C.3 1 UNK 0.1847
15 C7 4.3176 0.0110 -0.2228 C.ar 1 UNK 0.0314
16 C8 5.1874 0.6337 0.6948 C.ar 1 UNK -0.0223
17 C9 4.8012 -0.2496 -1.5206 C.ar 1 UNK -0.0406
18 C10 -4.5628 -1.0499 -0.2664 C.ar 1 UNK 0.7026
19 C11 -3.8666 1.0303 -0.3224 C.ar 1 UNK 0.3757
20 C12 6.4880 0.9813 0.3296 C.ar 1 UNK 0.0427
21 C13 6.1018 0.0984 -1.8859 C.ar 1 UNK -0.0586
22 C14 6.9452 0.7136 -0.9608 C.ar 1 UNK -0.0433
23 C15 -6.2418 0.7548 0.0142 C.3 1 UNK 0.1891
24 C16 -4.0372 2.4991 -0.2665 C.3 1 UNK 0.0368
25 C17 -6.4200 2.0830 0.0680 C.3 1 UNK 0.0031
26 C18 -5.2808 2.9699 -0.0774 C.3 1 UNK -0.0481
27 H -0.0939 -0.5363 -0.1883 H 1 UNK 0.2034
28 H1 1.3544 -0.2438 2.3286 H 1 UNK 0.0830
29 H2 0.2607 0.9363 1.6191 H 1 UNK 0.0830
30 H3 0.6905 -2.7733 -0.1491 H 1 UNK 0.0830
31 H4 1.6089 -2.3749 1.2972 H 1 UNK 0.0830
32 H5 1.7083 1.2293 -0.2716 H 1 UNK 0.0516
33 H6 2.6609 1.4204 1.1898 H 1 UNK 0.0516
34 H7 3.0859 -2.2790 -0.6042 H 1 UNK 0.0516
35 H8 1.9829 -1.1995 -1.4401 H 1 UNK 0.0516
36 H9 -1.5177 -0.6081 1.6905 H 1 UNK 0.0816
37 H10 -0.4727 -1.8629 2.3612 H 1 UNK 0.0816
38 H11 -2.4491 -2.8258 1.3313 H 1 UNK 0.0380
39 H12 -0.9479 -3.2775 0.4799 H 1 UNK 0.0380
40 H13 -1.4290 -1.6964 -1.2507 H 1 UNK 0.1053
41 H14 -2.7497 -2.8587 -1.0566 H 1 UNK 0.1053
42 H15 4.8571 0.8356 1.6514 H 1 UNK 0.0651
43 H16 4.1839 -0.7047 -2.2111 H 1 UNK 0.0636
44 H17 6.4400 -0.0993 -2.8407 H 1 UNK 0.0619
45 H18 7.9074 0.9707 -1.2310 H 1 UNK 0.0632
46 H19 -7.0445 0.1144 0.1166 H 1 UNK 0.1385
47 H20 -3.2322 3.1367 -0.3688 H 1 UNK 0.0703
48 H21 -7.3645 2.4731 0.2124 H 1 UNK 0.0677
49 H22 -5.4302 3.9901 -0.0343 H 1 UNK 0.0622
@<TRIPOS>BOND
1 1 20 1
2 2 18 2
3 3 8 1
4 3 9 1
5 3 12 1
6 4 10 1
7 4 11 1
8 4 15 1
9 5 7 ar
10 5 14 1
11 5 18 ar
12 6 18 ar
13 6 19 ar
14 6 23 1
15 7 19 ar
16 8 10 1
17 9 11 1
18 12 13 1
19 13 14 1
20 15 16 ar
21 15 17 ar
22 16 20 ar
23 17 21 ar
24 19 24 1
25 20 22 ar
26 21 22 ar
27 23 25 1
28 24 26 1
29 25 26 1
30 3 27 1
31 8 28 1
32 8 29 1
33 9 30 1
34 9 31 1
35 10 32 1
36 10 33 1
37 11 34 1
38 11 35 1
39 12 36 1
40 12 37 1
41 13 38 1
42 13 39 1
43 14 40 1
44 14 41 1
45 16 42 1
46 17 43 1
47 21 44 1
48 22 45 1
49 23 46 1
50 24 47 1
51 25 48 1
52 26 49 1
@<TRIPOS>MOLECULE
FDBD00522
34 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 1.7076 0.1042 0.8890 N.4 1 UNK 0.2295
2 C -0.6458 0.9604 0.2457 C.3 1 UNK 0.0136
3 C1 0.7261 0.2794 -0.1867 C.3 1 UNK -0.0066
4 C2 -1.6893 -0.1376 -0.1710 C.3 1 UNK -0.0300
5 C3 0.2381 -1.0976 -0.7556 C.3 1 UNK 0.0054
6 C4 -1.0737 -0.7165 -1.4512 C.3 1 UNK -0.0413
7 C5 -1.6316 -1.3788 0.7388 C.3 1 UNK -0.0491
8 C6 -0.3015 -2.0319 0.3480 C.3 1 UNK -0.0445
9 C7 -0.7458 1.3195 1.7430 C.3 1 UNK -0.0542
10 C8 -0.9672 2.2692 -0.5156 C.3 1 UNK -0.0542
11 C9 1.5045 1.0343 -1.2861 C.3 1 UNK -0.0180
12 C10 2.8786 -0.6046 0.4015 C.3 1 UNK -0.0443
13 H 1.2830 -0.4309 1.6465 H 1 UNK 0.2016
14 H1 1.9954 1.0233 1.2249 H 1 UNK 0.2016
15 H2 -2.6688 0.2926 -0.1900 H 1 UNK 0.0308
16 H3 1.0296 -1.5593 -1.3081 H 1 UNK 0.0359
17 H4 -0.9468 0.0099 -2.2265 H 1 UNK 0.0273
18 H5 -1.6117 -1.4749 -1.9806 H 1 UNK 0.0273
19 H6 -2.4539 -2.0357 0.5456 H 1 UNK 0.0268
20 H7 -1.6945 -1.1413 1.7802 H 1 UNK 0.0268
21 H8 0.3681 -2.0678 1.1818 H 1 UNK 0.0270
22 H9 -0.4107 -3.0457 0.0237 H 1 UNK 0.0270
23 H10 -0.5334 0.4523 2.3327 H 1 UNK 0.0237
24 H11 -1.7343 1.6660 1.9614 H 1 UNK 0.0237
25 H12 -0.0390 2.0892 1.9732 H 1 UNK 0.0237
26 H13 -0.9154 2.0908 -1.5693 H 1 UNK 0.0237
27 H14 -0.2566 3.0223 -0.2460 H 1 UNK 0.0237
28 H15 -1.9518 2.5992 -0.2577 H 1 UNK 0.0237
29 H16 1.8402 1.9754 -0.9032 H 1 UNK 0.0287
30 H17 0.8640 1.1994 -2.1272 H 1 UNK 0.0287
31 H18 2.3487 0.4512 -1.5897 H 1 UNK 0.0287
32 H19 2.5882 -1.5712 0.0463 H 1 UNK 0.0777
33 H20 3.5858 -0.7146 1.1969 H 1 UNK 0.0777
34 H21 3.3242 -0.0500 -0.3977 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 3 1
2 1 12 1
3 2 3 1
4 2 4 1
5 2 9 1
6 2 10 1
7 3 5 1
8 3 11 1
9 4 6 1
10 4 7 1
11 5 6 1
12 5 8 1
13 7 8 1
14 1 13 1
15 1 14 1
16 4 15 1
17 5 16 1
18 6 17 1
19 6 18 1
20 7 19 1
21 7 20 1
22 8 21 1
23 8 22 1
24 9 23 1
25 9 24 1
26 9 25 1
27 10 26 1
28 10 27 1
29 10 28 1
30 11 29 1
31 11 30 1
32 11 31 1
33 12 32 1
34 12 33 1
35 12 34 1
@<TRIPOS>MOLECULE
FDBD00523
12 11 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -0.4563 4.4754 -0.5304 N.4 1 UNK 0.2214
2 H -0.9821 3.8640 0.0942 H 1 UNK 0.1997
3 H1 -0.4187 5.4147 -0.1345 H 1 UNK 0.1997
4 H2 -0.9158 4.5081 -1.4405 H 1 UNK 0.1997
5 C 0.9094 3.9558 -0.6895 C.3 1 UNK -0.0168
6 H3 0.8709 2.9707 -1.1054 H 1 UNK 0.0860
7 H4 1.4613 4.5971 -1.3445 H 1 UNK 0.0860
8 C1 1.5838 3.9084 0.6504 C.2 1 UNK -0.0467
9 H5 1.0225 3.7209 1.4959 H 1 UNK 0.0619
10 C2 2.8992 4.1052 0.7644 C.2 1 UNK -0.0977
11 H6 3.3477 4.0693 1.6931 H 1 UNK 0.0534
12 H7 3.4676 4.2932 -0.0762 H 1 UNK 0.0534
@<TRIPOS>BOND
1 1 5 1
2 5 8 1
3 8 10 2
4 1 4 1
5 1 3 1
6 1 2 1
7 5 7 1
8 5 6 1
9 8 9 1
10 10 12 1
11 10 11 1
@<TRIPOS>MOLECULE
FDBD00524
21 20 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.5701 0.2285 0.1841 S.3 1 UNK -0.0805
2 O 3.2889 1.0480 -1.0293 O.3 1 UNK -0.7245
3 O1 3.2902 -1.0132 0.3996 O.2 1 UNK -0.1853
4 O2 2.3021 1.1495 1.2737 O.2 1 UNK -0.1853
5 O3 -3.1508 -0.2624 1.2118 O.2 1 UNK -0.2761
6 N -1.9399 -0.2494 -0.7776 N.am 1 UNK -0.3155
7 C 0.1802 -1.0652 0.1758 C.3 1 UNK -0.0189
8 C1 1.0530 -0.1264 -0.6460 C.3 1 UNK 0.0561
9 C2 -1.1283 -1.4086 -0.5269 C.3 1 UNK 0.0130
10 C3 -2.8879 0.2290 0.1173 C.2 1 UNK 0.2099
11 C4 -3.5777 1.4701 -0.3824 C.3 1 UNK 0.0121
12 H -1.8174 0.2307 -1.6283 H 1 UNK 0.1487
13 H1 -0.0450 -0.5949 1.1101 H 1 UNK 0.0296
14 H2 0.7236 -1.9763 0.3156 H 1 UNK 0.0296
15 H3 1.2699 -0.5865 -1.5873 H 1 UNK 0.0490
16 H4 0.5221 0.7918 -0.7873 H 1 UNK 0.0490
17 H5 -0.9027 -1.8781 -1.4616 H 1 UNK 0.0462
18 H6 -1.6818 -2.0595 0.1172 H 1 UNK 0.0462
19 H7 -4.2950 1.7956 0.3418 H 1 UNK 0.0322
20 H8 -4.0749 1.2549 -1.3051 H 1 UNK 0.0322
21 H9 -2.8536 2.2421 -0.5391 H 1 UNK 0.0322
@<TRIPOS>BOND
1 1 2 1
2 1 3 2
3 1 4 2
4 1 8 1
5 5 10 2
6 6 9 1
7 6 10 am
8 7 8 1
9 7 9 1
10 10 11 1
11 6 12 1
12 7 13 1
13 7 14 1
14 8 15 1
15 8 16 1
16 9 17 1
17 9 18 1
18 11 19 1
19 11 20 1
20 11 21 1
@<TRIPOS>MOLECULE
FDBD00525
31 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.6201 0.9320 -0.2804 O.3 1 UNK -0.4421
2 O1 -0.1533 -0.0033 -1.3256 O.3 1 UNK -0.4882
3 O2 -3.5487 1.4597 1.7479 O.2 1 UNK -0.2265
4 N -3.9541 -0.5776 0.7002 N.am 1 UNK -0.2775
5 C -2.5118 -0.2760 -1.0597 C.3 1 UNK 0.1538
6 C1 -3.6461 -1.1515 -0.5683 C.3 1 UNK 0.0551
7 C2 -1.1387 -0.8894 -0.8239 C.3 1 UNK 0.1279
8 C3 -3.3937 0.6739 0.8238 C.2 1 UNK 0.4008
9 C4 1.0677 -0.0111 -0.6989 C.ar 1 UNK 0.1212
10 C5 1.5276 -1.1806 -0.1066 C.ar 1 UNK -0.0170
11 C6 1.8287 1.1508 -0.6647 C.ar 1 UNK -0.0170
12 C7 2.7685 -1.1885 0.5304 C.ar 1 UNK -0.0467
13 C8 3.0697 1.1427 -0.0278 C.ar 1 UNK -0.0467
14 C9 3.5395 -0.0269 0.5697 C.ar 1 UNK -0.0557
15 C10 3.2707 -2.4391 1.1692 C.3 1 UNK -0.0396
16 C11 3.8940 2.3849 0.0149 C.3 1 UNK -0.0396
17 H -4.4953 -1.0176 1.3950 H 1 UNK 0.1521
18 H1 -2.5927 -0.1279 -2.1163 H 1 UNK 0.0785
19 H2 -4.4863 -1.1022 -1.2289 H 1 UNK 0.0501
20 H3 -3.3909 -2.1893 -0.5155 H 1 UNK 0.0501
21 H4 -0.9870 -1.0404 0.2245 H 1 UNK 0.0734
22 H5 -1.0698 -1.8326 -1.3245 H 1 UNK 0.0734
23 H6 0.9546 -2.0383 -0.1377 H 1 UNK 0.0657
24 H7 1.4780 2.0144 -1.1077 H 1 UNK 0.0657
25 H8 4.4576 -0.0327 1.0409 H 1 UNK 0.0623
26 H9 2.5506 -3.2198 1.0396 H 1 UNK 0.0278
27 H10 3.4272 -2.2680 2.2138 H 1 UNK 0.0278
28 H11 4.1947 -2.7267 0.7126 H 1 UNK 0.0278
29 H12 3.3769 3.1736 -0.4905 H 1 UNK 0.0278
30 H13 4.8324 2.2070 -0.4676 H 1 UNK 0.0278
31 H14 4.0641 2.6652 1.0334 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 5 1
2 1 8 1
3 2 7 1
4 2 9 1
5 3 8 2
6 4 6 1
7 4 8 am
8 5 6 1
9 5 7 1
10 9 10 ar
11 9 11 ar
12 10 12 ar
13 11 13 ar
14 12 14 ar
15 12 15 1
16 13 14 ar
17 13 16 1
18 4 17 1
19 5 18 1
20 6 19 1
21 6 20 1
22 7 21 1
23 7 22 1
24 10 23 1
25 11 24 1
26 14 25 1
27 15 26 1
28 15 27 1
29 15 28 1
30 16 29 1
31 16 30 1
32 16 31 1
@<TRIPOS>MOLECULE
FDBD00526
72 73 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.5831 3.3232 -1.6185 O.3 1 UNK -0.4914
2 O1 -1.3283 4.1126 -0.1973 O.3 1 UNK -0.4915
3 O2 6.7276 -0.5555 -0.3884 O.3 1 UNK -0.4914
4 O3 6.0572 2.0788 0.1930 O.3 1 UNK -0.4915
5 N 0.3804 -3.2136 -0.7030 N.4 1 UNK 0.2333
6 N1 -5.5814 -1.6169 -1.0157 N.1 1 UNK -0.1956
7 C -3.4326 -1.1420 0.4653 C.3 1 UNK 0.0847
8 C1 -3.8232 -1.3518 1.9900 C.3 1 UNK -0.0242
9 C2 -2.3501 -2.1978 0.0388 C.3 1 UNK -0.0254
10 C3 -1.6371 -1.9031 -1.2976 C.3 1 UNK -0.0108
11 C4 -2.8639 0.2851 0.2828 C.ar 1 UNK -0.0236
12 C5 -0.6593 -3.0096 -1.7043 C.3 1 UNK -0.0321
13 C6 -4.2708 -2.7824 2.3370 C.3 1 UNK -0.0609
14 C7 -4.9057 -0.3714 2.4800 C.3 1 UNK -0.0609
15 C8 -4.6416 -1.3997 -0.3696 C.1 1 UNK 0.0742
16 C9 -3.4826 1.1756 -0.5946 C.ar 1 UNK -0.0116
17 C10 -1.7325 0.6812 0.9959 C.ar 1 UNK -0.0534
18 C11 1.4085 -2.1768 -0.8084 C.3 1 UNK -0.0281
19 C12 -2.9699 2.4625 -0.7589 C.ar 1 UNK 0.1618
20 C13 0.9816 -4.5408 -0.8468 C.3 1 UNK -0.0431
21 C14 -1.2197 1.9680 0.8315 C.ar 1 UNK -0.0160
22 C15 2.1364 -1.9898 0.5234 C.3 1 UNK 0.0128
23 C16 -1.8384 2.8587 -0.0458 C.ar 1 UNK 0.1615
24 C17 3.1836 -0.9084 0.4346 C.ar 1 UNK -0.0387
25 C18 4.4883 -1.2297 0.0606 C.ar 1 UNK -0.0129
26 C19 2.8472 0.4136 0.7264 C.ar 1 UNK -0.0547
27 C20 5.4568 -0.2292 -0.0219 C.ar 1 UNK 0.1617
28 C21 -4.7339 2.8400 -2.3085 C.3 1 UNK 0.0790
29 C22 3.8158 1.4140 0.6442 C.ar 1 UNK -0.0160
30 C23 5.1205 1.0928 0.2700 C.ar 1 UNK 0.1615
31 C24 -0.1697 4.4379 0.5682 C.3 1 UNK 0.0790
32 C25 6.9886 -1.9291 -0.6698 C.3 1 UNK 0.0790
33 C26 5.6314 3.4033 0.5075 C.3 1 UNK 0.0790
34 H -0.0499 -3.1508 0.2197 H 1 UNK 0.2031
35 H1 -2.9047 -1.1537 2.5018 H 1 UNK 0.0314
36 H2 -2.8311 -3.1499 -0.0454 H 1 UNK 0.0285
37 H3 -1.5920 -2.1678 0.7933 H 1 UNK 0.0285
38 H4 -1.0946 -0.9859 -1.2008 H 1 UNK 0.0317
39 H5 -2.3882 -1.8413 -2.0571 H 1 UNK 0.0317
40 H6 -1.2030 -3.9227 -1.8289 H 1 UNK 0.0814
41 H7 -0.1860 -2.7138 -2.6172 H 1 UNK 0.0814
42 H8 -5.1896 -3.0005 1.8339 H 1 UNK 0.0233
43 H9 -4.4147 -2.8646 3.3941 H 1 UNK 0.0233
44 H10 -3.5193 -3.4770 2.0243 H 1 UNK 0.0233
45 H11 -5.8243 -0.5694 1.9682 H 1 UNK 0.0233
46 H12 -4.5948 0.6326 2.2793 H 1 UNK 0.0233
47 H13 -5.0499 -0.4964 3.5328 H 1 UNK 0.0233
48 H14 -4.3197 0.8824 -1.1222 H 1 UNK 0.0658
49 H15 -1.2748 0.0223 1.6451 H 1 UNK 0.0622
50 H16 0.9465 -1.2529 -1.0874 H 1 UNK 0.0817
51 H17 2.1215 -2.4774 -1.5474 H 1 UNK 0.0817
52 H18 1.4380 -4.6230 -1.8111 H 1 UNK 0.0777
53 H19 0.2231 -5.2887 -0.7463 H 1 UNK 0.0777
54 H20 1.7231 -4.6806 -0.0881 H 1 UNK 0.0777
55 H21 -0.3825 2.2611 1.3590 H 1 UNK 0.0655
56 H22 2.6098 -2.9107 0.7930 H 1 UNK 0.0365
57 H23 1.4172 -1.7005 1.2610 H 1 UNK 0.0365
58 H24 4.7372 -2.2077 -0.1551 H 1 UNK 0.0658
59 H25 1.8818 0.6514 1.0031 H 1 UNK 0.0621
60 H26 -5.1162 3.6091 -2.9467 H 1 UNK 0.0660
61 H27 -5.4840 2.5600 -1.5986 H 1 UNK 0.0660
62 H28 -4.4650 1.9884 -2.8979 H 1 UNK 0.0660
63 H29 3.5670 2.3920 0.8603 H 1 UNK 0.0655
64 H30 0.1260 5.4444 0.3574 H 1 UNK 0.0660
65 H31 0.6265 3.7709 0.3111 H 1 UNK 0.0660
66 H32 -0.3924 4.3424 1.6104 H 1 UNK 0.0660
67 H33 8.0162 -2.0481 -0.9433 H 1 UNK 0.0660
68 H34 6.3649 -2.2526 -1.4768 H 1 UNK 0.0660
69 H35 6.7805 -2.5171 0.1996 H 1 UNK 0.0660
70 H36 6.4573 4.0764 0.4087 H 1 UNK 0.0660
71 H37 5.2668 3.4314 1.5131 H 1 UNK 0.0660
72 H38 4.8507 3.6957 -0.1633 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 19 1
2 1 28 1
3 2 23 1
4 2 31 1
5 3 27 1
6 3 32 1
7 4 30 1
8 4 33 1
9 5 12 1
10 5 18 1
11 5 20 1
12 6 15 3
13 7 8 1
14 7 9 1
15 7 11 1
16 7 15 1
17 8 13 1
18 8 14 1
19 9 10 1
20 10 12 1
21 11 16 ar
22 11 17 ar
23 16 19 ar
24 17 21 ar
25 18 22 1
26 19 23 ar
27 21 23 ar
28 22 24 1
29 24 25 ar
30 24 26 ar
31 25 27 ar
32 26 29 ar
33 27 30 ar
34 29 30 ar
35 5 34 1
36 8 35 1
37 9 36 1
38 9 37 1
39 10 38 1
40 10 39 1
41 12 40 1
42 12 41 1
43 13 42 1
44 13 43 1
45 13 44 1
46 14 45 1
47 14 46 1
48 14 47 1
49 16 48 1
50 17 49 1
51 18 50 1
52 18 51 1
53 20 52 1
54 20 53 1
55 20 54 1
56 21 55 1
57 22 56 1
58 22 57 1
59 25 58 1
60 26 59 1
61 28 60 1
62 28 61 1
63 28 62 1
64 29 63 1
65 31 64 1
66 31 65 1
67 31 66 1
68 32 67 1
69 32 68 1
70 32 69 1
71 33 70 1
72 33 71 1
73 33 72 1
@<TRIPOS>MOLECULE
FDBD00527
57 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.1596 0.4329 0.7065 O.3 1 UNK -0.4867
2 O1 -4.5116 -2.2154 1.8045 O.3 1 UNK -0.4913
3 O2 -4.8145 -0.1745 -2.5174 O.3 1 UNK -0.4913
4 O3 -5.6536 -2.1038 -0.7162 O.3 1 UNK -0.4885
5 O4 -1.4770 1.8515 1.9256 O.2 1 UNK -0.2702
6 N 6.9755 -2.3911 -0.8143 N.4 1 UNK 0.2333
7 N1 -0.8770 2.0918 -0.3018 N.am 1 UNK -0.3072
8 C 6.4849 -1.5025 0.2387 C.3 1 UNK 0.0026
9 C1 1.5091 2.3403 0.1214 C.ar 1 UNK -0.0301
10 C2 0.2006 3.0242 -0.0877 C.3 1 UNK 0.0371
11 C3 5.6275 -0.3940 -0.3509 C.3 1 UNK 0.1291
12 C4 3.9568 1.0609 0.5139 C.ar 1 UNK 0.1208
13 C5 -2.6939 0.6057 0.3555 C.ar 1 UNK 0.0438
14 C6 1.9131 1.9875 1.4090 C.ar 1 UNK -0.0536
15 C7 2.3291 2.0534 -0.9700 C.ar 1 UNK -0.0536
16 C8 3.1369 1.3477 1.6052 C.ar 1 UNK -0.0196
17 C9 3.5529 1.4138 -0.7738 C.ar 1 UNK -0.0196
18 C10 -1.6366 1.5762 0.7394 C.2 1 UNK 0.2446
19 C11 -3.2677 0.6656 -0.9144 C.ar 1 UNK -0.0040
20 C12 -3.1146 -0.3640 1.2658 C.ar 1 UNK -0.0040
21 C13 -4.1091 -1.2735 0.9062 C.ar 1 UNK 0.1659
22 C14 -4.2621 -0.2441 -1.2741 C.ar 1 UNK 0.1659
23 C15 -4.6829 -1.2135 -0.3638 C.ar 1 UNK 0.2035
24 C16 8.1198 -1.7901 -1.4985 C.3 1 UNK -0.0432
25 C17 7.3398 -3.6927 -0.2558 C.3 1 UNK -0.0432
26 C18 -3.8744 -2.2081 3.0804 C.3 1 UNK 0.0790
27 C19 -4.3277 0.8459 -3.3868 C.3 1 UNK 0.0790
28 C20 -7.0028 -1.7302 -0.4465 C.3 1 UNK 0.0791
29 H 6.2283 -2.5290 -1.4948 H 1 UNK 0.2029
30 H1 -1.0825 1.8095 -1.2223 H 1 UNK 0.1493
31 H2 7.3191 -1.0679 0.7487 H 1 UNK 0.0848
32 H3 5.8893 -2.0727 0.9207 H 1 UNK 0.0848
33 H4 -0.0214 3.6136 0.7773 H 1 UNK 0.0512
34 H5 0.2859 3.6320 -0.9642 H 1 UNK 0.0512
35 H6 6.2114 0.1889 -1.0322 H 1 UNK 0.0751
36 H7 4.7973 -0.8166 -0.8773 H 1 UNK 0.0751
37 H8 1.3065 2.1998 2.2165 H 1 UNK 0.0622
38 H9 2.0302 2.3144 -1.9227 H 1 UNK 0.0622
39 H10 3.4357 1.0865 2.5578 H 1 UNK 0.0654
40 H11 4.1596 1.2016 -1.5812 H 1 UNK 0.0654
41 H12 -2.9565 1.3830 -1.5879 H 1 UNK 0.0663
42 H13 -2.6900 -0.4085 2.2054 H 1 UNK 0.0663
43 H14 8.9145 -1.6381 -0.7983 H 1 UNK 0.0777
44 H15 7.8303 -0.8498 -1.9191 H 1 UNK 0.0777
45 H16 8.4519 -2.4427 -2.2787 H 1 UNK 0.0777
46 H17 8.1238 -3.5663 0.4613 H 1 UNK 0.0777
47 H18 7.6756 -4.3366 -1.0416 H 1 UNK 0.0777
48 H19 6.4865 -4.1275 0.2215 H 1 UNK 0.0777
49 H20 -4.2795 -2.9918 3.6859 H 1 UNK 0.0660
50 H21 -4.0427 -1.2654 3.5577 H 1 UNK 0.0660
51 H22 -2.8229 -2.3616 2.9548 H 1 UNK 0.0660
52 H23 -4.8409 0.7907 -4.3241 H 1 UNK 0.0660
53 H24 -3.2786 0.7083 -3.5460 H 1 UNK 0.0660
54 H25 -4.4984 1.8043 -2.9426 H 1 UNK 0.0660
55 H26 -7.6602 -2.5105 -0.7688 H 1 UNK 0.0660
56 H27 -7.2351 -0.8280 -0.9728 H 1 UNK 0.0660
57 H28 -7.1257 -1.5717 0.6045 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 11 1
2 1 12 1
3 2 21 1
4 2 26 1
5 3 22 1
6 3 27 1
7 4 23 1
8 4 28 1
9 5 18 2
10 6 8 1
11 6 24 1
12 6 25 1
13 7 10 1
14 7 18 am
15 8 11 1
16 9 10 1
17 9 14 ar
18 9 15 ar
19 12 16 ar
20 12 17 ar
21 13 18 1
22 13 19 ar
23 13 20 ar
24 14 16 ar
25 15 17 ar
26 19 22 ar
27 20 21 ar
28 21 23 ar
29 22 23 ar
30 6 29 1
31 7 30 1
32 8 31 1
33 8 32 1
34 10 33 1
35 10 34 1
36 11 35 1
37 11 36 1
38 14 37 1
39 15 38 1
40 16 39 1
41 17 40 1
42 19 41 1
43 20 42 1
44 24 43 1
45 24 44 1
46 24 45 1
47 25 46 1
48 25 47 1
49 25 48 1
50 26 49 1
51 26 50 1
52 26 51 1
53 27 52 1
54 27 53 1
55 27 54 1
56 28 55 1
57 28 56 1
58 28 57 1
@<TRIPOS>MOLECULE
FDBD00528
57 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -1.2727 0.2109 -1.3078 F 1 UNK -0.2377
2 F1 -3.3022 -3.0270 0.7463 F 1 UNK -0.2407
3 O 3.0651 -0.0445 -1.9278 O.3 1 UNK -0.3802
4 O1 -0.2380 2.3963 1.3466 O.3 1 UNK -0.3886
5 O2 4.3449 1.8616 -0.0194 O.2 1 UNK -0.2919
6 O3 6.7822 0.7357 0.0853 O.3 1 UNK -0.3874
7 O4 -6.1251 0.1630 -1.6846 O.2 1 UNK -0.2879
8 C 1.8838 0.3801 0.2160 C.3 1 UNK 0.0096
9 C1 0.9721 -0.8527 0.0335 C.3 1 UNK -0.0262
10 C2 -0.4119 -0.7006 0.6853 C.3 1 UNK 0.0029
11 C3 -1.1486 0.5224 0.0393 C.3 1 UNK 0.1528
12 C4 3.1589 -0.1443 -0.5122 C.3 1 UNK 0.1340
13 C5 1.8605 -2.0248 0.4491 C.3 1 UNK -0.0436
14 C6 1.1771 1.5833 -0.4423 C.3 1 UNK -0.0151
15 C7 3.2844 -1.6178 -0.0170 C.3 1 UNK -0.0071
16 C8 -0.2692 1.8102 0.0533 C.3 1 UNK 0.0910
17 C9 -2.6294 0.6790 0.5678 C.3 1 UNK 0.0469
18 C10 -1.2272 -1.9932 0.5106 C.3 1 UNK -0.0117
19 C11 2.2003 0.6924 1.7040 C.3 1 UNK -0.0562
20 C12 -2.6556 -1.8556 1.0180 C.3 1 UNK 0.1237
21 C13 -3.3326 -0.6719 0.3729 C.2 1 UNK -0.0198
22 C14 4.3966 0.6500 -0.2258 C.2 1 UNK 0.1904
23 C15 3.8523 -2.5944 -1.0425 C.3 1 UNK -0.0594
24 C16 -2.7237 1.0579 2.0634 C.3 1 UNK -0.0492
25 C17 -3.3413 1.7866 -0.1957 C.2 1 UNK -0.0674
26 C18 -4.4514 -0.8280 -0.3524 C.2 1 UNK -0.0121
27 C19 5.6990 -0.1215 -0.2070 C.3 1 UNK 0.1052
28 C20 -4.4536 1.6346 -0.9204 C.2 1 UNK -0.0179
29 C21 -5.0947 0.3125 -1.0365 C.2 1 UNK 0.1788
30 H 2.2843 -0.5310 -2.2352 H 1 UNK 0.2108
31 H1 -1.1452 2.5392 1.6588 H 1 UNK 0.2099
32 H2 7.6064 0.2242 0.0929 H 1 UNK 0.2100
33 H3 0.6375 -1.0135 -0.9700 H 1 UNK 0.0311
34 H4 -0.3015 -0.5250 1.7350 H 1 UNK 0.0336
35 H5 1.5476 -2.9266 -0.0345 H 1 UNK 0.0272
36 H6 1.8159 -2.2161 1.5009 H 1 UNK 0.0272
37 H7 1.1489 1.4200 -1.4994 H 1 UNK 0.0297
38 H8 1.7366 2.4554 -0.1752 H 1 UNK 0.0297
39 H9 4.0026 -1.6667 0.7747 H 1 UNK 0.0330
40 H10 -0.7385 2.4775 -0.6391 H 1 UNK 0.0626
41 H11 -0.7447 -2.7790 1.0533 H 1 UNK 0.0300
42 H12 -1.2739 -2.2086 -0.5364 H 1 UNK 0.0300
43 H13 2.6897 -0.1488 2.1487 H 1 UNK 0.0236
44 H14 1.2892 0.8930 2.2279 H 1 UNK 0.0236
45 H15 2.8401 1.5482 1.7606 H 1 UNK 0.0236
46 H16 -2.6733 -1.6758 2.0726 H 1 UNK 0.0699
47 H17 3.2073 -2.6310 -1.8954 H 1 UNK 0.0233
48 H18 3.9225 -3.5689 -0.6063 H 1 UNK 0.0233
49 H19 4.8254 -2.2681 -1.3450 H 1 UNK 0.0233
50 H20 -2.2363 0.3093 2.6524 H 1 UNK 0.0242
51 H21 -3.7524 1.1238 2.3505 H 1 UNK 0.0242
52 H22 -2.2477 2.0029 2.2226 H 1 UNK 0.0242
53 H23 -2.9313 2.7326 -0.1499 H 1 UNK 0.0583
54 H24 -4.8720 -1.7668 -0.4340 H 1 UNK 0.0656
55 H25 5.6440 -0.8855 0.5401 H 1 UNK 0.0637
56 H26 5.8552 -0.5567 -1.1719 H 1 UNK 0.0637
57 H27 -4.8666 2.4485 -1.4021 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 11 1
2 2 20 1
3 3 12 1
4 4 16 1
5 5 22 2
6 6 27 1
7 7 29 2
8 8 9 1
9 8 12 1
10 8 14 1
11 8 19 1
12 9 10 1
13 9 13 1
14 10 11 1
15 10 18 1
16 11 16 1
17 11 17 1
18 12 15 1
19 12 22 1
20 13 15 1
21 14 16 1
22 15 23 1
23 17 21 1
24 17 24 1
25 17 25 1
26 18 20 1
27 20 21 1
28 21 26 2
29 22 27 1
30 25 28 2
31 26 29 1
32 28 29 1
33 3 30 1
34 4 31 1
35 6 32 1
36 9 33 1
37 10 34 1
38 13 35 1
39 13 36 1
40 14 37 1
41 14 38 1
42 15 39 1
43 16 40 1
44 18 41 1
45 18 42 1
46 19 43 1
47 19 44 1
48 19 45 1
49 20 46 1
50 23 47 1
51 23 48 1
52 23 49 1
53 24 50 1
54 24 51 1
55 24 52 1
56 25 53 1
57 26 54 1
58 27 55 1
59 27 56 1
60 28 57 1
@<TRIPOS>MOLECULE
FDBD00529
31 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.2332 -2.2967 0.2862 S.O2 1 UNK 0.0736
2 O 0.8320 -3.0929 1.3510 O.2 1 UNK -0.1499
3 O1 -0.0770 -2.9420 -0.9837 O.2 1 UNK -0.1499
4 O2 -1.2073 1.1296 1.8336 O.3 1 UNK -0.4773
5 N -1.1853 -1.5460 0.9129 N.pl3 1 UNK -0.1952
6 N1 -2.3183 -0.8144 -1.0229 N.ar 1 UNK -0.2328
7 N2 3.8203 2.3297 -0.7555 N.pl3 1 UNK -0.3580
8 N3 -2.3220 1.8245 -0.0728 N.ar 1 UNK -0.2169
9 C 1.2870 -0.9386 -0.0196 C.ar 1 UNK 0.1087
10 C1 2.1530 -0.4896 0.9773 C.ar 1 UNK -0.0333
11 C2 1.2619 -0.3018 -1.2604 C.ar 1 UNK -0.0333
12 C3 -1.7741 -0.4738 0.1566 C.ar 1 UNK 0.2006
13 C4 2.9691 1.2329 -0.5075 C.ar 1 UNK 0.0247
14 C5 2.9939 0.5963 0.7334 C.ar 1 UNK -0.0392
15 C6 2.1029 0.7839 -1.5044 C.ar 1 UNK -0.0392
16 C7 -1.7714 0.8142 0.6291 C.ar 1 UNK 0.2572
17 C8 -2.8687 0.1961 -1.7249 C.ar 1 UNK 0.0481
18 C9 -2.8704 1.4921 -1.2583 C.ar 1 UNK 0.0496
19 C10 -1.2587 2.4964 2.2299 C.3 1 UNK 0.0805
20 H -1.5813 -1.8424 1.7641 H 1 UNK 0.1754
21 H1 4.4319 2.6470 -0.0523 H 1 UNK 0.1423
22 H2 3.8029 2.7780 -1.6318 H 1 UNK 0.1423
23 H3 2.1716 -0.9607 1.8953 H 1 UNK 0.0638
24 H4 0.6210 -0.6340 -1.9979 H 1 UNK 0.0638
25 H5 3.6344 0.9287 1.4711 H 1 UNK 0.0636
26 H6 2.0843 1.2550 -2.4224 H 1 UNK 0.0636
27 H7 -3.3018 -0.0073 -2.6393 H 1 UNK 0.0846
28 H8 -3.3046 2.2307 -1.8336 H 1 UNK 0.0846
29 H9 -0.7865 2.6093 3.1834 H 1 UNK 0.0660
30 H10 -2.2795 2.8098 2.2981 H 1 UNK 0.0660
31 H11 -0.7488 3.0971 1.5060 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 5 1
4 1 9 1
5 4 16 1
6 4 19 1
7 5 12 1
8 6 12 ar
9 6 17 ar
10 7 13 1
11 8 16 ar
12 8 18 ar
13 9 10 ar
14 9 11 ar
15 10 14 ar
16 11 15 ar
17 12 16 ar
18 13 14 ar
19 13 15 ar
20 17 18 ar
21 5 20 1
22 7 21 1
23 7 22 1
24 10 23 1
25 11 24 1
26 14 25 1
27 15 26 1
28 17 27 1
29 18 28 1
30 19 29 1
31 19 30 1
32 19 31 1
@<TRIPOS>MOLECULE
FDBD00530
33 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -1.8879 2.7220 -0.4414 F 1 UNK -0.1658
2 F1 -3.4553 1.4838 -1.2994 F 1 UNK -0.1658
3 F2 -3.3819 1.8058 0.8554 F 1 UNK -0.1658
4 O 2.0674 1.7805 0.7722 O.2 1 UNK -0.2724
5 O1 2.4841 -2.5053 -0.8809 O.2 1 UNK -0.2518
6 O2 -4.1570 -2.2094 0.4084 O.2 1 UNK -0.3961
7 O3 -4.4517 -0.0558 0.0722 O.2 1 UNK -0.1300
8 N 1.8541 -0.4057 -0.0390 N.am 1 UNK -0.1925
9 N1 4.0288 -0.8352 -0.3775 N.am 1 UNK -0.2851
10 N2 -3.7096 -1.0556 0.2120 N.4 1 UNK 0.0065
11 C 4.0433 0.5170 0.1118 C.3 1 UNK 0.1073
12 C1 2.5468 0.7404 0.3357 C.2 1 UNK 0.2504
13 C2 4.5739 1.4809 -0.9416 C.3 1 UNK -0.0353
14 C3 4.8021 0.6214 1.4282 C.3 1 UNK -0.0353
15 C4 2.7483 -1.3786 -0.4794 C.2 1 UNK 0.3138
16 C5 0.4739 -0.5607 0.0224 C.ar 1 UNK 0.0461
17 C6 -0.3650 0.5459 -0.1326 C.ar 1 UNK -0.0259
18 C7 -0.0817 -1.8244 0.2394 C.ar 1 UNK -0.0376
19 C8 -1.7498 0.3901 -0.0711 C.ar 1 UNK 0.0865
20 C9 -2.3005 -0.8730 0.1457 C.ar 1 UNK 0.1333
21 C10 -1.4665 -1.9803 0.3011 C.ar 1 UNK -0.0293
22 C11 -2.6157 1.5963 -0.2416 C.3 1 UNK 0.4196
23 H -5.0820 -2.3515 0.4555 H 1 UNK 0.3292
24 H1 4.8451 -1.3303 -0.6177 H 1 UNK 0.1513
25 H2 4.0099 1.3689 -1.8439 H 1 UNK 0.0255
26 H3 5.6038 1.2654 -1.1357 H 1 UNK 0.0255
27 H4 4.4807 2.4854 -0.5851 H 1 UNK 0.0255
28 H5 4.3928 -0.0730 2.1319 H 1 UNK 0.0255
29 H6 4.7117 1.6153 1.8141 H 1 UNK 0.0255
30 H7 5.8349 0.3953 1.2635 H 1 UNK 0.0255
31 H8 0.0410 1.4810 -0.2930 H 1 UNK 0.0642
32 H9 0.5341 -2.6445 0.3543 H 1 UNK 0.0637
33 H10 -1.8740 -2.9148 0.4617 H 1 UNK 0.0641
@<TRIPOS>BOND
1 1 22 1
2 2 22 1
3 3 22 1
4 4 12 2
5 5 15 2
6 6 10 1
7 7 10 2
8 8 12 am
9 8 15 am
10 8 16 1
11 9 11 1
12 9 15 am
13 10 20 1
14 11 12 1
15 11 13 1
16 11 14 1
17 16 17 ar
18 16 18 ar
19 17 19 ar
20 18 21 ar
21 19 20 ar
22 19 22 1
23 20 21 ar
24 6 23 1
25 9 24 1
26 13 25 1
27 13 26 1
28 13 27 1
29 14 28 1
30 14 29 1
31 14 30 1
32 17 31 1
33 18 32 1
34 21 33 1
@<TRIPOS>MOLECULE
FDBD00531
180 187 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 5.5356 9.6934 0.9237 O.2 1 UNK -0.2735
2 O1 6.8071 11.7991 -0.9915 O.2 1 UNK -0.2738
3 O2 6.7034 5.5359 -1.1701 O.2 1 UNK -0.2738
4 O3 9.9319 3.9714 2.0345 O.2 1 UNK -0.2738
5 O4 7.3096 14.7009 1.9688 O.2 1 UNK -0.2743
6 O5 9.9488 -0.4460 0.9904 O.2 1 UNK -0.2738
7 O6 6.8434 -14.0118 -1.0850 O.2 1 UNK -0.2738
8 O7 3.0657 -14.0338 2.2441 O.2 1 UNK -0.2758
9 O8 5.9579 -9.6212 -2.2036 O.2 1 UNK -0.2738
10 O9 6.3626 -3.0646 -0.2268 O.2 1 UNK -0.2737
11 O10 8.1995 -7.2255 1.1354 O.2 1 UNK -0.2738
12 O11 5.8644 -4.3716 2.9280 O.3 1 UNK -0.3927
13 O12 1.5172 -2.4272 0.0836 O.3 1 UNK -0.5068
14 N 4.6867 10.2099 -1.1011 N.am 1 UNK -0.2884
15 N1 6.4532 7.2928 0.2338 N.am 1 UNK -0.3025
16 N2 5.6726 13.6613 -0.3831 N.am 1 UNK -0.3052
17 N3 8.5081 4.2614 0.2931 N.am 1 UNK -0.3025
18 N4 2.5163 8.9429 1.4393 N.pl3 1 UNK -0.2787
19 N5 8.6836 1.3502 0.4403 N.am 1 UNK -0.3022
20 N6 8.6538 13.2803 0.8459 N.am 1 UNK -0.3280
21 N7 7.9178 -2.1544 1.1461 N.am 1 UNK -0.3021
22 N8 5.2020 -13.4139 1.7677 N.am 1 UNK -0.3040
23 N9 2.4939 11.1869 1.4308 N.pl3 1 UNK -0.2919
24 N10 6.9315 -12.0058 -0.0389 N.am 1 UNK -0.3021
25 N11 6.9233 -9.1627 -0.2058 N.am 1 UNK -0.3022
26 N12 1.7806 10.0731 -0.3370 N.pl3 1 UNK -0.2919
27 N13 6.7805 -5.5747 0.5013 N.am 1 UNK -0.3006
28 N14 2.2681 -8.5180 -1.8346 N.4 1 UNK -0.3604
29 N15 9.8982 -13.1575 -0.1742 N.4 1 UNK -0.3481
30 N16 10.2312 -14.5201 -1.8021 N.3 1 UNK -0.2440
31 C 4.4639 11.5937 -0.7377 C.3 1 UNK 0.1023
32 C1 3.5985 12.0981 -1.9075 C.3 1 UNK -0.0243
33 C2 3.6046 11.0061 -3.0012 C.3 1 UNK -0.0350
34 C3 4.3184 9.7657 -2.4289 C.3 1 UNK 0.0156
35 C4 5.2316 9.3546 -0.2090 C.2 1 UNK 0.2365
36 C5 5.4813 7.9332 -0.6363 C.3 1 UNK 0.0997
37 C6 5.7572 12.3588 -0.7171 C.2 1 UNK 0.2340
38 C7 4.1693 7.1293 -0.7352 C.3 1 UNK -0.0231
39 C8 3.5796 6.8824 0.6659 C.3 1 UNK -0.0201
40 C9 8.0457 5.5521 0.7793 C.3 1 UNK 0.0996
41 C10 7.0048 6.1227 -0.1431 C.2 1 UNK 0.2340
42 C11 9.2018 6.5587 0.9710 C.3 1 UNK -0.0236
43 C12 2.2604 7.6620 0.8078 C.3 1 UNK 0.0646
44 C13 10.1873 6.5195 -0.2130 C.3 1 UNK -0.0446
45 C14 6.8879 14.4548 -0.3397 C.3 1 UNK 0.0879
46 C15 9.5393 7.1363 -1.4664 C.3 1 UNK -0.0626
47 C16 11.4540 7.3162 0.1498 C.3 1 UNK -0.0626
48 C17 9.4271 3.5721 0.9977 C.2 1 UNK 0.2343
49 C18 9.8319 2.2357 0.4459 C.3 1 UNK 0.1034
50 C19 7.6360 14.1559 0.9272 C.2 1 UNK 0.2277
51 C20 10.3742 2.3768 -0.9898 C.3 1 UNK -0.0006
52 C21 2.2559 10.0611 0.8261 C.cat 1 UNK 0.3410
53 C22 11.6717 3.1771 -0.9778 C.3 1 UNK -0.0445
54 C23 7.6288 -0.8085 0.6820 C.3 1 UNK 0.1034
55 C24 8.8642 0.0447 0.7186 C.2 1 UNK 0.2343
56 C25 6.4299 -13.9807 1.2511 C.3 1 UNK 0.0998
57 C26 6.1099 -15.4840 1.0934 C.3 1 UNK -0.0177
58 C27 6.5416 -0.1752 1.5716 C.3 1 UNK -0.0007
59 C28 6.3073 -7.8488 -0.1465 C.3 1 UNK 0.1034
60 C29 4.6049 -15.6556 1.3899 C.3 1 UNK 0.0261
61 C30 7.2930 -11.3158 -1.2637 C.3 1 UNK 0.1048
62 C31 12.7719 2.7080 -0.2559 C.3 1 UNK -0.0508
63 C32 11.7580 4.3773 -1.6880 C.3 1 UNK -0.0579
64 C33 4.9662 -7.9292 0.6065 C.3 1 UNK 0.0013
65 C34 6.7531 -13.3399 -0.0694 C.2 1 UNK 0.2340
66 C35 7.5529 -4.5481 1.1800 C.3 1 UNK 0.1226
67 C36 4.1906 -14.2903 1.8484 C.2 1 UNK 0.2137
68 C37 13.9570 3.4468 -0.2345 C.3 1 UNK -0.0176
69 C38 8.8249 -11.1812 -1.3486 C.3 1 UNK 0.0160
70 C39 6.6658 -9.9530 -1.2664 C.2 1 UNK 0.2343
71 C40 3.8876 -8.4463 -0.3367 C.3 1 UNK -0.0201
72 C41 7.2216 -3.1876 0.6323 C.2 1 UNK 0.2362
73 C42 7.1887 -6.8575 0.5585 C.2 1 UNK 0.2343
74 C43 14.0420 4.6540 -0.9374 C.3 1 UNK -0.0179
75 C44 5.1842 -0.7538 1.1947 C.3 1 UNK -0.0449
76 C45 12.9430 5.1169 -1.6657 C.3 1 UNK -0.0538
77 C46 3.5295 -9.7783 -0.5226 C.3 1 UNK 0.0029
78 C47 7.2587 -4.5896 2.6926 C.3 1 UNK 0.0711
79 C48 3.0814 -7.6679 -1.1715 C.3 1 UNK 0.0060
80 C49 2.5107 -9.7894 -1.4654 C.3 1 UNK 0.0467
81 C50 9.4589 -12.5669 -1.2983 C.3 1 UNK 0.0375
82 C51 15.0559 2.9783 0.4892 C.3 1 UNK -0.0540
83 C52 15.2263 5.3941 -0.9096 C.3 1 UNK -0.0540
84 C53 4.4873 -0.2393 0.0984 C.3 1 UNK -0.0551
85 C54 4.6413 -1.8016 1.9430 C.3 1 UNK -0.0551
86 C55 4.0179 -10.9506 0.0542 C.3 1 UNK -0.0523
87 C56 16.2442 3.7123 0.5047 C.3 1 UNK -0.0612
88 C57 1.9171 -10.9814 -1.8815 C.3 1 UNK -0.0378
89 C58 16.3282 4.9205 -0.1924 C.3 1 UNK -0.0612
90 C59 9.6758 -13.4310 -2.3691 C.3 1 UNK 0.0485
91 C60 3.4410 -12.1518 -0.3744 C.3 1 UNK -0.0611
92 C61 3.2578 -0.7931 -0.2673 C.3 1 UNK -0.0199
93 C62 3.4214 -2.3676 1.5647 C.3 1 UNK -0.0199
94 C63 2.4047 -12.1657 -1.3173 C.3 1 UNK -0.0598
95 C64 2.7303 -1.8636 0.4596 C.3 1 UNK 0.1169
96 C65 10.3763 -14.3806 -0.4687 C.3 1 UNK 0.0935
97 H 5.6893 -4.3995 3.8817 H 1 UNK 0.2095
98 H1 1.0534 -2.0897 -0.6573 H 1 UNK 0.2921
99 H2 6.7058 7.7094 1.0893 H 1 UNK 0.1495
100 H3 4.8014 14.0683 -0.1720 H 1 UNK 0.1492
101 H4 8.1512 3.8930 -0.5472 H 1 UNK 0.1495
102 H5 2.8938 8.9667 2.3482 H 1 UNK 0.2578
103 H6 7.7855 1.6980 0.2362 H 1 UNK 0.1495
104 H7 9.1733 13.0533 1.6508 H 1 UNK 0.1450
105 H8 8.8793 12.8664 -0.0185 H 1 UNK 0.1450
106 H9 8.6124 -2.3095 1.8263 H 1 UNK 0.1495
107 H10 5.1173 -12.4703 2.0355 H 1 UNK 0.1494
108 H11 2.8663 11.1870 2.3422 H 1 UNK 0.2545
109 H12 2.3018 12.0394 0.9774 H 1 UNK 0.2545
110 H13 6.8185 -11.5057 0.8016 H 1 UNK 0.1495
111 H14 7.5182 -9.4704 0.5158 H 1 UNK 0.1495
112 H15 1.5972 9.2253 -0.8026 H 1 UNK 0.2545
113 H16 1.5916 10.9303 -0.7827 H 1 UNK 0.2545
114 H17 5.9655 -5.3350 0.0037 H 1 UNK 0.1496
115 H18 1.5918 -8.2456 -2.4961 H 1 UNK 0.1653
116 H19 9.8741 -12.7577 0.7251 H 1 UNK 0.1665
117 H20 4.0242 11.7094 0.2309 H 1 UNK 0.0597
118 H21 4.0069 13.0069 -2.2976 H 1 UNK 0.0288
119 H22 2.5994 12.2929 -1.5778 H 1 UNK 0.0288
120 H23 4.1273 11.3599 -3.8652 H 1 UNK 0.0281
121 H24 2.6034 10.7605 -3.2880 H 1 UNK 0.0281
122 H25 3.6595 8.9237 -2.3874 H 1 UNK 0.0465
123 H26 5.1494 9.4385 -3.0181 H 1 UNK 0.0465
124 H27 5.8999 7.9545 -1.6208 H 1 UNK 0.0594
125 H28 4.3677 6.1883 -1.2043 H 1 UNK 0.0289
126 H29 3.4639 7.6889 -1.3133 H 1 UNK 0.0289
127 H30 4.2733 7.2156 1.4093 H 1 UNK 0.0296
128 H31 3.3937 5.8369 0.7971 H 1 UNK 0.0296
129 H32 7.6090 5.3840 1.7416 H 1 UNK 0.0594
130 H33 9.7287 6.3158 1.8701 H 1 UNK 0.0290
131 H34 8.7844 7.5423 1.0278 H 1 UNK 0.0290
132 H35 1.8353 7.8215 -0.1611 H 1 UNK 0.0655
133 H36 1.5786 7.0991 1.4105 H 1 UNK 0.0655
134 H37 10.4439 5.5012 -0.4181 H 1 UNK 0.0296
135 H38 6.6363 15.4944 -0.3685 H 1 UNK 0.0558
136 H39 7.5019 14.2129 -1.1819 H 1 UNK 0.0558
137 H40 9.2798 8.1554 -1.2689 H 1 UNK 0.0232
138 H41 8.6571 6.5861 -1.7192 H 1 UNK 0.0232
139 H42 10.2308 7.0960 -2.2820 H 1 UNK 0.0232
140 H43 11.1898 8.3329 0.3535 H 1 UNK 0.0232
141 H44 12.1424 7.2837 -0.6687 H 1 UNK 0.0232
142 H45 11.9100 6.8857 1.0167 H 1 UNK 0.0232
143 H46 10.6054 1.8313 1.0649 H 1 UNK 0.0598
144 H47 9.6507 2.8829 -1.5942 H 1 UNK 0.0336
145 H48 10.5642 1.4036 -1.3919 H 1 UNK 0.0336
146 H49 7.2821 -0.8662 -0.3286 H 1 UNK 0.0598
147 H50 7.2797 -13.8238 1.8821 H 1 UNK 0.0595
148 H51 6.6892 -16.0581 1.7860 H 1 UNK 0.0292
149 H52 6.3472 -15.8247 0.1072 H 1 UNK 0.0292
150 H53 6.5319 0.8846 1.4246 H 1 UNK 0.0336
151 H54 6.7497 -0.3884 2.5993 H 1 UNK 0.0336
152 H55 6.1534 -7.5227 -1.1539 H 1 UNK 0.0598
153 H56 4.4453 -16.3835 2.1578 H 1 UNK 0.0359
154 H57 4.0469 -16.0029 0.5455 H 1 UNK 0.0359
155 H58 6.9421 -11.8734 -2.1068 H 1 UNK 0.0598
156 H59 12.7091 1.8169 0.2608 H 1 UNK 0.0626
157 H60 10.9472 4.7171 -2.2285 H 1 UNK 0.0620
158 H61 4.6956 -6.9558 0.9590 H 1 UNK 0.0337
159 H62 5.0626 -8.5946 1.4389 H 1 UNK 0.0337
160 H63 8.5930 -4.7372 1.0147 H 1 UNK 0.0618
161 H64 9.1781 -10.5970 -0.5247 H 1 UNK 0.0351
162 H65 9.0909 -10.6997 -2.2664 H 1 UNK 0.0351
163 H66 13.0067 6.0052 -2.1872 H 1 UNK 0.0624
164 H67 7.5380 -5.5465 3.0814 H 1 UNK 0.0580
165 H68 7.8208 -3.8207 3.1801 H 1 UNK 0.0580
166 H69 3.1033 -6.6403 -1.2636 H 1 UNK 0.0810
167 H70 14.9900 2.0909 1.0119 H 1 UNK 0.0624
168 H71 15.2875 6.2899 -1.4183 H 1 UNK 0.0624
169 H72 4.8801 0.5485 -0.4403 H 1 UNK 0.0621
170 H73 5.1405 -2.1566 2.7735 H 1 UNK 0.0621
171 H74 4.7682 -10.9332 0.7626 H 1 UNK 0.0624
172 H75 17.0601 3.3624 1.0309 H 1 UNK 0.0618
173 H76 1.1525 -10.9895 -2.5745 H 1 UNK 0.0638
174 H77 17.2054 5.4639 -0.1775 H 1 UNK 0.0618
175 H78 9.4609 -13.2736 -3.3661 H 1 UNK 0.0848
176 H79 3.7857 -13.0446 0.0117 H 1 UNK 0.0618
177 H80 2.7394 -0.4117 -1.0740 H 1 UNK 0.0654
178 H81 3.0307 -3.1578 2.1013 H 1 UNK 0.0654
179 H82 1.9924 -13.0680 -1.6017 H 1 UNK 0.0618
180 H83 10.7722 -15.0695 0.1899 H 1 UNK 0.1027
@<TRIPOS>BOND
1 35 1 2
2 37 2 2
3 41 3 2
4 48 4 2
5 50 5 2
6 55 6 2
7 65 7 2
8 67 8 2
9 70 9 2
10 72 10 2
11 73 11 2
12 78 12 1
13 95 13 1
14 14 31 1
15 14 34 1
16 35 14 am
17 15 36 1
18 41 15 am
19 37 16 am
20 16 45 1
21 17 40 1
22 48 17 am
23 43 18 1
24 18 52 1
25 19 49 1
26 55 19 am
27 50 20 am
28 54 21 1
29 21 72 am
30 56 22 1
31 22 67 am
32 52 23 1
33 61 24 1
34 24 65 am
35 59 25 1
36 25 70 am
37 52 26 2
38 66 27 1
39 27 73 am
40 79 28 1
41 28 80 1
42 81 29 1
43 29 96 1
44 90 30 1
45 30 96 1
46 31 32 1
47 31 37 1
48 33 32 1
49 34 33 1
50 36 35 1
51 36 38 1
52 38 39 1
53 39 43 1
54 40 41 1
55 40 42 1
56 42 44 1
57 44 46 1
58 44 47 1
59 45 50 1
60 49 48 1
61 49 51 1
62 51 53 1
63 53 62 1
64 53 63 1
65 54 55 1
66 58 54 1
67 56 57 1
68 65 56 1
69 57 60 1
70 75 58 1
71 59 64 1
72 73 59 1
73 60 67 1
74 61 69 1
75 70 61 1
76 62 68 1
77 63 76 1
78 64 71 1
79 72 66 1
80 66 78 1
81 68 74 1
82 68 82 1
83 69 81 1
84 71 77 1
85 71 79 1
86 76 74 1
87 74 83 1
88 84 75 1
89 75 85 1
90 77 80 1
91 77 86 1
92 80 88 1
93 81 90 1
94 82 87 1
95 83 89 1
96 92 84 1
97 85 93 1
98 86 91 1
99 87 89 1
100 88 94 1
101 91 94 1
102 92 95 1
103 93 95 1
104 12 97 1
105 13 98 1
106 15 99 1
107 16 100 1
108 17 101 1
109 18 102 1
110 19 103 1
111 20 104 1
112 20 105 1
113 21 106 1
114 22 107 1
115 23 108 1
116 23 109 1
117 24 110 1
118 25 111 1
119 26 112 1
120 26 113 1
121 27 114 1
122 28 115 1
123 29 116 1
124 31 117 1
125 32 118 1
126 32 119 1
127 33 120 1
128 33 121 1
129 34 122 1
130 34 123 1
131 36 124 1
132 38 125 1
133 38 126 1
134 39 127 1
135 39 128 1
136 40 129 1
137 42 130 1
138 42 131 1
139 43 132 1
140 43 133 1
141 44 134 1
142 45 135 1
143 45 136 1
144 46 137 1
145 46 138 1
146 46 139 1
147 47 140 1
148 47 141 1
149 47 142 1
150 49 143 1
151 51 144 1
152 51 145 1
153 54 146 1
154 56 147 1
155 57 148 1
156 57 149 1
157 58 150 1
158 58 151 1
159 59 152 1
160 60 153 1
161 60 154 1
162 61 155 1
163 62 156 1
164 63 157 1
165 64 158 1
166 64 159 1
167 66 160 1
168 69 161 1
169 69 162 1
170 76 163 1
171 78 164 1
172 78 165 1
173 79 166 1
174 82 167 1
175 83 168 1
176 84 169 1
177 85 170 1
178 86 171 1
179 87 172 1
180 88 173 1
181 89 174 1
182 90 175 1
183 91 176 1
184 92 177 1
185 93 178 1
186 94 179 1
187 96 180 1
@<TRIPOS>MOLECULE
FDBD00532
18 18 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 7.4171 -2.9973 -0.0911 N.ar 1 UNK -0.2440
2 H 8.1806 -3.6051 -0.2207 H 1 UNK 0.3105
3 C 6.1840 -3.3704 0.2983 C.ar 1 UNK 0.2868
4 H1 5.8626 -4.3269 0.5147 H 1 UNK 0.1623
5 N1 5.4550 -2.2370 0.3474 N.ar 1 UNK -0.0516
6 C1 6.1793 -1.1539 0.0033 C.ar 1 UNK 0.1822
7 H2 5.8685 -0.1709 -0.0430 H 1 UNK 0.1167
8 C2 7.4445 -1.6669 -0.2755 C.ar 1 UNK 0.1509
9 C3 8.6769 -0.8867 -0.7187 C.3 1 UNK 0.0529
10 H3 9.2229 -1.4588 -1.4395 H 1 UNK 0.0402
11 H4 8.3738 0.0409 -1.1576 H 1 UNK 0.0402
12 C4 9.5711 -0.6093 0.5036 C.3 1 UNK -0.0278
13 H5 9.8710 -1.5371 0.9443 H 1 UNK 0.0817
14 H6 9.0253 -0.0336 1.2216 H 1 UNK 0.0817
15 N2 10.7625 0.1394 0.0786 N.4 1 UNK 0.2188
16 H7 11.2827 -0.4094 -0.6059 H 1 UNK 0.1994
17 H8 10.4764 1.0238 -0.3413 H 1 UNK 0.1994
18 H9 11.3551 0.3234 0.8881 H 1 UNK 0.1994
@<TRIPOS>BOND
1 8 1 ar
2 1 3 ar
3 12 15 1
4 5 6 ar
5 3 5 ar
6 9 8 1
7 9 12 1
8 8 6 ar
9 1 2 1
10 15 18 1
11 15 17 1
12 15 16 1
13 9 11 1
14 9 10 1
15 12 14 1
16 12 13 1
17 6 7 1
18 3 4 1
@<TRIPOS>MOLECULE
FDBD00533
27 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.7394 -2.1169 -1.0894 O.3 1 UNK -0.3819
2 O1 -2.2941 1.0781 -1.7979 O.3 1 UNK -0.5033
3 O2 -3.6584 0.5842 0.5722 O.3 1 UNK -0.5033
4 N 2.6359 1.0243 0.7030 N.4 1 UNK 0.2269
5 C 1.6787 -1.1447 -0.0373 C.3 1 UNK 0.1198
6 C1 0.2684 -0.6866 0.1208 C.ar 1 UNK -0.0104
7 C2 2.6376 0.0193 -0.3576 C.3 1 UNK -0.0030
8 C3 -0.3658 -0.0099 -0.9212 C.ar 1 UNK -0.0107
9 C4 -0.4164 -0.9343 1.3105 C.ar 1 UNK -0.0523
10 C5 -1.6849 0.4191 -0.7732 C.ar 1 UNK 0.1586
11 C6 -1.7353 -0.5053 1.4585 C.ar 1 UNK -0.0162
12 C7 -2.3696 0.1713 0.4166 C.ar 1 UNK 0.1582
13 C8 3.5645 2.1013 0.3950 C.3 1 UNK -0.0448
14 H 1.1361 -2.8493 -0.8880 H 1 UNK 0.2105
15 H1 -1.8271 1.2405 -2.5938 H 1 UNK 0.2923
16 H2 -4.0917 1.0393 -0.1228 H 1 UNK 0.2923
17 H3 2.9127 0.5847 1.5808 H 1 UNK 0.2012
18 H4 1.6969 1.4146 0.7824 H 1 UNK 0.2012
19 H5 1.9918 -1.5721 0.8923 H 1 UNK 0.0698
20 H6 3.6291 -0.3677 -0.4678 H 1 UNK 0.0843
21 H7 2.3072 0.4862 -1.2619 H 1 UNK 0.0843
22 H8 0.1408 0.1733 -1.8014 H 1 UNK 0.0659
23 H9 0.0529 -1.4350 2.0813 H 1 UNK 0.0622
24 H10 -2.2418 -0.6885 2.3388 H 1 UNK 0.0655
25 H11 4.5546 1.7049 0.3090 H 1 UNK 0.0777
26 H12 3.5387 2.8295 1.1786 H 1 UNK 0.0777
27 H13 3.2830 2.5616 -0.5290 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 5 1
2 2 10 1
3 3 12 1
4 4 7 1
5 4 13 1
6 5 6 1
7 5 7 1
8 6 8 ar
9 6 9 ar
10 8 10 ar
11 9 11 ar
12 10 12 ar
13 11 12 ar
14 1 14 1
15 2 15 1
16 3 16 1
17 4 17 1
18 4 18 1
19 5 19 1
20 7 20 1
21 7 21 1
22 8 22 1
23 9 23 1
24 11 24 1
25 13 25 1
26 13 26 1
27 13 27 1
@<TRIPOS>MOLECULE
FDBD00534
51 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 3.1175 1.1281 -0.4074 S.O2 1 UNK 0.0294
2 O 3.6898 0.2319 -1.3999 O.2 1 UNK -0.1582
3 O1 1.9971 1.9869 -0.7588 O.2 1 UNK -0.1582
4 N -1.6291 -3.1312 -0.4934 N.4 1 UNK 0.2296
5 N1 -4.1085 2.1539 -0.0160 N.4 1 UNK 0.2309
6 N2 4.3529 2.1086 0.2532 N.3 1 UNK -0.1976
7 C -2.2225 -1.1326 0.2684 C.3 1 UNK 0.0119
8 C1 -0.8023 -1.2165 0.2985 C.3 1 UNK 0.0101
9 C2 -3.0444 0.0212 0.6868 C.3 1 UNK -0.0044
10 C3 -0.4561 -2.4802 -0.1845 C.3 1 UNK -0.0193
11 C4 1.5575 -0.7511 0.5870 C.3 1 UNK -0.0195
12 C5 -3.3201 1.0097 -0.4609 C.3 1 UNK -0.0320
13 C6 0.2250 -0.3357 0.6914 C.3 1 UNK -0.0403
14 C7 -2.7021 -2.3250 -0.2229 C.3 1 UNK -0.0299
15 C8 2.6512 0.1765 1.0019 C.3 1 UNK 0.0845
16 C9 0.8715 -2.9091 -0.2945 C.3 1 UNK -0.0091
17 C10 1.8734 -2.0184 0.1012 C.3 1 UNK -0.0436
18 C11 -4.3148 3.0960 -1.1171 C.3 1 UNK -0.0433
19 C12 -3.4547 2.8230 1.1097 C.3 1 UNK -0.0433
20 C13 5.7186 1.5641 0.3574 C.3 1 UNK 0.0055
21 H -1.6986 -3.9829 0.0635 H 1 UNK 0.2016
22 H1 -1.6293 -3.3638 -1.4865 H 1 UNK 0.2016
23 H2 -5.0187 1.8134 0.2939 H 1 UNK 0.2028
24 H3 4.0600 2.3634 1.1964 H 1 UNK 0.1473
25 H4 -2.7765 -0.2726 0.5819 H 1 UNK 0.0359
26 H5 -0.7079 -0.2267 0.6937 H 1 UNK 0.0360
27 H6 -2.5304 0.5407 1.4684 H 1 UNK 0.0321
28 H7 -3.9887 -0.3602 1.0151 H 1 UNK 0.0321
29 H8 0.3485 -3.1477 -0.4125 H 1 UNK 0.0853
30 H9 0.9082 -1.5275 0.2398 H 1 UNK 0.0317
31 H10 -2.3860 1.3620 -0.8459 H 1 UNK 0.0814
32 H11 -3.8786 0.4952 -1.2147 H 1 UNK 0.0814
33 H12 0.0528 -0.0931 1.7192 H 1 UNK 0.0273
34 H13 0.1533 0.4684 -0.0109 H 1 UNK 0.0273
35 H14 -3.3324 -2.7910 0.5054 H 1 UNK 0.0817
36 H15 -3.2760 -2.1583 -1.1105 H 1 UNK 0.0817
37 H16 2.3033 0.8243 1.7792 H 1 UNK 0.0518
38 H17 3.4889 -0.3766 1.3723 H 1 UNK 0.0518
39 H18 1.0458 -3.1512 -1.3221 H 1 UNK 0.0320
40 H19 0.9503 -3.7284 0.3892 H 1 UNK 0.0320
41 H20 2.4296 -2.5095 0.8721 H 1 UNK 0.0270
42 H21 2.3703 -1.7993 -0.8207 H 1 UNK 0.0270
43 H22 -3.3681 3.4632 -1.4544 H 1 UNK 0.0777
44 H23 -4.9148 3.9147 -0.7784 H 1 UNK 0.0777
45 H24 -4.8124 2.5988 -1.9234 H 1 UNK 0.0777
46 H25 -2.4970 3.1868 0.8010 H 1 UNK 0.0777
47 H26 -3.3301 2.1284 1.9140 H 1 UNK 0.0777
48 H27 -4.0591 3.6430 1.4371 H 1 UNK 0.0777
49 H28 6.0656 1.2830 -0.6149 H 1 UNK 0.0405
50 H29 5.7125 0.7055 0.9959 H 1 UNK 0.0405
51 H30 6.3691 2.3085 0.7668 H 1 UNK 0.0405
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 6 1
4 1 15 1
5 4 10 1
6 4 14 1
7 5 12 1
8 5 18 1
9 5 19 1
10 6 20 1
11 7 8 1
12 7 9 1
13 7 14 1
14 8 10 1
15 8 13 1
16 9 12 1
17 10 16 1
18 11 13 1
19 11 15 1
20 11 17 1
21 16 17 1
22 4 21 1
23 4 22 1
24 5 23 1
25 6 24 1
26 7 25 1
27 8 26 1
28 9 27 1
29 9 28 1
30 10 29 1
31 11 30 1
32 12 31 1
33 12 32 1
34 13 33 1
35 13 34 1
36 14 35 1
37 14 36 1
38 15 37 1
39 15 38 1
40 16 39 1
41 16 40 1
42 17 41 1
43 17 42 1
44 18 43 1
45 18 44 1
46 18 45 1
47 19 46 1
48 19 47 1
49 19 48 1
50 20 49 1
51 20 50 1
52 20 51 1
@<TRIPOS>MOLECULE
FDBD00535
49 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.0224 -1.3931 1.4773 O.2 1 UNK -0.2118
2 O1 -2.3065 1.3803 -2.9133 O.2 1 UNK -0.2131
3 N 2.8516 0.2604 0.6228 N.4 1 UNK 0.2529
4 N1 5.2568 -0.1027 -0.9398 N.4 1 UNK 0.2405
5 N2 -0.7316 -0.1584 0.5209 N.ar 1 UNK -0.0942
6 N3 -2.6346 -0.5525 -1.7500 N.ar 1 UNK -0.1628
7 N4 -1.4506 -2.2860 1.3145 N.ar 1 UNK -0.1888
8 C 2.8530 -0.5608 -0.5940 C.3 1 UNK 0.0101
9 C1 3.8661 1.3172 0.5285 C.3 1 UNK 0.0101
10 C2 4.2412 -1.1588 -0.8471 C.3 1 UNK 0.0092
11 C3 5.2544 0.7191 0.2767 C.3 1 UNK 0.0092
12 C4 1.5276 0.8316 0.8620 C.3 1 UNK 0.0973
13 C5 6.5806 -0.6749 -1.1772 C.3 1 UNK -0.0427
14 C6 0.5759 -0.3389 1.0151 C.2 1 UNK 0.4415
15 C7 -1.3762 1.1124 0.4839 C.ar 1 UNK 0.2355
16 C8 -1.6023 -1.2924 0.3919 C.ar 1 UNK 0.3861
17 C9 -2.1355 1.5540 -0.6001 C.ar 1 UNK 0.1612
18 C10 -2.4975 -1.4380 -0.6692 C.ar 1 UNK 0.3024
19 C11 -1.2615 1.9615 1.6042 C.ar 1 UNK 0.0113
20 C12 -2.3175 0.7808 -1.8381 C.ar 1 UNK 0.4272
21 C13 -2.7322 2.8283 -0.5741 C.ar 1 UNK -0.0383
22 C14 -3.2312 -2.6319 -0.7626 C.ar 1 UNK 0.0199
23 C15 -1.8629 3.2203 1.6311 C.ar 1 UNK -0.0555
24 C16 -2.5964 3.6564 0.5373 C.ar 1 UNK -0.0605
25 C17 -3.0969 -3.6275 0.1923 C.ar 1 UNK -0.0369
26 C18 -2.1961 -3.4064 1.2071 C.ar 1 UNK 0.0345
27 H 3.0838 -0.3384 1.4152 H 1 UNK 0.2045
28 H1 5.0260 0.4962 -1.7325 H 1 UNK 0.2035
29 H2 -3.0154 -0.9467 -2.5678 H 1 UNK 0.4571
30 H3 2.5765 0.0489 -1.4287 H 1 UNK 0.0868
31 H4 2.1534 -1.3606 -0.4681 H 1 UNK 0.0868
32 H5 3.8832 1.8696 1.4447 H 1 UNK 0.0868
33 H6 3.6164 1.9598 -0.2897 H 1 UNK 0.0868
34 H7 4.4919 -1.8163 -0.0410 H 1 UNK 0.0868
35 H8 4.2193 -1.6947 -1.7730 H 1 UNK 0.0868
36 H9 5.9630 1.5130 0.1648 H 1 UNK 0.0868
37 H10 5.5163 0.0996 1.1089 H 1 UNK 0.0868
38 H11 1.2330 1.4418 0.0339 H 1 UNK 0.0964
39 H12 1.5246 1.4499 1.7352 H 1 UNK 0.0964
40 H13 6.8472 -1.3092 -0.3577 H 1 UNK 0.0778
41 H14 7.2989 0.1131 -1.2667 H 1 UNK 0.0778
42 H15 6.5648 -1.2475 -2.0810 H 1 UNK 0.0778
43 H16 -0.7200 1.6443 2.4234 H 1 UNK 0.0684
44 H17 -3.2769 3.1530 -1.3883 H 1 UNK 0.0629
45 H18 -3.8796 -2.7699 -1.5535 H 1 UNK 0.0687
46 H19 -1.7624 3.8247 2.4616 H 1 UNK 0.0620
47 H20 -3.0387 4.5888 0.5472 H 1 UNK 0.0618
48 H21 -3.6495 -4.4977 0.1436 H 1 UNK 0.0635
49 H22 -2.0835 -4.1375 1.9267 H 1 UNK 0.0832
@<TRIPOS>BOND
1 1 14 2
2 2 20 2
3 3 8 1
4 3 9 1
5 3 12 1
6 4 10 1
7 4 11 1
8 4 13 1
9 5 14 am
10 5 15 ar
11 5 16 ar
12 6 18 ar
13 6 20 ar
14 7 16 ar
15 7 26 ar
16 8 10 1
17 9 11 1
18 12 14 1
19 15 17 ar
20 15 19 ar
21 16 18 ar
22 17 20 ar
23 17 21 ar
24 18 22 ar
25 19 23 ar
26 21 24 ar
27 22 25 ar
28 23 24 ar
29 25 26 ar
30 3 27 1
31 4 28 1
32 6 29 1
33 8 30 1
34 8 31 1
35 9 32 1
36 9 33 1
37 10 34 1
38 10 35 1
39 11 36 1
40 11 37 1
41 12 38 1
42 12 39 1
43 13 40 1
44 13 41 1
45 13 42 1
46 19 43 1
47 21 44 1
48 22 45 1
49 23 46 1
50 24 47 1
51 25 48 1
52 26 49 1
@<TRIPOS>MOLECULE
FDBD00536
43 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.2677 -2.0984 -1.6772 S.3 1 UNK -0.1308
2 S1 -5.7972 -2.3528 0.1605 S.2 1 UNK -0.0604
3 O 1.5340 0.2225 2.3431 O.2 1 UNK -0.2731
4 O1 4.6350 -0.1624 1.8941 O.co2 1 UNK -0.5433
5 O2 4.5751 1.4208 0.2448 O.co2 1 UNK -0.5433
6 O3 -1.6561 -0.0409 2.3015 O.2 1 UNK -0.2683
7 O4 -1.4479 1.9893 -0.0332 O.2 1 UNK -0.3872
8 O5 -0.0579 5.1208 -1.0733 O.co2 1 UNK -0.5462
9 O6 0.7858 3.5080 0.2959 O.co2 1 UNK -0.5462
10 N 2.3244 -1.0514 0.5215 N.am 1 UNK -0.2531
11 N1 -0.7414 -1.0612 0.3955 N.am 1 UNK -0.2963
12 N2 -2.6759 1.3767 -0.3190 N.2 1 UNK -0.0773
13 N3 -5.0331 -0.0475 -0.7249 N.ar 1 UNK -0.2233
14 N4 -7.1849 -0.7317 -1.4264 N.pl3 1 UNK -0.3375
15 C 1.5565 -2.2103 0.1024 C.3 1 UNK 0.1041
16 C1 0.4316 -1.6758 1.0149 C.3 1 UNK 0.1286
17 C2 1.4887 -0.6447 1.5023 C.2 1 UNK 0.2438
18 C3 3.5056 -0.6827 -0.0415 C.2 1 UNK 0.0638
19 C4 3.0496 -2.1351 -2.0780 C.3 1 UNK 0.0224
20 C5 3.9048 -1.1940 -1.2315 C.2 1 UNK -0.0149
21 C6 4.2928 0.3269 0.6870 C.2 1 UNK 0.0862
22 C7 -1.6577 -0.3095 1.1110 C.2 1 UNK 0.2684
23 C8 5.1772 -0.9029 -1.8655 C.2 1 UNK -0.0631
24 C9 -2.7822 0.2174 0.2574 C.2 1 UNK 0.1898
25 C10 6.3164 -0.8066 -1.1910 C.2 1 UNK -0.0984
26 C11 -4.0157 -0.5511 0.0620 C.ar 1 UNK 0.1067
27 C12 -4.2465 -1.7880 0.6268 C.ar 1 UNK 0.0067
28 C13 -6.0226 -0.9126 -0.7449 C.ar 1 UNK 0.1562
29 C14 -1.4154 3.2427 -0.6980 C.3 1 UNK 0.1569
30 C15 -0.1106 3.9346 -0.4165 C.2 1 UNK 0.0816
31 H -0.8856 -1.1871 -0.5702 H 1 UNK 0.1499
32 H1 -7.8853 -1.4229 -1.3972 H 1 UNK 0.1442
33 H2 -7.3262 0.0905 -1.9491 H 1 UNK 0.1442
34 H3 1.8611 -3.2321 0.1918 H 1 UNK 0.0644
35 H4 -0.1159 -2.3419 1.6485 H 1 UNK 0.0622
36 H5 3.1674 -1.8615 -3.1057 H 1 UNK 0.0426
37 H6 3.3897 -3.1280 -1.8699 H 1 UNK 0.0426
38 H7 5.1974 -0.7644 -2.8880 H 1 UNK 0.0615
39 H8 6.3232 -0.9409 -0.1678 H 1 UNK 0.0535
40 H9 7.1953 -0.5975 -1.6898 H 1 UNK 0.0535
41 H10 -3.5869 -2.2959 1.2367 H 1 UNK 0.0716
42 H11 -2.2229 3.8514 -0.3483 H 1 UNK 0.0787
43 H12 -1.5122 3.0862 -1.7521 H 1 UNK 0.0787
@<TRIPOS>BOND
1 1 15 1
2 1 19 1
3 2 27 ar
4 2 28 ar
5 3 17 2
6 4 21 ar
7 5 21 ar
8 6 22 2
9 7 12 1
10 7 29 1
11 8 30 ar
12 9 30 ar
13 10 15 1
14 10 17 am
15 10 18 1
16 11 16 1
17 11 22 am
18 12 24 2
19 13 26 ar
20 13 28 ar
21 14 28 1
22 15 16 1
23 16 17 1
24 18 20 2
25 18 21 1
26 19 20 1
27 20 23 1
28 22 24 1
29 23 25 2
30 24 26 1
31 26 27 ar
32 29 30 1
33 11 31 1
34 14 32 1
35 14 33 1
36 15 34 1
37 16 35 1
38 19 36 1
39 19 37 1
40 23 38 1
41 25 39 1
42 25 40 1
43 27 41 1
44 29 42 1
45 29 43 1
@<TRIPOS>MOLECULE
FDBD00537
30 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 4.2498 -2.8279 -0.1742 Cl 1 UNK -0.0835
2 S 0.3928 2.0876 0.1512 S.O2 1 UNK 0.0756
3 O 0.2245 2.6187 -1.1877 O.2 1 UNK -0.1499
4 O1 0.8819 2.9342 1.2221 O.2 1 UNK -0.1499
5 O2 -1.8268 0.6013 -1.4333 O.2 1 UNK -0.2512
6 N -1.0584 1.3325 0.6475 N.am 1 UNK -0.1693
7 N1 -3.0756 0.1610 0.4616 N.am 1 UNK -0.2982
8 C -4.1500 -0.5466 -0.1941 C.3 1 UNK 0.0128
9 C1 1.4824 0.6989 0.0592 C.ar 1 UNK 0.1087
10 C2 -3.8887 -2.0454 -0.2830 C.3 1 UNK -0.0402
11 C3 -1.9921 0.6815 -0.2198 C.2 1 UNK 0.3189
12 C4 1.5900 0.0020 -1.1318 C.ar 1 UNK -0.0337
13 C5 2.2081 0.3339 1.1801 C.ar 1 UNK -0.0337
14 C6 -3.7448 -2.6996 1.0838 C.3 1 UNK -0.0639
15 C7 2.4498 -1.0939 -1.2043 C.ar 1 UNK -0.0415
16 C8 3.0680 -0.7621 1.1075 C.ar 1 UNK -0.0415
17 C9 3.1889 -1.4760 -0.0846 C.ar 1 UNK 0.0411
18 H -1.2691 1.3467 1.6091 H 1 UNK 0.1781
19 H1 -3.1169 0.2779 1.4383 H 1 UNK 0.1503
20 H2 -4.2633 -0.1581 -1.1846 H 1 UNK 0.0462
21 H3 -5.0373 -0.4038 0.3867 H 1 UNK 0.0462
22 H4 -2.9855 -2.2031 -0.8346 H 1 UNK 0.0278
23 H5 -4.7318 -2.4919 -0.7674 H 1 UNK 0.0278
24 H6 1.0405 0.2899 -1.9565 H 1 UNK 0.0638
25 H7 2.1141 0.8664 2.0591 H 1 UNK 0.0638
26 H8 -2.9075 -2.2742 1.5965 H 1 UNK 0.0230
27 H9 -3.5912 -3.7514 0.9614 H 1 UNK 0.0230
28 H10 -4.6345 -2.5331 1.6544 H 1 UNK 0.0230
29 H11 2.5392 -1.6221 -2.0864 H 1 UNK 0.0633
30 H12 3.6147 -1.0447 1.9359 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 17 1
2 2 3 2
3 2 4 2
4 2 6 1
5 2 9 1
6 5 11 2
7 6 11 am
8 7 8 1
9 7 11 am
10 8 10 1
11 9 12 ar
12 9 13 ar
13 10 14 1
14 12 15 ar
15 13 16 ar
16 15 17 ar
17 16 17 ar
18 6 18 1
19 7 19 1
20 8 20 1
21 8 21 1
22 10 22 1
23 10 23 1
24 12 24 1
25 13 25 1
26 14 26 1
27 14 27 1
28 14 28 1
29 15 29 1
30 16 30 1
@<TRIPOS>MOLECULE
FDBD00538
60 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 1.5115 -3.7894 1.5532 F 1 UNK -0.2055
2 F1 2.3507 -2.6331 -2.4449 F 1 UNK -0.1659
3 F2 4.5021 -2.4719 -2.2218 F 1 UNK -0.1659
4 F3 3.2877 -3.1615 -0.5550 F 1 UNK -0.1659
5 F4 4.6666 2.8550 1.5978 F 1 UNK -0.1659
6 F5 5.0042 0.8755 2.4172 F 1 UNK -0.1659
7 F6 6.2041 1.5758 0.7444 F 1 UNK -0.1659
8 O -1.5360 3.1742 0.0742 O.3 1 UNK -0.3409
9 O1 -0.4030 1.4876 -1.1300 O.3 1 UNK -0.3385
10 O2 -8.3371 -0.6166 0.0097 O.2 1 UNK -0.1732
11 N -2.9240 0.6741 0.3204 N.4 1 UNK 0.2545
12 N1 -5.0871 -0.6454 -0.9768 N.4 1 UNK -0.0326
13 N2 -6.2169 -0.3618 0.9449 N.am 1 UNK -0.1032
14 N3 -6.4056 -0.7586 -1.2725 N.am 1 UNK 0.0473
15 C -1.5915 0.8884 0.9434 C.3 1 UNK 0.0578
16 C1 -0.7873 1.9579 0.1604 C.3 1 UNK 0.2078
17 C2 -3.6286 1.9635 0.1916 C.3 1 UNK -0.0064
18 C3 -2.7885 2.9729 -0.5770 C.3 1 UNK 0.0907
19 C4 -0.7542 -0.3753 1.1081 C.ar 1 UNK 0.0053
20 C5 -3.7613 -0.2434 1.1045 C.3 1 UNK 0.0758
21 C6 0.8166 2.0776 -1.5514 C.3 1 UNK 0.0841
22 C7 -5.0412 -0.4056 0.3639 C.3 1 UNK 0.3539
23 C8 -0.8168 -1.3752 0.1433 C.ar 1 UNK -0.0504
24 C9 0.0666 -0.5181 2.2222 C.ar 1 UNK -0.0504
25 C10 1.9717 1.2338 -1.0675 C.ar 1 UNK -0.0180
26 C11 0.8112 2.2254 -3.0688 C.3 1 UNK -0.0344
27 C12 -0.0502 -2.5308 0.2941 C.ar 1 UNK -0.0260
28 C13 0.8333 -1.6736 2.3728 C.ar 1 UNK -0.0260
29 C14 2.8794 1.7753 -0.1715 C.ar 1 UNK -0.0445
30 C15 2.1024 -0.0663 -1.5284 C.ar 1 UNK -0.0445
31 C16 0.7749 -2.6800 1.4089 C.ar 1 UNK 0.1234
32 C17 3.9463 0.9959 0.2755 C.ar 1 UNK 0.0557
33 C18 3.1694 -0.8458 -1.0814 C.ar 1 UNK 0.0557
34 C19 4.0914 -0.3146 -0.1796 C.ar 1 UNK -0.0385
35 C20 -7.1174 -0.5822 -0.0956 C.2 1 UNK 0.6143
36 C21 3.3243 -2.2472 -1.5678 C.3 1 UNK 0.4174
37 C22 4.9323 1.5638 1.2397 C.3 1 UNK 0.4174
38 H -2.7637 0.2570 -0.5965 H 1 UNK 0.2049
39 H1 -4.3265 -0.7203 -1.5973 H 1 UNK 0.3889
40 H2 -6.4168 -0.2085 1.8966 H 1 UNK 0.3079
41 H3 -6.7885 -0.9343 -2.1623 H 1 UNK 0.5098
42 H4 -1.7998 1.2323 1.9350 H 1 UNK 0.0955
43 H5 0.1161 2.1562 0.6984 H 1 UNK 0.0974
44 H6 -3.8317 2.3498 1.1686 H 1 UNK 0.0837
45 H7 -4.5396 1.8006 -0.3455 H 1 UNK 0.0837
46 H8 -2.6162 2.6070 -1.5676 H 1 UNK 0.0614
47 H9 -3.3137 3.9043 -0.6158 H 1 UNK 0.0614
48 H10 -3.9478 0.1677 2.0746 H 1 UNK 0.0943
49 H11 -3.2741 -1.1870 1.2356 H 1 UNK 0.0943
50 H12 0.9260 3.0552 -1.1305 H 1 UNK 0.0644
51 H13 -1.4279 -1.2626 -0.6807 H 1 UNK 0.0623
52 H14 0.1081 0.2277 2.9343 H 1 UNK 0.0623
53 H15 0.7028 1.2616 -3.5206 H 1 UNK 0.0258
54 H16 1.7322 2.6672 -3.3874 H 1 UNK 0.0258
55 H17 -0.0052 2.8512 -3.3633 H 1 UNK 0.0258
56 H18 -0.0935 -3.2754 -0.4191 H 1 UNK 0.0646
57 H19 1.4438 -1.7839 3.1975 H 1 UNK 0.0646
58 H20 2.7672 2.7455 0.1618 H 1 UNK 0.0627
59 H21 1.4173 -0.4541 -2.1957 H 1 UNK 0.0627
60 H22 4.8809 -0.8912 0.1509 H 1 UNK 0.0629
@<TRIPOS>BOND
1 1 31 1
2 2 36 1
3 3 36 1
4 4 36 1
5 5 37 1
6 6 37 1
7 7 37 1
8 8 16 1
9 8 18 1
10 9 16 1
11 9 21 1
12 10 35 2
13 11 15 1
14 11 17 1
15 11 20 1
16 12 14 1
17 12 22 1
18 13 22 1
19 13 35 am
20 14 35 am
21 15 16 1
22 15 19 1
23 17 18 1
24 19 23 ar
25 19 24 ar
26 20 22 1
27 21 25 1
28 21 26 1
29 23 27 ar
30 24 28 ar
31 25 29 ar
32 25 30 ar
33 27 31 ar
34 28 31 ar
35 29 32 ar
36 30 33 ar
37 32 34 ar
38 32 37 1
39 33 34 ar
40 33 36 1
41 11 38 1
42 12 39 1
43 13 40 1
44 14 41 1
45 15 42 1
46 16 43 1
47 17 44 1
48 17 45 1
49 18 46 1
50 18 47 1
51 20 48 1
52 20 49 1
53 21 50 1
54 23 51 1
55 24 52 1
56 26 53 1
57 26 54 1
58 26 55 1
59 27 56 1
60 28 57 1
61 29 58 1
62 30 59 1
63 34 60 1
@<TRIPOS>MOLECULE
FDBD00539
43 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.6725 0.0324 0.9003 O.3 1 UNK -0.4836
2 O1 -3.2431 -1.9103 -0.6935 O.3 1 UNK -0.3876
3 O2 -2.2389 2.8183 0.6310 O.3 1 UNK -0.4914
4 N 3.4833 -0.2391 -0.1336 N.4 1 UNK 0.2364
5 C 0.3678 -1.1090 0.1847 C.3 1 UNK 0.0595
6 C1 -0.8400 -1.1236 1.1761 C.3 1 UNK 0.1163
7 C2 0.4182 0.3718 -0.0312 C.ar 1 UNK 0.0197
8 C3 1.6207 -1.6815 0.8795 C.3 1 UNK 0.0041
9 C4 -1.6812 -2.4007 1.1012 C.3 1 UNK 0.0151
10 C5 0.0596 -1.8334 -1.1121 C.2 1 UNK -0.0713
11 C6 -0.7865 0.9391 0.3755 C.ar 1 UNK 0.1669
12 C7 2.9436 -1.5775 0.1040 C.3 1 UNK -0.0306
13 C8 1.4218 1.1578 -0.5844 C.ar 1 UNK 0.0049
14 C9 -2.1379 -2.7293 -0.3227 C.3 1 UNK 0.0768
15 C10 2.7203 0.5769 -1.0803 C.3 1 UNK -0.0058
16 C11 -1.0603 -2.5335 -1.3400 C.2 1 UNK -0.0588
17 C12 -1.0551 2.2862 0.2377 C.ar 1 UNK 0.1618
18 C13 1.1629 2.5331 -0.7213 C.ar 1 UNK -0.0496
19 C14 -0.0611 3.0899 -0.3146 C.ar 1 UNK -0.0158
20 C15 3.8691 0.4715 1.0789 C.3 1 UNK -0.0428
21 C16 -3.2908 2.8610 -0.3354 C.3 1 UNK 0.0790
22 H -3.9579 -2.0198 -0.0470 H 1 UNK 0.2102
23 H1 4.3603 -0.4210 -0.6216 H 1 UNK 0.2034
24 H2 -0.4419 -1.0917 2.1688 H 1 UNK 0.0746
25 H3 1.4391 -2.7177 1.0747 H 1 UNK 0.0330
26 H4 1.7579 -1.0814 1.7547 H 1 UNK 0.0330
27 H5 -2.5470 -2.2761 1.7175 H 1 UNK 0.0329
28 H6 -1.0673 -3.2103 1.4369 H 1 UNK 0.0329
29 H7 0.7590 -1.7838 -1.8694 H 1 UNK 0.0580
30 H8 3.6802 -2.1276 0.6514 H 1 UNK 0.0815
31 H9 2.7191 -1.9580 -0.8705 H 1 UNK 0.0815
32 H10 -2.4115 -3.7637 -0.3106 H 1 UNK 0.0639
33 H11 2.4977 -0.0353 -1.9291 H 1 UNK 0.0867
34 H12 3.3437 1.4216 -1.2874 H 1 UNK 0.0867
35 H13 -1.1858 -2.9617 -2.2706 H 1 UNK 0.0595
36 H14 1.8866 3.1457 -1.1287 H 1 UNK 0.0623
37 H15 -0.2249 4.1027 -0.4261 H 1 UNK 0.0655
38 H16 2.9947 0.7006 1.6515 H 1 UNK 0.0778
39 H17 4.3712 1.3791 0.8160 H 1 UNK 0.0778
40 H18 4.5246 -0.1435 1.6594 H 1 UNK 0.0778
41 H19 -4.1613 3.3014 0.1041 H 1 UNK 0.0660
42 H20 -3.5187 1.8668 -0.6587 H 1 UNK 0.0660
43 H21 -2.9801 3.4468 -1.1752 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 6 1
2 1 11 1
3 2 14 1
4 3 17 1
5 3 21 1
6 4 12 1
7 4 15 1
8 4 20 1
9 5 6 1
10 5 7 1
11 5 8 1
12 5 10 1
13 6 9 1
14 7 11 ar
15 7 13 ar
16 8 12 1
17 9 14 1
18 10 16 2
19 11 17 ar
20 13 15 1
21 13 18 ar
22 14 16 1
23 17 19 ar
24 18 19 ar
25 2 22 1
26 4 23 1
27 6 24 1
28 8 25 1
29 8 26 1
30 9 27 1
31 9 28 1
32 10 29 1
33 12 30 1
34 12 31 1
35 14 32 1
36 15 33 1
37 15 34 1
38 16 35 1
39 18 36 1
40 19 37 1
41 20 38 1
42 20 39 1
43 20 40 1
44 21 41 1
45 21 42 1
46 21 43 1
@<TRIPOS>MOLECULE
FDBD00540
58 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.4149 1.5128 -0.8051 O.3 1 UNK -0.4867
2 N 6.6414 0.4006 0.5872 N.4 1 UNK 0.2333
3 C -1.9845 0.1903 -0.0889 C.2 1 UNK -0.0070
4 C1 -2.3785 -1.1237 0.0086 C.2 1 UNK -0.0322
5 C2 -0.5839 0.5343 -0.2748 C.ar 1 UNK -0.0168
6 C3 -3.8113 -1.5727 0.2550 C.3 1 UNK -0.0294
7 C4 -3.0280 1.2652 -0.0040 C.ar 1 UNK -0.0170
8 C5 -1.4164 -2.2520 -0.0644 C.ar 1 UNK -0.0213
9 C6 -0.0588 0.6500 -1.5619 C.ar 1 UNK -0.0506
10 C7 0.2350 0.7474 0.8342 C.ar 1 UNK -0.0506
11 C8 -4.1376 -1.7114 1.7372 C.3 1 UNK -0.0612
12 C9 2.0945 1.1901 -0.6299 C.ar 1 UNK 0.1208
13 C10 1.2849 0.9788 -1.7400 C.ar 1 UNK -0.0194
14 C11 1.5789 1.0766 0.6560 C.ar 1 UNK -0.0194
15 C12 -3.6282 1.6837 -1.1652 C.ar 1 UNK -0.0540
16 C13 -3.3337 1.7803 1.2308 C.ar 1 UNK -0.0540
17 C14 -0.8394 -2.7135 1.1012 C.ar 1 UNK -0.0543
18 C15 -1.1283 -2.8047 -1.2958 C.ar 1 UNK -0.0543
19 C16 5.6728 0.8210 -0.4248 C.3 1 UNK 0.0026
20 C17 4.3177 1.0919 0.2092 C.3 1 UNK 0.1291
21 C18 -4.5980 2.6831 -1.0862 C.ar 1 UNK -0.0612
22 C19 -4.3038 2.7795 1.3099 C.ar 1 UNK -0.0612
23 C20 0.0647 -3.7736 1.0324 C.ar 1 UNK -0.0612
24 C21 -0.2242 -3.8649 -1.3645 C.ar 1 UNK -0.0612
25 C22 -4.9360 3.2309 0.1514 C.ar 1 UNK -0.0617
26 C23 0.3721 -4.3493 -0.2004 C.ar 1 UNK -0.0617
27 C24 7.9381 0.1247 -0.0299 C.3 1 UNK -0.0432
28 C25 6.7756 1.4246 1.6226 C.3 1 UNK -0.0432
29 H 6.3020 -0.4569 1.0229 H 1 UNK 0.2029
30 H1 -3.9590 -2.5209 -0.2182 H 1 UNK 0.0311
31 H2 -4.4589 -0.8233 -0.1497 H 1 UNK 0.0311
32 H3 -0.6646 0.4923 -2.3824 H 1 UNK 0.0625
33 H4 -0.1533 0.6615 1.7865 H 1 UNK 0.0625
34 H5 -3.5050 -2.4560 2.1735 H 1 UNK 0.0233
35 H6 -5.1612 -2.0015 1.8514 H 1 UNK 0.0233
36 H7 -3.9757 -0.7741 2.2273 H 1 UNK 0.0233
37 H8 1.6761 1.0648 -2.6911 H 1 UNK 0.0654
38 H9 2.1871 1.2350 1.4746 H 1 UNK 0.0654
39 H10 -3.3685 1.2693 -2.0740 H 1 UNK 0.0624
40 H11 -2.8577 1.4369 2.0797 H 1 UNK 0.0624
41 H12 -1.0729 -2.2814 2.0088 H 1 UNK 0.0624
42 H13 -1.5744 -2.4396 -2.1518 H 1 UNK 0.0624
43 H14 5.5701 0.0466 -1.1560 H 1 UNK 0.0848
44 H15 6.0239 1.7211 -0.8846 H 1 UNK 0.0848
45 H16 3.9507 0.1984 0.6695 H 1 UNK 0.0751
46 H17 4.4100 1.8546 0.9540 H 1 UNK 0.0751
47 H18 -5.0655 3.0173 -1.9434 H 1 UNK 0.0618
48 H19 -4.5538 3.1847 2.2255 H 1 UNK 0.0618
49 H20 0.5062 -4.1320 1.8936 H 1 UNK 0.0618
50 H21 0.0034 -4.2907 -2.2766 H 1 UNK 0.0618
51 H22 -5.6538 3.9701 0.2098 H 1 UNK 0.0618
52 H23 1.0408 -5.1337 -0.2511 H 1 UNK 0.0618
53 H24 8.3096 1.0151 -0.4926 H 1 UNK 0.0777
54 H25 7.8257 -0.6410 -0.7688 H 1 UNK 0.0777
55 H26 8.6278 -0.2019 0.7201 H 1 UNK 0.0777
56 H27 7.1313 2.3326 1.1823 H 1 UNK 0.0777
57 H28 7.4706 1.0921 2.3651 H 1 UNK 0.0777
58 H29 5.8231 1.5983 2.0780 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 12 1
2 1 20 1
3 2 19 1
4 2 27 1
5 2 28 1
6 3 4 2
7 3 5 1
8 3 7 1
9 4 6 1
10 4 8 1
11 5 9 ar
12 5 10 ar
13 6 11 1
14 7 15 ar
15 7 16 ar
16 8 17 ar
17 8 18 ar
18 9 13 ar
19 10 14 ar
20 12 13 ar
21 12 14 ar
22 15 21 ar
23 16 22 ar
24 17 23 ar
25 18 24 ar
26 19 20 1
27 21 25 ar
28 22 25 ar
29 23 26 ar
30 24 26 ar
31 2 29 1
32 6 30 1
33 6 31 1
34 9 32 1
35 10 33 1
36 11 34 1
37 11 35 1
38 11 36 1
39 13 37 1
40 14 38 1
41 15 39 1
42 16 40 1
43 17 41 1
44 18 42 1
45 19 43 1
46 19 44 1
47 20 45 1
48 20 46 1
49 21 47 1
50 22 48 1
51 23 49 1
52 24 50 1
53 25 51 1
54 26 52 1
55 27 53 1
56 27 54 1
57 27 55 1
58 28 56 1
59 28 57 1
60 28 58 1
@<TRIPOS>MOLECULE
FDBD00541
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.0384 0.5677 -0.0007 O.3 1 UNK -0.4564
2 O1 -1.2881 2.4489 0.0007 O.2 1 UNK -0.2450
3 C 2.4257 0.4999 0.0004 C.ar 1 UNK -0.0103
4 C1 1.2139 1.3848 0.0007 C.3 1 UNK 0.1178
5 C2 -2.2785 0.2801 -0.0006 C.ar 1 UNK 0.0590
6 C3 2.9810 0.0929 1.2083 C.ar 1 UNK -0.0554
7 C4 2.9820 0.0951 -1.2077 C.ar 1 UNK -0.0554
8 C5 -1.1662 1.2167 -0.0005 C.2 1 UNK 0.3395
9 C6 4.1074 -0.7297 1.2080 C.ar 1 UNK -0.0614
10 C7 4.1084 -0.7276 -1.2079 C.ar 1 UNK -0.0614
11 C8 -3.5899 0.7551 0.0007 C.ar 1 UNK -0.0478
12 C9 -2.0342 -1.0932 -0.0014 C.ar 1 UNK -0.0478
13 C10 4.6711 -1.1399 -0.0001 C.ar 1 UNK -0.0617
14 C11 -4.6571 -0.1431 0.0010 C.ar 1 UNK -0.0610
15 C12 -3.1013 -1.9914 -0.0010 C.ar 1 UNK -0.0610
16 C13 -4.4127 -1.5163 0.0002 C.ar 1 UNK -0.0617
17 H 1.2207 2.0016 0.8750 H 1 UNK 0.0749
18 H1 1.2216 2.0076 -0.8694 H 1 UNK 0.0749
19 H2 2.5619 0.3979 2.1007 H 1 UNK 0.0621
20 H3 2.5637 0.4018 -2.0999 H 1 UNK 0.0621
21 H4 4.5237 -1.0348 2.1016 H 1 UNK 0.0618
22 H5 4.5254 -1.0312 -2.1017 H 1 UNK 0.0618
23 H6 -3.7707 1.7711 0.0014 H 1 UNK 0.0626
24 H7 -1.0639 -1.4447 -0.0023 H 1 UNK 0.0626
25 H8 5.5046 -1.7485 -0.0003 H 1 UNK 0.0618
26 H9 -5.6274 0.2084 0.0018 H 1 UNK 0.0618
27 H10 -2.9206 -3.0074 -0.0016 H 1 UNK 0.0618
28 H11 -5.2022 -2.1809 0.0005 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 4 1
2 1 8 1
3 2 8 2
4 3 4 1
5 3 6 ar
6 3 7 ar
7 5 8 1
8 5 11 ar
9 5 12 ar
10 6 9 ar
11 7 10 ar
12 9 13 ar
13 10 13 ar
14 11 14 ar
15 12 15 ar
16 14 16 ar
17 15 16 ar
18 4 17 1
19 4 18 1
20 6 19 1
21 7 20 1
22 9 21 1
23 10 22 1
24 11 23 1
25 12 24 1
26 13 25 1
27 14 26 1
28 15 27 1
29 16 28 1
@<TRIPOS>MOLECULE
FDBD00542
25 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P -0.0015 0.9621 0.2076 P.3 1 UNK 0.5158
2 F -0.0103 0.9498 -1.3634 F 1 UNK -0.1326
3 O -0.9060 -0.3130 0.6213 O.3 1 UNK -0.2806
4 O1 1.5077 0.5354 0.6009 O.3 1 UNK -0.2806
5 O2 -0.4523 2.2860 0.7502 O.2 1 UNK -0.2226
6 C -2.2708 -0.3142 0.2423 C.3 1 UNK 0.0647
7 C1 2.0190 -0.7001 0.1322 C.3 1 UNK 0.0647
8 C2 -2.3695 -0.2317 -1.2735 C.3 1 UNK -0.0384
9 C3 -2.9406 -1.5668 0.7865 C.3 1 UNK -0.0384
10 C4 2.0029 -0.7039 -1.3889 C.3 1 UNK -0.0384
11 C5 3.4215 -0.9036 0.6848 C.3 1 UNK -0.0384
12 H -2.7771 0.5346 0.6522 H 1 UNK 0.0596
13 H1 1.4107 -1.5129 0.4701 H 1 UNK 0.0596
14 H2 -1.8697 -1.0713 -1.7097 H 1 UNK 0.0255
15 H3 -1.9091 0.6729 -1.6122 H 1 UNK 0.0255
16 H4 -3.3991 -0.2387 -1.5648 H 1 UNK 0.0255
17 H5 -2.4522 -2.4329 0.3911 H 1 UNK 0.0255
18 H6 -3.9707 -1.5749 0.4970 H 1 UNK 0.0255
19 H7 -2.8701 -1.5738 1.8542 H 1 UNK 0.0255
20 H8 2.6054 0.1015 -1.7540 H 1 UNK 0.0255
21 H9 0.9978 -0.5829 -1.7353 H 1 UNK 0.0255
22 H10 2.3942 -1.6330 -1.7474 H 1 UNK 0.0255
23 H11 4.0522 -0.1022 0.3610 H 1 UNK 0.0255
24 H12 3.8140 -1.8329 0.3281 H 1 UNK 0.0255
25 H13 3.3848 -0.9189 1.7541 H 1 UNK 0.0255
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 4 1
4 1 5 2
5 3 6 1
6 4 7 1
7 6 8 1
8 6 9 1
9 7 10 1
10 7 11 1
11 6 12 1
12 7 13 1
13 8 14 1
14 8 15 1
15 8 16 1
16 9 17 1
17 9 18 1
18 9 19 1
19 10 20 1
20 10 21 1
21 10 22 1
22 11 23 1
23 11 24 1
24 11 25 1
@<TRIPOS>MOLECULE
FDBD00543
54 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 4.3216 3.3613 -1.2679 Cl 1 UNK -0.0573
2 O 1.1947 3.3311 1.0922 O.3 1 UNK -0.3843
3 N 2.8016 0.5727 0.8904 N.4 1 UNK -0.1750
4 N1 4.0016 0.6993 -0.9739 N.4 1 UNK -0.2914
5 N2 -2.9405 1.6371 -1.6707 N.3 1 UNK -0.5633
6 N3 -2.5284 -0.4397 -2.4738 N.3 1 UNK -0.1550
7 N4 -2.1283 1.6149 -2.7369 N.3 1 UNK -0.3597
8 N5 -1.8563 0.4054 -3.2459 N.3 1 UNK -0.0878
9 C 3.4160 -0.0809 -0.1197 C.3 1 UNK 0.2597
10 C1 3.3934 -1.5864 -0.2022 C.3 1 UNK 0.0503
11 C2 2.0674 -0.0054 1.9929 C.3 1 UNK 0.1779
12 C3 4.7765 -2.1515 -0.5375 C.3 1 UNK -0.0422
13 C4 3.0093 1.9049 0.6689 C.3 1 UNK 0.2462
14 C5 0.6093 -0.1665 1.6574 C.3 1 UNK 0.0173
15 C6 4.7395 -3.6751 -0.6547 C.3 1 UNK -0.0554
16 C7 3.7522 1.9582 -0.4869 C.3 1 UNK 0.1810
17 C8 2.4915 2.9604 1.5595 C.3 1 UNK 0.1316
18 C9 0.1681 -1.3458 1.0726 C.3 1 UNK -0.0520
19 C10 -0.2752 0.8662 1.9370 C.3 1 UNK -0.0520
20 C11 -2.0807 -0.4637 1.0381 C.3 1 UNK -0.0173
21 C12 -1.1834 -1.4951 0.7614 C.3 1 UNK -0.0536
22 C13 -1.6267 0.7170 1.6259 C.3 1 UNK -0.0536
23 C14 6.1016 -4.2387 -1.0270 C.3 1 UNK -0.0653
24 C15 -3.4828 -0.6190 0.7160 C.3 1 UNK -0.0104
25 C16 -3.9999 -0.2386 -0.5248 C.3 1 UNK -0.0111
26 C17 -4.3317 -1.1660 1.6812 C.3 1 UNK -0.0535
27 C18 -5.3576 -0.4041 -0.7985 C.3 1 UNK -0.0537
28 C19 -5.6894 -1.3314 1.4075 C.3 1 UNK -0.0611
29 C20 -3.1609 0.3296 -1.5483 C.3 1 UNK 0.0027
30 C21 -6.2024 -0.9504 0.1677 C.3 1 UNK -0.0612
31 H 0.8317 4.0261 1.6632 H 1 UNK 0.2101
32 H1 4.5060 0.4481 -1.7812 H 1 UNK 0.1721
33 H2 -1.7535 2.4391 -3.1235 H 1 UNK 0.1651
34 H3 2.7029 -1.8824 -0.9641 H 1 UNK 0.0389
35 H4 3.0964 -1.9702 0.7514 H 1 UNK 0.0389
36 H5 2.1597 0.6339 2.8459 H 1 UNK 0.1086
37 H6 2.4747 -0.9734 2.1979 H 1 UNK 0.1086
38 H7 5.4621 -1.8779 0.2371 H 1 UNK 0.0271
39 H8 5.0878 -1.7475 -1.4781 H 1 UNK 0.0271
40 H9 4.0320 -3.9487 -1.4093 H 1 UNK 0.0263
41 H10 4.4578 -4.0781 0.2956 H 1 UNK 0.0263
42 H11 2.4250 2.5905 2.5613 H 1 UNK 0.0669
43 H12 3.1459 3.8070 1.5541 H 1 UNK 0.0669
44 H13 0.8353 -2.1065 0.8696 H 1 UNK 0.0623
45 H14 0.0648 1.7381 2.3719 H 1 UNK 0.0623
46 H15 -1.5194 -2.3686 0.3265 H 1 UNK 0.0624
47 H16 -2.2907 1.4801 1.8306 H 1 UNK 0.0624
48 H17 6.4022 -3.8472 -1.9764 H 1 UNK 0.0230
49 H18 6.0428 -5.3056 -1.0836 H 1 UNK 0.0230
50 H19 6.8184 -3.9599 -0.2831 H 1 UNK 0.0230
51 H20 -3.9534 -1.4484 2.5989 H 1 UNK 0.0624
52 H21 -5.7371 -0.1223 -1.7159 H 1 UNK 0.0624
53 H22 -6.3144 -1.7357 2.1223 H 1 UNK 0.0618
54 H23 -7.2069 -1.0727 -0.0348 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 16 1
2 2 17 1
3 3 9 1
4 3 11 1
5 3 13 1
6 4 9 1
7 4 16 1
8 5 7 1
9 5 29 1
10 6 8 1
11 6 29 1
12 7 8 1
13 9 10 1
14 10 12 1
15 11 14 1
16 12 15 1
17 13 16 1
18 13 17 1
19 14 18 1
20 14 19 1
21 15 23 1
22 18 21 1
23 19 22 1
24 20 21 1
25 20 22 1
26 20 24 1
27 24 25 1
28 24 26 1
29 25 27 1
30 25 29 1
31 26 28 1
32 27 30 1
33 28 30 1
34 2 31 1
35 4 32 1
36 7 33 1
37 10 34 1
38 10 35 1
39 11 36 1
40 11 37 1
41 12 38 1
42 12 39 1
43 15 40 1
44 15 41 1
45 17 42 1
46 17 43 1
47 18 44 1
48 19 45 1
49 21 46 1
50 22 47 1
51 23 48 1
52 23 49 1
53 23 50 1
54 26 51 1
55 27 52 1
56 28 53 1
57 30 54 1
@<TRIPOS>MOLECULE
FDBD00544
52 55 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 3.6461 -4.5916 -0.6121 S.3 1 UNK -0.0857
2 S1 8.7056 -0.8241 -0.2753 S.3 1 UNK -0.1285
3 N 1.9993 2.5261 -0.0269 N.4 1 UNK 0.2353
4 N1 3.6455 -1.5280 -0.5153 N.pl3 1 UNK -0.2981
5 C 3.4419 2.2492 -0.1740 C.3 1 UNK -0.0197
6 C1 4.2504 3.1880 0.7445 C.3 1 UNK -0.0094
7 C2 3.7657 0.7991 0.2354 C.3 1 UNK 0.0064
8 C3 3.9413 4.6569 0.3980 C.3 1 UNK -0.0432
9 C4 1.6823 3.9150 -0.3995 C.3 1 UNK -0.0319
10 C5 2.4255 4.8998 0.5235 C.3 1 UNK -0.0123
11 C6 3.5685 -0.1459 -0.9651 C.3 1 UNK 0.0224
12 C7 1.1909 1.6416 -0.8800 C.3 1 UNK -0.0428
13 C8 4.8637 -2.1233 -0.4628 C.ar 1 UNK 0.0489
14 C9 2.5073 -2.1350 -0.0939 C.ar 1 UNK 0.0479
15 C10 5.0246 -3.5128 -0.4051 C.ar 1 UNK 0.0342
16 C11 2.3850 -3.5260 0.0058 C.ar 1 UNK 0.0341
17 C12 6.0094 -1.3202 -0.4607 C.ar 1 UNK -0.0258
18 C13 1.4091 -1.3437 0.2612 C.ar 1 UNK -0.0393
19 C14 6.2927 -4.0674 -0.2113 C.ar 1 UNK -0.0451
20 C15 1.2405 -4.0927 0.5734 C.ar 1 UNK -0.0462
21 C16 7.2819 -1.8728 -0.3035 C.ar 1 UNK 0.0094
22 C17 0.2457 -1.9072 0.7897 C.ar 1 UNK -0.0599
23 C18 7.4254 -3.2531 -0.1546 C.ar 1 UNK -0.0472
24 C19 0.1718 -3.2888 0.9746 C.ar 1 UNK -0.0606
25 C20 8.5086 -0.2401 1.4338 C.3 1 UNK -0.0135
26 H 1.7758 2.3636 0.9550 H 1 UNK 0.2033
27 H1 3.7014 2.4037 -1.2005 H 1 UNK 0.0851
28 H2 5.2956 3.0039 0.6080 H 1 UNK 0.0320
29 H3 3.9798 3.0024 1.7629 H 1 UNK 0.0320
30 H4 3.1143 0.5019 1.0306 H 1 UNK 0.0335
31 H5 4.7839 0.7456 0.5599 H 1 UNK 0.0335
32 H6 4.2545 4.8615 -0.6045 H 1 UNK 0.0269
33 H7 4.4654 5.3026 1.0713 H 1 UNK 0.0269
34 H8 0.6280 4.0730 -0.3082 H 1 UNK 0.0814
35 H9 1.9924 4.0835 -1.4096 H 1 UNK 0.0814
36 H10 2.1979 5.9044 0.2340 H 1 UNK 0.0317
37 H11 2.1175 4.7484 1.5370 H 1 UNK 0.0317
38 H12 2.6097 0.0326 -1.4052 H 1 UNK 0.0470
39 H13 4.3343 0.0354 -1.6900 H 1 UNK 0.0470
40 H14 1.4320 1.8190 -1.9073 H 1 UNK 0.0778
41 H15 0.1523 1.8413 -0.7178 H 1 UNK 0.0778
42 H16 1.4004 0.6212 -0.6355 H 1 UNK 0.0778
43 H17 5.9120 -0.2995 -0.5776 H 1 UNK 0.0647
44 H18 1.4600 -0.3214 0.1297 H 1 UNK 0.0636
45 H19 6.3929 -5.0894 -0.1090 H 1 UNK 0.0630
46 H20 1.1847 -5.1157 0.6972 H 1 UNK 0.0629
47 H21 -0.5543 -1.3060 1.0419 H 1 UNK 0.0618
48 H22 8.3586 -3.6673 -0.0042 H 1 UNK 0.0629
49 H23 -0.6655 -3.7124 1.4041 H 1 UNK 0.0618
50 H24 9.3008 0.4384 1.6724 H 1 UNK 0.0344
51 H25 8.5408 -1.0752 2.1020 H 1 UNK 0.0344
52 H26 7.5682 0.2605 1.5335 H 1 UNK 0.0344
@<TRIPOS>BOND
1 15 1 1
2 1 16 1
3 21 2 1
4 2 25 1
5 5 3 1
6 3 9 1
7 3 12 1
8 4 11 1
9 13 4 1
10 4 14 1
11 5 6 1
12 7 5 1
13 6 8 1
14 11 7 1
15 8 10 1
16 9 10 1
17 13 15 ar
18 17 13 ar
19 14 16 ar
20 14 18 ar
21 15 19 ar
22 16 20 ar
23 17 21 ar
24 18 22 ar
25 19 23 ar
26 20 24 ar
27 21 23 ar
28 22 24 ar
29 3 26 1
30 5 27 1
31 6 28 1
32 6 29 1
33 7 30 1
34 7 31 1
35 8 32 1
36 8 33 1
37 9 34 1
38 9 35 1
39 10 36 1
40 10 37 1
41 11 38 1
42 11 39 1
43 12 40 1
44 12 41 1
45 12 42 1
46 17 43 1
47 18 44 1
48 19 45 1
49 20 46 1
50 22 47 1
51 23 48 1
52 24 49 1
53 25 50 1
54 25 51 1
55 25 52 1
@<TRIPOS>MOLECULE
FDBD00545
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.6288 3.6132 -1.5492 S.3 1 UNK -0.0857
2 O 3.2723 -5.3881 -1.4497 O.3 1 UNK -0.3693
3 O1 1.6072 0.2006 2.5808 O.2 1 UNK -0.2747
4 O2 -5.6501 -1.0810 0.5995 O.3 1 UNK -0.4504
5 O3 -5.5324 0.6528 -0.8874 O.2 1 UNK -0.2261
6 N 2.2880 -3.2640 0.1691 N.4 1 UNK 0.2388
7 N1 1.0465 1.2350 0.5574 N.am 1 UNK -0.2379
8 N2 -3.6540 -0.0772 0.3124 N.am 1 UNK -0.2511
9 C 2.4197 -1.9611 0.8179 C.3 1 UNK -0.0233
10 C1 3.3074 -4.1992 0.6649 C.3 1 UNK -0.0078
11 C2 2.3927 -3.1329 -1.2907 C.3 1 UNK -0.0078
12 C3 1.1091 -1.2085 0.7138 C.3 1 UNK 0.0649
13 C4 3.1583 -5.5470 -0.0352 C.3 1 UNK 0.0878
14 C5 2.2642 -4.5058 -1.9442 C.3 1 UNK 0.0878
15 C6 1.2612 0.1320 1.4011 C.2 1 UNK 0.2293
16 C7 -0.2622 1.4425 -0.0192 C.ar 1 UNK 0.0568
17 C8 2.1115 2.1901 0.3596 C.ar 1 UNK 0.0550
18 C9 -0.5540 2.4486 -0.9491 C.ar 1 UNK 0.0346
19 C10 2.0188 3.2875 -0.5084 C.ar 1 UNK 0.0345
20 C11 -1.3384 0.6212 0.3938 C.ar 1 UNK -0.0175
21 C12 3.3427 2.0132 1.0341 C.ar 1 UNK -0.0388
22 C13 -1.8583 2.5851 -1.4678 C.ar 1 UNK -0.0444
23 C14 -2.6292 0.7642 -0.1214 C.ar 1 UNK 0.0383
24 C15 3.0971 4.1867 -0.6429 C.ar 1 UNK -0.0462
25 C16 -2.8889 1.7456 -1.0609 C.ar 1 UNK -0.0392
26 C17 4.4079 2.9074 0.8946 C.ar 1 UNK -0.0599
27 C18 4.2818 4.0032 0.0601 C.ar 1 UNK -0.0606
28 C19 -4.9913 -0.0885 -0.0760 C.2 1 UNK 0.4045
29 C20 -7.0455 -1.2208 0.3077 C.3 1 UNK 0.0913
30 C21 -7.6110 -2.3551 1.1355 C.3 1 UNK -0.0305
31 H 1.3659 -3.6353 0.3979 H 1 UNK 0.2035
32 H1 -3.3979 -0.7523 0.9817 H 1 UNK 0.1582
33 H2 3.1924 -1.3994 0.3359 H 1 UNK 0.0819
34 H3 2.6692 -2.1005 1.8490 H 1 UNK 0.0819
35 H4 3.1848 -4.3315 1.7196 H 1 UNK 0.0837
36 H5 4.2797 -3.8016 0.4614 H 1 UNK 0.0837
37 H6 3.3418 -2.7075 -1.5419 H 1 UNK 0.0837
38 H7 1.6076 -2.4983 -1.6453 H 1 UNK 0.0837
39 H8 0.3327 -1.7706 1.1894 H 1 UNK 0.0411
40 H9 0.8538 -1.0630 -0.3151 H 1 UNK 0.0411
41 H10 3.9252 -6.2095 0.3082 H 1 UNK 0.0613
42 H11 2.1942 -5.9516 0.1922 H 1 UNK 0.0613
43 H12 1.2997 -4.9129 -1.7228 H 1 UNK 0.0613
44 H13 2.3841 -4.3995 -3.0021 H 1 UNK 0.0613
45 H14 -1.1633 -0.1097 1.1010 H 1 UNK 0.0655
46 H15 3.4584 1.1943 1.6514 H 1 UNK 0.0637
47 H16 -2.0515 3.3228 -2.1632 H 1 UNK 0.0630
48 H17 3.0045 4.9967 -1.2757 H 1 UNK 0.0629
49 H18 -3.8365 1.8533 -1.4551 H 1 UNK 0.0636
50 H19 5.2863 2.7504 1.4130 H 1 UNK 0.0618
51 H20 5.0578 4.6762 -0.0393 H 1 UNK 0.0618
52 H21 -7.1746 -1.4367 -0.7323 H 1 UNK 0.0695
53 H22 -7.5570 -0.3111 0.5437 H 1 UNK 0.0695
54 H23 -7.0966 -3.2623 0.8961 H 1 UNK 0.0262
55 H24 -8.6530 -2.4686 0.9205 H 1 UNK 0.0262
56 H25 -7.4831 -2.1362 2.1750 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 18 1
2 1 19 1
3 2 13 1
4 2 14 1
5 3 15 2
6 4 28 1
7 4 29 1
8 5 28 2
9 6 9 1
10 6 10 1
11 6 11 1
12 7 15 am
13 7 16 1
14 7 17 1
15 8 23 1
16 8 28 am
17 9 12 1
18 10 13 1
19 11 14 1
20 12 15 1
21 16 18 ar
22 16 20 ar
23 17 19 ar
24 17 21 ar
25 18 22 ar
26 19 24 ar
27 20 23 ar
28 21 26 ar
29 22 25 ar
30 23 25 ar
31 24 27 ar
32 26 27 ar
33 29 30 1
34 6 31 1
35 8 32 1
36 9 33 1
37 9 34 1
38 10 35 1
39 10 36 1
40 11 37 1
41 11 38 1
42 12 39 1
43 12 40 1
44 13 41 1
45 13 42 1
46 14 43 1
47 14 44 1
48 20 45 1
49 21 46 1
50 22 47 1
51 24 48 1
52 25 49 1
53 26 50 1
54 27 51 1
55 29 52 1
56 29 53 1
57 30 54 1
58 30 55 1
59 30 56 1
@<TRIPOS>MOLECULE
FDBD00546
138 140 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 20.1136 -9.0931 0.3299 C.3 1 UNK 0.0748
2 C1 21.2668 -8.0656 0.3210 C.3 1 UNK 0.0511
3 O 19.0218 -8.6037 -0.4705 O.3 1 UNK -0.3446
4 C2 20.6103 -10.4136 -0.2969 C.3 1 UNK 0.0043
5 C3 20.7622 -6.7186 0.8743 C.3 1 UNK 0.0704
6 C4 22.4481 -8.5542 1.1130 C.2 1 UNK 0.0497
7 C5 18.4686 -7.3730 0.0267 C.3 1 UNK 0.1723
8 C6 19.6383 -11.5738 0.0008 C.3 1 UNK 0.0826
9 C7 19.5458 -6.2676 0.0454 C.3 1 UNK 0.0280
10 O1 21.7945 -5.7347 0.7702 O.3 1 UNK -0.3909
11 O2 23.4964 -8.8479 0.4796 O.co2 1 UNK -0.5494
12 O3 22.3385 -8.6360 2.3661 O.co2 1 UNK -0.5494
13 C8 17.3439 -6.9471 -0.9414 C.3 1 UNK 0.0274
14 O4 17.9275 -7.5603 1.3396 O.3 1 UNK -0.3643
15 O5 20.1963 -12.8062 -0.4736 O.3 1 UNK -0.3411
16 C9 18.2979 -11.2985 -0.6190 C.2 1 UNK -0.0555
17 C10 16.4106 -5.8641 -0.3571 C.3 1 UNK 0.0625
18 C11 19.4740 -13.9303 0.0475 C.3 1 UNK 0.1913
19 C12 17.2367 -11.0665 0.1559 C.2 1 UNK -0.0633
20 C13 15.2981 -6.5103 0.4892 C.3 1 UNK 0.0019
21 O6 17.1222 -4.8962 0.4192 O.3 1 UNK -0.3915
22 C14 20.2429 -15.2246 -0.2854 C.3 1 UNK 0.1506
23 O7 18.1526 -13.9980 -0.5071 O.3 1 UNK -0.3428
24 C15 15.9049 -10.8140 -0.4090 C.2 1 UNK -0.0620
25 C16 14.0993 -6.8369 -0.4221 C.3 1 UNK 0.0834
26 C17 19.4858 -16.4275 0.3091 C.3 1 UNK 0.0359
27 O8 21.5555 -15.1624 0.2792 O.3 1 UNK -0.3812
28 C18 17.3958 -15.0449 0.1129 C.3 1 UNK 0.0902
29 C19 14.8322 -10.7075 0.3780 C.2 1 UNK -0.0618
30 C20 12.8404 -7.1285 0.4186 C.3 1 UNK 0.0812
31 O9 14.4122 -7.9552 -1.2568 O.3 1 UNK -0.3892
32 C21 18.0300 -16.4169 -0.1957 C.3 1 UNK 0.1258
33 N 20.1424 -17.6769 -0.1015 N.4 1 UNK 0.2246
34 C22 15.9548 -15.0058 -0.4290 C.3 1 UNK -0.0359
35 C23 13.4890 -10.4904 -0.1754 C.2 1 UNK -0.0618
36 C24 11.6260 -7.2351 -0.5254 C.3 1 UNK -0.0221
37 O10 12.6337 -6.0564 1.3441 O.3 1 UNK -0.3892
38 O11 17.2931 -17.4511 0.4626 O.3 1 UNK -0.3835
39 C25 12.4034 -10.5186 0.6002 C.2 1 UNK -0.0618
40 C26 10.3097 -7.2056 0.2753 C.3 1 UNK -0.0244
41 C27 11.0577 -10.3211 0.0457 C.2 1 UNK -0.0618
42 C28 9.1691 -6.7556 -0.6557 C.3 1 UNK 0.0577
43 C29 9.9667 -10.4980 0.7937 C.2 1 UNK -0.0618
44 C30 8.0219 -6.1501 0.1754 C.3 1 UNK -0.0002
45 O12 8.6948 -7.8709 -1.4149 O.3 1 UNK -0.3917
46 C31 8.6184 -10.3016 0.2453 C.2 1 UNK -0.0618
47 C32 7.0613 -5.3846 -0.7552 C.3 1 UNK 0.0676
48 C33 7.5255 -10.5696 0.9628 C.2 1 UNK -0.0618
49 C34 6.1052 -6.3697 -1.4582 C.3 1 UNK 0.0710
50 O13 6.3374 -4.3969 -0.0147 O.3 1 UNK -0.3912
51 C35 6.1805 -10.3508 0.4148 C.2 1 UNK -0.0618
52 C36 4.9319 -6.7069 -0.5838 C.2 1 UNK 0.3098
53 C37 5.0824 -10.5812 1.1375 C.2 1 UNK -0.0620
54 O14 3.8189 -6.0106 -0.8488 O.3 1 UNK -0.4612
55 O15 5.0234 -7.5575 0.2875 O.2 1 UNK -0.2507
56 C38 3.7476 -10.3071 0.5893 C.2 1 UNK -0.0654
57 C39 2.7093 -6.3924 -0.0198 C.3 1 UNK 0.1052
58 C40 2.6601 -10.2761 1.3628 C.2 1 UNK -0.0787
59 C41 2.2948 -7.8527 -0.3014 C.3 1 UNK 0.0196
60 C42 1.5266 -5.4380 -0.2745 C.3 1 UNK -0.0274
61 C43 1.3212 -9.9007 0.7951 C.3 1 UNK 0.0010
62 C44 1.2464 -8.3619 0.7100 C.3 1 UNK 0.0671
63 C45 1.8380 -8.0558 -1.7600 C.3 1 UNK -0.0567
64 C46 0.2210 -10.4321 1.7331 C.3 1 UNK -0.0566
65 O16 -0.0670 -7.9387 0.3293 O.3 1 UNK -0.3908
66 H 19.7908 -9.2492 1.3380 H 1 UNK 0.0605
67 H1 21.5938 -7.9340 -0.6893 H 1 UNK 0.0411
68 H2 21.5719 -10.6517 0.1075 H 1 UNK 0.0319
69 H3 20.6680 -10.2841 -1.3575 H 1 UNK 0.0319
70 H4 20.4875 -6.8320 1.9022 H 1 UNK 0.0602
71 H5 19.4949 -11.6593 1.0577 H 1 UNK 0.0642
72 H6 19.8585 -6.0629 -0.9572 H 1 UNK 0.0342
73 H7 19.1313 -5.3861 0.4881 H 1 UNK 0.0342
74 H8 22.0471 -5.6282 -0.1603 H 1 UNK 0.2098
75 H9 16.7563 -7.8091 -1.1792 H 1 UNK 0.0342
76 H10 17.8133 -6.5271 -1.8064 H 1 UNK 0.0342
77 H11 18.6357 -7.8278 1.9461 H 1 UNK 0.2128
78 H12 18.1976 -11.2888 -1.6461 H 1 UNK 0.0598
79 H13 15.9706 -5.3489 -1.1853 H 1 UNK 0.0596
80 H14 19.3848 -13.8174 1.1078 H 1 UNK 0.0939
81 H15 17.3552 -11.0645 1.1811 H 1 UNK 0.0615
82 H16 14.9907 -5.8308 1.2565 H 1 UNK 0.0316
83 H17 15.6636 -7.4087 0.9411 H 1 UNK 0.0316
84 H18 17.5347 -5.3326 1.1810 H 1 UNK 0.2098
85 H19 20.3200 -15.3334 -1.3471 H 1 UNK 0.0702
86 H20 15.7967 -10.7174 -1.4308 H 1 UNK 0.0617
87 H21 13.8977 -5.9876 -1.0409 H 1 UNK 0.0620
88 H22 19.4930 -16.3605 1.3770 H 1 UNK 0.0904
89 H23 21.4890 -15.0637 1.2419 H 1 UNK 0.2103
90 H24 17.3920 -14.9013 1.1732 H 1 UNK 0.0622
91 H25 14.9494 -10.7795 1.4008 H 1 UNK 0.0618
92 H26 12.9621 -8.0449 0.9574 H 1 UNK 0.0619
93 H27 14.5965 -8.7302 -0.7034 H 1 UNK 0.2099
94 H28 18.0102 -16.5874 -1.2518 H 1 UNK 0.0677
95 H29 20.1378 -17.7449 -1.1192 H 1 UNK 0.1999
96 H30 19.6398 -18.4712 0.2946 H 1 UNK 0.1999
97 H31 21.1052 -17.6816 0.2352 H 1 UNK 0.1999
98 H32 15.9684 -15.1501 -1.4891 H 1 UNK 0.0255
99 H33 15.5147 -14.0568 -0.2039 H 1 UNK 0.0255
100 H34 15.3801 -15.7833 0.0295 H 1 UNK 0.0255
101 H35 13.3825 -10.3121 -1.1863 H 1 UNK 0.0618
102 H36 11.6848 -8.1537 -1.0710 H 1 UNK 0.0292
103 H37 11.6386 -6.4027 -1.1976 H 1 UNK 0.0292
104 H38 12.5232 -5.2251 0.8565 H 1 UNK 0.2099
105 H39 17.3089 -17.2997 1.4206 H 1 UNK 0.2102
106 H40 12.5119 -10.6830 1.6132 H 1 UNK 0.0618
107 H41 10.4004 -6.5182 1.0902 H 1 UNK 0.0291
108 H42 10.0987 -8.1808 0.6616 H 1 UNK 0.0291
109 H43 10.9538 -10.0400 -0.9418 H 1 UNK 0.0618
110 H44 9.5374 -6.0100 -1.3290 H 1 UNK 0.0594
111 H45 10.0729 -10.7795 1.7809 H 1 UNK 0.0618
112 H46 8.4253 -5.4772 0.9030 H 1 UNK 0.0315
113 H47 7.4886 -6.9341 0.6713 H 1 UNK 0.0315
114 H48 8.3586 -8.5527 -0.8124 H 1 UNK 0.2098
115 H49 8.5136 -9.9477 -0.7184 H 1 UNK 0.0618
116 H50 7.6300 -4.8806 -1.5085 H 1 UNK 0.0599
117 H51 7.6274 -10.9378 1.9215 H 1 UNK 0.0618
118 H52 6.6381 -7.2685 -1.6888 H 1 UNK 0.0403
119 H53 5.7398 -5.9074 -2.3513 H 1 UNK 0.0403
120 H54 5.8127 -4.8309 0.6761 H 1 UNK 0.2098
121 H55 6.0820 -10.0100 -0.5543 H 1 UNK 0.0618
122 H56 5.1724 -10.9570 2.0944 H 1 UNK 0.0617
123 H57 3.6476 -10.1335 -0.4231 H 1 UNK 0.0615
124 H58 3.0021 -6.3249 1.0071 H 1 UNK 0.0734
125 H59 2.7404 -10.5132 2.3640 H 1 UNK 0.0576
126 H60 3.1707 -8.4524 -0.1674 H 1 UNK 0.0359
127 H61 1.2307 -5.5026 -1.3008 H 1 UNK 0.0265
128 H62 1.8236 -4.4345 -0.0515 H 1 UNK 0.0265
129 H63 0.7042 -5.7141 0.3518 H 1 UNK 0.0265
130 H64 1.1866 -10.3215 -0.1794 H 1 UNK 0.0365
131 H65 1.4575 -7.9483 1.6740 H 1 UNK 0.0603
132 H66 0.9598 -7.4727 -1.9432 H 1 UNK 0.0234
133 H67 1.6200 -9.0903 -1.9247 H 1 UNK 0.0234
134 H68 2.6172 -7.7454 -2.4243 H 1 UNK 0.0234
135 H69 0.3517 -10.0137 2.7092 H 1 UNK 0.0236
136 H70 0.2858 -11.4986 1.7906 H 1 UNK 0.0236
137 H71 -0.7388 -10.1531 1.3511 H 1 UNK 0.0236
138 H72 -0.2832 -8.3015 -0.5439 H 1 UNK 0.2098
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 4 8 1
8 5 9 1
9 5 10 1
10 6 11 ar
11 6 12 ar
12 7 9 1
13 7 13 1
14 7 14 1
15 8 15 1
16 8 16 1
17 13 17 1
18 16 19 2
19 17 20 1
20 17 21 1
21 15 18 1
22 18 22 1
23 18 23 1
24 19 24 1
25 20 25 1
26 22 26 1
27 22 27 1
28 23 28 1
29 24 29 2
30 25 30 1
31 25 31 1
32 26 32 1
33 26 33 1
34 28 32 1
35 28 34 1
36 29 35 1
37 30 36 1
38 30 37 1
39 32 38 1
40 35 39 2
41 36 40 1
42 39 41 1
43 40 42 1
44 41 43 2
45 42 44 1
46 42 45 1
47 43 46 1
48 44 47 1
49 46 48 2
50 47 49 1
51 47 50 1
52 48 51 1
53 49 52 1
54 51 53 2
55 52 54 1
56 52 55 2
57 53 56 1
58 54 57 1
59 56 58 2
60 57 59 1
61 57 60 1
62 58 61 1
63 59 62 1
64 59 63 1
65 61 62 1
66 61 64 1
67 62 65 1
68 1 66 1
69 2 67 1
70 4 68 1
71 4 69 1
72 5 70 1
73 8 71 1
74 9 72 1
75 9 73 1
76 10 74 1
77 13 75 1
78 13 76 1
79 14 77 1
80 16 78 1
81 17 79 1
82 18 80 1
83 19 81 1
84 20 82 1
85 20 83 1
86 21 84 1
87 22 85 1
88 24 86 1
89 25 87 1
90 26 88 1
91 27 89 1
92 28 90 1
93 29 91 1
94 30 92 1
95 31 93 1
96 32 94 1
97 33 95 1
98 33 96 1
99 33 97 1
100 34 98 1
101 34 99 1
102 34 100 1
103 35 101 1
104 36 102 1
105 36 103 1
106 37 104 1
107 38 105 1
108 39 106 1
109 40 107 1
110 40 108 1
111 41 109 1
112 42 110 1
113 43 111 1
114 44 112 1
115 44 113 1
116 45 114 1
117 46 115 1
118 47 116 1
119 48 117 1
120 49 118 1
121 49 119 1
122 50 120 1
123 51 121 1
124 53 122 1
125 56 123 1
126 57 124 1
127 58 125 1
128 59 126 1
129 60 127 1
130 60 128 1
131 60 129 1
132 61 130 1
133 62 131 1
134 63 132 1
135 63 133 1
136 63 134 1
137 64 135 1
138 64 136 1
139 64 137 1
140 65 138 1
@<TRIPOS>MOLECULE
FDBD00547
39 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.0923 0.5090 1.6549 O.3 1 UNK -0.5606
2 O1 -0.1541 -0.7316 -1.8406 O.2 1 UNK -0.2864
3 O2 -0.1591 1.4166 2.4380 O.3 1 UNK -0.7555
4 O3 0.6107 3.4380 0.3798 O.2 1 UNK -0.2977
5 C 1.4232 0.7209 0.2667 C.3 1 UNK 0.0264
6 C1 -0.0393 0.3677 0.3042 C.2 1 UNK 0.0828
7 C2 1.7167 1.6964 -0.8899 C.3 1 UNK 0.0167
8 C3 2.2871 -0.5301 0.2139 C.ar 1 UNK -0.0392
9 C4 -0.7117 -0.2905 -0.6595 C.2 1 UNK 0.2054
10 C5 -2.1375 -0.5914 -0.5108 C.ar 1 UNK 0.1174
11 C6 -0.7416 0.8099 1.5442 C.2 1 UNK 0.1812
12 C7 1.2339 3.1173 -0.6310 C.2 1 UNK 0.1312
13 C8 2.6370 -1.1866 1.3938 C.ar 1 UNK -0.0580
14 C9 2.7293 -1.0205 -1.0147 C.ar 1 UNK -0.0580
15 C10 -2.7876 -0.1811 0.6478 C.ar 1 UNK 0.2745
16 C11 -2.8892 -1.2746 -1.4766 C.ar 1 UNK -0.0422
17 C12 3.4295 -2.3337 1.3451 C.ar 1 UNK -0.0615
18 C13 3.5216 -2.1675 -1.0634 C.ar 1 UNK -0.0615
19 C14 -4.1434 -0.4282 0.8685 C.ar 1 UNK 0.0347
20 C15 1.5196 4.1231 -1.7159 C.3 1 UNK -0.0060
21 C16 3.8717 -2.8241 0.1165 C.ar 1 UNK -0.0617
22 C17 -4.2492 -1.5309 -1.2713 C.ar 1 UNK -0.0605
23 C18 -4.8753 -1.1082 -0.0997 C.ar 1 UNK -0.0531
24 H -2.5547 0.7745 2.4254 H 1 UNK 0.5623
25 H1 1.6780 1.2272 1.1742 H 1 UNK 0.0405
26 H2 1.2325 1.3306 -1.7712 H 1 UNK 0.0351
27 H3 2.7803 1.7426 -0.9971 H 1 UNK 0.0351
28 H4 2.3096 -0.8238 2.3028 H 1 UNK 0.0620
29 H5 2.4703 -0.5348 -1.8876 H 1 UNK 0.0620
30 H6 -2.4352 -1.5916 -2.3475 H 1 UNK 0.0628
31 H7 3.6885 -2.8194 2.2180 H 1 UNK 0.0618
32 H8 3.8488 -2.5304 -1.9724 H 1 UNK 0.0618
33 H9 -4.5974 -0.1104 1.7391 H 1 UNK 0.0709
34 H10 1.1372 5.0793 -1.4255 H 1 UNK 0.0306
35 H11 1.0481 3.8114 -2.6244 H 1 UNK 0.0306
36 H12 2.5764 4.1929 -1.8683 H 1 UNK 0.0306
37 H13 4.4579 -3.6727 0.0804 H 1 UNK 0.0618
38 H14 -4.7912 -2.0351 -1.9903 H 1 UNK 0.0618
39 H15 -5.8785 -1.2991 0.0490 H 1 UNK 0.0620
@<TRIPOS>BOND
1 1 11 1
2 1 15 1
3 2 9 2
4 3 11 0
5 4 12 2
6 5 6 1
7 5 7 1
8 5 8 1
9 6 9 1
10 6 11 2
11 7 12 1
12 8 13 ar
13 8 14 ar
14 9 10 1
15 10 15 ar
16 10 16 ar
17 12 20 1
18 13 17 ar
19 14 18 ar
20 15 19 ar
21 16 22 ar
22 17 21 ar
23 18 21 ar
24 19 23 ar
25 22 23 ar
26 1 24 1
27 5 25 1
28 7 26 1
29 7 27 1
30 13 28 1
31 14 29 1
32 16 30 1
33 17 31 1
34 18 32 1
35 19 33 1
36 20 34 1
37 20 35 1
38 20 36 1
39 21 37 1
40 22 38 1
41 23 39 1
@<TRIPOS>MOLECULE
FDBD00548
37 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -0.5811 -4.5922 0.9239 Cl 1 UNK -0.0835
2 F -2.8905 2.1092 1.3591 F 1 UNK -0.2048
3 N 2.2445 0.5305 -0.0837 N.4 1 UNK -0.1421
4 N1 -0.3743 1.7060 0.9627 N.2 1 UNK -0.2717
5 N2 3.8094 1.9713 -0.7808 N.4 1 UNK -0.3065
6 C 1.5159 -0.6714 0.0871 C.3 1 UNK 0.2242
7 C1 1.9958 1.7289 0.5523 C.3 1 UNK 0.2287
8 C2 0.1594 -0.6715 0.4680 C.3 1 UNK 0.0736
9 C3 0.9314 1.8921 1.5679 C.3 1 UNK 0.1268
10 C4 -0.7038 0.5567 0.4785 C.2 1 UNK 0.0824
11 C5 3.3761 0.7317 -0.8425 C.3 1 UNK 0.2610
12 C6 2.9563 2.5974 0.0841 C.3 1 UNK 0.0762
13 C7 2.1855 -1.8924 -0.0959 C.3 1 UNK 0.0123
14 C8 -0.4723 -1.8974 0.7415 C.3 1 UNK -0.0279
15 C9 -2.0571 0.4720 -0.1473 C.3 1 UNK 0.0359
16 C10 3.9612 -0.2466 -1.7891 C.3 1 UNK 0.0391
17 C11 1.5338 -3.1001 0.1564 C.3 1 UNK -0.0371
18 C12 0.2128 -3.1023 0.5894 C.3 1 UNK 0.0420
19 C13 -3.0888 1.2654 0.3363 C.3 1 UNK 0.1325
20 C14 -2.2646 -0.4009 -1.2069 C.3 1 UNK -0.0498
21 C15 -4.3515 1.1844 -0.2510 C.3 1 UNK -0.0258
22 C16 -3.5273 -0.4818 -1.7940 C.3 1 UNK -0.0610
23 C17 -4.5708 0.3109 -1.3160 C.3 1 UNK -0.0590
24 H 4.5792 2.3626 -1.2537 H 1 UNK 0.1708
25 H1 1.0682 1.1666 2.3424 H 1 UNK 0.0619
26 H2 0.9883 2.8794 1.9765 H 1 UNK 0.0619
27 H3 3.0233 3.5919 0.3515 H 1 UNK 0.0873
28 H4 3.1656 -1.8963 -0.4190 H 1 UNK 0.0684
29 H5 -1.4544 -1.9056 1.0585 H 1 UNK 0.0641
30 H6 3.4680 -1.1896 -1.6776 H 1 UNK 0.0353
31 H7 5.0045 -0.3631 -1.5821 H 1 UNK 0.0353
32 H8 3.8336 0.1064 -2.7911 H 1 UNK 0.0353
33 H9 2.0332 -3.9931 0.0214 H 1 UNK 0.0634
34 H10 -1.4900 -0.9858 -1.5577 H 1 UNK 0.0625
35 H11 -5.1235 1.7709 0.1026 H 1 UNK 0.0646
36 H12 -3.6895 -1.1281 -2.5820 H 1 UNK 0.0618
37 H13 -5.5050 0.2511 -1.7503 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 18 1
2 2 19 1
3 3 6 1
4 3 7 1
5 3 11 1
6 4 9 1
7 4 10 2
8 5 11 1
9 5 12 1
10 6 8 1
11 6 13 1
12 7 9 1
13 7 12 1
14 8 10 1
15 8 14 1
16 10 15 1
17 11 16 1
18 13 17 1
19 14 18 1
20 15 19 1
21 15 20 1
22 17 18 1
23 19 21 1
24 20 22 1
25 21 23 1
26 22 23 1
27 5 24 1
28 9 25 1
29 9 26 1
30 12 27 1
31 13 28 1
32 14 29 1
33 16 30 1
34 16 31 1
35 16 32 1
36 17 33 1
37 20 34 1
38 21 35 1
39 22 36 1
40 23 37 1
@<TRIPOS>MOLECULE
FDBD00549
74 76 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.2780 0.8560 0.4184 O.3 1 UNK -0.3371
2 O1 1.3281 0.2231 -0.5590 O.3 1 UNK -0.3348
3 O2 0.0859 3.4021 -1.8079 O.3 1 UNK -0.3862
4 O3 -3.5805 0.5749 -0.0639 O.3 1 UNK -0.3403
5 O4 3.4581 -0.6662 -1.0818 O.3 1 UNK -0.3352
6 O5 -1.6948 -0.0750 2.9969 O.3 1 UNK -0.3812
7 O6 -3.1878 -3.0625 -0.4942 O.3 1 UNK -0.3834
8 O7 3.1270 -3.4409 1.3095 O.3 1 UNK -0.3888
9 O8 -4.3429 0.4205 -2.6781 O.3 1 UNK -0.3924
10 N -0.3178 4.3683 1.0215 N.4 1 UNK 0.2228
11 N1 2.4682 3.6946 -0.0203 N.4 1 UNK 0.2228
12 N2 0.0806 -1.8346 -2.1171 N.4 1 UNK 0.2244
13 N3 -2.7581 -2.7574 2.3582 N.4 1 UNK 0.2246
14 N4 5.6353 -0.0434 0.5943 N.4 1 UNK 0.2204
15 C -0.9413 2.1904 0.0321 C.3 1 UNK 0.1325
16 C1 1.4012 1.6212 -0.8467 C.3 1 UNK 0.1326
17 C2 -0.0113 2.1218 -1.1918 C.3 1 UNK 0.1181
18 C3 -0.3252 2.9211 1.2404 C.3 1 UNK 0.0104
19 C4 2.0418 2.3457 0.3527 C.3 1 UNK 0.0104
20 C5 1.0834 2.3833 1.5570 C.3 1 UNK 0.0381
21 C6 -2.5997 0.7908 0.9511 C.3 1 UNK 0.1915
22 C7 2.0923 -0.5365 -1.4931 C.3 1 UNK 0.2036
23 C8 -2.6930 -0.3100 2.0099 C.3 1 UNK 0.1506
24 C9 1.4766 -1.9276 -1.6992 C.3 1 UNK 0.0303
25 C10 -2.5221 -1.6955 1.3730 C.3 1 UNK 0.0360
26 C11 -3.5029 -1.8579 0.1998 C.3 1 UNK 0.1283
27 C12 -3.4114 -0.6632 -0.7631 C.3 1 UNK 0.1159
28 C13 1.5942 -2.7610 -0.4229 C.3 1 UNK 0.0236
29 C14 3.0495 -2.7955 0.0445 C.3 1 UNK 0.0917
30 C15 3.6207 -1.3769 0.1508 C.3 1 UNK 0.1272
31 C16 -4.4884 -0.7139 -1.8438 C.3 1 UNK 0.0731
32 C17 5.1122 -1.3959 0.4728 C.3 1 UNK -0.0059
33 H -0.8025 3.7233 -2.0280 H 1 UNK 0.2100
34 H1 -1.8237 0.8050 3.3840 H 1 UNK 0.2103
35 H2 -3.2469 -3.8130 0.1175 H 1 UNK 0.2102
36 H3 2.7647 -4.3378 1.2376 H 1 UNK 0.2099
37 H4 -5.0218 0.4017 -3.3707 H 1 UNK 0.2095
38 H5 -1.2649 4.6858 0.8153 H 1 UNK 0.1998
39 H6 0.2938 4.5902 0.2359 H 1 UNK 0.1998
40 H7 0.0229 4.8374 1.8607 H 1 UNK 0.1998
41 H8 3.1009 3.6426 -0.8186 H 1 UNK 0.1998
42 H9 2.9494 4.1290 0.7672 H 1 UNK 0.1998
43 H10 1.6515 4.2526 -0.2695 H 1 UNK 0.1998
44 H11 0.0170 -1.2766 -2.9686 H 1 UNK 0.1999
45 H12 -0.4665 -1.3919 -1.3788 H 1 UNK 0.1999
46 H13 -0.2839 -2.7703 -2.2958 H 1 UNK 0.1999
47 H14 -2.1076 -2.6498 3.1365 H 1 UNK 0.1999
48 H15 -2.6152 -3.6667 1.9188 H 1 UNK 0.1999
49 H16 -3.7156 -2.6937 2.7040 H 1 UNK 0.1999
50 H17 6.6316 -0.0822 0.8092 H 1 UNK 0.1995
51 H18 5.1446 0.4449 1.3435 H 1 UNK 0.1995
52 H19 5.4963 0.4552 -0.2846 H 1 UNK 0.1995
53 H20 -1.8027 2.7549 -0.2582 H 1 UNK 0.0681
54 H21 2.0223 1.8258 -1.6937 H 1 UNK 0.0681
55 H22 -0.4492 1.4140 -1.8643 H 1 UNK 0.0649
56 H23 -0.9361 2.7266 2.0970 H 1 UNK 0.0878
57 H24 2.9098 1.7923 0.6446 H 1 UNK 0.0878
58 H25 0.9830 1.3872 1.9346 H 1 UNK 0.0377
59 H26 1.5137 3.0599 2.2654 H 1 UNK 0.0377
60 H27 -2.8051 1.7391 1.4021 H 1 UNK 0.0939
61 H28 2.0732 -0.0037 -2.4208 H 1 UNK 0.0970
62 H29 -3.6599 -0.2896 2.4676 H 1 UNK 0.0702
63 H30 2.0234 -2.4134 -2.4802 H 1 UNK 0.0901
64 H31 -1.5168 -1.7770 1.0157 H 1 UNK 0.0904
65 H32 -4.5019 -1.8990 0.5809 H 1 UNK 0.0678
66 H33 -2.4411 -0.7228 -1.2101 H 1 UNK 0.0648
67 H34 1.2608 -3.7587 -0.6188 H 1 UNK 0.0347
68 H35 0.9891 -2.3208 0.3420 H 1 UNK 0.0347
69 H36 3.6268 -3.3391 -0.6739 H 1 UNK 0.0623
70 H37 3.0823 -0.8930 0.9388 H 1 UNK 0.0677
71 H38 -4.3752 -1.6056 -2.4244 H 1 UNK 0.0584
72 H39 -5.4591 -0.7152 -1.3936 H 1 UNK 0.0584
73 H40 5.2645 -1.9145 1.3962 H 1 UNK 0.0840
74 H41 5.6273 -1.8910 -0.3237 H 1 UNK 0.0840
@<TRIPOS>BOND
1 1 15 1
2 1 21 1
3 2 16 1
4 2 22 1
5 3 17 1
6 4 21 1
7 4 27 1
8 5 22 1
9 5 30 1
10 6 23 1
11 7 26 1
12 8 29 1
13 9 31 1
14 10 18 1
15 11 19 1
16 12 24 1
17 13 25 1
18 14 32 1
19 15 17 1
20 15 18 1
21 16 17 1
22 16 19 1
23 18 20 1
24 19 20 1
25 21 23 1
26 22 24 1
27 23 25 1
28 24 28 1
29 25 26 1
30 26 27 1
31 27 31 1
32 28 29 1
33 29 30 1
34 30 32 1
35 3 33 1
36 6 34 1
37 7 35 1
38 8 36 1
39 9 37 1
40 10 38 1
41 10 39 1
42 10 40 1
43 11 41 1
44 11 42 1
45 11 43 1
46 12 44 1
47 12 45 1
48 12 46 1
49 13 47 1
50 13 48 1
51 13 49 1
52 14 50 1
53 14 51 1
54 14 52 1
55 15 53 1
56 16 54 1
57 17 55 1
58 18 56 1
59 19 57 1
60 20 58 1
61 20 59 1
62 21 60 1
63 22 61 1
64 23 62 1
65 24 63 1
66 25 64 1
67 26 65 1
68 27 66 1
69 28 67 1
70 28 68 1
71 29 69 1
72 30 70 1
73 31 71 1
74 31 72 1
75 32 73 1
76 32 74 1
@<TRIPOS>MOLECULE
FDBD00550
46 50 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 F 8.1170 3.2744 0.5092 F 1 UNK -0.2019
2 F1 3.6326 -0.9252 2.1228 F 1 UNK -0.1985
3 F2 3.5971 -4.9962 -0.2693 F 1 UNK -0.2054
4 O 3.3655 4.5388 -0.1830 O.2 1 UNK -0.2861
5 O1 -0.1514 2.5064 -0.7224 O.co2 1 UNK -0.5443
6 O2 0.7793 4.4967 -0.5566 O.co2 1 UNK -0.5443
7 N 8.0631 0.4481 0.4580 N.3 1 UNK -0.3133
8 N1 11.5305 -1.8394 -0.7891 N.4 1 UNK 0.2212
9 N2 5.7734 0.5691 0.1179 N.4 1 UNK -0.2869
10 N3 3.4640 0.5424 -0.2231 N.4 1 UNK -0.1407
11 C 10.3224 -0.2012 0.6140 C.3 1 UNK 0.0273
12 C1 9.4464 -1.4590 0.4855 C.3 1 UNK 0.0273
13 C2 10.3212 -1.0063 -0.7026 C.3 1 UNK -0.0147
14 C3 9.3861 1.0207 0.6332 C.3 1 UNK 0.0220
15 C4 7.9777 -1.0010 0.4269 C.3 1 UNK 0.0220
16 C5 6.9500 1.2049 0.3029 C.3 1 UNK 0.1396
17 C6 6.9821 2.6051 0.3283 C.3 1 UNK 0.1623
18 C7 4.6101 1.2336 -0.0448 C.3 1 UNK 0.3013
19 C8 5.7945 3.3194 0.1601 C.3 1 UNK -0.0043
20 C9 4.5940 2.6314 -0.0272 C.3 1 UNK 0.1158
21 C10 3.3850 3.3119 -0.1955 C.2 1 UNK 0.2086
22 C11 2.2867 1.1810 -0.3837 C.3 1 UNK 0.1920
23 C12 2.2093 2.5761 -0.3764 C.3 1 UNK 0.1086
24 C13 3.4900 -0.8752 -0.2350 C.3 1 UNK 0.2502
25 C14 3.5788 -1.5815 0.9675 C.3 1 UNK 0.1973
26 C15 3.4317 -1.5647 -1.4489 C.3 1 UNK 0.0159
27 C16 0.8622 3.2390 -0.5634 C.2 1 UNK 0.0811
28 C17 3.6130 -2.9781 0.9563 C.3 1 UNK 0.0154
29 C18 3.4692 -2.9612 -1.4602 C.3 1 UNK -0.0200
30 C19 3.5604 -3.6673 -0.2579 C.3 1 UNK 0.1265
31 H 12.1001 -1.5311 -1.5771 H 1 UNK 0.1997
32 H1 11.2628 -2.8144 -0.9239 H 1 UNK 0.1997
33 H2 12.0671 -1.7504 0.0737 H 1 UNK 0.1997
34 H3 5.7637 -0.4152 0.1011 H 1 UNK 0.1728
35 H4 11.1135 0.1651 1.2344 H 1 UNK 0.0376
36 H5 9.3240 -2.4043 0.9716 H 1 UNK 0.0376
37 H6 10.1522 -0.7832 -1.7353 H 1 UNK 0.0857
38 H7 9.4561 1.5396 1.5664 H 1 UNK 0.0469
39 H8 9.6287 1.7390 -0.1218 H 1 UNK 0.0469
40 H9 7.5101 -1.3356 -0.4755 H 1 UNK 0.0469
41 H10 7.3893 -1.3973 1.2279 H 1 UNK 0.0469
42 H11 5.8038 4.3513 0.1741 H 1 UNK 0.0657
43 H12 1.4254 0.6278 -0.5147 H 1 UNK 0.1390
44 H13 3.3610 -1.0428 -2.3364 H 1 UNK 0.0685
45 H14 3.6771 -3.5003 1.8442 H 1 UNK 0.0677
46 H15 3.4295 -3.4713 -2.3565 H 1 UNK 0.0648
@<TRIPOS>BOND
1 17 1 1
2 25 2 1
3 30 3 1
4 21 4 2
5 27 5 ar
6 27 6 ar
7 7 14 1
8 7 15 1
9 16 7 1
10 13 8 1
11 9 16 1
12 18 9 1
13 10 18 1
14 10 22 1
15 24 10 1
16 12 11 1
17 11 13 1
18 14 11 1
19 12 13 1
20 15 12 1
21 16 17 1
22 19 17 1
23 18 20 1
24 20 19 1
25 20 21 1
26 23 21 1
27 22 23 1
28 23 27 1
29 25 24 1
30 24 26 1
31 28 25 1
32 26 29 1
33 28 30 1
34 29 30 1
35 8 31 1
36 8 32 1
37 8 33 1
38 9 34 1
39 11 35 1
40 12 36 1
41 13 37 1
42 14 38 1
43 14 39 1
44 15 40 1
45 15 41 1
46 19 42 1
47 22 43 1
48 26 44 1
49 28 45 1
50 29 46 1
@<TRIPOS>MOLECULE
FDBD00551
49 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 4.8545 1.7342 -0.0469 S.3 1 UNK -0.0004
2 S1 -4.1987 2.6362 -0.0584 S.3 1 UNK -0.0004
3 S2 -2.9966 -2.4811 -1.4629 S.3 1 UNK -0.0004
4 S3 2.5495 -1.8667 1.8582 S.3 1 UNK -0.0004
5 O 0.1088 0.0382 0.2580 O.3 1 UNK -0.3403
6 O1 -1.2624 0.1369 2.1885 O.3 1 UNK -0.3460
7 O2 1.3518 -0.6684 -2.2705 O.3 1 UNK -0.3461
8 O3 3.2640 1.7219 -0.4091 O.3 1 UNK -0.2458
9 O4 -2.8643 2.0770 0.6961 O.3 1 UNK -0.2434
10 O5 -2.2693 -1.0886 -1.0238 O.3 1 UNK -0.2458
11 O6 2.3847 -1.7624 0.2380 O.3 1 UNK -0.2434
12 O7 -4.1393 -0.1990 1.9673 O.3 1 UNK -0.3868
13 O8 3.5922 -0.0409 -2.7228 O.3 1 UNK -0.3648
14 O9 5.3634 3.1821 -0.6001 O.3 1 UNK -0.2682
15 O10 -4.6802 3.8783 0.8832 O.3 1 UNK -0.2682
16 O11 -1.8449 -3.2654 -2.3113 O.3 1 UNK -0.2682
17 O12 1.8640 -3.3015 2.2224 O.3 1 UNK -0.2682
18 O13 5.5242 0.7021 -0.8162 O.2 1 UNK -0.3452
19 O14 4.9681 1.7546 1.3996 O.2 1 UNK -0.3452
20 O15 -5.2304 1.6167 -0.0140 O.2 1 UNK -0.3452
21 O16 -3.7763 3.1907 -1.3311 O.2 1 UNK -0.3452
22 O17 -3.2411 -3.2415 -0.2514 O.2 1 UNK -0.3452
23 O18 -4.0905 -2.1803 -2.3678 O.2 1 UNK -0.3452
24 O19 1.7585 -0.8229 2.4830 O.2 1 UNK -0.3452
25 O20 3.9681 -1.9753 2.1430 O.2 1 UNK -0.3452
26 C 1.0149 0.8978 -0.4292 C.3 1 UNK 0.1160
27 C1 2.4455 0.6502 0.0542 C.3 1 UNK 0.1469
28 C2 -2.0799 1.0588 0.0776 C.3 1 UNK 0.1668
29 C3 -0.8689 0.7842 0.9755 C.3 1 UNK 0.1906
30 C4 -2.9395 -0.1936 -0.1390 C.3 1 UNK 0.1465
31 C5 2.9987 -0.6837 -0.4645 C.3 1 UNK 0.1666
32 C6 -3.2084 -0.9316 1.1742 C.3 1 UNK 0.1095
33 C7 0.8777 0.6336 -1.9254 C.3 1 UNK 0.0796
34 C8 2.7316 -0.8811 -1.9605 C.3 1 UNK 0.1876
35 C9 -1.9294 -1.1095 1.9864 C.3 1 UNK 0.0793
36 H -4.9617 -0.0745 1.4682 H 1 UNK 0.2100
37 H1 3.4174 -0.1714 -3.6680 H 1 UNK 0.2126
38 H2 0.7859 1.9237 -0.2293 H 1 UNK 0.0648
39 H3 2.4459 0.6021 1.1231 H 1 UNK 0.0675
40 H4 -1.7293 1.3674 -0.8851 H 1 UNK 0.0699
41 H5 -0.4261 1.7164 1.2581 H 1 UNK 0.0938
42 H6 -3.8727 0.1272 -0.5527 H 1 UNK 0.0675
43 H7 4.0566 -0.6664 -0.3049 H 1 UNK 0.0699
44 H8 -3.6034 -1.8935 0.9221 H 1 UNK 0.0644
45 H9 -0.1535 0.7125 -2.1997 H 1 UNK 0.0587
46 H10 1.4668 1.3564 -2.4503 H 1 UNK 0.0587
47 H11 2.9492 -1.8954 -2.2225 H 1 UNK 0.0936
48 H12 -2.1774 -1.5299 2.9386 H 1 UNK 0.0587
49 H13 -1.2737 -1.7580 1.4439 H 1 UNK 0.0587
@<TRIPOS>BOND
1 1 8 1
2 1 14 1
3 1 18 2
4 1 19 2
5 2 9 1
6 2 15 1
7 2 20 2
8 2 21 2
9 3 10 1
10 3 16 1
11 3 22 2
12 3 23 2
13 4 11 1
14 4 17 1
15 4 24 2
16 4 25 2
17 5 26 1
18 5 29 1
19 6 29 1
20 6 35 1
21 7 33 1
22 7 34 1
23 8 27 1
24 9 28 1
25 10 30 1
26 11 31 1
27 12 32 1
28 13 34 1
29 26 27 1
30 26 33 1
31 27 31 1
32 28 29 1
33 28 30 1
34 30 32 1
35 31 34 1
36 32 35 1
37 12 36 1
38 13 37 1
39 26 38 1
40 27 39 1
41 28 40 1
42 29 41 1
43 30 42 1
44 31 43 1
45 32 44 1
46 33 45 1
47 33 46 1
48 34 47 1
49 35 48 1
50 35 49 1
@<TRIPOS>MOLECULE
FDBD00552
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -1.1752 0.0273 1.4192 F 1 UNK -0.2380
2 O 3.1693 0.2874 1.8908 O.3 1 UNK -0.3804
3 O1 -0.1995 -2.1658 -1.2572 O.3 1 UNK -0.3886
4 O2 4.3884 -1.6786 -0.0900 O.2 1 UNK -0.2919
5 O3 6.8507 -0.5730 0.4461 O.3 1 UNK -0.3874
6 O4 -6.3972 0.0214 1.2333 O.2 1 UNK -0.2927
7 C 1.9346 -0.1700 -0.1857 C.3 1 UNK 0.0093
8 C1 1.0477 1.0767 0.0281 C.3 1 UNK -0.0266
9 C2 -0.3571 0.9399 -0.5787 C.3 1 UNK -0.0000
10 C3 -1.0784 -0.2835 0.0706 C.3 1 UNK 0.1492
11 C4 3.2482 0.3373 0.4691 C.3 1 UNK 0.1315
12 C5 1.2405 -1.3548 0.5155 C.3 1 UNK -0.0151
13 C6 -2.5700 -0.4504 -0.4336 C.3 1 UNK 0.0263
14 C7 -0.2115 -1.5771 0.0340 C.3 1 UNK 0.0907
15 C8 1.9392 2.2276 -0.4314 C.3 1 UNK -0.0462
16 C9 3.3565 1.8100 0.0126 C.3 1 UNK -0.0162
17 C10 -1.1664 2.2252 -0.3402 C.3 1 UNK -0.0432
18 C11 2.1895 -0.4910 -1.6846 C.3 1 UNK -0.0562
19 C12 -3.2994 0.8937 -0.2938 C.2 1 UNK -0.0572
20 C13 -2.5916 2.1015 -0.8590 C.3 1 UNK -0.0304
21 C14 -3.2702 -1.5301 0.4437 C.3 1 UNK -0.0339
22 C15 -2.6789 -0.8692 -1.9186 C.3 1 UNK -0.0528
23 C16 4.4655 -0.4720 0.1366 C.2 1 UNK 0.1902
24 C17 -4.7868 -1.5087 0.3385 C.3 1 UNK 0.0107
25 C18 -4.5177 1.0366 0.2543 C.2 1 UNK -0.0194
26 C19 -5.3101 -0.1391 0.6824 C.2 1 UNK 0.1561
27 C20 5.7796 0.2787 0.0980 C.3 1 UNK 0.1052
28 H 2.3979 0.7938 2.1898 H 1 UNK 0.2108
29 H1 -1.1113 -2.3046 -1.5578 H 1 UNK 0.2099
30 H2 7.6827 -0.0752 0.4158 H 1 UNK 0.2100
31 H3 0.7516 1.2494 1.0417 H 1 UNK 0.0311
32 H4 -0.2763 0.7851 -1.6344 H 1 UNK 0.0335
33 H5 1.2251 -1.1659 1.5686 H 1 UNK 0.0297
34 H6 1.7953 -2.2376 0.2754 H 1 UNK 0.0297
35 H7 -0.6805 -2.2478 0.7232 H 1 UNK 0.0625
36 H8 1.6487 3.1436 0.0391 H 1 UNK 0.0269
37 H9 1.8744 2.4002 -1.4854 H 1 UNK 0.0269
38 H10 4.0417 1.8957 -0.8048 H 1 UNK 0.0297
39 H11 3.7192 2.4370 0.8002 H 1 UNK 0.0297
40 H12 -0.6839 3.0365 -0.8440 H 1 UNK 0.0272
41 H13 -1.2109 2.3987 0.7147 H 1 UNK 0.0272
42 H14 2.6710 0.3430 -2.1511 H 1 UNK 0.0236
43 H15 1.2564 -0.6826 -2.1720 H 1 UNK 0.0236
44 H16 2.8166 -1.3544 -1.7628 H 1 UNK 0.0236
45 H17 -2.5644 2.0177 -1.9254 H 1 UNK 0.0310
46 H18 -3.1308 2.9730 -0.5514 H 1 UNK 0.0310
47 H19 -2.9994 -1.3637 1.4654 H 1 UNK 0.0279
48 H20 -2.9440 -2.4847 0.0870 H 1 UNK 0.0279
49 H21 -2.2009 -0.1345 -2.5323 H 1 UNK 0.0239
50 H22 -3.7103 -0.9466 -2.1926 H 1 UNK 0.0239
51 H23 -2.2008 -1.8162 -2.0581 H 1 UNK 0.0239
52 H24 -5.1988 -2.2257 1.0175 H 1 UNK 0.0345
53 H25 -5.0718 -1.7510 -0.6640 H 1 UNK 0.0345
54 H26 -4.9087 1.9834 0.3794 H 1 UNK 0.0652
55 H27 5.9388 0.6577 -0.8899 H 1 UNK 0.0637
56 H28 5.7371 1.0836 0.8017 H 1 UNK 0.0637
@<TRIPOS>BOND
1 1 10 1
2 2 11 1
3 3 14 1
4 4 23 2
5 5 27 1
6 6 26 2
7 7 8 1
8 7 11 1
9 7 12 1
10 7 18 1
11 8 9 1
12 8 15 1
13 9 10 1
14 9 17 1
15 10 13 1
16 10 14 1
17 11 16 1
18 11 23 1
19 12 14 1
20 13 19 1
21 13 21 1
22 13 22 1
23 15 16 1
24 17 20 1
25 19 20 1
26 19 25 2
27 21 24 1
28 23 27 1
29 24 26 1
30 25 26 1
31 2 28 1
32 3 29 1
33 5 30 1
34 8 31 1
35 9 32 1
36 12 33 1
37 12 34 1
38 14 35 1
39 15 36 1
40 15 37 1
41 16 38 1
42 16 39 1
43 17 40 1
44 17 41 1
45 18 42 1
46 18 43 1
47 18 44 1
48 20 45 1
49 20 46 1
50 21 47 1
51 21 48 1
52 22 49 1
53 22 50 1
54 22 51 1
55 24 52 1
56 24 53 1
57 25 54 1
58 27 55 1
59 27 56 1
@<TRIPOS>MOLECULE
FDBD00553
63 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.7263 -1.0195 -0.7871 O.3 1 UNK -0.3693
2 O1 2.3926 2.4109 1.1945 O.3 1 UNK -0.4563
3 O2 -0.3450 -2.8459 -0.0192 O.3 1 UNK -0.4593
4 O3 -2.6604 2.2695 -1.8539 O.3 1 UNK -0.4944
5 O4 -1.2780 0.5250 2.3927 O.3 1 UNK -0.5055
6 O5 1.5211 1.1937 2.9549 O.2 1 UNK -0.2448
7 O6 -1.5056 -2.6552 -2.0061 O.2 1 UNK -0.2508
8 N 2.9812 -1.2410 -0.0682 N.4 1 UNK 0.2409
9 C 3.5199 -1.9115 -1.2597 C.3 1 UNK -0.0077
10 C1 4.0329 -1.0987 0.9483 C.3 1 UNK -0.0077
11 C2 1.8373 -1.9758 0.4681 C.3 1 UNK 0.0034
12 C3 4.7197 -1.1341 -1.7937 C.3 1 UNK 0.0878
13 C4 5.2199 -0.3396 0.3620 C.3 1 UNK 0.0878
14 C5 0.5361 2.4652 -0.1305 C.ar 1 UNK 0.0136
15 C6 -1.9740 1.3946 0.2688 C.ar 1 UNK 0.0404
16 C7 0.2358 1.7620 1.0183 C.ar 1 UNK 0.1074
17 C8 -0.4216 2.6485 -1.1109 C.ar 1 UNK -0.0011
18 C9 0.7444 -2.1073 -0.5806 C.3 1 UNK 0.1320
19 C10 -1.6930 2.1040 -0.9043 C.ar 1 UNK 0.1303
20 C11 -1.0105 1.2115 1.2529 C.ar 1 UNK 0.1381
21 C12 -3.3532 0.8176 0.4698 C.3 1 UNK -0.0023
22 C13 1.9366 2.9216 -0.0837 C.3 1 UNK 0.1191
23 C14 -3.4639 -0.5793 -0.0712 C.2 1 UNK -0.0805
24 C15 1.4160 1.7241 1.8670 C.2 1 UNK 0.3435
25 C16 -3.8187 -3.0336 -0.1392 C.3 1 UNK -0.0219
26 C17 -3.7581 -1.7100 0.6008 C.2 1 UNK -0.0757
27 C18 -0.1018 3.4093 -2.3523 C.3 1 UNK -0.0358
28 C19 -2.4969 -3.7998 -0.1248 C.3 1 UNK 0.0486
29 C20 -1.4081 -3.0455 -0.8496 C.2 1 UNK 0.3076
30 C21 -4.0445 -1.7853 2.0752 C.3 1 UNK -0.0438
31 C22 -3.4865 3.4245 -1.7382 C.3 1 UNK 0.0788
32 H -2.1299 0.1602 2.5309 H 1 UNK 0.2922
33 H1 2.6581 -0.3112 -0.3355 H 1 UNK 0.2036
34 H2 2.7625 -1.9576 -2.0141 H 1 UNK 0.0837
35 H3 3.8293 -2.9017 -0.9977 H 1 UNK 0.0837
36 H4 4.3536 -2.0689 1.2658 H 1 UNK 0.0837
37 H5 3.6446 -0.5556 1.7844 H 1 UNK 0.0837
38 H6 1.4492 -1.4515 1.3162 H 1 UNK 0.0848
39 H7 2.1603 -2.9552 0.7535 H 1 UNK 0.0848
40 H8 5.1245 -1.6482 -2.6403 H 1 UNK 0.0613
41 H9 4.3995 -0.1535 -2.0778 H 1 UNK 0.0613
42 H10 4.9054 0.6435 0.0800 H 1 UNK 0.0613
43 H11 5.9930 -0.2805 1.0994 H 1 UNK 0.0613
44 H12 0.4071 -1.1348 -0.8728 H 1 UNK 0.0752
45 H13 1.1248 -2.6170 -1.4411 H 1 UNK 0.0752
46 H14 -4.0643 1.4397 -0.0323 H 1 UNK 0.0358
47 H15 -3.5455 0.7805 1.5217 H 1 UNK 0.0358
48 H16 2.5050 2.5076 -0.8902 H 1 UNK 0.0749
49 H17 2.0423 3.9819 -0.1808 H 1 UNK 0.0749
50 H18 -3.2935 -0.6866 -1.0834 H 1 UNK 0.0575
51 H19 -4.0876 -2.8409 -1.1568 H 1 UNK 0.0315
52 H20 -4.5414 -3.6425 0.3627 H 1 UNK 0.0315
53 H21 0.9154 3.7393 -2.3163 H 1 UNK 0.0279
54 H22 -0.7496 4.2576 -2.4276 H 1 UNK 0.0279
55 H23 -0.2417 2.7770 -3.2041 H 1 UNK 0.0279
56 H24 -2.6396 -4.7469 -0.6018 H 1 UNK 0.0381
57 H25 -2.1948 -3.9260 0.8939 H 1 UNK 0.0381
58 H26 -3.9772 -0.8064 2.5020 H 1 UNK 0.0274
59 H27 -3.3304 -2.4290 2.5448 H 1 UNK 0.0274
60 H28 -5.0297 -2.1740 2.2278 H 1 UNK 0.0274
61 H29 -4.1978 3.4357 -2.5374 H 1 UNK 0.0660
62 H30 -2.8791 4.3040 -1.7889 H 1 UNK 0.0660
63 H31 -4.0029 3.4012 -0.8014 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 12 1
2 1 13 1
3 2 22 1
4 2 24 1
5 3 18 1
6 3 29 1
7 4 19 1
8 4 31 1
9 5 20 1
10 6 24 2
11 7 29 2
12 8 9 1
13 8 10 1
14 8 11 1
15 9 12 1
16 10 13 1
17 11 18 1
18 14 16 ar
19 14 17 ar
20 14 22 1
21 15 19 ar
22 15 20 ar
23 15 21 1
24 16 20 ar
25 16 24 1
26 17 19 ar
27 17 27 1
28 21 23 1
29 23 26 2
30 25 26 1
31 25 28 1
32 26 30 1
33 28 29 1
34 5 32 1
35 8 33 1
36 9 34 1
37 9 35 1
38 10 36 1
39 10 37 1
40 11 38 1
41 11 39 1
42 12 40 1
43 12 41 1
44 13 42 1
45 13 43 1
46 18 44 1
47 18 45 1
48 21 46 1
49 21 47 1
50 22 48 1
51 22 49 1
52 23 50 1
53 25 51 1
54 25 52 1
55 27 53 1
56 27 54 1
57 27 55 1
58 28 56 1
59 28 57 1
60 30 58 1
61 30 59 1
62 30 60 1
63 31 61 1
64 31 62 1
65 31 63 1
@<TRIPOS>MOLECULE
FDBD00554
47 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.0816 0.8888 0.6352 S.3 1 UNK -0.1310
2 O -0.4258 -3.5840 -0.5264 O.2 1 UNK -0.2731
3 O1 -4.5765 1.4906 0.5980 O.3 1 UNK -0.4603
4 O2 -4.0049 -2.4484 -0.2377 O.co2 1 UNK -0.5433
5 O3 3.4438 -1.3839 1.9481 O.2 1 UNK -0.2692
6 O4 -2.9848 -2.0399 -2.2432 O.co2 1 UNK -0.5433
7 O5 -6.3191 2.1971 -0.7443 O.2 1 UNK -0.2512
8 N -1.0986 -1.4551 0.2322 N.am 1 UNK -0.2533
9 N1 1.9697 -1.4825 0.1612 N.am 1 UNK -0.2968
10 N2 5.5645 -1.4331 0.1785 N.4 1 UNK 0.2307
11 C -0.2813 -0.7808 1.2243 C.3 1 UNK 0.1041
12 C1 0.7873 -1.8579 0.9359 C.3 1 UNK 0.1285
13 C2 -0.3185 -2.5482 0.0873 C.2 1 UNK 0.2438
14 C3 -2.2593 -0.9499 -0.2592 C.2 1 UNK 0.0631
15 C4 -2.5961 0.3498 -0.0819 C.2 1 UNK 0.0004
16 C5 -1.6772 1.3726 0.5825 C.3 1 UNK 0.0219
17 C6 -3.9016 0.9652 -0.5255 C.3 1 UNK 0.1164
18 C7 3.2211 -1.2734 0.7435 C.2 1 UNK 0.2665
19 C8 -3.1023 -1.8610 -1.0477 C.2 1 UNK 0.0860
20 C9 4.2874 -0.8696 -0.2688 C.3 1 UNK 0.0789
21 C10 4.3434 0.6362 -0.4226 C.ar 1 UNK 0.0091
22 C11 3.5492 1.2464 -1.3772 C.ar 1 UNK -0.0528
23 C12 5.1869 1.3668 0.3952 C.ar 1 UNK -0.0528
24 C13 -5.7873 2.0867 0.3521 C.2 1 UNK 0.3043
25 C14 3.6005 2.6331 -1.5189 C.ar 1 UNK -0.0613
26 C15 5.2379 2.7535 0.2535 C.ar 1 UNK -0.0613
27 C16 4.4447 3.3866 -0.7035 C.ar 1 UNK -0.0617
28 C17 -6.3845 2.5944 1.6295 C.3 1 UNK 0.0332
29 H 1.8792 -1.3725 -0.8129 H 1 UNK 0.1497
30 H1 5.4771 -2.4455 0.2670 H 1 UNK 0.2005
31 H2 5.8145 -1.0331 1.0829 H 1 UNK 0.2005
32 H3 6.2907 -1.2128 -0.5031 H 1 UNK 0.2005
33 H4 -0.5605 -0.5791 2.2374 H 1 UNK 0.0644
34 H5 1.3242 -2.3188 1.7385 H 1 UNK 0.0622
35 H6 -1.7546 2.2925 0.0415 H 1 UNK 0.0424
36 H7 -2.0002 1.4564 1.5991 H 1 UNK 0.0424
37 H8 -3.7066 1.7511 -1.2249 H 1 UNK 0.0746
38 H9 -4.5096 0.2180 -0.9913 H 1 UNK 0.0746
39 H10 4.0538 -1.2553 -1.2391 H 1 UNK 0.1002
40 H11 2.9267 0.6826 -1.9769 H 1 UNK 0.0622
41 H12 5.7710 0.8918 1.1011 H 1 UNK 0.0622
42 H13 3.0138 3.1015 -2.2270 H 1 UNK 0.0618
43 H14 5.8625 3.3111 0.8567 H 1 UNK 0.0618
44 H15 4.4825 4.4126 -0.8082 H 1 UNK 0.0618
45 H16 -5.7257 2.3744 2.4434 H 1 UNK 0.0342
46 H17 -7.3283 2.1185 1.7959 H 1 UNK 0.0342
47 H18 -6.5259 3.6528 1.5612 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 11 1
2 1 16 1
3 2 13 2
4 3 17 1
5 3 24 1
6 4 19 ar
7 5 18 2
8 6 19 ar
9 7 24 2
10 8 11 1
11 8 13 am
12 8 14 1
13 9 12 1
14 9 18 am
15 10 20 1
16 11 12 1
17 12 13 1
18 14 15 2
19 14 19 1
20 15 16 1
21 15 17 1
22 18 20 1
23 20 21 1
24 21 22 ar
25 21 23 ar
26 22 25 ar
27 23 26 ar
28 24 28 1
29 25 27 ar
30 26 27 ar
31 9 29 1
32 10 30 1
33 10 31 1
34 10 32 1
35 11 33 1
36 12 34 1
37 16 35 1
38 16 36 1
39 17 37 1
40 17 38 1
41 20 39 1
42 22 40 1
43 23 41 1
44 25 42 1
45 26 43 1
46 27 44 1
47 28 45 1
48 28 46 1
49 28 47 1
@<TRIPOS>MOLECULE
FDBD00555
51 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.7899 4.6538 -1.0306 Cl 1 UNK -0.0835
2 F -4.0599 -1.6447 1.3089 F 1 UNK -0.2048
3 O 1.2999 -1.7821 2.7833 O.2 1 UNK -0.2732
4 N 1.2196 0.0702 1.3716 N.am 1 UNK -0.2642
5 N1 4.2387 -0.8855 -0.6200 N.4 1 UNK 0.2360
6 N2 -1.6185 -0.9191 1.8054 N.2 1 UNK -0.2733
7 C 2.6367 -0.0557 1.0308 C.3 1 UNK 0.0599
8 C1 2.8232 -0.7963 -0.2853 C.3 1 UNK -0.0154
9 C2 0.4686 1.1313 0.7576 C.ar 1 UNK 0.0458
10 C3 4.8228 0.4505 -0.7537 C.3 1 UNK -0.0348
11 C4 4.4302 -1.6484 -1.8551 C.3 1 UNK -0.0348
12 C5 -0.9174 1.0507 0.5094 C.ar 1 UNK 0.0234
13 C6 0.6923 -0.8127 2.3213 C.2 1 UNK 0.2414
14 C7 -1.7037 -0.1980 0.7389 C.2 1 UNK 0.0778
15 C8 -0.6904 -0.4948 2.8323 C.3 1 UNK 0.1170
16 C9 1.1330 2.3105 0.3658 C.ar 1 UNK -0.0383
17 C10 -1.6094 2.1474 -0.0362 C.ar 1 UNK -0.0324
18 C11 6.3134 0.3721 -1.0367 C.3 1 UNK -0.0245
19 C12 3.8314 -3.0398 -1.7395 C.3 1 UNK -0.0245
20 C13 -2.6384 -0.6673 -0.3245 C.ar 1 UNK 0.0357
21 C14 0.4421 3.3881 -0.1940 C.ar 1 UNK -0.0416
22 C15 -0.9307 3.3113 -0.3835 C.ar 1 UNK 0.0417
23 C16 -3.7819 -1.3752 0.0254 C.ar 1 UNK 0.1325
24 C17 -2.3542 -0.3898 -1.6562 C.ar 1 UNK -0.0498
25 C18 -4.6543 -1.8120 -0.9716 C.ar 1 UNK -0.0258
26 C19 -3.2267 -0.8267 -2.6530 C.ar 1 UNK -0.0610
27 C20 -4.3766 -1.5378 -2.3107 C.ar 1 UNK -0.0590
28 H 4.7143 -1.3729 0.1393 H 1 UNK 0.2034
29 H1 3.1360 -0.5951 1.8084 H 1 UNK 0.0521
30 H2 3.0487 0.9264 0.9279 H 1 UNK 0.0521
31 H3 2.4190 -1.7829 -0.1953 H 1 UNK 0.0830
32 H4 2.3156 -0.2612 -1.0605 H 1 UNK 0.0830
33 H5 4.6682 0.9918 0.1563 H 1 UNK 0.0812
34 H6 4.3478 0.9477 -1.5735 H 1 UNK 0.0812
35 H7 5.4782 -1.7347 -2.0531 H 1 UNK 0.0812
36 H8 3.9370 -1.1323 -2.6522 H 1 UNK 0.0812
37 H9 -0.8787 -1.0253 3.7422 H 1 UNK 0.0605
38 H10 -0.7947 0.5499 3.0390 H 1 UNK 0.0605
39 H11 2.1545 2.3798 0.4955 H 1 UNK 0.0637
40 H12 -2.6296 2.0881 -0.1801 H 1 UNK 0.0639
41 H13 6.8049 -0.1231 -0.2255 H 1 UNK 0.0281
42 H14 6.7087 1.3607 -1.1431 H 1 UNK 0.0281
43 H15 6.4764 -0.1765 -1.9408 H 1 UNK 0.0281
44 H16 4.3138 -3.5709 -0.9457 H 1 UNK 0.0281
45 H17 3.9739 -3.5670 -2.6596 H 1 UNK 0.0281
46 H18 2.7847 -2.9615 -1.5317 H 1 UNK 0.0281
47 H19 0.9531 4.2422 -0.4669 H 1 UNK 0.0633
48 H20 -1.5025 0.1365 -1.9063 H 1 UNK 0.0625
49 H21 -5.5053 -2.3381 -0.7184 H 1 UNK 0.0646
50 H22 -3.0213 -0.6237 -3.6438 H 1 UNK 0.0618
51 H23 -5.0220 -1.8611 -3.0482 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 22 1
2 2 23 1
3 3 13 2
4 4 7 1
5 4 9 1
6 4 13 am
7 5 8 1
8 5 10 1
9 5 11 1
10 6 14 2
11 6 15 1
12 7 8 1
13 9 12 ar
14 9 16 ar
15 10 18 1
16 11 19 1
17 12 14 1
18 12 17 ar
19 13 15 1
20 14 20 1
21 16 21 ar
22 17 22 ar
23 20 23 ar
24 20 24 ar
25 21 22 ar
26 23 25 ar
27 24 26 ar
28 25 27 ar
29 26 27 ar
30 5 28 1
31 7 29 1
32 7 30 1
33 8 31 1
34 8 32 1
35 10 33 1
36 10 34 1
37 11 35 1
38 11 36 1
39 15 37 1
40 15 38 1
41 16 39 1
42 17 40 1
43 18 41 1
44 18 42 1
45 18 43 1
46 19 44 1
47 19 45 1
48 19 46 1
49 21 47 1
50 24 48 1
51 25 49 1
52 26 50 1
53 27 51 1
@<TRIPOS>MOLECULE
FDBD00556
70 72 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6705 -3.8856 -1.0048 O.2 1 UNK -0.2694
2 O1 3.7575 -4.3407 -0.5504 O.co2 1 UNK -0.5479
3 O2 5.6744 1.9966 -0.4377 O.3 1 UNK -0.4914
4 O3 4.0370 2.6095 1.7220 O.3 1 UNK -0.4914
5 O4 2.4514 -3.8182 1.2432 O.co2 1 UNK -0.5479
6 O5 -5.6036 -0.1222 0.5184 O.3 1 UNK -0.4610
7 O6 -5.0192 -1.5199 -1.2190 O.2 1 UNK -0.2444
8 N 0.8279 -2.2866 -0.2085 N.am 1 UNK -0.2840
9 N1 -2.5706 -1.9419 -0.1692 N.4 1 UNK 0.2457
10 C 1.9609 -2.8703 -0.9296 C.3 1 UNK 0.0699
11 C1 2.8352 -1.8174 -1.6037 C.3 1 UNK -0.0033
12 C2 1.0982 -1.1573 0.6966 C.3 1 UNK 0.0409
13 C3 3.1591 -0.6567 -0.7036 C.ar 1 UNK -0.0369
14 C4 2.3218 -0.3401 0.3758 C.ar 1 UNK -0.0232
15 C5 -1.4825 -2.4140 0.6689 C.3 1 UNK 0.0531
16 C6 -0.4127 -2.9379 -0.2586 C.2 1 UNK 0.2643
17 C7 -3.4205 -1.0024 0.5527 C.3 1 UNK 0.0770
18 C8 4.2784 0.1440 -0.9730 C.ar 1 UNK -0.0127
19 C9 2.7213 -3.7117 0.0562 C.2 1 UNK 0.0625
20 C10 2.6343 0.7618 1.1863 C.ar 1 UNK -0.0114
21 C11 -2.7934 0.3997 0.6149 C.3 1 UNK 0.0048
22 C12 -1.9469 -3.5177 1.5967 C.3 1 UNK -0.0129
23 C13 4.5780 1.2372 -0.1612 C.ar 1 UNK 0.1618
24 C14 3.7573 1.5448 0.9199 C.ar 1 UNK 0.1618
25 C15 -2.5536 1.0712 -0.7447 C.3 1 UNK -0.0220
26 C16 -4.7514 -0.9345 -0.1777 C.2 1 UNK 0.3560
27 C17 -1.9951 2.4681 -0.6428 C.ar 1 UNK -0.0471
28 C18 -2.8590 3.5612 -0.5724 C.ar 1 UNK -0.0586
29 C19 -0.6147 2.6675 -0.6185 C.ar 1 UNK -0.0586
30 C20 5.4907 3.1044 -1.3172 C.3 1 UNK 0.0790
31 C21 3.1454 2.8552 2.8079 C.3 1 UNK 0.0790
32 C22 -6.9089 0.0331 -0.0474 C.3 1 UNK 0.0899
33 C23 -2.3425 4.8535 -0.4779 C.ar 1 UNK -0.0615
34 C24 -0.0983 3.9599 -0.5239 C.ar 1 UNK -0.0615
35 C25 -0.9624 5.0528 -0.4537 C.ar 1 UNK -0.0617
36 C26 -7.7228 0.9547 0.8358 C.3 1 UNK -0.0306
37 H -3.1329 -2.7396 -0.4656 H 1 UNK 0.2030
38 H1 -2.1726 -1.4634 -0.9773 H 1 UNK 0.2030
39 H2 1.6110 -3.4762 -1.7392 H 1 UNK 0.0565
40 H3 2.3196 -1.4471 -2.4651 H 1 UNK 0.0335
41 H4 3.7603 -2.2886 -1.8629 H 1 UNK 0.0335
42 H5 1.2150 -1.5494 1.6853 H 1 UNK 0.0514
43 H6 0.2672 -0.4920 0.5882 H 1 UNK 0.0514
44 H7 -1.1145 -1.6184 1.2826 H 1 UNK 0.0947
45 H8 -3.5445 -1.3392 1.5607 H 1 UNK 0.0969
46 H9 4.8848 -0.0776 -1.7781 H 1 UNK 0.0658
47 H10 2.0272 0.9952 1.9875 H 1 UNK 0.0659
48 H11 -1.8507 0.3185 1.1145 H 1 UNK 0.0329
49 H12 -3.4992 1.0173 1.1299 H 1 UNK 0.0329
50 H13 -2.3236 -4.3351 1.0181 H 1 UNK 0.0289
51 H14 -2.7212 -3.1453 2.2344 H 1 UNK 0.0289
52 H15 -1.1239 -3.8523 2.1930 H 1 UNK 0.0289
53 H16 -3.4862 1.1179 -1.2672 H 1 UNK 0.0315
54 H17 -1.8250 0.4808 -1.2600 H 1 UNK 0.0315
55 H18 -3.8803 3.4137 -0.5902 H 1 UNK 0.0620
56 H19 0.0245 1.8589 -0.6705 H 1 UNK 0.0620
57 H20 6.4227 3.6130 -1.4496 H 1 UNK 0.0660
58 H21 4.7732 3.7781 -0.8973 H 1 UNK 0.0660
59 H22 5.1383 2.7531 -2.2645 H 1 UNK 0.0660
60 H23 3.4769 3.7133 3.3544 H 1 UNK 0.0660
61 H24 3.1295 2.0039 3.4559 H 1 UNK 0.0660
62 H25 2.1610 3.0327 2.4280 H 1 UNK 0.0660
63 H26 -7.3890 -0.9212 -0.1089 H 1 UNK 0.0694
64 H27 -6.8298 0.4505 -1.0294 H 1 UNK 0.0694
65 H28 -2.9816 5.6621 -0.4259 H 1 UNK 0.0618
66 H29 0.9229 4.1075 -0.5058 H 1 UNK 0.0618
67 H30 -0.5803 6.0089 -0.3838 H 1 UNK 0.0618
68 H31 -7.7992 0.5334 1.8164 H 1 UNK 0.0262
69 H32 -8.7021 1.0731 0.4212 H 1 UNK 0.0262
70 H33 -7.2424 1.9090 0.8941 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 16 2
2 2 19 ar
3 3 23 1
4 3 30 1
5 4 24 1
6 4 31 1
7 5 19 ar
8 6 26 1
9 6 32 1
10 7 26 2
11 8 10 1
12 8 12 1
13 8 16 am
14 9 15 1
15 9 17 1
16 10 11 1
17 10 19 1
18 11 13 1
19 12 14 1
20 13 14 ar
21 13 18 ar
22 14 20 ar
23 15 16 1
24 15 22 1
25 17 21 1
26 17 26 1
27 18 23 ar
28 20 24 ar
29 21 25 1
30 23 24 ar
31 25 27 1
32 27 28 ar
33 27 29 ar
34 28 33 ar
35 29 34 ar
36 32 36 1
37 33 35 ar
38 34 35 ar
39 9 37 1
40 9 38 1
41 10 39 1
42 11 40 1
43 11 41 1
44 12 42 1
45 12 43 1
46 15 44 1
47 17 45 1
48 18 46 1
49 20 47 1
50 21 48 1
51 21 49 1
52 22 50 1
53 22 51 1
54 22 52 1
55 25 53 1
56 25 54 1
57 28 55 1
58 29 56 1
59 30 57 1
60 30 58 1
61 30 59 1
62 31 60 1
63 31 61 1
64 31 62 1
65 32 63 1
66 32 64 1
67 33 65 1
68 34 66 1
69 35 67 1
70 36 68 1
71 36 69 1
72 36 70 1
@<TRIPOS>MOLECULE
FDBD00557
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.2454 -2.3041 0.1576 O.3 1 UNK -0.5067
2 N -0.2315 0.2729 -0.5069 N.pl3 1 UNK -0.2883
3 N1 2.4254 2.0521 -0.4443 N.pl3 1 UNK -0.2324
4 N2 0.5801 3.2607 0.1156 N.2 1 UNK -0.0823
5 C 0.2260 1.3337 -1.3592 C.3 1 UNK 0.1196
6 C1 1.0795 2.2398 -0.5339 C.2 1 UNK 0.2988
7 C2 3.0108 3.0739 0.3697 C.3 1 UNK 0.1195
8 C3 1.7676 3.8735 0.7874 C.3 1 UNK 0.1672
9 C4 0.7076 -0.7762 -0.2439 C.ar 1 UNK 0.0345
10 C5 -1.6259 0.2016 -0.1788 C.ar 1 UNK 0.0379
11 C6 0.9200 -1.7495 -1.2045 C.ar 1 UNK -0.0401
12 C7 1.3809 -0.7919 0.9651 C.ar 1 UNK -0.0401
13 C8 -2.2543 -1.0306 -0.1733 C.ar 1 UNK 0.0012
14 C9 -2.3074 1.3664 0.1248 C.ar 1 UNK -0.0401
15 C10 2.5228 -2.8026 0.2649 C.ar 1 UNK -0.0503
16 C11 1.8349 -2.7707 -0.9481 C.ar 1 UNK -0.0571
17 C12 2.2957 -1.8132 1.2215 C.ar 1 UNK -0.0571
18 C13 -3.6101 -1.1005 0.1467 C.ar 1 UNK 0.1186
19 C14 -3.6632 1.2963 0.4447 C.ar 1 UNK -0.0566
20 C15 -4.3145 0.0630 0.4557 C.ar 1 UNK -0.0201
21 C16 3.5007 -3.8947 0.5392 C.3 1 UNK -0.0397
22 H -3.7720 -3.0856 -0.0500 H 1 UNK 0.2921
23 H1 2.9230 1.3206 -0.8762 H 1 UNK 0.2912
24 H2 -0.6106 1.8752 -1.7489 H 1 UNK 0.0592
25 H3 0.7834 0.9398 -2.1832 H 1 UNK 0.0592
26 H4 3.6948 3.6770 -0.1901 H 1 UNK 0.0765
27 H5 3.5899 2.7034 1.1896 H 1 UNK 0.0765
28 H6 1.6472 3.8298 1.8497 H 1 UNK 0.0829
29 H7 1.8702 4.8992 0.5004 H 1 UNK 0.0829
30 H8 0.4076 -1.7201 -2.0998 H 1 UNK 0.0636
31 H9 1.2082 -0.0568 1.6685 H 1 UNK 0.0636
32 H10 -1.7267 -1.8873 -0.4030 H 1 UNK 0.0673
33 H11 -1.8190 2.2755 0.1147 H 1 UNK 0.0636
34 H12 2.0029 -3.5027 -1.6559 H 1 UNK 0.0621
35 H13 2.8045 -1.8368 2.1190 H 1 UNK 0.0621
36 H14 -4.1845 2.1571 0.6733 H 1 UNK 0.0619
37 H15 -5.3176 0.0113 0.6925 H 1 UNK 0.0654
38 H16 3.5423 -4.5556 -0.3012 H 1 UNK 0.0278
39 H17 3.1925 -4.4399 1.4068 H 1 UNK 0.0278
40 H18 4.4690 -3.4721 0.7089 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 18 1
2 2 5 1
3 2 9 1
4 2 10 1
5 3 6 1
6 3 7 1
7 4 6 2
8 4 8 1
9 5 6 1
10 7 8 1
11 9 11 ar
12 9 12 ar
13 10 13 ar
14 10 14 ar
15 11 16 ar
16 12 17 ar
17 13 18 ar
18 14 19 ar
19 15 16 ar
20 15 17 ar
21 15 21 1
22 18 20 ar
23 19 20 ar
24 1 22 1
25 3 23 1
26 5 24 1
27 5 25 1
28 7 26 1
29 7 27 1
30 8 28 1
31 8 29 1
32 11 30 1
33 12 31 1
34 13 32 1
35 14 33 1
36 16 34 1
37 17 35 1
38 19 36 1
39 20 37 1
40 21 38 1
41 21 39 1
42 21 40 1
@<TRIPOS>MOLECULE
FDBD00558
37 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.0021 0.9599 1.7135 O.3 1 UNK -0.4398
2 O1 -0.0068 -2.4311 -0.5474 O.3 1 UNK -0.4549
3 O2 0.0091 3.0945 2.6090 O.2 1 UNK -0.2449
4 O3 4.6979 -2.8198 -0.2140 O.3 1 UNK -0.5066
5 O4 -4.7134 -2.7945 -0.2137 O.3 1 UNK -0.5066
6 C 0.0007 0.3357 0.3902 C.3 1 UNK 0.1963
7 C1 0.0043 1.5319 -0.5063 C.ar 1 UNK 0.0190
8 C2 1.2571 -0.5027 0.2617 C.ar 1 UNK 0.0474
9 C3 -1.2604 -0.4956 0.2611 C.ar 1 UNK 0.0474
10 C4 0.0074 2.6874 0.2541 C.ar 1 UNK 0.0667
11 C5 1.1756 -1.8169 -0.2123 C.ar 1 UNK 0.1395
12 C6 -1.1858 -1.8105 -0.2124 C.ar 1 UNK 0.1395
13 C7 0.0057 2.3307 1.6647 C.2 1 UNK 0.3411
14 C8 0.0050 1.6085 -1.8903 C.ar 1 UNK -0.0533
15 C9 2.5258 0.0142 0.5789 C.ar 1 UNK -0.0471
16 C10 -2.5263 0.0284 0.5775 C.ar 1 UNK -0.0471
17 C11 0.0115 3.9515 -0.3060 C.ar 1 UNK -0.0474
18 C12 2.3287 -2.5918 -0.3762 C.ar 1 UNK 0.0226
19 C13 -2.3432 -2.5793 -0.3758 C.ar 1 UNK 0.0226
20 C14 0.0091 2.8732 -2.4859 C.ar 1 UNK -0.0613
21 C15 3.6759 -0.7614 0.4221 C.ar 1 UNK -0.0195
22 C16 -3.6806 -0.7411 0.4209 C.ar 1 UNK -0.0195
23 C17 0.0124 4.0369 -1.6985 C.ar 1 UNK -0.0610
24 C18 3.5773 -2.0638 -0.0574 C.ar 1 UNK 0.1204
25 C19 -3.5890 -2.0445 -0.0576 C.ar 1 UNK 0.1204
26 H 4.6301 -3.6967 -0.5370 H 1 UNK 0.2921
27 H1 -4.6502 -3.6720 -0.5360 H 1 UNK 0.2921
28 H2 0.0026 0.7527 -2.4670 H 1 UNK 0.0622
29 H3 2.6078 0.9803 0.9325 H 1 UNK 0.0624
30 H4 -2.6032 0.9952 0.9303 H 1 UNK 0.0624
31 H5 0.0138 4.7989 0.2831 H 1 UNK 0.0626
32 H6 2.2539 -3.5568 -0.7341 H 1 UNK 0.0691
33 H7 -2.2736 -3.5450 -0.7330 H 1 UNK 0.0691
34 H8 0.0097 2.9530 -3.5148 H 1 UNK 0.0618
35 H9 4.5996 -0.3686 0.6619 H 1 UNK 0.0654
36 H10 -4.6022 -0.3431 0.6601 H 1 UNK 0.0654
37 H11 0.0155 4.9628 -2.1542 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 1
2 1 13 1
3 2 11 1
4 2 12 1
5 3 13 2
6 4 24 1
7 5 25 1
8 6 7 1
9 6 8 1
10 6 9 1
11 7 10 ar
12 7 14 ar
13 8 11 ar
14 8 15 ar
15 9 12 ar
16 9 16 ar
17 10 13 1
18 10 17 ar
19 11 18 ar
20 12 19 ar
21 14 20 ar
22 15 21 ar
23 16 22 ar
24 17 23 ar
25 18 24 ar
26 19 25 ar
27 20 23 ar
28 21 24 ar
29 22 25 ar
30 4 26 1
31 5 27 1
32 14 28 1
33 15 29 1
34 16 30 1
35 17 31 1
36 18 32 1
37 19 33 1
38 20 34 1
39 21 35 1
40 22 36 1
41 23 37 1
@<TRIPOS>MOLECULE
FDBD00559
68 72 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.2517 0.7313 -0.2023 O.3 1 UNK -0.3431
2 O1 4.4607 1.2284 -0.9096 O.3 1 UNK -0.3454
3 O2 3.0581 -1.6787 1.0634 O.3 1 UNK -0.3806
4 O3 5.9337 3.3192 0.4251 O.3 1 UNK -0.3836
5 O4 -0.4387 1.5169 -1.3966 O.3 1 UNK -0.5057
6 O5 -1.3930 -3.4227 0.8730 O.3 1 UNK -0.5057
7 O6 4.2652 -3.5777 -1.3334 O.2 1 UNK -0.2946
8 O7 -2.8852 2.0391 -1.0702 O.2 1 UNK -0.2864
9 O8 -3.8031 -2.7393 1.1370 O.2 1 UNK -0.2865
10 O9 -5.3454 2.7178 -0.8335 O.3 1 UNK -0.4944
11 N 3.6875 4.2360 1.9354 N.4 1 UNK 0.2228
12 C 1.7316 -0.1993 -1.1496 C.3 1 UNK 0.0934
13 C1 2.6223 -2.3404 -0.1175 C.3 1 UNK 0.1300
14 C2 2.6925 -1.3827 -1.3090 C.3 1 UNK 0.0140
15 C3 1.2055 -2.8957 0.0612 C.3 1 UNK 0.0122
16 C4 0.3545 -0.6091 -0.6900 C.ar 1 UNK 0.0302
17 C5 0.1156 -1.8594 -0.0944 C.ar 1 UNK 0.0070
18 C6 3.1080 1.6822 -0.8285 C.3 1 UNK 0.1655
19 C7 3.0183 3.0196 -0.0911 C.3 1 UNK 0.0439
20 C8 3.6919 2.9280 1.2829 C.3 1 UNK 0.0093
21 C9 5.1209 2.3859 1.1386 C.3 1 UNK 0.1234
22 C10 5.0964 1.0596 0.3645 C.3 1 UNK 0.0900
23 C11 -0.7078 0.3005 -0.8319 C.ar 1 UNK 0.1345
24 C12 3.5856 -3.4765 -0.3132 C.2 1 UNK 0.1620
25 C13 -1.1848 -2.1871 0.3249 C.ar 1 UNK 0.1322
26 C14 -1.9979 -0.0318 -0.4033 C.ar 1 UNK 0.0784
27 C15 -2.2367 -1.2766 0.1737 C.ar 1 UNK 0.0782
28 C16 6.4966 0.5151 0.1023 C.3 1 UNK -0.0359
29 C17 3.6801 -4.4831 0.8013 C.3 1 UNK -0.0032
30 C18 -3.0967 0.9419 -0.5688 C.2 1 UNK 0.2016
31 C19 -3.5938 -1.6458 0.6265 C.2 1 UNK 0.1982
32 C20 -4.4553 0.5723 -0.1221 C.ar 1 UNK 0.0748
33 C21 -4.6954 -0.6767 0.4543 C.ar 1 UNK 0.0367
34 C22 -5.5073 1.4826 -0.2792 C.ar 1 UNK 0.1316
35 C23 -5.9874 -1.0158 0.8734 C.ar 1 UNK -0.0500
36 C24 -6.7934 1.1407 0.1395 C.ar 1 UNK -0.0192
37 C25 -7.0331 -0.1058 0.7147 C.ar 1 UNK -0.0576
38 C26 -5.0220 3.7871 0.0524 C.3 1 UNK 0.0788
39 H 2.4727 -0.9276 1.2479 H 1 UNK 0.2108
40 H1 5.9564 4.1616 0.9055 H 1 UNK 0.2102
41 H2 0.4317 1.7208 -1.6774 H 1 UNK 0.2922
42 H3 -0.6774 -4.0202 0.9669 H 1 UNK 0.2922
43 H4 2.7278 4.5715 2.0180 H 1 UNK 0.1998
44 H5 4.2315 4.8954 1.3789 H 1 UNK 0.1998
45 H6 4.1002 4.1538 2.8646 H 1 UNK 0.1998
46 H7 1.6432 0.2402 -2.1212 H 1 UNK 0.0649
47 H8 3.6913 -1.0082 -1.3932 H 1 UNK 0.0326
48 H9 2.4079 -1.9245 -2.1867 H 1 UNK 0.0326
49 H10 1.1307 -3.3183 1.0414 H 1 UNK 0.0347
50 H11 1.0568 -3.6204 -0.7119 H 1 UNK 0.0347
51 H12 2.7736 1.8114 -1.8367 H 1 UNK 0.0912
52 H13 1.9888 3.2803 0.0393 H 1 UNK 0.0370
53 H14 3.5201 3.7660 -0.6708 H 1 UNK 0.0370
54 H15 3.1398 2.2482 1.8977 H 1 UNK 0.0878
55 H16 5.5272 2.2323 2.1165 H 1 UNK 0.0676
56 H17 4.5549 0.3707 0.9786 H 1 UNK 0.0622
57 H18 7.0380 1.2041 -0.5118 H 1 UNK 0.0255
58 H19 6.4246 -0.4281 -0.3978 H 1 UNK 0.0255
59 H20 7.0096 0.3873 1.0326 H 1 UNK 0.0255
60 H21 4.3948 -5.2361 0.5422 H 1 UNK 0.0307
61 H22 2.7233 -4.9370 0.9540 H 1 UNK 0.0307
62 H23 3.9894 -3.9920 1.7002 H 1 UNK 0.0307
63 H24 -6.1663 -1.9385 1.2996 H 1 UNK 0.0625
64 H25 -7.5686 1.8120 0.0231 H 1 UNK 0.0654
65 H26 -7.9854 -0.3562 1.0237 H 1 UNK 0.0619
66 H27 -4.9232 4.6949 -0.5054 H 1 UNK 0.0660
67 H28 -4.0993 3.5717 0.5496 H 1 UNK 0.0660
68 H29 -5.8008 3.8972 0.7778 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 12 1
2 1 18 1
3 2 18 1
4 2 22 1
5 3 13 1
6 4 21 1
7 5 23 1
8 6 25 1
9 7 24 2
10 8 30 2
11 9 31 2
12 10 34 1
13 10 38 1
14 11 20 1
15 12 14 1
16 12 16 1
17 13 14 1
18 13 15 1
19 13 24 1
20 15 17 1
21 16 17 ar
22 16 23 ar
23 17 25 ar
24 18 19 1
25 19 20 1
26 20 21 1
27 21 22 1
28 22 28 1
29 23 26 ar
30 24 29 1
31 25 27 ar
32 26 27 ar
33 26 30 1
34 27 31 1
35 30 32 1
36 31 33 1
37 32 33 ar
38 32 34 ar
39 33 35 ar
40 34 36 ar
41 35 37 ar
42 36 37 ar
43 3 39 1
44 4 40 1
45 5 41 1
46 6 42 1
47 11 43 1
48 11 44 1
49 11 45 1
50 12 46 1
51 14 47 1
52 14 48 1
53 15 49 1
54 15 50 1
55 18 51 1
56 19 52 1
57 19 53 1
58 20 54 1
59 21 55 1
60 22 56 1
61 28 57 1
62 28 58 1
63 28 59 1
64 29 60 1
65 29 61 1
66 29 62 1
67 35 63 1
68 36 64 1
69 37 65 1
70 38 66 1
71 38 67 1
72 38 68 1
@<TRIPOS>MOLECULE
FDBD00560
31 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -2.5979 2.9547 0.0275 Cl 1 UNK -0.0815
2 S -4.3876 0.2607 0.0070 S.O2 1 UNK 0.0574
3 O 4.2460 0.0886 -0.9667 O.2 1 UNK -0.4662
4 O1 -4.8763 -0.9877 0.5703 O.2 1 UNK -0.1532
5 O2 -4.8239 1.5312 0.5643 O.2 1 UNK -0.1532
6 O3 -0.7623 -3.3535 0.6945 O.co2 1 UNK -0.5446
7 O4 1.1084 -2.6916 -0.4139 O.co2 1 UNK -0.5446
8 N 1.5602 0.0029 0.0910 N.pl3 1 UNK -0.3362
9 N1 -4.6831 0.2647 -1.6747 N.3 1 UNK -0.2035
10 C 0.1490 0.0623 0.0712 C.ar 1 UNK 0.0379
11 C1 -2.6358 0.2221 0.0318 C.ar 1 UNK 0.1239
12 C2 -0.6166 -1.1037 0.0626 C.ar 1 UNK 0.0201
13 C3 -2.0089 -1.0238 0.0429 C.ar 1 UNK -0.0233
14 C4 2.3845 1.1702 0.1004 C.3 1 UNK 0.0673
15 C5 -0.4779 1.3084 0.0602 C.ar 1 UNK -0.0200
16 C6 -1.8704 1.3883 0.0405 C.ar 1 UNK 0.0690
17 C7 3.8493 0.8225 0.0858 C.ar 1 UNK 0.1217
18 C8 0.0082 -2.4205 0.0736 C.2 1 UNK 0.0735
19 C9 4.8556 1.1107 0.9398 C.ar 1 UNK -0.0192
20 C10 6.0013 0.5011 0.3752 C.ar 1 UNK -0.0236
21 C11 5.5782 -0.1077 -0.7833 C.ar 1 UNK 0.0921
22 H 1.9945 -0.8806 0.0987 H 1 UNK 0.1465
23 H1 -5.6889 0.2866 -1.8431 H 1 UNK 0.1442
24 H2 -4.2868 -0.5777 -2.0915 H 1 UNK 0.1442
25 H3 -2.5752 -1.8865 0.0365 H 1 UNK 0.0644
26 H4 2.1721 1.7367 0.9829 H 1 UNK 0.0542
27 H5 2.1689 1.7358 -0.7819 H 1 UNK 0.0542
28 H6 0.0885 2.1711 0.0666 H 1 UNK 0.0651
29 H7 4.8008 1.6567 1.8138 H 1 UNK 0.0652
30 H8 6.9605 0.5113 0.7559 H 1 UNK 0.0649
31 H9 6.1876 -0.6396 -1.4242 H 1 UNK 0.1029
@<TRIPOS>BOND
1 1 16 1
2 2 4 2
3 2 5 2
4 2 9 1
5 2 11 1
6 3 17 ar
7 3 21 ar
8 6 18 ar
9 7 18 ar
10 8 10 1
11 8 14 1
12 10 12 ar
13 10 15 ar
14 11 13 ar
15 11 16 ar
16 12 13 ar
17 12 18 1
18 14 17 1
19 15 16 ar
20 17 19 ar
21 19 20 ar
22 20 21 ar
23 8 22 1
24 9 23 1
25 9 24 1
26 13 25 1
27 14 26 1
28 14 27 1
29 15 28 1
30 19 29 1
31 20 30 1
32 21 31 1
@<TRIPOS>MOLECULE
FDBD00561
94 101 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.3765 1.6080 -1.3125 O.3 1 UNK -0.2988
2 O1 -1.9349 1.2823 0.9482 O.3 1 UNK -0.3481
3 O2 -6.3213 1.0626 0.9424 O.2 1 UNK -0.2735
4 O3 -2.7674 -1.5082 -2.1688 O.2 1 UNK -0.2704
5 O4 1.6298 1.0444 -1.8637 O.2 1 UNK -0.2749
6 N -4.6103 2.4415 0.2639 N.am 1 UNK -0.2900
7 N1 -3.1739 0.3230 -0.7621 N.am 1 UNK -0.2335
8 N2 -0.1177 -0.3779 -1.2742 N.am 1 UNK -0.2796
9 N3 3.8371 -2.6409 -0.8505 N.4 1 UNK 0.2390
10 N4 8.9537 -0.1552 1.1174 N.4 1 UNK 0.2296
11 C -3.3827 2.6789 -0.4813 C.3 1 UNK 0.0987
12 C1 -2.4414 1.4938 -0.3625 C.3 1 UNK 0.2691
13 C2 -2.9047 4.0392 0.0254 C.3 1 UNK -0.0261
14 C3 -4.4897 0.0073 -0.2149 C.3 1 UNK 0.1076
15 C4 -5.1190 3.6717 0.8507 C.3 1 UNK 0.0154
16 C5 -4.2257 4.7659 0.2781 C.3 1 UNK -0.0352
17 C6 -1.1822 0.3289 -1.9311 C.3 1 UNK 0.2150
18 C7 -5.2312 1.2144 0.3852 C.2 1 UNK 0.2367
19 C8 -2.4678 -0.4281 -1.6843 C.2 1 UNK 0.2707
20 C9 -4.3816 -1.0994 0.8337 C.3 1 UNK -0.0227
21 C10 -0.9012 0.5194 -3.4100 C.3 1 UNK -0.0096
22 C11 2.1066 -0.8634 -0.5109 C.3 1 UNK 0.0940
23 C12 4.9358 -1.6728 -0.5856 C.3 1 UNK 0.0014
24 C13 1.2057 0.0414 -1.2957 C.2 1 UNK 0.2274
25 C14 -5.6838 -1.8321 1.0006 C.3 1 UNK -0.0389
26 C15 2.6807 -1.9457 -1.4348 C.3 1 UNK -0.0167
27 C16 4.4767 -0.3244 0.0444 C.2 1 UNK -0.0216
28 C17 6.1611 -2.3546 0.1238 C.3 1 UNK 0.0025
29 C18 3.1722 0.0035 0.0959 C.2 1 UNK -0.0625
30 C19 5.5291 0.5971 0.5365 C.3 1 UNK -0.0063
31 C20 7.1799 -1.3389 0.4964 C.3 1 UNK 0.0130
32 C21 6.7907 0.0045 0.6883 C.3 1 UNK 0.0165
33 C22 3.4411 -3.4502 0.3023 C.3 1 UNK -0.0425
34 C23 -6.6077 -1.3837 1.9357 C.3 1 UNK -0.0501
35 C24 -5.9477 -2.9483 0.2172 C.3 1 UNK -0.0501
36 C25 7.8997 0.7323 1.0894 C.3 1 UNK -0.0188
37 C26 8.5262 -1.4159 0.7628 C.3 1 UNK -0.0298
38 C27 5.4320 1.9660 0.8212 C.3 1 UNK -0.0457
39 C28 7.8166 2.0952 1.3764 C.3 1 UNK -0.0094
40 C29 -7.8160 -2.0632 2.0906 C.3 1 UNK -0.0528
41 C30 -7.1562 -3.6278 0.3720 C.3 1 UNK -0.0528
42 C31 6.5562 2.6946 1.2358 C.3 1 UNK -0.0474
43 C32 -8.0902 -3.1851 1.3086 C.3 1 UNK -0.0530
44 H -1.3444 0.5128 0.9464 H 1 UNK 0.2145
45 H1 -0.3381 -1.2023 -0.7833 H 1 UNK 0.1519
46 H2 4.2126 -3.3125 -1.5201 H 1 UNK 0.2037
47 H3 9.3439 -0.1847 2.0593 H 1 UNK 0.2016
48 H4 9.6648 0.1529 0.4543 H 1 UNK 0.2016
49 H5 -3.4859 2.7408 -1.5445 H 1 UNK 0.0572
50 H6 -2.3178 4.5448 -0.7127 H 1 UNK 0.0286
51 H7 -2.2725 3.9811 0.8867 H 1 UNK 0.0286
52 H8 -5.0730 -0.3220 -1.0493 H 1 UNK 0.0598
53 H9 -5.0432 3.6414 1.9176 H 1 UNK 0.0465
54 H10 -6.1529 3.8320 0.6267 H 1 UNK 0.0465
55 H11 -4.6305 5.1545 -0.6329 H 1 UNK 0.0281
56 H12 -4.1238 5.6089 0.9292 H 1 UNK 0.0281
57 H13 -4.1055 -0.6638 1.7712 H 1 UNK 0.0291
58 H14 -3.6426 -1.8003 0.5059 H 1 UNK 0.0291
59 H15 0.0152 1.0581 -3.5324 H 1 UNK 0.0279
60 H16 -1.7017 1.0711 -3.8570 H 1 UNK 0.0279
61 H17 -0.8190 -0.4366 -3.8835 H 1 UNK 0.0279
62 H18 1.5850 -1.3775 0.2692 H 1 UNK 0.0490
63 H19 5.2944 -1.3633 -1.5451 H 1 UNK 0.0901
64 H20 -6.5924 -2.3780 1.1467 H 1 UNK 0.0301
65 H21 1.9147 -2.6655 -1.6349 H 1 UNK 0.0825
66 H22 3.0146 -1.4614 -2.3286 H 1 UNK 0.0825
67 H23 6.6016 -3.0669 -0.5422 H 1 UNK 0.0328
68 H24 5.8183 -2.8422 1.0124 H 1 UNK 0.0328
69 H25 2.8955 0.8787 0.5675 H 1 UNK 0.0583
70 H26 4.6047 1.1128 0.6931 H 1 UNK 0.0352
71 H27 7.0942 -2.3384 0.1241 H 1 UNK 0.0359
72 H28 5.7546 0.0266 0.4222 H 1 UNK 0.0366
73 H29 3.0320 -2.8153 1.0602 H 1 UNK 0.0778
74 H30 4.2971 -3.9621 0.6897 H 1 UNK 0.0778
75 H31 2.7045 -4.1651 0.0001 H 1 UNK 0.0778
76 H32 -6.8498 -0.3747 1.6744 H 1 UNK 0.0268
77 H33 -6.1120 -1.5380 2.8713 H 1 UNK 0.0268
78 H34 -5.1671 -3.6545 0.4092 H 1 UNK 0.0268
79 H35 -6.0094 -2.5499 -0.7739 H 1 UNK 0.0268
80 H36 8.3542 1.6522 1.3927 H 1 UNK 0.0853
81 H37 8.7004 -2.0998 1.5670 H 1 UNK 0.0817
82 H38 9.0597 -1.7657 -0.0962 H 1 UNK 0.0817
83 H39 4.7011 2.0654 1.5963 H 1 UNK 0.0271
84 H40 5.2121 2.3924 -0.1352 H 1 UNK 0.0271
85 H41 8.4927 2.6056 0.7228 H 1 UNK 0.0320
86 H42 8.0517 2.1774 2.4170 H 1 UNK 0.0320
87 H43 -8.5952 -1.3553 1.8993 H 1 UNK 0.0265
88 H44 -7.7478 -2.4639 3.0804 H 1 UNK 0.0265
89 H45 -6.9122 -4.6366 0.6321 H 1 UNK 0.0265
90 H46 -7.6504 -3.4668 -0.5633 H 1 UNK 0.0265
91 H47 6.3111 3.1060 2.1927 H 1 UNK 0.0267
92 H48 6.7122 3.3583 0.4111 H 1 UNK 0.0267
93 H49 -8.9908 -2.9740 0.7707 H 1 UNK 0.0265
94 H50 -8.1188 -3.9815 2.0227 H 1 UNK 0.0265
@<TRIPOS>BOND
1 1 12 1
2 1 17 1
3 2 12 1
4 3 18 2
5 4 19 2
6 5 24 2
7 6 11 1
8 6 15 1
9 6 18 am
10 7 12 1
11 7 14 1
12 7 19 am
13 8 17 1
14 8 24 am
15 9 23 1
16 9 26 1
17 9 33 1
18 10 36 1
19 10 37 1
20 11 12 1
21 11 13 1
22 13 16 1
23 14 18 1
24 14 20 1
25 15 16 1
26 17 19 1
27 17 21 1
28 20 25 1
29 22 24 1
30 22 26 1
31 22 29 1
32 23 27 1
33 23 28 1
34 25 34 1
35 25 35 1
36 27 29 2
37 27 30 1
38 28 31 1
39 30 32 1
40 30 38 1
41 31 32 1
42 31 37 1
43 32 36 1
44 34 40 1
45 35 41 1
46 36 39 1
47 38 42 1
48 39 42 1
49 40 43 1
50 41 43 1
51 2 44 1
52 8 45 1
53 9 46 1
54 10 47 1
55 10 48 1
56 11 49 1
57 13 50 1
58 13 51 1
59 14 52 1
60 15 53 1
61 15 54 1
62 16 55 1
63 16 56 1
64 20 57 1
65 20 58 1
66 21 59 1
67 21 60 1
68 21 61 1
69 22 62 1
70 23 63 1
71 25 64 1
72 26 65 1
73 26 66 1
74 28 67 1
75 28 68 1
76 29 69 1
77 30 70 1
78 31 71 1
79 32 72 1
80 33 73 1
81 33 74 1
82 33 75 1
83 34 76 1
84 34 77 1
85 35 78 1
86 35 79 1
87 36 80 1
88 37 81 1
89 37 82 1
90 38 83 1
91 38 84 1
92 39 85 1
93 39 86 1
94 40 87 1
95 40 88 1
96 41 89 1
97 41 90 1
98 42 91 1
99 42 92 1
100 43 93 1
101 43 94 1
@<TRIPOS>MOLECULE
FDBD00562
24 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.0403 -3.4421 0.0714 Cl 1 UNK -0.0801
2 S -1.0712 2.9591 -0.2754 S.2 1 UNK 0.1166
3 N 3.1169 -0.6319 -0.7893 N.pl3 1 UNK -0.2350
4 N1 0.9068 -1.1567 -0.3536 N.pl3 1 UNK -0.2030
5 N2 2.1241 0.3975 0.9727 N.2 1 UNK -0.1140
6 N3 -0.0781 1.6305 -0.3552 N.ar 1 UNK -0.1874
7 N4 -2.5413 2.2337 -0.0096 N.ar 1 UNK -0.1907
8 C 4.1957 0.1781 -0.3118 C.3 1 UNK 0.0920
9 C1 3.5344 0.8829 0.8795 C.3 1 UNK 0.1328
10 C2 2.0063 -0.4510 -0.0206 C.cat 1 UNK 0.3695
11 C3 -0.4385 -0.7955 -0.1666 C.ar 1 UNK 0.1382
12 C4 -0.8619 0.5552 -0.1756 C.ar 1 UNK 0.1375
13 C5 -2.3142 0.9109 0.0282 C.ar 1 UNK 0.1032
14 C6 -1.4458 -1.7530 0.0410 C.ar 1 UNK 0.0795
15 C7 -3.2856 -0.0982 0.2330 C.ar 1 UNK -0.0319
16 C8 -2.8074 -1.4196 0.2321 C.ar 1 UNK -0.0381
17 H 3.1697 -1.2357 -1.5651 H 1 UNK 0.2445
18 H1 1.0654 -2.0303 -0.7790 H 1 UNK 0.2513
19 H2 4.5174 0.8795 -1.0531 H 1 UNK 0.0665
20 H3 5.0797 -0.3706 -0.0620 H 1 UNK 0.0665
21 H4 4.0610 0.6463 1.7804 H 1 UNK 0.0723
22 H5 3.5560 1.9441 0.7447 H 1 UNK 0.0723
23 H6 -4.2837 0.1230 0.3743 H 1 UNK 0.0640
24 H7 -3.4835 -2.1855 0.3782 H 1 UNK 0.0634
@<TRIPOS>BOND
1 1 14 1
2 2 6 ar
3 2 7 ar
4 3 8 1
5 3 10 1
6 4 10 1
7 4 11 1
8 5 9 1
9 5 10 2
10 6 12 ar
11 7 13 ar
12 8 9 1
13 11 12 ar
14 11 14 ar
15 12 13 ar
16 13 15 ar
17 14 16 ar
18 15 16 ar
19 3 17 1
20 4 18 1
21 8 19 1
22 8 20 1
23 9 21 1
24 9 22 1
25 15 23 1
26 16 24 1
@<TRIPOS>MOLECULE
FDBD00563
24 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.1954 -0.5341 0.0000 O.2 1 UNK -0.4331
2 O1 4.6583 -2.2743 0.0007 O.2 1 UNK -0.2736
3 O2 3.6417 2.2009 -0.0003 O.2 1 UNK -0.2504
4 O3 -5.6715 -0.1748 0.0007 O.2 1 UNK -0.3937
5 O4 -4.3840 -1.9581 -0.0009 O.2 1 UNK -0.1269
6 N 2.3186 0.2604 0.0000 N.am 1 UNK -0.1678
7 N1 4.5207 0.0464 -0.0001 N.am 1 UNK -0.2373
8 N2 1.1101 0.8415 0.0003 N.2 1 UNK -0.1802
9 N3 -4.5196 -0.6995 0.0001 N.4 1 UNK 0.0427
10 C 2.5006 -1.1629 -0.0002 C.3 1 UNK 0.1159
11 C1 4.0160 -1.2334 -0.0004 C.2 1 UNK 0.2399
12 C2 3.5079 0.9850 -0.0002 C.2 1 UNK 0.3284
13 C3 -1.2587 0.4310 0.0002 C.ar 1 UNK 0.1501
14 C4 0.1288 -0.0022 0.0004 C.2 1 UNK 0.0882
15 C5 -1.7922 1.6770 0.0002 C.ar 1 UNK -0.0125
16 C6 -3.3876 0.1176 -0.0003 C.ar 1 UNK 0.2756
17 C7 -3.1936 1.4794 -0.0002 C.ar 1 UNK 0.0084
18 H -6.4342 -0.7191 0.0010 H 1 UNK 0.3293
19 H1 5.4806 0.2650 0.0002 H 1 UNK 0.1592
20 H2 2.0816 -1.6169 -0.8739 H 1 UNK 0.0582
21 H3 2.0251 -1.6786 0.8078 H 1 UNK 0.0582
22 H4 0.3376 -1.0129 0.0006 H 1 UNK 0.0883
23 H5 -1.2856 2.5761 0.0004 H 1 UNK 0.0656
24 H6 -3.9228 2.2097 -0.0004 H 1 UNK 0.0673
@<TRIPOS>BOND
1 1 13 ar
2 1 16 ar
3 2 11 2
4 3 12 2
5 4 9 1
6 5 9 2
7 6 8 1
8 6 10 1
9 6 12 am
10 7 11 am
11 7 12 am
12 8 14 2
13 9 16 1
14 10 11 1
15 13 14 1
16 13 15 ar
17 15 17 ar
18 16 17 ar
19 4 18 1
20 7 19 1
21 10 20 1
22 10 21 1
23 14 22 1
24 15 23 1
25 17 24 1
@<TRIPOS>MOLECULE
FDBD00564
74 78 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br -4.4666 -3.3234 -1.9295 Br 1 UNK -0.0826
2 O 1.2001 0.3760 -1.7363 O.3 1 UNK -0.3707
3 O1 -2.8608 1.1987 0.2475 O.3 1 UNK -0.4638
4 O2 -4.5286 2.1180 1.5411 O.2 1 UNK -0.2503
5 N 1.5813 3.0392 -0.5872 N.4 1 UNK 0.2376
6 N1 5.5599 -1.3782 0.3669 N.4 1 UNK 0.2356
7 N2 -6.9783 -1.1313 0.5318 N.4 1 UNK 0.2284
8 C 1.3633 0.5354 -0.3191 C.3 1 UNK 0.1151
9 C1 2.2686 1.8253 -0.0769 C.3 1 UNK 0.0093
10 C2 -0.0226 0.7368 0.3153 C.3 1 UNK -0.0074
11 C3 -0.6646 2.0477 -0.1529 C.3 1 UNK 0.0362
12 C4 3.7201 1.6601 -0.6784 C.3 1 UNK 0.0011
13 C5 2.0752 -0.7133 0.1804 C.3 1 UNK 0.0018
14 C6 0.2828 3.2292 0.0835 C.3 1 UNK -0.0257
15 C7 3.4764 -0.6963 0.1502 C.3 1 UNK 0.0155
16 C8 4.3178 0.3654 -0.2400 C.3 1 UNK 0.0126
17 C9 -1.9977 2.2751 0.5601 C.3 1 UNK 0.1002
18 C10 4.2507 -1.7758 0.5314 C.3 1 UNK -0.0174
19 C11 2.3809 4.2575 -0.4285 C.3 1 UNK -0.0427
20 C12 1.4836 -1.9102 0.6060 C.3 1 UNK -0.0467
21 C13 5.6110 -0.0813 -0.1023 C.3 1 UNK -0.0283
22 C14 3.6715 -2.9652 0.9712 C.3 1 UNK -0.0094
23 C15 2.2683 -3.0069 0.9978 C.3 1 UNK -0.0476
24 C16 0.4308 -0.7757 -2.0336 C.3 1 UNK 0.0374
25 C17 6.7240 -2.1916 0.6427 C.3 1 UNK -0.0428
26 C18 -4.1059 1.2399 0.8051 C.2 1 UNK 0.3154
27 C19 -4.9094 0.0582 0.4021 C.3 1 UNK 0.0972
28 C20 -4.3649 -0.8898 -0.4303 C.3 1 UNK -0.0178
29 C21 -6.1919 -0.0819 0.8606 C.3 1 UNK -0.0204
30 C22 -5.1432 -1.9841 -0.7909 C.3 1 UNK 0.0556
31 C23 -6.4320 -2.0575 -0.2877 C.3 1 UNK -0.0209
32 H 1.4414 2.8821 -1.5853 H 1 UNK 0.2034
33 H1 6.3308 -2.0112 0.5801 H 1 UNK 0.2033
34 H2 -7.8113 -0.7631 0.0726 H 1 UNK 0.2014
35 H3 -7.1606 -1.6190 1.4089 H 1 UNK 0.2014
36 H4 2.4032 1.9413 0.9782 H 1 UNK 0.0880
37 H5 0.0816 0.7606 1.3799 H 1 UNK 0.0301
38 H6 -0.6527 -0.0740 0.0145 H 1 UNK 0.0301
39 H7 -0.8518 1.9746 -1.2039 H 1 UNK 0.0387
40 H8 4.3366 2.4663 -0.3394 H 1 UNK 0.0325
41 H9 3.6576 1.6707 -1.7465 H 1 UNK 0.0325
42 H10 1.1043 -0.5239 0.5883 H 1 UNK 0.0335
43 H11 -0.1744 4.1195 -0.2950 H 1 UNK 0.0818
44 H12 0.4623 3.3031 1.1357 H 1 UNK 0.0818
45 H13 2.4477 -0.4343 0.0157 H 1 UNK 0.0364
46 H14 4.5797 1.3302 -0.6214 H 1 UNK 0.0359
47 H15 -1.8395 2.3161 1.6176 H 1 UNK 0.0702
48 H16 -2.4323 3.1993 0.2409 H 1 UNK 0.0702
49 H17 4.3692 -2.7737 0.8989 H 1 UNK 0.0854
50 H18 2.5423 4.4451 0.6125 H 1 UNK 0.0778
51 H19 1.8604 5.0850 -0.8636 H 1 UNK 0.0778
52 H20 3.3237 4.1317 -0.9186 H 1 UNK 0.0778
53 H21 0.8689 -2.2493 -0.2015 H 1 UNK 0.0269
54 H22 1.0068 -1.6242 1.5202 H 1 UNK 0.0269
55 H23 6.1080 -0.0559 -1.0495 H 1 UNK 0.0817
56 H24 6.1521 0.5422 0.5785 H 1 UNK 0.0817
57 H25 4.0210 -3.1486 1.9658 H 1 UNK 0.0320
58 H26 3.9630 -3.7039 0.2541 H 1 UNK 0.0320
59 H27 1.9809 -3.8216 0.3665 H 1 UNK 0.0267
60 H28 2.0652 -3.0651 2.0467 H 1 UNK 0.0267
61 H29 0.3251 -0.8700 -3.0942 H 1 UNK 0.0524
62 H30 -0.5365 -0.6839 -1.5855 H 1 UNK 0.0524
63 H31 0.9227 -1.6431 -1.6457 H 1 UNK 0.0524
64 H32 7.6099 -1.6181 0.4658 H 1 UNK 0.0778
65 H33 6.7201 -3.0487 0.0021 H 1 UNK 0.0778
66 H34 6.7030 -2.5096 1.6641 H 1 UNK 0.0778
67 H35 -5.1225 -0.9803 0.2572 H 1 UNK 0.0467
68 H36 -3.4904 -1.2706 0.0546 H 1 UNK 0.0287
69 H37 -4.2052 -0.3683 -1.3508 H 1 UNK 0.0287
70 H38 -6.1250 -0.0861 1.9285 H 1 UNK 0.0822
71 H39 -6.6883 0.7239 0.3614 H 1 UNK 0.0822
72 H40 -4.7593 -2.7699 -1.4073 H 1 UNK 0.0471
73 H41 -7.0745 -2.1037 -1.1420 H 1 UNK 0.0825
74 H42 -6.3429 -2.8904 0.3781 H 1 UNK 0.0825
@<TRIPOS>BOND
1 1 30 1
2 2 8 1
3 2 24 1
4 3 17 1
5 3 26 1
6 4 26 2
7 5 9 1
8 5 14 1
9 5 19 1
10 6 18 1
11 6 21 1
12 6 25 1
13 7 29 1
14 7 31 1
15 8 9 1
16 8 10 1
17 8 13 1
18 9 12 1
19 10 11 1
20 11 14 1
21 11 17 1
22 12 16 1
23 13 15 1
24 13 20 1
25 15 16 1
26 15 18 1
27 16 21 1
28 18 22 1
29 20 23 1
30 22 23 1
31 26 27 1
32 27 28 1
33 27 29 1
34 28 30 1
35 30 31 1
36 5 32 1
37 6 33 1
38 7 34 1
39 7 35 1
40 9 36 1
41 10 37 1
42 10 38 1
43 11 39 1
44 12 40 1
45 12 41 1
46 13 42 1
47 14 43 1
48 14 44 1
49 15 45 1
50 16 46 1
51 17 47 1
52 17 48 1
53 18 49 1
54 19 50 1
55 19 51 1
56 19 52 1
57 20 53 1
58 20 54 1
59 21 55 1
60 21 56 1
61 22 57 1
62 22 58 1
63 23 59 1
64 23 60 1
65 24 61 1
66 24 62 1
67 24 63 1
68 25 64 1
69 25 65 1
70 25 66 1
71 27 67 1
72 28 68 1
73 28 69 1
74 29 70 1
75 29 71 1
76 30 72 1
77 31 73 1
78 31 74 1
@<TRIPOS>MOLECULE
FDBD00565
60 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6465 -0.5171 1.4529 O.3 1 UNK -0.3635
2 O1 4.5825 -0.9615 -0.3254 O.3 1 UNK -0.4575
3 O2 -2.0516 3.3512 -0.0402 O.3 1 UNK -0.4677
4 O3 -0.6927 2.0024 1.2523 O.2 1 UNK -0.2505
5 O4 6.8006 -1.1027 0.2416 O.2 1 UNK -0.2508
6 O5 -6.3460 -0.8041 0.6907 O.2 1 UNK -0.2927
7 C -0.8433 -0.7873 0.0589 C.3 1 UNK 0.1088
8 C1 -0.2064 0.2326 -0.8809 C.3 1 UNK 0.0080
9 C2 2.1099 -0.6802 -0.2260 C.3 1 UNK 0.0134
10 C3 1.2337 0.5764 -0.4591 C.3 1 UNK -0.0255
11 C4 0.0816 -1.6437 0.9315 C.3 1 UNK 0.0902
12 C5 -2.2796 -1.2454 -0.3035 C.3 1 UNK 0.0215
13 C6 1.5725 -1.4341 1.0054 C.3 1 UNK -0.0145
14 C7 3.5178 -0.0260 -0.0975 C.3 1 UNK 0.1197
15 C8 -1.1191 1.4581 -1.0583 C.3 1 UNK 0.0659
16 C9 2.0353 1.4118 -1.4599 C.3 1 UNK -0.0456
17 C10 3.5059 1.0422 -1.2225 C.3 1 UNK -0.0120
18 C11 -3.1565 -0.0503 -0.7136 C.2 1 UNK -0.0567
19 C12 -2.5037 1.0274 -1.5591 C.3 1 UNK -0.0174
20 C13 2.0966 -1.6711 -1.4255 C.3 1 UNK -0.0556
21 C14 -2.9549 -1.9913 0.8881 C.3 1 UNK -0.0342
22 C15 3.8908 0.5938 1.2460 C.3 1 UNK -0.0022
23 C16 -2.1837 -2.2208 -1.5021 C.3 1 UNK -0.0531
24 C17 -1.2435 2.2786 0.1953 C.2 1 UNK 0.3106
25 C18 -4.4408 -2.2515 0.6878 C.3 1 UNK 0.0107
26 C19 5.4038 0.6361 1.1851 C.3 1 UNK 0.0486
27 C20 -4.4474 0.0864 -0.3659 C.2 1 UNK -0.0193
28 C21 5.7090 -0.5647 0.3419 C.2 1 UNK 0.3077
29 C22 -5.1661 -0.9676 0.3858 C.2 1 UNK 0.1561
30 C23 -2.2583 4.2223 1.0763 C.3 1 UNK 0.0817
31 H -0.1122 -0.2081 -1.8514 H 1 UNK 0.0341
32 H1 1.0569 1.1377 0.4345 H 1 UNK 0.0311
33 H2 0.1677 -2.7042 1.0446 H 1 UNK 0.0625
34 H3 1.7987 -0.8667 1.8839 H 1 UNK 0.0298
35 H4 2.0408 -2.3957 1.0352 H 1 UNK 0.0298
36 H5 -0.6571 2.0848 -1.7923 H 1 UNK 0.0420
37 H6 1.8796 2.4557 -1.2842 H 1 UNK 0.0269
38 H7 1.7359 1.2159 -2.4683 H 1 UNK 0.0269
39 H8 3.9349 0.6413 -2.1170 H 1 UNK 0.0304
40 H9 4.0800 1.9015 -0.9451 H 1 UNK 0.0304
41 H10 -2.4002 0.6558 -2.5571 H 1 UNK 0.0318
42 H11 -3.1352 1.8894 -1.5046 H 1 UNK 0.0318
43 H12 1.1276 -2.1172 -1.5089 H 1 UNK 0.0236
44 H13 2.8284 -2.4351 -1.2651 H 1 UNK 0.0236
45 H14 2.3247 -1.1424 -2.3274 H 1 UNK 0.0236
46 H15 -2.8323 -1.3982 1.7702 H 1 UNK 0.0279
47 H16 -2.4794 -2.9466 0.9671 H 1 UNK 0.0279
48 H17 3.5543 -0.0155 2.0587 H 1 UNK 0.0309
49 H18 3.4456 1.5530 1.4091 H 1 UNK 0.0309
50 H19 -1.7219 -1.7244 -2.3299 H 1 UNK 0.0239
51 H20 -3.1659 -2.5409 -1.7809 H 1 UNK 0.0239
52 H21 -1.5970 -3.0712 -1.2238 H 1 UNK 0.0239
53 H22 -4.8458 -2.6831 1.5792 H 1 UNK 0.0345
54 H23 -4.5662 -2.9214 -0.1371 H 1 UNK 0.0345
55 H24 5.8358 0.5478 2.1600 H 1 UNK 0.0379
56 H25 5.7968 1.5515 0.7948 H 1 UNK 0.0379
57 H26 -4.9506 0.9480 -0.6295 H 1 UNK 0.0652
58 H27 -2.9026 5.0261 0.7871 H 1 UNK 0.0661
59 H28 -1.3179 4.6176 1.3992 H 1 UNK 0.0661
60 H29 -2.7089 3.6745 1.8774 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 7 1
2 1 11 1
3 2 14 1
4 2 28 1
5 3 24 1
6 3 30 1
7 4 24 2
8 5 28 2
9 6 29 2
10 7 8 1
11 7 11 1
12 7 12 1
13 8 10 1
14 8 15 1
15 9 10 1
16 9 13 1
17 9 14 1
18 9 20 1
19 10 16 1
20 11 13 1
21 12 18 1
22 12 21 1
23 12 23 1
24 14 17 1
25 14 22 1
26 15 19 1
27 15 24 1
28 16 17 1
29 18 19 1
30 18 27 2
31 21 25 1
32 22 26 1
33 25 29 1
34 26 28 1
35 27 29 1
36 8 31 1
37 10 32 1
38 11 33 1
39 13 34 1
40 13 35 1
41 15 36 1
42 16 37 1
43 16 38 1
44 17 39 1
45 17 40 1
46 19 41 1
47 19 42 1
48 20 43 1
49 20 44 1
50 20 45 1
51 21 46 1
52 21 47 1
53 22 48 1
54 22 49 1
55 23 50 1
56 23 51 1
57 23 52 1
58 25 53 1
59 25 54 1
60 26 55 1
61 26 56 1
62 27 57 1
63 30 58 1
64 30 59 1
65 30 60 1
@<TRIPOS>MOLECULE
FDBD00566
70 72 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 3.5556 -0.3648 1.3922 S.O2 1 UNK 0.0609
2 O -0.1969 1.7073 2.2570 O.3 1 UNK -0.3886
3 O1 -3.4819 1.6248 -0.6994 O.3 1 UNK -0.4447
4 O2 -5.7787 1.4305 -2.6722 O.3 1 UNK -0.3760
5 O3 2.7675 -1.4993 1.8372 O.2 1 UNK -0.1528
6 O4 4.6849 0.0765 2.1898 O.2 1 UNK -0.1528
7 O5 -3.7716 0.8047 1.4263 O.2 1 UNK -0.2265
8 N 2.5094 0.9726 1.0822 N.3 1 UNK -0.1738
9 N1 -1.8097 0.4646 0.2372 N.am 1 UNK -0.2754
10 N2 5.6385 -1.6799 -4.0471 N.pl3 1 UNK -0.3580
11 C 0.1787 0.4516 1.6914 C.3 1 UNK 0.0882
12 C1 -1.0920 -0.3003 1.2373 C.3 1 UNK 0.0573
13 C2 1.1603 0.6864 0.5402 C.3 1 UNK 0.0483
14 C3 3.1078 2.1911 0.4770 C.3 1 UNK 0.0229
15 C4 -0.8089 -1.7075 0.6767 C.3 1 UNK -0.0066
16 C5 2.4026 3.4674 0.9518 C.3 1 UNK -0.0323
17 C6 -4.7895 2.1854 -0.6549 C.3 1 UNK 0.1299
18 C7 -2.0180 -2.6088 0.6461 C.ar 1 UNK -0.0455
19 C8 2.9278 4.7132 0.2369 C.3 1 UNK -0.0615
20 C9 2.4809 3.6442 2.4689 C.3 1 UNK -0.0615
21 C10 -4.8846 3.3503 -1.6095 C.3 1 UNK 0.0101
22 C11 4.1725 -0.7539 -0.2216 C.ar 1 UNK 0.1056
23 C12 -5.7702 1.1980 -1.2530 C.3 1 UNK 0.0848
24 C13 -3.0851 0.9490 0.4201 C.2 1 UNK 0.4009
25 C14 -5.0816 2.6545 -2.9415 C.3 1 UNK 0.0513
26 C15 -2.3146 -3.4155 1.7447 C.ar 1 UNK -0.0585
27 C16 -2.8399 -2.6353 -0.4807 C.ar 1 UNK -0.0585
28 C17 5.3381 -0.1460 -0.6878 C.ar 1 UNK -0.0336
29 C18 3.4934 -1.6692 -1.0260 C.ar 1 UNK -0.0336
30 C19 -3.4329 -4.2488 1.7167 C.ar 1 UNK -0.0615
31 C20 -3.9583 -3.4686 -0.5086 C.ar 1 UNK -0.0615
32 C21 5.8249 -0.4535 -1.9582 C.ar 1 UNK -0.0392
33 C22 3.9803 -1.9767 -2.2966 C.ar 1 UNK -0.0392
34 C23 5.1460 -1.3688 -2.7626 C.ar 1 UNK 0.0247
35 C24 -4.2547 -4.2753 0.5901 C.ar 1 UNK -0.0617
36 H -0.8189 1.5602 2.9866 H 1 UNK 0.2099
37 H1 -1.3606 0.6477 -0.6196 H 1 UNK 0.1524
38 H2 6.4613 -1.2509 -4.3761 H 1 UNK 0.1423
39 H3 5.1595 -2.3261 -4.6148 H 1 UNK 0.1423
40 H4 0.6751 -0.1584 2.4169 H 1 UNK 0.0625
41 H5 -1.6855 -0.4180 2.1198 H 1 UNK 0.0528
42 H6 1.2026 -0.1883 -0.0747 H 1 UNK 0.0470
43 H7 0.8290 1.5206 -0.0423 H 1 UNK 0.0470
44 H8 3.0252 2.1254 -0.5878 H 1 UNK 0.0446
45 H9 4.1325 2.2445 0.7805 H 1 UNK 0.0446
46 H10 -0.0605 -2.1687 1.2867 H 1 UNK 0.0332
47 H11 -0.4917 -1.5795 -0.3371 H 1 UNK 0.0332
48 H12 1.3713 3.3492 0.6924 H 1 UNK 0.0308
49 H13 -4.9896 2.4486 0.3627 H 1 UNK 0.0758
50 H14 3.9602 4.8551 0.4797 H 1 UNK 0.0233
51 H15 2.3666 5.5682 0.5515 H 1 UNK 0.0233
52 H16 2.8241 4.5879 -0.8207 H 1 UNK 0.0233
53 H17 3.5029 3.7653 2.7616 H 1 UNK 0.0233
54 H18 2.0720 2.7805 2.9502 H 1 UNK 0.0233
55 H19 1.9225 4.5105 2.7563 H 1 UNK 0.0233
56 H20 -3.9860 3.9312 -1.6040 H 1 UNK 0.0324
57 H21 -5.6629 4.0433 -1.3667 H 1 UNK 0.0324
58 H22 -5.4572 0.1961 -1.0455 H 1 UNK 0.0597
59 H23 -6.7474 1.3266 -0.8365 H 1 UNK 0.0597
60 H24 -5.6604 3.2712 -3.5969 H 1 UNK 0.0561
61 H25 -4.1422 2.4640 -3.4170 H 1 UNK 0.0561
62 H26 -1.7066 -3.3958 2.5783 H 1 UNK 0.0620
63 H27 -2.6206 -2.0385 -1.2936 H 1 UNK 0.0620
64 H28 5.8403 0.5313 -0.0928 H 1 UNK 0.0638
65 H29 2.6309 -2.1188 -0.6811 H 1 UNK 0.0638
66 H30 -3.6522 -4.8457 2.5295 H 1 UNK 0.0618
67 H31 -4.5664 -3.4882 -1.3422 H 1 UNK 0.0618
68 H32 6.6874 -0.0038 -2.3030 H 1 UNK 0.0636
69 H33 3.4781 -2.6539 -2.8917 H 1 UNK 0.0636
70 H34 -5.0821 -4.8918 0.5694 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 5 2
2 1 6 2
3 1 8 1
4 1 22 1
5 2 11 1
6 3 17 1
7 3 24 1
8 4 23 1
9 4 25 1
10 7 24 2
11 8 13 1
12 8 14 1
13 9 12 1
14 9 24 am
15 10 34 1
16 11 12 1
17 11 13 1
18 12 15 1
19 14 16 1
20 15 18 1
21 16 19 1
22 16 20 1
23 17 21 1
24 17 23 1
25 18 26 ar
26 18 27 ar
27 21 25 1
28 22 28 ar
29 22 29 ar
30 26 30 ar
31 27 31 ar
32 28 32 ar
33 29 33 ar
34 30 35 ar
35 31 35 ar
36 32 34 ar
37 33 34 ar
38 2 36 1
39 9 37 1
40 10 38 1
41 10 39 1
42 11 40 1
43 12 41 1
44 13 42 1
45 13 43 1
46 14 44 1
47 14 45 1
48 15 46 1
49 15 47 1
50 16 48 1
51 17 49 1
52 19 50 1
53 19 51 1
54 19 52 1
55 20 53 1
56 20 54 1
57 20 55 1
58 21 56 1
59 21 57 1
60 23 58 1
61 23 59 1
62 25 60 1
63 25 61 1
64 26 62 1
65 27 63 1
66 28 64 1
67 29 65 1
68 30 66 1
69 31 67 1
70 32 68 1
71 33 69 1
72 35 70 1
@<TRIPOS>MOLECULE
FDBD00567
24 24 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 1.7071 1.2409 0.4008 S.O2 1 UNK 0.0582
2 S1 4.1911 0.7100 -1.0889 S.3 1 UNK 0.1726
3 O 0.2720 1.0361 0.4079 O.2 1 UNK -0.1559
4 O1 2.4860 0.9349 1.5851 O.2 1 UNK -0.1559
5 O2 6.9084 0.6405 -0.3619 O.2 1 UNK -0.2700
6 N 3.3770 -1.5906 -0.2049 N.pl3 1 UNK -0.0969
7 N1 2.2296 -1.0966 -0.7431 N.3 1 UNK -0.1661
8 N2 2.0154 2.7713 -0.0507 N.3 1 UNK -0.2056
9 N3 5.6195 -1.1691 0.1632 N.am 1 UNK 0.0322
10 C 2.4068 0.3472 -0.9957 C.3 1 UNK 0.2549
11 C1 4.4387 -0.8497 -0.2876 C.2 1 UNK 0.4065
12 C2 3.4064 -2.8975 0.4240 C.3 1 UNK 0.0590
13 C3 6.7733 -0.4696 0.1264 C.2 1 UNK 0.2781
14 C4 7.9627 -1.1436 0.7455 C.3 1 UNK 0.0180
15 H 1.4568 -1.2387 -0.0928 H 1 UNK 0.1511
16 H1 1.6668 3.4127 0.6617 H 1 UNK 0.1439
17 H2 1.5511 2.9640 -0.9382 H 1 UNK 0.1439
18 H3 1.9282 0.6348 -1.9084 H 1 UNK 0.0900
19 H4 2.4306 -3.3346 0.3840 H 1 UNK 0.0482
20 H5 3.7099 -2.7953 1.4450 H 1 UNK 0.0482
21 H6 4.1004 -3.5266 -0.0931 H 1 UNK 0.0482
22 H7 8.8177 -0.5057 0.6619 H 1 UNK 0.0324
23 H8 8.1546 -2.0656 0.2376 H 1 UNK 0.0324
24 H9 7.7638 -1.3400 1.7783 H 1 UNK 0.0324
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 8 1
4 10 1 1
5 2 10 1
6 11 2 1
7 13 5 2
8 6 7 1
9 11 6 1
10 6 12 1
11 7 10 1
12 9 11 2
13 9 13 1
14 13 14 1
15 7 15 1
16 8 16 1
17 8 17 1
18 10 18 1
19 12 19 1
20 12 20 1
21 12 21 1
22 14 22 1
23 14 23 1
24 14 24 1
@<TRIPOS>MOLECULE
FDBD00568
49 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.5638 -0.1622 -1.4905 O.3 1 UNK -0.4764
2 O1 0.7024 2.7343 -0.1427 O.3 1 UNK -0.3819
3 O2 -3.9552 1.7975 -0.2468 O.2 1 UNK -0.2934
4 O3 -3.7703 -2.7316 -0.7990 O.3 1 UNK -0.5033
5 N 2.3452 0.5248 0.0749 N.4 1 UNK 0.2399
6 C -0.4795 0.6641 -0.5848 C.3 1 UNK 0.0820
7 C1 0.1507 1.5658 0.4869 C.3 1 UNK 0.1225
8 C2 1.3178 0.7397 1.1271 C.3 1 UNK 0.0136
9 C3 -1.8429 1.0698 -1.1673 C.3 1 UNK 0.1704
10 C4 0.5661 0.3527 -1.6816 C.3 1 UNK 0.0040
11 C5 -0.9242 -0.6157 0.0348 C.ar 1 UNK 0.0146
12 C6 -0.8931 2.0766 1.4961 C.3 1 UNK -0.0109
13 C7 1.8710 -0.2191 -1.0965 C.3 1 UNK -0.0305
14 C8 0.8094 -0.5759 1.8165 C.3 1 UNK 0.0187
15 C9 -0.3254 -1.2606 1.1003 C.ar 1 UNK -0.0343
16 C10 3.5989 -0.0205 0.5839 C.3 1 UNK -0.0286
17 C11 -2.0392 2.7886 0.7792 C.3 1 UNK 0.0124
18 C12 4.6673 0.0078 -0.4605 C.3 1 UNK -0.0007
19 C13 -2.7257 1.8586 -0.1954 C.2 1 UNK 0.1745
20 C14 -2.0791 -1.0651 -0.5728 C.ar 1 UNK 0.1669
21 C15 6.0193 -0.5357 -0.1252 C.3 1 UNK -0.0450
22 C16 5.1197 -1.2826 -1.0659 C.3 1 UNK -0.0450
23 C17 -0.8918 -2.4714 1.4986 C.ar 1 UNK -0.0544
24 C18 -2.6452 -2.2639 -0.2055 C.ar 1 UNK 0.1588
25 C19 -2.0324 -2.9757 0.8362 C.ar 1 UNK -0.0162
26 H 1.3706 2.4663 -0.7927 H 1 UNK 0.2105
27 H1 -4.1698 -2.2463 -1.4939 H 1 UNK 0.2923
28 H2 2.5442 1.4689 -0.2559 H 1 UNK 0.2037
29 H3 1.7670 1.2814 1.9331 H 1 UNK 0.0883
30 H4 -1.6492 1.6986 -2.0111 H 1 UNK 0.0824
31 H5 0.7917 1.2560 -2.2089 H 1 UNK 0.0328
32 H6 0.1478 -0.3851 -2.3339 H 1 UNK 0.0328
33 H7 -0.4228 2.7608 2.1710 H 1 UNK 0.0299
34 H8 -1.2909 1.2395 2.0308 H 1 UNK 0.0299
35 H9 1.6998 -1.2355 -0.8091 H 1 UNK 0.0815
36 H10 2.6236 -0.1406 -1.8530 H 1 UNK 0.0815
37 H11 0.4804 -0.3294 2.8044 H 1 UNK 0.0369
38 H12 1.6315 -1.2607 1.8068 H 1 UNK 0.0369
39 H13 3.4392 -1.0327 0.8917 H 1 UNK 0.0817
40 H14 3.9179 0.5805 1.4096 H 1 UNK 0.0817
41 H15 -1.6497 3.6302 0.2454 H 1 UNK 0.0344
42 H16 -2.7537 3.1075 1.5090 H 1 UNK 0.0344
43 H17 4.3008 0.9359 -0.8468 H 1 UNK 0.0352
44 H18 6.2125 -0.9245 0.8528 H 1 UNK 0.0270
45 H19 7.0198 -0.1594 -0.1728 H 1 UNK 0.0270
46 H20 5.3567 -1.3309 -2.1082 H 1 UNK 0.0270
47 H21 4.7277 -2.2773 -1.1094 H 1 UNK 0.0270
48 H22 -0.4756 -3.0009 2.2806 H 1 UNK 0.0622
49 H23 -2.4230 -3.8864 1.1244 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 9 1
2 1 20 1
3 2 7 1
4 3 19 2
5 4 24 1
6 5 8 1
7 5 13 1
8 5 16 1
9 6 7 1
10 6 9 1
11 6 10 1
12 6 11 1
13 7 8 1
14 7 12 1
15 8 14 1
16 9 19 1
17 10 13 1
18 11 15 ar
19 11 20 ar
20 12 17 1
21 14 15 1
22 15 23 ar
23 16 18 1
24 17 19 1
25 18 21 1
26 18 22 1
27 20 24 ar
28 21 22 1
29 23 25 ar
30 24 25 ar
31 2 26 1
32 4 27 1
33 5 28 1
34 8 29 1
35 9 30 1
36 10 31 1
37 10 32 1
38 12 33 1
39 12 34 1
40 13 35 1
41 13 36 1
42 14 37 1
43 14 38 1
44 16 39 1
45 16 40 1
46 17 41 1
47 17 42 1
48 18 43 1
49 21 44 1
50 21 45 1
51 22 46 1
52 22 47 1
53 23 48 1
54 25 49 1
@<TRIPOS>MOLECULE
FDBD00569
78 81 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 7.1750 1.9008 -0.0900 S.O2 1 UNK 0.0268
2 O 0.2834 -3.9136 1.3464 O.2 1 UNK -0.2694
3 O1 8.5560 2.1278 -0.4736 O.2 1 UNK -0.1585
4 O2 6.1744 2.9291 -0.2962 O.2 1 UNK -0.1585
5 N -3.2724 -0.7685 -0.1748 N.4 1 UNK 0.2766
6 N1 -1.0420 -2.0530 0.9799 N.am 1 UNK -0.2867
7 N2 1.3109 -1.0159 -0.4140 N.4 1 UNK 0.2381
8 N3 -4.4279 1.5798 0.8854 N.4 1 UNK 0.2393
9 N4 -4.8371 -0.7204 -1.9875 N.4 1 UNK 0.2668
10 N5 6.6639 0.4004 -0.7624 N.3 1 UNK -0.1917
11 C -3.1324 -2.2291 -0.2976 C.3 1 UNK -0.0100
12 C1 -2.0267 -0.0129 0.0206 C.3 1 UNK -0.0100
13 C2 -2.2991 -2.7866 0.8553 C.3 1 UNK 0.0553
14 C3 -1.2204 -0.6108 1.1717 C.3 1 UNK 0.0553
15 C4 -4.3510 -0.1624 -0.8295 C.3 1 UNK 0.0402
16 C5 0.1828 -2.7417 0.9791 C.2 1 UNK 0.2641
17 C6 1.3591 -2.0134 0.5180 C.3 1 UNK 0.0558
18 C7 -4.9268 1.0088 -0.3003 C.3 1 UNK 0.0668
19 C8 2.6652 -2.1786 0.9056 C.3 1 UNK 0.0069
20 C9 3.4500 -1.2406 0.1782 C.3 1 UNK 0.0090
21 C10 2.5763 -0.5238 -0.6422 C.3 1 UNK -0.0187
22 C11 -4.9738 2.7683 1.4681 C.3 1 UNK -0.0277
23 C12 -5.9975 1.6047 -0.9575 C.3 1 UNK 0.0062
24 C13 4.8241 -0.9316 0.1390 C.3 1 UNK -0.0278
25 C14 3.0098 0.4905 -1.5031 C.3 1 UNK -0.0080
26 C15 -5.8790 -0.1130 -2.5984 C.3 1 UNK -0.0279
27 C16 5.2723 0.0804 -0.7178 C.3 1 UNK 0.0291
28 C17 -6.4886 1.0394 -2.1291 C.3 1 UNK -0.0069
29 C18 4.3772 0.7793 -1.5253 C.3 1 UNK -0.0309
30 C19 -6.2506 2.4241 2.2241 C.3 1 UNK -0.0219
31 C20 -3.9367 3.3980 2.3886 C.3 1 UNK -0.0219
32 C21 7.1816 1.4844 1.6394 C.3 1 UNK 0.0705
33 H -3.6584 -0.6676 0.7639 H 1 UNK 0.2097
34 H1 0.7122 -0.2637 -0.0732 H 1 UNK 0.2024
35 H2 0.9345 -1.3894 -1.2853 H 1 UNK 0.2024
36 H3 -3.4436 1.7801 0.7084 H 1 UNK 0.2024
37 H4 -4.6879 0.8758 1.5762 H 1 UNK 0.2024
38 H5 -5.1290 -1.6722 -1.7658 H 1 UNK 0.2075
39 H6 -4.0683 -0.6353 -2.6524 H 1 UNK 0.2075
40 H7 7.1604 -0.3388 -0.2650 H 1 UNK 0.1479
41 H8 -2.6498 -2.4597 -1.2243 H 1 UNK 0.0832
42 H9 -4.1053 -2.6733 -0.2672 H 1 UNK 0.0832
43 H10 -2.2633 1.0058 0.2469 H 1 UNK 0.0832
44 H11 -1.4444 -0.0630 -0.8757 H 1 UNK 0.0832
45 H12 -2.8524 -2.6942 1.7665 H 1 UNK 0.0517
46 H13 -2.0811 -3.8155 0.6586 H 1 UNK 0.0517
47 H14 -0.2606 -0.1396 1.2111 H 1 UNK 0.0517
48 H15 -1.7502 -0.4467 2.0867 H 1 UNK 0.0517
49 H16 -5.1334 0.5626 -0.9141 H 1 UNK 0.1529
50 H17 0.6945 -2.6819 1.0244 H 1 UNK 0.0949
51 H18 -4.1600 0.7076 0.3825 H 1 UNK 0.0970
52 H19 2.9885 -3.1744 0.6847 H 1 UNK 0.0329
53 H20 2.7684 -2.0195 1.9587 H 1 UNK 0.0329
54 H21 4.3549 -1.5696 0.6448 H 1 UNK 0.0358
55 H22 2.4895 0.2509 -1.3751 H 1 UNK 0.0853
56 H23 -5.2205 3.4758 0.7042 H 1 UNK 0.0845
57 H24 -5.6973 2.6034 -1.1971 H 1 UNK 0.0326
58 H25 -6.8075 1.4906 -0.2677 H 1 UNK 0.0326
59 H26 5.3382 -1.8277 -0.1398 H 1 UNK 0.0285
60 H27 5.0261 -0.5456 1.1163 H 1 UNK 0.0285
61 H28 2.4975 1.3876 -1.2245 H 1 UNK 0.0320
62 H29 2.7931 0.1248 -2.4850 H 1 UNK 0.0320
63 H30 -6.6534 -0.8495 -2.6515 H 1 UNK 0.0815
64 H31 -5.4080 0.2537 -3.4865 H 1 UNK 0.0815
65 H32 4.2348 -0.1479 -0.8459 H 1 UNK 0.0477
66 H33 -6.4070 1.7788 -2.8982 H 1 UNK 0.0319
67 H34 -7.4844 0.7349 -1.8830 H 1 UNK 0.0319
68 H35 4.4741 1.8122 -1.2633 H 1 UNK 0.0283
69 H36 4.6650 0.4777 -2.5107 H 1 UNK 0.0283
70 H37 -6.0287 1.7162 2.9952 H 1 UNK 0.0284
71 H38 -6.9633 2.0020 1.5468 H 1 UNK 0.0284
72 H39 -6.6566 3.3123 2.6613 H 1 UNK 0.0284
73 H40 -3.6769 2.7042 3.1606 H 1 UNK 0.0284
74 H41 -4.3419 4.2854 2.8282 H 1 UNK 0.0284
75 H42 -3.0627 3.6469 1.8237 H 1 UNK 0.0284
76 H43 7.4865 2.3365 2.2103 H 1 UNK 0.0479
77 H44 7.8643 0.6782 1.8096 H 1 UNK 0.0479
78 H45 6.1980 1.1880 1.9387 H 1 UNK 0.0479
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 10 1
4 1 32 1
5 2 16 2
6 5 11 1
7 5 12 1
8 5 15 1
9 6 13 1
10 6 14 1
11 6 16 am
12 7 17 1
13 7 21 1
14 8 18 1
15 8 22 1
16 9 15 1
17 9 26 1
18 10 27 1
19 11 13 1
20 12 14 1
21 15 18 1
22 16 17 1
23 17 19 1
24 18 23 1
25 19 20 1
26 20 21 1
27 20 24 1
28 21 25 1
29 22 30 1
30 22 31 1
31 23 28 1
32 24 27 1
33 25 29 1
34 26 28 1
35 27 29 1
36 5 33 1
37 7 34 1
38 7 35 1
39 8 36 1
40 8 37 1
41 9 38 1
42 9 39 1
43 10 40 1
44 11 41 1
45 11 42 1
46 12 43 1
47 12 44 1
48 13 45 1
49 13 46 1
50 14 47 1
51 14 48 1
52 15 49 1
53 17 50 1
54 18 51 1
55 19 52 1
56 19 53 1
57 20 54 1
58 21 55 1
59 22 56 1
60 23 57 1
61 23 58 1
62 24 59 1
63 24 60 1
64 25 61 1
65 25 62 1
66 26 63 1
67 26 64 1
68 27 65 1
69 28 66 1
70 28 67 1
71 29 68 1
72 29 69 1
73 30 70 1
74 30 71 1
75 30 72 1
76 31 73 1
77 31 74 1
78 31 75 1
79 32 76 1
80 32 77 1
81 32 78 1
@<TRIPOS>MOLECULE
FDBD00570
57 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 5.6658 -1.7427 0.4095 S.O2 1 UNK 0.0594
2 O -3.7765 -1.3663 0.5700 O.3 1 UNK -0.4830
3 O1 6.4404 1.1282 -0.0737 O.3 1 UNK -0.4932
4 O2 5.0730 -2.9985 -0.0252 O.2 1 UNK -0.1531
5 O3 7.0316 -1.4147 0.0290 O.2 1 UNK -0.1531
6 O4 -4.6291 1.2609 0.9171 O.3 1 UNK -0.4886
7 N -1.3134 -0.0940 -0.0522 N.4 1 UNK 0.2316
8 N1 5.5234 -1.6218 2.1073 N.3 1 UNK -0.2034
9 C 0.0769 0.2394 0.2718 C.3 1 UNK -0.0214
10 C1 0.9560 0.0505 -0.9779 C.3 1 UNK 0.0153
11 C2 2.4195 0.3316 -0.7358 C.ar 1 UNK -0.0400
12 C3 0.1163 1.6718 0.8046 C.3 1 UNK -0.0213
13 C4 -1.4921 -1.5348 -0.1188 C.3 1 UNK 0.0016
14 C5 3.2690 -0.6964 -0.3270 C.ar 1 UNK -0.0284
15 C6 4.6212 -0.4367 -0.1031 C.ar 1 UNK 0.1466
16 C7 2.9222 1.6196 -0.9206 C.ar 1 UNK -0.0548
17 C8 -2.9341 -1.8820 -0.4525 C.3 1 UNK 0.1293
18 C9 5.1237 0.8514 -0.2878 C.ar 1 UNK 0.1463
19 C10 4.2741 1.8795 -0.6965 C.ar 1 UNK -0.0177
20 C11 -5.0390 -0.9854 0.1968 C.ar 1 UNK 0.1622
21 C12 -5.4631 0.3318 0.3726 C.ar 1 UNK 0.1619
22 C13 -5.9021 -1.9271 -0.3633 C.ar 1 UNK -0.0163
23 C14 6.8629 2.4733 -0.2880 C.3 1 UNK 0.0789
24 C15 -6.7505 0.7072 -0.0112 C.ar 1 UNK -0.0163
25 C16 -7.1894 -1.5517 -0.7473 C.ar 1 UNK -0.0581
26 C17 -7.6138 -0.2346 -0.5712 C.ar 1 UNK -0.0581
27 C18 -4.8025 2.6130 0.4973 C.3 1 UNK 0.0870
28 C19 -3.4706 3.3283 0.5758 C.3 1 UNK -0.0307
29 H -1.5548 0.3157 -0.9546 H 1 UNK 0.2017
30 H1 -1.9197 0.2790 0.6783 H 1 UNK 0.2017
31 H2 6.0953 -2.3420 2.5486 H 1 UNK 0.1442
32 H3 4.5480 -1.7498 2.3767 H 1 UNK 0.1442
33 H4 0.4657 -0.4096 1.0285 H 1 UNK 0.0851
34 H5 0.6059 0.7138 -1.7411 H 1 UNK 0.0368
35 H6 0.8772 -0.9774 -1.2644 H 1 UNK 0.0368
36 H7 -0.2690 2.3392 0.0623 H 1 UNK 0.0284
37 H8 1.1265 1.9391 1.0347 H 1 UNK 0.0284
38 H9 -0.4810 1.7397 1.6897 H 1 UNK 0.0284
39 H10 -1.2372 -1.9646 0.8274 H 1 UNK 0.0848
40 H11 -0.8574 -1.9253 -0.8867 H 1 UNK 0.0848
41 H12 2.8971 -1.6493 -0.1902 H 1 UNK 0.0641
42 H13 2.2938 2.3803 -1.2232 H 1 UNK 0.0621
43 H14 -3.2009 -1.4461 -1.3925 H 1 UNK 0.0751
44 H15 -3.0475 -2.9440 -0.5165 H 1 UNK 0.0751
45 H16 4.6459 2.8325 -0.8331 H 1 UNK 0.0655
46 H17 -5.5883 -2.9016 -0.4936 H 1 UNK 0.0655
47 H18 7.9106 2.5545 -0.0863 H 1 UNK 0.0660
48 H19 6.3223 3.1254 0.3657 H 1 UNK 0.0660
49 H20 6.6729 2.7492 -1.3042 H 1 UNK 0.0660
50 H21 -7.0643 1.6817 0.1191 H 1 UNK 0.0655
51 H22 -7.8280 -2.2485 -1.1618 H 1 UNK 0.0619
52 H23 -8.5663 0.0430 -0.8552 H 1 UNK 0.0619
53 H24 -5.5091 3.0994 1.1369 H 1 UNK 0.0694
54 H25 -5.1660 2.6353 -0.5088 H 1 UNK 0.0694
55 H26 -3.1112 3.3034 1.5833 H 1 UNK 0.0262
56 H27 -3.5930 4.3451 0.2658 H 1 UNK 0.0262
57 H28 -2.7662 2.8420 -0.0662 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 4 2
2 1 5 2
3 1 8 1
4 1 15 1
5 2 17 1
6 2 20 1
7 3 18 1
8 3 23 1
9 6 21 1
10 6 27 1
11 7 9 1
12 7 13 1
13 9 10 1
14 9 12 1
15 10 11 1
16 11 14 ar
17 11 16 ar
18 13 17 1
19 14 15 ar
20 15 18 ar
21 16 19 ar
22 18 19 ar
23 20 21 ar
24 20 22 ar
25 21 24 ar
26 22 25 ar
27 24 26 ar
28 25 26 ar
29 27 28 1
30 7 29 1
31 7 30 1
32 8 31 1
33 8 32 1
34 9 33 1
35 10 34 1
36 10 35 1
37 12 36 1
38 12 37 1
39 12 38 1
40 13 39 1
41 13 40 1
42 14 41 1
43 16 42 1
44 17 43 1
45 17 44 1
46 19 45 1
47 22 46 1
48 23 47 1
49 23 48 1
50 23 49 1
51 24 50 1
52 25 51 1
53 26 52 1
54 27 53 1
55 27 54 1
56 28 55 1
57 28 56 1
58 28 57 1
@<TRIPOS>MOLECULE
FDBD00571
220 234 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -1.9914 -6.7762 -0.0242 C.2 1 UNK 0.0452
2 N -1.0580 -7.7426 0.0885 N.pl3 1 UNK -0.3545
3 C1 -3.2356 -7.3738 -0.2227 C.3 1 UNK -0.0188
4 C2 -1.6609 -8.9461 -0.0038 C.2 1 UNK 0.0449
5 C3 -3.0267 -8.7501 -0.2043 C.3 1 UNK -0.0220
6 C4 -1.7803 -5.4616 0.0463 C.2 1 UNK -0.0124
7 C5 -1.0558 -10.1373 0.0837 C.2 1 UNK -0.0131
8 C6 0.3880 -10.3158 0.2947 C.2 1 UNK 0.0611
9 N1 1.2042 -9.3420 0.3868 N.2 1 UNK -0.2758
10 C7 1.0063 -11.6408 0.4151 C.2 1 UNK -0.0357
11 C8 2.5418 -9.8630 0.5770 C.3 1 UNK 0.0779
12 C9 2.2889 -11.3375 0.5848 C.2 1 UNK -0.0462
13 C10 3.3956 -9.4962 -0.6498 C.3 1 UNK 0.0141
14 C11 3.8083 -8.0355 -0.5341 C.3 1 UNK 0.0257
15 N2 2.9717 -7.0362 -0.1964 N.4 1 UNK -0.3577
16 C12 5.0808 -7.5063 -0.7428 C.3 1 UNK 0.0165
17 C13 3.6623 -5.8820 -0.1464 C.3 1 UNK 0.0448
18 C14 4.9902 -6.1394 -0.4862 C.3 1 UNK -0.0188
19 C15 3.0706 -4.5435 0.2224 C.2 1 UNK -0.0124
20 C16 -0.4820 -4.7959 0.2301 C.2 1 UNK 0.0700
21 N3 0.6811 -5.2786 0.0892 N.2 1 UNK -0.2472
22 C17 -0.2781 -3.3838 0.6095 C.2 1 UNK -0.0167
23 C18 1.7533 -4.3447 0.3142 C.2 1 UNK 0.0697
24 C19 1.0328 -3.1128 0.6599 C.2 1 UNK -0.0198
25 C20 6.1218 -5.1197 -0.5631 C.3 1 UNK -0.0373
26 C21 6.3207 -8.2840 -1.1703 C.3 1 UNK 0.1271
27 C22 -4.5707 -6.6645 -0.4252 C.3 1 UNK -0.0203
28 C23 -4.8914 -5.7930 0.8030 C.3 1 UNK -0.0091
29 C24 -4.0901 -9.8308 -0.3717 C.3 1 UNK -0.0374
30 C25 -6.2715 -5.2204 0.6604 C.2 1 UNK 0.0421
31 O -7.1770 -5.6708 1.4117 O.co2 1 UNK -0.5498
32 O1 -6.4543 -4.3142 -0.1961 O.co2 1 UNK -0.5498
33 C26 3.4333 -12.2906 0.7727 C.3 1 UNK -0.0414
34 C27 1.6554 -1.7914 1.0068 C.3 1 UNK -0.0374
35 C28 -1.3757 -2.4009 0.8979 C.3 1 UNK -0.0203
36 C29 6.5052 -8.1053 -2.6907 C.3 1 UNK -0.0234
37 C30 -2.1912 -2.1346 -0.3816 C.3 1 UNK -0.0091
38 C31 -3.4948 -2.8781 -0.3258 C.2 1 UNK 0.0421
39 O2 -3.7648 -3.6659 -1.2713 O.co2 1 UNK -0.5498
40 O3 -4.2517 -2.6798 0.6622 O.co2 1 UNK -0.5498
41 O4 7.4714 -7.8054 -0.4560 O.3 1 UNK -0.4568
42 C32 13.5642 -8.3842 0.0042 C.2 1 UNK 0.0452
43 N4 14.4196 -7.3496 0.1237 N.pl3 1 UNK -0.3545
44 C33 12.3034 -7.8932 -0.3305 C.3 1 UNK -0.0186
45 C34 13.7476 -6.2014 -0.0991 C.2 1 UNK 0.0449
46 C35 12.4195 -6.5064 -0.3957 C.3 1 UNK -0.0220
47 C36 13.8555 -9.6869 0.1767 C.2 1 UNK -0.0124
48 C37 14.2708 -4.9541 -0.0432 C.2 1 UNK -0.0131
49 C38 15.6787 -4.6704 0.2699 C.2 1 UNK 0.0611
50 N5 16.5377 -5.5837 0.4965 N.2 1 UNK -0.2758
51 C39 16.2095 -3.3047 0.3437 C.2 1 UNK -0.0357
52 C40 17.8243 -4.9702 0.7502 C.3 1 UNK 0.0779
53 C41 17.4888 -3.5168 0.6338 C.2 1 UNK -0.0462
54 C42 18.7873 -5.3630 -0.3839 C.3 1 UNK 0.0141
55 C43 19.2923 -6.7764 -0.1273 C.3 1 UNK 0.0247
56 N6 18.4950 -7.8178 0.1754 N.4 1 UNK -0.3578
57 C44 20.6179 -7.2104 -0.1523 C.3 1 UNK 0.0050
58 C45 19.2565 -8.9073 0.3838 C.3 1 UNK 0.0448
59 C46 20.5937 -8.5627 0.1895 C.3 1 UNK -0.0198
60 C47 18.7243 -10.2670 0.7662 C.2 1 UNK -0.0124
61 C48 15.1746 -10.2553 0.4888 C.2 1 UNK 0.0700
62 N7 16.3118 -9.7013 0.4167 N.2 1 UNK -0.2472
63 C49 15.4360 -11.6354 0.9425 C.2 1 UNK -0.0167
64 C50 17.4198 -10.5522 0.7637 C.2 1 UNK 0.0697
65 C51 16.7536 -11.8158 1.1049 C.2 1 UNK -0.0198
66 C52 21.7880 -9.5010 0.3305 C.3 1 UNK -0.0374
67 C53 21.8374 -6.3537 -0.4921 C.3 1 UNK 0.0835
68 C54 11.0545 -8.7349 -0.5793 C.3 1 UNK -0.0154
69 C55 9.8034 -8.0557 0.0111 C.3 1 UNK 0.0490
70 C56 11.3123 -5.5110 -0.7287 C.3 1 UNK -0.0374
71 C57 8.5581 -8.5586 -0.6634 C.2 1 UNK 0.3080
72 O5 8.5634 -9.5730 -1.3449 O.2 1 UNK -0.2508
73 C58 18.5588 -2.4846 0.8414 C.3 1 UNK -0.0414
74 C59 17.4293 -13.0791 1.5539 C.3 1 UNK -0.0374
75 C60 14.3809 -12.6759 1.1865 C.3 1 UNK -0.0203
76 O6 23.0023 -7.1758 -0.6553 O.3 1 UNK -0.3646
77 C61 21.5333 -5.5505 -1.7728 C.3 1 UNK -0.0344
78 C62 13.7081 -13.0712 -0.1422 C.3 1 UNK -0.0091
79 C63 12.4280 -12.3079 -0.3311 C.2 1 UNK 0.0421
80 O7 12.2893 -11.6447 -1.3934 O.co2 1 UNK -0.5498
81 O8 11.5583 -12.3633 0.5794 O.co2 1 UNK -0.5498
82 C64 32.4421 -8.2543 0.4954 C.2 1 UNK 0.0452
83 N8 31.5523 -7.2559 0.3233 N.pl3 1 UNK -0.3545
84 C65 33.6653 -7.7064 0.8786 C.3 1 UNK -0.0188
85 C66 32.1629 -6.0794 0.5773 C.2 1 UNK 0.0449
86 C67 33.4888 -6.3267 0.9308 C.3 1 UNK -0.0220
87 C68 32.2178 -9.5662 0.3291 C.2 1 UNK -0.0124
88 C69 31.5972 -4.8607 0.5046 C.2 1 UNK -0.0131
89 C70 30.2002 -4.6152 0.1194 C.2 1 UNK 0.0611
90 N9 29.4052 -5.5389 -0.2519 N.2 1 UNK -0.2758
91 C71 29.6088 -3.2723 0.1312 C.2 1 UNK -0.0357
92 C72 28.1153 -4.9559 -0.5572 C.3 1 UNK 0.0779
93 C73 28.3665 -3.5084 -0.2769 C.2 1 UNK -0.0462
94 C74 27.0694 -5.5044 0.4285 C.3 1 UNK 0.0141
95 C75 26.6735 -6.8943 -0.0464 C.3 1 UNK 0.0247
96 N10 27.5069 -7.9506 -0.0661 N.4 1 UNK -0.3578
97 C76 25.4295 -7.2884 -0.5364 C.3 1 UNK 0.0050
98 C77 26.8537 -9.0148 -0.5678 C.3 1 UNK 0.0448
99 C78 25.5440 -8.6385 -0.8659 C.3 1 UNK -0.0198
100 C79 27.4666 -10.3794 -0.7663 C.2 1 UNK -0.0124
101 C80 30.9550 -10.2095 -0.0651 C.2 1 UNK 0.0700
102 N11 29.8017 -9.6953 -0.1725 N.2 1 UNK -0.2472
103 C81 30.7855 -11.6348 -0.4164 C.2 1 UNK -0.0167
104 C82 28.7671 -10.6133 -0.5719 C.2 1 UNK 0.0697
105 C83 29.5019 -11.8764 -0.7139 C.2 1 UNK -0.0198
106 C84 24.4574 -9.5383 -1.4454 C.3 1 UNK -0.0374
107 C85 24.2034 -6.3911 -0.6783 C.3 1 UNK 0.0835
108 C86 34.9494 -8.4706 1.1822 C.3 1 UNK -0.0203
109 C87 35.7285 -8.6890 -0.1275 C.3 1 UNK -0.0091
110 C88 34.5451 -5.2907 1.3019 C.3 1 UNK -0.0374
111 C89 37.0344 -9.3635 0.1748 C.2 1 UNK 0.0421
112 O9 38.0281 -8.6353 0.4386 O.co2 1 UNK -0.5498
113 O10 37.0752 -10.6220 0.1347 O.co2 1 UNK -0.5498
114 C90 27.2639 -2.5084 -0.4698 C.3 1 UNK -0.0414
115 C91 28.9169 -13.1981 -1.1200 C.3 1 UNK -0.0374
116 C92 31.8801 -12.6641 -0.4402 C.3 1 UNK -0.0203
117 C93 24.3517 -5.5890 -1.9860 C.3 1 UNK -0.0344
118 C94 32.8077 -12.4975 0.7793 C.3 1 UNK -0.0091
119 C95 34.2026 -12.1535 0.3385 C.2 1 UNK 0.0421
120 O11 34.3515 -11.3368 -0.6104 O.co2 1 UNK -0.5498
121 O12 35.1598 -12.7118 0.9374 O.co2 1 UNK -0.5498
122 H -0.0933 -7.5942 0.2172 H 1 UNK 0.1659
123 H1 -2.6088 -4.8518 -0.0362 H 1 UNK 0.0659
124 H2 -1.6400 -10.9837 -0.0024 H 1 UNK 0.0659
125 H3 0.5596 -12.5703 0.3776 H 1 UNK 0.0639
126 H4 3.0483 -9.4983 1.4461 H 1 UNK 0.0595
127 H5 2.8240 -9.6398 -1.5429 H 1 UNK 0.0352
128 H6 4.2642 -10.1197 -0.6907 H 1 UNK 0.0352
129 H7 2.0090 -7.1340 -0.0151 H 1 UNK 0.1656
130 H8 3.7071 -3.7532 0.4105 H 1 UNK 0.0659
131 H9 7.0273 -5.6127 -0.8493 H 1 UNK 0.0278
132 H10 6.2532 -4.6599 0.3941 H 1 UNK 0.0278
133 H11 5.8787 -4.3712 -1.2880 H 1 UNK 0.0278
134 H12 6.2041 -9.3234 -0.9445 H 1 UNK 0.0783
135 H13 -5.3436 -7.3930 -0.5551 H 1 UNK 0.0317
136 H14 -4.5113 -6.0421 -1.2935 H 1 UNK 0.0317
137 H15 -4.1798 -4.9969 0.8716 H 1 UNK 0.0328
138 H16 -4.8421 -6.3912 1.6888 H 1 UNK 0.0328
139 H17 -5.0467 -9.3716 -0.5092 H 1 UNK 0.0278
140 H18 -4.1128 -10.4473 0.5025 H 1 UNK 0.0278
141 H19 -3.8568 -10.4315 -1.2259 H 1 UNK 0.0278
142 H20 3.0675 -13.2959 0.7510 H 1 UNK 0.0275
143 H21 3.9032 -12.1023 1.7154 H 1 UNK 0.0275
144 H22 4.1450 -12.1530 -0.0143 H 1 UNK 0.0275
145 H23 0.8855 -1.0776 1.2132 H 1 UNK 0.0278
146 H24 2.2478 -1.4493 0.1840 H 1 UNK 0.0278
147 H25 2.2767 -1.9056 1.8704 H 1 UNK 0.0278
148 H26 -0.9481 -1.4830 1.2434 H 1 UNK 0.0317
149 H27 -2.0215 -2.8048 1.6494 H 1 UNK 0.0317
150 H28 6.6217 -7.0658 -2.9161 H 1 UNK 0.0269
151 H29 5.6459 -8.4869 -3.2015 H 1 UNK 0.0269
152 H30 7.3760 -8.6392 -3.0095 H 1 UNK 0.0269
153 H31 -1.6322 -2.4635 -1.2326 H 1 UNK 0.0328
154 H32 -2.3888 -1.0859 -0.4594 H 1 UNK 0.0328
155 H33 15.3778 -7.4203 0.3384 H 1 UNK 0.1659
156 H34 13.0739 -10.3539 0.0801 H 1 UNK 0.0659
157 H35 13.6446 -4.1557 -0.2314 H 1 UNK 0.0659
158 H36 15.7159 -2.4090 0.2057 H 1 UNK 0.0639
159 H37 18.2809 -5.2443 1.6783 H 1 UNK 0.0595
160 H38 19.6138 -4.6837 -0.4060 H 1 UNK 0.0352
161 H39 18.2789 -5.3224 -1.3245 H 1 UNK 0.0352
162 H40 17.5128 -7.7872 0.2348 H 1 UNK 0.1656
163 H41 19.3934 -11.0035 1.0397 H 1 UNK 0.0659
164 H42 22.6899 -8.9641 0.1226 H 1 UNK 0.0278
165 H43 21.6882 -10.3117 -0.3606 H 1 UNK 0.0278
166 H44 21.8237 -9.8854 1.3284 H 1 UNK 0.0278
167 H45 22.0408 -5.6741 0.3090 H 1 UNK 0.0644
168 H46 11.1815 -9.6933 -0.1208 H 1 UNK 0.0319
169 H47 10.9190 -8.8394 -1.6355 H 1 UNK 0.0319
170 H48 9.8775 -6.9979 -0.1317 H 1 UNK 0.0381
171 H49 9.7467 -8.2862 1.0544 H 1 UNK 0.0381
172 H50 10.4001 -6.0399 -0.9105 H 1 UNK 0.0278
173 H51 11.5828 -4.9557 -1.6024 H 1 UNK 0.0278
174 H52 11.1775 -4.8394 0.0933 H 1 UNK 0.0278
175 H53 18.1400 -1.5074 0.7203 H 1 UNK 0.0275
176 H54 19.3387 -2.6299 0.1234 H 1 UNK 0.0275
177 H55 18.9604 -2.5807 1.8285 H 1 UNK 0.0275
178 H56 16.6923 -13.8344 1.7306 H 1 UNK 0.0278
179 H57 17.9717 -12.8919 2.4570 H 1 UNK 0.0278
180 H58 18.1054 -13.4114 0.7941 H 1 UNK 0.0278
181 H59 13.6427 -12.2815 1.8531 H 1 UNK 0.0317
182 H60 14.8371 -13.5419 1.6187 H 1 UNK 0.0317
183 H61 21.3292 -6.2258 -2.5773 H 1 UNK 0.0258
184 H62 22.3785 -4.9436 -2.0223 H 1 UNK 0.0258
185 H63 20.6812 -4.9247 -1.6075 H 1 UNK 0.0258
186 H64 13.4945 -14.1196 -0.1305 H 1 UNK 0.0328
187 H65 14.3718 -12.8390 -0.9487 H 1 UNK 0.0328
188 H66 30.6113 -7.3670 0.0561 H 1 UNK 0.1659
189 H67 33.0199 -10.1937 0.4962 H 1 UNK 0.0659
190 H68 32.1837 -4.0434 0.7348 H 1 UNK 0.0659
191 H69 30.0460 -2.3741 0.3902 H 1 UNK 0.0639
192 H70 27.7551 -5.1543 -1.5450 H 1 UNK 0.0595
193 H71 26.2112 -4.8655 0.4426 H 1 UNK 0.0352
194 H72 27.4724 -5.5465 1.4188 H 1 UNK 0.0352
195 H73 28.4434 -7.9457 0.2375 H 1 UNK 0.1656
196 H74 26.8594 -11.1594 -1.0627 H 1 UNK 0.0659
197 H75 23.5557 -8.9754 -1.5674 H 1 UNK 0.0278
198 H76 24.2796 -10.3569 -0.7796 H 1 UNK 0.0278
199 H77 24.7747 -9.9139 -2.3957 H 1 UNK 0.0278
200 H78 24.1338 -5.7087 0.1429 H 1 UNK 0.0644
201 H79 34.7080 -9.4178 1.6175 H 1 UNK 0.0317
202 H80 35.5487 -7.9094 1.8683 H 1 UNK 0.0317
203 H81 35.9145 -7.7441 -0.5938 H 1 UNK 0.0328
204 H82 35.1530 -9.3046 -0.7868 H 1 UNK 0.0328
205 H83 35.4673 -5.7856 1.5244 H 1 UNK 0.0278
206 H84 34.2194 -4.7408 2.1600 H 1 UNK 0.0278
207 H85 34.6896 -4.6190 0.4816 H 1 UNK 0.0278
208 H86 27.6220 -1.5307 -0.2234 H 1 UNK 0.0275
209 H87 26.4409 -2.7577 0.1669 H 1 UNK 0.0275
210 H88 26.9428 -2.5239 -1.4904 H 1 UNK 0.0275
211 H89 29.6886 -13.9391 -1.1385 H 1 UNK 0.0278
212 H90 28.4821 -13.1116 -2.0938 H 1 UNK 0.0278
213 H91 28.1631 -13.4856 -0.4171 H 1 UNK 0.0278
214 H92 32.4530 -12.5476 -1.3364 H 1 UNK 0.0317
215 H93 31.4385 -13.6382 -0.4073 H 1 UNK 0.0317
216 H94 24.4220 -6.2646 -2.8128 H 1 UNK 0.0258
217 H95 25.2371 -4.9900 -1.9386 H 1 UNK 0.0258
218 H96 23.4990 -4.9555 -2.1145 H 1 UNK 0.0258
219 H97 32.8293 -13.4131 1.3326 H 1 UNK 0.0328
220 H98 32.4336 -11.7041 1.3920 H 1 UNK 0.0328
@<TRIPOS>BOND
1 6 1 2
2 1 2 1
3 1 3 1
4 4 2 1
5 7 4 2
6 5 3 1
7 4 5 1
8 8 7 1
9 9 8 2
10 10 8 1
11 11 9 1
12 13 11 1
13 12 10 2
14 11 12 1
15 12 33 1
16 14 13 1
17 14 15 1
18 16 14 1
19 26 16 1
20 17 15 1
21 17 19 1
22 16 18 1
23 18 17 1
24 18 25 1
25 20 6 1
26 21 20 2
27 22 20 1
28 19 23 2
29 23 21 1
30 24 22 2
31 23 24 1
32 24 34 1
33 26 36 1
34 41 26 1
35 3 27 1
36 27 28 1
37 28 30 1
38 5 29 1
39 30 31 ar
40 30 32 ar
41 22 35 1
42 35 37 1
43 37 38 1
44 38 39 ar
45 38 40 ar
46 47 42 2
47 42 43 1
48 42 44 1
49 45 43 1
50 48 45 2
51 46 44 1
52 45 46 1
53 49 48 1
54 50 49 2
55 51 49 1
56 52 50 1
57 54 52 1
58 53 51 2
59 52 53 1
60 53 73 1
61 55 54 1
62 55 56 1
63 57 55 1
64 67 57 1
65 58 56 1
66 58 60 1
67 57 59 1
68 59 58 1
69 59 66 1
70 61 47 1
71 62 61 2
72 63 61 1
73 60 64 2
74 64 62 1
75 65 63 2
76 64 65 1
77 65 74 1
78 76 67 1
79 67 77 1
80 44 68 1
81 68 69 1
82 69 71 1
83 46 70 1
84 71 41 1
85 71 72 2
86 63 75 1
87 75 78 1
88 78 79 1
89 79 80 ar
90 79 81 ar
91 87 82 2
92 82 83 1
93 82 84 1
94 85 83 1
95 88 85 2
96 86 84 1
97 85 86 1
98 89 88 1
99 90 89 2
100 91 89 1
101 92 90 1
102 94 92 1
103 93 91 2
104 92 93 1
105 93 114 1
106 95 94 1
107 95 96 1
108 97 95 1
109 107 97 1
110 98 96 1
111 98 100 1
112 97 99 1
113 99 98 1
114 99 106 1
115 101 87 1
116 102 101 2
117 103 101 1
118 100 104 2
119 104 102 1
120 105 103 2
121 104 105 1
122 105 115 1
123 107 76 1
124 107 117 1
125 84 108 1
126 108 109 1
127 109 111 1
128 86 110 1
129 111 112 ar
130 111 113 ar
131 103 116 1
132 116 118 1
133 118 119 1
134 119 120 ar
135 119 121 ar
136 2 122 1
137 6 123 1
138 7 124 1
139 10 125 1
140 11 126 1
141 13 127 1
142 13 128 1
143 15 129 1
144 19 130 1
145 25 131 1
146 25 132 1
147 25 133 1
148 26 134 1
149 27 135 1
150 27 136 1
151 28 137 1
152 28 138 1
153 29 139 1
154 29 140 1
155 29 141 1
156 33 142 1
157 33 143 1
158 33 144 1
159 34 145 1
160 34 146 1
161 34 147 1
162 35 148 1
163 35 149 1
164 36 150 1
165 36 151 1
166 36 152 1
167 37 153 1
168 37 154 1
169 43 155 1
170 47 156 1
171 48 157 1
172 51 158 1
173 52 159 1
174 54 160 1
175 54 161 1
176 56 162 1
177 60 163 1
178 66 164 1
179 66 165 1
180 66 166 1
181 67 167 1
182 68 168 1
183 68 169 1
184 69 170 1
185 69 171 1
186 70 172 1
187 70 173 1
188 70 174 1
189 73 175 1
190 73 176 1
191 73 177 1
192 74 178 1
193 74 179 1
194 74 180 1
195 75 181 1
196 75 182 1
197 77 183 1
198 77 184 1
199 77 185 1
200 78 186 1
201 78 187 1
202 83 188 1
203 87 189 1
204 88 190 1
205 91 191 1
206 92 192 1
207 94 193 1
208 94 194 1
209 96 195 1
210 100 196 1
211 106 197 1
212 106 198 1
213 106 199 1
214 107 200 1
215 108 201 1
216 108 202 1
217 109 203 1
218 109 204 1
219 110 205 1
220 110 206 1
221 110 207 1
222 114 208 1
223 114 209 1
224 114 210 1
225 115 211 1
226 115 212 1
227 115 213 1
228 116 214 1
229 116 215 1
230 117 216 1
231 117 217 1
232 117 218 1
233 118 219 1
234 118 220 1
@<TRIPOS>MOLECULE
FDBD00572
58 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -6.6212 -0.8280 -1.2347 S.2 1 UNK -0.1014
2 O 2.0411 -1.3101 2.3171 O.3 1 UNK -0.3808
3 O1 2.7555 -2.6027 -1.1427 O.2 1 UNK -0.2752
4 N -1.8189 0.1250 0.0552 N.4 1 UNK 0.2356
5 N1 2.3449 -0.4328 -0.3073 N.am 1 UNK -0.2627
6 C 1.0231 -0.6886 0.2441 C.3 1 UNK 0.0750
7 C1 0.4710 0.6144 0.8544 C.3 1 UNK 0.0117
8 C2 0.0835 -1.1439 -0.8894 C.3 1 UNK 0.0117
9 C3 -1.0142 0.5244 1.2163 C.3 1 UNK -0.0298
10 C4 -1.3889 -1.1766 -0.4705 C.3 1 UNK -0.0298
11 C5 1.1627 -1.7816 1.3152 C.3 1 UNK 0.0694
12 C6 -3.2395 0.0940 0.4022 C.3 1 UNK -0.0273
13 C7 2.9081 0.9041 -0.1796 C.ar 1 UNK 0.0370
14 C8 3.1092 -1.4342 -0.9654 C.2 1 UNK 0.2201
15 C9 -4.1123 0.3111 -0.8355 C.3 1 UNK 0.0189
16 C10 4.4918 -0.9945 -1.4385 C.3 1 UNK 0.0217
17 C11 2.6775 1.8557 -1.1732 C.ar 1 UNK -0.0402
18 C12 3.6774 1.2335 0.9364 C.ar 1 UNK -0.0402
19 C13 -5.5792 0.3033 -0.4823 C.ar 1 UNK -0.0052
20 C14 2.2256 -2.2691 3.3536 C.3 1 UNK 0.0365
21 C15 5.2531 -2.1045 -2.1473 C.3 1 UNK -0.0570
22 C16 3.2164 3.1364 -1.0510 C.ar 1 UNK -0.0600
23 C17 4.2163 2.5143 1.0586 C.ar 1 UNK -0.0600
24 C18 -6.2514 1.1149 0.4050 C.ar 1 UNK -0.0514
25 C19 3.9857 3.4657 0.0649 C.ar 1 UNK -0.0616
26 C20 -7.6404 0.8035 0.4680 C.ar 1 UNK -0.0545
27 C21 -7.9768 -0.2338 -0.3735 C.ar 1 UNK -0.0241
28 H -1.6765 0.8202 -0.6775 H 1 UNK 0.2033
29 H1 0.6017 1.4050 0.1453 H 1 UNK 0.0339
30 H2 1.0103 0.7966 1.7604 H 1 UNK 0.0339
31 H3 0.3722 -2.1272 -1.1971 H 1 UNK 0.0339
32 H4 0.1740 -0.4334 -1.6843 H 1 UNK 0.0339
33 H5 -1.1408 -0.1990 1.9945 H 1 UNK 0.0815
34 H6 -1.3433 1.4891 1.5417 H 1 UNK 0.0815
35 H7 -1.9886 -1.4251 -1.3211 H 1 UNK 0.0815
36 H8 -1.5063 -1.9095 0.3002 H 1 UNK 0.0815
37 H9 0.2052 -1.9931 1.7435 H 1 UNK 0.0581
38 H10 1.5485 -2.6791 0.8786 H 1 UNK 0.0581
39 H11 -3.4427 0.8672 1.1134 H 1 UNK 0.0818
40 H12 -3.4680 -0.8660 0.8158 H 1 UNK 0.0818
41 H13 -3.9194 -0.4715 -1.5393 H 1 UNK 0.0370
42 H14 -3.8716 1.2659 -1.2543 H 1 UNK 0.0370
43 H15 5.0598 -0.6794 -0.5882 H 1 UNK 0.0356
44 H16 4.3540 -0.1991 -2.1408 H 1 UNK 0.0356
45 H17 2.1081 1.6121 -1.9987 H 1 UNK 0.0636
46 H18 3.8479 0.5296 1.6716 H 1 UNK 0.0636
47 H19 2.8948 -1.8747 4.0894 H 1 UNK 0.0523
48 H20 2.6380 -3.1659 2.9405 H 1 UNK 0.0523
49 H21 1.2826 -2.4873 3.8096 H 1 UNK 0.0523
50 H22 5.4085 -2.9188 -1.4707 H 1 UNK 0.0234
51 H23 6.1993 -1.7318 -2.4801 H 1 UNK 0.0234
52 H24 4.6871 -2.4437 -2.9896 H 1 UNK 0.0234
53 H25 3.0459 3.8403 -1.7862 H 1 UNK 0.0618
54 H26 4.7856 2.7580 1.8842 H 1 UNK 0.0618
55 H27 -5.8018 1.8607 0.9589 H 1 UNK 0.0626
56 H28 4.3843 4.4133 0.1554 H 1 UNK 0.0618
57 H29 -8.3151 1.2972 1.0730 H 1 UNK 0.0623
58 H30 -8.9331 -0.6087 -0.4732 H 1 UNK 0.0693
@<TRIPOS>BOND
1 1 19 ar
2 1 27 ar
3 2 11 1
4 2 20 1
5 3 14 2
6 4 9 1
7 4 10 1
8 4 12 1
9 5 6 1
10 5 13 1
11 5 14 am
12 6 7 1
13 6 8 1
14 6 11 1
15 7 9 1
16 8 10 1
17 12 15 1
18 13 17 ar
19 13 18 ar
20 14 16 1
21 15 19 1
22 16 21 1
23 17 22 ar
24 18 23 ar
25 19 24 ar
26 22 25 ar
27 23 25 ar
28 24 26 ar
29 26 27 ar
30 4 28 1
31 7 29 1
32 7 30 1
33 8 31 1
34 8 32 1
35 9 33 1
36 9 34 1
37 10 35 1
38 10 36 1
39 11 37 1
40 11 38 1
41 12 39 1
42 12 40 1
43 15 41 1
44 15 42 1
45 16 43 1
46 16 44 1
47 17 45 1
48 18 46 1
49 20 47 1
50 20 48 1
51 20 49 1
52 21 50 1
53 21 51 1
54 21 52 1
55 22 53 1
56 23 54 1
57 24 55 1
58 25 56 1
59 26 57 1
60 27 58 1
@<TRIPOS>MOLECULE
FDBD00573
26 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.1049 -1.2086 -0.8358 S.3 1 UNK -0.1180
2 O -1.5844 0.2040 0.8145 O.3 1 UNK -0.3030
3 O1 -3.4197 1.8189 -0.5143 O.3 1 UNK -0.3916
4 O2 1.5655 -2.3556 0.3684 O.2 1 UNK -0.1731
5 N 0.5818 -0.2866 0.1062 N.am 1 UNK -0.0696
6 N1 2.9565 -0.5831 0.0947 N.am 1 UNK 0.0924
7 N2 4.3762 1.2376 -0.1846 N.pl3 1 UNK -0.2478
8 C -0.7575 -0.7937 0.2047 C.3 1 UNK 0.2760
9 C1 -1.3380 -1.1114 -1.1652 C.3 1 UNK 0.0856
10 C2 -2.9513 -0.2048 0.6657 C.3 1 UNK 0.1341
11 C3 -3.8265 1.0329 0.5942 C.3 1 UNK 0.0800
12 C4 0.7451 1.0664 -0.0812 C.2 1 UNK 0.1813
13 C5 1.6940 -1.1418 0.1989 C.2 1 UNK 0.6205
14 C6 1.9504 1.6231 -0.1826 C.2 1 UNK 0.0901
15 C7 3.1128 0.7025 -0.0836 C.2 1 UNK 0.3160
16 H -3.9740 2.6131 -0.5683 H 1 UNK 0.2095
17 H1 5.1652 0.6520 -0.1227 H 1 UNK 0.2883
18 H2 4.4913 2.2061 -0.3187 H 1 UNK 0.2883
19 H3 -0.7298 -1.6922 0.7851 H 1 UNK 0.1419
20 H4 -1.1188 -0.3337 -1.8666 H 1 UNK 0.0469
21 H5 -0.9378 -2.0042 -1.5985 H 1 UNK 0.0469
22 H6 -3.2664 -0.7960 1.5000 H 1 UNK 0.0738
23 H7 -4.8494 0.7432 0.4732 H 1 UNK 0.0592
24 H8 -3.7280 1.5996 1.4965 H 1 UNK 0.0592
25 H9 -0.0912 1.6677 -0.1451 H 1 UNK 0.1375
26 H10 2.0708 2.6385 -0.3223 H 1 UNK 0.0757
@<TRIPOS>BOND
1 1 9 1
2 1 10 1
3 2 8 1
4 2 10 1
5 3 11 1
6 4 13 2
7 5 8 1
8 5 12 1
9 5 13 am
10 6 13 1
11 6 15 2
12 7 15 1
13 8 9 1
14 10 11 1
15 12 14 2
16 14 15 1
17 3 16 1
18 7 17 1
19 7 18 1
20 8 19 1
21 9 20 1
22 9 21 1
23 10 22 1
24 11 23 1
25 11 24 1
26 12 25 1
27 14 26 1
@<TRIPOS>MOLECULE
FDBD00574
43 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P 2.5682 -0.6734 -1.2736 P.3 1 UNK 0.3712
2 P1 1.7834 1.8118 0.5149 P.3 1 UNK 0.3712
3 O 3.2202 -0.1722 1.1571 O.3 1 UNK -0.3670
4 O1 3.2865 -2.0745 -0.9080 O.3 1 UNK -0.3217
5 O2 3.8058 0.2810 -1.6914 O.3 1 UNK -0.3217
6 O3 3.1318 2.4778 -0.0747 O.3 1 UNK -0.3217
7 O4 1.8907 2.0685 2.1066 O.3 1 UNK -0.3217
8 O5 1.4755 -0.7592 -2.2966 O.2 1 UNK -0.2551
9 O6 0.5080 2.3013 -0.1065 O.2 1 UNK -0.2551
10 N -1.3755 -1.6420 1.0038 N.4 1 UNK 0.2332
11 C 2.0457 0.0048 0.3509 C.3 1 UNK 0.2719
12 C1 0.9388 -0.8499 1.0050 C.3 1 UNK 0.0394
13 C2 -0.4112 -0.8038 0.2960 C.3 1 UNK -0.0283
14 C3 -2.6832 -1.5834 0.3505 C.3 1 UNK -0.0322
15 C4 -3.1929 -0.1437 0.3120 C.3 1 UNK -0.0125
16 C5 -4.5706 -0.0623 -0.3489 C.3 1 UNK -0.0485
17 C6 -0.9010 -3.0244 1.0714 C.3 1 UNK -0.0431
18 C7 -5.0686 1.3811 -0.4212 C.3 1 UNK -0.0557
19 C8 -6.4517 1.4626 -1.0471 C.3 1 UNK -0.0653
20 H 3.9492 0.3483 0.7850 H 1 UNK 0.2117
21 H1 3.5953 -2.5017 -1.7223 H 1 UNK 0.2198
22 H2 4.1564 -0.0017 -2.5505 H 1 UNK 0.2198
23 H3 3.0657 3.4440 -0.0204 H 1 UNK 0.2198
24 H4 1.7629 3.0121 2.2913 H 1 UNK 0.2198
25 H5 -1.4729 -1.2864 1.9548 H 1 UNK 0.2030
26 H6 0.7998 -0.5030 2.0076 H 1 UNK 0.0357
27 H7 1.2719 -1.8653 0.9506 H 1 UNK 0.0357
28 H8 -0.7665 0.2053 0.2755 H 1 UNK 0.0815
29 H9 -0.2959 -1.1680 -0.7035 H 1 UNK 0.0815
30 H10 -3.3772 -2.1891 0.8950 H 1 UNK 0.0814
31 H11 -2.5880 -1.9457 -0.6518 H 1 UNK 0.0814
32 H12 -2.5030 0.4561 -0.2440 H 1 UNK 0.0317
33 H13 -3.2776 0.2129 1.3173 H 1 UNK 0.0317
34 H14 -5.2655 -0.6424 0.2216 H 1 UNK 0.0267
35 H15 -4.4892 -0.4414 -1.3462 H 1 UNK 0.0267
36 H16 -0.7932 -3.4134 0.0804 H 1 UNK 0.0777
37 H17 -1.6078 -3.6180 1.6126 H 1 UNK 0.0777
38 H18 0.0450 -3.0528 1.5706 H 1 UNK 0.0777
39 H19 -4.3855 1.9554 -1.0114 H 1 UNK 0.0263
40 H20 -5.1279 1.7661 0.5754 H 1 UNK 0.0263
41 H21 -6.4141 1.0816 -2.0462 H 1 UNK 0.0230
42 H22 -6.7750 2.4824 -1.0662 H 1 UNK 0.0230
43 H23 -7.1395 0.8812 -0.4693 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 4 1
2 1 5 1
3 1 8 2
4 1 11 1
5 2 6 1
6 2 7 1
7 2 9 2
8 2 11 1
9 3 11 1
10 10 13 1
11 10 14 1
12 10 17 1
13 11 12 1
14 12 13 1
15 14 15 1
16 15 16 1
17 16 18 1
18 18 19 1
19 3 20 1
20 4 21 1
21 5 22 1
22 6 23 1
23 7 24 1
24 10 25 1
25 12 26 1
26 12 27 1
27 13 28 1
28 13 29 1
29 14 30 1
30 14 31 1
31 15 32 1
32 15 33 1
33 16 34 1
34 16 35 1
35 17 36 1
36 17 37 1
37 17 38 1
38 18 39 1
39 18 40 1
40 19 41 1
41 19 42 1
42 19 43 1
@<TRIPOS>MOLECULE
FDBD00575
36 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.8974 -0.2528 -1.9879 O.2 1 UNK -0.2524
2 N 0.3616 -0.5880 -0.0891 N.am 1 UNK -0.2754
3 N1 3.1185 0.0140 0.3943 N.4 1 UNK 0.2353
4 N2 -1.9281 0.1013 0.0409 N.am 1 UNK -0.2860
5 C 0.7768 -0.0525 1.2125 C.3 1 UNK 0.0564
6 C1 1.4190 -1.2993 -0.8050 C.3 1 UNK 0.0564
7 C2 2.0582 0.7776 1.0695 C.3 1 UNK -0.0159
8 C3 2.6699 -0.4323 -0.9337 C.3 1 UNK -0.0159
9 C4 -0.8241 -0.2454 -0.7523 C.2 1 UNK 0.3051
10 C5 4.3368 0.8146 0.2825 C.3 1 UNK -0.0430
11 C6 -2.9077 1.0438 -0.4811 C.3 1 UNK 0.0133
12 C7 -2.3305 -0.6189 1.2472 C.3 1 UNK 0.0133
13 C8 -2.5476 2.4717 -0.1265 C.3 1 UNK -0.0492
14 C9 -3.3054 -1.7336 0.9287 C.3 1 UNK -0.0492
15 H 3.3267 -0.8112 0.9566 H 1 UNK 0.2032
16 H1 0.9569 -0.8644 1.8858 H 1 UNK 0.0518
17 H2 -0.0016 0.5763 1.5915 H 1 UNK 0.0518
18 H3 1.0685 -1.5556 -1.7829 H 1 UNK 0.0518
19 H4 1.6703 -2.1816 -0.2543 H 1 UNK 0.0518
20 H5 1.8425 1.6554 0.4969 H 1 UNK 0.0830
21 H6 2.4019 1.0386 2.0486 H 1 UNK 0.0830
22 H7 3.4485 -1.0019 -1.3966 H 1 UNK 0.0830
23 H8 2.4399 0.4254 -1.5306 H 1 UNK 0.0830
24 H9 4.1380 1.6864 -0.3051 H 1 UNK 0.0778
25 H10 5.1029 0.2344 -0.1880 H 1 UNK 0.0778
26 H11 4.6611 1.1088 1.2588 H 1 UNK 0.0778
27 H12 -3.8669 0.8138 -0.0664 H 1 UNK 0.0462
28 H13 -2.9230 0.9562 -1.5474 H 1 UNK 0.0462
29 H14 -2.7960 0.0677 1.9231 H 1 UNK 0.0462
30 H15 -1.4566 -1.0525 1.6867 H 1 UNK 0.0462
31 H16 -2.5269 2.5805 0.9377 H 1 UNK 0.0245
32 H17 -3.2775 3.1365 -0.5389 H 1 UNK 0.0245
33 H18 -1.5840 2.7067 -0.5279 H 1 UNK 0.0245
34 H19 -4.1881 -1.3201 0.4874 H 1 UNK 0.0245
35 H20 -3.5649 -2.2488 1.8299 H 1 UNK 0.0245
36 H21 -2.8518 -2.4193 0.2439 H 1 UNK 0.0245
@<TRIPOS>BOND
1 1 9 2
2 2 5 1
3 2 6 1
4 2 9 am
5 3 7 1
6 3 8 1
7 3 10 1
8 4 9 am
9 4 11 1
10 4 12 1
11 5 7 1
12 6 8 1
13 11 13 1
14 12 14 1
15 3 15 1
16 5 16 1
17 5 17 1
18 6 18 1
19 6 19 1
20 7 20 1
21 7 21 1
22 8 22 1
23 8 23 1
24 10 24 1
25 10 25 1
26 10 26 1
27 11 27 1
28 11 28 1
29 12 29 1
30 12 30 1
31 13 31 1
32 13 32 1
33 13 33 1
34 14 34 1
35 14 35 1
36 14 36 1
@<TRIPOS>MOLECULE
FDBD00576
30 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -0.7173 -0.9249 1.9199 F 1 UNK -0.2048
2 O 5.4350 -0.5394 -0.3100 O.co2 1 UNK -0.5492
3 O1 3.5304 -1.7672 -0.2791 O.co2 1 UNK -0.5492
4 C 3.3450 0.6677 -0.2224 C.3 1 UNK 0.0209
5 C1 1.8621 0.5114 -0.1994 C.ar 1 UNK -0.0363
6 C2 -0.9124 0.2190 -0.1559 C.ar 1 UNK 0.0173
7 C3 1.2465 -0.1455 0.8662 C.ar 1 UNK -0.0221
8 C4 1.0906 1.0220 -1.2432 C.ar 1 UNK -0.0572
9 C5 -0.1406 -0.2915 0.8881 C.ar 1 UNK 0.1313
10 C6 -0.2965 0.8758 -1.2215 C.ar 1 UNK -0.0510
11 C7 3.9071 1.4793 0.9626 C.3 1 UNK -0.0532
12 C8 -2.3513 0.0701 -0.1377 C.ar 1 UNK -0.0151
13 C9 4.0829 -0.6748 -0.2757 C.2 1 UNK 0.0489
14 C10 -2.9442 -1.0515 -0.7173 C.ar 1 UNK -0.0539
15 C11 -3.1459 1.0497 0.4579 C.ar 1 UNK -0.0539
16 C12 -4.3317 -1.1935 -0.7013 C.ar 1 UNK -0.0612
17 C13 -4.5334 0.9075 0.4742 C.ar 1 UNK -0.0612
18 C14 -5.1264 -0.2141 -0.1054 C.ar 1 UNK -0.0617
19 H 3.5239 1.2149 -1.1243 H 1 UNK 0.0406
20 H1 1.8173 -0.5235 1.6384 H 1 UNK 0.0649
21 H2 1.5460 1.5080 -2.0316 H 1 UNK 0.0621
22 H3 -0.8672 1.2536 -1.9939 H 1 UNK 0.0625
23 H4 3.7361 0.9451 1.8738 H 1 UNK 0.0239
24 H5 3.4169 2.4293 1.0087 H 1 UNK 0.0239
25 H6 4.9583 1.6266 0.8274 H 1 UNK 0.0239
26 H7 -2.3563 -1.7763 -1.1580 H 1 UNK 0.0624
27 H8 -2.7072 1.8797 0.8865 H 1 UNK 0.0624
28 H9 -4.7704 -2.0232 -1.1304 H 1 UNK 0.0618
29 H10 -5.1212 1.6321 0.9151 H 1 UNK 0.0618
30 H11 -6.1529 -0.3194 -0.0934 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 1
2 2 13 ar
3 3 13 ar
4 4 5 1
5 4 11 1
6 4 13 1
7 5 7 ar
8 5 8 ar
9 6 9 ar
10 6 10 ar
11 6 12 1
12 7 9 ar
13 8 10 ar
14 12 14 ar
15 12 15 ar
16 14 16 ar
17 15 17 ar
18 16 18 ar
19 17 18 ar
20 4 19 1
21 7 20 1
22 8 21 1
23 10 22 1
24 11 23 1
25 11 24 1
26 11 25 1
27 14 26 1
28 15 27 1
29 16 28 1
30 17 29 1
31 18 30 1
@<TRIPOS>MOLECULE
FDBD00577
46 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.6788 1.4919 0.3527 S.3 1 UNK -0.1275
2 O 1.7832 -2.7264 -0.8387 O.2 1 UNK -0.2734
3 O1 5.9270 -0.3228 0.5727 O.co2 1 UNK -0.5478
4 O2 4.9512 0.9267 -1.0651 O.co2 1 UNK -0.5478
5 O3 -1.2134 -2.4582 -1.4958 O.2 1 UNK -0.2700
6 O4 -4.2840 -1.7120 1.2969 O.2 1 UNK -0.3586
7 N 2.7720 -0.5847 -0.8205 N.am 1 UNK -0.2761
8 N1 -0.4168 -0.4137 -0.7885 N.am 1 UNK -0.2976
9 N2 -4.2350 -0.3278 1.1841 N.ar 1 UNK -0.0773
10 C 1.9302 0.5509 -1.1996 C.3 1 UNK 0.1003
11 C1 2.7935 0.3961 1.3632 C.3 1 UNK 0.0366
12 C2 3.5919 -0.4710 0.3639 C.3 1 UNK 0.0807
13 C3 0.8348 -0.4678 -1.5559 C.3 1 UNK 0.1279
14 C4 1.8275 -1.5381 -1.0621 C.2 1 UNK 0.2401
15 C5 3.6715 1.2696 2.2651 C.3 1 UNK -0.0486
16 C6 1.8931 -0.4839 2.2465 C.3 1 UNK -0.0486
17 C7 4.8677 0.1332 -0.1393 C.2 1 UNK 0.0635
18 C8 -1.3677 -1.4413 -0.8201 C.2 1 UNK 0.2502
19 C9 -2.5547 -1.2551 0.0251 C.ar 1 UNK 0.1060
20 C10 -3.1763 -0.0816 0.4073 C.ar 1 UNK 0.1257
21 C11 -3.2605 -2.2557 0.5899 C.ar 1 UNK 0.1469
22 C12 -2.8196 1.2728 0.0740 C.ar 1 UNK 0.0044
23 C13 -3.1673 -3.7220 0.6045 C.3 1 UNK -0.0029
24 C14 -3.3531 1.8711 -1.0653 C.ar 1 UNK -0.0524
25 C15 -1.9419 1.9800 0.8925 C.ar 1 UNK -0.0524
26 C16 -3.0073 3.1834 -1.3877 C.ar 1 UNK -0.0611
27 C17 -1.5960 3.2924 0.5701 C.ar 1 UNK -0.0611
28 C18 -2.1287 3.8941 -0.5699 C.ar 1 UNK -0.0617
29 H -0.5942 0.3770 -0.2294 H 1 UNK 0.1499
30 H1 2.1557 1.3110 -1.9182 H 1 UNK 0.0640
31 H2 3.8297 -1.3756 0.8836 H 1 UNK 0.0576
32 H3 0.3800 -0.4721 -2.5244 H 1 UNK 0.0622
33 H4 4.3023 1.8863 1.6596 H 1 UNK 0.0244
34 H5 4.2760 0.6442 2.8882 H 1 UNK 0.0244
35 H6 3.0493 1.8884 2.8774 H 1 UNK 0.0244
36 H7 1.2753 -1.0984 1.6255 H 1 UNK 0.0244
37 H8 1.2754 0.1394 2.8588 H 1 UNK 0.0244
38 H9 2.5021 -1.1049 2.8697 H 1 UNK 0.0244
39 H10 -3.9608 -4.1239 1.1992 H 1 UNK 0.0309
40 H11 -2.2261 -4.0154 1.0204 H 1 UNK 0.0309
41 H12 -3.2471 -4.0944 -0.3954 H 1 UNK 0.0309
42 H13 -4.0030 1.3444 -1.6697 H 1 UNK 0.0624
43 H14 -1.5483 1.5339 1.7358 H 1 UNK 0.0624
44 H15 -3.4015 3.6285 -2.2312 H 1 UNK 0.0618
45 H16 -0.9459 3.8181 1.1751 H 1 UNK 0.0618
46 H17 -1.8729 4.8650 -0.8083 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 10 1
2 1 11 1
3 2 14 2
4 3 17 ar
5 4 17 ar
6 5 18 2
7 6 9 ar
8 6 21 ar
9 7 10 1
10 7 12 1
11 7 14 am
12 8 13 1
13 8 18 am
14 9 20 ar
15 10 13 1
16 11 12 1
17 11 15 1
18 11 16 1
19 12 17 1
20 13 14 1
21 18 19 1
22 19 20 ar
23 19 21 ar
24 20 22 1
25 21 23 1
26 22 24 ar
27 22 25 ar
28 24 26 ar
29 25 27 ar
30 26 28 ar
31 27 28 ar
32 8 29 1
33 10 30 1
34 12 31 1
35 13 32 1
36 15 33 1
37 15 34 1
38 15 35 1
39 16 36 1
40 16 37 1
41 16 38 1
42 23 39 1
43 23 40 1
44 23 41 1
45 24 42 1
46 25 43 1
47 26 44 1
48 27 45 1
49 28 46 1
@<TRIPOS>MOLECULE
FDBD00578
38 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.7577 -1.8892 0.5407 O.3 1 UNK -0.5029
2 O1 4.8778 -0.2391 0.4097 O.3 1 UNK -0.5033
3 N -2.7275 1.6804 -0.0774 N.4 1 UNK 0.2390
4 C -1.3737 1.1473 0.2256 C.3 1 UNK 0.0096
5 C1 -1.2651 -0.3657 0.0082 C.ar 1 UNK 0.0116
6 C2 -0.2863 1.8505 -0.6184 C.3 1 UNK 0.0206
7 C3 -2.4274 -1.1613 -0.0121 C.ar 1 UNK -0.0333
8 C4 -3.7467 0.8881 0.6293 C.3 1 UNK -0.0275
9 C5 -3.7897 -0.5308 0.0701 C.3 1 UNK 0.0132
10 C6 0.0162 -0.9626 -0.1079 C.ar 1 UNK -0.0053
11 C7 1.0853 1.2772 -0.3404 C.ar 1 UNK -0.0303
12 C8 1.2238 -0.1054 -0.0907 C.ar 1 UNK 0.0310
13 C9 -2.8681 3.0896 0.3047 C.3 1 UNK -0.0425
14 C10 -2.3218 -2.5455 -0.1778 C.ar 1 UNK -0.0579
15 C11 0.0823 -2.3582 -0.2706 C.ar 1 UNK -0.0534
16 C12 2.2101 2.1156 -0.3745 C.ar 1 UNK -0.0541
17 C13 2.5161 -0.5971 0.1660 C.ar 1 UNK 0.1664
18 C14 -1.0726 -3.1405 -0.3032 C.ar 1 UNK -0.0609
19 C15 3.6308 0.2464 0.1472 C.ar 1 UNK 0.1589
20 C16 3.4789 1.6002 -0.1286 C.ar 1 UNK -0.0162
21 H 2.0537 -2.5067 0.5743 H 1 UNK 0.2923
22 H1 4.9962 -1.1494 0.5974 H 1 UNK 0.2923
23 H2 -2.8584 1.6124 -1.0867 H 1 UNK 0.2037
24 H3 -1.2147 1.3496 1.2642 H 1 UNK 0.0907
25 H4 -0.2821 2.8938 -0.3811 H 1 UNK 0.0372
26 H5 -0.5118 1.6971 -1.6531 H 1 UNK 0.0372
27 H6 -4.7042 1.3481 0.5009 H 1 UNK 0.0818
28 H7 -3.4987 0.8469 1.6694 H 1 UNK 0.0818
29 H8 -4.4073 -1.1309 0.7052 H 1 UNK 0.0365
30 H9 -4.1818 -0.4757 -0.9239 H 1 UNK 0.0365
31 H10 -2.7346 3.1875 1.3618 H 1 UNK 0.0778
32 H11 -3.8435 3.4367 0.0347 H 1 UNK 0.0778
33 H12 -2.1287 3.6725 -0.2037 H 1 UNK 0.0778
34 H13 -3.1740 -3.1268 -0.2070 H 1 UNK 0.0620
35 H14 1.0037 -2.8127 -0.3678 H 1 UNK 0.0624
36 H15 2.0956 3.1198 -0.5831 H 1 UNK 0.0622
37 H16 -0.9987 -4.1631 -0.4207 H 1 UNK 0.0618
38 H17 4.3035 2.2203 -0.1509 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 17 1
2 2 19 1
3 3 4 1
4 3 8 1
5 3 13 1
6 4 5 1
7 4 6 1
8 5 7 ar
9 5 10 ar
10 6 11 1
11 7 9 1
12 7 14 ar
13 8 9 1
14 10 12 1
15 10 15 ar
16 11 12 ar
17 11 16 ar
18 12 17 ar
19 14 18 ar
20 15 18 ar
21 16 20 ar
22 17 19 ar
23 19 20 ar
24 1 21 1
25 2 22 1
26 3 23 1
27 4 24 1
28 6 25 1
29 6 26 1
30 8 27 1
31 8 28 1
32 9 29 1
33 9 30 1
34 13 31 1
35 13 32 1
36 13 33 1
37 14 34 1
38 15 35 1
39 16 36 1
40 18 37 1
41 20 38 1
@<TRIPOS>MOLECULE
FDBD00579
45 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 1.6246 4.9026 -0.1871 F 1 UNK -0.2055
2 O -0.3017 -1.8571 -0.1168 O.3 1 UNK -0.4913
3 O1 -4.3727 0.3262 -1.5001 O.3 1 UNK -0.4525
4 O2 -5.2213 0.3613 0.7554 O.3 1 UNK -0.4526
5 N 3.6671 -3.1817 -0.3814 N.4 1 UNK 0.2273
6 C 2.3480 -0.6677 0.3573 C.3 1 UNK -0.0003
7 C1 1.9253 -1.4793 -0.8952 C.3 1 UNK 0.0401
8 C2 3.8087 -0.9861 0.7283 C.3 1 UNK -0.0052
9 C3 2.2557 -2.9711 -0.7023 C.3 1 UNK -0.0271
10 C4 4.0394 -2.4899 0.8505 C.3 1 UNK -0.0331
11 C5 0.4314 -1.3243 -1.2018 C.3 1 UNK 0.0978
12 C6 2.1531 0.8325 0.2108 C.ar 1 UNK -0.0434
13 C7 1.7840 1.5936 1.3163 C.ar 1 UNK -0.0556
14 C8 2.3453 1.4373 -1.0284 C.ar 1 UNK -0.0556
15 C9 1.6053 2.9704 1.1816 C.ar 1 UNK -0.0262
16 C10 2.1668 2.8141 -1.1631 C.ar 1 UNK -0.0262
17 C11 -1.5349 -1.3062 0.1359 C.ar 1 UNK 0.1242
18 C12 1.7968 3.5808 -0.0580 C.ar 1 UNK 0.1234
19 C13 -2.2750 -0.7777 -0.9169 C.ar 1 UNK 0.0256
20 C14 -2.0193 -1.2903 1.4496 C.ar 1 UNK -0.0162
21 C15 -3.5073 -0.2365 -0.6133 C.ar 1 UNK 0.1697
22 C16 -3.9918 -0.2163 0.6748 C.ar 1 UNK 0.1665
23 C17 -3.2707 -0.7364 1.7300 C.ar 1 UNK -0.0127
24 C18 -5.4569 0.7018 -0.6262 C.3 1 UNK 0.2332
25 H 4.2388 -2.8267 -1.1479 H 1 UNK 0.2013
26 H1 3.8220 -4.1812 -0.2492 H 1 UNK 0.2013
27 H2 1.6952 -0.9742 1.1477 H 1 UNK 0.0356
28 H3 2.4773 -1.0894 -1.7248 H 1 UNK 0.0392
29 H4 4.0388 -0.5218 1.6644 H 1 UNK 0.0323
30 H5 4.4419 -0.6112 -0.0485 H 1 UNK 0.0323
31 H6 1.6582 -3.3569 0.0971 H 1 UNK 0.0818
32 H7 2.0460 -3.4780 -1.6210 H 1 UNK 0.0818
33 H8 5.0747 -2.6692 1.0526 H 1 UNK 0.0814
34 H9 3.4302 -2.8633 1.6470 H 1 UNK 0.0814
35 H10 0.1930 -0.2886 -1.3258 H 1 UNK 0.0701
36 H11 0.1843 -1.8435 -2.1042 H 1 UNK 0.0701
37 H12 1.6430 1.1406 2.2328 H 1 UNK 0.0621
38 H13 2.6190 0.8686 -1.8449 H 1 UNK 0.0621
39 H14 1.3314 3.5375 1.9991 H 1 UNK 0.0646
40 H15 2.3084 3.2655 -2.0803 H 1 UNK 0.0646
41 H16 -1.9171 -0.7900 -1.8848 H 1 UNK 0.0692
42 H17 -1.4503 -1.6889 2.2127 H 1 UNK 0.0655
43 H18 -3.6427 -0.7169 2.6924 H 1 UNK 0.0656
44 H19 -6.3447 0.2016 -0.9525 H 1 UNK 0.1166
45 H20 -5.5511 1.7664 -0.6782 H 1 UNK 0.1166
@<TRIPOS>BOND
1 1 18 1
2 2 11 1
3 2 17 1
4 3 21 1
5 3 24 1
6 4 22 1
7 4 24 1
8 5 9 1
9 5 10 1
10 6 7 1
11 6 8 1
12 6 12 1
13 7 9 1
14 7 11 1
15 8 10 1
16 12 13 ar
17 12 14 ar
18 13 15 ar
19 14 16 ar
20 15 18 ar
21 16 18 ar
22 17 19 ar
23 17 20 ar
24 19 21 ar
25 20 23 ar
26 21 22 ar
27 22 23 ar
28 5 25 1
29 5 26 1
30 6 27 1
31 7 28 1
32 8 29 1
33 8 30 1
34 9 31 1
35 9 32 1
36 10 33 1
37 10 34 1
38 11 35 1
39 11 36 1
40 13 37 1
41 14 38 1
42 15 39 1
43 16 40 1
44 19 41 1
45 20 42 1
46 23 43 1
47 24 44 1
48 24 45 1
@<TRIPOS>MOLECULE
FDBD00580
54 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.5459 0.6688 0.0908 O.3 1 UNK -0.4251
2 O1 -2.2057 -3.5654 -0.0675 O.2 1 UNK -0.2967
3 O2 2.8561 -3.3896 -0.1162 O.2 1 UNK -0.2965
4 O3 -5.0111 0.6324 -1.4749 O.co2 1 UNK -0.5442
5 O4 -5.5347 0.5825 0.7508 O.co2 1 UNK -0.5442
6 O5 4.6011 2.1653 0.1508 O.co2 1 UNK -0.5425
7 O6 6.1040 0.4443 0.0528 O.co2 1 UNK -0.5425
8 N -2.3086 0.5063 0.1413 N.4 1 UNK 0.2447
9 C -1.0380 -0.1337 0.0873 C.3 1 UNK -0.0002
10 C1 0.1832 0.5679 0.1079 C.3 1 UNK 0.0752
11 C2 -0.9664 -1.5435 -0.0004 C.3 1 UNK 0.0619
12 C3 0.2863 2.0562 0.2768 C.3 1 UNK -0.0379
13 C4 1.4102 -0.1040 0.0631 C.3 1 UNK 0.1760
14 C5 1.4470 -1.4924 -0.0084 C.3 1 UNK 0.0909
15 C6 0.2610 -2.2217 -0.0427 C.3 1 UNK -0.0213
16 C7 -2.3122 1.9479 0.3949 C.3 1 UNK -0.0339
17 C8 -3.4565 -0.2610 -0.0343 C.3 1 UNK 0.0266
18 C9 0.2545 2.7876 -1.0682 C.3 1 UNK -0.0552
19 C10 -2.2149 -2.3410 -0.0586 C.2 1 UNK 0.1475
20 C11 -3.4907 -1.5973 -0.1285 C.3 1 UNK 0.0548
21 C12 2.7532 -2.1723 -0.0537 C.2 1 UNK 0.1521
22 C13 -2.3782 2.2155 1.8863 C.3 1 UNK -0.0244
23 C14 0.3272 4.2955 -0.8878 C.3 1 UNK -0.0653
24 C15 3.7643 0.0247 0.0495 C.3 1 UNK 0.2053
25 C16 3.9443 -1.2998 -0.0182 C.3 1 UNK 0.0843
26 C17 -4.7828 0.3605 -0.1755 C.2 1 UNK 0.0899
27 C18 4.9615 0.8664 0.0827 C.2 1 UNK 0.1225
28 H 2.5216 1.1892 0.9090 H 1 UNK 0.4894
29 H1 -3.2904 0.7460 0.0035 H 1 UNK 0.2043
30 H2 -1.5185 0.8051 0.2679 H 1 UNK 0.0864
31 H3 -0.6291 0.4318 -0.5751 H 1 UNK 0.0435
32 H4 -0.3548 -0.7030 0.2532 H 1 UNK 0.0433
33 H5 1.2061 2.2850 0.7732 H 1 UNK 0.0272
34 H6 -0.5545 2.3835 0.8520 H 1 UNK 0.0272
35 H7 1.9145 -1.0476 0.0469 H 1 UNK 0.1215
36 H8 0.8812 -2.3621 0.2532 H 1 UNK 0.0457
37 H9 0.2714 -2.7910 -0.9486 H 1 UNK 0.0283
38 H10 0.2768 -2.7720 0.8748 H 1 UNK 0.0283
39 H11 -3.1628 2.3888 -0.0816 H 1 UNK 0.0812
40 H12 -1.4128 2.3744 0.0024 H 1 UNK 0.0812
41 H13 -2.4827 -0.0364 0.3480 H 1 UNK 0.0920
42 H14 -0.6551 2.5421 -1.5754 H 1 UNK 0.0263
43 H15 1.1056 2.4775 -1.6377 H 1 UNK 0.0263
44 H16 -3.9450 -1.8365 -1.0673 H 1 UNK 0.0401
45 H17 -4.0242 -1.9085 0.7453 H 1 UNK 0.0401
46 H18 -3.2758 1.7914 2.2854 H 1 UNK 0.0281
47 H19 -2.3748 3.2713 2.0597 H 1 UNK 0.0281
48 H20 -1.5305 1.7726 2.3660 H 1 UNK 0.0281
49 H21 -0.5164 4.6278 -0.3196 H 1 UNK 0.0230
50 H22 0.3207 4.7702 -1.8467 H 1 UNK 0.0230
51 H23 1.2285 4.5497 -0.3701 H 1 UNK 0.0230
52 H24 2.9146 -0.6252 0.0241 H 1 UNK 0.1276
53 H25 4.5068 -1.4970 -0.9068 H 1 UNK 0.0425
54 H26 4.4221 -1.5466 0.9068 H 1 UNK 0.0425
@<TRIPOS>BOND
1 1 13 1
2 1 24 1
3 2 19 2
4 3 21 2
5 4 26 ar
6 5 26 ar
7 6 27 ar
8 7 27 ar
9 8 9 1
10 8 16 1
11 8 17 1
12 9 10 1
13 9 11 1
14 10 12 1
15 10 13 1
16 11 15 1
17 11 19 1
18 12 18 1
19 13 14 1
20 14 15 1
21 14 21 1
22 16 22 1
23 17 20 1
24 17 26 1
25 18 23 1
26 19 20 1
27 21 25 1
28 24 25 1
29 24 27 1
30 1 28 1
31 8 29 1
32 9 30 1
33 10 31 1
34 11 32 1
35 12 33 1
36 12 34 1
37 13 35 1
38 14 36 1
39 15 37 1
40 15 38 1
41 16 39 1
42 16 40 1
43 17 41 1
44 18 42 1
45 18 43 1
46 20 44 1
47 20 45 1
48 22 46 1
49 22 47 1
50 22 48 1
51 23 49 1
52 23 50 1
53 23 51 1
54 24 52 1
55 25 53 1
56 25 54 1
@<TRIPOS>MOLECULE
FDBD00581
48 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.6613 -0.6933 -0.6765 O.3 1 UNK -0.3760
2 O1 -5.5179 -0.8407 1.3244 O.2 1 UNK -0.2927
3 C 1.4363 0.7693 0.2466 C.3 1 UNK -0.0289
4 C1 2.2400 -0.2344 -0.6110 C.3 1 UNK 0.0111
5 C2 0.0468 1.0605 -0.3263 C.3 1 UNK -0.0339
6 C3 -0.7593 -0.2815 -0.4030 C.3 1 UNK -0.0314
7 C4 1.4645 -1.5644 -0.6482 C.3 1 UNK -0.0435
8 C5 3.6015 -0.2271 0.1482 C.3 1 UNK 0.1317
9 C6 2.4067 1.9313 0.4412 C.3 1 UNK -0.0458
10 C7 0.0229 -1.3800 -1.1589 C.3 1 UNK -0.0488
11 C8 -2.1614 0.0046 -1.0054 C.3 1 UNK -0.0160
12 C9 3.8011 1.2732 0.4902 C.3 1 UNK -0.0118
13 C10 -0.7098 2.1194 0.5005 C.3 1 UNK -0.0460
14 C11 2.4654 0.2387 -2.0778 C.3 1 UNK -0.0558
15 C12 -2.1339 2.3403 -0.0181 C.3 1 UNK -0.0308
16 C13 -2.8446 1.0164 -0.1023 C.2 1 UNK -0.0629
17 C14 -3.0585 -1.2180 -1.2507 C.3 1 UNK -0.0392
18 C15 3.5896 -1.0322 1.3856 C.1 1 UNK -0.0704
19 C16 -3.7096 -1.7292 0.0225 C.3 1 UNK 0.0104
20 C17 -3.9319 0.7540 0.6386 C.2 1 UNK -0.0197
21 C18 -4.4895 -0.6198 0.6884 C.2 1 UNK 0.1561
22 C19 3.5803 -1.6869 2.3917 C.1 1 UNK -0.1163
23 H 4.6851 -0.1751 -1.4962 H 1 UNK 0.2114
24 H1 1.1386 0.4069 1.2083 H 1 UNK 0.0310
25 H2 0.1578 1.4705 -1.3084 H 1 UNK 0.0307
26 H3 -0.8988 -0.6742 0.5825 H 1 UNK 0.0309
27 H4 1.4309 -1.9720 0.3405 H 1 UNK 0.0272
28 H5 1.9714 -2.2228 -1.3223 H 1 UNK 0.0272
29 H6 2.2001 2.4462 1.3561 H 1 UNK 0.0269
30 H7 2.3295 2.6583 -0.3400 H 1 UNK 0.0269
31 H8 0.0611 -1.1172 -2.1954 H 1 UNK 0.0268
32 H9 -0.4913 -2.3040 -0.9952 H 1 UNK 0.0268
33 H10 -2.0042 0.3818 -1.9943 H 1 UNK 0.0349
34 H11 4.4499 1.7312 -0.2268 H 1 UNK 0.0303
35 H12 4.2472 1.3907 1.4557 H 1 UNK 0.0303
36 H13 -0.1755 3.0450 0.4486 H 1 UNK 0.0271
37 H14 -0.7755 1.7672 1.5087 H 1 UNK 0.0271
38 H15 1.5322 0.2346 -2.6013 H 1 UNK 0.0236
39 H16 3.1504 -0.4234 -2.5648 H 1 UNK 0.0236
40 H17 2.8684 1.2299 -2.0749 H 1 UNK 0.0236
41 H18 -2.0950 2.7873 -0.9895 H 1 UNK 0.0310
42 H19 -2.6618 2.9882 0.6501 H 1 UNK 0.0310
43 H20 -2.4626 -2.0018 -1.6695 H 1 UNK 0.0275
44 H21 -3.8404 -0.9180 -1.9167 H 1 UNK 0.0275
45 H22 -2.9517 -2.0798 0.6914 H 1 UNK 0.0345
46 H23 -4.3774 -2.5286 -0.2223 H 1 UNK 0.0345
47 H24 -4.3823 1.5111 1.1762 H 1 UNK 0.0652
48 H25 3.5726 -2.2290 3.2248 H 1 UNK 0.1229
@<TRIPOS>BOND
1 1 8 1
2 2 21 2
3 3 4 1
4 3 5 1
5 3 9 1
6 4 7 1
7 4 8 1
8 4 14 1
9 5 6 1
10 5 13 1
11 6 10 1
12 6 11 1
13 7 10 1
14 8 12 1
15 8 18 1
16 9 12 1
17 11 16 1
18 11 17 1
19 13 15 1
20 15 16 1
21 16 20 2
22 17 19 1
23 18 22 3
24 19 21 1
25 20 21 1
26 1 23 1
27 3 24 1
28 5 25 1
29 6 26 1
30 7 27 1
31 7 28 1
32 9 29 1
33 9 30 1
34 10 31 1
35 10 32 1
36 11 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 14 38 1
42 14 39 1
43 14 40 1
44 15 41 1
45 15 42 1
46 17 43 1
47 17 44 1
48 19 45 1
49 19 46 1
50 20 47 1
51 22 48 1
@<TRIPOS>MOLECULE
FDBD00582
67 68 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P 0.6845 -2.9738 -0.1974 P.3 1 UNK 0.3635
2 O 0.3974 -1.0008 1.4074 O.3 1 UNK -0.3614
3 O1 4.0307 -1.2187 -0.9453 O.3 1 UNK -0.4369
4 O2 -3.0453 -2.3344 -0.9129 O.3 1 UNK -0.4369
5 O3 1.8118 -2.0398 -0.8878 O.3 1 UNK -0.2683
6 O4 -0.6818 -2.4329 -0.8760 O.3 1 UNK -0.2683
7 O5 3.6567 -0.4144 1.1782 O.2 1 UNK -0.2502
8 O6 -2.8575 -1.3781 1.1720 O.2 1 UNK -0.2502
9 O7 0.9164 -4.4497 -0.3467 O.2 1 UNK -0.2559
10 N -0.3795 1.7807 1.7486 N.ar 1 UNK -0.1620
11 N1 -2.2260 2.8990 1.1920 N.ar 1 UNK -0.2990
12 N2 0.6740 1.6033 -0.4328 N.ar 1 UNK -0.1731
13 N3 -0.6811 2.6682 -2.1608 N.ar 1 UNK -0.2186
14 N4 -2.7705 3.7320 -1.6811 N.pl3 1 UNK -0.3412
15 C 5.1023 0.8252 -0.3522 C.3 1 UNK 0.0595
16 C1 -4.6583 -0.6819 -0.3248 C.3 1 UNK 0.0595
17 C2 4.4910 1.5473 -1.5638 C.3 1 UNK -0.0499
18 C3 5.2485 1.8259 0.8019 C.3 1 UNK -0.0499
19 C4 6.4726 0.2593 -0.7478 C.3 1 UNK -0.0499
20 C5 -5.8194 -1.6363 -0.6339 C.3 1 UNK -0.0499
21 C6 -5.0728 0.2507 0.8249 C.3 1 UNK -0.0499
22 C7 -4.3184 0.1655 -1.5578 C.3 1 UNK -0.0499
23 C8 4.1829 -0.3229 0.0756 C.2 1 UNK 0.3145
24 C9 -3.4242 -1.4884 0.0915 C.2 1 UNK 0.3145
25 C10 0.5985 1.0886 2.5852 C.3 1 UNK 0.1772
26 C11 0.3203 -0.4046 2.6942 C.3 1 UNK 0.1078
27 C12 0.6014 -2.4050 1.4919 C.3 1 UNK 0.1492
28 C13 -0.3041 1.9879 0.4008 C.ar 1 UNK 0.3347
29 C14 3.1825 -2.3472 -0.6801 C.3 1 UNK 0.2023
30 C15 -1.8893 -3.1475 -0.6571 C.3 1 UNK 0.2023
31 C16 -1.4579 2.6831 0.0755 C.ar 1 UNK 0.1768
32 C17 -1.5514 2.3452 2.1779 C.ar 1 UNK 0.2477
33 C18 -1.6301 3.0250 -1.2621 C.ar 1 UNK 0.1499
34 C19 0.3961 1.9896 -1.6971 C.ar 1 UNK 0.1247
35 H -3.0914 3.3655 1.2444 H 1 UNK 0.1712
36 H1 -2.8818 3.9686 -2.6302 H 1 UNK 0.1438
37 H2 -3.4579 3.9906 -1.0254 H 1 UNK 0.1438
38 H3 5.1333 2.3492 -1.8625 H 1 UNK 0.0240
39 H4 3.5312 1.9390 -1.2987 H 1 UNK 0.0240
40 H5 4.3829 0.8563 -2.3736 H 1 UNK 0.0240
41 H6 5.8910 2.6266 0.5004 H 1 UNK 0.0240
42 H7 5.6700 1.3310 1.6518 H 1 UNK 0.0240
43 H8 4.2864 2.2178 1.0582 H 1 UNK 0.0240
44 H9 7.1163 1.0600 -1.0470 H 1 UNK 0.0240
45 H10 6.3542 -0.4260 -1.5610 H 1 UNK 0.0240
46 H11 6.9029 -0.2507 0.0887 H 1 UNK 0.0240
47 H12 -6.6793 -1.0696 -0.9242 H 1 UNK 0.0240
48 H13 -6.0495 -2.2122 0.2380 H 1 UNK 0.0240
49 H14 -5.5390 -2.2926 -1.4311 H 1 UNK 0.0240
50 H15 -5.9348 0.8140 0.5341 H 1 UNK 0.0240
51 H16 -4.2684 0.9198 1.0491 H 1 UNK 0.0240
52 H17 -5.3037 -0.3326 1.6917 H 1 UNK 0.0240
53 H18 -5.1788 0.7300 -1.8508 H 1 UNK 0.0240
54 H19 -4.0224 -0.4763 -2.3611 H 1 UNK 0.0240
55 H20 -3.5169 0.8338 -1.3214 H 1 UNK 0.0240
56 H21 0.5734 1.5148 3.5663 H 1 UNK 0.1056
57 H22 1.5589 1.2078 2.1288 H 1 UNK 0.1056
58 H23 1.0454 -0.8554 3.3391 H 1 UNK 0.0623
59 H24 -0.6601 -0.5541 3.0960 H 1 UNK 0.0623
60 H25 1.5154 -2.6204 2.0049 H 1 UNK 0.0687
61 H26 -0.1820 -2.8890 2.0368 H 1 UNK 0.0687
62 H27 3.3187 -2.6509 0.3368 H 1 UNK 0.1022
63 H28 3.4527 -3.1312 -1.3563 H 1 UNK 0.1022
64 H29 -1.9121 -3.9963 -1.3082 H 1 UNK 0.1022
65 H30 -1.9156 -3.4487 0.3693 H 1 UNK 0.1022
66 H31 -1.8687 2.3374 3.1599 H 1 UNK 0.1599
67 H32 1.1003 1.7328 -2.4065 H 1 UNK 0.1050
@<TRIPOS>BOND
1 1 5 1
2 1 6 1
3 1 9 2
4 1 27 1
5 2 26 1
6 2 27 1
7 3 23 1
8 3 29 1
9 4 24 1
10 4 30 1
11 5 29 1
12 6 30 1
13 7 23 2
14 8 24 2
15 10 25 1
16 10 28 ar
17 10 32 ar
18 11 31 ar
19 11 32 ar
20 12 28 ar
21 12 34 ar
22 13 33 ar
23 13 34 ar
24 14 33 1
25 15 17 1
26 15 18 1
27 15 19 1
28 15 23 1
29 16 20 1
30 16 21 1
31 16 22 1
32 16 24 1
33 25 26 1
34 28 31 ar
35 31 33 ar
36 11 35 1
37 14 36 1
38 14 37 1
39 17 38 1
40 17 39 1
41 17 40 1
42 18 41 1
43 18 42 1
44 18 43 1
45 19 44 1
46 19 45 1
47 19 46 1
48 20 47 1
49 20 48 1
50 20 49 1
51 21 50 1
52 21 51 1
53 21 52 1
54 22 53 1
55 22 54 1
56 22 55 1
57 25 56 1
58 25 57 1
59 26 58 1
60 26 59 1
61 27 60 1
62 27 61 1
63 29 62 1
64 29 63 1
65 30 64 1
66 30 65 1
67 32 66 1
68 34 67 1
@<TRIPOS>MOLECULE
FDBD00583
45 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -3.9113 -0.9043 0.2485 N.4 1 UNK 0.2335
2 N1 0.0583 2.1755 -1.4507 N.ar 1 UNK -0.2547
3 C -1.2017 -0.3268 -0.5625 C.2 1 UNK -0.0498
4 C1 -2.2832 0.7085 -0.7085 C.3 1 UNK 0.0098
5 C2 -1.7081 -1.7432 -0.5321 C.3 1 UNK 0.0098
6 C3 -3.3934 0.4725 0.3218 C.3 1 UNK -0.0284
7 C4 -2.8400 -1.8853 0.4917 C.3 1 UNK -0.0284
8 C5 0.0953 -0.0139 -0.4378 C.2 1 UNK 0.0076
9 C6 1.1080 -1.0958 -0.2975 C.ar 1 UNK -0.0127
10 C7 0.4043 1.4284 -0.3715 C.ar 1 UNK 0.0747
11 C8 2.1823 -1.0405 0.6189 C.ar 1 UNK -0.0393
12 C9 2.4817 0.0937 1.5828 C.3 1 UNK -0.0231
13 C10 1.3691 1.0813 1.9317 C.3 1 UNK -0.0216
14 C11 1.0145 1.9576 0.7647 C.ar 1 UNK -0.0211
15 C12 -5.0023 -1.0913 1.2047 C.3 1 UNK -0.0431
16 C13 1.0205 -2.2071 -1.1664 C.ar 1 UNK -0.0537
17 C14 3.1135 -2.1040 0.6364 C.ar 1 UNK -0.0580
18 C15 1.2797 3.3295 0.7767 C.ar 1 UNK -0.0551
19 C16 1.9465 -3.2490 -1.1214 C.ar 1 UNK -0.0612
20 C17 2.9944 -3.1987 -0.2163 C.ar 1 UNK -0.0615
21 C18 0.9377 4.1162 -0.3171 C.ar 1 UNK -0.0433
22 C19 0.3342 3.4967 -1.3962 C.ar 1 UNK 0.0283
23 H -4.2725 -1.0570 -0.6931 H 1 UNK 0.2031
24 H1 -2.6977 0.6485 -1.6931 H 1 UNK 0.0362
25 H2 -1.8596 1.6775 -0.5456 H 1 UNK 0.0362
26 H3 -0.9059 -2.3985 -0.2638 H 1 UNK 0.0362
27 H4 -2.0833 -1.9981 -1.5012 H 1 UNK 0.0362
28 H5 -3.0008 0.6450 1.3021 H 1 UNK 0.0817
29 H6 -4.1974 1.1462 0.1105 H 1 UNK 0.0817
30 H7 -3.2492 -2.8716 0.4235 H 1 UNK 0.0817
31 H8 -2.4363 -1.7081 1.4666 H 1 UNK 0.0817
32 H9 3.2839 0.6615 1.1597 H 1 UNK 0.0317
33 H10 2.6845 -0.4027 2.5088 H 1 UNK 0.0317
34 H11 1.6960 1.6991 2.7419 H 1 UNK 0.0317
35 H12 0.4992 0.5201 2.2024 H 1 UNK 0.0317
36 H13 -4.6369 -0.9338 2.1980 H 1 UNK 0.0777
37 H14 -5.3849 -2.0869 1.1191 H 1 UNK 0.0777
38 H15 -5.7831 -0.3900 0.9965 H 1 UNK 0.0777
39 H16 0.2508 -2.2487 -1.8525 H 1 UNK 0.0624
40 H17 3.9035 -2.0682 1.2995 H 1 UNK 0.0620
41 H18 1.7305 3.7596 1.5994 H 1 UNK 0.0621
42 H19 1.8516 -4.0543 -1.7598 H 1 UNK 0.0618
43 H20 3.6819 -3.9672 -0.1743 H 1 UNK 0.0618
44 H21 1.1281 5.1305 -0.3237 H 1 UNK 0.0633
45 H22 0.0792 4.0791 -2.2091 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 6 1
2 1 7 1
3 1 15 1
4 2 10 ar
5 2 22 ar
6 3 4 1
7 3 5 1
8 3 8 2
9 4 6 1
10 5 7 1
11 8 9 1
12 8 10 1
13 9 11 ar
14 9 16 ar
15 10 14 ar
16 11 12 1
17 11 17 ar
18 12 13 1
19 13 14 1
20 14 18 ar
21 16 19 ar
22 17 20 ar
23 18 21 ar
24 19 20 ar
25 21 22 ar
26 1 23 1
27 4 24 1
28 4 25 1
29 5 26 1
30 5 27 1
31 6 28 1
32 6 29 1
33 7 30 1
34 7 31 1
35 12 32 1
36 12 33 1
37 13 34 1
38 13 35 1
39 15 36 1
40 15 37 1
41 15 38 1
42 16 39 1
43 17 40 1
44 18 41 1
45 19 42 1
46 20 43 1
47 21 44 1
48 22 45 1
@<TRIPOS>MOLECULE
FDBD00584
15 14 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -0.0052 -1.6491 1.4640 Cl 1 UNK -0.0752
2 Cl1 -0.0490 -1.7066 -1.4375 Cl 1 UNK -0.0752
3 P -1.5983 0.2305 -0.0011 P.3 1 UNK 0.3752
4 P1 1.5986 0.2168 -0.0136 P.3 1 UNK 0.3752
5 O -1.4920 1.2378 -1.2619 O.3 1 UNK -0.3216
6 O1 -1.4800 1.2285 1.2661 O.3 1 UNK -0.3216
7 O2 1.5342 1.2438 -1.2612 O.3 1 UNK -0.3216
8 O3 1.5240 1.1907 1.2755 O.3 1 UNK -0.3216
9 O4 -2.8072 -0.6578 0.0008 O.2 1 UNK -0.2550
10 O5 2.7777 -0.7116 -0.0210 O.2 1 UNK -0.2550
11 C -0.0030 -0.6230 -0.0100 C.3 1 UNK 0.3172
12 H -2.3141 1.7468 -1.3393 H 1 UNK 0.2198
13 H1 -2.3009 1.7377 1.3544 H 1 UNK 0.2198
14 H2 2.3702 1.7320 -1.3216 H 1 UNK 0.2198
15 H3 2.3531 1.6881 1.3534 H 1 UNK 0.2198
@<TRIPOS>BOND
1 1 11 1
2 2 11 1
3 3 5 1
4 3 6 1
5 3 9 2
6 3 11 1
7 4 7 1
8 4 8 1
9 4 10 2
10 4 11 1
11 5 12 1
12 6 13 1
13 7 14 1
14 8 15 1
@<TRIPOS>MOLECULE
FDBD00585
38 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.2193 -0.1098 -0.1047 O.3 1 UNK -0.4558
2 O1 0.5638 -2.1379 -0.8613 O.2 1 UNK -0.2450
3 N -3.8926 0.1941 -0.0787 N.4 1 UNK 0.2372
4 N1 5.8920 1.1504 0.4932 N.pl3 1 UNK -0.3580
5 C -2.4971 0.5861 0.1162 C.3 1 UNK 0.0032
6 C1 -4.7871 1.2948 0.2776 C.3 1 UNK -0.0347
7 C2 -4.2049 -0.9951 0.7131 C.3 1 UNK -0.0347
8 C3 -1.5611 -0.5395 -0.2940 C.3 1 UNK 0.1323
9 C4 -4.4769 2.5398 -0.5361 C.3 1 UNK -0.0245
10 C5 -5.6339 -1.4530 0.4759 C.3 1 UNK -0.0245
11 C6 0.7488 -1.0108 -0.4289 C.2 1 UNK 0.3394
12 C7 2.0990 -0.4432 -0.1854 C.ar 1 UNK 0.0591
13 C8 3.1286 -1.2953 0.1579 C.ar 1 UNK -0.0460
14 C9 2.2828 0.9187 -0.3113 C.ar 1 UNK -0.0460
15 C10 4.6089 0.6112 0.2646 C.ar 1 UNK 0.0246
16 C11 4.3975 -0.7621 0.3856 C.ar 1 UNK -0.0403
17 C12 3.5516 1.4516 -0.0838 C.ar 1 UNK -0.0403
18 H -4.0310 -0.0286 -1.0644 H 1 UNK 0.2034
19 H1 6.6385 0.5575 0.7391 H 1 UNK 0.1423
20 H2 6.0412 2.1197 0.4068 H 1 UNK 0.1423
21 H3 -2.3379 0.8167 1.1488 H 1 UNK 0.0848
22 H4 -2.2921 1.4429 -0.4911 H 1 UNK 0.0848
23 H5 -4.6683 1.5186 1.3172 H 1 UNK 0.0812
24 H6 -5.7929 0.9953 0.0689 H 1 UNK 0.0812
25 H7 -4.0793 -0.7664 1.7508 H 1 UNK 0.0812
26 H8 -3.5432 -1.7824 0.4177 H 1 UNK 0.0812
27 H9 -1.7509 -1.4030 0.3087 H 1 UNK 0.0752
28 H10 -1.7216 -0.7902 -1.3218 H 1 UNK 0.0752
29 H11 -3.4731 2.8536 -0.3392 H 1 UNK 0.0281
30 H12 -5.1549 3.3217 -0.2642 H 1 UNK 0.0281
31 H13 -4.5843 2.3209 -1.5779 H 1 UNK 0.0281
32 H14 -6.3102 -0.6764 0.7665 H 1 UNK 0.0281
33 H15 -5.8282 -2.3307 1.0562 H 1 UNK 0.0281
34 H16 -5.7698 -1.6744 -0.5621 H 1 UNK 0.0281
35 H17 2.9627 -2.3102 0.2448 H 1 UNK 0.0626
36 H18 1.4946 1.5327 -0.5695 H 1 UNK 0.0626
37 H19 5.1798 -1.3838 0.6436 H 1 UNK 0.0636
38 H20 3.7081 2.4677 -0.1733 H 1 UNK 0.0636
@<TRIPOS>BOND
1 1 8 1
2 1 11 1
3 2 11 2
4 3 5 1
5 3 6 1
6 3 7 1
7 4 15 1
8 5 8 1
9 6 9 1
10 7 10 1
11 11 12 1
12 12 13 ar
13 12 14 ar
14 13 16 ar
15 14 17 ar
16 15 16 ar
17 15 17 ar
18 3 18 1
19 4 19 1
20 4 20 1
21 5 21 1
22 5 22 1
23 6 23 1
24 6 24 1
25 7 25 1
26 7 26 1
27 8 27 1
28 8 28 1
29 9 29 1
30 9 30 1
31 9 31 1
32 10 32 1
33 10 33 1
34 10 34 1
35 13 35 1
36 14 36 1
37 16 37 1
38 17 38 1
@<TRIPOS>MOLECULE
FDBD00586
60 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.0405 -1.2700 1.4986 O.2 1 UNK -0.2694
2 O1 3.2835 -4.3943 1.6874 O.co2 1 UNK -0.5479
3 O2 4.4434 -2.4665 1.3209 O.co2 1 UNK -0.5479
4 O3 -1.1130 0.7266 -2.9098 O.co2 1 UNK -0.5442
5 O4 -0.7351 2.5733 -1.6506 O.co2 1 UNK -0.5442
6 N 2.4299 -1.6271 -0.3177 N.am 1 UNK -0.2887
7 N1 0.0425 0.9262 0.4172 N.4 1 UNK 0.2421
8 N2 3.9606 6.2530 1.1692 N.4 1 UNK 0.2185
9 C 2.5960 -3.0612 -0.1209 C.3 1 UNK 0.0656
10 C1 3.1847 -3.5665 -1.4331 C.3 1 UNK -0.0276
11 C2 3.1085 -1.1798 -1.5314 C.3 1 UNK 0.0156
12 C3 3.9630 -2.3632 -1.9596 C.3 1 UNK -0.0351
13 C4 1.4040 0.5689 0.0305 C.3 1 UNK 0.0557
14 C5 1.5969 -0.8576 0.4795 C.2 1 UNK 0.2643
15 C6 2.4227 1.5070 0.6859 C.3 1 UNK -0.0008
16 C7 -0.9208 0.4118 -0.5451 C.3 1 UNK 0.0187
17 C8 2.2266 2.9644 0.2493 C.3 1 UNK -0.0427
18 C9 3.5479 -3.2429 1.0228 C.2 1 UNK 0.0622
19 C10 -2.3073 0.3497 0.1108 C.3 1 UNK -0.0003
20 C11 3.2146 3.9341 0.9067 C.3 1 UNK -0.0124
21 C12 -3.4178 -0.2003 -0.7981 C.3 1 UNK -0.0222
22 C13 -0.9166 1.3644 -1.7277 C.2 1 UNK 0.0894
23 C14 2.9995 5.3892 0.4916 C.3 1 UNK -0.0354
24 C15 -4.7644 -0.3334 -0.1304 C.ar 1 UNK -0.0471
25 C16 -5.1070 -1.5200 0.5180 C.ar 1 UNK -0.0586
26 C17 -5.6665 0.7301 -0.1610 C.ar 1 UNK -0.0586
27 C18 -6.3517 -1.6431 1.1355 C.ar 1 UNK -0.0615
28 C19 -6.9111 0.6069 0.4566 C.ar 1 UNK -0.0615
29 C20 -7.2537 -0.5798 1.1049 C.ar 1 UNK -0.0617
30 H -0.0372 1.9422 0.4595 H 1 UNK 0.2028
31 H1 -0.1563 0.5158 1.3296 H 1 UNK 0.2028
32 H2 3.8077 7.2205 0.8848 H 1 UNK 0.1994
33 H3 4.9079 5.9704 0.9179 H 1 UNK 0.1994
34 H4 3.8381 6.1719 2.1786 H 1 UNK 0.1994
35 H5 1.6947 -3.5893 0.1105 H 1 UNK 0.0562
36 H6 2.4110 -3.8502 -2.1156 H 1 UNK 0.0287
37 H7 3.7951 -4.4365 -1.3090 H 1 UNK 0.0287
38 H8 3.7215 -0.3268 -1.3276 H 1 UNK 0.0465
39 H9 2.4182 -0.8842 -2.2936 H 1 UNK 0.0465
40 H10 4.0563 -2.4032 -3.0248 H 1 UNK 0.0281
41 H11 4.9638 -2.3148 -1.5843 H 1 UNK 0.0281
42 H12 1.5530 0.6637 -1.0248 H 1 UNK 0.0949
43 H13 3.4080 1.1936 0.4104 H 1 UNK 0.0325
44 H14 2.2828 1.4580 1.7456 H 1 UNK 0.0325
45 H15 -0.6701 -0.5762 -0.8705 H 1 UNK 0.0915
46 H16 1.2329 3.2653 0.5079 H 1 UNK 0.0269
47 H17 2.3991 3.0043 -0.8059 H 1 UNK 0.0269
48 H18 -2.5802 1.3401 0.4101 H 1 UNK 0.0327
49 H19 -2.2244 -0.3282 0.9345 H 1 UNK 0.0327
50 H20 4.2076 3.6456 0.6318 H 1 UNK 0.0317
51 H21 3.0572 3.8792 1.9636 H 1 UNK 0.0317
52 H22 -3.1187 -1.1680 -1.1430 H 1 UNK 0.0315
53 H23 -3.5401 0.5073 -1.5914 H 1 UNK 0.0315
54 H24 3.1292 5.4778 -0.5668 H 1 UNK 0.0813
55 H25 2.0087 5.6875 0.7641 H 1 UNK 0.0813
56 H26 -4.4396 -2.3068 0.5409 H 1 UNK 0.0620
57 H27 -5.4131 1.6081 -0.6406 H 1 UNK 0.0620
58 H28 -6.6052 -2.5211 1.6150 H 1 UNK 0.0618
59 H29 -7.5785 1.3937 0.4339 H 1 UNK 0.0618
60 H30 -8.1745 -0.6709 1.5618 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 14 2
2 2 18 ar
3 3 18 ar
4 4 22 ar
5 5 22 ar
6 6 9 1
7 6 11 1
8 6 14 am
9 7 13 1
10 7 16 1
11 8 23 1
12 9 10 1
13 9 18 1
14 10 12 1
15 11 12 1
16 13 14 1
17 13 15 1
18 15 17 1
19 16 19 1
20 16 22 1
21 17 20 1
22 19 21 1
23 20 23 1
24 21 24 1
25 24 25 ar
26 24 26 ar
27 25 27 ar
28 26 28 ar
29 27 29 ar
30 28 29 ar
31 7 30 1
32 7 31 1
33 8 32 1
34 8 33 1
35 8 34 1
36 9 35 1
37 10 36 1
38 10 37 1
39 11 38 1
40 11 39 1
41 12 40 1
42 12 41 1
43 13 42 1
44 15 43 1
45 15 44 1
46 16 45 1
47 17 46 1
48 17 47 1
49 19 48 1
50 19 49 1
51 20 50 1
52 20 51 1
53 21 52 1
54 21 53 1
55 23 54 1
56 23 55 1
57 25 56 1
58 26 57 1
59 27 58 1
60 28 59 1
61 29 60 1
@<TRIPOS>MOLECULE
FDBD00587
33 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.6234 0.8272 -1.8756 O.3 1 UNK -0.3815
2 O1 0.8263 -2.4357 -0.1433 O.3 1 UNK -0.4947
3 O2 -3.0675 1.4559 0.1541 O.3 1 UNK -0.4951
4 N 3.5491 1.6775 0.0522 N.4 1 UNK 0.2226
5 C 1.6141 0.2791 -0.5546 C.3 1 UNK 0.1256
6 C1 2.1847 1.3070 0.4484 C.3 1 UNK 0.0036
7 C2 0.1863 -0.1291 -0.2611 C.ar 1 UNK 0.0313
8 C3 2.2389 0.7650 1.8781 C.3 1 UNK -0.0190
9 C4 -0.1265 -1.4644 -0.0719 C.ar 1 UNK 0.1261
10 C5 -0.7824 0.8579 -0.1894 C.ar 1 UNK -0.0106
11 C6 -2.1032 0.4984 0.0796 C.ar 1 UNK 0.1207
12 C7 -1.4472 -1.8237 0.1972 C.ar 1 UNK -0.0161
13 C8 -2.4355 -0.8423 0.2727 C.ar 1 UNK -0.0165
14 C9 0.3984 -3.7797 0.0671 C.3 1 UNK 0.0788
15 C10 -2.6586 2.8071 -0.0537 C.3 1 UNK 0.0788
16 H 2.5246 1.1031 -2.1049 H 1 UNK 0.2105
17 H1 3.5393 2.0427 -0.9001 H 1 UNK 0.1998
18 H2 4.1507 0.8549 0.0947 H 1 UNK 0.1998
19 H3 3.9052 2.3923 0.6868 H 1 UNK 0.1998
20 H4 2.2421 -0.5826 -0.4653 H 1 UNK 0.0702
21 H5 1.5287 2.1521 0.4312 H 1 UNK 0.0876
22 H6 2.8917 -0.0821 1.9139 H 1 UNK 0.0285
23 H7 1.2569 0.4718 2.1859 H 1 UNK 0.0285
24 H8 2.6060 1.5262 2.5344 H 1 UNK 0.0285
25 H9 -0.5301 1.8482 -0.3333 H 1 UNK 0.0659
26 H10 -1.6931 -2.8157 0.3404 H 1 UNK 0.0655
27 H11 -3.4126 -1.1082 0.4715 H 1 UNK 0.0655
28 H12 1.2377 -4.4383 -0.0155 H 1 UNK 0.0660
29 H13 -0.3333 -4.0404 -0.6688 H 1 UNK 0.0660
30 H14 -0.0302 -3.8689 1.0435 H 1 UNK 0.0660
31 H15 -3.5070 3.4536 0.0315 H 1 UNK 0.0660
32 H16 -2.2325 2.9046 -1.0303 H 1 UNK 0.0660
33 H17 -1.9297 3.0763 0.6819 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 5 1
2 2 9 1
3 2 14 1
4 3 11 1
5 3 15 1
6 4 6 1
7 5 6 1
8 5 7 1
9 6 8 1
10 7 9 ar
11 7 10 ar
12 9 12 ar
13 10 11 ar
14 11 13 ar
15 12 13 ar
16 1 16 1
17 4 17 1
18 4 18 1
19 4 19 1
20 5 20 1
21 6 21 1
22 8 22 1
23 8 23 1
24 8 24 1
25 10 25 1
26 12 26 1
27 13 27 1
28 14 28 1
29 14 29 1
30 14 30 1
31 15 31 1
32 15 32 1
33 15 33 1
@<TRIPOS>MOLECULE
FDBD00588
35 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 1.5378 0.3937 -0.6366 N.ar 1 UNK -0.1801
2 N1 1.0502 2.5257 -0.2473 N.ar 1 UNK -0.3004
3 N2 -2.3434 1.1683 0.3611 N.ar 1 UNK -0.2299
4 N3 -1.6924 3.4619 0.5078 N.pl3 1 UNK -0.3413
5 C 2.3741 -0.7337 -0.9766 C.3 1 UNK 0.1548
6 C1 3.0496 -1.3962 0.2372 C.3 1 UNK 0.0131
7 C2 0.2009 0.4112 -0.3253 C.ar 1 UNK 0.2451
8 C3 -0.7831 -0.5883 -0.2272 C.ar 1 UNK 0.0738
9 C4 -0.0754 1.7527 -0.0875 C.ar 1 UNK 0.1562
10 C5 1.9993 1.6790 -0.5767 C.ar 1 UNK 0.2464
11 C6 2.0296 -1.8752 1.2726 C.3 1 UNK -0.0569
12 C7 4.0233 -0.4113 0.8874 C.3 1 UNK -0.0569
13 C8 -2.0681 -0.1318 0.1292 C.ar 1 UNK 0.0795
14 C9 -1.3740 2.1142 0.2596 C.ar 1 UNK 0.1471
15 C10 -0.5091 -1.9493 -0.4665 C.ar 1 UNK -0.0462
16 C11 -3.0683 -1.0930 0.2363 C.ar 1 UNK -0.0355
17 C12 -1.5367 -2.8778 -0.3493 C.ar 1 UNK -0.0609
18 C13 -2.8143 -2.4502 0.0020 C.ar 1 UNK -0.0597
19 H 1.1281 3.5011 -0.1386 H 1 UNK 0.1712
20 H1 -2.6121 3.7133 0.7530 H 1 UNK 0.1438
21 H2 -0.9955 4.1536 0.4363 H 1 UNK 0.1438
22 H3 3.1383 -0.3969 -1.6455 H 1 UNK 0.1034
23 H4 1.7374 -1.4711 -1.4191 H 1 UNK 0.1034
24 H5 3.5794 -2.2560 -0.1162 H 1 UNK 0.0357
25 H6 2.9762 1.9516 -0.7674 H 1 UNK 0.1599
26 H7 1.4809 -1.0365 1.6472 H 1 UNK 0.0234
27 H8 2.5404 -2.3568 2.0801 H 1 UNK 0.0234
28 H9 1.3544 -2.5673 0.8144 H 1 UNK 0.0234
29 H10 3.4845 0.4444 1.2373 H 1 UNK 0.0234
30 H11 4.7530 -0.1036 0.1678 H 1 UNK 0.0234
31 H12 4.5133 -0.8859 1.7118 H 1 UNK 0.0234
32 H13 0.4426 -2.2530 -0.7255 H 1 UNK 0.0626
33 H14 -4.0227 -0.7980 0.4953 H 1 UNK 0.0639
34 H15 -1.3537 -3.8787 -0.5217 H 1 UNK 0.0618
35 H16 -3.5789 -3.1377 0.0903 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 5 1
2 1 7 ar
3 1 10 ar
4 2 9 ar
5 2 10 ar
6 3 13 ar
7 3 14 ar
8 4 14 1
9 5 6 1
10 6 11 1
11 6 12 1
12 7 8 ar
13 7 9 ar
14 8 13 ar
15 8 15 ar
16 9 14 ar
17 13 16 ar
18 15 17 ar
19 16 18 ar
20 17 18 ar
21 2 19 1
22 4 20 1
23 4 21 1
24 5 22 1
25 5 23 1
26 6 24 1
27 10 25 1
28 11 26 1
29 11 27 1
30 11 28 1
31 12 29 1
32 12 30 1
33 12 31 1
34 15 32 1
35 16 33 1
36 17 34 1
37 18 35 1
@<TRIPOS>MOLECULE
FDBD00589
45 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.2643 0.2437 0.9008 O.3 1 UNK -0.4589
2 C -1.4245 0.0137 0.0872 C.3 1 UNK 0.1134
3 H -1.1201 -0.2438 -0.9057 H 1 UNK 0.0738
4 C1 -2.2458 -1.1902 0.6086 C.3 1 UNK 0.0278
5 H1 -2.2803 -1.1183 1.6756 H 1 UNK 0.0356
6 H2 -1.7708 -2.0932 0.2863 H 1 UNK 0.0356
7 C2 -3.7046 -1.1890 0.0949 C.3 1 UNK -0.0157
8 H3 -3.9681 -2.1904 -0.1748 H 1 UNK 0.0853
9 C3 -4.5564 -0.5444 1.2067 C.3 1 UNK -0.0044
10 H4 -5.5444 -0.9528 1.2514 H 1 UNK 0.0322
11 H5 -4.1169 -0.7152 2.1672 H 1 UNK 0.0322
12 C4 -4.5579 0.9581 0.8677 C.3 1 UNK -0.0044
13 H6 -4.1594 1.5556 1.6609 H 1 UNK 0.0322
14 H7 -5.5554 1.3076 0.7009 H 1 UNK 0.0322
15 C5 -3.7208 1.0608 -0.4230 C.3 1 UNK -0.0157
16 H8 -4.0071 1.8389 -1.0994 H 1 UNK 0.0853
17 N -3.8770 -0.2686 -1.0455 N.4 1 UNK 0.2435
18 C6 -5.2362 -0.4023 -1.5958 C.3 1 UNK -0.0410
19 H9 -5.3753 0.3121 -2.3801 H 1 UNK 0.0778
20 H10 -5.3676 -1.3901 -1.9856 H 1 UNK 0.0778
21 H11 -5.9534 -0.2261 -0.8215 H 1 UNK 0.0778
22 C7 -2.9563 -0.5243 -2.1669 C.3 1 UNK -0.0410
23 H12 -3.1233 -1.5101 -2.5478 H 1 UNK 0.0778
24 H13 -3.1310 0.1920 -2.9423 H 1 UNK 0.0778
25 H14 -1.9459 -0.4405 -1.8250 H 1 UNK 0.0778
26 C8 -2.2597 1.3117 0.0166 C.3 1 UNK 0.0278
27 H15 -1.8072 1.9465 -0.7163 H 1 UNK 0.0356
28 H16 -2.2674 1.7664 0.9851 H 1 UNK 0.0356
29 C9 0.6364 -0.7410 0.8086 C.2 1 UNK 0.3409
30 C10 1.8591 -0.5462 1.6575 C.3 1 UNK 0.1767
31 H17 1.7154 0.3067 2.2875 H 1 UNK 0.0762
32 C11 3.0746 -0.2969 0.7699 C.ar 1 UNK -0.0084
33 C12 3.6497 -1.3480 0.0504 C.ar 1 UNK -0.0556
34 H18 3.2527 -2.2981 0.1189 H 1 UNK 0.0621
35 C13 4.7620 -1.1127 -0.7616 C.ar 1 UNK -0.0614
36 H19 5.1865 -1.8888 -1.2930 H 1 UNK 0.0618
37 C14 5.2996 0.1738 -0.8540 C.ar 1 UNK -0.0617
38 H20 6.1210 0.3479 -1.4541 H 1 UNK 0.0618
39 C15 4.7252 1.2245 -0.1340 C.ar 1 UNK -0.0614
40 H21 5.1223 2.1746 -0.2026 H 1 UNK 0.0618
41 C16 3.6131 0.9891 0.6790 C.ar 1 UNK -0.0556
42 H22 3.1898 1.7648 1.2120 H 1 UNK 0.0621
43 O1 2.0694 -1.6915 2.4880 O.3 1 UNK -0.3762
44 H23 2.2016 -2.4747 1.9312 H 1 UNK 0.2110
45 O2 0.5076 -1.7289 0.1009 O.2 1 UNK -0.2475
@<TRIPOS>BOND
1 1 29 1
2 29 45 2
3 29 30 1
4 30 43 1
5 30 32 1
6 32 41 ar
7 32 33 ar
8 33 35 ar
9 41 39 ar
10 39 37 ar
11 35 37 ar
12 17 7 1
13 7 9 1
14 7 4 1
15 15 17 1
16 15 12 1
17 26 15 1
18 2 26 1
19 2 1 1
20 2 4 1
21 17 22 1
22 17 18 1
23 9 12 1
24 30 31 1
25 43 44 1
26 33 34 1
27 41 42 1
28 39 40 1
29 37 38 1
30 35 36 1
31 7 8 1
32 4 6 1
33 4 5 1
34 15 16 1
35 26 28 1
36 26 27 1
37 2 3 1
38 12 14 1
39 12 13 1
40 9 11 1
41 9 10 1
42 22 25 1
43 22 24 1
44 22 23 1
45 18 21 1
46 18 20 1
47 18 19 1
@<TRIPOS>MOLECULE
FDBD00590
49 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -0.3943 -0.0093 -0.7681 N.pl3 1 UNK -0.2992
2 N1 2.9300 2.2073 0.9022 N.4 1 UNK 0.2311
3 C 1.6679 1.3621 -1.0680 C.3 1 UNK 0.0124
4 C1 0.2934 0.9626 -1.6334 C.3 1 UNK 0.0247
5 C2 0.2750 -1.2326 -0.4884 C.ar 1 UNK 0.0372
6 C3 -1.7255 0.3566 -0.4404 C.ar 1 UNK 0.0372
7 C4 1.6026 1.9459 0.3563 C.3 1 UNK -0.0283
8 C5 -1.0522 -1.7935 1.6886 C.3 1 UNK -0.0219
9 C6 -1.3578 -0.3291 1.9571 C.3 1 UNK -0.0219
10 C7 -0.0327 -2.0774 0.6058 C.ar 1 UNK -0.0257
11 C8 -2.2289 0.2188 0.8638 C.ar 1 UNK -0.0257
12 C9 2.3881 2.3429 -2.0003 C.3 1 UNK -0.0561
13 C10 1.2904 -1.6877 -1.3720 C.ar 1 UNK -0.0401
14 C11 -2.5895 0.8852 -1.4243 C.ar 1 UNK -0.0401
15 C12 0.6416 -3.3160 0.7479 C.ar 1 UNK -0.0568
16 C13 -3.5492 0.6022 1.1601 C.ar 1 UNK -0.0568
17 C14 1.9582 -2.9031 -1.2024 C.ar 1 UNK -0.0600
18 C15 -3.8998 1.2617 -1.1236 C.ar 1 UNK -0.0600
19 C16 1.6290 -3.7234 -0.1408 C.ar 1 UNK -0.0614
20 C17 -4.3798 1.1209 0.1710 C.ar 1 UNK -0.0614
21 C18 3.7036 0.9679 0.9897 C.3 1 UNK -0.0433
22 C19 2.8298 2.8381 2.2192 C.3 1 UNK -0.0433
23 H 3.4139 2.8474 0.2725 H 1 UNK 0.2028
24 H1 2.2265 0.4515 -1.0067 H 1 UNK 0.0365
25 H2 -0.3136 1.8396 -1.7192 H 1 UNK 0.0472
26 H3 0.4477 0.5055 -2.5884 H 1 UNK 0.0472
27 H4 1.0538 2.8640 0.3283 H 1 UNK 0.0817
28 H5 1.1224 1.2265 0.9862 H 1 UNK 0.0817
29 H6 -1.9675 -2.2717 1.4083 H 1 UNK 0.0317
30 H7 -0.6191 -2.1656 2.5935 H 1 UNK 0.0317
31 H8 -0.4424 0.2239 1.9924 H 1 UNK 0.0317
32 H9 -1.8691 -0.2413 2.8929 H 1 UNK 0.0317
33 H10 1.8290 3.2532 -2.0611 H 1 UNK 0.0235
34 H11 2.4733 1.9109 -2.9755 H 1 UNK 0.0235
35 H12 3.3648 2.5493 -1.6151 H 1 UNK 0.0235
36 H13 1.5463 -1.0933 -2.1758 H 1 UNK 0.0636
37 H14 -2.2435 0.9960 -2.3902 H 1 UNK 0.0636
38 H15 0.3915 -3.9342 1.5355 H 1 UNK 0.0621
39 H16 -3.9065 0.4977 2.1226 H 1 UNK 0.0621
40 H17 2.6945 -3.1869 -1.8675 H 1 UNK 0.0618
41 H18 -4.5103 1.6440 -1.8626 H 1 UNK 0.0618
42 H19 2.1101 -4.6269 -0.0095 H 1 UNK 0.0618
43 H20 -5.3471 1.3992 0.3990 H 1 UNK 0.0618
44 H21 3.2088 0.2843 1.6476 H 1 UNK 0.0777
45 H22 4.6809 1.1834 1.3684 H 1 UNK 0.0777
46 H23 3.7866 0.5299 0.0170 H 1 UNK 0.0777
47 H24 2.3238 2.1786 2.8930 H 1 UNK 0.0777
48 H25 2.2808 3.7527 2.1358 H 1 UNK 0.0777
49 H26 3.8115 3.0441 2.5916 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 4 1
2 1 5 1
3 1 6 1
4 2 7 1
5 2 21 1
6 2 22 1
7 3 4 1
8 3 7 1
9 3 12 1
10 5 10 ar
11 5 13 ar
12 6 11 ar
13 6 14 ar
14 8 9 1
15 8 10 1
16 9 11 1
17 10 15 ar
18 11 16 ar
19 13 17 ar
20 14 18 ar
21 15 19 ar
22 16 20 ar
23 17 19 ar
24 18 20 ar
25 2 23 1
26 3 24 1
27 4 25 1
28 4 26 1
29 7 27 1
30 7 28 1
31 8 29 1
32 8 30 1
33 9 31 1
34 9 32 1
35 12 33 1
36 12 34 1
37 12 35 1
38 13 36 1
39 14 37 1
40 15 38 1
41 16 39 1
42 17 40 1
43 18 41 1
44 19 42 1
45 20 43 1
46 21 44 1
47 21 45 1
48 21 46 1
49 22 47 1
50 22 48 1
51 22 49 1
@<TRIPOS>MOLECULE
FDBD00591
23 22 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.0424 -1.3569 0.4110 O.2 1 UNK -0.3440
2 O1 2.4896 -0.1938 -0.1771 O.2 1 UNK -0.3504
3 O2 -1.5272 0.9543 0.2726 O.2 1 UNK -0.3504
4 O3 -1.1430 -2.6329 -0.9457 O.2 1 UNK -0.3696
5 O4 -1.5454 -2.7561 1.2440 O.2 1 UNK -0.0935
6 O5 3.3033 1.8382 0.1442 O.2 1 UNK -0.3696
7 O6 -3.2965 1.5003 -0.9379 O.2 1 UNK -0.3696
8 O7 4.6890 0.1002 0.3197 O.2 1 UNK -0.0935
9 O8 -3.1490 2.2897 1.1422 O.2 1 UNK -0.0935
10 N -0.9724 -2.3340 0.2369 N.4 1 UNK 0.1713
11 N1 3.5993 0.6429 0.1229 N.4 1 UNK 0.1710
12 N2 -2.7640 1.6465 0.1631 N.4 1 UNK 0.1710
13 C 0.1644 -0.4658 -0.7000 C.3 1 UNK 0.2051
14 C1 1.2787 0.5245 -0.3881 C.3 1 UNK 0.1648
15 C2 -1.1692 0.2429 -0.9077 C.3 1 UNK 0.1648
16 H -0.6261 -2.2238 -1.6116 H 1 UNK 0.3323
17 H1 2.4218 2.1057 -0.0272 H 1 UNK 0.3323
18 H2 -2.8808 0.9753 -1.5933 H 1 UNK 0.3323
19 H3 0.4078 -0.9895 -1.6008 H 1 UNK 0.0833
20 H4 1.3999 1.1990 -1.2098 H 1 UNK 0.0765
21 H5 1.0313 1.0831 0.4903 H 1 UNK 0.0765
22 H6 -1.0831 0.9296 -1.7238 H 1 UNK 0.0765
23 H7 -1.9246 -0.4831 -1.1250 H 1 UNK 0.0765
@<TRIPOS>BOND
1 1 10 1
2 1 13 1
3 2 11 1
4 2 14 1
5 3 12 1
6 3 15 1
7 4 10 1
8 5 10 2
9 6 11 1
10 7 12 1
11 8 11 2
12 9 12 2
13 13 14 1
14 13 15 1
15 4 16 1
16 6 17 1
17 7 18 1
18 13 19 1
19 14 20 1
20 14 21 1
21 15 22 1
22 15 23 1
@<TRIPOS>MOLECULE
FDBD00592
92 97 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.8334 -1.9129 -0.1466 O.3 1 UNK -0.4553
2 O1 6.4698 2.4488 -0.3191 O.3 1 UNK -0.3862
3 O2 7.1858 -2.8875 0.5345 O.3 1 UNK -0.3693
4 O3 -2.7445 -3.6368 -1.2326 O.2 1 UNK -0.2512
5 N -4.8834 0.6665 -0.2090 N.4 1 UNK 0.2509
6 N1 6.1024 -0.4006 -0.3276 N.4 1 UNK 0.2425
7 C -1.2818 0.6637 -0.7225 C.3 1 UNK -0.0238
8 C1 -1.6975 -0.6312 0.0059 C.3 1 UNK 0.0136
9 C2 -0.0199 1.2972 -0.1262 C.3 1 UNK -0.0341
10 C3 1.1531 0.2732 -0.2536 C.3 1 UNK -0.0321
11 C4 2.5182 0.8551 0.2747 C.3 1 UNK -0.0209
12 C5 -3.6483 0.4058 -1.0575 C.3 1 UNK 0.0199
13 C6 -2.9913 -0.9654 -0.7716 C.3 1 UNK 0.1508
14 C7 -2.5757 1.4741 -0.7708 C.3 1 UNK -0.0024
15 C8 -0.5671 -1.6566 -0.1751 C.3 1 UNK -0.0435
16 C9 2.7916 2.2076 -0.4472 C.3 1 UNK -0.0326
17 C10 0.7795 -1.1140 0.3390 C.3 1 UNK -0.0488
18 C11 0.3252 2.6181 -0.8245 C.3 1 UNK -0.0494
19 C12 1.6361 3.2085 -0.3172 C.3 1 UNK -0.0494
20 C13 3.6843 -0.1335 -0.0566 C.3 1 UNK -0.0013
21 C14 -1.9812 -0.4567 1.5188 C.3 1 UNK -0.0557
22 C15 4.1189 2.8605 -0.0210 C.3 1 UNK -0.0182
23 C16 4.9934 0.5297 -0.5284 C.3 1 UNK 0.0063
24 C17 2.4639 1.0493 1.8137 C.3 1 UNK -0.0589
25 C18 -5.9660 -0.3967 -0.4864 C.3 1 UNK -0.0292
26 C19 -5.5182 2.0202 -0.5882 C.3 1 UNK -0.0292
27 C20 5.2665 1.8600 0.1754 C.3 1 UNK 0.0980
28 C21 -4.4934 0.6525 1.2611 C.3 1 UNK -0.0111
29 C22 -7.0143 0.3276 -1.3076 C.3 1 UNK -0.0076
30 C23 -6.9984 1.7243 -0.7266 C.3 1 UNK -0.0076
31 C24 -5.6430 0.9425 2.1689 C.2 1 UNK -0.0465
32 C25 -3.6043 -3.2269 -0.4647 C.2 1 UNK 0.3044
33 C26 6.2696 -0.7132 1.0985 C.3 1 UNK -0.0075
34 C27 5.8912 -1.6374 -1.0927 C.3 1 UNK -0.0075
35 C28 7.4243 -1.6939 1.2815 C.3 1 UNK 0.0878
36 C29 7.0540 -2.5972 -0.8576 C.3 1 UNK 0.0878
37 C30 -4.5659 -4.1123 0.2685 C.3 1 UNK 0.0332
38 C31 -6.1004 0.0877 3.0903 C.2 1 UNK -0.0977
39 H 6.6289 3.2903 0.1363 H 1 UNK 0.2100
40 H1 6.9532 0.0500 -0.6646 H 1 UNK 0.2039
41 H2 -0.9277 0.5375 -1.7243 H 1 UNK 0.0312
42 H3 -0.1898 1.5281 0.9047 H 1 UNK 0.0306
43 H4 1.3159 0.1004 -1.2969 H 1 UNK 0.0309
44 H5 -3.9858 0.4293 -2.0726 H 1 UNK 0.0889
45 H6 -2.7714 -1.4828 -1.6820 H 1 UNK 0.0797
46 H7 -2.5425 2.2041 -1.5524 H 1 UNK 0.0324
47 H8 -2.7606 2.0243 0.1281 H 1 UNK 0.0324
48 H9 -0.4731 -1.8896 -1.2152 H 1 UNK 0.0272
49 H10 -0.8140 -2.5299 0.3918 H 1 UNK 0.0272
50 H11 2.8749 1.9468 -1.4816 H 1 UNK 0.0307
51 H12 0.7246 -1.0242 1.4038 H 1 UNK 0.0268
52 H13 1.5367 -1.8038 0.0296 H 1 UNK 0.0268
53 H14 -0.4621 3.3199 -0.6441 H 1 UNK 0.0268
54 H15 0.4356 2.4195 -1.8701 H 1 UNK 0.0268
55 H16 1.8677 4.0829 -0.8887 H 1 UNK 0.0268
56 H17 1.5167 3.4505 0.7182 H 1 UNK 0.0268
57 H18 3.3497 -0.7926 -0.8302 H 1 UNK 0.0326
58 H19 3.9186 -0.6338 0.8597 H 1 UNK 0.0326
59 H20 -2.7676 0.2561 1.6543 H 1 UNK 0.0236
60 H21 -1.0963 -0.1092 2.0099 H 1 UNK 0.0236
61 H22 -2.2756 -1.3965 1.9372 H 1 UNK 0.0236
62 H23 3.9596 3.3767 0.9026 H 1 UNK 0.0295
63 H24 4.4110 3.5183 -0.8128 H 1 UNK 0.0295
64 H25 4.8919 0.7567 -1.5691 H 1 UNK 0.0877
65 H26 1.6707 1.7238 2.0603 H 1 UNK 0.0235
66 H27 3.3942 1.4526 2.1554 H 1 UNK 0.0235
67 H28 2.2893 0.1054 2.2864 H 1 UNK 0.0235
68 H29 -6.3860 -0.7557 0.4299 H 1 UNK 0.0815
69 H30 -5.5728 -1.2521 -0.9950 H 1 UNK 0.0815
70 H31 -5.1170 2.3796 -1.5127 H 1 UNK 0.0815
71 H32 -5.3228 2.7781 0.1414 H 1 UNK 0.0815
72 H33 5.3597 1.6429 1.2190 H 1 UNK 0.0650
73 H34 -3.7369 1.3921 1.4209 H 1 UNK 0.0862
74 H35 -4.1422 -0.3317 1.4913 H 1 UNK 0.0862
75 H36 -7.9760 -0.1266 -1.1901 H 1 UNK 0.0319
76 H37 -6.8147 0.3064 -2.3586 H 1 UNK 0.0319
77 H38 -7.4695 2.4211 -1.3879 H 1 UNK 0.0319
78 H39 -7.5318 1.8022 0.1977 H 1 UNK 0.0319
79 H40 -6.1126 1.8571 2.0800 H 1 UNK 0.0619
80 H41 5.3686 -1.1515 1.4740 H 1 UNK 0.0837
81 H42 6.4833 0.1878 1.6347 H 1 UNK 0.0837
82 H43 5.8289 -1.4038 -2.1350 H 1 UNK 0.0837
83 H44 4.9815 -2.1000 -0.7713 H 1 UNK 0.0837
84 H45 8.3307 -1.2392 0.9400 H 1 UNK 0.0613
85 H46 7.5069 -1.9438 2.3186 H 1 UNK 0.0613
86 H47 6.8742 -3.5066 -1.3920 H 1 UNK 0.0613
87 H48 7.9572 -2.1399 -1.2040 H 1 UNK 0.0613
88 H49 -5.2129 -3.5122 0.8736 H 1 UNK 0.0342
89 H50 -4.0218 -4.7905 0.8921 H 1 UNK 0.0342
90 H51 -5.1495 -4.6663 -0.4368 H 1 UNK 0.0342
91 H52 -5.6532 -0.8353 3.2050 H 1 UNK 0.0534
92 H53 -6.9005 0.3511 3.6865 H 1 UNK 0.0534
@<TRIPOS>BOND
1 1 13 1
2 1 32 1
3 2 27 1
4 3 35 1
5 3 36 1
6 4 32 2
7 5 12 1
8 5 25 1
9 5 26 1
10 5 28 1
11 6 23 1
12 6 33 1
13 6 34 1
14 7 8 1
15 7 9 1
16 7 14 1
17 8 13 1
18 8 15 1
19 8 21 1
20 9 10 1
21 9 18 1
22 10 11 1
23 10 17 1
24 11 16 1
25 11 20 1
26 11 24 1
27 12 13 1
28 12 14 1
29 15 17 1
30 16 19 1
31 16 22 1
32 18 19 1
33 20 23 1
34 22 27 1
35 23 27 1
36 25 29 1
37 26 30 1
38 28 31 1
39 29 30 1
40 31 38 2
41 32 37 1
42 33 35 1
43 34 36 1
44 2 39 1
45 6 40 1
46 7 41 1
47 9 42 1
48 10 43 1
49 12 44 1
50 13 45 1
51 14 46 1
52 14 47 1
53 15 48 1
54 15 49 1
55 16 50 1
56 17 51 1
57 17 52 1
58 18 53 1
59 18 54 1
60 19 55 1
61 19 56 1
62 20 57 1
63 20 58 1
64 21 59 1
65 21 60 1
66 21 61 1
67 22 62 1
68 22 63 1
69 23 64 1
70 24 65 1
71 24 66 1
72 24 67 1
73 25 68 1
74 25 69 1
75 26 70 1
76 26 71 1
77 27 72 1
78 28 73 1
79 28 74 1
80 29 75 1
81 29 76 1
82 30 77 1
83 30 78 1
84 31 79 1
85 33 80 1
86 33 81 1
87 34 82 1
88 34 83 1
89 35 84 1
90 35 85 1
91 36 86 1
92 36 87 1
93 37 88 1
94 37 89 1
95 37 90 1
96 38 91 1
97 38 92 1
@<TRIPOS>MOLECULE
FDBD00593
45 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 2.6189 -0.7784 -0.0752 N.4 1 UNK 0.2395
2 C 3.3344 -1.6316 0.8845 C.3 1 UNK -0.0415
3 H 2.6379 -2.2800 1.3737 H 1 UNK 0.0778
4 H1 4.0638 -2.2179 0.3658 H 1 UNK 0.0778
5 H2 3.8223 -1.0179 1.6126 H 1 UNK 0.0778
6 C1 1.9572 -1.6411 -1.0645 C.3 1 UNK -0.0415
7 H3 2.6924 -2.2274 -1.5750 H 1 UNK 0.0778
8 H4 1.2665 -2.2895 -0.5671 H 1 UNK 0.0778
9 H5 1.4310 -1.0344 -1.7716 H 1 UNK 0.0778
10 C2 3.6007 0.0668 -0.7817 C.3 1 UNK -0.0268
11 H6 4.5339 -0.4562 -0.8032 H 1 UNK 0.0818
12 H7 3.2432 0.2585 -1.7718 H 1 UNK 0.0818
13 C3 3.8234 1.4128 -0.0627 C.3 1 UNK 0.0098
14 H8 4.1622 1.2291 0.9355 H 1 UNK 0.0362
15 H9 4.5582 1.9818 -0.5930 H 1 UNK 0.0362
16 C4 2.5310 2.1843 -0.0161 C.2 1 UNK -0.0513
17 C5 2.4912 3.5264 0.0155 C.2 1 UNK -0.0111
18 C6 1.1699 4.2700 0.0312 C.ar 1 UNK -0.0174
19 C7 1.1071 5.5604 0.5658 C.ar 1 UNK -0.0540
20 H10 1.9615 5.9933 0.9501 H 1 UNK 0.0624
21 C8 -0.0944 6.2727 0.5877 C.ar 1 UNK -0.0612
22 H11 -0.1241 7.2239 0.9868 H 1 UNK 0.0618
23 C9 -1.2554 5.6955 0.0686 C.ar 1 UNK -0.0617
24 H12 -2.1441 6.2200 0.0780 H 1 UNK 0.0618
25 C10 -1.2078 4.4049 -0.4633 C.ar 1 UNK -0.0612
26 H13 -2.0634 3.9718 -0.8447 H 1 UNK 0.0618
27 C11 -0.0013 3.7006 -0.4788 C.ar 1 UNK -0.0540
28 H14 0.0261 2.7469 -0.8721 H 1 UNK 0.0624
29 C12 3.7658 4.3474 0.0365 C.ar 1 UNK -0.0174
30 C13 4.9718 3.8240 0.5135 C.ar 1 UNK -0.0540
31 H15 5.0040 2.8512 0.8564 H 1 UNK 0.0624
32 C14 6.1336 4.5998 0.5322 C.ar 1 UNK -0.0612
33 H16 7.0158 4.1998 0.8882 H 1 UNK 0.0618
34 C15 6.1005 5.9171 0.0688 C.ar 1 UNK -0.0617
35 H17 6.9560 6.4941 0.0849 H 1 UNK 0.0618
36 C16 4.9040 6.4496 -0.4164 C.ar 1 UNK -0.0612
37 H18 4.8739 7.4207 -0.7643 H 1 UNK 0.0618
38 C17 3.7481 5.6653 -0.4300 C.ar 1 UNK -0.0540
39 H19 2.8673 6.0649 -0.7900 H 1 UNK 0.0624
40 C18 1.2863 1.3367 -0.0073 C.3 1 UNK 0.0098
41 H20 0.9616 1.1735 -1.0137 H 1 UNK 0.0362
42 H21 0.5174 1.8396 0.5412 H 1 UNK 0.0362
43 C19 1.5868 -0.0213 0.6589 C.3 1 UNK -0.0268
44 H22 0.6862 -0.5990 0.6547 H 1 UNK 0.0818
45 H23 1.9297 0.1518 1.6576 H 1 UNK 0.0818
@<TRIPOS>BOND
1 1 43 1
2 1 10 1
3 1 6 1
4 1 2 1
5 43 40 1
6 10 13 1
7 40 16 1
8 13 16 1
9 16 17 2
10 17 29 1
11 17 18 1
12 29 38 ar
13 29 30 ar
14 18 27 ar
15 18 19 ar
16 38 36 ar
17 27 25 ar
18 30 32 ar
19 19 21 ar
20 36 34 ar
21 25 23 ar
22 32 34 ar
23 21 23 ar
24 43 45 1
25 43 44 1
26 10 12 1
27 10 11 1
28 40 42 1
29 40 41 1
30 13 15 1
31 13 14 1
32 6 9 1
33 6 8 1
34 6 7 1
35 2 5 1
36 2 4 1
37 2 3 1
38 38 39 1
39 27 28 1
40 30 31 1
41 19 20 1
42 36 37 1
43 25 26 1
44 32 33 1
45 21 22 1
46 34 35 1
47 23 24 1
@<TRIPOS>MOLECULE
FDBD00594
22 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 4.4521 -0.7710 0.0006 S.2 1 UNK -0.0830
2 N -0.2155 1.0932 -0.0005 N.4 1 UNK -0.2352
3 N1 -0.1725 -1.1290 -0.0004 N.4 1 UNK -0.2352
4 N2 2.7409 1.1666 -0.0001 N.ar 1 UNK -0.2399
5 C -1.5298 0.7016 -0.0002 C.3 1 UNK 0.1731
6 C1 -1.4764 -0.6895 -0.0002 C.3 1 UNK 0.1731
7 C2 0.5562 -0.0352 -0.0004 C.3 1 UNK 0.3074
8 C3 2.0303 -0.0181 -0.0002 C.ar 1 UNK 0.1594
9 C4 -2.7243 1.4228 0.0002 C.3 1 UNK -0.0110
10 C5 -2.6761 -1.4210 -0.0001 C.3 1 UNK -0.0110
11 C6 -3.9087 0.6788 0.0006 C.3 1 UNK -0.0575
12 C7 -3.8872 -0.7179 0.0003 C.3 1 UNK -0.0575
13 C8 2.7847 -1.1728 0.0002 C.ar 1 UNK 0.0105
14 C9 4.0263 0.8915 0.0002 C.ar 1 UNK 0.0657
15 H 0.1135 2.0211 -0.0007 H 1 UNK 0.3114
16 H1 0.1456 -2.0607 -0.0005 H 1 UNK 0.3114
17 H2 -2.7334 2.4548 0.0002 H 1 UNK 0.0661
18 H3 -2.6650 -2.4529 -0.0003 H 1 UNK 0.0661
19 H4 -4.8157 1.1711 0.0011 H 1 UNK 0.0619
20 H5 -4.7776 -1.2397 0.0004 H 1 UNK 0.0619
21 H6 2.4040 -2.1320 0.0003 H 1 UNK 0.0718
22 H7 4.7413 1.6356 0.0002 H 1 UNK 0.0907
@<TRIPOS>BOND
1 1 13 ar
2 1 14 ar
3 2 5 1
4 2 7 1
5 3 6 1
6 3 7 1
7 4 8 ar
8 4 14 ar
9 5 6 1
10 5 9 1
11 6 10 1
12 7 8 1
13 8 13 ar
14 9 11 1
15 10 12 1
16 11 12 1
17 2 15 1
18 3 16 1
19 9 17 1
20 10 18 1
21 11 19 1
22 12 20 1
23 13 21 1
24 14 22 1
@<TRIPOS>MOLECULE
FDBD00595
49 50 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 10.3834 -7.4896 0.1076 C.ar 1 UNK -0.0615
2 C1 10.1981 -8.5427 -0.7921 C.ar 1 UNK -0.0617
3 C2 11.2605 -8.9767 -1.5894 C.ar 1 UNK -0.0615
4 C3 12.5087 -8.3575 -1.4865 C.ar 1 UNK -0.0585
5 C4 12.6962 -7.3117 -0.5790 C.ar 1 UNK -0.0453
6 C5 11.6328 -6.8732 0.2142 C.ar 1 UNK -0.0585
7 C6 14.0646 -6.6508 -0.4551 C.3 1 UNK -0.0039
8 C7 14.8204 -7.2381 0.7549 C.3 1 UNK 0.0665
9 C8 16.2221 -6.7047 0.8527 C.2 1 UNK 0.0623
10 O 16.6323 -6.3473 1.9888 O.co2 1 UNK -0.5479
11 O1 16.9147 -6.6277 -0.1977 O.co2 1 UNK -0.5479
12 N 14.8099 -8.6928 0.7781 N.am 1 UNK -0.3068
13 C9 15.2618 -9.3919 -0.2833 C.2 1 UNK 0.2166
14 C10 15.2009 -10.8880 -0.1502 C.3 1 UNK 0.0356
15 O2 15.6941 -8.8785 -1.3033 O.2 1 UNK -0.2755
16 C11 16.1059 -11.3391 1.0140 C.3 1 UNK -0.0417
17 C12 15.9987 -12.8661 1.1941 C.3 1 UNK -0.0493
18 C13 16.4368 -13.5760 -0.1035 C.3 1 UNK -0.0387
19 C14 15.5228 -13.1283 -1.2629 C.3 1 UNK -0.0493
20 C15 15.6281 -11.6020 -1.4499 C.3 1 UNK -0.0417
21 C16 16.3493 -15.1054 0.0768 C.3 1 UNK -0.0439
22 C17 16.7926 -15.8159 -1.2164 C.3 1 UNK -0.0624
23 C18 17.2651 -15.5547 1.2316 C.3 1 UNK -0.0624
24 H 9.5973 -7.1671 0.6934 H 1 UNK 0.0618
25 H1 9.2761 -9.0002 -0.8678 H 1 UNK 0.0618
26 H2 11.1232 -9.7542 -2.2539 H 1 UNK 0.0618
27 H3 13.2918 -8.6723 -2.0804 H 1 UNK 0.0620
28 H4 11.7700 -6.0950 0.8780 H 1 UNK 0.0620
29 H5 13.9392 -5.5970 -0.3183 H 1 UNK 0.0335
30 H6 14.6276 -6.8339 -1.3464 H 1 UNK 0.0335
31 H7 14.2838 -6.9125 1.6214 H 1 UNK 0.0563
32 H8 14.4719 -9.1684 1.5710 H 1 UNK 0.1493
33 H9 14.1845 -11.1578 0.0474 H 1 UNK 0.0394
34 H10 15.7957 -10.8521 1.9149 H 1 UNK 0.0273
35 H11 17.1204 -11.0785 0.7955 H 1 UNK 0.0273
36 H12 14.9854 -13.1274 1.4175 H 1 UNK 0.0268
37 H13 16.6351 -13.1732 1.9976 H 1 UNK 0.0268
38 H14 17.4498 -13.3142 -0.3277 H 1 UNK 0.0303
39 H15 14.5099 -13.3898 -1.0382 H 1 UNK 0.0268
40 H16 15.8294 -13.6170 -2.1640 H 1 UNK 0.0268
41 H17 14.9873 -11.2967 -2.2505 H 1 UNK 0.0273
42 H18 16.6401 -11.3423 -1.6807 H 1 UNK 0.0273
43 H19 15.3352 -15.3633 0.3002 H 1 UNK 0.0298
44 H20 17.8069 -15.5557 -1.4366 H 1 UNK 0.0232
45 H21 16.1623 -15.5103 -2.0253 H 1 UNK 0.0232
46 H22 16.7165 -16.8751 -1.0855 H 1 UNK 0.0232
47 H23 18.2782 -15.2953 1.0050 H 1 UNK 0.0232
48 H24 17.1877 -16.6146 1.3565 H 1 UNK 0.0232
49 H25 16.9654 -15.0662 2.1352 H 1 UNK 0.0232
@<TRIPOS>BOND
1 1 2 ar
2 2 3 ar
3 3 4 ar
4 4 5 ar
5 5 6 ar
6 5 7 1
7 6 1 ar
8 7 8 1
9 8 9 1
10 8 12 1
11 9 10 ar
12 9 11 ar
13 12 13 am
14 13 15 2
15 13 14 1
16 14 16 1
17 16 17 1
18 17 18 1
19 18 19 1
20 18 21 1
21 19 20 1
22 20 14 1
23 21 22 1
24 21 23 1
25 1 24 1
26 2 25 1
27 3 26 1
28 4 27 1
29 6 28 1
30 7 29 1
31 7 30 1
32 8 31 1
33 12 32 1
34 14 33 1
35 16 34 1
36 16 35 1
37 17 36 1
38 17 37 1
39 18 38 1
40 19 39 1
41 19 40 1
42 20 41 1
43 20 42 1
44 21 43 1
45 22 44 1
46 22 45 1
47 22 46 1
48 23 47 1
49 23 48 1
50 23 49 1
@<TRIPOS>MOLECULE
FDBD00596
139 144 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -14.1979 2.2722 1.1926 O.3 1 UNK -0.4914
2 C -14.7778 3.0965 2.2096 C.3 1 UNK 0.0790
3 H -14.0604 3.2631 2.9858 H 1 UNK 0.0660
4 H1 -15.0687 4.0348 1.7854 H 1 UNK 0.0660
5 H2 -15.6377 2.6077 2.6176 H 1 UNK 0.0660
6 C1 -13.0660 2.8343 0.6032 C.ar 1 UNK 0.1620
7 C2 -13.0930 4.1350 0.0866 C.ar 1 UNK 0.1618
8 C3 -11.9339 4.6711 -0.4861 C.ar 1 UNK -0.0125
9 H3 -11.9362 5.6443 -0.8296 H 1 UNK 0.0658
10 C4 -10.7741 3.9007 -0.5969 C.ar 1 UNK -0.0302
11 C5 -9.5321 4.4738 -1.2683 C.3 1 UNK 0.0133
12 H4 -9.8148 5.1931 -2.0082 H 1 UNK 0.0365
13 H5 -8.9157 4.9537 -0.5371 H 1 UNK 0.0365
14 C6 -8.7534 3.3182 -1.9266 C.3 1 UNK -0.0256
15 H6 -7.8705 3.7195 -2.3786 H 1 UNK 0.0818
16 H7 -9.3759 2.8523 -2.6617 H 1 UNK 0.0818
17 N -8.3494 2.3092 -0.9293 N.4 1 UNK 0.2474
18 C7 -7.7149 1.2126 -1.6776 C.3 1 UNK -0.0407
19 H8 -6.8795 1.5927 -2.2276 H 1 UNK 0.0778
20 H9 -7.3795 0.4613 -0.9935 H 1 UNK 0.0778
21 H10 -8.4243 0.7864 -2.3558 H 1 UNK 0.0778
22 C8 -7.3679 2.8965 0.0069 C.3 1 UNK -0.0195
23 H11 -7.8016 3.7790 0.4289 H 1 UNK 0.0820
24 H12 -7.1397 2.1762 0.7646 H 1 UNK 0.0820
25 C9 -6.0574 3.3032 -0.7055 C.3 1 UNK 0.0850
26 H13 -5.9719 2.7084 -1.5908 H 1 UNK 0.0431
27 H14 -6.1016 4.3475 -0.9343 H 1 UNK 0.0431
28 C10 -4.8371 3.0456 0.1359 C.2 1 UNK 0.3122
29 O1 -4.9235 2.8163 1.3326 O.2 1 UNK -0.2506
30 O2 -3.6775 3.0852 -0.5334 O.3 1 UNK -0.4645
31 C11 -2.5409 2.8520 0.3145 C.3 1 UNK 0.0925
32 H15 -2.4555 3.6547 1.0168 H 1 UNK 0.0697
33 H16 -2.6714 1.9267 0.8358 H 1 UNK 0.0697
34 C12 -1.2549 2.7829 -0.5358 C.3 1 UNK -0.0184
35 H17 -1.1682 1.8023 -0.9550 H 1 UNK 0.0298
36 H18 -1.3086 3.5129 -1.3163 H 1 UNK 0.0298
37 C13 -0.0165 3.0644 0.3390 C.3 1 UNK -0.0469
38 H19 -0.0269 4.0921 0.6367 H 1 UNK 0.0267
39 H20 -0.0430 2.4325 1.2021 H 1 UNK 0.0267
40 C14 1.2748 2.7856 -0.4562 C.3 1 UNK -0.0184
41 H21 1.2369 3.2984 -1.3945 H 1 UNK 0.0298
42 H22 1.3671 1.7341 -0.6315 H 1 UNK 0.0298
43 C15 2.4870 3.2811 0.3558 C.3 1 UNK 0.0925
44 H23 2.3368 3.0367 1.3866 H 1 UNK 0.0697
45 H24 2.5805 4.3405 0.2383 H 1 UNK 0.0697
46 O3 3.6907 2.6467 -0.1018 O.3 1 UNK -0.4645
47 C16 4.7587 3.0264 0.6093 C.2 1 UNK 0.3122
48 C17 6.0540 2.3657 0.2340 C.3 1 UNK 0.0850
49 H25 5.8680 1.3370 0.0057 H 1 UNK 0.0431
50 H26 6.7389 2.4401 1.0527 H 1 UNK 0.0431
51 C18 6.6640 3.0543 -1.0052 C.3 1 UNK -0.0195
52 H27 6.0707 3.9198 -1.2144 H 1 UNK 0.0820
53 H28 6.6582 2.3593 -1.8187 H 1 UNK 0.0820
54 N1 8.0506 3.5122 -0.7879 N.4 1 UNK 0.2474
55 C19 8.4721 4.2346 -2.0007 C.3 1 UNK -0.0407
56 H29 8.4228 3.5766 -2.8430 H 1 UNK 0.0778
57 H30 7.8230 5.0698 -2.1621 H 1 UNK 0.0778
58 H31 9.4766 4.5821 -1.8779 H 1 UNK 0.0778
59 C20 8.0780 4.4282 0.3679 C.3 1 UNK -0.0256
60 H32 7.3942 5.2246 0.1603 H 1 UNK 0.0818
61 H33 7.8001 3.8799 1.2437 H 1 UNK 0.0818
62 C21 9.4660 5.0627 0.6049 C.3 1 UNK 0.0133
63 H34 9.5174 5.3599 1.6315 H 1 UNK 0.0365
64 H35 9.5777 5.8998 -0.0521 H 1 UNK 0.0365
65 C22 10.6076 4.0813 0.3470 C.ar 1 UNK -0.0302
66 C23 11.9111 4.4677 0.6682 C.ar 1 UNK -0.0125
67 H36 12.0766 5.3895 1.1016 H 1 UNK 0.0658
68 C24 12.9952 3.6216 0.4102 C.ar 1 UNK 0.1618
69 C25 12.7648 2.3780 -0.1883 C.ar 1 UNK 0.1620
70 C26 11.4561 1.9661 -0.4531 C.ar 1 UNK -0.0075
71 H37 11.2854 1.0235 -0.8369 H 1 UNK 0.0660
72 O4 13.8262 1.5384 -0.5199 O.3 1 UNK -0.4914
73 C27 14.8450 2.1907 -1.2863 C.3 1 UNK 0.0790
74 H38 14.4250 2.5561 -2.2001 H 1 UNK 0.0660
75 H39 15.2445 3.0094 -0.7250 H 1 UNK 0.0660
76 H40 15.6267 1.4941 -1.5065 H 1 UNK 0.0660
77 O5 14.2971 4.0022 0.7461 O.3 1 UNK -0.4914
78 C28 14.4198 5.3033 1.3348 C.3 1 UNK 0.0790
79 H41 14.0540 6.0402 0.6507 H 1 UNK 0.0660
80 H42 13.8486 5.3411 2.2388 H 1 UNK 0.0660
81 H43 15.4484 5.4999 1.5543 H 1 UNK 0.0660
82 C29 10.3760 2.8170 -0.2037 C.ar 1 UNK 0.0076
83 C30 8.9514 2.3698 -0.5336 C.3 1 UNK 0.0110
84 H44 8.5647 1.8749 0.3327 H 1 UNK 0.0908
85 C31 8.9404 1.3459 -1.6884 C.3 1 UNK 0.0201
86 H45 8.2554 1.6550 -2.4500 H 1 UNK 0.0372
87 H46 9.9180 1.2728 -2.1171 H 1 UNK 0.0372
88 C32 8.5233 -0.0053 -1.1221 C.ar 1 UNK -0.0380
89 C33 9.4843 -0.9734 -0.8259 C.ar 1 UNK -0.0547
90 H47 10.4817 -0.7886 -1.0155 H 1 UNK 0.0621
91 C34 9.0898 -2.1938 -0.2715 C.ar 1 UNK -0.0160
92 H48 9.7986 -2.9127 -0.0576 H 1 UNK 0.0655
93 C35 7.7410 -2.4472 -0.0047 C.ar 1 UNK 0.1615
94 C36 6.7724 -1.4921 -0.3360 C.ar 1 UNK 0.1617
95 O6 5.4202 -1.7617 -0.1108 O.3 1 UNK -0.4914
96 C37 4.5278 -0.6764 -0.3967 C.3 1 UNK 0.0790
97 H49 4.7785 0.1628 0.2179 H 1 UNK 0.0660
98 H50 4.6173 -0.4031 -1.4273 H 1 UNK 0.0660
99 H51 3.5217 -0.9791 -0.1940 H 1 UNK 0.0660
100 O7 7.3764 -3.6566 0.5854 O.3 1 UNK -0.4915
101 C38 6.5424 -3.4907 1.7385 C.3 1 UNK 0.0790
102 H52 7.0626 -2.9147 2.4750 H 1 UNK 0.0660
103 H53 5.6432 -2.9829 1.4583 H 1 UNK 0.0660
104 H54 6.2985 -4.4506 2.1434 H 1 UNK 0.0660
105 C39 7.1721 -0.2741 -0.8950 C.ar 1 UNK -0.0129
106 H55 6.4618 0.4326 -1.1420 H 1 UNK 0.0658
107 O8 4.7186 3.8443 1.5165 O.2 1 UNK -0.2506
108 C40 -9.5133 1.7147 -0.2330 C.3 1 UNK 0.0110
109 H56 -9.7841 0.9430 -0.9230 H 1 UNK 0.0908
110 C41 -9.1730 1.0599 1.1220 C.3 1 UNK 0.0201
111 H57 -8.4733 1.6712 1.6527 H 1 UNK 0.0372
112 H58 -10.0644 0.9584 1.7050 H 1 UNK 0.0372
113 C42 -8.5679 -0.3144 0.8717 C.ar 1 UNK -0.0380
114 C43 -9.3991 -1.4147 0.6546 C.ar 1 UNK -0.0547
115 H59 -10.4244 -1.3073 0.7023 H 1 UNK 0.0621
116 C44 -8.8368 -2.6613 0.3726 C.ar 1 UNK -0.0160
117 H60 -9.4492 -3.4758 0.2093 H 1 UNK 0.0655
118 C45 -7.4488 -2.8114 0.3104 C.ar 1 UNK 0.1615
119 C46 -6.6131 -1.7196 0.5755 C.ar 1 UNK 0.1617
120 O9 -5.2257 -1.8842 0.5610 O.3 1 UNK -0.4914
121 C47 -4.4711 -0.6854 0.7829 C.3 1 UNK 0.0790
122 H61 -4.7030 0.0284 0.0202 H 1 UNK 0.0660
123 H62 -4.7215 -0.2784 1.7403 H 1 UNK 0.0660
124 H63 -3.4257 -0.9115 0.7538 H 1 UNK 0.0660
125 O10 -6.9128 -4.0568 -0.0100 O.3 1 UNK -0.4915
126 C48 -5.9789 -3.9968 -1.0938 C.3 1 UNK 0.0790
127 H64 -6.4688 -3.6177 -1.9662 H 1 UNK 0.0660
128 H65 -5.1681 -3.3500 -0.8306 H 1 UNK 0.0660
129 H66 -5.6019 -4.9779 -1.2944 H 1 UNK 0.0660
130 C49 -7.1807 -0.4725 0.8564 C.ar 1 UNK -0.0129
131 H67 -6.5703 0.3359 1.0536 H 1 UNK 0.0658
132 C50 -10.7548 2.5965 -0.0996 C.ar 1 UNK 0.0076
133 O11 -14.2742 4.8794 0.1435 O.3 1 UNK -0.4914
134 C51 -14.2060 6.1879 -0.4366 C.3 1 UNK 0.0790
135 H68 -13.4608 6.7644 0.0705 H 1 UNK 0.0660
136 H69 -13.9500 6.1060 -1.4723 H 1 UNK 0.0660
137 H70 -15.1563 6.6703 -0.3411 H 1 UNK 0.0660
138 C52 -11.8935 2.0811 0.5215 C.ar 1 UNK -0.0075
139 H71 -11.8684 1.1317 0.9252 H 1 UNK 0.0660
@<TRIPOS>BOND
1 6 1 1
2 1 2 1
3 69 72 1
4 72 73 1
5 7 133 1
6 133 134 1
7 68 77 1
8 77 78 1
9 119 120 1
10 120 121 1
11 94 95 1
12 95 96 1
13 118 125 1
14 125 126 1
15 93 100 1
16 100 101 1
17 30 28 1
18 31 30 1
19 46 47 1
20 43 46 1
21 28 29 2
22 47 107 2
23 17 108 1
24 17 14 1
25 22 17 1
26 17 18 1
27 54 83 1
28 54 59 1
29 51 54 1
30 54 55 1
31 108 132 1
32 108 110 1
33 83 82 1
34 83 85 1
35 132 10 ar
36 132 138 ar
37 82 65 ar
38 82 70 ar
39 11 10 1
40 10 8 ar
41 62 65 1
42 65 66 ar
43 14 11 1
44 59 62 1
45 138 6 ar
46 70 69 ar
47 110 113 1
48 85 88 1
49 6 7 ar
50 69 68 ar
51 8 7 ar
52 66 68 ar
53 25 22 1
54 48 51 1
55 113 130 ar
56 113 114 ar
57 88 105 ar
58 88 89 ar
59 28 25 1
60 47 48 1
61 130 119 ar
62 105 94 ar
63 114 116 ar
64 89 91 ar
65 119 118 ar
66 94 93 ar
67 116 118 ar
68 91 93 ar
69 34 31 1
70 40 43 1
71 37 34 1
72 40 37 1
73 108 109 1
74 83 84 1
75 14 16 1
76 14 15 1
77 59 61 1
78 59 60 1
79 138 139 1
80 70 71 1
81 11 13 1
82 11 12 1
83 62 64 1
84 62 63 1
85 110 112 1
86 110 111 1
87 85 87 1
88 85 86 1
89 8 9 1
90 66 67 1
91 22 24 1
92 22 23 1
93 51 53 1
94 51 52 1
95 55 58 1
96 55 57 1
97 55 56 1
98 18 21 1
99 18 20 1
100 18 19 1
101 25 27 1
102 25 26 1
103 48 50 1
104 48 49 1
105 130 131 1
106 105 106 1
107 114 115 1
108 89 90 1
109 116 117 1
110 91 92 1
111 2 5 1
112 2 4 1
113 2 3 1
114 73 76 1
115 73 75 1
116 73 74 1
117 134 137 1
118 134 136 1
119 134 135 1
120 78 81 1
121 78 80 1
122 78 79 1
123 31 33 1
124 31 32 1
125 43 45 1
126 43 44 1
127 121 124 1
128 121 123 1
129 121 122 1
130 96 99 1
131 96 98 1
132 96 97 1
133 126 129 1
134 126 128 1
135 126 127 1
136 101 104 1
137 101 103 1
138 101 102 1
139 34 36 1
140 34 35 1
141 40 42 1
142 40 41 1
143 37 39 1
144 37 38 1
@<TRIPOS>MOLECULE
FDBD00597
22 22 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.6594 0.2105 -0.2687 O.2 1 UNK -0.1436
2 N -0.9872 -0.9807 -0.0084 N.pl3 1 UNK -0.2078
3 N1 2.4712 0.3273 0.1851 N.2 1 UNK -0.0323
4 C 0.1863 -0.1864 0.0597 C.2 1 UNK 0.1934
5 C1 -2.2319 -0.3491 -0.0685 C.3 1 UNK 0.1384
6 C2 -0.0009 1.2742 0.0610 C.3 1 UNK 0.0332
7 C3 -0.9191 -2.4448 -0.0173 C.3 1 UNK 0.1285
8 C4 -2.3985 0.9817 -0.0667 C.3 1 UNK 0.0063
9 C5 -1.2261 1.8227 0.0006 C.3 1 UNK -0.0378
10 C6 1.4469 -0.6554 0.1232 C.2 1 UNK 0.1366
11 H -2.7820 -0.7114 0.7747 H 1 UNK 0.1019
12 H1 -2.5346 -0.5906 -1.0660 H 1 UNK 0.1019
13 H2 0.5402 1.6492 -0.7825 H 1 UNK 0.0372
14 H3 0.3271 1.5485 1.0419 H 1 UNK 0.0372
15 H4 0.1038 -2.7546 0.0339 H 1 UNK 0.0981
16 H5 -1.3598 -2.8169 -0.9185 H 1 UNK 0.0981
17 H6 -1.4516 -2.8318 0.8263 H 1 UNK 0.0981
18 H7 -3.0090 1.2225 0.7784 H 1 UNK 0.0326
19 H8 -2.8188 1.1945 -1.0274 H 1 UNK 0.0326
20 H9 -1.2425 2.4434 -0.8708 H 1 UNK 0.0272
21 H10 -1.3250 2.3013 0.9525 H 1 UNK 0.0272
22 H11 1.6561 -1.6660 0.1267 H 1 UNK 0.0928
@<TRIPOS>BOND
1 1 3 2
2 2 4 1
3 2 5 1
4 2 7 1
5 3 10 1
6 4 6 1
7 4 10 2
8 5 8 1
9 6 9 1
10 8 9 1
11 5 11 1
12 5 12 1
13 6 13 1
14 6 14 1
15 7 15 1
16 7 16 1
17 7 17 1
18 8 18 1
19 8 19 1
20 9 20 1
21 9 21 1
22 10 22 1
@<TRIPOS>MOLECULE
FDBD00598
58 62 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 9.1912 -1.7833 0.1494 F 1 UNK -0.2054
2 O 5.9523 1.6240 -0.8664 O.2 1 UNK -0.3543
3 O1 -3.4414 -1.6400 -0.7533 O.2 1 UNK -0.2419
4 N -0.0457 1.0186 0.3337 N.4 1 UNK 0.2355
5 N1 -5.5809 -0.9340 -0.1628 N.am 1 UNK -0.1567
6 N2 4.5766 1.7000 -0.6866 N.ar 1 UNK -0.0818
7 N3 -5.9808 1.3684 0.2111 N.2 1 UNK -0.0504
8 C 2.7915 0.2812 0.2236 C.3 1 UNK 0.0148
9 C1 1.8840 0.2594 -1.0172 C.3 1 UNK -0.0040
10 C2 2.2360 1.2730 1.2586 C.3 1 UNK -0.0040
11 C3 0.4228 0.0153 -0.6318 C.3 1 UNK -0.0313
12 C4 0.7618 0.9922 1.5608 C.3 1 UNK -0.0313
13 C5 -1.4587 0.8058 0.6469 C.3 1 UNK -0.0275
14 C6 4.2410 0.5438 -0.1178 C.ar 1 UNK 0.0948
15 C7 -2.2894 0.8902 -0.6257 C.3 1 UNK 0.0236
16 C8 -3.7445 0.6692 -0.3305 C.2 1 UNK 0.0902
17 C9 5.3374 -0.3053 0.0907 C.ar 1 UNK 0.0447
18 C10 -6.1085 -2.2907 -0.3388 C.3 1 UNK 0.0886
19 C11 -7.4615 -2.5340 0.3033 C.3 1 UNK -0.0157
20 C12 -6.3969 0.1440 0.1301 C.2 1 UNK 0.2963
21 C13 -8.4041 -1.4136 -0.0860 C.3 1 UNK -0.0387
22 C14 -7.8599 -0.1049 0.4478 C.3 1 UNK 0.0515
23 C15 -4.2236 -0.7450 -0.4347 C.2 1 UNK 0.3347
24 C16 -4.6495 1.6171 -0.0177 C.2 1 UNK 0.1607
25 C17 6.4036 0.4267 -0.4020 C.ar 1 UNK 0.1702
26 C18 5.5750 -1.5810 0.6232 C.ar 1 UNK -0.0464
27 C19 -4.2881 3.0703 0.1460 C.3 1 UNK 0.0022
28 C20 7.7228 -0.0170 -0.4096 C.ar 1 UNK 0.0192
29 C21 6.8926 -2.0600 0.6316 C.ar 1 UNK -0.0256
30 C22 7.9450 -1.2906 0.1243 C.ar 1 UNK 0.1270
31 H 0.0602 1.9391 -0.0928 H 1 UNK 0.2033
32 H1 2.7830 -0.6956 0.6602 H 1 UNK 0.0369
33 H2 2.2073 -0.5226 -1.6721 H 1 UNK 0.0323
34 H3 1.9515 1.2107 -1.5024 H 1 UNK 0.0323
35 H4 2.3300 2.2672 0.8744 H 1 UNK 0.0323
36 H5 2.7939 1.1638 2.1651 H 1 UNK 0.0323
37 H6 -0.1838 0.0675 -1.5117 H 1 UNK 0.0815
38 H7 0.3482 -0.9515 -0.1795 H 1 UNK 0.0815
39 H8 0.6761 0.0269 2.0145 H 1 UNK 0.0815
40 H9 0.4002 1.7525 2.2212 H 1 UNK 0.0815
41 H10 -1.7866 1.5566 1.3351 H 1 UNK 0.0818
42 H11 -1.5808 -0.1633 1.0838 H 1 UNK 0.0818
43 H12 -1.9538 0.1423 -1.3135 H 1 UNK 0.0369
44 H13 -2.1704 1.8662 -1.0479 H 1 UNK 0.0369
45 H14 -5.4086 -2.9783 0.0882 H 1 UNK 0.0731
46 H15 -6.2449 -2.4273 -1.3912 H 1 UNK 0.0731
47 H16 -7.3538 -2.5580 1.3676 H 1 UNK 0.0302
48 H17 -7.8565 -3.4701 -0.0323 H 1 UNK 0.0302
49 H18 -9.3718 -1.5971 0.3321 H 1 UNK 0.0272
50 H19 -8.4863 -1.3636 -1.1517 H 1 UNK 0.0272
51 H20 -8.4342 0.6931 0.0254 H 1 UNK 0.0387
52 H21 -7.9357 -0.1558 1.5139 H 1 UNK 0.0387
53 H22 4.8012 -2.1514 0.9985 H 1 UNK 0.0626
54 H23 -5.1657 3.6305 0.3928 H 1 UNK 0.0314
55 H24 -3.8744 3.4402 -0.7688 H 1 UNK 0.0314
56 H25 -3.5675 3.1725 0.9303 H 1 UNK 0.0314
57 H26 8.4913 0.5594 -0.7867 H 1 UNK 0.0684
58 H27 7.0895 -2.9962 1.0186 H 1 UNK 0.0646
@<TRIPOS>BOND
1 1 30 1
2 2 6 ar
3 2 25 ar
4 3 23 2
5 4 11 1
6 4 12 1
7 4 13 1
8 5 18 1
9 5 20 1
10 5 23 am
11 6 14 ar
12 7 20 2
13 7 24 1
14 8 9 1
15 8 10 1
16 8 14 1
17 9 11 1
18 10 12 1
19 13 15 1
20 14 17 ar
21 15 16 1
22 16 23 1
23 16 24 2
24 17 25 ar
25 17 26 ar
26 18 19 1
27 19 21 1
28 20 22 1
29 21 22 1
30 24 27 1
31 25 28 ar
32 26 29 ar
33 28 30 ar
34 29 30 ar
35 4 31 1
36 8 32 1
37 9 33 1
38 9 34 1
39 10 35 1
40 10 36 1
41 11 37 1
42 11 38 1
43 12 39 1
44 12 40 1
45 13 41 1
46 13 42 1
47 15 43 1
48 15 44 1
49 18 45 1
50 18 46 1
51 19 47 1
52 19 48 1
53 21 49 1
54 21 50 1
55 22 51 1
56 22 52 1
57 26 53 1
58 27 54 1
59 27 55 1
60 27 56 1
61 28 57 1
62 29 58 1
@<TRIPOS>MOLECULE
FDBD00599
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 0.5433 2.0240 -0.9393 N.4 1 UNK 0.2392
2 C 0.7237 1.3523 0.3464 C.3 1 UNK -0.0053
3 C1 2.1049 0.7959 0.5043 C.ar 1 UNK 0.0048
4 C2 2.4339 -0.5073 0.0974 C.ar 1 UNK -0.0097
5 C3 3.7580 -0.9744 0.2748 C.ar 1 UNK -0.0174
6 C4 -0.8324 2.5008 -1.0792 C.3 1 UNK -0.0126
7 C5 3.0677 1.6269 1.0780 C.ar 1 UNK -0.0529
8 C6 1.4847 3.1356 -1.0726 C.3 1 UNK -0.0425
9 C7 1.4776 -1.3574 -0.4817 C.ar 1 UNK -0.0536
10 C8 4.7142 -0.1243 0.8539 C.ar 1 UNK -0.0540
11 C9 4.3699 1.1676 1.2524 C.ar 1 UNK -0.0607
12 C10 4.0869 -2.2776 -0.1322 C.ar 1 UNK -0.0540
13 C11 -1.8197 1.3793 -0.9464 C.2 1 UNK -0.0389
14 C12 1.8219 -2.6494 -0.8803 C.ar 1 UNK -0.0612
15 C13 3.1240 -3.1086 -0.7058 C.ar 1 UNK -0.0612
16 C14 -2.7754 1.3477 -0.0041 C.2 1 UNK -0.0536
17 C15 -3.7761 0.2793 0.1560 C.ar 1 UNK -0.0251
18 C16 -3.5372 -0.9651 -0.4056 C.ar 1 UNK -0.0546
19 C17 -4.9386 0.5378 0.8652 C.ar 1 UNK -0.0546
20 C18 -4.4851 -1.9771 -0.2543 C.ar 1 UNK -0.0612
21 C19 -5.8865 -0.4744 1.0164 C.ar 1 UNK -0.0612
22 C20 -5.6597 -1.7317 0.4567 C.ar 1 UNK -0.0617
23 H 0.7296 1.3514 -1.6832 H 1 UNK 0.2037
24 H1 0.0188 0.5505 0.4183 H 1 UNK 0.0867
25 H2 0.5703 2.0758 1.1197 H 1 UNK 0.0867
26 H3 -0.9474 2.9529 -2.0422 H 1 UNK 0.0861
27 H4 -1.0227 3.2093 -0.3003 H 1 UNK 0.0861
28 H5 2.8141 2.5827 1.3732 H 1 UNK 0.0622
29 H6 1.3029 3.8517 -0.2987 H 1 UNK 0.0778
30 H7 1.3541 3.6011 -2.0271 H 1 UNK 0.0778
31 H8 2.4858 2.7671 -0.9895 H 1 UNK 0.0778
32 H9 0.5103 -1.0230 -0.6138 H 1 UNK 0.0624
33 H10 5.6815 -0.4587 0.9860 H 1 UNK 0.0624
34 H11 5.0813 1.7831 1.6768 H 1 UNK 0.0618
35 H12 5.0507 -2.6242 -0.0057 H 1 UNK 0.0624
36 H13 -1.7614 0.5931 -1.6124 H 1 UNK 0.0625
37 H14 1.1106 -3.2649 -1.3048 H 1 UNK 0.0618
38 H15 3.3775 -4.0645 -1.0009 H 1 UNK 0.0618
39 H16 -2.8117 2.1355 0.6616 H 1 UNK 0.0622
40 H17 -2.6664 -1.1412 -0.9306 H 1 UNK 0.0623
41 H18 -5.1013 1.4699 1.2773 H 1 UNK 0.0623
42 H19 -4.3174 -2.9074 -0.6684 H 1 UNK 0.0618
43 H20 -6.7556 -0.2930 1.5424 H 1 UNK 0.0618
44 H21 -6.3610 -2.4804 0.5687 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 2 1
2 1 6 1
3 1 8 1
4 2 3 1
5 3 4 ar
6 3 7 ar
7 4 5 ar
8 4 9 ar
9 5 10 ar
10 5 12 ar
11 6 13 1
12 7 11 ar
13 9 14 ar
14 10 11 ar
15 12 15 ar
16 13 16 2
17 14 15 ar
18 16 17 1
19 17 18 ar
20 17 19 ar
21 18 20 ar
22 19 21 ar
23 20 22 ar
24 21 22 ar
25 1 23 1
26 2 24 1
27 2 25 1
28 6 26 1
29 6 27 1
30 7 28 1
31 8 29 1
32 8 30 1
33 8 31 1
34 9 32 1
35 10 33 1
36 11 34 1
37 12 35 1
38 13 36 1
39 14 37 1
40 15 38 1
41 16 39 1
42 18 40 1
43 19 41 1
44 20 42 1
45 21 43 1
46 22 44 1
@<TRIPOS>MOLECULE
FDBD00600
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.2801 0.7535 -0.8506 S.O 1 UNK 0.1407
2 O 5.6794 -1.1955 -0.9123 O.3 1 UNK -0.4945
3 O1 0.4081 2.2558 -0.6932 O.2 1 UNK -0.2447
4 O2 -7.1755 -0.0818 0.1881 O.3 1 UNK -0.4950
5 N -2.5021 1.0087 -0.7845 N.4 1 UNK -0.2290
6 N1 -1.7127 -0.8258 0.1906 N.4 1 UNK -0.2291
7 N2 3.0761 1.3690 1.0722 N.3 1 UNK -0.2582
8 C 1.1694 -0.0051 0.5395 C.3 1 UNK 0.0775
9 C1 2.6468 0.2481 0.4571 C.3 1 UNK 0.0604
10 C2 3.4646 -0.6395 -0.2162 C.3 1 UNK 0.0136
11 C3 -1.3970 0.2748 -0.4545 C.3 1 UNK 0.3479
12 C4 -3.6044 0.3372 -0.3214 C.3 1 UNK 0.1770
13 C5 4.8250 -0.3558 -0.2617 C.3 1 UNK 0.1290
14 C6 -3.0854 -0.8042 0.2831 C.3 1 UNK 0.1738
15 C7 5.3119 0.7892 0.3590 C.3 1 UNK 0.0095
16 C8 2.9178 -1.8613 -0.8742 C.3 1 UNK -0.0345
17 C9 -4.9692 0.6215 -0.3779 C.3 1 UNK 0.0307
18 C10 4.4044 1.6116 1.0067 C.3 1 UNK 0.0343
19 C11 -3.9657 -1.7280 0.8715 C.3 1 UNK -0.0075
20 C12 -5.8310 -0.3087 0.2126 C.3 1 UNK 0.1243
21 C13 -5.3402 -1.4632 0.8268 C.3 1 UNK -0.0157
22 C14 6.7596 1.1374 0.3384 C.3 1 UNK -0.0348
23 C15 6.2584 -2.2501 -0.1470 C.3 1 UNK 0.0788
24 C16 -7.6182 1.1125 -0.4522 C.3 1 UNK 0.0788
25 H -2.5059 1.8662 -1.2682 H 1 UNK 0.3120
26 H1 -1.1000 -1.5160 0.5333 H 1 UNK 0.3120
27 H2 0.9972 -1.0611 0.5266 H 1 UNK 0.0471
28 H3 0.8060 0.4313 1.4463 H 1 UNK 0.0471
29 H4 1.8585 -1.9012 -0.7283 H 1 UNK 0.0279
30 H5 3.3701 -2.7306 -0.4444 H 1 UNK 0.0279
31 H6 3.1325 -1.8286 -1.9219 H 1 UNK 0.0279
32 H7 -5.3255 1.4764 -0.8331 H 1 UNK 0.0698
33 H8 4.7646 2.4618 1.4676 H 1 UNK 0.0833
34 H9 -3.6074 -2.5823 1.3263 H 1 UNK 0.0662
35 H10 -6.0005 -2.1313 1.2542 H 1 UNK 0.0655
36 H11 7.2986 0.3894 -0.2046 H 1 UNK 0.0279
37 H12 7.1291 1.1858 1.3414 H 1 UNK 0.0279
38 H13 6.8913 2.0872 -0.1364 H 1 UNK 0.0279
39 H14 6.9041 -2.8312 -0.7717 H 1 UNK 0.0660
40 H15 5.4825 -2.8751 0.2432 H 1 UNK 0.0660
41 H16 6.8230 -1.8354 0.6618 H 1 UNK 0.0660
42 H17 -8.6855 1.1695 -0.4021 H 1 UNK 0.0660
43 H18 -7.3092 1.1036 -1.4766 H 1 UNK 0.0660
44 H19 -7.1922 1.9608 0.0415 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 3 2
2 1 8 1
3 1 11 1
4 2 13 1
5 2 23 1
6 4 20 1
7 4 24 1
8 5 11 1
9 5 12 1
10 6 11 1
11 6 14 1
12 7 9 1
13 7 18 1
14 8 9 1
15 9 10 1
16 10 13 1
17 10 16 1
18 12 14 1
19 12 17 1
20 13 15 1
21 14 19 1
22 15 18 1
23 15 22 1
24 17 20 1
25 19 21 1
26 20 21 1
27 5 25 1
28 6 26 1
29 8 27 1
30 8 28 1
31 16 29 1
32 16 30 1
33 16 31 1
34 17 32 1
35 18 33 1
36 19 34 1
37 21 35 1
38 22 36 1
39 22 37 1
40 22 38 1
41 23 39 1
42 23 40 1
43 23 41 1
44 24 42 1
45 24 43 1
46 24 44 1
@<TRIPOS>MOLECULE
FDBD00601
57 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -6.5085 3.3198 -0.2186 Cl 1 UNK -0.0835
2 N -0.6116 0.1454 -0.1554 N.4 1 UNK 0.2514
3 N1 2.0638 1.2361 -0.2621 N.4 1 UNK 0.2460
4 C 0.5584 -0.6699 0.1933 C.3 1 UNK 0.0104
5 C1 -0.3538 1.5613 0.1341 C.3 1 UNK 0.0104
6 C2 1.8055 -0.1800 -0.5507 C.3 1 UNK 0.0098
7 C3 0.8936 2.0519 -0.6088 C.3 1 UNK 0.0098
8 C4 -1.8002 -0.3218 0.5551 C.3 1 UNK 0.0313
9 C5 3.2516 1.7028 -0.9746 C.3 1 UNK -0.0055
10 C6 -2.9932 0.6020 0.3586 C.ar 1 UNK 0.0049
11 C7 -2.1426 -1.7672 0.2253 C.ar 1 UNK 0.0048
12 C8 4.4815 0.9279 -0.5823 C.ar 1 UNK -0.0026
13 C9 -3.1854 1.6419 1.2452 C.ar 1 UNK -0.0515
14 C10 -3.8481 0.3718 -0.7002 C.ar 1 UNK -0.0515
15 C11 -2.7695 -2.5394 1.1821 C.ar 1 UNK -0.0529
16 C12 -1.8165 -2.2627 -1.0208 C.ar 1 UNK -0.0529
17 C13 4.7271 0.6678 0.7587 C.ar 1 UNK -0.0506
18 C14 5.3531 0.4855 -1.5677 C.ar 1 UNK -0.0535
19 C15 -4.2797 2.4880 1.0656 C.ar 1 UNK -0.0429
20 C16 -4.9424 1.2180 -0.8800 C.ar 1 UNK -0.0429
21 C17 -3.0836 -3.8644 0.8799 C.ar 1 UNK -0.0613
22 C18 -2.1307 -3.5878 -1.3230 C.ar 1 UNK -0.0613
23 C19 5.8672 -0.0493 1.1215 C.ar 1 UNK -0.0500
24 C20 -5.1582 2.2762 0.0029 C.ar 1 UNK 0.0410
25 C21 -2.7644 -4.3886 -0.3726 C.ar 1 UNK -0.0617
26 C22 6.4931 -0.2318 -1.2048 C.ar 1 UNK -0.0611
27 C23 6.7502 -0.4991 0.1398 C.ar 1 UNK -0.0588
28 C24 6.1429 -0.3346 2.5594 C.3 1 UNK -0.0397
29 H -0.7847 0.0482 -1.1559 H 1 UNK 0.2048
30 H1 2.2382 1.3334 0.7382 H 1 UNK 0.2041
31 H2 0.3682 -1.6884 -0.0738 H 1 UNK 0.0868
32 H3 0.7326 -0.5867 1.2457 H 1 UNK 0.0868
33 H4 -0.2051 1.6824 1.1868 H 1 UNK 0.0868
34 H5 -1.1950 2.1362 -0.1926 H 1 UNK 0.0868
35 H6 2.6492 -0.7605 -0.2407 H 1 UNK 0.0868
36 H7 1.6424 -0.2908 -1.6024 H 1 UNK 0.0868
37 H8 0.7216 1.9877 -1.6629 H 1 UNK 0.0868
38 H9 1.0859 3.0649 -0.3228 H 1 UNK 0.0868
39 H10 -1.5552 -0.2929 1.5963 H 1 UNK 0.0958
40 H11 3.4071 2.7369 -0.7478 H 1 UNK 0.0867
41 H12 3.0884 1.5583 -2.0222 H 1 UNK 0.0867
42 H13 -2.5301 1.7911 2.0284 H 1 UNK 0.0623
43 H14 -3.6805 -0.4136 -1.3483 H 1 UNK 0.0623
44 H15 -3.0021 -2.1430 2.1061 H 1 UNK 0.0622
45 H16 -1.3479 -1.6628 -1.7176 H 1 UNK 0.0622
46 H17 4.0713 1.0024 1.4819 H 1 UNK 0.0625
47 H18 5.1592 0.6857 -2.5614 H 1 UNK 0.0622
48 H19 -4.4394 3.2707 1.7189 H 1 UNK 0.0632
49 H20 -5.5923 1.0612 -1.6662 H 1 UNK 0.0632
50 H21 -3.5522 -4.4569 1.5831 H 1 UNK 0.0618
51 H22 -1.8944 -3.9757 -2.2497 H 1 UNK 0.0618
52 H23 -2.9970 -5.3689 -0.5962 H 1 UNK 0.0618
53 H24 7.1463 -0.5647 -1.9312 H 1 UNK 0.0618
54 H25 7.5937 -1.0296 0.4083 H 1 UNK 0.0620
55 H26 5.3640 0.0841 3.1618 H 1 UNK 0.0278
56 H27 7.0805 0.1004 2.8359 H 1 UNK 0.0278
57 H28 6.1819 -1.3930 2.7119 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 24 1
2 2 4 1
3 2 5 1
4 2 8 1
5 3 6 1
6 3 7 1
7 3 9 1
8 4 6 1
9 5 7 1
10 8 10 1
11 8 11 1
12 9 12 1
13 10 13 ar
14 10 14 ar
15 11 15 ar
16 11 16 ar
17 12 17 ar
18 12 18 ar
19 13 19 ar
20 14 20 ar
21 15 21 ar
22 16 22 ar
23 17 23 ar
24 18 26 ar
25 19 24 ar
26 20 24 ar
27 21 25 ar
28 22 25 ar
29 23 27 ar
30 23 28 1
31 26 27 ar
32 2 29 1
33 3 30 1
34 4 31 1
35 4 32 1
36 5 33 1
37 5 34 1
38 6 35 1
39 6 36 1
40 7 37 1
41 7 38 1
42 8 39 1
43 9 40 1
44 9 41 1
45 13 42 1
46 14 43 1
47 15 44 1
48 16 45 1
49 17 46 1
50 18 47 1
51 19 48 1
52 20 49 1
53 21 50 1
54 22 51 1
55 25 52 1
56 26 53 1
57 27 54 1
58 28 55 1
59 28 56 1
60 28 57 1
@<TRIPOS>MOLECULE
FDBD00602
49 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.6669 1.6417 -0.1035 O.3 1 UNK -0.4920
2 O1 -3.6640 1.6313 -0.1582 O.3 1 UNK -0.4920
3 N 9.1993 -1.3605 1.3072 N.pl3 1 UNK -0.2466
4 N1 -8.5761 -2.5251 -0.6091 N.pl3 1 UNK -0.2466
5 N2 8.5360 -2.4390 -0.6569 N.2 1 UNK -0.0994
6 N3 -9.1446 -1.2890 1.2908 N.2 1 UNK -0.0994
7 C -0.0035 1.0239 -0.7507 C.3 1 UNK -0.0469
8 C1 1.2554 1.6400 -0.1334 C.3 1 UNK -0.0185
9 C2 -1.2696 1.6515 -0.1705 C.3 1 UNK -0.0185
10 C3 2.5323 1.0519 -0.7215 C.3 1 UNK 0.0896
11 C4 -2.5268 1.0158 -0.7470 C.3 1 UNK 0.0896
12 C5 4.7951 0.8679 -0.0131 C.ar 1 UNK 0.1205
13 C6 -4.7936 0.8631 -0.0444 C.ar 1 UNK 0.1205
14 C7 5.0539 -0.1033 -0.9803 C.ar 1 UNK -0.0191
15 C8 -5.6903 1.0920 0.9993 C.ar 1 UNK -0.0191
16 C9 5.6852 1.0535 1.0448 C.ar 1 UNK -0.0191
17 C10 -5.0476 -0.1459 -0.9736 C.ar 1 UNK -0.0191
18 C11 7.0927 -0.7038 0.1682 C.ar 1 UNK 0.0649
19 C12 -7.0948 -0.6972 0.1848 C.ar 1 UNK 0.0649
20 C13 6.2027 -0.8891 -0.8896 C.ar 1 UNK -0.0434
21 C14 -6.8409 0.3118 1.1139 C.ar 1 UNK -0.0434
22 C15 6.8339 0.2675 1.1355 C.ar 1 UNK -0.0434
23 C16 -6.1981 -0.9260 -0.8589 C.ar 1 UNK -0.0434
24 C17 8.2910 -1.5225 0.2627 C.2 1 UNK 0.3081
25 C18 -8.2947 -1.5104 0.3037 C.2 1 UNK 0.3081
26 H 10.0042 -1.9257 1.3517 H 1 UNK 0.2884
27 H1 9.0361 -0.6809 2.0005 H 1 UNK 0.2884
28 H2 -9.3943 -3.0636 -0.5098 H 1 UNK 0.2884
29 H3 -7.9567 -2.7035 -1.3533 H 1 UNK 0.2884
30 H4 9.3466 -2.9943 -0.5948 H 1 UNK 0.3633
31 H5 -9.9574 -1.8384 1.3731 H 1 UNK 0.3633
32 H6 -0.0118 -0.0271 -0.5499 H 1 UNK 0.0267
33 H7 0.0123 1.2075 -1.8047 H 1 UNK 0.0267
34 H8 1.2463 1.4585 0.9211 H 1 UNK 0.0298
35 H9 1.2473 2.6881 -0.3484 H 1 UNK 0.0298
36 H10 -1.2740 2.6971 -0.3977 H 1 UNK 0.0298
37 H11 -1.2682 1.4895 0.8872 H 1 UNK 0.0298
38 H12 2.5462 -0.0047 -0.5534 H 1 UNK 0.0696
39 H13 2.5603 1.2520 -1.7722 H 1 UNK 0.0696
40 H14 -2.5487 1.1599 -1.8070 H 1 UNK 0.0696
41 H15 -2.5322 -0.0333 -0.5367 H 1 UNK 0.0696
42 H16 4.3954 -0.2404 -1.7630 H 1 UNK 0.0654
43 H17 -5.5025 1.8385 1.6866 H 1 UNK 0.0654
44 H18 5.4938 1.7722 1.7602 H 1 UNK 0.0654
45 H19 -4.3843 -0.3151 -1.7458 H 1 UNK 0.0654
46 H20 6.3942 -1.6076 -1.6052 H 1 UNK 0.0627
47 H21 -7.5043 0.4811 1.8861 H 1 UNK 0.0627
48 H22 7.4924 0.4045 1.9182 H 1 UNK 0.0627
49 H23 -6.3860 -1.6725 -1.5462 H 1 UNK 0.0627
@<TRIPOS>BOND
1 1 10 1
2 1 12 1
3 2 11 1
4 2 13 1
5 3 24 1
6 4 25 1
7 5 24 2
8 6 25 2
9 7 8 1
10 7 9 1
11 8 10 1
12 9 11 1
13 12 14 ar
14 12 16 ar
15 13 15 ar
16 13 17 ar
17 14 20 ar
18 15 21 ar
19 16 22 ar
20 17 23 ar
21 18 20 ar
22 18 22 ar
23 18 24 1
24 19 21 ar
25 19 23 ar
26 19 25 1
27 3 26 1
28 3 27 1
29 4 28 1
30 4 29 1
31 5 30 1
32 6 31 1
33 7 32 1
34 7 33 1
35 8 34 1
36 8 35 1
37 9 36 1
38 9 37 1
39 10 38 1
40 10 39 1
41 11 40 1
42 11 41 1
43 14 42 1
44 15 43 1
45 16 44 1
46 17 45 1
47 20 46 1
48 21 47 1
49 22 48 1
50 23 49 1
@<TRIPOS>MOLECULE
FDBD00603
50 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.9884 -0.3890 -1.6805 S.3 1 UNK -0.1275
2 O -1.8373 1.4240 2.2443 O.2 1 UNK -0.2734
3 O1 0.3824 -0.1769 1.3716 O.2 1 UNK -0.2688
4 O2 -4.5167 -2.2661 0.8752 O.co2 1 UNK -0.5478
5 O3 -5.0346 -0.0505 0.7373 O.co2 1 UNK -0.5478
6 N -2.5375 0.6211 0.1383 N.am 1 UNK -0.2761
7 N1 0.4433 1.7382 0.0142 N.am 1 UNK -0.2396
8 N2 2.6919 1.7635 -0.4536 N.4 1 UNK 0.2567
9 C -1.8212 1.1108 -1.0432 C.3 1 UNK 0.1007
10 C1 -1.0066 2.0052 -0.0986 C.3 1 UNK 0.1355
11 C2 -2.7876 -0.8000 0.2701 C.3 1 UNK 0.0807
12 C3 -2.3724 -1.4689 -1.0579 C.3 1 UNK 0.0366
13 C4 -1.8479 1.3852 1.0348 C.2 1 UNK 0.2405
14 C5 1.4700 2.5725 -0.5727 C.3 1 UNK 0.0568
15 C6 0.9834 0.6819 0.7428 C.2 1 UNK 0.2734
16 C7 2.4859 0.8083 0.6418 C.3 1 UNK 0.0831
17 C8 -3.4709 -1.4933 -2.1295 C.3 1 UNK -0.0486
18 C9 -1.8348 -2.8823 -0.8263 C.3 1 UNK -0.0486
19 C10 -4.2260 -0.9622 0.6455 C.2 1 UNK 0.0635
20 C11 1.2255 2.8430 -2.0591 C.3 1 UNK -0.0008
21 C12 1.6278 3.8885 0.2000 C.3 1 UNK -0.0008
22 C13 3.1827 -0.5063 0.3957 C.ar 1 UNK 0.0092
23 C14 3.6012 -1.2911 1.4730 C.ar 1 UNK -0.0528
24 C15 3.4124 -0.9451 -0.9107 C.ar 1 UNK -0.0528
25 C16 4.2455 -2.5072 1.2455 C.ar 1 UNK -0.0613
26 C17 4.0567 -2.1612 -1.1381 C.ar 1 UNK -0.0613
27 C18 4.4733 -2.9422 -0.0599 C.ar 1 UNK -0.0617
28 H 3.4887 2.3653 -0.2452 H 1 UNK 0.2047
29 H1 2.8829 1.2720 -1.3267 H 1 UNK 0.2047
30 H2 -2.2262 1.5759 -1.9176 H 1 UNK 0.0640
31 H3 -0.9201 3.0569 -0.2755 H 1 UNK 0.0626
32 H4 -2.2175 -1.2810 1.0372 H 1 UNK 0.0576
33 H5 2.9147 1.1416 1.5637 H 1 UNK 0.1004
34 H6 -3.8403 -0.5011 -2.2843 H 1 UNK 0.0244
35 H7 -4.2712 -2.1253 -1.8055 H 1 UNK 0.0244
36 H8 -3.0670 -1.8705 -3.0457 H 1 UNK 0.0244
37 H9 -1.0702 -2.8549 -0.0783 H 1 UNK 0.0244
38 H10 -1.4270 -3.2629 -1.7394 H 1 UNK 0.0244
39 H11 -2.6312 -3.5177 -0.4992 H 1 UNK 0.0244
40 H12 1.1186 1.9133 -2.5779 H 1 UNK 0.0305
41 H13 2.0548 3.3842 -2.4643 H 1 UNK 0.0305
42 H14 0.3322 3.4205 -2.1743 H 1 UNK 0.0305
43 H15 1.7975 3.6763 1.2349 H 1 UNK 0.0305
44 H16 0.7366 4.4717 0.0970 H 1 UNK 0.0305
45 H17 2.4593 4.4354 -0.1930 H 1 UNK 0.0305
46 H18 3.4333 -0.9704 2.4394 H 1 UNK 0.0622
47 H19 3.1047 -0.3682 -1.7092 H 1 UNK 0.0622
48 H20 4.5536 -3.0850 2.0431 H 1 UNK 0.0618
49 H21 4.2252 -2.4832 -2.1040 H 1 UNK 0.0618
50 H22 4.9501 -3.8419 -0.2282 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 1
2 1 12 1
3 2 13 2
4 3 15 2
5 4 19 ar
6 5 19 ar
7 6 9 1
8 6 11 1
9 6 13 am
10 7 10 1
11 7 14 1
12 7 15 am
13 8 14 1
14 8 16 1
15 9 10 1
16 10 13 1
17 11 12 1
18 11 19 1
19 12 17 1
20 12 18 1
21 14 20 1
22 14 21 1
23 15 16 1
24 16 22 1
25 22 23 ar
26 22 24 ar
27 23 25 ar
28 24 26 ar
29 25 27 ar
30 26 27 ar
31 8 28 1
32 8 29 1
33 9 30 1
34 10 31 1
35 11 32 1
36 16 33 1
37 17 34 1
38 17 35 1
39 17 36 1
40 18 37 1
41 18 38 1
42 18 39 1
43 20 40 1
44 20 41 1
45 20 42 1
46 21 43 1
47 21 44 1
48 21 45 1
49 23 46 1
50 24 47 1
51 25 48 1
52 26 49 1
53 27 50 1
@<TRIPOS>MOLECULE
FDBD00604
20 21 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.3641 -1.6594 -0.2511 S.2 1 UNK -0.0525
2 F 2.6170 -0.4337 1.4050 F 1 UNK -0.1328
3 F1 4.3942 0.1279 0.2639 F 1 UNK -0.1328
4 F2 3.2462 -1.6296 -0.3437 F 1 UNK -0.1328
5 O 2.3758 0.4570 -0.6871 O.3 1 UNK -0.4057
6 N -3.0844 0.7633 0.2622 N.ar 1 UNK -0.2251
7 N1 -4.8276 -0.8298 0.2889 N.pl3 1 UNK -0.3375
8 C -1.1368 -0.4483 -0.2556 C.ar 1 UNK 0.0442
9 C1 -1.7151 0.7896 0.0408 C.ar 1 UNK 0.0805
10 C2 0.2387 -0.5839 -0.5041 C.ar 1 UNK -0.0037
11 C3 1.0375 0.5612 -0.4496 C.ar 1 UNK 0.1312
12 C4 -0.8852 1.9309 0.0892 C.ar 1 UNK -0.0317
13 C5 0.4850 1.8033 -0.1571 C.ar 1 UNK -0.0175
14 C6 -3.5269 -0.4658 0.1342 C.ar 1 UNK 0.1566
15 C7 3.1458 -0.3828 0.1640 C.3 1 UNK 0.5752
16 H -5.0916 -1.7718 0.1784 H 1 UNK 0.1442
17 H1 -5.5055 -0.1514 0.5114 H 1 UNK 0.1442
18 H2 0.6490 -1.5056 -0.7214 H 1 UNK 0.0666
19 H3 -1.2886 2.8558 0.3056 H 1 UNK 0.0640
20 H4 1.0913 2.6376 -0.1216 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 8 ar
2 1 14 ar
3 2 15 1
4 3 15 1
5 4 15 1
6 5 11 1
7 5 15 1
8 6 9 ar
9 6 14 ar
10 7 14 1
11 8 9 ar
12 8 10 ar
13 9 12 ar
14 10 11 ar
15 11 13 ar
16 12 13 ar
17 7 16 1
18 7 17 1
19 10 18 1
20 12 19 1
21 13 20 1
@<TRIPOS>MOLECULE
FDBD00605
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.1144 -0.2859 -1.9416 O.3 1 UNK -0.3804
2 O1 -0.2290 2.1443 1.2399 O.3 1 UNK -0.3915
3 O2 4.3267 1.6729 0.0603 O.2 1 UNK -0.2919
4 O3 6.7987 0.5839 -0.4649 O.3 1 UNK -0.3874
5 O4 -6.4227 -0.0344 -1.3444 O.2 1 UNK -0.2927
6 C 1.8917 0.1629 0.1439 C.3 1 UNK 0.0091
7 C1 0.9976 -1.0770 -0.0738 C.3 1 UNK -0.0292
8 C2 -0.4048 -0.9389 0.5376 C.3 1 UNK -0.0314
9 C3 -1.1203 0.2887 -0.1144 C.3 1 UNK -0.0028
10 C4 3.2007 -0.3456 -0.5210 C.3 1 UNK 0.1315
11 C5 1.2023 1.3572 -0.5469 C.3 1 UNK -0.0179
12 C6 -2.6188 0.4571 0.3689 C.3 1 UNK -0.0049
13 C7 -0.2481 1.5819 -0.0645 C.3 1 UNK 0.0597
14 C8 1.8852 -2.2363 0.3713 C.3 1 UNK -0.0463
15 C9 3.3025 -1.8232 -0.0778 C.3 1 UNK -0.0162
16 C10 -1.2196 -2.2201 0.2998 C.3 1 UNK -0.0459
17 C11 2.1566 0.4723 1.6434 C.3 1 UNK -0.0562
18 C12 -3.3459 -0.8879 0.2342 C.2 1 UNK -0.0600
19 C13 -2.6438 -2.0894 0.8180 C.3 1 UNK -0.0305
20 C14 -3.3005 1.5233 -0.5375 C.3 1 UNK -0.0366
21 C15 -2.7469 0.8977 1.8447 C.3 1 UNK -0.0555
22 C16 4.4119 0.4683 -0.1739 C.2 1 UNK 0.1902
23 C17 -4.8187 1.5076 -0.4589 C.3 1 UNK 0.0107
24 C18 -4.5569 -1.0370 -0.3282 C.2 1 UNK -0.0194
25 C19 -5.3417 0.1333 -0.7839 C.2 1 UNK 0.1561
26 C20 5.7297 -0.2757 -0.1305 C.3 1 UNK 0.1052
27 H 2.3454 -0.7960 -2.2405 H 1 UNK 0.2108
28 H1 -1.1390 2.2860 1.5443 H 1 UNK 0.2098
29 H2 7.6331 0.0903 -0.4317 H 1 UNK 0.2100
30 H3 0.6955 -1.2398 -1.0873 H 1 UNK 0.0310
31 H4 -0.3232 -0.7883 1.5938 H 1 UNK 0.0307
32 H5 -1.2176 0.0812 -1.1596 H 1 UNK 0.0337
33 H6 1.1864 1.1777 -1.6016 H 1 UNK 0.0297
34 H7 1.7608 2.2353 -0.2982 H 1 UNK 0.0297
35 H8 -0.7133 2.2657 -0.7433 H 1 UNK 0.0596
36 H9 1.5868 -3.1470 -0.1047 H 1 UNK 0.0269
37 H10 1.8256 -2.4168 1.4243 H 1 UNK 0.0269
38 H11 3.9921 -1.9201 0.7346 H 1 UNK 0.0297
39 H12 3.6565 -2.4454 -0.8731 H 1 UNK 0.0297
40 H13 -0.7410 -3.0333 0.8042 H 1 UNK 0.0271
41 H14 -1.2646 -2.3941 -0.7550 H 1 UNK 0.0271
42 H15 2.6344 -0.3681 2.1020 H 1 UNK 0.0236
43 H16 1.2275 0.6674 2.1369 H 1 UNK 0.0236
44 H17 2.7903 1.3307 1.7239 H 1 UNK 0.0236
45 H18 -2.6169 -1.9909 1.8831 H 1 UNK 0.0310
46 H19 -3.1852 -2.9648 0.5257 H 1 UNK 0.0310
47 H20 -3.0123 1.3395 -1.5514 H 1 UNK 0.0278
48 H21 -2.9781 2.4827 -0.1905 H 1 UNK 0.0278
49 H22 -2.2807 0.1702 2.4759 H 1 UNK 0.0238
50 H23 -3.7818 0.9831 2.1029 H 1 UNK 0.0238
51 H24 -2.2669 1.8448 1.9771 H 1 UNK 0.0238
52 H25 -5.2163 2.2119 -1.1594 H 1 UNK 0.0345
53 H26 -5.1198 1.7702 0.5337 H 1 UNK 0.0345
54 H27 -4.9476 -1.9850 -0.4449 H 1 UNK 0.0652
55 H28 5.8836 -0.6605 0.8560 H 1 UNK 0.0637
56 H29 5.6967 -1.0761 -0.8399 H 1 UNK 0.0637
@<TRIPOS>BOND
1 1 10 1
2 2 13 1
3 3 22 2
4 4 26 1
5 5 25 2
6 6 7 1
7 6 10 1
8 6 11 1
9 6 17 1
10 7 8 1
11 7 14 1
12 8 9 1
13 8 16 1
14 9 12 1
15 9 13 1
16 10 15 1
17 10 22 1
18 11 13 1
19 12 18 1
20 12 20 1
21 12 21 1
22 14 15 1
23 16 19 1
24 18 19 1
25 18 24 2
26 20 23 1
27 22 26 1
28 23 25 1
29 24 25 1
30 1 27 1
31 2 28 1
32 4 29 1
33 7 30 1
34 8 31 1
35 9 32 1
36 11 33 1
37 11 34 1
38 13 35 1
39 14 36 1
40 14 37 1
41 15 38 1
42 15 39 1
43 16 40 1
44 16 41 1
45 17 42 1
46 17 43 1
47 17 44 1
48 19 45 1
49 19 46 1
50 20 47 1
51 20 48 1
52 21 49 1
53 21 50 1
54 21 51 1
55 23 52 1
56 23 53 1
57 24 54 1
58 26 55 1
59 26 56 1
@<TRIPOS>MOLECULE
FDBD00606
26 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.5166 1.3302 -1.1366 O.3 1 UNK -0.3865
2 O1 -0.5157 -1.3358 -1.1294 O.3 1 UNK -0.3865
3 O2 2.0667 -1.0186 1.2058 O.3 1 UNK -0.3869
4 O3 -2.0654 1.0310 1.1961 O.3 1 UNK -0.3869
5 O4 4.3613 -0.1186 -0.0185 O.3 1 UNK -0.3924
6 O5 -4.3721 0.1020 -0.0138 O.3 1 UNK -0.3924
7 C 0.6071 0.4748 0.0024 C.3 1 UNK 0.1114
8 C1 -0.6047 -0.4724 0.0035 C.3 1 UNK 0.1114
9 C2 1.9649 -0.2560 -0.0037 C.3 1 UNK 0.1065
10 C3 -1.9614 0.2601 -0.0078 C.3 1 UNK 0.1065
11 C4 3.1762 0.6728 -0.0496 C.3 1 UNK 0.0727
12 C5 -3.1735 -0.6693 -0.0484 C.3 1 UNK 0.0727
13 H -0.3384 1.7883 -1.1298 H 1 UNK 0.2100
14 H1 0.3386 -1.7951 -1.1196 H 1 UNK 0.2100
15 H2 1.3112 -1.6234 1.2712 H 1 UNK 0.2100
16 H3 -1.3101 1.6364 1.2586 H 1 UNK 0.2100
17 H4 5.1383 0.4614 -0.0472 H 1 UNK 0.2095
18 H5 -5.1392 -0.4912 -0.0397 H 1 UNK 0.2095
19 H6 0.5738 1.0332 0.9146 H 1 UNK 0.0647
20 H7 -0.5708 -1.0267 0.9181 H 1 UNK 0.0647
21 H8 1.9826 -0.8532 -0.8913 H 1 UNK 0.0643
22 H9 -1.9767 0.8524 -0.8988 H 1 UNK 0.0643
23 H10 3.1528 1.2506 -0.9499 H 1 UNK 0.0584
24 H11 3.1588 1.3358 0.7900 H 1 UNK 0.0584
25 H12 -3.1484 -1.2473 -0.9485 H 1 UNK 0.0584
26 H13 -3.1478 -1.3222 0.7989 H 1 UNK 0.0584
@<TRIPOS>BOND
1 1 7 1
2 2 8 1
3 3 9 1
4 4 10 1
5 5 11 1
6 6 12 1
7 7 8 1
8 7 9 1
9 8 10 1
10 9 11 1
11 10 12 1
12 1 13 1
13 2 14 1
14 3 15 1
15 4 16 1
16 5 17 1
17 6 18 1
18 7 19 1
19 8 20 1
20 9 21 1
21 10 22 1
22 11 23 1
23 11 24 1
24 12 25 1
25 12 26 1
@<TRIPOS>MOLECULE
FDBD00607
65 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 14.6395 8.1739 0.0009 O.3 1 UNK -0.3690
2 C 13.8229 7.4213 -0.8985 C.3 1 UNK 0.0730
3 H 12.8290 7.8175 -0.9015 H 1 UNK 0.0610
4 H1 14.2284 7.4816 -1.8869 H 1 UNK 0.0610
5 C1 13.7953 5.9653 -0.4453 C.ar 1 UNK -0.0219
6 C2 12.6038 5.4020 0.0181 C.ar 1 UNK -0.0564
7 H2 11.7428 5.9700 0.0514 H 1 UNK 0.0621
8 C3 12.5785 4.0691 0.4365 C.ar 1 UNK -0.0614
9 H3 11.6981 3.6516 0.7764 H 1 UNK 0.0618
10 C4 13.7454 3.3014 0.3947 C.ar 1 UNK -0.0617
11 H4 13.7279 2.3187 0.7093 H 1 UNK 0.0618
12 C5 14.9363 3.8641 -0.0731 C.ar 1 UNK -0.0614
13 H5 15.7971 3.2959 -0.1079 H 1 UNK 0.0618
14 C6 14.9605 5.1963 -0.4936 C.ar 1 UNK -0.0564
15 H6 15.8392 5.6122 -0.8399 H 1 UNK 0.0621
16 C7 14.7341 9.5265 -0.4517 C.3 1 UNK 0.1014
17 H7 15.1122 9.5462 -1.4525 H 1 UNK 0.0622
18 H8 13.7649 9.9795 -0.4323 H 1 UNK 0.0622
19 C8 15.6861 10.3042 0.4785 C.3 1 UNK 0.1065
20 H9 15.3233 10.2536 1.4838 H 1 UNK 0.0995
21 C9 17.0529 9.6824 0.4007 C.2 1 UNK 0.4050
22 O1 17.4317 8.9760 1.3727 O.co2 1 UNK -0.2399
23 O2 17.7516 9.9094 -0.6240 O.co2 1 UNK -0.2399
24 N 15.7444 11.7242 0.0925 N.4 1 UNK 0.2589
25 H10 16.1143 11.7719 -0.8569 H 1 UNK 0.2051
26 C10 16.6293 12.4621 1.0081 C.3 1 UNK 0.0726
27 H11 16.0404 13.0114 1.7126 H 1 UNK 0.0934
28 H12 17.2563 11.7723 1.5334 H 1 UNK 0.0934
29 C11 17.4804 13.4100 0.2144 C.2 1 UNK 0.3997
30 O3 18.3388 12.9206 -0.5686 O.co2 1 UNK -0.2403
31 O4 17.2933 14.6464 0.3730 O.co2 1 UNK -0.2403
32 C12 14.4070 12.3398 0.1005 C.3 1 UNK 0.0107
33 H13 13.7066 11.6819 -0.3702 H 1 UNK 0.0868
34 H14 14.1019 12.5188 1.1103 H 1 UNK 0.0868
35 C13 14.4567 13.6744 -0.6661 C.3 1 UNK 0.0100
36 H15 14.7257 13.4828 -1.6838 H 1 UNK 0.0868
37 H16 15.1819 14.3165 -0.2114 H 1 UNK 0.0868
38 N1 13.1419 14.3273 -0.6327 N.4 1 UNK 0.2507
39 H17 12.5898 14.0113 0.1646 H 1 UNK 0.2044
40 C14 13.3529 15.7794 -0.5353 C.3 1 UNK 0.0719
41 H18 14.2753 15.9682 -0.0269 H 1 UNK 0.0934
42 H19 13.3897 16.1994 -1.5187 H 1 UNK 0.0934
43 C15 12.2269 16.4085 0.2330 C.2 1 UNK 0.3997
44 O5 12.0250 16.0166 1.4131 O.co2 1 UNK -0.2403
45 O6 11.5425 17.2956 -0.3426 O.co2 1 UNK -0.2403
46 C16 12.4316 13.9969 -1.8776 C.3 1 UNK 0.0100
47 H20 12.9187 14.4950 -2.6897 H 1 UNK 0.0868
48 H21 12.4518 12.9367 -2.0208 H 1 UNK 0.0868
49 C17 10.9652 14.4698 -1.8213 C.3 1 UNK 0.0104
50 H22 10.4634 14.1484 -2.7100 H 1 UNK 0.0868
51 H23 10.9419 15.5372 -1.7502 H 1 UNK 0.0868
52 N2 10.2822 13.8917 -0.6536 N.4 1 UNK 0.2550
53 H24 10.8411 14.0654 0.1817 H 1 UNK 0.2047
54 C18 10.1211 12.4395 -0.8278 C.3 1 UNK 0.0722
55 H25 9.4000 12.2603 -1.5978 H 1 UNK 0.0934
56 H26 11.0630 12.0103 -1.0989 H 1 UNK 0.0934
57 C19 9.6387 11.8091 0.4478 C.2 1 UNK 0.3997
58 O7 10.3086 12.0054 1.4976 O.co2 1 UNK -0.2403
59 O8 8.5872 11.1157 0.4005 O.co2 1 UNK -0.2403
60 C20 8.9584 14.5158 -0.5111 C.3 1 UNK 0.0722
61 H27 8.6654 14.9461 -1.4459 H 1 UNK 0.0934
62 H28 8.2444 13.7742 -0.2193 H 1 UNK 0.0934
63 C21 9.0194 15.5895 0.5350 C.2 1 UNK 0.3997
64 O9 9.2792 15.2488 1.7203 O.co2 1 UNK -0.2403
65 O10 8.8048 16.7767 0.1729 O.co2 1 UNK -0.2403
@<TRIPOS>BOND
1 16 1 1
2 1 2 1
3 21 23 ar
4 21 22 ar
5 29 31 ar
6 29 30 ar
7 43 45 ar
8 43 44 ar
9 63 65 ar
10 63 64 ar
11 57 59 ar
12 57 58 ar
13 38 35 1
14 46 38 1
15 38 40 1
16 32 24 1
17 24 19 1
18 24 26 1
19 52 49 1
20 52 60 1
21 54 52 1
22 35 32 1
23 49 46 1
24 19 16 1
25 19 21 1
26 26 29 1
27 40 43 1
28 60 63 1
29 54 57 1
30 2 5 1
31 5 14 ar
32 5 6 ar
33 14 12 ar
34 6 8 ar
35 12 10 ar
36 8 10 ar
37 38 39 1
38 24 25 1
39 52 53 1
40 35 37 1
41 35 36 1
42 32 34 1
43 32 33 1
44 46 48 1
45 46 47 1
46 19 20 1
47 49 51 1
48 49 50 1
49 26 28 1
50 26 27 1
51 40 42 1
52 40 41 1
53 16 18 1
54 16 17 1
55 60 62 1
56 60 61 1
57 54 56 1
58 54 55 1
59 2 4 1
60 2 3 1
61 14 15 1
62 6 7 1
63 12 13 1
64 8 9 1
65 10 11 1
@<TRIPOS>MOLECULE
FDBD00608
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.4383 1.2572 -0.8216 S.2 1 UNK -0.0912
2 O -2.2116 -0.9953 1.3931 O.3 1 UNK -0.2907
3 O1 -3.8479 1.3749 -0.7108 O.2 1 UNK -0.2507
4 N -2.5430 -0.2243 0.2865 N.am 1 UNK -0.1601
5 N1 -4.2188 0.7925 1.4642 N.am 1 UNK -0.3116
6 C -1.6634 -0.5218 -0.8649 C.3 1 UNK 0.0826
7 C1 -0.2329 -0.2890 -0.5683 C.ar 1 UNK 0.0135
8 C2 1.9968 -0.5993 0.0783 C.ar 1 UNK -0.0105
9 C3 0.6962 -1.1824 -0.0903 C.ar 1 UNK -0.0419
10 C4 1.9981 0.7496 -0.2902 C.ar 1 UNK 0.0196
11 C5 -1.9548 -1.9630 -1.3372 C.3 1 UNK -0.0394
12 C6 3.2085 -1.1683 0.5394 C.ar 1 UNK -0.0535
13 C7 3.1658 1.5338 -0.2106 C.ar 1 UNK -0.0474
14 C8 4.3684 -0.3931 0.6200 C.ar 1 UNK -0.0611
15 C9 4.3450 0.9434 0.2480 C.ar 1 UNK -0.0607
16 C10 -3.5445 0.6850 0.2644 C.2 1 UNK 0.3230
17 H -1.4640 -1.5727 1.1727 H 1 UNK 0.2417
18 H1 -4.9662 1.4270 1.5537 H 1 UNK 0.1465
19 H2 -3.9523 0.2346 2.2303 H 1 UNK 0.1465
20 H3 -1.8808 0.1585 -1.6617 H 1 UNK 0.0578
21 H4 0.4811 -2.1686 0.1247 H 1 UNK 0.0632
22 H5 -1.7393 -2.6486 -0.5444 H 1 UNK 0.0252
23 H6 -1.3412 -2.1919 -2.1834 H 1 UNK 0.0252
24 H7 -2.9858 -2.0470 -1.6110 H 1 UNK 0.0252
25 H8 3.2353 -2.1617 0.8177 H 1 UNK 0.0624
26 H9 3.1498 2.5281 -0.4867 H 1 UNK 0.0629
27 H10 5.2467 -0.8168 0.9579 H 1 UNK 0.0618
28 H11 5.2075 1.5065 0.3109 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 7 ar
2 1 10 ar
3 2 4 1
4 3 16 2
5 4 6 1
6 4 16 am
7 5 16 am
8 6 7 1
9 6 11 1
10 7 9 ar
11 8 9 ar
12 8 10 ar
13 8 12 ar
14 10 13 ar
15 12 14 ar
16 13 15 ar
17 14 15 ar
18 2 17 1
19 5 18 1
20 5 19 1
21 6 20 1
22 9 21 1
23 11 22 1
24 11 23 1
25 11 24 1
26 12 25 1
27 13 26 1
28 14 27 1
29 15 28 1
@<TRIPOS>MOLECULE
FDBD00609
34 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.9501 -1.3296 -0.4483 S.O 1 UNK 0.0429
2 O -0.6587 -2.7047 0.0393 O.2 1 UNK -0.2558
3 O1 -4.0124 -1.4111 -1.2303 O.2 1 UNK -0.2750
4 N -4.3180 -2.0980 0.9414 N.am 1 UNK -0.3286
5 C 0.2271 -0.2123 0.4418 C.3 1 UNK 0.0851
6 C1 -0.0707 1.2358 0.2451 C.ar 1 UNK -0.0277
7 C2 1.6802 -0.5968 0.1666 C.ar 1 UNK -0.0277
8 C3 -2.4087 -0.7168 0.4216 C.3 1 UNK 0.1004
9 C4 0.0765 2.1287 1.3065 C.ar 1 UNK -0.0571
10 C5 2.4159 -1.1686 1.1803 C.ar 1 UNK -0.0571
11 C6 -0.4967 1.6972 -1.0005 C.ar 1 UNK -0.0571
12 C7 2.2013 -0.3573 -1.0852 C.ar 1 UNK -0.0571
13 C8 -0.2023 3.4830 1.1225 C.ar 1 UNK -0.0615
14 C9 3.7423 -1.5194 0.9291 C.ar 1 UNK -0.0615
15 C10 -0.7755 3.0515 -1.1845 C.ar 1 UNK -0.0615
16 C11 3.5277 -0.7082 -1.3365 C.ar 1 UNK -0.0615
17 C12 -0.6282 3.9444 -0.1231 C.ar 1 UNK -0.0617
18 C13 4.2982 -1.2893 -0.3294 C.ar 1 UNK -0.0617
19 C14 -3.6479 -1.4286 -0.0566 C.2 1 UNK 0.2228
20 H -5.1415 -2.5958 0.7332 H 1 UNK 0.1450
21 H1 -3.9740 -2.0792 1.8637 H 1 UNK 0.1450
22 H2 0.0747 -0.3653 1.4898 H 1 UNK 0.0535
23 H3 -2.5127 0.3323 0.2385 H 1 UNK 0.0496
24 H4 -2.2882 -0.8989 1.4691 H 1 UNK 0.0496
25 H5 0.3917 1.7874 2.2280 H 1 UNK 0.0621
26 H6 1.9943 -1.3343 2.1076 H 1 UNK 0.0621
27 H7 -0.6056 1.0366 -1.7859 H 1 UNK 0.0621
28 H8 1.6220 0.0733 -1.8228 H 1 UNK 0.0621
29 H9 -0.0935 4.1436 1.9079 H 1 UNK 0.0618
30 H10 4.3124 -1.9492 1.6743 H 1 UNK 0.0618
31 H11 -1.0908 3.3928 -2.1060 H 1 UNK 0.0618
32 H12 3.9390 -0.5379 -2.2676 H 1 UNK 0.0618
33 H13 -0.8343 4.9464 -0.2593 H 1 UNK 0.0618
34 H14 5.2795 -1.5490 -0.5154 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 2 2
2 1 5 1
3 1 8 1
4 3 19 2
5 4 19 am
6 5 6 1
7 5 7 1
8 6 9 ar
9 6 11 ar
10 7 10 ar
11 7 12 ar
12 8 19 1
13 9 13 ar
14 10 14 ar
15 11 15 ar
16 12 16 ar
17 13 17 ar
18 14 18 ar
19 15 17 ar
20 16 18 ar
21 4 20 1
22 4 21 1
23 5 22 1
24 8 23 1
25 8 24 1
26 9 25 1
27 10 26 1
28 11 27 1
29 12 28 1
30 13 29 1
31 14 30 1
32 15 31 1
33 16 32 1
34 17 33 1
35 18 34 1
@<TRIPOS>MOLECULE
FDBD00610
88 87 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 15.0349 -2.6814 -0.8550 O.3 1 UNK -0.2925
2 O1 2.0202 2.5551 -0.0097 O.3 1 UNK -0.2925
3 O2 16.4635 0.2789 0.4135 O.2 1 UNK -0.2735
4 O3 6.8424 1.8707 -0.8103 O.2 1 UNK -0.2758
5 O4 19.2319 -0.6821 -1.0459 O.2 1 UNK -0.2758
6 O5 28.5101 2.1329 0.1341 O.3 1 UNK -0.2925
7 O6 3.1365 -0.5467 1.2278 O.2 1 UNK -0.2735
8 O7 28.0233 -1.3544 -0.1166 O.2 1 UNK -0.2738
9 N 15.1944 -1.3350 -0.5317 N.am 1 UNK -0.1838
10 N1 8.0122 0.1624 0.1048 N.am 1 UNK -0.3153
11 N2 20.7107 -0.3065 0.6264 N.am 1 UNK -0.3153
12 N3 2.0015 1.3019 0.5941 N.am 1 UNK -0.1838
13 N4 27.9202 0.9059 -0.1857 N.am 1 UNK -0.1841
14 N5 -4.6545 -1.3785 -1.2485 N.4 1 UNK 0.2185
15 C 11.7312 0.1958 -0.6092 C.3 1 UNK -0.0501
16 C1 12.8848 -0.6806 -0.0883 C.3 1 UNK -0.0348
17 C2 10.4261 -0.2019 0.1044 C.3 1 UNK -0.0373
18 C3 24.1593 0.6286 -0.5804 C.3 1 UNK -0.0501
19 C4 14.1621 -0.3811 -0.8945 C.3 1 UNK 0.0417
20 C5 23.0341 0.4159 0.4485 C.3 1 UNK -0.0373
21 C6 9.2673 0.6620 -0.4258 C.3 1 UNK 0.0116
22 C7 25.5050 0.7585 0.1558 C.3 1 UNK -0.0348
23 C8 -0.1352 0.3117 -0.0560 C.3 1 UNK -0.0346
24 C9 -1.4872 -0.1786 0.4932 C.3 1 UNK -0.0468
25 C10 21.6940 0.2424 -0.2889 C.3 1 UNK 0.0116
26 C11 0.7532 0.7737 1.1135 C.3 1 UNK 0.0417
27 C12 -2.4012 -0.5804 -0.6788 C.3 1 UNK -0.0126
28 C13 26.6427 0.8804 -0.8747 C.3 1 UNK 0.0417
29 C14 17.3279 -1.9238 0.4778 C.3 1 UNK 0.0344
30 C15 18.5705 -1.2998 1.1467 C.3 1 UNK 0.0323
31 C16 5.6199 0.2603 0.4305 C.3 1 UNK 0.0323
32 C17 4.3894 1.1483 0.1515 C.3 1 UNK 0.0344
33 C18 16.2910 -0.8934 0.1182 C.2 1 UNK 0.2385
34 C19 6.8781 0.8430 -0.1516 C.2 1 UNK 0.2135
35 C20 19.5309 -0.7343 0.1370 C.2 1 UNK 0.2135
36 C21 -3.7582 -1.0566 -0.1287 C.3 1 UNK -0.0354
37 C22 3.1209 0.5571 0.7059 C.2 1 UNK 0.2385
38 C23 28.5080 -0.2641 0.1407 C.2 1 UNK 0.2349
39 C24 29.8265 -0.2034 0.8580 C.3 1 UNK 0.0143
40 H 14.1909 -2.8053 -1.3167 H 1 UNK 0.2417
41 H1 1.1274 2.9340 0.0041 H 1 UNK 0.2417
42 H2 27.9437 2.8554 -0.1791 H 1 UNK 0.2417
43 H3 7.9899 -0.6612 0.6438 H 1 UNK 0.1487
44 H4 20.9029 -0.3653 1.5902 H 1 UNK 0.1487
45 H5 -5.5536 -1.6940 -0.8845 H 1 UNK 0.1994
46 H6 -4.2387 -2.1178 -1.8151 H 1 UNK 0.1994
47 H7 -4.7931 -0.5471 -1.8229 H 1 UNK 0.1994
48 H8 11.6204 0.0508 -1.6635 H 1 UNK 0.0266
49 H9 11.9470 1.2253 -0.4130 H 1 UNK 0.0266
50 H10 12.6267 -1.7130 -0.1997 H 1 UNK 0.0281
51 H11 13.0572 -0.4654 0.9456 H 1 UNK 0.0281
52 H12 10.5339 -0.0466 1.1576 H 1 UNK 0.0280
53 H13 10.2167 -1.2341 -0.0844 H 1 UNK 0.0280
54 H14 23.9694 1.5219 -1.1380 H 1 UNK 0.0266
55 H15 24.1959 -0.2061 -1.2488 H 1 UNK 0.0266
56 H16 13.9518 -0.4629 -1.9404 H 1 UNK 0.0489
57 H17 14.4987 0.6109 -0.6764 H 1 UNK 0.0489
58 H18 22.9777 1.2653 1.0967 H 1 UNK 0.0280
59 H19 23.2398 -0.4601 1.0275 H 1 UNK 0.0280
60 H20 9.4074 1.6765 -0.1158 H 1 UNK 0.0462
61 H21 9.2472 0.6163 -1.4946 H 1 UNK 0.0462
62 H22 25.6647 -0.1080 0.7630 H 1 UNK 0.0281
63 H23 25.4901 1.6302 0.7762 H 1 UNK 0.0281
64 H24 -0.2974 1.1299 -0.7262 H 1 UNK 0.0281
65 H25 0.3488 -0.4860 -0.5798 H 1 UNK 0.0281
66 H26 -1.9503 0.6063 1.0540 H 1 UNK 0.0268
67 H27 -1.3286 -1.0248 1.1285 H 1 UNK 0.0268
68 H28 21.3575 1.1928 -0.6472 H 1 UNK 0.0462
69 H29 21.8239 -0.4229 -1.1168 H 1 UNK 0.0462
70 H30 0.2461 1.5363 1.6669 H 1 UNK 0.0489
71 H31 0.9576 -0.0573 1.7558 H 1 UNK 0.0489
72 H32 -1.9431 -1.3724 -1.2336 H 1 UNK 0.0317
73 H33 -2.5514 0.2627 -1.3203 H 1 UNK 0.0317
74 H34 26.6129 0.0425 -1.5395 H 1 UNK 0.0489
75 H35 26.5214 1.7845 -1.4340 H 1 UNK 0.0489
76 H36 16.8914 -2.6290 1.1539 H 1 UNK 0.0364
77 H37 17.6473 -2.3950 -0.4282 H 1 UNK 0.0364
78 H38 19.0722 -2.0547 1.7154 H 1 UNK 0.0363
79 H39 18.2403 -0.4978 1.7734 H 1 UNK 0.0363
80 H40 5.4544 -0.7049 -0.0007 H 1 UNK 0.0363
81 H41 5.7461 0.1937 1.4909 H 1 UNK 0.0363
82 H42 4.2813 1.2640 -0.9067 H 1 UNK 0.0364
83 H43 4.5494 2.0902 0.6332 H 1 UNK 0.0364
84 H44 -3.6127 -1.9287 0.4739 H 1 UNK 0.0813
85 H45 -4.1942 -0.2812 0.4659 H 1 UNK 0.0813
86 H46 30.1730 -1.1970 1.0521 H 1 UNK 0.0323
87 H47 29.7052 0.3192 1.7838 H 1 UNK 0.0323
88 H48 30.5405 0.3108 0.2491 H 1 UNK 0.0323
@<TRIPOS>BOND
1 9 1 1
2 12 2 1
3 33 3 2
4 34 4 2
5 35 5 2
6 13 6 1
7 37 7 2
8 38 8 2
9 19 9 1
10 9 33 am
11 10 21 1
12 34 10 am
13 11 25 1
14 35 11 am
15 12 26 1
16 37 12 am
17 28 13 1
18 13 38 am
19 36 14 1
20 15 16 1
21 17 15 1
22 16 19 1
23 21 17 1
24 20 18 1
25 18 22 1
26 25 20 1
27 22 28 1
28 23 24 1
29 26 23 1
30 24 27 1
31 27 36 1
32 29 30 1
33 33 29 1
34 30 35 1
35 32 31 1
36 31 34 1
37 32 37 1
38 38 39 1
39 1 40 1
40 2 41 1
41 6 42 1
42 10 43 1
43 11 44 1
44 14 45 1
45 14 46 1
46 14 47 1
47 15 48 1
48 15 49 1
49 16 50 1
50 16 51 1
51 17 52 1
52 17 53 1
53 18 54 1
54 18 55 1
55 19 56 1
56 19 57 1
57 20 58 1
58 20 59 1
59 21 60 1
60 21 61 1
61 22 62 1
62 22 63 1
63 23 64 1
64 23 65 1
65 24 66 1
66 24 67 1
67 25 68 1
68 25 69 1
69 26 70 1
70 26 71 1
71 27 72 1
72 27 73 1
73 28 74 1
74 28 75 1
75 29 76 1
76 29 77 1
77 30 78 1
78 30 79 1
79 31 80 1
80 31 81 1
81 32 82 1
82 32 83 1
83 36 84 1
84 36 85 1
85 39 86 1
86 39 87 1
87 39 88 1
@<TRIPOS>MOLECULE
FDBD00611
44 47 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 14.9578 -13.6415 0.3553 C.3 1 UNK 0.0121
2 C1 15.5160 -15.4376 -0.9626 C.3 1 UNK 0.0121
3 C2 17.0444 -15.2129 -0.8650 C.3 1 UNK 0.0302
4 C3 16.4178 -13.1961 0.6135 C.3 1 UNK 0.0302
5 C4 14.5533 -14.8552 1.2246 C.3 1 UNK 0.1331
6 C5 14.9400 -16.1009 0.3104 C.3 1 UNK 0.1331
7 O 15.6017 -15.7464 1.4947 O.3 1 UNK -0.3566
8 N 14.8364 -14.1364 -1.0229 N.4 1 UNK 0.2414
9 C6 15.3641 -13.2203 -2.0483 C.3 1 UNK -0.0424
10 C7 17.4394 -14.3246 0.3408 C.3 1 UNK 0.1135
11 O1 18.7405 -13.7496 0.1497 O.3 1 UNK -0.4605
12 O2 19.5364 -15.8522 0.3820 O.2 1 UNK -0.2501
13 C8 19.7201 -14.6614 0.1781 C.2 1 UNK 0.3171
14 C9 21.1966 -13.5239 -1.4825 C.3 1 UNK 0.0612
15 O3 22.4442 -12.8428 -1.6397 O.3 1 UNK -0.3939
16 C10 21.0957 -14.1016 -0.0573 C.3 1 UNK 0.1044
17 C11 22.1878 -15.1433 0.1763 C.ar 1 UNK -0.0315
18 C12 23.0273 -15.0250 1.2868 C.ar 1 UNK -0.0577
19 C13 22.3520 -16.2097 -0.7123 C.ar 1 UNK -0.0577
20 C14 23.3527 -17.1586 -0.4886 C.ar 1 UNK -0.0615
21 C15 24.1908 -17.0407 0.6232 C.ar 1 UNK -0.0617
22 C16 24.0285 -15.9737 1.5106 C.ar 1 UNK -0.0615
23 H 14.3461 -12.7900 0.5689 H 1 UNK 0.0879
24 H1 15.3605 -16.0518 -1.8248 H 1 UNK 0.0879
25 H2 17.3793 -14.7392 -1.7641 H 1 UNK 0.0357
26 H3 17.5047 -16.1691 -0.7280 H 1 UNK 0.0357
27 H4 16.5078 -12.8916 1.6353 H 1 UNK 0.0357
28 H5 16.6355 -12.3919 -0.0579 H 1 UNK 0.0357
29 H6 13.7609 -14.4546 1.8217 H 1 UNK 0.0681
30 H7 14.5593 -17.0272 -0.0665 H 1 UNK 0.0681
31 H8 13.8659 -14.2150 -1.3267 H 1 UNK 0.2038
32 H9 16.4013 -13.0352 -1.8615 H 1 UNK 0.0778
33 H10 14.8250 -12.2967 -2.0129 H 1 UNK 0.0778
34 H11 15.2494 -13.6634 -3.0155 H 1 UNK 0.0778
35 H12 17.4500 -14.9705 1.1938 H 1 UNK 0.0738
36 H13 21.1341 -14.3204 -2.1943 H 1 UNK 0.0568
37 H14 20.3941 -12.8346 -1.6429 H 1 UNK 0.0568
38 H15 23.1733 -13.4659 -1.4947 H 1 UNK 0.2094
39 H16 21.2508 -13.3168 0.6533 H 1 UNK 0.0485
40 H17 22.9079 -14.2367 1.9420 H 1 UNK 0.0621
41 H18 21.7337 -16.2962 -1.5340 H 1 UNK 0.0621
42 H19 23.4729 -17.9464 -1.1443 H 1 UNK 0.0618
43 H20 24.9298 -17.7418 0.7889 H 1 UNK 0.0618
44 H21 24.6481 -15.8863 2.3313 H 1 UNK 0.0618
@<TRIPOS>BOND
1 4 1 1
2 1 5 1
3 1 8 1
4 3 2 1
5 2 8 1
6 10 3 1
7 5 6 1
8 5 7 1
9 2 6 1
10 6 7 1
11 8 9 1
12 10 4 1
13 11 10 1
14 13 11 1
15 13 12 2
16 14 15 1
17 16 13 1
18 16 14 1
19 16 17 1
20 17 19 ar
21 17 18 ar
22 18 22 ar
23 19 20 ar
24 20 21 ar
25 21 22 ar
26 1 23 1
27 2 24 1
28 3 25 1
29 3 26 1
30 4 27 1
31 4 28 1
32 5 29 1
33 6 30 1
34 8 31 1
35 9 32 1
36 9 33 1
37 9 34 1
38 10 35 1
39 14 36 1
40 14 37 1
41 15 38 1
42 16 39 1
43 18 40 1
44 19 41 1
45 20 42 1
46 21 43 1
47 22 44 1
@<TRIPOS>MOLECULE
FDBD00612
40 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -5.8219 1.6299 -0.3909 Cl 1 UNK -0.0835
2 O 0.7631 1.0270 0.0388 O.3 1 UNK -0.3606
3 N 4.4195 1.4385 -0.1780 N.4 1 UNK 0.2325
4 N1 0.0061 -1.5946 -1.1102 N.ar 1 UNK -0.2569
5 C -0.1144 0.0809 0.6342 C.3 1 UNK 0.1256
6 C1 2.1254 0.6881 0.2629 C.3 1 UNK 0.0888
7 C2 3.0049 1.7375 -0.3979 C.3 1 UNK -0.0084
8 C3 -1.5544 0.4725 0.3761 C.ar 1 UNK -0.0130
9 C4 0.2005 -1.3350 0.1915 C.ar 1 UNK 0.0744
10 C5 -2.5230 0.1294 1.3022 C.ar 1 UNK -0.0544
11 C6 -1.8684 1.1637 -0.7807 C.ar 1 UNK -0.0544
12 C7 0.6512 -2.2300 1.1315 C.ar 1 UNK -0.0375
13 C8 4.7124 1.3780 1.2535 C.3 1 UNK -0.0433
14 C9 5.2612 2.4408 -0.8301 C.3 1 UNK -0.0433
15 C10 -3.8495 0.4891 1.0640 C.ar 1 UNK -0.0430
16 C11 -3.1948 1.5236 -1.0190 C.ar 1 UNK -0.0430
17 C12 -4.1855 1.1864 -0.0966 C.ar 1 UNK 0.0410
18 C13 0.9308 -3.5197 0.6933 C.ar 1 UNK -0.0585
19 C14 0.2883 -2.8583 -1.4991 C.ar 1 UNK 0.0280
20 C15 0.7486 -3.8479 -0.6456 C.ar 1 UNK -0.0436
21 H 4.6249 0.5277 -0.5886 H 1 UNK 0.2028
22 H1 0.0367 0.0921 1.6934 H 1 UNK 0.0712
23 H2 2.3316 -0.2727 -0.1605 H 1 UNK 0.0614
24 H3 2.3244 0.6554 1.3137 H 1 UNK 0.0614
25 H4 2.8077 1.7496 -1.4495 H 1 UNK 0.0837
26 H5 2.7839 2.6921 0.0320 H 1 UNK 0.0837
27 H6 -2.2674 -0.3863 2.1588 H 1 UNK 0.0622
28 H7 -1.1304 1.4099 -1.4588 H 1 UNK 0.0622
29 H8 0.7766 -1.9572 2.1189 H 1 UNK 0.0636
30 H9 4.5021 2.3269 1.7010 H 1 UNK 0.0777
31 H10 5.7451 1.1373 1.3964 H 1 UNK 0.0777
32 H11 4.1042 0.6256 1.7105 H 1 UNK 0.0777
33 H12 5.0585 3.4041 -0.4108 H 1 UNK 0.0777
34 H13 5.0496 2.4566 -1.8788 H 1 UNK 0.0777
35 H14 6.2914 2.1951 -0.6778 H 1 UNK 0.0777
36 H15 -4.5823 0.2394 1.7464 H 1 UNK 0.0632
37 H16 -3.4432 2.0393 -1.8777 H 1 UNK 0.0632
38 H17 1.2722 -4.2305 1.3591 H 1 UNK 0.0619
39 H18 0.1525 -3.1008 -2.4930 H 1 UNK 0.0829
40 H19 0.9499 -4.7987 -0.9927 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 17 1
2 2 5 1
3 2 6 1
4 3 7 1
5 3 13 1
6 3 14 1
7 4 9 ar
8 4 19 ar
9 5 8 1
10 5 9 1
11 6 7 1
12 8 10 ar
13 8 11 ar
14 9 12 ar
15 10 15 ar
16 11 16 ar
17 12 18 ar
18 15 17 ar
19 16 17 ar
20 18 20 ar
21 19 20 ar
22 3 21 1
23 5 22 1
24 6 23 1
25 6 24 1
26 7 25 1
27 7 26 1
28 10 27 1
29 11 28 1
30 12 29 1
31 13 30 1
32 13 31 1
33 13 32 1
34 14 33 1
35 14 34 1
36 14 35 1
37 15 36 1
38 16 37 1
39 18 38 1
40 19 39 1
41 20 40 1
@<TRIPOS>MOLECULE
FDBD00613
50 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.4010 1.1785 -0.6286 O.3 1 UNK -0.3674
2 O1 -4.1917 -2.1084 1.1506 O.co2 1 UNK -0.5497
3 O2 -4.7322 0.0319 0.5957 O.co2 1 UNK -0.5497
4 N 0.6384 -0.8171 0.0896 N.4 1 UNK 0.2340
5 C -1.7856 -0.0799 -0.2428 C.3 1 UNK 0.1167
6 C1 -0.3129 0.1487 -0.0874 C.3 1 UNK 0.0110
7 C2 0.3135 1.3762 -0.0655 C.3 1 UNK 0.0147
8 C3 -0.4678 2.6270 -0.2318 C.3 1 UNK -0.0210
9 C4 -2.0809 -1.0562 -1.3848 C.3 1 UNK -0.0209
10 C5 -2.4194 -0.5850 1.0565 C.3 1 UNK 0.0213
11 C6 1.7040 1.1531 0.1167 C.3 1 UNK 0.0104
12 C7 -1.9436 2.3420 0.0819 C.3 1 UNK 0.0491
13 C8 1.8811 -0.2316 0.2116 C.3 1 UNK -0.0161
14 C9 3.1375 -0.8192 0.3977 C.3 1 UNK 0.0021
15 C10 -1.5288 -0.5458 -2.6999 C.3 1 UNK -0.0625
16 C11 2.8348 1.9886 0.2112 C.3 1 UNK -0.0446
17 C12 -3.8974 -0.8067 0.9002 C.2 1 UNK 0.0447
18 C13 3.3319 -2.2953 0.5012 C.3 1 UNK -0.0480
19 C14 4.2435 0.0303 0.4884 C.3 1 UNK -0.0451
20 C15 4.0968 1.4128 0.3968 C.3 1 UNK -0.0522
21 C16 3.5800 -2.9440 -0.8577 C.3 1 UNK -0.0648
22 H 0.6373 -1.4449 -0.7143 H 1 UNK 0.2020
23 H1 0.4296 -1.3442 0.9375 H 1 UNK 0.2020
24 H2 -1.3343 -0.0441 -0.3414 H 1 UNK 0.0882
25 H3 0.3225 2.4462 -0.0674 H 1 UNK 0.0362
26 H4 -0.3763 2.9755 -1.2393 H 1 UNK 0.0292
27 H5 -0.0954 3.3764 0.4350 H 1 UNK 0.0292
28 H6 -3.1402 -1.1776 -1.4748 H 1 UNK 0.0292
29 H7 -1.6112 -1.9911 -1.1607 H 1 UNK 0.0292
30 H8 -2.2563 0.1393 1.8271 H 1 UNK 0.0355
31 H9 -1.9652 -1.5202 1.3094 H 1 UNK 0.0355
32 H10 1.9232 2.2000 0.0880 H 1 UNK 0.0360
33 H11 -2.0532 2.1766 1.1333 H 1 UNK 0.0560
34 H12 -2.5284 3.1836 -0.2256 H 1 UNK 0.0560
35 H13 2.5893 -1.0235 0.3387 H 1 UNK 0.0856
36 H14 2.5759 -1.7295 0.3679 H 1 UNK 0.0355
37 H15 -1.9882 0.3902 -2.9403 H 1 UNK 0.0231
38 H16 -1.7376 -1.2548 -3.4736 H 1 UNK 0.0231
39 H17 -0.4706 -0.4123 -2.6147 H 1 UNK 0.0231
40 H18 2.6678 2.6481 1.0371 H 1 UNK 0.0270
41 H19 2.9005 2.4376 -0.7578 H 1 UNK 0.0270
42 H20 2.4544 -2.7283 0.9340 H 1 UNK 0.0267
43 H21 4.1948 -2.4698 1.1094 H 1 UNK 0.0267
44 H22 4.9127 -0.2570 -0.2955 H 1 UNK 0.0270
45 H23 4.5617 -0.1056 1.5009 H 1 UNK 0.0270
46 H24 4.4885 1.8221 1.3045 H 1 UNK 0.0266
47 H25 4.6007 1.6450 -0.5181 H 1 UNK 0.0266
48 H26 2.7309 -2.7852 -1.4891 H 1 UNK 0.0230
49 H27 3.7366 -3.9945 -0.7282 H 1 UNK 0.0230
50 H28 4.4465 -2.5071 -1.3086 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 5 1
2 1 12 1
3 2 17 ar
4 3 17 ar
5 4 6 1
6 4 13 1
7 5 6 1
8 5 9 1
9 5 10 1
10 6 7 1
11 7 8 1
12 7 11 1
13 8 12 1
14 9 15 1
15 10 17 1
16 11 13 1
17 11 16 1
18 13 14 1
19 14 18 1
20 14 19 1
21 16 20 1
22 18 21 1
23 19 20 1
24 4 22 1
25 4 23 1
26 6 24 1
27 7 25 1
28 8 26 1
29 8 27 1
30 9 28 1
31 9 29 1
32 10 30 1
33 10 31 1
34 11 32 1
35 12 33 1
36 12 34 1
37 13 35 1
38 14 36 1
39 15 37 1
40 15 38 1
41 15 39 1
42 16 40 1
43 16 41 1
44 18 42 1
45 18 43 1
46 19 44 1
47 19 45 1
48 20 46 1
49 20 47 1
50 21 48 1
51 21 49 1
52 21 50 1
@<TRIPOS>MOLECULE
FDBD00614
37 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.7432 1.2197 -1.5006 O.2 1 UNK -0.2693
2 N -3.0836 0.5844 0.0671 N.4 1 UNK 0.2355
3 N1 0.2729 0.5688 0.5128 N.am 1 UNK -0.2807
4 C -1.9849 1.4148 0.5546 C.3 1 UNK 0.0524
5 C1 -2.7637 -0.8284 0.2037 C.3 1 UNK -0.0332
6 C2 -3.9165 -1.6853 -0.3131 C.3 1 UNK -0.0154
7 C3 -0.7594 1.0588 -0.2835 C.2 1 UNK 0.2651
8 C4 -2.3569 2.8864 0.4163 C.3 1 UNK -0.0130
9 C5 1.5550 0.1382 0.0961 C.ar 1 UNK 0.0365
10 C6 2.4719 -0.3248 1.0264 C.ar 1 UNK -0.0292
11 C7 -3.6156 -3.1684 -0.1615 C.3 1 UNK -0.0605
12 C8 1.8644 0.1924 -1.2541 C.ar 1 UNK -0.0402
13 C9 3.7304 -0.7448 0.5957 C.ar 1 UNK -0.0571
14 C10 2.1507 -0.3882 2.4845 C.3 1 UNK -0.0380
15 C11 3.1228 -0.2276 -1.6847 C.ar 1 UNK -0.0600
16 C12 4.0558 -0.6961 -0.7598 C.ar 1 UNK -0.0614
17 H -3.2514 0.7956 -0.9166 H 1 UNK 0.2021
18 H1 -3.9162 0.7860 0.6207 H 1 UNK 0.2021
19 H2 0.0892 0.5158 1.4786 H 1 UNK 0.1550
20 H3 -1.7791 1.2404 1.5900 H 1 UNK 0.0946
21 H4 -2.5919 -1.0532 1.2356 H 1 UNK 0.0814
22 H5 -1.8861 -1.0434 -0.3695 H 1 UNK 0.0814
23 H6 -4.0764 -1.4664 -1.3482 H 1 UNK 0.0314
24 H7 -4.7897 -1.4579 0.2619 H 1 UNK 0.0314
25 H8 -2.5716 3.1052 -0.6089 H 1 UNK 0.0289
26 H9 -1.5401 3.4934 0.7471 H 1 UNK 0.0289
27 H10 -3.2201 3.0937 1.0136 H 1 UNK 0.0289
28 H11 -2.7438 -3.4154 -0.7306 H 1 UNK 0.0232
29 H12 -4.4476 -3.7393 -0.5175 H 1 UNK 0.0232
30 H13 -3.4437 -3.3938 0.8703 H 1 UNK 0.0232
31 H14 1.1703 0.5401 -1.9341 H 1 UNK 0.0636
32 H15 4.4208 -1.0916 1.2799 H 1 UNK 0.0621
33 H16 1.1544 -0.0330 2.6460 H 1 UNK 0.0278
34 H17 2.8399 0.2233 3.0285 H 1 UNK 0.0278
35 H18 2.2278 -1.4003 2.8230 H 1 UNK 0.0278
36 H19 3.3636 -0.1917 -2.6876 H 1 UNK 0.0618
37 H20 4.9870 -1.0067 -1.0784 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 7 2
2 2 4 1
3 2 5 1
4 3 7 am
5 3 9 1
6 4 7 1
7 4 8 1
8 5 6 1
9 6 11 1
10 9 10 ar
11 9 12 ar
12 10 13 ar
13 10 14 1
14 12 15 ar
15 13 16 ar
16 15 16 ar
17 2 17 1
18 2 18 1
19 3 19 1
20 4 20 1
21 5 21 1
22 5 22 1
23 6 23 1
24 6 24 1
25 8 25 1
26 8 26 1
27 8 27 1
28 11 28 1
29 11 29 1
30 11 30 1
31 12 31 1
32 13 32 1
33 14 33 1
34 14 34 1
35 14 35 1
36 15 36 1
37 16 37 1
@<TRIPOS>MOLECULE
FDBD00615
34 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -0.4582 -1.0870 0.2132 N.pl3 1 UNK -0.1823
2 N1 0.6405 -3.0967 0.1273 N.2 1 UNK -0.1133
3 N2 -0.9381 -2.6207 -1.5634 N.pl3 1 UNK -0.2513
4 C 0.6664 -0.8801 1.1184 C.3 1 UNK 0.1360
5 C1 1.6458 0.0562 0.4401 C.ar 1 UNK -0.0057
6 C2 1.0958 -2.3463 1.3301 C.3 1 UNK 0.1405
7 C3 -1.4929 -0.1426 0.0912 C.ar 1 UNK 0.0985
8 C4 1.2540 1.4026 0.2880 C.ar 1 UNK -0.0366
9 C5 -0.0493 1.8866 0.8776 C.3 1 UNK 0.0010
10 C6 -1.3249 1.2438 0.3550 C.ar 1 UNK -0.0065
11 C7 -0.2764 -2.3118 -0.4085 C.cat 1 UNK 0.3700
12 C8 2.8720 -0.3559 -0.1018 C.ar 1 UNK -0.0551
13 C9 2.0967 2.3040 -0.3811 C.ar 1 UNK -0.0579
14 C10 -2.7867 -0.5715 -0.2879 C.ar 1 UNK -0.0247
15 C11 -2.4269 2.1185 0.2066 C.ar 1 UNK -0.0552
16 C12 3.7018 0.5506 -0.7647 C.ar 1 UNK -0.0614
17 C13 3.3152 1.8788 -0.9042 C.ar 1 UNK -0.0615
18 C14 -3.8583 0.3108 -0.4386 C.ar 1 UNK -0.0587
19 C15 -3.6764 1.6607 -0.1972 C.ar 1 UNK -0.0613
20 H -1.6142 -2.0024 -1.9238 H 1 UNK 0.2412
21 H1 -0.7388 -3.4615 -2.0351 H 1 UNK 0.2412
22 H2 0.5108 -0.3994 2.0616 H 1 UNK 0.0760
23 H3 2.1597 -2.4101 1.4251 H 1 UNK 0.0730
24 H4 0.6678 -2.7502 2.2237 H 1 UNK 0.0730
25 H5 -0.1175 2.9379 0.6903 H 1 UNK 0.0363
26 H6 -0.0045 1.6144 1.9114 H 1 UNK 0.0363
27 H7 3.1646 -1.3412 -0.0095 H 1 UNK 0.0621
28 H8 1.8109 3.2900 -0.4862 H 1 UNK 0.0620
29 H9 -2.9447 -1.5767 -0.4599 H 1 UNK 0.0650
30 H10 -2.3001 3.1236 0.4034 H 1 UNK 0.0621
31 H11 4.6044 0.2339 -1.1521 H 1 UNK 0.0618
32 H12 3.9296 2.5478 -1.3941 H 1 UNK 0.0618
33 H13 -4.7832 -0.0430 -0.7292 H 1 UNK 0.0619
34 H14 -4.4602 2.3215 -0.3156 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 4 1
2 1 7 1
3 1 11 1
4 2 6 1
5 2 11 2
6 3 11 1
7 4 5 1
8 4 6 1
9 5 8 ar
10 5 12 ar
11 7 10 ar
12 7 14 ar
13 8 9 1
14 8 13 ar
15 9 10 1
16 10 15 ar
17 12 16 ar
18 13 17 ar
19 14 18 ar
20 15 19 ar
21 16 17 ar
22 18 19 ar
23 3 20 1
24 3 21 1
25 4 22 1
26 6 23 1
27 6 24 1
28 9 25 1
29 9 26 1
30 12 27 1
31 13 28 1
32 14 29 1
33 15 30 1
34 16 31 1
35 17 32 1
36 18 33 1
37 19 34 1
@<TRIPOS>MOLECULE
FDBD00616
22 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 3.5190 0.8666 0.2031 N.4 1 UNK 0.2212
2 C 1.2915 -0.1167 -0.5946 C.3 1 UNK 0.0321
3 C1 2.2800 0.1429 0.4993 C.3 1 UNK -0.0165
4 C2 2.0847 -1.2503 -0.0227 C.3 1 UNK 0.0027
5 C3 -0.1655 -0.0253 -0.2948 C.ar 1 UNK -0.0388
6 C4 -0.7900 1.2207 -0.2401 C.ar 1 UNK -0.0581
7 C5 -0.9046 -1.1864 -0.0690 C.ar 1 UNK -0.0581
8 C6 -2.1537 1.3056 0.0407 C.ar 1 UNK -0.0615
9 C7 -2.2684 -1.1016 0.2116 C.ar 1 UNK -0.0615
10 C8 -2.8929 0.1445 0.2665 C.ar 1 UNK -0.0617
11 H 3.4834 1.7914 0.6320 H 1 UNK 0.1997
12 H1 3.6227 0.9640 -0.8069 H 1 UNK 0.1997
13 H2 4.3134 0.3483 0.5780 H 1 UNK 0.1997
14 H3 1.1325 0.2743 -1.5778 H 1 UNK 0.0406
15 H4 2.2384 0.6014 1.4652 H 1 UNK 0.0856
16 H5 2.8512 -1.7154 -0.6067 H 1 UNK 0.0328
17 H6 1.8452 -2.1964 0.4159 H 1 UNK 0.0328
18 H7 -0.2431 2.0798 -0.4074 H 1 UNK 0.0620
19 H8 -0.4425 -2.1083 -0.1095 H 1 UNK 0.0620
20 H9 -2.6157 2.2275 0.0814 H 1 UNK 0.0618
21 H10 -2.8153 -1.9607 0.3786 H 1 UNK 0.0618
22 H11 -3.9018 0.2073 0.4742 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 1
2 2 3 1
3 2 4 1
4 2 5 1
5 3 4 1
6 5 6 ar
7 5 7 ar
8 6 8 ar
9 7 9 ar
10 8 10 ar
11 9 10 ar
12 1 11 1
13 1 12 1
14 1 13 1
15 2 14 1
16 3 15 1
17 4 16 1
18 4 17 1
19 6 18 1
20 7 19 1
21 8 20 1
22 9 21 1
23 10 22 1
@<TRIPOS>MOLECULE
FDBD00617
12 11 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 0.6123 2.2006 -0.2347 Cl 1 UNK -0.0813
2 F 2.5543 -0.0301 -0.7397 F 1 UNK -0.1667
3 F1 1.2635 -1.6627 -0.1010 F 1 UNK -0.1667
4 F2 1.8332 -0.1099 1.3213 F 1 UNK -0.1667
5 F3 -3.0010 -0.1659 0.8122 F 1 UNK -0.1783
6 F4 -2.1455 -0.6718 -1.1259 F 1 UNK -0.1783
7 O -0.7999 0.1055 0.5067 O.3 1 UNK -0.2938
8 C 0.2675 0.4569 -0.3716 C.3 1 UNK 0.2315
9 C1 1.4906 -0.3365 0.0352 C.3 1 UNK 0.4297
10 C2 -2.0750 0.2138 -0.1025 C.3 1 UNK 0.3482
11 H 0.0008 0.2382 -1.3845 H 1 UNK 0.0861
12 H1 -2.2380 1.2132 -0.4482 H 1 UNK 0.1361
@<TRIPOS>BOND
1 1 8 1
2 2 9 1
3 3 9 1
4 4 9 1
5 5 10 1
6 6 10 1
7 7 8 1
8 7 10 1
9 8 9 1
10 8 11 1
11 10 12 1
@<TRIPOS>MOLECULE
FDBD00618
27 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.7868 1.2933 1.7334 O.2 1 UNK -0.2727
2 O1 2.6856 -1.6983 -1.2102 O.2 1 UNK -0.2522
3 N 2.0686 0.0195 0.2531 N.am 1 UNK -0.2245
4 N1 0.6328 -1.6500 -0.1014 N.am 1 UNK -0.2836
5 C -0.0582 -0.8016 0.8395 C.3 1 UNK 0.1267
6 C1 0.9611 0.3138 1.0198 C.2 1 UNK 0.2479
7 C2 -1.3476 -0.3041 0.2962 C.ar 1 UNK -0.0183
8 C3 1.8973 -1.1635 -0.4412 C.2 1 UNK 0.3094
9 C4 3.2587 0.8416 0.1625 C.3 1 UNK 0.0211
10 C5 -2.5448 -0.9481 0.6233 C.ar 1 UNK -0.0563
11 C6 -1.3731 0.8114 -0.5464 C.ar 1 UNK -0.0563
12 C7 3.1487 1.8555 -0.9575 C.3 1 UNK -0.0488
13 C8 -3.7559 -0.4809 0.1127 C.ar 1 UNK -0.0614
14 C9 -2.5842 1.2787 -1.0567 C.ar 1 UNK -0.0614
15 C10 -3.7756 0.6327 -0.7272 C.ar 1 UNK -0.0617
16 H 0.2535 -2.4826 -0.4649 H 1 UNK 0.1513
17 H1 -0.3419 -1.2875 1.7496 H 1 UNK 0.0646
18 H2 4.1037 0.2112 -0.0208 H 1 UNK 0.0467
19 H3 3.3720 1.3714 1.0852 H 1 UNK 0.0467
20 H4 -2.5324 -1.7720 1.2447 H 1 UNK 0.0621
21 H5 -0.4927 1.2907 -0.7916 H 1 UNK 0.0621
22 H6 3.0346 1.3449 -1.8909 H 1 UNK 0.0245
23 H7 4.0349 2.4545 -0.9847 H 1 UNK 0.0245
24 H8 2.2989 2.4833 -0.7881 H 1 UNK 0.0245
25 H9 -4.6374 -0.9591 0.3563 H 1 UNK 0.0618
26 H10 -2.5987 2.1025 -1.6781 H 1 UNK 0.0618
27 H11 -4.6716 0.9785 -1.1047 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 2
2 2 8 2
3 3 6 am
4 3 8 am
5 3 9 1
6 4 5 1
7 4 8 am
8 5 6 1
9 5 7 1
10 7 10 ar
11 7 11 ar
12 9 12 1
13 10 13 ar
14 11 14 ar
15 13 15 ar
16 14 15 ar
17 4 16 1
18 5 17 1
19 9 18 1
20 9 19 1
21 10 20 1
22 11 21 1
23 12 22 1
24 12 23 1
25 12 24 1
26 13 25 1
27 14 26 1
28 15 27 1
@<TRIPOS>MOLECULE
FDBD00619
49 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 7.9771 1.3605 1.2056 O.co2 1 UNK -0.5452
2 O1 8.0179 -0.1979 -0.4553 O.co2 1 UNK -0.5452
3 C -4.8985 -0.8278 0.4509 C.3 1 UNK -0.0099
4 C1 -6.2893 -0.1446 0.3417 C.3 1 UNK -0.0436
5 C2 -6.2320 1.3333 0.6841 C.3 1 UNK -0.0486
6 C3 -3.7886 0.0349 -0.1949 C.2 1 UNK -0.0427
7 C4 -5.2937 2.0538 -0.2721 C.3 1 UNK -0.0314
8 C5 -3.9891 1.3313 -0.5415 C.2 1 UNK -0.0689
9 C6 -5.0440 -2.2043 -0.2428 C.3 1 UNK -0.0558
10 C7 -4.5692 -1.0620 1.9431 C.3 1 UNK -0.0558
11 C8 -2.5083 -0.6272 -0.3835 C.2 1 UNK -0.0579
12 C9 -2.9826 2.2290 -1.2236 C.3 1 UNK -0.0432
13 C10 -1.3295 -0.0282 -0.1481 C.2 1 UNK -0.0586
14 C11 -0.0053 -0.6280 -0.3145 C.2 1 UNK -0.0504
15 C12 0.0542 -2.0591 -0.7977 C.3 1 UNK -0.0397
16 C13 1.1560 0.0154 -0.0646 C.2 1 UNK -0.0588
17 C14 2.5129 -0.4842 -0.1962 C.2 1 UNK -0.0613
18 C15 3.5908 0.2676 0.0880 C.2 1 UNK -0.0588
19 C16 4.9981 -0.1366 -0.0147 C.2 1 UNK -0.0488
20 C17 5.2796 -1.5474 -0.4638 C.3 1 UNK -0.0397
21 C18 5.9399 0.7689 0.3186 C.2 1 UNK -0.0364
22 C19 7.4036 0.5527 0.2815 C.2 1 UNK 0.0648
23 H -6.9645 -0.6284 1.0161 H 1 UNK 0.0274
24 H1 -6.6199 -0.2338 -0.6720 H 1 UNK 0.0274
25 H2 -5.8756 1.4512 1.6861 H 1 UNK 0.0269
26 H3 -7.2126 1.7522 0.5956 H 1 UNK 0.0269
27 H4 -5.0643 3.0123 0.1446 H 1 UNK 0.0310
28 H5 -5.8053 2.1148 -1.2099 H 1 UNK 0.0310
29 H6 -5.2724 -2.0596 -1.2781 H 1 UNK 0.0238
30 H7 -5.8333 -2.7567 0.2227 H 1 UNK 0.0238
31 H8 -4.1268 -2.7479 -0.1525 H 1 UNK 0.0238
32 H9 -4.4653 -0.1189 2.4377 H 1 UNK 0.0238
33 H10 -3.6539 -1.6102 2.0246 H 1 UNK 0.0238
34 H11 -5.3605 -1.6190 2.3998 H 1 UNK 0.0238
35 H12 -2.5050 -1.6048 -0.7143 H 1 UNK 0.0621
36 H13 -2.0780 1.6842 -1.3961 H 1 UNK 0.0275
37 H14 -2.7769 3.0733 -0.5993 H 1 UNK 0.0275
38 H15 -3.3803 2.5651 -2.1584 H 1 UNK 0.0275
39 H16 -1.3607 0.9491 0.1819 H 1 UNK 0.0620
40 H17 -0.9394 -2.4260 -0.9493 H 1 UNK 0.0278
41 H18 0.5493 -2.6624 -0.0657 H 1 UNK 0.0278
42 H19 0.5948 -2.1019 -1.7201 H 1 UNK 0.0278
43 H20 1.0670 0.9900 0.2628 H 1 UNK 0.0620
44 H21 2.6555 -1.4535 -0.5203 H 1 UNK 0.0618
45 H22 3.4096 1.2303 0.4126 H 1 UNK 0.0620
46 H23 4.3559 -2.0488 -0.6645 H 1 UNK 0.0278
47 H24 5.8081 -2.0684 0.3071 H 1 UNK 0.0278
48 H25 5.8747 -1.5267 -1.3528 H 1 UNK 0.0278
49 H26 5.6103 1.6968 0.6276 H 1 UNK 0.0638
@<TRIPOS>BOND
1 1 22 ar
2 2 22 ar
3 3 4 1
4 3 6 1
5 3 9 1
6 3 10 1
7 4 5 1
8 5 7 1
9 6 8 2
10 6 11 1
11 7 8 1
12 8 12 1
13 11 13 2
14 13 14 1
15 14 15 1
16 14 16 2
17 16 17 1
18 17 18 2
19 18 19 1
20 19 20 1
21 19 21 2
22 21 22 1
23 4 23 1
24 4 24 1
25 5 25 1
26 5 26 1
27 7 27 1
28 7 28 1
29 9 29 1
30 9 30 1
31 9 31 1
32 10 32 1
33 10 33 1
34 10 34 1
35 11 35 1
36 12 36 1
37 12 37 1
38 12 38 1
39 13 39 1
40 15 40 1
41 15 41 1
42 15 42 1
43 16 43 1
44 17 44 1
45 18 45 1
46 20 46 1
47 20 47 1
48 20 48 1
49 21 49 1
@<TRIPOS>MOLECULE
FDBD00620
27 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 0.3768 2.6447 0.5315 Cl 1 UNK -0.0816
2 Cl1 -2.5655 2.1352 -1.7096 Cl 1 UNK -0.0816
3 Cl2 4.4341 -1.9924 -0.5213 Cl 1 UNK -0.0797
4 Cl3 -2.1941 -2.9292 1.9357 Cl 1 UNK -0.0797
5 Cl4 3.1632 2.4887 2.1192 Cl 1 UNK -0.0820
6 Cl5 -5.0678 1.1817 0.0620 Cl 1 UNK -0.0820
7 O 1.7876 -1.6200 -1.8612 O.3 1 UNK -0.5050
8 O1 -0.0191 -1.8362 0.2001 O.3 1 UNK -0.5050
9 C -0.0893 0.4134 -1.4592 C.3 1 UNK 0.0075
10 C1 1.1993 0.3778 -0.6964 C.ar 1 UNK 0.0196
11 C2 -1.2924 -0.0012 -0.6409 C.ar 1 UNK 0.0196
12 C3 2.0967 -0.6619 -0.9393 C.ar 1 UNK 0.1400
13 C4 -1.1860 -1.1291 0.1604 C.ar 1 UNK 0.1400
14 C5 1.5084 1.3607 0.2437 C.ar 1 UNK 0.0663
15 C6 -2.4694 0.7307 -0.6945 C.ar 1 UNK 0.0663
16 C7 3.3037 -0.7186 -0.2422 C.ar 1 UNK 0.0840
17 C8 -2.2807 -1.5332 0.9246 C.ar 1 UNK 0.0840
18 C9 2.7153 1.3039 0.9408 C.ar 1 UNK 0.0611
19 C10 -3.5641 0.3265 0.0696 C.ar 1 UNK 0.0611
20 C11 3.6130 0.2642 0.6978 C.ar 1 UNK -0.0200
21 C12 -3.4697 -0.8055 0.8793 C.ar 1 UNK -0.0200
22 H 0.9756 -1.5775 -2.3268 H 1 UNK 0.2922
23 H1 0.7134 -1.5607 -0.3151 H 1 UNK 0.2922
24 H2 -0.0052 -0.2488 -2.2955 H 1 UNK 0.0365
25 H3 -0.2485 1.4288 -1.7567 H 1 UNK 0.0365
26 H4 4.5059 0.2222 1.2135 H 1 UNK 0.0648
27 H5 -4.2796 -1.1045 1.4448 H 1 UNK 0.0648
@<TRIPOS>BOND
1 1 14 1
2 2 15 1
3 3 16 1
4 4 17 1
5 5 18 1
6 6 19 1
7 7 12 1
8 8 13 1
9 9 10 1
10 9 11 1
11 10 12 ar
12 10 14 ar
13 11 13 ar
14 11 15 ar
15 12 16 ar
16 13 17 ar
17 14 18 ar
18 15 19 ar
19 16 20 ar
20 17 21 ar
21 18 20 ar
22 19 21 ar
23 7 22 1
24 8 23 1
25 9 24 1
26 9 25 1
27 20 26 1
28 21 27 1
@<TRIPOS>MOLECULE
FDBD00621
45 49 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 5.9836 0.8222 0.1157 O.3 1 UNK -0.4574
2 O1 -0.4916 3.9113 -0.3458 O.2 1 UNK -0.2915
3 O2 4.9311 -1.1179 -0.3004 O.2 1 UNK -0.2449
4 N 2.6620 3.2129 1.1588 N.4 1 UNK 0.2451
5 N1 9.4012 -1.7415 0.3053 N.4 1 UNK -0.3598
6 C 2.4543 1.7487 1.1605 C.3 1 UNK -0.0161
7 C1 3.4405 3.6252 -0.0315 C.3 1 UNK -0.0161
8 C2 1.3591 2.5393 -0.9732 C.3 1 UNK 0.0329
9 C3 1.6900 1.3026 -0.1103 C.3 1 UNK 0.0004
10 C4 2.6942 3.2286 -1.3293 C.3 1 UNK 0.0004
11 C5 3.8127 1.0244 1.2389 C.3 1 UNK 0.0277
12 C6 4.8306 2.9566 -0.0042 C.3 1 UNK 0.0277
13 C7 4.6826 1.4230 0.0281 C.3 1 UNK 0.1136
14 C8 1.3464 3.8846 1.1808 C.3 1 UNK 0.0285
15 C9 0.6204 3.4897 -0.0751 C.2 1 UNK 0.1809
16 C10 5.9606 -0.5054 -0.0604 C.2 1 UNK 0.3415
17 C11 7.2588 -1.2711 0.0384 C.3 1 UNK 0.0839
18 C12 7.4255 -2.6451 -0.1155 C.3 1 UNK 0.0136
19 C13 8.5166 -0.7210 0.3031 C.3 1 UNK 0.0167
20 C14 8.7776 -2.9076 0.0574 C.3 1 UNK 0.0473
21 C15 6.5060 -3.6583 -0.3887 C.3 1 UNK -0.0518
22 C16 9.2872 -4.2033 -0.0339 C.3 1 UNK -0.0378
23 C17 7.0093 -4.9608 -0.4818 C.3 1 UNK -0.0611
24 C18 8.3739 -5.2280 -0.3076 C.3 1 UNK -0.0598
25 H 3.1930 3.4830 1.9867 H 1 UNK 0.2044
26 H1 10.3678 -1.6455 0.4659 H 1 UNK 0.1654
27 H2 1.8674 1.4907 2.0172 H 1 UNK 0.0853
28 H3 3.5576 4.6886 -0.0134 H 1 UNK 0.0853
29 H4 0.8039 2.2762 -1.8492 H 1 UNK 0.0383
30 H5 0.7821 0.8124 0.1733 H 1 UNK 0.0327
31 H6 2.2992 0.6273 -0.6740 H 1 UNK 0.0327
32 H7 3.3017 2.5551 -1.8970 H 1 UNK 0.0327
33 H8 2.4958 4.1076 -1.9062 H 1 UNK 0.0327
34 H9 3.6532 -0.0336 1.2299 H 1 UNK 0.0356
35 H10 4.3126 1.3036 2.1428 H 1 UNK 0.0356
36 H11 5.3609 3.2790 0.8674 H 1 UNK 0.0356
37 H12 5.3704 3.2369 -0.8845 H 1 UNK 0.0356
38 H13 4.2071 1.0777 -0.8661 H 1 UNK 0.0738
39 H14 1.4779 4.9461 1.2091 H 1 UNK 0.0896
40 H15 0.7886 3.5957 2.0470 H 1 UNK 0.0896
41 H16 8.7288 0.2757 0.4659 H 1 UNK 0.0815
42 H17 5.5019 -3.4567 -0.5161 H 1 UNK 0.0624
43 H18 10.2926 -4.3974 0.0946 H 1 UNK 0.0638
44 H19 6.3629 -5.7398 -0.6827 H 1 UNK 0.0618
45 H20 8.7123 -6.2001 -0.3826 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 13 1
2 16 1 1
3 15 2 2
4 16 3 2
5 6 4 1
6 7 4 1
7 4 14 1
8 19 5 1
9 5 20 1
10 6 9 1
11 11 6 1
12 7 10 1
13 12 7 1
14 9 8 1
15 10 8 1
16 8 15 1
17 13 11 1
18 13 12 1
19 14 15 1
20 17 16 1
21 17 18 1
22 17 19 1
23 18 20 1
24 18 21 1
25 20 22 1
26 21 23 1
27 22 24 1
28 23 24 1
29 4 25 1
30 5 26 1
31 6 27 1
32 7 28 1
33 8 29 1
34 9 30 1
35 9 31 1
36 10 32 1
37 10 33 1
38 11 34 1
39 11 35 1
40 12 36 1
41 12 37 1
42 13 38 1
43 14 39 1
44 14 40 1
45 19 41 1
46 21 42 1
47 22 43 1
48 23 44 1
49 24 45 1
@<TRIPOS>MOLECULE
FDBD00622
38 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 3.1828 0.3367 -2.3503 Cl 1 UNK -0.0830
2 S -4.9660 -0.0390 0.3676 S.2 1 UNK -0.1009
3 O 1.4377 -2.0054 1.2016 O.3 1 UNK -0.4638
4 O1 1.7297 -2.8681 -0.9149 O.2 1 UNK -0.2440
5 N -0.5596 -0.5183 -0.1523 N.4 1 UNK 0.2522
6 C -1.3355 -1.6995 -0.5849 C.3 1 UNK -0.0259
7 C1 -1.1631 0.7407 -0.6443 C.3 1 UNK -0.0040
8 C2 0.8271 -0.6203 -0.6073 C.3 1 UNK 0.1052
9 C3 -2.7334 -1.7163 0.0654 C.3 1 UNK 0.0194
10 C4 -2.6173 0.7905 -0.2831 C.ar 1 UNK 0.0075
11 C5 -3.3340 -0.3502 0.0158 C.ar 1 UNK 0.0030
12 C6 1.6613 0.5352 -0.0976 C.ar 1 UNK 0.0294
13 C7 -3.4470 1.9502 -0.2263 C.ar 1 UNK -0.0462
14 C8 1.3779 -1.9665 -0.1649 C.2 1 UNK 0.3606
15 C9 -4.7467 1.6422 0.1174 C.ar 1 UNK -0.0236
16 C10 2.7346 1.0167 -0.8286 C.ar 1 UNK 0.0500
17 C11 1.3124 1.0911 1.1231 C.ar 1 UNK -0.0513
18 C12 3.4800 2.0831 -0.3260 C.ar 1 UNK -0.0429
19 C13 2.0580 2.1576 1.6256 C.ar 1 UNK -0.0612
20 C14 3.1418 2.6536 0.9012 C.ar 1 UNK -0.0604
21 C15 1.9593 -3.2141 1.7629 C.3 1 UNK 0.0819
22 H -0.5761 -0.4982 0.8674 H 1 UNK 0.2049
23 H1 -0.8081 -2.5864 -0.3019 H 1 UNK 0.0818
24 H2 -1.4562 -1.6554 -1.6472 H 1 UNK 0.0818
25 H3 -1.0608 0.7901 -1.7083 H 1 UNK 0.0868
26 H4 -0.6611 1.5701 -0.1914 H 1 UNK 0.0868
27 H5 0.8662 -0.5608 -1.6749 H 1 UNK 0.1024
28 H6 -2.6465 -2.0287 1.0851 H 1 UNK 0.0370
29 H7 -3.3623 -2.3970 -0.4694 H 1 UNK 0.0370
30 H8 -3.1135 2.9075 -0.4198 H 1 UNK 0.0627
31 H9 -5.4990 2.3421 0.2127 H 1 UNK 0.0693
32 H10 0.5095 0.7199 1.6547 H 1 UNK 0.0623
33 H11 4.2818 2.4501 -0.8621 H 1 UNK 0.0632
34 H12 1.8077 2.5797 2.5335 H 1 UNK 0.0618
35 H13 3.6934 3.4426 1.2731 H 1 UNK 0.0618
36 H14 1.9622 -3.1394 2.8303 H 1 UNK 0.0661
37 H15 2.9589 -3.3674 1.4133 H 1 UNK 0.0661
38 H16 1.3467 -4.0392 1.4648 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 16 1
2 2 11 ar
3 2 15 ar
4 3 14 1
5 3 21 1
6 4 14 2
7 5 6 1
8 5 7 1
9 5 8 1
10 6 9 1
11 7 10 1
12 8 12 1
13 8 14 1
14 9 11 1
15 10 11 ar
16 10 13 ar
17 12 16 ar
18 12 17 ar
19 13 15 ar
20 16 18 ar
21 17 19 ar
22 18 20 ar
23 19 20 ar
24 5 22 1
25 6 23 1
26 6 24 1
27 7 25 1
28 7 26 1
29 8 27 1
30 9 28 1
31 9 29 1
32 13 30 1
33 15 31 1
34 17 32 1
35 18 33 1
36 19 34 1
37 20 35 1
38 21 36 1
39 21 37 1
40 21 38 1
@<TRIPOS>MOLECULE
FDBD00623
55 58 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -2.5368 -0.6895 -0.2446 C.ar 1 UNK -0.0061
2 C1 -2.5527 0.6908 -0.4732 C.ar 1 UNK 0.0098
3 C2 2.0436 -0.7173 1.4051 C.3 1 UNK 0.0499
4 C3 2.0928 0.8175 1.5279 C.3 1 UNK 0.1491
5 C4 0.6680 -1.1896 1.9147 C.3 1 UNK -0.0314
6 C5 0.9822 1.4512 0.7337 C.2 1 UNK 0.1939
7 C6 -0.5349 -0.4473 1.2836 C.3 1 UNK 0.0199
8 C7 -0.2221 0.8740 0.6199 C.2 1 UNK -0.0078
9 C8 -1.3125 1.4983 -0.1595 C.2 1 UNK -0.1226
10 C9 -1.2610 -1.3643 0.2687 C.3 1 UNK 0.0956
11 C10 2.2816 -1.1501 -0.0632 C.3 1 UNK 0.0554
12 C11 3.4196 1.2812 0.9933 C.2 1 UNK -0.0829
13 O 1.9479 1.1992 2.9006 O.3 1 UNK -0.3765
14 C12 3.4044 -0.4101 -0.7509 C.2 1 UNK 0.2382
15 N 2.5163 -2.6034 -0.2021 N.4 1 UNK 0.2394
16 O1 1.2163 2.5657 0.1547 O.2 1 UNK -0.2890
17 C13 3.9510 0.7137 -0.2625 C.1 1 UNK -0.1213
18 O2 4.0462 2.1293 1.6078 O.3 1 UNK -0.8242
19 O3 3.8373 -0.9120 -1.8425 O.2 1 UNK -0.2782
20 C14 1.4035 -3.4447 0.2618 C.3 1 UNK -0.0426
21 C15 3.7763 -3.0554 0.4102 C.3 1 UNK -0.0426
22 C16 5.0707 1.3998 -0.9489 C.2 1 UNK -0.0493
23 O4 -1.2241 2.6525 -0.5464 O.3 1 UNK -0.8283
24 N1 5.6321 0.8594 -2.0460 N.pl3 1 UNK -0.3682
25 O5 5.4810 2.4626 -0.5118 O.3 1 UNK -0.8122
26 C17 -3.6832 -1.4501 -0.4926 C.ar 1 UNK -0.0551
27 C18 -3.7062 1.2955 -0.9867 C.ar 1 UNK 0.1234
28 C19 -4.8364 -0.8459 -0.9972 C.ar 1 UNK -0.0579
29 C20 -4.8418 0.5268 -1.2531 C.ar 1 UNK -0.0196
30 O6 -3.7344 2.6634 -1.2337 O.3 1 UNK -0.5062
31 O7 -0.4239 -1.5967 -0.8671 O.3 1 UNK -0.3836
32 C21 -1.5997 -2.7181 0.9285 C.3 1 UNK -0.0313
33 H 2.8169 -1.1662 1.9929 H 1 UNK 0.0396
34 H1 0.6344 -1.0421 2.9739 H 1 UNK 0.0278
35 H2 0.5743 -2.2180 1.6346 H 1 UNK 0.0278
36 H3 -1.1606 -0.2075 2.1178 H 1 UNK 0.0381
37 H4 1.3657 -0.8888 -0.5509 H 1 UNK 0.0946
38 H5 1.0888 0.8941 3.2321 H 1 UNK 0.2112
39 H6 2.5893 -2.7300 -1.2116 H 1 UNK 0.2035
40 H7 1.2941 -3.3392 1.3210 H 1 UNK 0.0778
41 H8 1.6070 -4.4680 0.0244 H 1 UNK 0.0778
42 H9 0.4995 -3.1392 -0.2223 H 1 UNK 0.0778
43 H10 3.7217 -2.9313 1.4716 H 1 UNK 0.0778
44 H11 4.5885 -2.4753 0.0246 H 1 UNK 0.0778
45 H12 3.9346 -4.0882 0.1796 H 1 UNK 0.0778
46 H13 5.2999 0.0018 -2.3974 H 1 UNK 0.1414
47 H14 6.3750 1.3216 -2.4973 H 1 UNK 0.1414
48 H15 -3.6771 -2.4642 -0.3016 H 1 UNK 0.0621
49 H16 -5.6804 -1.4109 -1.1801 H 1 UNK 0.0619
50 H17 -5.6871 0.9747 -1.6401 H 1 UNK 0.0654
51 H18 -2.9774 3.1869 -1.0580 H 1 UNK 0.2922
52 H19 -0.2067 -0.7499 -1.2873 H 1 UNK 0.2106
53 H20 -2.2263 -2.5530 1.7800 H 1 UNK 0.0261
54 H21 -0.6960 -3.1997 1.2388 H 1 UNK 0.0261
55 H22 -2.1116 -3.3400 0.2241 H 1 UNK 0.0261
@<TRIPOS>BOND
1 2 1 ar
2 1 26 ar
3 2 27 ar
4 4 3 1
5 5 3 1
6 3 11 1
7 6 4 1
8 4 12 1
9 4 13 1
10 7 5 1
11 8 6 0
12 6 16 2
13 8 7 1
14 7 10 1
15 9 8 2
16 9 2 1
17 9 23 0
18 10 1 1
19 10 31 1
20 10 32 1
21 11 14 1
22 11 15 1
23 12 17 2
24 12 18 0
25 14 17 0
26 14 19 2
27 15 20 1
28 15 21 1
29 17 22 2
30 22 24 1
31 22 25 0
32 26 28 ar
33 27 29 ar
34 27 30 1
35 28 29 ar
36 3 33 1
37 5 34 1
38 5 35 1
39 7 36 1
40 11 37 1
41 13 38 1
42 15 39 1
43 20 40 1
44 20 41 1
45 20 42 1
46 21 43 1
47 21 44 1
48 21 45 1
49 24 46 1
50 24 47 1
51 26 48 1
52 28 49 1
53 29 50 1
54 30 51 1
55 31 52 1
56 32 53 1
57 32 54 1
58 32 55 1
@<TRIPOS>MOLECULE
FDBD00624
51 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.5934 -0.4784 1.7576 S.3 1 UNK -0.1184
2 O -4.5467 -1.8518 -0.1020 O.2 1 UNK -0.2748
3 O1 -4.9522 1.1525 -2.1140 O.3 1 UNK -0.3912
4 O2 -1.6590 -2.9027 -1.2660 O.co2 1 UNK -0.5433
5 O3 -0.7025 -3.2220 0.7867 O.co2 1 UNK -0.5433
6 O4 4.6076 -1.2324 0.2465 O.2 1 UNK -0.2694
7 N -2.6262 -0.5270 -0.4467 N.am 1 UNK -0.2642
8 N1 3.0754 1.2146 -0.8570 N.4 1 UNK 0.2366
9 N2 6.0869 0.2748 -0.7246 N.am 1 UNK -0.3030
10 C -2.7007 0.9181 -0.1491 C.3 1 UNK 0.0517
11 C1 -4.2193 0.6732 0.1189 C.3 1 UNK 0.0811
12 C2 -1.5694 1.1446 0.8759 C.3 1 UNK 0.0089
13 C3 -3.9289 -0.8138 -0.1777 C.2 1 UNK 0.2275
14 C4 -0.8604 -0.1985 0.8856 C.2 1 UNK 0.0136
15 C5 -1.5327 -1.0893 0.1440 C.2 1 UNK 0.0687
16 C6 -5.3033 1.2803 -0.7353 C.3 1 UNK 0.0653
17 C7 -2.0464 1.6108 2.2416 C.3 1 UNK -0.0561
18 C8 1.6823 0.7284 0.9570 C.3 1 UNK 0.0551
19 C9 3.1078 0.7057 1.4995 C.3 1 UNK 0.0160
20 C10 -5.5033 2.7571 -0.4104 C.3 1 UNK -0.0382
21 C11 1.8617 0.4533 -0.5247 C.3 1 UNK -0.0203
22 C12 3.9787 1.0406 0.2898 C.3 1 UNK 0.0563
23 C13 -1.2422 -2.5070 -0.0430 C.2 1 UNK 0.0867
24 C14 4.9113 -0.0763 -0.0602 C.2 1 UNK 0.2633
25 C15 7.0814 -0.7128 -1.1238 C.3 1 UNK 0.0030
26 C16 6.4066 1.6580 -1.0685 C.3 1 UNK 0.0030
27 H -4.8231 0.2155 -2.3293 H 1 UNK 0.2098
28 H1 2.8520 2.2012 -0.9876 H 1 UNK 0.2022
29 H2 3.5001 0.8872 -1.7246 H 1 UNK 0.2022
30 H3 -2.5306 1.8071 -0.7197 H 1 UNK 0.0519
31 H4 -4.6466 1.0637 1.0188 H 1 UNK 0.0438
32 H5 -0.9220 1.9530 0.6072 H 1 UNK 0.0370
33 H6 -6.2156 0.7593 -0.5322 H 1 UNK 0.0598
34 H7 -2.7201 0.8869 2.6503 H 1 UNK 0.0236
35 H8 -2.5493 2.5500 2.1423 H 1 UNK 0.0236
36 H9 -1.2056 1.7237 2.8937 H 1 UNK 0.0236
37 H10 1.1939 1.6606 1.1503 H 1 UNK 0.0470
38 H11 3.3510 -0.2623 1.8851 H 1 UNK 0.0338
39 H12 3.2485 1.3936 2.3069 H 1 UNK 0.0338
40 H13 -4.5980 3.2918 -0.6089 H 1 UNK 0.0255
41 H14 -5.7611 2.8633 0.6226 H 1 UNK 0.0255
42 H15 -6.2912 3.1522 -1.0170 H 1 UNK 0.0255
43 H16 2.0008 -0.5917 -0.7079 H 1 UNK 0.0825
44 H17 1.0128 0.7350 -1.1120 H 1 UNK 0.0825
45 H18 4.5561 1.9120 0.5183 H 1 UNK 0.0950
46 H19 6.7546 -1.6878 -0.8279 H 1 UNK 0.0428
47 H20 8.0148 -0.4905 -0.6503 H 1 UNK 0.0428
48 H21 7.2049 -0.6852 -2.1863 H 1 UNK 0.0428
49 H22 5.6185 2.2999 -0.7343 H 1 UNK 0.0428
50 H23 6.5128 1.7463 -2.1295 H 1 UNK 0.0428
51 H24 7.3227 1.9410 -0.5936 H 1 UNK 0.0428
@<TRIPOS>BOND
1 1 14 1
2 1 18 1
3 2 13 2
4 3 16 1
5 4 23 ar
6 5 23 ar
7 6 24 2
8 7 10 1
9 7 13 am
10 7 15 1
11 8 21 1
12 8 22 1
13 9 24 am
14 9 25 1
15 9 26 1
16 10 11 1
17 10 12 1
18 11 13 1
19 11 16 1
20 12 14 1
21 12 17 1
22 14 15 2
23 15 23 1
24 16 20 1
25 18 19 1
26 18 21 1
27 19 22 1
28 22 24 1
29 3 27 1
30 8 28 1
31 8 29 1
32 10 30 1
33 11 31 1
34 12 32 1
35 16 33 1
36 17 34 1
37 17 35 1
38 17 36 1
39 18 37 1
40 19 38 1
41 19 39 1
42 20 40 1
43 20 41 1
44 20 42 1
45 21 43 1
46 21 44 1
47 22 45 1
48 25 46 1
49 25 47 1
50 25 48 1
51 26 49 1
52 26 50 1
53 26 51 1
@<TRIPOS>MOLECULE
FDBD00626
82 88 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.3607 1.4076 0.8130 O.3 1 UNK -0.4114
2 O1 -9.1779 -1.0186 0.1350 O.3 1 UNK -0.4573
3 O2 3.4578 1.5103 -1.4979 O.2 1 UNK -0.2258
4 O3 -7.5350 2.0645 0.7316 O.3 1 UNK -0.3732
5 O4 -5.7444 -3.4734 -0.1786 O.2 1 UNK -0.2143
6 O5 -9.9295 0.9674 0.8629 O.2 1 UNK -0.2472
7 N 9.1002 -0.5138 -0.1022 N.4 1 UNK 0.2375
8 N1 5.4200 1.5562 -0.2520 N.am 1 UNK -0.2667
9 N2 -4.3488 -1.6440 0.0496 N.am 1 UNK -0.1253
10 N3 -2.1883 1.2165 0.3566 N.ar 1 UNK -0.2402
11 C 8.1394 0.5891 -0.1038 C.3 1 UNK -0.0180
12 C1 7.1724 0.4460 1.0789 C.3 1 UNK 0.0063
13 C2 7.3664 0.6111 -1.4292 C.3 1 UNK 0.0063
14 C3 10.0314 -0.3858 -1.2320 C.3 1 UNK -0.0316
15 C4 9.8212 -0.5655 1.1773 C.3 1 UNK -0.0316
16 C5 6.1016 1.5357 1.0463 C.3 1 UNK 0.0229
17 C6 6.2929 1.6977 -1.4171 C.3 1 UNK 0.0229
18 C7 11.0127 -1.5582 -1.2736 C.3 1 UNK -0.0123
19 C8 10.7956 -1.7440 1.2145 C.3 1 UNK -0.0123
20 C9 11.7695 -1.6951 0.0427 C.3 1 UNK -0.0434
21 C10 4.0322 1.4934 -0.4098 C.2 1 UNK 0.4082
22 C11 -4.1798 -0.2713 0.1284 C.2 1 UNK 0.2307
23 C12 -2.0873 -1.2088 0.2523 C.ar 1 UNK 0.0522
24 C13 -3.0494 -2.3433 0.1228 C.3 1 UNK 0.1758
25 C14 -6.5596 0.0170 -0.0518 C.2 1 UNK 0.0171
26 C15 -7.7345 0.9513 -0.1429 C.3 1 UNK 0.1880
27 C16 -2.7563 0.0069 0.2546 C.ar 1 UNK 0.1443
28 C17 -6.7497 -1.3115 -0.1446 C.2 1 UNK 0.1103
29 C18 -0.7171 -1.2025 0.3628 C.ar 1 UNK -0.0269
30 C19 -5.2188 0.5662 0.0792 C.2 1 UNK 0.0185
31 C20 -5.5795 -2.2587 -0.0929 C.2 1 UNK 0.4157
32 C21 -0.0654 0.0371 0.4728 C.ar 1 UNK 0.0075
33 C22 -7.9333 1.4701 -1.5691 C.3 1 UNK -0.0120
34 C23 -8.1146 -1.8852 -0.3175 C.3 1 UNK 0.1275
35 C24 -0.8441 1.2291 0.4654 C.ar 1 UNK 0.0724
36 C25 -9.0291 0.3104 0.3435 C.2 1 UNK 0.3441
37 C26 0.0161 -2.5036 0.3615 C.3 1 UNK -0.0294
38 C27 1.9683 1.3426 0.6977 C.ar 1 UNK 0.1339
39 C28 1.3317 0.1094 0.5889 C.ar 1 UNK -0.0097
40 C29 -0.1768 2.4446 0.5756 C.ar 1 UNK -0.0322
41 C30 1.2139 2.5096 0.6912 C.ar 1 UNK -0.0171
42 C31 -9.0986 2.4357 -1.6451 C.3 1 UNK -0.0618
43 C32 0.4136 -2.9424 -1.0447 C.3 1 UNK -0.0612
44 H -6.7206 2.5290 0.4830 H 1 UNK 0.2113
45 H1 8.5915 -1.3910 -0.2120 H 1 UNK 0.2036
46 H2 8.6688 1.5134 -0.0019 H 1 UNK 0.0852
47 H3 7.7234 0.5243 1.9928 H 1 UNK 0.0335
48 H4 6.6907 -0.5071 1.0118 H 1 UNK 0.0335
49 H5 6.9000 -0.3403 -1.5784 H 1 UNK 0.0335
50 H6 8.0540 0.8192 -2.2222 H 1 UNK 0.0335
51 H7 10.5812 0.5264 -1.1298 H 1 UNK 0.0814
52 H8 9.4653 -0.3846 -2.1400 H 1 UNK 0.0814
53 H9 9.1136 -0.6721 1.9728 H 1 UNK 0.0814
54 H10 10.3798 0.3403 1.2889 H 1 UNK 0.0814
55 H11 5.3837 1.3455 1.8166 H 1 UNK 0.0467
56 H12 6.5720 2.4840 1.2021 H 1 UNK 0.0467
57 H13 6.7658 2.6570 -1.3861 H 1 UNK 0.0467
58 H14 5.6996 1.6019 -2.3024 H 1 UNK 0.0467
59 H15 11.7153 -1.3966 -2.0643 H 1 UNK 0.0317
60 H16 10.4570 -2.4576 -1.4384 H 1 UNK 0.0317
61 H17 10.2399 -2.6572 1.1679 H 1 UNK 0.0317
62 H18 11.3578 -1.6887 2.1232 H 1 UNK 0.0317
63 H19 12.4229 -0.8562 0.1624 H 1 UNK 0.0269
64 H20 12.3354 -2.6030 0.0243 H 1 UNK 0.0269
65 H21 -2.8634 -2.9102 -0.7654 H 1 UNK 0.1080
66 H22 -2.9876 -3.0521 0.9220 H 1 UNK 0.1080
67 H23 -5.0730 1.5864 0.1332 H 1 UNK 0.0688
68 H24 -8.1243 0.6412 -2.2183 H 1 UNK 0.0299
69 H25 -7.0455 1.9873 -1.8676 H 1 UNK 0.0299
70 H26 -8.2652 -2.0878 -1.3573 H 1 UNK 0.0752
71 H27 -8.1577 -2.7685 0.2849 H 1 UNK 0.0752
72 H28 -0.6140 -3.2542 0.7910 H 1 UNK 0.0311
73 H29 0.9132 -2.3745 0.9302 H 1 UNK 0.0311
74 H30 1.8909 -0.7579 0.5936 H 1 UNK 0.0661
75 H31 -0.7228 3.3204 0.5719 H 1 UNK 0.0640
76 H32 1.6818 3.4259 0.7719 H 1 UNK 0.0655
77 H33 -9.9967 1.9348 -1.3495 H 1 UNK 0.0231
78 H34 -9.2024 2.7912 -2.6490 H 1 UNK 0.0231
79 H35 -8.9196 3.2630 -0.9905 H 1 UNK 0.0231
80 H36 -0.4664 -3.0795 -1.6377 H 1 UNK 0.0233
81 H37 0.9548 -3.8639 -0.9912 H 1 UNK 0.0233
82 H38 1.0313 -2.1915 -1.4914 H 1 UNK 0.0233
@<TRIPOS>BOND
1 1 21 1
2 1 38 1
3 2 34 1
4 2 36 1
5 3 21 2
6 4 26 1
7 5 31 2
8 6 36 2
9 7 11 1
10 7 14 1
11 7 15 1
12 8 16 1
13 8 17 1
14 8 21 am
15 9 22 1
16 9 24 1
17 9 31 am
18 10 27 ar
19 10 35 ar
20 11 12 1
21 11 13 1
22 12 16 1
23 13 17 1
24 14 18 1
25 15 19 1
26 18 20 1
27 19 20 1
28 22 27 1
29 22 30 2
30 23 24 1
31 23 27 ar
32 23 29 ar
33 25 26 1
34 25 28 2
35 25 30 1
36 26 33 1
37 26 36 1
38 28 31 1
39 28 34 1
40 29 32 ar
41 29 37 1
42 32 35 ar
43 32 39 ar
44 33 42 1
45 35 40 ar
46 37 43 1
47 38 39 ar
48 38 41 ar
49 40 41 ar
50 4 44 1
51 7 45 1
52 11 46 1
53 12 47 1
54 12 48 1
55 13 49 1
56 13 50 1
57 14 51 1
58 14 52 1
59 15 53 1
60 15 54 1
61 16 55 1
62 16 56 1
63 17 57 1
64 17 58 1
65 18 59 1
66 18 60 1
67 19 61 1
68 19 62 1
69 20 63 1
70 20 64 1
71 24 65 1
72 24 66 1
73 30 67 1
74 33 68 1
75 33 69 1
76 34 70 1
77 34 71 1
78 37 72 1
79 37 73 1
80 39 74 1
81 40 75 1
82 41 76 1
83 42 77 1
84 42 78 1
85 42 79 1
86 43 80 1
87 43 81 1
88 43 82 1
@<TRIPOS>MOLECULE
FDBD00627
13 13 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.2486 -0.8433 0.0002 S.2 1 UNK 0.1030
2 N 0.0190 0.7909 -0.0003 N.am 1 UNK -0.1075
3 N1 0.4221 -1.4165 0.0000 N.am 1 UNK -0.1177
4 C -0.6323 -0.4711 -0.0004 C.2 1 UNK 0.4824
5 C1 1.3831 0.5701 0.0001 C.2 1 UNK 0.2332
6 C2 -0.5619 2.1175 0.0002 C.3 1 UNK 0.1407
7 C3 1.6186 -0.7476 0.0002 C.2 1 UNK 0.2319
8 H 0.3134 -2.3950 0.0001 H 1 UNK 0.4505
9 H1 2.1068 1.3058 0.0003 H 1 UNK 0.1435
10 H2 -1.6291 2.0396 -0.0002 H 1 UNK 0.0989
11 H3 -0.2426 2.6470 -0.8730 H 1 UNK 0.0989
12 H4 -0.2433 2.6461 0.8743 H 1 UNK 0.0989
13 H5 2.5514 -1.1891 0.0004 H 1 UNK 0.1434
@<TRIPOS>BOND
1 1 4 2
2 2 4 1
3 2 5 1
4 2 6 1
5 3 4 1
6 3 7 1
7 5 7 2
8 3 8 1
9 5 9 1
10 6 10 1
11 6 11 1
12 6 12 1
13 7 13 1
@<TRIPOS>MOLECULE
FDBD00628
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 1.4327 -0.0891 -1.8562 Cl 1 UNK -0.1139
2 Cl1 -6.0026 -2.4613 -0.6598 Cl 1 UNK -0.1173
3 O -3.1236 0.1944 -1.7962 O.3 1 UNK -0.3802
4 O1 0.3004 -2.1106 1.4317 O.3 1 UNK -0.3900
5 O2 -5.2764 0.1176 0.6080 O.2 1 UNK -0.2931
6 O3 6.3576 -0.1346 -1.4119 O.2 1 UNK -0.2879
7 C -1.8151 -0.1484 0.2838 C.3 1 UNK 0.0094
8 C1 -0.9150 1.0752 -0.0055 C.3 1 UNK -0.0276
9 C2 0.5048 0.9341 0.5703 C.3 1 UNK -0.0147
10 C3 1.2280 -0.3402 -0.0233 C.3 1 UNK 0.0864
11 C4 -3.1316 0.3509 -0.3824 C.3 1 UNK 0.1329
12 C5 -1.7742 2.2635 0.4265 C.3 1 UNK -0.0437
13 C6 -1.1526 -1.3868 -0.3596 C.3 1 UNK -0.0164
14 C7 -3.2245 1.8436 0.0626 C.3 1 UNK -0.0072
15 C8 0.3120 -1.6089 0.1007 C.3 1 UNK 0.0762
16 C9 2.6956 -0.4819 0.5920 C.3 1 UNK 0.0294
17 C10 1.3294 2.2212 0.3741 C.3 1 UNK -0.0445
18 C11 -2.0548 -0.3927 1.8015 C.3 1 UNK -0.0562
19 C12 2.7503 2.0834 0.9160 C.3 1 UNK -0.0301
20 C13 3.4340 0.8494 0.3803 C.2 1 UNK -0.0545
21 C14 -4.3516 -0.4270 0.0071 C.2 1 UNK 0.1798
22 C15 -3.8502 2.7816 -0.9656 C.3 1 UNK -0.0594
23 C16 2.7246 -0.7719 2.1147 C.3 1 UNK -0.0506
24 C17 3.4491 -1.6448 -0.0427 C.2 1 UNK -0.0688
25 C18 4.6066 0.9509 -0.2655 C.2 1 UNK -0.0148
26 C19 -4.3515 -1.8871 -0.3837 C.3 1 UNK 0.0838
27 C20 4.6174 -1.5446 -0.6846 C.2 1 UNK -0.0180
28 C21 5.2814 -0.2358 -0.8323 C.2 1 UNK 0.1787
29 H -2.3620 0.6652 -2.1693 H 1 UNK 0.2108
30 H1 1.2118 -2.2538 1.7312 H 1 UNK 0.2099
31 H2 -0.6455 1.2039 -1.0330 H 1 UNK 0.0310
32 H3 0.4208 0.7885 1.6270 H 1 UNK 0.0322
33 H4 -1.4915 3.1482 -0.1048 H 1 UNK 0.0272
34 H5 -1.6638 2.4901 1.4664 H 1 UNK 0.0272
35 H6 -1.1592 -1.2617 -1.4222 H 1 UNK 0.0297
36 H7 -1.7149 -2.2431 -0.0505 H 1 UNK 0.0297
37 H8 -3.8934 1.9257 0.8937 H 1 UNK 0.0330
38 H9 0.7510 -2.3216 -0.5659 H 1 UNK 0.0611
39 H10 0.8417 3.0244 0.8859 H 1 UNK 0.0272
40 H11 1.3954 2.4124 -0.6766 H 1 UNK 0.0272
41 H12 -2.5135 0.4719 2.2338 H 1 UNK 0.0236
42 H13 -1.1186 -0.5791 2.2850 H 1 UNK 0.0236
43 H14 -2.6971 -1.2389 1.9295 H 1 UNK 0.0236
44 H15 2.7100 2.0219 1.9835 H 1 UNK 0.0310
45 H16 3.3116 2.9387 0.6025 H 1 UNK 0.0310
46 H17 -3.2567 2.7818 -1.8559 H 1 UNK 0.0233
47 H18 -3.8925 3.7729 -0.5649 H 1 UNK 0.0233
48 H19 -4.8402 2.4479 -1.1969 H 1 UNK 0.0233
49 H20 2.2102 0.0081 2.6362 H 1 UNK 0.0242
50 H21 3.7397 -0.8159 2.4501 H 1 UNK 0.0242
51 H22 2.2439 -1.7080 2.3087 H 1 UNK 0.0242
52 H23 3.0243 -2.5826 0.0286 H 1 UNK 0.0582
53 H24 5.0469 1.8786 -0.3685 H 1 UNK 0.0656
54 H25 -3.7821 -2.0104 -1.2812 H 1 UNK 0.0509
55 H26 -3.9181 -2.4561 0.4122 H 1 UNK 0.0509
56 H27 5.0583 -2.3898 -1.0800 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 10 1
2 2 26 1
3 3 11 1
4 4 15 1
5 5 21 2
6 6 28 2
7 7 8 1
8 7 11 1
9 7 13 1
10 7 18 1
11 8 9 1
12 8 12 1
13 9 10 1
14 9 17 1
15 10 15 1
16 10 16 1
17 11 14 1
18 11 21 1
19 12 14 1
20 13 15 1
21 14 22 1
22 16 20 1
23 16 23 1
24 16 24 1
25 17 19 1
26 19 20 1
27 20 25 2
28 21 26 1
29 24 27 2
30 25 28 1
31 27 28 1
32 3 29 1
33 4 30 1
34 8 31 1
35 9 32 1
36 12 33 1
37 12 34 1
38 13 35 1
39 13 36 1
40 14 37 1
41 15 38 1
42 17 39 1
43 17 40 1
44 18 41 1
45 18 42 1
46 18 43 1
47 19 44 1
48 19 45 1
49 22 46 1
50 22 47 1
51 22 48 1
52 23 49 1
53 23 50 1
54 23 51 1
55 24 52 1
56 25 53 1
57 26 54 1
58 26 55 1
59 27 56 1
@<TRIPOS>MOLECULE
FDBD00629
27 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.4221 1.3118 1.4219 O.co2 1 UNK -0.5439
2 O1 -2.7578 1.7878 -0.3379 O.co2 1 UNK -0.5439
3 O2 4.2862 0.5109 0.4964 O.3 1 UNK -0.5068
4 N -3.3727 -0.9120 -0.5794 N.4 1 UNK 0.2271
5 C -2.0706 -0.5316 -0.0113 C.3 1 UNK 0.0279
6 C1 -0.9664 -0.8518 -1.0477 C.3 1 UNK 0.0235
7 C2 0.4417 -0.4863 -0.6334 C.ar 1 UNK -0.0412
8 C3 -1.9035 -1.3519 1.2774 C.3 1 UNK -0.0130
9 C4 -2.1364 0.9617 0.3212 C.2 1 UNK 0.0926
10 C5 0.9308 0.7724 -0.9373 C.ar 1 UNK -0.0549
11 C6 1.2115 -1.4191 0.0403 C.ar 1 UNK -0.0549
12 C7 2.2297 1.1089 -0.5558 C.ar 1 UNK -0.0199
13 C8 2.5103 -1.0825 0.4219 C.ar 1 UNK -0.0199
14 C9 3.0194 0.1814 0.1237 C.ar 1 UNK 0.1169
15 H 4.6277 1.3601 0.2958 H 1 UNK 0.2921
16 H1 -3.3646 -1.9047 -0.8135 H 1 UNK 0.2003
17 H2 -3.5486 -0.3653 -1.4224 H 1 UNK 0.2003
18 H3 -4.1080 -0.7298 0.1037 H 1 UNK 0.2003
19 H4 -1.1941 -0.3189 -1.9472 H 1 UNK 0.0375
20 H5 -0.9717 -1.9155 -1.1632 H 1 UNK 0.0375
21 H6 -1.8586 -2.3929 1.0342 H 1 UNK 0.0291
22 H7 -2.7362 -1.1724 1.9249 H 1 UNK 0.0291
23 H8 -0.9993 -1.0615 1.7703 H 1 UNK 0.0291
24 H9 0.3414 1.4540 -1.4403 H 1 UNK 0.0621
25 H10 0.8289 -2.3526 0.2577 H 1 UNK 0.0621
26 H11 2.6064 2.0441 -0.7763 H 1 UNK 0.0654
27 H12 3.0945 -1.7686 0.9249 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 9 ar
2 2 9 ar
3 3 14 1
4 4 5 1
5 5 6 1
6 5 8 1
7 5 9 1
8 6 7 1
9 7 10 ar
10 7 11 ar
11 10 12 ar
12 11 13 ar
13 12 14 ar
14 13 14 ar
15 3 15 1
16 4 16 1
17 4 17 1
18 4 18 1
19 6 19 1
20 6 20 1
21 8 21 1
22 8 22 1
23 8 23 1
24 10 24 1
25 11 25 1
26 12 26 1
27 13 27 1
@<TRIPOS>MOLECULE
FDBD00630
22 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.5983 1.0573 0.9895 O.2 1 UNK -0.4725
2 O1 2.7283 1.1491 -1.5246 O.2 1 UNK -0.2753
3 O2 0.6612 -2.9572 -0.8660 O.co2 1 UNK -0.5474
4 O3 0.4364 -2.3130 1.3090 O.co2 1 UNK -0.5474
5 O4 -3.9649 1.0938 -0.9074 O.3 1 UNK -0.3909
6 N 1.4226 0.1365 0.1606 N.am 1 UNK -0.2502
7 C 0.8386 1.0226 1.1708 C.3 1 UNK 0.1783
8 C1 0.3967 -0.6647 -0.4520 C.3 1 UNK 0.1257
9 C2 1.7014 2.1539 0.5837 C.3 1 UNK 0.0786
10 C3 2.1240 1.1207 -0.4765 C.2 1 UNK 0.2243
11 C4 -0.8449 0.0274 0.0612 C.2 1 UNK 0.1246
12 C5 0.4947 -2.0410 0.1190 C.2 1 UNK 0.0698
13 C6 -2.0912 -0.2406 -0.3438 C.2 1 UNK -0.0190
14 C7 -3.3048 0.4553 0.1765 C.3 1 UNK 0.0658
15 H -4.7562 1.5499 -0.5806 H 1 UNK 0.2098
16 H1 0.8676 0.8858 2.2316 H 1 UNK 0.0957
17 H2 0.4365 -0.7512 -1.5178 H 1 UNK 0.0645
18 H3 2.4897 2.4993 1.2195 H 1 UNK 0.0412
19 H4 1.3022 3.1135 0.3295 H 1 UNK 0.0412
20 H5 -2.2216 -0.9728 -1.0593 H 1 UNK 0.0628
21 H6 -3.9623 -0.2576 0.6286 H 1 UNK 0.0602
22 H7 -3.0218 1.1818 0.9093 H 1 UNK 0.0602
@<TRIPOS>BOND
1 1 7 1
2 1 11 1
3 2 10 2
4 3 12 ar
5 4 12 ar
6 5 14 1
7 6 7 1
8 6 8 1
9 6 10 am
10 7 9 1
11 8 11 1
12 8 12 1
13 9 10 1
14 11 13 2
15 13 14 1
16 5 15 1
17 7 16 1
18 8 17 1
19 9 18 1
20 9 19 1
21 13 20 1
22 14 21 1
23 14 22 1
@<TRIPOS>MOLECULE
FDBD00631
48 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.6949 1.1647 1.9609 O.3 1 UNK -0.4867
2 O1 -5.1463 2.1402 -1.5223 O.co2 1 UNK -0.5495
3 O2 -4.1746 0.9191 0.1266 O.co2 1 UNK -0.5495
4 N -2.6979 -3.3388 0.7063 N.4 1 UNK 0.2311
5 C 1.1611 -0.4826 -0.2606 C.2 1 UNK -0.0106
6 C1 0.3048 0.6801 0.0655 C.ar 1 UNK 0.0244
7 C2 2.6419 -0.4115 -0.4243 C.ar 1 UNK -0.0111
8 C3 3.4384 0.5022 0.3022 C.ar 1 UNK -0.0027
9 C4 0.6038 1.4634 1.1857 C.ar 1 UNK 0.1287
10 C5 -0.9319 -1.8576 -0.1272 C.3 1 UNK 0.0065
11 C6 0.5447 -1.6814 -0.2824 C.2 1 UNK -0.0706
12 C7 2.8966 1.5330 1.2744 C.3 1 UNK 0.1152
13 C8 -1.2559 -3.1915 0.5446 C.3 1 UNK -0.0289
14 C9 -0.8168 1.0154 -0.7059 C.ar 1 UNK -0.0470
15 C10 -1.6289 2.0923 -0.3407 C.ar 1 UNK -0.0411
16 C11 3.2755 -1.2479 -1.3687 C.ar 1 UNK -0.0537
17 C12 -0.2170 2.5243 1.5698 C.ar 1 UNK -0.0190
18 C13 4.8300 0.5343 0.0726 C.ar 1 UNK -0.0548
19 C14 -1.3331 2.8407 0.7987 C.ar 1 UNK -0.0547
20 C15 -2.8089 2.4556 -1.1791 C.3 1 UNK 0.0121
21 C16 4.6555 -1.2081 -1.5715 C.ar 1 UNK -0.0612
22 C17 5.4346 -0.3186 -0.8472 C.ar 1 UNK -0.0614
23 C18 -3.0142 -4.5973 1.3837 C.3 1 UNK -0.0433
24 C19 -3.3709 -3.2779 -0.5922 C.3 1 UNK -0.0433
25 C20 -4.0853 1.7477 -0.7691 C.2 1 UNK 0.0460
26 H -3.0345 -2.5671 1.2822 H 1 UNK 0.2028
27 H1 -1.3910 -1.8316 -1.0934 H 1 UNK 0.0359
28 H2 -1.3073 -1.0661 0.4872 H 1 UNK 0.0359
29 H3 1.1247 -2.5249 -0.4136 H 1 UNK 0.0580
30 H4 3.6512 1.7209 2.0094 H 1 UNK 0.0748
31 H5 2.6455 2.3890 0.6835 H 1 UNK 0.0748
32 H6 -0.8850 -3.9914 -0.0615 H 1 UNK 0.0817
33 H7 -0.7927 -3.2176 1.5088 H 1 UNK 0.0817
34 H8 -1.0439 0.4639 -1.5481 H 1 UNK 0.0628
35 H9 2.7041 -1.9049 -1.9227 H 1 UNK 0.0624
36 H10 0.0010 3.0701 2.4181 H 1 UNK 0.0654
37 H11 5.4128 1.2047 0.5979 H 1 UNK 0.0622
38 H12 -1.9413 3.6289 1.0704 H 1 UNK 0.0622
39 H13 -2.5927 2.2015 -2.1958 H 1 UNK 0.0373
40 H14 -2.9758 3.5044 -1.0486 H 1 UNK 0.0373
41 H15 5.0954 -1.8394 -2.2592 H 1 UNK 0.0618
42 H16 6.4564 -0.2889 -0.9890 H 1 UNK 0.0618
43 H17 -2.6670 -5.4181 0.7916 H 1 UNK 0.0777
44 H18 -4.0732 -4.6752 1.5153 H 1 UNK 0.0777
45 H19 -2.5335 -4.6185 2.3394 H 1 UNK 0.0777
46 H20 -3.0284 -4.0820 -1.2095 H 1 UNK 0.0777
47 H21 -3.1482 -2.3447 -1.0660 H 1 UNK 0.0777
48 H22 -4.4281 -3.3625 -0.4503 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 9 1
2 1 12 1
3 2 25 ar
4 3 25 ar
5 4 13 1
6 4 23 1
7 4 24 1
8 5 6 1
9 5 7 1
10 5 11 2
11 6 9 ar
12 6 14 ar
13 7 8 ar
14 7 16 ar
15 8 12 1
16 8 18 ar
17 9 17 ar
18 10 11 1
19 10 13 1
20 14 15 ar
21 15 19 ar
22 15 20 1
23 16 21 ar
24 17 19 ar
25 18 22 ar
26 20 25 1
27 21 22 ar
28 4 26 1
29 10 27 1
30 10 28 1
31 11 29 1
32 12 30 1
33 12 31 1
34 13 32 1
35 13 33 1
36 14 34 1
37 16 35 1
38 17 36 1
39 18 37 1
40 19 38 1
41 20 39 1
42 20 40 1
43 21 41 1
44 22 42 1
45 23 43 1
46 23 44 1
47 23 45 1
48 24 46 1
49 24 47 1
50 24 48 1
@<TRIPOS>MOLECULE
FDBD00632
76 79 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.8857 -1.1895 -1.8069 O.3 1 UNK -0.3804
2 O1 -1.8897 1.2387 1.8819 O.3 1 UNK -0.3915
3 O2 2.5440 -2.2112 1.0160 O.2 1 UNK -0.2907
4 O3 4.1585 -0.1967 0.2715 O.3 1 UNK -0.4531
5 O4 -8.0617 2.1518 -1.4135 O.2 1 UNK -0.2927
6 O5 4.6934 1.6785 -0.9597 O.2 1 UNK -0.2448
7 N 7.3405 1.3206 -0.1442 N.4 1 UNK 0.2428
8 C -0.3902 -0.9559 0.2819 C.3 1 UNK 0.0092
9 C1 -1.5975 -1.6965 -0.3332 C.3 1 UNK -0.0292
10 C2 -2.9492 -1.2626 0.2536 C.3 1 UNK -0.0314
11 C3 -3.1429 0.2671 -0.0042 C.3 1 UNK -0.0028
12 C4 0.7623 -1.6741 -0.4731 C.3 1 UNK 0.1326
13 C5 -0.5651 0.5460 -0.0224 C.3 1 UNK -0.0179
14 C6 -4.5584 0.7974 0.4677 C.3 1 UNK -0.0049
15 C7 -1.9172 1.1104 0.4674 C.3 1 UNK 0.0597
16 C8 -1.1934 -3.1659 -0.2462 C.3 1 UNK -0.0463
17 C9 0.3274 -3.1574 -0.5075 C.3 1 UNK -0.0161
18 C10 -4.0926 -2.0617 -0.3912 C.3 1 UNK -0.0459
19 C11 -0.2384 -1.1939 1.8099 C.3 1 UNK -0.0562
20 C12 -5.6533 -0.1181 -0.0966 C.2 1 UNK -0.0600
21 C13 -5.4549 -1.6006 0.1041 C.3 1 UNK -0.0305
22 C14 -4.7387 2.2429 -0.0810 C.3 1 UNK -0.0366
23 C15 -4.7302 0.8190 2.0035 C.3 1 UNK -0.0555
24 C16 2.1140 -1.4607 0.1412 C.2 1 UNK 0.2022
25 C17 -6.1788 2.7295 -0.0513 C.3 1 UNK 0.0107
26 C18 -6.7640 0.3244 -0.7094 C.2 1 UNK -0.0194
27 C19 -7.0668 1.7712 -0.8003 C.2 1 UNK 0.1561
28 C20 2.9061 -0.2786 -0.3754 C.3 1 UNK 0.1532
29 C21 4.9755 0.8414 -0.1131 C.2 1 UNK 0.3533
30 C22 6.2620 0.7809 0.6721 C.3 1 UNK 0.0672
31 C23 7.8127 0.3206 -1.1043 C.3 1 UNK -0.0343
32 C24 8.4485 1.7762 0.6983 C.3 1 UNK -0.0343
33 C25 8.9387 0.8721 -1.9624 C.3 1 UNK -0.0245
34 C26 9.0136 0.6349 1.5267 C.3 1 UNK -0.0245
35 H 0.0399 -1.2969 -2.2695 H 1 UNK 0.2108
36 H1 -2.7381 1.5930 2.1910 H 1 UNK 0.2098
37 H2 6.9759 2.1205 -0.6616 H 1 UNK 0.2039
38 H3 -1.8008 -1.4518 -1.3548 H 1 UNK 0.0310
39 H4 -2.9623 -1.4543 1.3062 H 1 UNK 0.0307
40 H5 -3.1642 0.4102 -1.0644 H 1 UNK 0.0337
41 H6 -0.4999 0.6888 -1.0808 H 1 UNK 0.0297
42 H7 0.2075 1.0695 0.5010 H 1 UNK 0.0297
43 H8 -2.0464 2.0747 0.0221 H 1 UNK 0.0596
44 H9 -1.7026 -3.7440 -0.9888 H 1 UNK 0.0269
45 H10 -1.4444 -3.6044 0.6970 H 1 UNK 0.0269
46 H11 0.8375 -3.7113 0.2527 H 1 UNK 0.0297
47 H12 0.5643 -3.6117 -1.4469 H 1 UNK 0.0297
48 H13 -3.9694 -3.0972 -0.1514 H 1 UNK 0.0271
49 H14 -4.0529 -1.9039 -1.4488 H 1 UNK 0.0271
50 H15 -0.1186 -2.2405 1.9977 H 1 UNK 0.0236
51 H16 -1.1124 -0.8387 2.3148 H 1 UNK 0.0236
52 H17 0.6203 -0.6664 2.1695 H 1 UNK 0.0236
53 H18 -5.5371 -1.8227 1.1476 H 1 UNK 0.0310
54 H19 -6.2048 -2.1153 -0.4596 H 1 UNK 0.0310
55 H20 -4.3947 2.2657 -1.0939 H 1 UNK 0.0278
56 H21 -4.1745 2.8927 0.5549 H 1 UNK 0.0278
57 H22 -4.6079 -0.1712 2.3900 H 1 UNK 0.0238
58 H23 -5.7077 1.1791 2.2480 H 1 UNK 0.0238
59 H24 -3.9940 1.4641 2.4357 H 1 UNK 0.0238
60 H25 -6.2352 3.6950 -0.5090 H 1 UNK 0.0345
61 H26 -6.5069 2.7877 0.9655 H 1 UNK 0.0345
62 H27 -7.4186 -0.3568 -1.1247 H 1 UNK 0.0652
63 H28 3.0611 -0.3925 -1.4280 H 1 UNK 0.0779
64 H29 2.3565 0.6176 -0.1762 H 1 UNK 0.0779
65 H30 6.1643 1.3603 1.5663 H 1 UNK 0.0932
66 H31 6.4790 -0.2337 0.9335 H 1 UNK 0.0932
67 H32 6.9995 0.0336 -1.7377 H 1 UNK 0.0812
68 H33 8.1831 -0.5232 -0.5604 H 1 UNK 0.0812
69 H34 8.0949 2.5429 1.3556 H 1 UNK 0.0812
70 H35 9.2244 2.1514 0.0642 H 1 UNK 0.0812
71 H36 8.5852 1.7180 -2.5142 H 1 UNK 0.0281
72 H37 9.2717 0.1163 -2.6427 H 1 UNK 0.0281
73 H38 9.7522 1.1704 -1.3347 H 1 UNK 0.0281
74 H39 8.2496 0.2471 2.1677 H 1 UNK 0.0281
75 H40 9.8285 0.9941 2.1198 H 1 UNK 0.0281
76 H41 9.3606 -0.1404 0.8760 H 1 UNK 0.0281
@<TRIPOS>BOND
1 1 12 1
2 2 15 1
3 3 24 2
4 4 28 1
5 4 29 1
6 5 27 2
7 6 29 2
8 7 30 1
9 7 31 1
10 7 32 1
11 8 9 1
12 8 12 1
13 8 13 1
14 8 19 1
15 9 10 1
16 9 16 1
17 10 11 1
18 10 18 1
19 11 14 1
20 11 15 1
21 12 17 1
22 12 24 1
23 13 15 1
24 14 20 1
25 14 22 1
26 14 23 1
27 16 17 1
28 18 21 1
29 20 21 1
30 20 26 2
31 22 25 1
32 24 28 1
33 25 27 1
34 26 27 1
35 29 30 1
36 31 33 1
37 32 34 1
38 1 35 1
39 2 36 1
40 7 37 1
41 9 38 1
42 10 39 1
43 11 40 1
44 13 41 1
45 13 42 1
46 15 43 1
47 16 44 1
48 16 45 1
49 17 46 1
50 17 47 1
51 18 48 1
52 18 49 1
53 19 50 1
54 19 51 1
55 19 52 1
56 21 53 1
57 21 54 1
58 22 55 1
59 22 56 1
60 23 57 1
61 23 58 1
62 23 59 1
63 25 60 1
64 25 61 1
65 26 62 1
66 28 63 1
67 28 64 1
68 30 65 1
69 30 66 1
70 31 67 1
71 31 68 1
72 32 69 1
73 32 70 1
74 33 71 1
75 33 72 1
76 33 73 1
77 34 74 1
78 34 75 1
79 34 76 1
@<TRIPOS>MOLECULE
FDBD00633
58 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.3811 0.3685 -0.1992 O.3 1 UNK -0.3908
2 O1 2.2985 3.8782 0.3014 O.2 1 UNK -0.2970
3 O2 3.1346 -4.2357 -0.5984 O.3 1 UNK -0.3878
4 O3 -5.1633 -0.3904 -1.3306 O.co2 1 UNK -0.5498
5 O4 -4.8341 1.6516 -2.2679 O.co2 1 UNK -0.5498
6 C 1.9025 1.5209 -0.1221 C.3 1 UNK 0.0262
7 C1 2.9679 0.4207 -0.0004 C.3 1 UNK 0.0131
8 C2 4.2148 1.0446 -0.6413 C.3 1 UNK 0.0688
9 C3 4.2154 2.4903 -0.1496 C.3 1 UNK 0.0327
10 C4 0.8055 1.4158 0.9228 C.3 1 UNK -0.0429
11 C5 2.7472 2.7675 0.0463 C.2 1 UNK 0.1395
12 C6 -0.4109 2.2640 0.5474 C.3 1 UNK -0.0524
13 C7 2.5530 -0.8569 -0.6571 C.2 1 UNK -0.0793
14 C8 -1.4966 2.1834 1.6224 C.3 1 UNK -0.0530
15 C9 2.4626 -2.0310 -0.0154 C.2 1 UNK -0.0595
16 C10 -2.7435 3.0099 1.2932 C.3 1 UNK -0.0527
17 C11 2.0465 -3.3132 -0.6801 C.3 1 UNK 0.0734
18 C12 0.8348 -3.9700 -0.0048 C.3 1 UNK -0.0232
19 C13 -3.4623 2.6424 -0.0080 C.3 1 UNK -0.0480
20 C14 -0.3882 -3.0511 0.0672 C.3 1 UNK -0.0504
21 C15 -4.0096 1.2156 -0.0185 C.3 1 UNK -0.0132
22 C16 -1.5739 -3.6749 0.8106 C.3 1 UNK -0.0532
23 C17 -2.8199 -2.7886 0.8232 C.3 1 UNK -0.0559
24 C18 -4.7003 0.8871 -1.3227 C.2 1 UNK 0.0417
25 C19 -3.9618 -3.4486 1.5815 C.3 1 UNK -0.0653
26 H 5.3652 -0.5469 -0.5195 H 1 UNK 0.2098
27 H1 3.9188 -3.8487 -1.0181 H 1 UNK 0.2102
28 H2 1.3512 1.4819 -1.0383 H 1 UNK 0.0384
29 H3 3.1397 0.1298 1.0149 H 1 UNK 0.0375
30 H4 4.2047 0.9800 -1.7093 H 1 UNK 0.0603
31 H5 4.6390 3.1473 -0.8802 H 1 UNK 0.0367
32 H6 4.7999 2.6406 0.7339 H 1 UNK 0.0367
33 H7 1.1879 1.7537 1.8633 H 1 UNK 0.0272
34 H8 0.4958 0.3933 0.9821 H 1 UNK 0.0272
35 H9 -0.8108 1.9092 -0.3795 H 1 UNK 0.0265
36 H10 -0.0980 3.2834 0.4586 H 1 UNK 0.0265
37 H11 2.3228 -0.8338 -1.6628 H 1 UNK 0.0574
38 H12 -1.0875 2.5399 2.5446 H 1 UNK 0.0265
39 H13 -1.8038 1.1603 1.6839 H 1 UNK 0.0265
40 H14 2.6914 -2.0555 0.9906 H 1 UNK 0.0594
41 H15 -2.4488 4.0364 1.2268 H 1 UNK 0.0265
42 H16 -3.4419 2.8074 2.0781 H 1 UNK 0.0265
43 H17 1.7793 -3.0765 -1.6888 H 1 UNK 0.0637
44 H18 1.1100 -4.2482 0.9911 H 1 UNK 0.0293
45 H19 0.5610 -4.8173 -0.5981 H 1 UNK 0.0293
46 H20 -2.7710 2.7462 -0.8181 H 1 UNK 0.0269
47 H21 -4.2995 3.3019 -0.1028 H 1 UNK 0.0269
48 H22 -0.6974 -2.8189 -0.9305 H 1 UNK 0.0266
49 H23 -0.0964 -2.1784 0.6131 H 1 UNK 0.0266
50 H24 -4.7119 1.1085 0.7816 H 1 UNK 0.0325
51 H25 -3.1857 0.5432 0.0993 H 1 UNK 0.0325
52 H26 -1.2797 -3.8602 1.8225 H 1 UNK 0.0265
53 H27 -1.8326 -4.5745 0.2922 H 1 UNK 0.0265
54 H28 -3.1295 -2.6086 -0.1851 H 1 UNK 0.0263
55 H29 -2.5753 -1.8701 1.3146 H 1 UNK 0.0263
56 H30 -4.2211 -4.3705 1.1042 H 1 UNK 0.0230
57 H31 -4.8110 -2.7976 1.5850 H 1 UNK 0.0230
58 H32 -3.6565 -3.6419 2.5886 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 8 1
2 2 11 2
3 3 17 1
4 4 24 ar
5 5 24 ar
6 6 7 1
7 6 10 1
8 6 11 1
9 7 8 1
10 7 13 1
11 8 9 1
12 9 11 1
13 10 12 1
14 12 14 1
15 13 15 2
16 14 16 1
17 15 17 1
18 16 19 1
19 17 18 1
20 18 20 1
21 19 21 1
22 20 22 1
23 21 24 1
24 22 23 1
25 23 25 1
26 1 26 1
27 3 27 1
28 6 28 1
29 7 29 1
30 8 30 1
31 9 31 1
32 9 32 1
33 10 33 1
34 10 34 1
35 12 35 1
36 12 36 1
37 13 37 1
38 14 38 1
39 14 39 1
40 15 40 1
41 16 41 1
42 16 42 1
43 17 43 1
44 18 44 1
45 18 45 1
46 19 46 1
47 19 47 1
48 20 48 1
49 20 49 1
50 21 50 1
51 21 51 1
52 22 52 1
53 22 53 1
54 23 54 1
55 23 55 1
56 25 56 1
57 25 57 1
58 25 58 1
@<TRIPOS>MOLECULE
FDBD00634
52 55 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N 3.3363 -6.2758 0.3183 N.4 1 UNK 0.2438
2 C 4.1551 -3.9991 0.9090 C.3 1 UNK 0.1457
3 C1 4.5180 -5.4927 0.7265 C.3 1 UNK 0.0079
4 C2 2.6534 -3.8087 0.6078 C.3 1 UNK 0.0108
5 C3 2.2926 -6.1841 1.3574 C.3 1 UNK -0.0298
6 C4 2.8163 -5.7668 -0.9654 C.3 1 UNK -0.0298
7 C5 1.8575 -4.7158 1.5688 C.3 1 UNK -0.0059
8 C6 2.3815 -4.2895 -0.8334 C.3 1 UNK -0.0059
9 C7 3.7281 -7.6825 0.1534 C.3 1 UNK -0.0411
10 O 4.9233 -3.1800 0.0149 O.3 1 UNK -0.4532
11 C8 6.2233 -3.1408 0.3320 C.2 1 UNK 0.3490
12 C9 7.0678 -2.3125 -0.6002 C.3 1 UNK 0.2134
13 O1 6.7053 -3.7186 1.2947 O.2 1 UNK -0.2468
14 O2 7.0869 -2.9757 -1.8695 O.3 1 UNK -0.3698
15 C10 6.4662 -0.9150 -0.7670 C.ar 1 UNK -0.0008
16 C11 8.4936 -2.1678 -0.0627 C.ar 1 UNK -0.0008
17 C12 6.5167 -0.2718 -2.0071 C.ar 1 UNK -0.0550
18 C13 5.9678 1.0035 -2.1621 C.ar 1 UNK -0.0614
19 C14 5.3646 1.6410 -1.0750 C.ar 1 UNK -0.0617
20 C15 5.8621 -0.2732 0.3184 C.ar 1 UNK -0.0550
21 C16 5.3117 1.0018 0.1662 C.ar 1 UNK -0.0614
22 C17 9.5674 -2.7672 -0.7274 C.ar 1 UNK -0.0550
23 C18 10.8666 -2.6323 -0.2315 C.ar 1 UNK -0.0614
24 C19 8.7282 -1.4309 1.1020 C.ar 1 UNK -0.0550
25 C20 11.0965 -1.8955 0.9331 C.ar 1 UNK -0.0617
26 C21 10.0263 -1.2943 1.6002 C.ar 1 UNK -0.0614
27 H 4.3737 -3.7078 1.9151 H 1 UNK 0.0791
28 H1 5.2733 -5.5802 -0.0263 H 1 UNK 0.0852
29 H2 4.8749 -5.8742 1.6603 H 1 UNK 0.0852
30 H3 2.3717 -2.7830 0.7238 H 1 UNK 0.0342
31 H4 2.6780 -6.5719 2.2772 H 1 UNK 0.0815
32 H5 1.4426 -6.7521 1.0415 H 1 UNK 0.0815
33 H6 1.9732 -6.3557 -1.2608 H 1 UNK 0.0815
34 H7 3.5915 -5.8322 -1.7000 H 1 UNK 0.0815
35 H8 0.8110 -4.6199 1.3674 H 1 UNK 0.0321
36 H9 2.0503 -4.4254 2.5804 H 1 UNK 0.0321
37 H10 2.9385 -3.6893 -1.5222 H 1 UNK 0.0321
38 H11 1.3378 -4.2005 -1.0518 H 1 UNK 0.0321
39 H12 4.4852 -7.7560 -0.5992 H 1 UNK 0.0778
40 H13 2.8755 -8.2581 -0.1410 H 1 UNK 0.0778
41 H14 4.1089 -8.0577 1.0803 H 1 UNK 0.0778
42 H15 6.1800 -3.0630 -2.2024 H 1 UNK 0.2117
43 H16 6.9614 -0.7410 -2.8115 H 1 UNK 0.0621
44 H17 6.0079 1.4746 -3.0794 H 1 UNK 0.0618
45 H18 4.9586 2.5829 -1.1887 H 1 UNK 0.0618
46 H19 5.8226 -0.7435 1.2362 H 1 UNK 0.0621
47 H20 4.8663 1.4712 0.9701 H 1 UNK 0.0618
48 H21 9.3998 -3.3116 -1.5880 H 1 UNK 0.0621
49 H22 11.6563 -3.0768 -0.7253 H 1 UNK 0.0618
50 H23 7.9389 -0.9858 1.5960 H 1 UNK 0.0621
51 H24 12.0558 -1.7955 1.3001 H 1 UNK 0.0618
52 H25 10.1945 -0.7496 2.4605 H 1 UNK 0.0618
@<TRIPOS>BOND
1 3 1 1
2 1 6 1
3 1 9 1
4 2 10 1
5 3 2 1
6 2 4 1
7 4 7 1
8 4 8 1
9 1 5 1
10 5 7 1
11 6 8 1
12 10 11 1
13 11 12 1
14 11 13 2
15 12 14 1
16 12 15 1
17 12 16 1
18 15 17 ar
19 16 22 ar
20 17 18 ar
21 18 19 ar
22 15 20 ar
23 19 21 ar
24 21 20 ar
25 22 23 ar
26 16 24 ar
27 23 25 ar
28 24 26 ar
29 26 25 ar
30 2 27 1
31 3 28 1
32 3 29 1
33 4 30 1
34 5 31 1
35 5 32 1
36 6 33 1
37 6 34 1
38 7 35 1
39 7 36 1
40 8 37 1
41 8 38 1
42 9 39 1
43 9 40 1
44 9 41 1
45 14 42 1
46 17 43 1
47 18 44 1
48 19 45 1
49 20 46 1
50 21 47 1
51 22 48 1
52 23 49 1
53 24 50 1
54 25 51 1
55 26 52 1
@<TRIPOS>MOLECULE
FDBD00635
38 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.2651 -1.3531 -0.9465 S.3 1 UNK -0.0586
2 S1 -3.0534 -3.4034 -0.4080 S.2 1 UNK 0.0032
3 P -2.2022 -1.6567 -0.1353 P.3 1 UNK 0.2294
4 O -1.2024 1.8140 0.5875 O.3 1 UNK -0.4641
5 O1 4.0391 0.2019 -0.3236 O.3 1 UNK -0.4649
6 O2 -3.1454 -0.4268 -0.6564 O.3 1 UNK -0.3267
7 O3 -2.1379 -1.2385 1.4444 O.3 1 UNK -0.3267
8 O4 -0.8189 1.7614 -1.6841 O.2 1 UNK -0.2496
9 O5 2.6048 -1.1382 0.8878 O.2 1 UNK -0.2508
10 C 0.3207 0.2019 -0.1888 C.3 1 UNK 0.1206
11 C1 1.7410 0.5446 -0.6453 C.3 1 UNK 0.0674
12 C2 -0.6254 1.3305 -0.5549 C.2 1 UNK 0.3212
13 C3 2.8120 -0.2513 0.0711 C.2 1 UNK 0.3087
14 C4 -2.1005 2.9138 0.4079 C.3 1 UNK 0.0897
15 C5 5.1603 -0.4396 0.2926 C.3 1 UNK 0.0896
16 C6 -2.6495 3.3273 1.7568 C.3 1 UNK -0.0306
17 C7 6.4358 0.1715 -0.2472 C.3 1 UNK -0.0306
18 C8 -3.5092 -0.3317 -2.0237 C.3 1 UNK 0.0441
19 C9 -1.4039 -2.0278 2.3656 C.3 1 UNK 0.0441
20 H 0.3389 0.0727 0.8732 H 1 UNK 0.0537
21 H1 1.9136 1.5850 -0.4643 H 1 UNK 0.0394
22 H2 1.8067 0.2983 -1.6845 H 1 UNK 0.0394
23 H3 -2.9057 2.6186 -0.2319 H 1 UNK 0.0694
24 H4 -1.5807 3.7358 -0.0382 H 1 UNK 0.0694
25 H5 5.1417 -1.4861 0.0701 H 1 UNK 0.0694
26 H6 5.1157 -0.3052 1.3532 H 1 UNK 0.0694
27 H7 -3.1682 2.5024 2.1988 H 1 UNK 0.0262
28 H8 -3.3252 4.1473 1.6307 H 1 UNK 0.0262
29 H9 -1.8431 3.6244 2.3942 H 1 UNK 0.0262
30 H10 6.4759 0.0347 -1.3077 H 1 UNK 0.0262
31 H11 7.2795 -0.3055 0.2061 H 1 UNK 0.0262
32 H12 6.4536 1.2173 -0.0216 H 1 UNK 0.0262
33 H13 -4.1235 0.5321 -2.1701 H 1 UNK 0.0528
34 H14 -4.0521 -1.2081 -2.3101 H 1 UNK 0.0528
35 H15 -2.6265 -0.2473 -2.6226 H 1 UNK 0.0528
36 H16 -1.4793 -1.5983 3.3427 H 1 UNK 0.0528
37 H17 -0.3765 -2.0599 2.0684 H 1 UNK 0.0528
38 H18 -1.8020 -3.0209 2.3809 H 1 UNK 0.0528
@<TRIPOS>BOND
1 1 3 1
2 1 10 1
3 2 3 2
4 3 6 1
5 3 7 1
6 4 12 1
7 4 14 1
8 5 13 1
9 5 15 1
10 6 18 1
11 7 19 1
12 8 12 2
13 9 13 2
14 10 11 1
15 10 12 1
16 11 13 1
17 14 16 1
18 15 17 1
19 10 20 1
20 11 21 1
21 11 22 1
22 14 23 1
23 14 24 1
24 15 25 1
25 15 26 1
26 16 27 1
27 16 28 1
28 16 29 1
29 17 30 1
30 17 31 1
31 17 32 1
32 18 33 1
33 18 34 1
34 18 35 1
35 19 36 1
36 19 37 1
37 19 38 1
@<TRIPOS>MOLECULE
FDBD00636
74 80 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.6347 -0.5692 1.0041 O.3 1 UNK -0.3404
2 O1 0.3755 2.9435 1.4957 O.3 1 UNK -0.4640
3 O2 -3.1272 0.7117 -0.2591 O.3 1 UNK -0.3405
4 O3 -6.7766 0.8124 -0.4560 O.3 1 UNK -0.3431
5 O4 2.2938 2.5005 2.6887 O.2 1 UNK -0.2505
6 O5 -3.8455 -2.1211 1.9691 O.3 1 UNK -0.3841
7 O6 -5.8683 2.1550 -2.2108 O.3 1 UNK -0.3489
8 O7 -6.3010 -0.5542 2.0585 O.3 1 UNK -0.3864
9 O8 0.3822 -5.0574 -1.1457 O.3 1 UNK -0.4526
10 O9 2.5412 -5.0440 -0.0777 O.3 1 UNK -0.4526
11 O10 6.3425 2.1982 0.9481 O.3 1 UNK -0.4913
12 O11 4.1498 0.6454 -3.0166 O.3 1 UNK -0.4913
13 O12 6.2546 1.9842 -1.8113 O.3 1 UNK -0.5009
14 C 0.1687 0.9151 0.3959 C.3 1 UNK 0.0375
15 C1 1.0367 0.6999 1.6235 C.3 1 UNK 0.0758
16 C2 -0.5963 -0.3560 0.0485 C.3 1 UNK 0.0938
17 C3 2.1686 -0.2998 1.3427 C.3 1 UNK 0.0233
18 C4 0.3247 -1.5645 0.0301 C.ar 1 UNK -0.0109
19 C5 1.6061 -1.5553 0.6627 C.ar 1 UNK -0.0298
20 C6 -0.6030 2.1493 0.7990 C.3 1 UNK 0.0987
21 C7 1.3552 2.1235 2.0062 C.2 1 UNK 0.3116
22 C8 -2.9208 -0.5468 0.3861 C.3 1 UNK 0.1886
23 C9 3.2541 0.3075 0.5041 C.ar 1 UNK -0.0320
24 C10 -3.9694 -0.7865 1.4785 C.3 1 UNK 0.1341
25 C11 -5.5049 0.7154 0.1874 C.3 1 UNK 0.1183
26 C12 -5.3957 -0.5974 0.9554 C.3 1 UNK 0.1144
27 C13 -4.4077 0.7836 -0.8729 C.3 1 UNK 0.1137
28 C14 -0.1353 -2.7367 -0.5987 C.ar 1 UNK -0.0102
29 C15 2.3971 -2.7212 0.6540 C.ar 1 UNK -0.0120
30 C16 -4.5557 2.0826 -1.6542 C.3 1 UNK 0.0794
31 C17 0.6762 -3.8517 -0.5870 C.ar 1 UNK 0.1666
32 C18 1.9061 -3.8445 0.0228 C.ar 1 UNK 0.1665
33 C19 3.1997 0.1942 -0.8807 C.ar 1 UNK -0.0123
34 C20 4.3051 0.9782 1.1193 C.ar 1 UNK -0.0123
35 C21 -6.8700 2.0381 -1.1937 C.3 1 UNK 0.1570
36 C22 5.3146 1.5431 0.3399 C.ar 1 UNK 0.1653
37 C23 4.2092 0.7590 -1.6602 C.ar 1 UNK 0.1653
38 C24 1.5703 -5.8077 -0.8217 C.3 1 UNK 0.2332
39 C25 5.2667 1.4333 -1.0499 C.ar 1 UNK 0.2010
40 C26 -8.2279 2.0663 -1.8743 C.3 1 UNK -0.0136
41 C27 6.1763 3.5965 1.1743 C.3 1 UNK 0.0790
42 C28 3.4651 1.6773 -3.7240 C.3 1 UNK 0.0790
43 H -2.9463 -2.2598 2.3054 H 1 UNK 0.2101
44 H1 -6.2427 -1.3840 2.5573 H 1 UNK 0.2100
45 H2 6.9649 2.4371 -1.4010 H 1 UNK 0.2924
46 H3 0.6565 1.0905 -0.5401 H 1 UNK 0.0370
47 H4 0.6058 0.2024 2.4671 H 1 UNK 0.0427
48 H5 -1.0161 -0.2342 -0.9281 H 1 UNK 0.0651
49 H6 2.6038 -0.5720 2.2815 H 1 UNK 0.0405
50 H7 -0.9737 2.6667 -0.0611 H 1 UNK 0.0701
51 H8 -1.4624 1.9274 1.3966 H 1 UNK 0.0701
52 H9 -2.9992 -1.3090 -0.3607 H 1 UNK 0.0938
53 H10 -3.7937 -0.0710 2.2544 H 1 UNK 0.0671
54 H11 -5.3966 1.5239 0.8799 H 1 UNK 0.0651
55 H12 -5.6359 -1.4134 0.3063 H 1 UNK 0.0648
56 H13 -4.5007 -0.0451 -1.5433 H 1 UNK 0.0647
57 H14 -1.0591 -2.7612 -1.0582 H 1 UNK 0.0659
58 H15 3.3229 -2.7342 1.1097 H 1 UNK 0.0658
59 H16 -4.4000 2.9134 -0.9981 H 1 UNK 0.0587
60 H17 -3.8318 2.1101 -2.4417 H 1 UNK 0.0587
61 H18 2.4162 -0.3054 -1.3296 H 1 UNK 0.0658
62 H19 4.3382 1.0577 2.1477 H 1 UNK 0.0658
63 H20 -6.7316 2.8455 -0.5053 H 1 UNK 0.0907
64 H21 2.0233 -6.1370 -1.7334 H 1 UNK 0.1166
65 H22 1.2692 -6.6269 -0.2027 H 1 UNK 0.1166
66 H23 -8.3067 1.2384 -2.5476 H 1 UNK 0.0278
67 H24 -8.3347 2.9808 -2.4195 H 1 UNK 0.0278
68 H25 -8.9988 1.9996 -1.1352 H 1 UNK 0.0278
69 H26 7.0492 3.9863 1.6549 H 1 UNK 0.0660
70 H27 5.3230 3.7577 1.7994 H 1 UNK 0.0660
71 H28 6.0320 4.0945 0.2383 H 1 UNK 0.0660
72 H29 3.4916 1.4686 -4.7731 H 1 UNK 0.0660
73 H30 3.9420 2.6163 -3.5350 H 1 UNK 0.0660
74 H31 2.4480 1.7212 -3.3946 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 16 1
2 1 22 1
3 2 20 1
4 2 21 1
5 3 22 1
6 3 27 1
7 4 25 1
8 4 35 1
9 5 21 2
10 6 24 1
11 7 30 1
12 7 35 1
13 8 26 1
14 9 31 1
15 9 38 1
16 10 32 1
17 10 38 1
18 11 36 1
19 11 41 1
20 12 37 1
21 12 42 1
22 13 39 1
23 14 15 1
24 14 16 1
25 14 20 1
26 15 17 1
27 15 21 1
28 16 18 1
29 17 19 1
30 17 23 1
31 18 19 ar
32 18 28 ar
33 19 29 ar
34 22 24 1
35 23 33 ar
36 23 34 ar
37 24 26 1
38 25 26 1
39 25 27 1
40 27 30 1
41 28 31 ar
42 29 32 ar
43 31 32 ar
44 33 37 ar
45 34 36 ar
46 35 40 1
47 36 39 ar
48 37 39 ar
49 6 43 1
50 8 44 1
51 13 45 1
52 14 46 1
53 15 47 1
54 16 48 1
55 17 49 1
56 20 50 1
57 20 51 1
58 22 52 1
59 24 53 1
60 25 54 1
61 26 55 1
62 27 56 1
63 28 57 1
64 29 58 1
65 30 59 1
66 30 60 1
67 33 61 1
68 34 62 1
69 35 63 1
70 38 64 1
71 38 65 1
72 40 66 1
73 40 67 1
74 40 68 1
75 41 69 1
76 41 70 1
77 41 71 1
78 42 72 1
79 42 73 1
80 42 74 1
@<TRIPOS>MOLECULE
FDBD00637
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.1069 0.9830 -0.0060 S.O2 1 UNK 0.0616
2 S1 2.2494 1.6808 -0.0702 S.O2 1 UNK 0.0566
3 F 2.4244 -2.7627 -0.0109 F 1 UNK -0.1658
4 F1 3.1651 -1.0579 -1.1285 F 1 UNK -0.1658
5 F2 3.1819 -1.0196 1.0458 F 1 UNK -0.1658
6 O -3.4240 1.3029 1.3717 O.2 1 UNK -0.1529
7 O1 -3.1255 1.9915 -1.0467 O.2 1 UNK -0.1529
8 O2 3.3508 0.9385 -0.6779 O.2 1 UNK -0.1532
9 O3 1.7491 2.9001 -0.6971 O.2 1 UNK -0.1532
10 N -2.4140 -2.0373 0.0418 N.pl3 1 UNK -0.3284
11 N1 -4.0562 -0.3411 -0.5206 N.3 1 UNK -0.1728
12 N2 2.7084 2.0581 1.5443 N.3 1 UNK -0.2035
13 C -1.4996 0.2519 0.0129 C.ar 1 UNK 0.1279
14 C1 -1.3536 -1.1440 0.0370 C.ar 1 UNK 0.0554
15 C2 0.8849 0.5863 -0.0308 C.ar 1 UNK 0.1186
16 C3 1.0653 -0.7939 -0.0140 C.ar 1 UNK 0.0829
17 C4 -0.4013 1.1160 -0.0209 C.ar 1 UNK -0.0066
18 C5 -3.7878 -1.6080 0.1832 C.3 1 UNK 0.0798
19 C6 -0.0425 -1.6466 0.0155 C.ar 1 UNK -0.0254
20 C7 2.4320 -1.3980 -0.0287 C.3 1 UNK 0.4193
21 H -2.2249 -2.9987 -0.0545 H 1 UNK 0.1474
22 H1 -3.8825 -0.4881 -1.5149 H 1 UNK 0.1498
23 H2 3.5040 2.6963 1.5313 H 1 UNK 0.1442
24 H3 2.9678 1.2013 2.0331 H 1 UNK 0.1442
25 H4 -0.5435 2.1380 -0.0384 H 1 UNK 0.0657
26 H5 -4.0009 -1.4750 1.2233 H 1 UNK 0.0644
27 H6 -4.4112 -2.3611 -0.2518 H 1 UNK 0.0644
28 H7 0.1067 -2.6677 0.0216 H 1 UNK 0.0643
@<TRIPOS>BOND
1 1 6 2
2 1 7 2
3 1 11 1
4 1 13 1
5 2 8 2
6 2 9 2
7 2 12 1
8 2 15 1
9 3 20 1
10 4 20 1
11 5 20 1
12 10 14 1
13 10 18 1
14 11 18 1
15 13 14 ar
16 13 17 ar
17 14 19 ar
18 15 16 ar
19 15 17 ar
20 16 19 ar
21 16 20 1
22 10 21 1
23 11 22 1
24 12 23 1
25 12 24 1
26 17 25 1
27 18 26 1
28 18 27 1
29 19 28 1
@<TRIPOS>MOLECULE
FDBD00638
66 67 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.9905 1.3491 0.3466 S.O2 1 UNK 0.0299
2 O 1.4596 -2.9102 -0.6425 O.3 1 UNK -0.4920
3 O1 -2.4937 0.9958 -0.9688 O.2 1 UNK -0.1582
4 O2 -2.0938 1.8601 1.3657 O.2 1 UNK -0.1582
5 O3 -6.8229 -1.4850 -0.4289 O.co2 1 UNK -0.5481
6 O4 -6.5291 -0.0760 1.3242 O.co2 1 UNK -0.5481
7 N 8.6545 2.4745 0.2640 N.4 1 UNK 0.2270
8 N1 -3.8626 0.0448 1.0090 N.3 1 UNK -0.1857
9 C 6.8068 0.1954 0.1518 C.3 1 UNK -0.0314
10 C1 6.3174 1.6480 0.2144 C.3 1 UNK -0.0096
11 C2 8.2142 0.1433 -0.4560 C.3 1 UNK -0.0096
12 C3 5.8354 -0.6771 -0.6381 C.3 1 UNK -0.0497
13 C4 7.3411 2.5466 0.9080 C.3 1 UNK -0.0334
14 C5 9.1627 1.1010 0.2647 C.3 1 UNK -0.0334
15 C6 4.5874 -0.9979 0.1801 C.3 1 UNK -0.0497
16 C7 3.6034 -1.8438 -0.6252 C.3 1 UNK -0.0186
17 C8 2.3355 -2.1356 0.1647 C.3 1 UNK 0.0896
18 C9 -4.5835 -0.8738 0.0959 C.3 1 UNK 0.0716
19 C10 -4.0796 -2.3113 0.3057 C.3 1 UNK -0.0054
20 C11 -4.2918 2.5428 0.1376 C.3 1 UNK 0.0817
21 C12 0.1160 -2.7654 -0.4124 C.ar 1 UNK 0.1205
22 C13 -3.7641 3.8394 -0.4567 C.3 1 UNK -0.0324
23 C14 -2.6183 -2.4697 0.0551 C.ar 1 UNK -0.0453
24 C15 -4.8796 4.8705 -0.6169 C.3 1 UNK -0.0544
25 C16 -0.7928 -2.9399 -1.4561 C.ar 1 UNK -0.0197
26 C17 -0.3423 -2.4429 0.8650 C.ar 1 UNK -0.0197
27 C18 -2.1599 -2.7920 -1.2223 C.ar 1 UNK -0.0551
28 C19 -1.7093 -2.2951 1.0987 C.ar 1 UNK -0.0551
29 C20 -6.0555 -0.7505 0.4193 C.2 1 UNK 0.0606
30 C21 -4.3648 6.1550 -1.2465 C.3 1 UNK -0.0652
31 H 9.3078 3.0725 0.7701 H 1 UNK 0.2013
32 H1 8.5609 2.7867 -0.7025 H 1 UNK 0.2013
33 H2 -4.5559 0.4403 1.6440 H 1 UNK 0.1483
34 H3 6.8502 -0.1937 1.1476 H 1 UNK 0.0304
35 H4 5.3968 1.6830 0.7586 H 1 UNK 0.0319
36 H5 6.1781 2.0021 -0.7857 H 1 UNK 0.0319
37 H6 8.1589 0.4180 -1.4887 H 1 UNK 0.0319
38 H7 8.5925 -0.8520 -0.3504 H 1 UNK 0.0319
39 H8 6.3239 -1.5918 -0.9020 H 1 UNK 0.0268
40 H9 5.5362 -0.1413 -1.5147 H 1 UNK 0.0268
41 H10 6.9936 3.5580 0.8733 H 1 UNK 0.0814
42 H11 7.4477 2.2104 1.9182 H 1 UNK 0.0814
43 H12 9.2796 0.7757 1.2773 H 1 UNK 0.0814
44 H13 10.0992 1.0931 -0.2529 H 1 UNK 0.0814
45 H14 4.1108 -0.0828 0.4636 H 1 UNK 0.0266
46 H15 4.8825 -1.5527 1.0461 H 1 UNK 0.0266
47 H16 4.0725 -2.7703 -0.8830 H 1 UNK 0.0298
48 H17 3.3314 -1.2950 -1.5026 H 1 UNK 0.0298
49 H18 2.5823 -2.6802 1.0521 H 1 UNK 0.0696
50 H19 1.8594 -1.2175 0.4391 H 1 UNK 0.0696
51 H20 -4.4141 -0.6255 -0.9310 H 1 UNK 0.0541
52 H21 -4.6101 -2.9574 -0.3621 H 1 UNK 0.0332
53 H22 -4.2526 -2.5597 1.3320 H 1 UNK 0.0332
54 H23 -4.7308 2.7500 1.0912 H 1 UNK 0.0515
55 H24 -5.0184 2.1353 -0.5339 H 1 UNK 0.0515
56 H25 -3.3379 3.6349 -1.4166 H 1 UNK 0.0281
57 H26 -3.0266 4.2398 0.2072 H 1 UNK 0.0281
58 H27 -5.2869 5.0946 0.3468 H 1 UNK 0.0263
59 H28 -5.6283 4.4578 -1.2603 H 1 UNK 0.0263
60 H29 -0.4537 -3.1784 -2.4012 H 1 UNK 0.0654
61 H30 0.3301 -2.3137 1.6371 H 1 UNK 0.0654
62 H31 -2.8323 -2.9210 -1.9945 H 1 UNK 0.0621
63 H32 -2.0483 -2.0565 2.0438 H 1 UNK 0.0621
64 H33 -3.6135 6.5844 -0.6173 H 1 UNK 0.0230
65 H34 -5.1738 6.8463 -1.3589 H 1 UNK 0.0230
66 H35 -3.9449 5.9383 -2.2065 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 8 1
4 1 20 1
5 2 17 1
6 2 21 1
7 5 29 ar
8 6 29 ar
9 7 13 1
10 7 14 1
11 8 18 1
12 9 10 1
13 9 11 1
14 9 12 1
15 10 13 1
16 11 14 1
17 12 15 1
18 15 16 1
19 16 17 1
20 18 19 1
21 18 29 1
22 19 23 1
23 20 22 1
24 21 25 ar
25 21 26 ar
26 22 24 1
27 23 27 ar
28 23 28 ar
29 24 30 1
30 25 27 ar
31 26 28 ar
32 7 31 1
33 7 32 1
34 8 33 1
35 9 34 1
36 10 35 1
37 10 36 1
38 11 37 1
39 11 38 1
40 12 39 1
41 12 40 1
42 13 41 1
43 13 42 1
44 14 43 1
45 14 44 1
46 15 45 1
47 15 46 1
48 16 47 1
49 16 48 1
50 17 49 1
51 17 50 1
52 18 51 1
53 19 52 1
54 19 53 1
55 20 54 1
56 20 55 1
57 22 56 1
58 22 57 1
59 24 58 1
60 24 59 1
61 25 60 1
62 26 61 1
63 27 62 1
64 28 63 1
65 30 64 1
66 30 65 1
67 30 66 1
@<TRIPOS>MOLECULE
FDBD00639
31 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.0960 -3.0625 -1.0128 O.2 1 UNK -0.2916
2 O1 0.7617 3.0768 -1.0440 O.2 1 UNK -0.2521
3 N -0.1276 1.0360 -0.2790 N.am 1 UNK -0.2237
4 N1 -1.4825 2.7977 -1.1045 N.am 1 UNK -0.3126
5 C -1.5541 -0.9569 -0.4171 C.ar 1 UNK -0.0181
6 C1 -1.2796 0.2999 0.1333 C.ar 1 UNK 0.0464
7 C2 -0.6418 -1.5179 -1.4598 C.3 1 UNK 0.0375
8 C3 1.1397 0.4482 0.0883 C.ar 1 UNK 0.0532
9 C4 1.4930 -0.9074 -0.1105 C.ar 1 UNK 0.0395
10 C5 0.6762 -1.9159 -0.8600 C.2 1 UNK 0.1693
11 C6 -2.6844 -1.6674 0.0089 C.ar 1 UNK -0.0564
12 C7 -2.1485 0.8401 1.0957 C.ar 1 UNK -0.0396
13 C8 2.0759 1.2781 0.7468 C.ar 1 UNK -0.0392
14 C9 2.7432 -1.3751 0.3474 C.ar 1 UNK -0.0494
15 C10 -0.2072 2.3547 -0.7916 C.2 1 UNK 0.3084
16 C11 -3.5399 -1.1265 0.9683 C.ar 1 UNK -0.0614
17 C12 -3.2730 0.1274 1.5105 C.ar 1 UNK -0.0600
18 C13 3.3098 0.7998 1.1894 C.ar 1 UNK -0.0600
19 C14 3.6429 -0.5291 0.9907 C.ar 1 UNK -0.0610
20 H -1.6140 3.7041 -1.4655 H 1 UNK 0.1465
21 H1 -2.2570 2.2060 -0.9658 H 1 UNK 0.1465
22 H2 -0.4743 -0.7775 -2.2139 H 1 UNK 0.0394
23 H3 -1.1006 -2.3863 -1.8844 H 1 UNK 0.0394
24 H4 -2.8852 -2.5977 -0.3902 H 1 UNK 0.0621
25 H5 -1.9535 1.7701 1.4983 H 1 UNK 0.0636
26 H6 1.8390 2.2700 0.9053 H 1 UNK 0.0636
27 H7 2.9960 -2.3651 0.2024 H 1 UNK 0.0625
28 H8 -4.3706 -1.6558 1.2762 H 1 UNK 0.0618
29 H9 -3.9068 0.5293 2.2189 H 1 UNK 0.0618
30 H10 3.9716 1.4344 1.6631 H 1 UNK 0.0618
31 H11 4.5526 -0.8906 1.3174 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 10 2
2 2 15 2
3 3 6 1
4 3 8 1
5 3 15 am
6 4 15 am
7 5 6 ar
8 5 7 1
9 5 11 ar
10 6 12 ar
11 7 10 1
12 8 9 ar
13 8 13 ar
14 9 10 1
15 9 14 ar
16 11 16 ar
17 12 17 ar
18 13 18 ar
19 14 19 ar
20 16 17 ar
21 18 19 ar
22 4 20 1
23 4 21 1
24 7 22 1
25 7 23 1
26 11 24 1
27 12 25 1
28 13 26 1
29 14 27 1
30 16 28 1
31 17 29 1
32 18 30 1
33 19 31 1
@<TRIPOS>MOLECULE
FDBD00640
49 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.7019 2.6083 1.0164 S.3 1 UNK -0.0857
2 O 4.8729 1.6091 -0.0606 O.2 1 UNK -0.2921
3 N -0.9338 -0.1400 -0.2168 N.pl3 1 UNK -0.2929
4 N1 0.1787 -3.5875 0.7135 N.4 1 UNK 0.2340
5 C -0.0979 -2.1644 0.9184 C.3 1 UNK -0.0078
6 C1 -0.6219 -1.5645 -0.3904 C.3 1 UNK 0.0599
7 C2 0.1473 0.7373 0.0514 C.ar 1 UNK 0.0487
8 C3 -2.2822 0.2597 -0.3975 C.ar 1 UNK 0.0480
9 C4 -1.1005 -2.0191 2.0632 C.3 1 UNK -0.0201
10 C5 -0.0750 2.0207 0.5884 C.ar 1 UNK 0.0341
11 C6 -2.7453 1.4959 0.0955 C.ar 1 UNK 0.0341
12 C7 1.4843 0.3864 -0.2375 C.ar 1 UNK -0.0288
13 C8 -3.2098 -0.5361 -1.1046 C.ar 1 UNK -0.0393
14 C9 1.1362 -3.7685 -0.3762 C.3 1 UNK -0.0430
15 C10 -1.0596 -4.3121 0.4334 C.3 1 UNK -0.0430
16 C11 2.5488 1.2561 0.0143 C.ar 1 UNK 0.0192
17 C12 1.0003 2.8901 0.8445 C.ar 1 UNK -0.0455
18 C13 -4.0815 1.8910 -0.0934 C.ar 1 UNK -0.0462
19 C14 2.3068 2.5083 0.5587 C.ar 1 UNK -0.0501
20 C15 -4.5355 -0.1363 -1.2937 C.ar 1 UNK -0.0599
21 C16 -4.9726 1.0771 -0.7850 C.ar 1 UNK -0.0606
22 C17 3.9115 0.8462 -0.2869 C.2 1 UNK 0.1630
23 C18 4.1797 -0.5436 -0.8912 C.3 1 UNK 0.0076
24 C19 5.6511 -0.8138 -1.1638 C.3 1 UNK -0.0582
25 H 0.5873 -3.9655 1.5683 H 1 UNK 0.2031
26 H1 0.7901 -1.6316 1.1877 H 1 UNK 0.0864
27 H2 0.1242 -1.6712 -1.1499 H 1 UNK 0.0524
28 H3 -1.5148 -2.0814 -0.6740 H 1 UNK 0.0524
29 H4 -2.0000 -2.5444 1.8184 H 1 UNK 0.0285
30 H5 -1.3222 -0.9832 2.2139 H 1 UNK 0.0285
31 H6 -0.6811 -2.4280 2.9586 H 1 UNK 0.0285
32 H7 1.6812 -0.5402 -0.6469 H 1 UNK 0.0643
33 H8 -2.8994 -1.4402 -1.4935 H 1 UNK 0.0636
34 H9 0.7234 -3.3769 -1.2824 H 1 UNK 0.0777
35 H10 1.3431 -4.8110 -0.4998 H 1 UNK 0.0777
36 H11 2.0429 -3.2500 -0.1441 H 1 UNK 0.0777
37 H12 -1.5028 -3.9282 -0.4616 H 1 UNK 0.0777
38 H13 -1.7391 -4.1862 1.2503 H 1 UNK 0.0777
39 H14 -0.8433 -5.3523 0.3065 H 1 UNK 0.0777
40 H15 0.8179 3.8218 1.2490 H 1 UNK 0.0629
41 H16 -4.4047 2.7950 0.2853 H 1 UNK 0.0629
42 H17 3.0903 3.1521 0.7504 H 1 UNK 0.0625
43 H18 -5.1890 -0.7442 -1.8119 H 1 UNK 0.0618
44 H19 -5.9518 1.3743 -0.9185 H 1 UNK 0.0618
45 H20 3.6447 -0.6202 -1.8147 H 1 UNK 0.0342
46 H21 3.8552 -1.2668 -0.1725 H 1 UNK 0.0342
47 H22 6.0163 -0.1087 -1.8810 H 1 UNK 0.0234
48 H23 5.7663 -1.8057 -1.5481 H 1 UNK 0.0234
49 H24 6.2060 -0.7171 -0.2541 H 1 UNK 0.0234
@<TRIPOS>BOND
1 1 10 1
2 1 11 1
3 2 22 2
4 3 6 1
5 3 7 1
6 3 8 1
7 4 5 1
8 4 14 1
9 4 15 1
10 5 6 1
11 5 9 1
12 7 10 ar
13 7 12 ar
14 8 11 ar
15 8 13 ar
16 10 17 ar
17 11 18 ar
18 12 16 ar
19 13 20 ar
20 16 19 ar
21 16 22 1
22 17 19 ar
23 18 21 ar
24 20 21 ar
25 22 23 1
26 23 24 1
27 4 25 1
28 5 26 1
29 6 27 1
30 6 28 1
31 9 29 1
32 9 30 1
33 9 31 1
34 12 32 1
35 13 33 1
36 14 34 1
37 14 35 1
38 14 36 1
39 15 37 1
40 15 38 1
41 15 39 1
42 17 40 1
43 18 41 1
44 19 42 1
45 20 43 1
46 21 44 1
47 23 45 1
48 23 46 1
49 24 47 1
50 24 48 1
51 24 49 1
@<TRIPOS>MOLECULE
FDBD00641
135 137 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 1.7621 -0.1071 -0.2578 C.3 1 UNK 0.0951
2 C1 0.6385 -0.6133 -1.1873 C.3 1 UNK 0.0124
3 C2 0.7037 2.1014 0.2527 C.3 1 UNK -0.0140
4 C3 0.2392 -2.0651 -0.8597 C.3 1 UNK 0.0793
5 C4 -0.1070 2.8643 -0.8181 C.3 1 UNK 0.0008
6 C5 -1.2945 -2.1840 -0.9816 C.3 1 UNK 0.0801
7 C6 -1.1482 3.7199 -0.1464 C.2 1 UNK 0.0660
8 C7 -2.0057 -1.3174 0.0251 C.2 1 UNK 0.3128
9 C8 -2.5533 3.1861 -0.0338 C.3 1 UNK 0.0268
10 O -3.3324 -1.2650 -0.1283 O.3 1 UNK -0.4581
11 C9 -2.5921 1.7477 0.5322 C.3 1 UNK 0.0948
12 C10 -3.9762 -0.3857 0.8097 C.3 1 UNK 0.1335
13 O1 2.9192 -0.9542 -0.1749 O.3 1 UNK -0.3421
14 C11 1.0125 -0.5054 -2.6781 C.3 1 UNK -0.0576
15 C12 3.5941 -1.0835 -1.4325 C.3 1 UNK 0.1909
16 O2 0.6691 -2.4464 0.4542 O.3 1 UNK -0.3468
17 C13 4.5142 -2.3190 -1.3883 C.3 1 UNK 0.1482
18 O3 4.3588 0.0863 -1.7597 O.3 1 UNK -0.3454
19 C14 -0.7304 1.9106 -1.8563 C.3 1 UNK -0.0571
20 C15 0.9815 -3.8412 0.4872 C.3 1 UNK 0.1627
21 C16 -1.7357 -3.6521 -0.8277 C.3 1 UNK -0.0499
22 C17 5.6055 -2.0858 -0.3248 C.3 1 UNK 0.0124
23 O4 5.0941 -2.5187 -2.6803 O.3 1 UNK -0.3813
24 C18 5.3347 0.3715 -0.7469 C.3 1 UNK 0.0642
25 N -0.8521 4.8690 0.3140 N.2 1 UNK -0.0907
26 C19 2.2400 -4.0833 -0.3729 C.3 1 UNK 0.0298
27 O5 1.2372 -4.2209 1.8453 O.3 1 UNK -0.3456
28 O6 -1.4011 -0.7243 0.9053 O.2 1 UNK -0.2504
29 C20 6.3593 -0.7749 -0.6273 C.3 1 UNK 0.0190
30 N1 6.5049 -3.2465 -0.1954 N.4 1 UNK 0.2351
31 C21 6.0677 1.6759 -1.1073 C.3 1 UNK -0.0384
32 C22 -3.4490 4.1368 0.7871 C.3 1 UNK -0.0547
33 C23 1.5077 -5.6260 1.9364 C.3 1 UNK 0.0874
34 C24 7.4318 -3.3866 -1.3297 C.3 1 UNK -0.0430
35 C25 7.2692 -3.1524 1.0569 C.3 1 UNK -0.0430
36 O7 -2.2261 1.7509 1.9156 O.3 1 UNK -0.3882
37 C26 2.7983 -5.9718 1.1634 C.3 1 UNK 0.1098
38 C27 1.6780 -6.0057 3.4192 C.3 1 UNK -0.0361
39 O8 3.0833 -7.3704 1.2691 O.3 1 UNK -0.3864
40 C28 2.6522 -5.5677 -0.3181 C.3 1 UNK 0.0991
41 O9 0.4428 5.3862 0.2008 O.2 1 UNK -0.3653
42 C29 1.1279 4.9815 1.2677 C.3 1 UNK 0.2180
43 O10 2.5254 5.2480 1.1066 O.3 1 UNK -0.3399
44 C30 3.0352 4.5319 -0.0230 C.3 1 UNK 0.0748
45 C31 4.5702 4.6390 -0.0566 C.3 1 UNK 0.0708
46 O11 5.1187 3.8731 1.0191 O.3 1 UNK -0.3807
47 C32 6.5424 4.0035 1.0210 C.3 1 UNK 0.0365
48 C33 -5.4159 -0.8939 1.0420 C.3 1 UNK -0.0157
49 C34 -6.1842 -1.0439 -0.2856 C.3 1 UNK -0.0618
50 O12 3.9212 -5.7563 -0.9627 O.3 1 UNK -0.3740
51 C35 3.8636 -5.3801 -2.3446 C.3 1 UNK 0.0373
52 C36 1.5637 -6.4324 -0.9897 C.3 1 UNK -0.0331
53 C37 -3.9778 1.0904 0.3341 C.3 1 UNK 0.1261
54 C38 1.9879 1.4201 -0.2760 C.3 1 UNK 0.0903
55 O13 -4.9503 1.8177 1.0922 O.3 1 UNK -0.3826
56 O14 3.0489 1.7204 0.6343 O.3 1 UNK -0.3863
57 C39 -4.3629 1.1610 -1.1576 C.3 1 UNK -0.0301
58 C40 2.3785 1.9383 -1.6756 C.3 1 UNK -0.0336
59 H 1.3654 -0.2338 0.7278 H 1 UNK 0.0629
60 H1 -0.1993 0.0275 -1.0074 H 1 UNK 0.0349
61 H2 0.0735 1.3455 0.6726 H 1 UNK 0.0300
62 H3 1.0201 2.8300 0.9696 H 1 UNK 0.0300
63 H4 0.7197 -2.7270 -1.5496 H 1 UNK 0.0608
64 H5 0.5599 3.5001 -1.3621 H 1 UNK 0.0360
65 H6 -1.5657 -1.8377 -1.9570 H 1 UNK 0.0436
66 H7 -2.9473 3.1377 -1.0274 H 1 UNK 0.0385
67 H8 -1.8820 1.1620 -0.0133 H 1 UNK 0.0629
68 H9 -3.4254 -0.3984 1.7270 H 1 UNK 0.0764
69 H10 1.8501 -1.1391 -2.8825 H 1 UNK 0.0234
70 H11 1.2670 0.5078 -2.9095 H 1 UNK 0.0234
71 H12 0.1802 -0.8099 -3.2776 H 1 UNK 0.0234
72 H13 2.8530 -1.1999 -2.1954 H 1 UNK 0.0939
73 H14 3.9580 -3.1951 -1.1275 H 1 UNK 0.0702
74 H15 -1.4113 1.2462 -1.3666 H 1 UNK 0.0236
75 H16 0.0436 1.3431 -2.3293 H 1 UNK 0.0236
76 H17 -1.2562 2.4805 -2.5936 H 1 UNK 0.0236
77 H18 0.1691 -4.4215 0.1023 H 1 UNK 0.0911
78 H19 -1.4674 -4.0049 0.1462 H 1 UNK 0.0238
79 H20 -1.2499 -4.2502 -1.5701 H 1 UNK 0.0238
80 H21 -2.7962 -3.7207 -0.9522 H 1 UNK 0.0238
81 H22 5.1371 -1.9796 0.6314 H 1 UNK 0.0879
82 H23 5.6026 -1.7318 -2.9316 H 1 UNK 0.2103
83 H24 4.8329 0.4745 0.1925 H 1 UNK 0.0596
84 H25 3.0423 -3.4808 -0.0010 H 1 UNK 0.0343
85 H26 2.0224 -3.8212 -1.3872 H 1 UNK 0.0343
86 H27 6.8975 -0.8735 -1.5468 H 1 UNK 0.0346
87 H28 7.0512 -0.5633 0.1610 H 1 UNK 0.0346
88 H29 5.9124 -4.0768 -0.1880 H 1 UNK 0.2031
89 H30 6.5641 1.5579 -2.0478 H 1 UNK 0.0255
90 H31 6.7886 1.9011 -0.3493 H 1 UNK 0.0255
91 H32 5.3600 2.4756 -1.1753 H 1 UNK 0.0255
92 H33 -3.0758 4.2032 1.7877 H 1 UNK 0.0237
93 H34 -4.4496 3.7582 0.8040 H 1 UNK 0.0237
94 H35 -3.4428 5.1084 0.3389 H 1 UNK 0.0237
95 H36 0.6937 -6.1730 1.5085 H 1 UNK 0.0621
96 H37 8.0741 -2.5319 -1.3731 H 1 UNK 0.0778
97 H38 6.8735 -3.4598 -2.2396 H 1 UNK 0.0778
98 H39 8.0218 -4.2699 -1.2012 H 1 UNK 0.0778
99 H40 7.8850 -2.2777 1.0340 H 1 UNK 0.0778
100 H41 7.8860 -4.0201 1.1644 H 1 UNK 0.0778
101 H42 6.5929 -3.0909 1.8838 H 1 UNK 0.0778
102 H43 -2.8652 2.2802 2.4179 H 1 UNK 0.2099
103 H44 3.6121 -5.4255 1.5925 H 1 UNK 0.0648
104 H45 2.4937 -5.4537 3.8373 H 1 UNK 0.0255
105 H46 1.8788 -7.0537 3.4982 H 1 UNK 0.0255
106 H47 0.7798 -5.7735 3.9523 H 1 UNK 0.0255
107 H48 2.3530 -7.8792 0.8835 H 1 UNK 0.2100
108 H49 0.9844 3.9292 1.3982 H 1 UNK 0.1042
109 H50 0.7739 5.5152 2.1249 H 1 UNK 0.1042
110 H51 2.6300 4.9494 -0.9210 H 1 UNK 0.0584
111 H52 2.7538 3.5024 0.0541 H 1 UNK 0.0584
112 H53 4.8598 5.6636 0.0495 H 1 UNK 0.0582
113 H54 4.9364 4.2629 -0.9890 H 1 UNK 0.0582
114 H55 6.9520 3.4301 1.8262 H 1 UNK 0.0524
115 H56 6.8061 5.0329 1.1460 H 1 UNK 0.0524
116 H57 6.9346 3.6451 0.0923 H 1 UNK 0.0524
117 H58 -5.9341 -0.1965 1.6665 H 1 UNK 0.0299
118 H59 -5.3609 -1.8555 1.5080 H 1 UNK 0.0299
119 H60 -6.2507 -0.0915 -0.7688 H 1 UNK 0.0231
120 H61 -7.1689 -1.4131 -0.0881 H 1 UNK 0.0231
121 H62 -5.6665 -1.7312 -0.9216 H 1 UNK 0.0231
122 H63 4.8219 -5.5318 -2.7958 H 1 UNK 0.0524
123 H64 3.5922 -4.3480 -2.4223 H 1 UNK 0.0524
124 H65 3.1337 -5.9797 -2.8473 H 1 UNK 0.0524
125 H66 0.6282 -6.2764 -0.4943 H 1 UNK 0.0258
126 H67 1.8358 -7.4650 -0.9211 H 1 UNK 0.0258
127 H68 1.4727 -6.1551 -2.0191 H 1 UNK 0.0258
128 H69 -4.7196 1.7812 2.0337 H 1 UNK 0.2104
129 H70 2.8160 1.3995 1.5195 H 1 UNK 0.2103
130 H71 -3.6439 0.6209 -1.7375 H 1 UNK 0.0259
131 H72 -4.3806 2.1832 -1.4734 H 1 UNK 0.0259
132 H73 -5.3314 0.7279 -1.2968 H 1 UNK 0.0259
133 H74 1.5929 1.7204 -2.3686 H 1 UNK 0.0258
134 H75 3.2795 1.4578 -1.9952 H 1 UNK 0.0258
135 H76 2.5340 2.9961 -1.6337 H 1 UNK 0.0258
@<TRIPOS>BOND
1 1 13 1
2 1 54 1
3 2 1 1
4 4 2 1
5 2 14 1
6 5 3 1
7 6 4 1
8 4 16 1
9 7 5 1
10 5 19 1
11 8 6 1
12 6 21 1
13 7 25 2
14 10 8 1
15 8 28 2
16 9 7 1
17 9 32 1
18 11 9 1
19 11 36 1
20 53 11 1
21 12 10 1
22 12 48 1
23 13 15 1
24 15 17 1
25 15 18 1
26 17 22 1
27 17 23 1
28 18 24 1
29 16 20 1
30 20 26 1
31 20 27 1
32 22 29 1
33 22 30 1
34 24 29 1
35 24 31 1
36 25 41 1
37 26 40 1
38 27 33 1
39 30 34 1
40 30 35 1
41 33 37 1
42 33 38 1
43 37 39 1
44 40 37 1
45 40 50 1
46 40 52 1
47 41 42 1
48 42 43 1
49 43 44 1
50 44 45 1
51 45 46 1
52 46 47 1
53 48 49 1
54 50 51 1
55 53 12 1
56 53 55 1
57 53 57 1
58 54 3 1
59 54 56 1
60 54 58 1
61 1 59 1
62 2 60 1
63 3 61 1
64 3 62 1
65 4 63 1
66 5 64 1
67 6 65 1
68 9 66 1
69 11 67 1
70 12 68 1
71 14 69 1
72 14 70 1
73 14 71 1
74 15 72 1
75 17 73 1
76 19 74 1
77 19 75 1
78 19 76 1
79 20 77 1
80 21 78 1
81 21 79 1
82 21 80 1
83 22 81 1
84 23 82 1
85 24 83 1
86 26 84 1
87 26 85 1
88 29 86 1
89 29 87 1
90 30 88 1
91 31 89 1
92 31 90 1
93 31 91 1
94 32 92 1
95 32 93 1
96 32 94 1
97 33 95 1
98 34 96 1
99 34 97 1
100 34 98 1
101 35 99 1
102 35 100 1
103 35 101 1
104 36 102 1
105 37 103 1
106 38 104 1
107 38 105 1
108 38 106 1
109 39 107 1
110 42 108 1
111 42 109 1
112 44 110 1
113 44 111 1
114 45 112 1
115 45 113 1
116 47 114 1
117 47 115 1
118 47 116 1
119 48 117 1
120 48 118 1
121 49 119 1
122 49 120 1
123 49 121 1
124 51 122 1
125 51 123 1
126 51 124 1
127 52 125 1
128 52 126 1
129 52 127 1
130 55 128 1
131 56 129 1
132 57 130 1
133 57 131 1
134 57 132 1
135 58 133 1
136 58 134 1
137 58 135 1
@<TRIPOS>MOLECULE
FDBD00642
29 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.4946 -2.3100 -0.2952 O.2 1 UNK -0.2861
2 O1 3.7886 -1.2526 0.4700 O.co2 1 UNK -0.5443
3 O2 4.0613 0.8674 -0.3778 O.co2 1 UNK -0.5443
4 N -0.0473 1.4067 0.2899 N.4 1 UNK -0.1818
5 N1 -2.2994 0.5282 0.1939 N.4 1 UNK -0.3057
6 C -0.9554 0.3262 0.1414 C.3 1 UNK 0.2941
7 C1 -0.4389 -0.9651 -0.0620 C.3 1 UNK 0.1126
8 C2 -0.6368 2.7231 0.4990 C.3 1 UNK 0.1498
9 C3 1.3131 1.1832 0.2345 C.3 1 UNK 0.1856
10 C4 1.9023 -0.0032 0.0458 C.3 1 UNK 0.1081
11 C5 1.0280 -1.1914 -0.1200 C.2 1 UNK 0.2085
12 C6 -1.3101 -2.0466 -0.2110 C.3 1 UNK -0.0413
13 C7 -3.1185 -0.5384 0.0463 C.3 1 UNK 0.0184
14 C8 -0.8821 3.4310 -0.8228 C.3 1 UNK -0.0049
15 C9 -2.6788 -1.8320 -0.1561 C.3 1 UNK -0.0417
16 C10 3.3637 -0.0606 0.0127 C.2 1 UNK 0.0811
17 C11 -4.5842 -0.2658 0.1114 C.3 1 UNK -0.0243
18 H -2.6678 1.4300 0.3361 H 1 UNK 0.1712
19 H1 0.0292 3.3135 1.0929 H 1 UNK 0.1028
20 H2 -1.5760 2.5989 0.9964 H 1 UNK 0.1028
21 H3 1.9300 2.0026 0.3486 H 1 UNK 0.1385
22 H4 -0.9381 -2.9975 -0.3607 H 1 UNK 0.0628
23 H5 0.0483 3.5637 -1.3344 H 1 UNK 0.0291
24 H6 -1.3272 4.3864 -0.6385 H 1 UNK 0.0291
25 H7 -1.5401 2.8415 -1.4264 H 1 UNK 0.0291
26 H8 -3.3461 -2.6120 -0.2628 H 1 UNK 0.0635
27 H9 -4.7458 0.7797 0.2718 H 1 UNK 0.0292
28 H10 -5.0148 -0.8212 0.9183 H 1 UNK 0.0292
29 H11 -5.0430 -0.5605 -0.8092 H 1 UNK 0.0292
@<TRIPOS>BOND
1 1 11 2
2 2 16 ar
3 3 16 ar
4 4 6 1
5 4 8 1
6 4 9 1
7 5 6 1
8 5 13 1
9 6 7 1
10 7 11 1
11 7 12 1
12 8 14 1
13 9 10 1
14 10 11 1
15 10 16 1
16 12 15 1
17 13 15 1
18 13 17 1
19 5 18 1
20 8 19 1
21 8 20 1
22 9 21 1
23 12 22 1
24 14 23 1
25 14 24 1
26 14 25 1
27 15 26 1
28 17 27 1
29 17 28 1
30 17 29 1
@<TRIPOS>MOLECULE
FDBD00643
22 22 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 3.3545 -0.0187 0.2822 N.3 1 UNK -0.2589
2 N1 4.2347 0.0116 -0.8405 N.3 1 UNK -0.2705
3 C 0.9643 0.0023 0.9374 C.3 1 UNK -0.0138
4 C1 -0.4414 0.0008 0.4389 C.ar 1 UNK -0.0461
5 C2 1.9824 0.0068 -0.2131 C.3 1 UNK 0.0144
6 C3 -1.1008 1.2082 0.2082 C.ar 1 UNK -0.0585
7 C4 -1.0967 -1.2079 0.2030 C.ar 1 UNK -0.0585
8 C5 -2.4153 1.2071 -0.2582 C.ar 1 UNK -0.0615
9 C6 -2.4113 -1.2089 -0.2636 C.ar 1 UNK -0.0615
10 C7 -3.0705 -0.0014 -0.4942 C.ar 1 UNK -0.0617
11 H 3.5228 0.7942 0.8749 H 1 UNK 0.1403
12 H1 4.0625 -0.8030 -1.4297 H 1 UNK 0.1368
13 H2 5.2013 -0.0023 -0.5152 H 1 UNK 0.1368
14 H3 1.1204 -0.8724 1.5336 H 1 UNK 0.0326
15 H4 1.1105 0.8931 1.5119 H 1 UNK 0.0326
16 H5 1.8183 -0.8555 -0.8251 H 1 UNK 0.0441
17 H6 1.8469 0.9068 -0.7757 H 1 UNK 0.0441
18 H7 -0.6160 2.1024 0.3826 H 1 UNK 0.0620
19 H8 -0.6090 -2.1012 0.3737 H 1 UNK 0.0620
20 H9 -2.9031 2.1004 -0.4287 H 1 UNK 0.0618
21 H10 -2.8962 -2.1030 -0.4382 H 1 UNK 0.0618
22 H11 -4.0430 -0.0022 -0.8394 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 2 1
2 1 5 1
3 3 4 1
4 3 5 1
5 4 6 ar
6 4 7 ar
7 6 8 ar
8 7 9 ar
9 8 10 ar
10 9 10 ar
11 1 11 1
12 2 12 1
13 2 13 1
14 3 14 1
15 3 15 1
16 5 16 1
17 5 17 1
18 6 18 1
19 7 19 1
20 8 20 1
21 9 21 1
22 10 22 1
@<TRIPOS>MOLECULE
FDBD00644
188 189 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -4.1527 -5.0965 1.3824 C.3 1 UNK -0.0650
2 C1 -3.0596 -4.0157 1.4802 C.3 1 UNK -0.0533
3 C2 -3.6212 -2.7592 2.1742 C.3 1 UNK -0.0441
4 C3 -3.9247 -3.0691 3.6521 C.3 1 UNK -0.0624
5 C4 -2.5944 -1.6137 2.0952 C.3 1 UNK -0.0505
6 C5 -2.3810 -1.2110 0.6245 C.3 1 UNK -0.0524
7 C6 -1.3828 -0.0423 0.5468 C.3 1 UNK -0.0448
8 C7 -1.0290 0.2067 -0.9305 C.3 1 UNK 0.0240
9 C8 -0.0345 1.3266 -1.0604 C.2 1 UNK 0.2136
10 O -0.3914 2.3579 -1.6049 O.2 1 UNK -0.2758
11 N 1.2210 1.1758 -0.5884 N.am 1 UNK -0.3038
12 C9 1.6206 -0.0545 0.0762 C.3 1 UNK 0.1041
13 C10 1.5422 -1.2607 -0.8810 C.3 1 UNK 0.0143
14 C11 1.5651 -2.5771 -0.0795 C.3 1 UNK -0.0332
15 N1 0.3556 -2.6778 0.7507 N.4 1 UNK 0.2186
16 C12 3.0279 0.0713 0.5885 C.2 1 UNK 0.2342
17 O1 3.7669 0.9356 0.1441 O.2 1 UNK -0.2738
18 N2 3.4003 -0.8086 1.5378 N.am 1 UNK -0.3003
19 C13 4.7725 -0.7812 2.0141 C.3 1 UNK 0.1252
20 C14 4.9095 -1.5510 3.3417 C.3 1 UNK 0.0792
21 C15 4.0826 -0.8510 4.4366 C.3 1 UNK -0.0367
22 O2 4.4459 -2.8948 3.1794 O.3 1 UNK -0.3897
23 C16 5.6847 -1.3723 0.9772 C.2 1 UNK 0.2365
24 O3 5.2498 -2.2019 0.1939 O.2 1 UNK -0.2737
25 N3 6.9580 -0.9312 0.9636 N.am 1 UNK -0.3022
26 C17 7.8620 -1.4556 -0.0444 C.3 1 UNK 0.1042
27 C18 7.4047 -1.0252 -1.4526 C.3 1 UNK 0.0143
28 C19 7.9278 -2.0271 -2.4994 C.3 1 UNK -0.0332
29 N4 7.2980 -3.3379 -2.2836 N.4 1 UNK 0.2186
30 C20 9.2752 -0.9970 0.1754 C.2 1 UNK 0.2341
31 O4 9.5247 -0.0928 0.9568 O.2 1 UNK -0.2738
32 N5 10.2059 -1.6513 -0.5452 N.am 1 UNK -0.3024
33 C21 11.6008 -1.2556 -0.4546 C.3 1 UNK 0.1008
34 C22 12.3291 -1.9092 -1.6442 C.3 1 UNK -0.0103
35 C23 11.9572 -1.1653 -2.9385 C.3 1 UNK 0.0138
36 N6 12.8839 -0.0665 -3.1315 N.am 1 UNK -0.3136
37 C24 12.5336 0.9431 -3.9497 C.2 1 UNK 0.2359
38 O5 11.4621 0.9955 -4.5329 O.2 1 UNK -0.2737
39 C25 13.5587 2.0323 -4.1162 C.3 1 UNK 0.1252
40 N7 13.8299 2.6539 -2.8339 N.am 1 UNK -0.3003
41 C26 15.0565 2.5228 -2.2946 C.2 1 UNK 0.2342
42 O6 15.9606 1.8847 -2.8104 O.2 1 UNK -0.2738
43 C27 15.2772 3.2299 -0.9888 C.3 1 UNK 0.1042
44 C28 14.6388 2.4301 0.1643 C.3 1 UNK 0.0143
45 C29 15.4740 1.1676 0.4531 C.3 1 UNK -0.0332
46 N8 15.4012 0.8481 1.8857 N.4 1 UNK 0.2186
47 N9 16.6945 3.4396 -0.7484 N.am 1 UNK -0.3023
48 C30 17.0784 4.3627 0.1547 C.2 1 UNK 0.2341
49 O7 16.3047 5.0758 0.7724 O.2 1 UNK -0.2738
50 C31 18.5548 4.4815 0.3994 C.3 1 UNK 0.1042
51 C32 19.2603 4.9518 -0.8867 C.3 1 UNK 0.0143
52 C33 18.9252 6.4296 -1.1603 C.3 1 UNK -0.0332
53 N10 19.5783 6.8530 -2.4070 N.4 1 UNK 0.2186
54 N11 19.0520 3.1597 0.7258 N.am 1 UNK -0.3023
55 C34 18.7765 2.6274 1.9322 C.2 1 UNK 0.2340
56 O8 18.1943 3.2181 2.8276 O.2 1 UNK -0.2738
57 C35 19.2244 1.2102 2.1277 C.3 1 UNK 0.0996
58 C36 20.7110 1.1307 1.7176 C.3 1 UNK -0.0236
59 C37 21.3651 -0.1854 2.1790 C.3 1 UNK -0.0446
60 C38 22.8173 -0.2422 1.6711 C.3 1 UNK -0.0626
61 C39 21.3566 -0.2687 3.7171 C.3 1 UNK -0.0626
62 N12 18.4073 0.4171 1.2287 N.am 1 UNK -0.3025
63 C40 18.3947 -0.9256 1.3260 C.2 1 UNK 0.2343
64 O9 18.9860 -1.5578 2.1856 O.2 1 UNK -0.2738
65 C41 17.6010 -1.6625 0.2823 C.3 1 UNK 0.1034
66 C42 17.7840 -1.1039 -1.1483 C.3 1 UNK -0.0007
67 C43 19.1182 -0.3836 -1.3268 C.ar 1 UNK -0.0451
68 C44 19.1342 0.9941 -1.5625 C.ar 1 UNK -0.0585
69 C45 20.3528 1.6737 -1.6338 C.ar 1 UNK -0.0615
70 C46 21.5526 0.9716 -1.4937 C.ar 1 UNK -0.0617
71 C47 21.5362 -0.4147 -1.3191 C.ar 1 UNK -0.0615
72 C48 20.3183 -1.0950 -1.2432 C.ar 1 UNK -0.0585
73 N13 16.1902 -1.6431 0.6212 N.am 1 UNK -0.3022
74 C49 15.7631 -2.2860 1.7264 C.2 1 UNK 0.2341
75 O10 16.5039 -2.8984 2.4788 O.2 1 UNK -0.2738
76 C50 14.2872 -2.2354 2.0125 C.3 1 UNK 0.1042
77 C51 13.7932 -3.6284 2.4576 C.3 1 UNK 0.0143
78 C52 13.9006 -4.6239 1.2866 C.3 1 UNK -0.0332
79 N14 13.3222 -5.9152 1.6834 N.4 1 UNK 0.2186
80 N15 13.5739 -1.7642 0.8368 N.am 1 UNK -0.3023
81 C53 12.2264 -1.7348 0.8257 C.2 1 UNK 0.2340
82 O11 11.5273 -2.0743 1.7672 O.2 1 UNK -0.2738
83 C54 13.1522 3.1230 -5.1291 C.3 1 UNK 0.0792
84 C55 13.0186 2.5245 -6.5421 C.3 1 UNK -0.0367
85 O12 11.9253 3.7440 -4.7356 O.3 1 UNK -0.3897
86 H -3.7541 -5.9643 0.8997 H 1 UNK 0.0230
87 H1 -4.9773 -4.7194 0.8142 H 1 UNK 0.0230
88 H2 -4.4861 -5.3566 2.3653 H 1 UNK 0.0230
89 H3 -2.7268 -3.7583 0.4964 H 1 UNK 0.0265
90 H4 -2.2396 -4.3963 2.0527 H 1 UNK 0.0265
91 H5 -4.5227 -2.4643 1.6791 H 1 UNK 0.0298
92 H6 -3.0231 -3.3639 4.1471 H 1 UNK 0.0232
93 H7 -4.6397 -3.8630 3.7105 H 1 UNK 0.0232
94 H8 -4.3222 -2.1956 4.1253 H 1 UNK 0.0232
95 H9 -1.6650 -1.9393 2.5136 H 1 UNK 0.0268
96 H10 -2.9593 -0.7712 2.6447 H 1 UNK 0.0268
97 H11 -3.3154 -0.9097 0.1990 H 1 UNK 0.0265
98 H12 -1.9917 -2.0465 0.0811 H 1 UNK 0.0265
99 H13 -0.4963 -0.2890 1.0928 H 1 UNK 0.0270
100 H14 -1.8184 0.8382 0.9709 H 1 UNK 0.0270
101 H15 -1.9190 0.4642 -1.4657 H 1 UNK 0.0358
102 H16 -0.5961 -0.6847 -1.3342 H 1 UNK 0.0358
103 H17 1.8727 1.9059 -0.6951 H 1 UNK 0.1495
104 H18 0.9458 -0.2173 0.8904 H 1 UNK 0.0596
105 H19 2.3787 -1.2380 -1.5478 H 1 UNK 0.0340
106 H20 0.6302 -1.2063 -1.4380 H 1 UNK 0.0340
107 H21 2.4301 -2.5943 0.5500 H 1 UNK 0.0814
108 H22 1.5962 -3.4031 -0.7590 H 1 UNK 0.0814
109 H23 0.3224 -1.8918 1.3999 H 1 UNK 0.1994
110 H24 0.3755 -3.5520 1.2759 H 1 UNK 0.1994
111 H25 -0.4701 -2.6595 0.1522 H 1 UNK 0.1994
112 H26 2.7554 -1.4574 1.9017 H 1 UNK 0.1496
113 H27 5.0499 0.2373 2.1888 H 1 UNK 0.0621
114 H28 5.9402 -1.5671 3.6285 H 1 UNK 0.0614
115 H29 3.0519 -0.8349 4.1497 H 1 UNK 0.0255
116 H30 4.4335 0.1520 4.5622 H 1 UNK 0.0255
117 H31 4.1879 -1.3838 5.3585 H 1 UNK 0.0255
118 H32 3.5115 -2.8853 2.9193 H 1 UNK 0.2099
119 H33 7.2682 -0.2684 1.6222 H 1 UNK 0.1495
120 H34 7.8375 -2.5222 0.0376 H 1 UNK 0.0596
121 H35 7.7906 -0.0510 -1.6692 H 1 UNK 0.0340
122 H36 6.3354 -1.0048 -1.4862 H 1 UNK 0.0340
123 H37 8.9892 -2.1216 -2.4029 H 1 UNK 0.0814
124 H38 7.6879 -1.6743 -3.4807 H 1 UNK 0.0814
125 H39 7.5263 -3.6749 -1.3483 H 1 UNK 0.1994
126 H40 7.6447 -4.0001 -2.9776 H 1 UNK 0.1994
127 H41 6.2861 -3.2481 -2.3751 H 1 UNK 0.1994
128 H42 9.9416 -2.3962 -1.1321 H 1 UNK 0.1495
129 H43 11.6757 -0.1884 -0.4724 H 1 UNK 0.0595
130 H44 12.0345 -2.9347 -1.7240 H 1 UNK 0.0303
131 H45 13.3867 -1.8551 -1.4908 H 1 UNK 0.0303
132 H46 10.9602 -0.7848 -2.8603 H 1 UNK 0.0463
133 H47 12.0116 -1.8359 -3.7705 H 1 UNK 0.0463
134 H48 13.7545 -0.0592 -2.6718 H 1 UNK 0.1487
135 H49 14.4340 1.5567 -4.5069 H 1 UNK 0.0621
136 H50 13.1290 3.1629 -2.3660 H 1 UNK 0.1496
137 H51 14.8067 4.1896 -1.0383 H 1 UNK 0.0596
138 H52 13.6454 2.1430 -0.1106 H 1 UNK 0.0340
139 H53 14.6091 3.0410 1.0423 H 1 UNK 0.0340
140 H54 16.4930 1.3438 0.1785 H 1 UNK 0.0814
141 H55 15.0877 0.3472 -0.1150 H 1 UNK 0.0814
142 H56 15.7693 1.6299 2.4276 H 1 UNK 0.1994
143 H57 15.9539 0.0123 2.0762 H 1 UNK 0.1994
144 H58 14.4298 0.6803 2.1477 H 1 UNK 0.1994
145 H59 17.3663 2.9135 -1.2395 H 1 UNK 0.1495
146 H60 18.7409 5.1809 1.1875 H 1 UNK 0.0596
147 H61 18.9296 4.3549 -1.7109 H 1 UNK 0.0340
148 H62 20.3183 4.8480 -0.7652 H 1 UNK 0.0340
149 H63 19.2780 7.0321 -0.3495 H 1 UNK 0.0814
150 H64 17.8656 6.5456 -1.2535 H 1 UNK 0.0814
151 H65 20.5882 6.7418 -2.3165 H 1 UNK 0.1994
152 H66 19.3591 7.8322 -2.5901 H 1 UNK 0.1994
153 H67 19.2409 6.2788 -3.1796 H 1 UNK 0.1994
154 H68 19.5867 2.6550 0.0711 H 1 UNK 0.1495
155 H69 19.1244 0.8656 3.1357 H 1 UNK 0.0594
156 H70 21.2361 1.9515 2.1598 H 1 UNK 0.0290
157 H71 20.7627 1.1698 0.6496 H 1 UNK 0.0290
158 H72 20.8111 -1.0096 1.7806 H 1 UNK 0.0296
159 H73 23.3678 0.5833 2.0716 H 1 UNK 0.0232
160 H74 22.8237 -0.1902 0.6024 H 1 UNK 0.0232
161 H75 23.2698 -1.1592 1.9863 H 1 UNK 0.0232
162 H76 21.9093 0.5532 4.1219 H 1 UNK 0.0232
163 H77 21.8070 -1.1885 4.0270 H 1 UNK 0.0232
164 H78 20.3476 -0.2287 4.0709 H 1 UNK 0.0232
165 H79 17.8589 0.8633 0.5436 H 1 UNK 0.1495
166 H80 17.9788 -2.6636 0.2794 H 1 UNK 0.0598
167 H81 16.9915 -0.4143 -1.3517 H 1 UNK 0.0336
168 H82 17.7676 -1.9319 -1.8259 H 1 UNK 0.0336
169 H83 18.2476 1.5082 -1.6836 H 1 UNK 0.0620
170 H84 20.3667 2.6937 -1.7899 H 1 UNK 0.0618
171 H85 22.4518 1.4773 -1.5192 H 1 UNK 0.0618
172 H86 22.4238 -0.9361 -1.2462 H 1 UNK 0.0618
173 H87 20.3049 -2.1202 -1.1257 H 1 UNK 0.0620
174 H88 15.5493 -1.1637 0.0479 H 1 UNK 0.1495
175 H89 14.0959 -1.5484 2.8102 H 1 UNK 0.0596
176 H90 12.7726 -3.5590 2.7713 H 1 UNK 0.0340
177 H91 14.3993 -3.9735 3.2690 H 1 UNK 0.0340
178 H92 14.9299 -4.7592 1.0274 H 1 UNK 0.0814
179 H93 13.3666 -4.2393 0.4429 H 1 UNK 0.0814
180 H94 13.8306 -6.2827 2.4877 H 1 UNK 0.1994
181 H95 13.3934 -6.5727 0.9068 H 1 UNK 0.1994
182 H96 12.3411 -5.7866 1.9311 H 1 UNK 0.1994
183 H97 14.0772 -1.4653 0.0452 H 1 UNK 0.1495
184 H98 13.9198 3.8683 -5.1451 H 1 UNK 0.0614
185 H99 12.2535 1.7765 -6.5417 H 1 UNK 0.0255
186 H100 13.9491 2.0828 -6.8318 H 1 UNK 0.0255
187 H101 12.7604 3.2985 -7.2343 H 1 UNK 0.0255
188 H102 11.2185 3.0800 -4.7163 H 1 UNK 0.2099
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 3 4 1
4 3 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 1
9 9 10 2
10 9 11 am
11 11 12 1
12 12 13 1
13 12 16 1
14 13 14 1
15 14 15 1
16 16 17 2
17 16 18 am
18 18 19 1
19 19 20 1
20 19 23 1
21 20 21 1
22 20 22 1
23 23 24 2
24 23 25 am
25 25 26 1
26 26 27 1
27 26 30 1
28 27 28 1
29 28 29 1
30 30 31 2
31 30 32 am
32 32 33 1
33 33 34 1
34 33 81 1
35 34 35 1
36 35 36 1
37 36 37 am
38 37 38 2
39 37 39 1
40 39 40 1
41 39 83 1
42 40 41 am
43 41 42 2
44 41 43 1
45 43 44 1
46 43 47 1
47 44 45 1
48 45 46 1
49 47 48 am
50 48 49 2
51 48 50 1
52 50 51 1
53 50 54 1
54 51 52 1
55 52 53 1
56 54 55 am
57 55 56 2
58 55 57 1
59 57 58 1
60 57 62 1
61 58 59 1
62 59 60 1
63 59 61 1
64 62 63 am
65 63 64 2
66 63 65 1
67 65 66 1
68 65 73 1
69 66 67 1
70 67 68 ar
71 67 72 ar
72 68 69 ar
73 69 70 ar
74 70 71 ar
75 71 72 ar
76 73 74 am
77 74 75 2
78 74 76 1
79 76 77 1
80 76 80 1
81 77 78 1
82 78 79 1
83 80 81 am
84 81 82 2
85 83 84 1
86 83 85 1
87 1 86 1
88 1 87 1
89 1 88 1
90 2 89 1
91 2 90 1
92 3 91 1
93 4 92 1
94 4 93 1
95 4 94 1
96 5 95 1
97 5 96 1
98 6 97 1
99 6 98 1
100 7 99 1
101 7 100 1
102 8 101 1
103 8 102 1
104 11 103 1
105 12 104 1
106 13 105 1
107 13 106 1
108 14 107 1
109 14 108 1
110 15 109 1
111 15 110 1
112 15 111 1
113 18 112 1
114 19 113 1
115 20 114 1
116 21 115 1
117 21 116 1
118 21 117 1
119 22 118 1
120 25 119 1
121 26 120 1
122 27 121 1
123 27 122 1
124 28 123 1
125 28 124 1
126 29 125 1
127 29 126 1
128 29 127 1
129 32 128 1
130 33 129 1
131 34 130 1
132 34 131 1
133 35 132 1
134 35 133 1
135 36 134 1
136 39 135 1
137 40 136 1
138 43 137 1
139 44 138 1
140 44 139 1
141 45 140 1
142 45 141 1
143 46 142 1
144 46 143 1
145 46 144 1
146 47 145 1
147 50 146 1
148 51 147 1
149 51 148 1
150 52 149 1
151 52 150 1
152 53 151 1
153 53 152 1
154 53 153 1
155 54 154 1
156 57 155 1
157 58 156 1
158 58 157 1
159 59 158 1
160 60 159 1
161 60 160 1
162 60 161 1
163 61 162 1
164 61 163 1
165 61 164 1
166 62 165 1
167 65 166 1
168 66 167 1
169 66 168 1
170 68 169 1
171 69 170 1
172 70 171 1
173 71 172 1
174 72 173 1
175 73 174 1
176 76 175 1
177 77 176 1
178 77 177 1
179 78 178 1
180 78 179 1
181 79 180 1
182 79 181 1
183 79 182 1
184 80 183 1
185 83 184 1
186 84 185 1
187 84 186 1
188 84 187 1
189 85 188 1
@<TRIPOS>MOLECULE
FDBD00645
57 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6271 0.8245 0.9147 O.3 1 UNK -0.4586
2 O1 3.9773 -0.6459 -0.7646 O.3 1 UNK -0.4554
3 O2 0.2010 0.3572 -1.1907 O.2 1 UNK -0.2498
4 N -4.0597 0.1613 -0.3161 N.4 1 UNK 0.2470
5 C -4.9247 -1.1030 -0.4092 C.3 1 UNK -0.0247
6 C1 -4.8239 1.2030 0.5122 C.3 1 UNK -0.0247
7 C2 -2.7458 -0.1438 0.3042 C.3 1 UNK 0.0052
8 C3 -3.8761 0.7195 -1.7339 C.3 1 UNK -0.0407
9 C4 -4.2098 -2.1121 -1.2934 C.3 1 UNK -0.0218
10 C5 -6.2869 -0.7155 -0.9620 C.3 1 UNK -0.0218
11 C6 -4.0087 2.4859 0.5436 C.3 1 UNK -0.0218
12 C7 -5.0587 0.6354 1.9028 C.3 1 UNK -0.0218
13 C8 -1.9090 1.1195 0.3509 C.3 1 UNK 0.1321
14 C9 1.6174 0.1798 0.7508 C.3 1 UNK 0.1131
15 C10 0.3348 0.4558 0.0215 C.2 1 UNK 0.3194
16 C11 2.0233 -1.2592 0.5654 C.ar 1 UNK 0.0131
17 C12 2.6891 1.1364 0.2970 C.ar 1 UNK 0.0131
18 C13 3.1574 -1.5858 -0.1856 C.ar 1 UNK 0.1327
19 C14 3.7864 0.6763 -0.4384 C.ar 1 UNK 0.1327
20 C15 1.2611 -2.2932 1.1294 C.ar 1 UNK -0.0540
21 C16 2.5946 2.5049 0.5915 C.ar 1 UNK -0.0540
22 C17 3.5160 -2.9222 -0.3835 C.ar 1 UNK -0.0190
23 C18 4.7652 1.5686 -0.8850 C.ar 1 UNK -0.0190
24 C19 1.6235 -3.6270 0.9372 C.ar 1 UNK -0.0612
25 C20 3.5754 3.3943 0.1512 C.ar 1 UNK -0.0612
26 C21 2.7489 -3.9411 0.1787 C.ar 1 UNK -0.0583
27 C22 4.6590 2.9264 -0.5887 C.ar 1 UNK -0.0583
28 H -5.0742 -1.5529 0.5500 H 1 UNK 0.0846
29 H1 -5.7778 1.4289 0.0832 H 1 UNK 0.0846
30 H2 -2.2400 -0.8864 -0.2768 H 1 UNK 0.0849
31 H3 -2.8951 -0.5121 1.2977 H 1 UNK 0.0849
32 H4 -4.8342 0.9317 -2.1605 H 1 UNK 0.0778
33 H5 -3.3685 -0.0027 -2.3386 H 1 UNK 0.0778
34 H6 -3.2977 1.6187 -1.6911 H 1 UNK 0.0778
35 H7 -4.0475 -1.6862 -2.2615 H 1 UNK 0.0284
36 H8 -4.8104 -2.9927 -1.3873 H 1 UNK 0.0284
37 H9 -3.2684 -2.3677 -0.8538 H 1 UNK 0.0284
38 H10 -6.1657 -0.2619 -1.9235 H 1 UNK 0.0284
39 H11 -6.7574 -0.0217 -0.2971 H 1 UNK 0.0284
40 H12 -6.8963 -1.5902 -1.0545 H 1 UNK 0.0284
41 H13 -3.0474 2.2873 0.9694 H 1 UNK 0.0284
42 H14 -4.5172 3.2172 1.1365 H 1 UNK 0.0284
43 H15 -3.8878 2.8561 -0.4530 H 1 UNK 0.0284
44 H16 -4.1181 0.4003 2.3556 H 1 UNK 0.0284
45 H17 -5.6514 -0.2525 1.8302 H 1 UNK 0.0284
46 H18 -5.5718 1.3588 2.5014 H 1 UNK 0.0284
47 H19 -1.7829 1.5002 -0.6411 H 1 UNK 0.0752
48 H20 -2.4033 1.8515 0.9548 H 1 UNK 0.0752
49 H21 1.4719 0.3368 1.7992 H 1 UNK 0.0514
50 H22 0.4257 -2.0656 1.6909 H 1 UNK 0.0622
51 H23 1.7931 2.8566 1.1383 H 1 UNK 0.0622
52 H24 4.3493 -3.1546 -0.9462 H 1 UNK 0.0654
53 H25 5.5670 1.2219 -1.4345 H 1 UNK 0.0654
54 H26 1.0576 -4.3809 1.3571 H 1 UNK 0.0618
55 H27 3.4980 4.3990 0.3737 H 1 UNK 0.0618
56 H28 3.0145 -4.9277 0.0331 H 1 UNK 0.0619
57 H29 5.3827 3.5847 -0.9172 H 1 UNK 0.0619
@<TRIPOS>BOND
1 1 13 1
2 1 15 1
3 2 18 1
4 2 19 1
5 3 15 2
6 4 5 1
7 4 6 1
8 4 7 1
9 4 8 1
10 5 9 1
11 5 10 1
12 6 11 1
13 6 12 1
14 7 13 1
15 14 15 1
16 14 16 1
17 14 17 1
18 16 18 ar
19 16 20 ar
20 17 19 ar
21 17 21 ar
22 18 22 ar
23 19 23 ar
24 20 24 ar
25 21 25 ar
26 22 26 ar
27 23 27 ar
28 24 26 ar
29 25 27 ar
30 5 28 1
31 6 29 1
32 7 30 1
33 7 31 1
34 8 32 1
35 8 33 1
36 8 34 1
37 9 35 1
38 9 36 1
39 9 37 1
40 10 38 1
41 10 39 1
42 10 40 1
43 11 41 1
44 11 42 1
45 11 43 1
46 12 44 1
47 12 45 1
48 12 46 1
49 13 47 1
50 13 48 1
51 14 49 1
52 20 50 1
53 21 51 1
54 22 52 1
55 23 53 1
56 24 54 1
57 25 55 1
58 26 56 1
59 27 57 1
@<TRIPOS>MOLECULE
FDBD00646
44 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.0614 1.1501 0.2674 O.3 1 UNK -0.3912
2 O1 -5.8575 0.1485 0.4388 O.3 1 UNK -0.5068
3 C 2.6642 0.5840 0.1481 C.3 1 UNK -0.0030
4 C1 1.9839 -0.6954 -0.3789 C.3 1 UNK -0.0298
5 C2 0.5151 -0.7803 0.0353 C.3 1 UNK -0.0305
6 C3 -0.2462 0.4358 -0.5745 C.3 1 UNK -0.0125
7 C4 4.0948 0.3353 -0.3668 C.3 1 UNK 0.0609
8 C5 1.9554 1.7926 -0.4751 C.3 1 UNK -0.0445
9 C6 2.9440 -1.8059 0.0383 C.3 1 UNK -0.0470
10 C7 0.4403 1.7758 -0.1954 C.3 1 UNK -0.0454
11 C8 4.3365 -1.1612 -0.0876 C.3 1 UNK -0.0261
12 C9 -0.1545 -2.0728 -0.4353 C.3 1 UNK -0.0454
13 C10 2.6653 0.7312 1.6914 C.3 1 UNK -0.0569
14 C11 -1.7395 0.3642 -0.2672 C.ar 1 UNK -0.0406
15 C12 -1.5687 -2.1589 0.1309 C.3 1 UNK -0.0270
16 C13 -2.3535 -0.8743 0.0218 C.ar 1 UNK -0.0405
17 C14 -2.5552 1.5065 -0.3511 C.ar 1 UNK -0.0546
18 C15 -3.7366 -0.9297 0.2693 C.ar 1 UNK -0.0167
19 C16 -3.9294 1.4358 -0.1121 C.ar 1 UNK -0.0199
20 C17 -4.5198 0.2188 0.2029 C.ar 1 UNK 0.1171
21 H 4.8783 2.0820 0.0702 H 1 UNK 0.2098
22 H1 -6.2532 -0.6739 0.6511 H 1 UNK 0.2921
23 H2 1.8530 -0.7511 -1.4394 H 1 UNK 0.0310
24 H3 0.4766 -0.7701 1.1046 H 1 UNK 0.0310
25 H4 -0.1851 0.3898 -1.6418 H 1 UNK 0.0352
26 H5 4.1898 0.5861 -1.4026 H 1 UNK 0.0599
27 H6 2.1122 1.7780 -1.5335 H 1 UNK 0.0272
28 H7 2.3641 2.6793 -0.0374 H 1 UNK 0.0272
29 H8 2.8554 -2.6500 -0.6133 H 1 UNK 0.0269
30 H9 2.7471 -2.1716 1.0244 H 1 UNK 0.0269
31 H10 0.2870 1.9510 0.8490 H 1 UNK 0.0271
32 H11 0.0000 2.5375 -0.8043 H 1 UNK 0.0271
33 H12 4.8859 -1.2846 0.8223 H 1 UNK 0.0290
34 H13 4.9072 -1.6163 -0.8700 H 1 UNK 0.0290
35 H14 0.4157 -2.9121 -0.0957 H 1 UNK 0.0271
36 H15 -0.2014 -2.0771 -1.5043 H 1 UNK 0.0271
37 H16 3.1593 -0.1107 2.1296 H 1 UNK 0.0236
38 H17 1.6568 0.7774 2.0460 H 1 UNK 0.0236
39 H18 3.1806 1.6286 1.9637 H 1 UNK 0.0236
40 H19 -1.5013 -2.4251 1.1651 H 1 UNK 0.0313
41 H20 -2.0905 -2.8904 -0.4500 H 1 UNK 0.0313
42 H21 -2.1301 2.4149 -0.5941 H 1 UNK 0.0622
43 H22 -4.1765 -1.8335 0.5032 H 1 UNK 0.0657
44 H23 -4.5070 2.2891 -0.1696 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 7 1
2 2 20 1
3 3 4 1
4 3 7 1
5 3 8 1
6 3 13 1
7 4 5 1
8 4 9 1
9 5 6 1
10 5 12 1
11 6 10 1
12 6 14 1
13 7 11 1
14 8 10 1
15 9 11 1
16 12 15 1
17 14 16 ar
18 14 17 ar
19 15 16 1
20 16 18 ar
21 17 19 ar
22 18 20 ar
23 19 20 ar
24 1 21 1
25 2 22 1
26 4 23 1
27 5 24 1
28 6 25 1
29 7 26 1
30 8 27 1
31 8 28 1
32 9 29 1
33 9 30 1
34 10 31 1
35 10 32 1
36 11 33 1
37 11 34 1
38 12 35 1
39 12 36 1
40 13 37 1
41 13 38 1
42 13 39 1
43 15 40 1
44 15 41 1
45 17 42 1
46 18 43 1
47 19 44 1
@<TRIPOS>MOLECULE
FDBD00647
32 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.6687 2.2790 -0.1329 O.co2 1 UNK -0.5446
2 O1 1.6167 2.2850 -1.0887 O.co2 1 UNK -0.5446
3 N 0.0318 0.3523 0.1656 N.pl3 1 UNK -0.3138
4 C -2.3804 0.6045 0.4483 C.ar 1 UNK -0.0264
5 C1 -1.2848 -0.0574 -0.1133 C.ar 1 UNK 0.0345
6 C2 -3.6783 0.1814 0.1612 C.ar 1 UNK -0.0458
7 C3 1.2565 -0.3487 0.2338 C.ar 1 UNK 0.0403
8 C4 -1.4977 -1.1458 -0.9640 C.ar 1 UNK -0.0403
9 C5 -3.8857 -0.9053 -0.6885 C.ar 1 UNK -0.0585
10 C6 -2.1623 1.7720 1.3587 C.3 1 UNK -0.0377
11 C7 -2.7955 -1.5687 -1.2512 C.ar 1 UNK -0.0597
12 C8 2.4607 0.2809 -0.0817 C.ar 1 UNK 0.0184
13 C9 -4.8633 0.8752 0.7488 C.3 1 UNK -0.0394
14 C10 1.2510 -1.6881 0.6234 C.ar 1 UNK -0.0399
15 C11 3.6592 -0.4290 -0.0075 C.ar 1 UNK -0.0511
16 C12 2.4496 -2.3979 0.6976 C.ar 1 UNK -0.0600
17 C13 3.6534 -1.7684 0.3822 C.ar 1 UNK -0.0610
18 C14 2.5005 1.6789 -0.4920 C.2 1 UNK 0.0734
19 H 0.1162 1.3158 0.3491 H 1 UNK 0.1522
20 H1 -0.6922 -1.6381 -1.3809 H 1 UNK 0.0636
21 H2 -4.8459 -1.2184 -0.9008 H 1 UNK 0.0620
22 H3 -1.1127 1.9517 1.4631 H 1 UNK 0.0278
23 H4 -2.5850 1.5597 2.3185 H 1 UNK 0.0278
24 H5 -2.6333 2.6394 0.9455 H 1 UNK 0.0278
25 H6 -2.9490 -2.3724 -1.8800 H 1 UNK 0.0618
26 H7 -4.5328 1.6798 1.3719 H 1 UNK 0.0278
27 H8 -5.4295 0.1807 1.3335 H 1 UNK 0.0278
28 H9 -5.4765 1.2621 -0.0381 H 1 UNK 0.0278
29 H10 0.3602 -2.1539 0.8568 H 1 UNK 0.0636
30 H11 4.5501 0.0367 -0.2409 H 1 UNK 0.0625
31 H12 2.4455 -3.3888 0.9859 H 1 UNK 0.0618
32 H13 4.5401 -2.2936 0.4371 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 18 ar
2 2 18 ar
3 3 5 1
4 3 7 1
5 4 5 ar
6 4 6 ar
7 4 10 1
8 5 8 ar
9 6 9 ar
10 6 13 1
11 7 12 ar
12 7 14 ar
13 8 11 ar
14 9 11 ar
15 12 15 ar
16 12 18 1
17 14 16 ar
18 15 17 ar
19 16 17 ar
20 3 19 1
21 8 20 1
22 9 21 1
23 10 22 1
24 10 23 1
25 10 24 1
26 11 25 1
27 13 26 1
28 13 27 1
29 13 28 1
30 14 29 1
31 15 30 1
32 16 31 1
33 17 32 1
@<TRIPOS>MOLECULE
FDBD00648
52 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.3721 -2.2067 0.0453 O.3 1 UNK -0.3817
2 O1 0.1767 0.8358 1.6786 O.2 1 UNK -0.2754
3 O2 2.7190 1.2509 -1.2654 O.2 1 UNK -0.2738
4 O3 -3.7290 -1.1851 -1.4006 O.2 1 UNK -0.2709
5 O4 -5.8290 -1.3925 0.2879 O.3 1 UNK -0.2951
6 N 0.9079 -0.4225 -0.1257 N.am 1 UNK -0.3032
7 N1 3.8944 1.2220 0.7306 N.am 1 UNK -0.3168
8 N2 -4.5163 -1.2921 0.7674 N.am 1 UNK -0.1953
9 C 2.9498 -1.8658 -0.1596 C.3 1 UNK -0.0108
10 C1 2.2784 -0.5415 0.3109 C.3 1 UNK 0.1042
11 C2 -1.4309 0.2260 -0.0376 C.3 1 UNK 0.0703
12 C3 -2.2500 1.4922 0.2960 C.3 1 UNK -0.0367
13 C4 -1.9357 2.7176 -0.5911 C.3 1 UNK -0.0459
14 C5 -0.0435 0.2694 0.6101 C.2 1 UNK 0.2197
15 C6 4.3917 -2.0083 0.3647 C.3 1 UNK -0.0579
16 C7 2.9797 -1.9411 -1.6991 C.3 1 UNK -0.0579
17 C8 2.1266 -3.0691 0.3507 C.3 1 UNK -0.0579
18 C9 -2.1391 -1.0722 0.4177 C.3 1 UNK 0.1438
19 C10 2.9749 0.7270 -0.1822 C.2 1 UNK 0.2336
20 C11 -0.4590 3.0953 -0.4399 C.3 1 UNK -0.0626
21 C12 -2.8097 3.9265 -0.2520 C.3 1 UNK -0.0626
22 C13 -3.5340 -1.1919 -0.1870 C.2 1 UNK 0.2648
23 C14 4.6493 2.4264 0.4803 C.3 1 UNK 0.0001
24 H -0.4834 -2.1358 0.4274 H 1 UNK 0.2105
25 H1 -6.4425 -1.4580 1.0364 H 1 UNK 0.2414
26 H2 0.6394 -0.8459 -0.9730 H 1 UNK 0.1495
27 H3 4.0365 0.7368 1.5754 H 1 UNK 0.1484
28 H4 -4.3106 -1.2933 1.7302 H 1 UNK 0.1823
29 H5 2.3507 -0.6126 1.3761 H 1 UNK 0.0600
30 H6 -1.3369 0.2156 -1.1034 H 1 UNK 0.0425
31 H7 -2.0528 1.7581 1.3135 H 1 UNK 0.0276
32 H8 -3.2753 1.2445 0.1164 H 1 UNK 0.0276
33 H9 -2.1498 2.4420 -1.6026 H 1 UNK 0.0296
34 H10 4.9793 -1.1826 0.0214 H 1 UNK 0.0236
35 H11 4.8144 -2.9220 0.0022 H 1 UNK 0.0236
36 H12 4.3827 -2.0193 1.4346 H 1 UNK 0.0236
37 H13 3.5444 -1.1185 -2.0855 H 1 UNK 0.0236
38 H14 1.9800 -1.8967 -2.0779 H 1 UNK 0.0236
39 H15 3.4355 -2.8604 -2.0024 H 1 UNK 0.0236
40 H16 2.0864 -3.0461 1.4197 H 1 UNK 0.0236
41 H17 2.5893 -3.9792 0.0306 H 1 UNK 0.0236
42 H18 1.1338 -3.0155 -0.0448 H 1 UNK 0.0236
43 H19 -2.2324 -1.0287 1.4827 H 1 UNK 0.0698
44 H20 -0.2628 3.3677 0.5761 H 1 UNK 0.0232
45 H21 -0.2350 3.9225 -1.0806 H 1 UNK 0.0232
46 H22 0.1523 2.2595 -0.7095 H 1 UNK 0.0232
47 H23 -2.6215 4.2311 0.7563 H 1 UNK 0.0232
48 H24 -3.8410 3.6620 -0.3581 H 1 UNK 0.0232
49 H25 -2.5779 4.7320 -0.9170 H 1 UNK 0.0232
50 H26 4.3771 2.8261 -0.4742 H 1 UNK 0.0426
51 H27 5.6950 2.1998 0.4870 H 1 UNK 0.0426
52 H28 4.4355 3.1462 1.2425 H 1 UNK 0.0426
@<TRIPOS>BOND
1 1 18 1
2 2 14 2
3 3 19 2
4 4 22 2
5 5 8 1
6 6 10 1
7 6 14 am
8 7 19 am
9 7 23 1
10 8 22 am
11 9 10 1
12 9 15 1
13 9 16 1
14 9 17 1
15 10 19 1
16 11 12 1
17 11 14 1
18 11 18 1
19 12 13 1
20 13 20 1
21 13 21 1
22 18 22 1
23 1 24 1
24 5 25 1
25 6 26 1
26 7 27 1
27 8 28 1
28 10 29 1
29 11 30 1
30 12 31 1
31 12 32 1
32 13 33 1
33 15 34 1
34 15 35 1
35 15 36 1
36 16 37 1
37 16 38 1
38 16 39 1
39 17 40 1
40 17 41 1
41 17 42 1
42 18 43 1
43 20 44 1
44 20 45 1
45 20 46 1
46 21 47 1
47 21 48 1
48 21 49 1
49 23 50 1
50 23 51 1
51 23 52 1
@<TRIPOS>MOLECULE
FDBD00649
29 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.5840 0.3522 0.0637 O.3 1 UNK -0.3196
2 O1 -3.7999 0.9358 -0.9813 O.2 1 UNK -0.2650
3 O2 4.2188 -1.4320 -1.3409 O.3 1 UNK -0.3927
4 N 0.4335 0.9970 0.6027 N.ar 1 UNK -0.0989
5 N1 -0.6945 -1.1578 0.5860 N.ar 1 UNK -0.1176
6 N2 -1.2428 2.2145 -0.2604 N.ar 1 UNK -0.2933
7 N3 -2.9368 -1.0947 -0.2715 N.ar 1 UNK -0.2536
8 N4 -1.9471 -3.0975 0.4806 N.pl3 1 UNK -0.2897
9 C -0.6018 0.1571 0.3712 C.ar 1 UNK 0.4821
10 C1 1.7296 0.6821 1.1503 C.3 1 UNK 0.2632
11 C2 -1.6158 0.9044 -0.1528 C.ar 1 UNK 0.2530
12 C3 -0.0043 2.2397 0.2026 C.ar 1 UNK 0.2536
13 C4 -2.8759 0.2839 -0.5102 C.ar 1 UNK 0.2913
14 C5 -1.9089 -1.7472 0.2401 C.ar 1 UNK 0.3555
15 C6 3.8997 0.0529 0.5095 C.3 1 UNK 0.0771
16 C7 4.7623 -0.2903 -0.6896 C.3 1 UNK 0.0678
17 H 4.7662 -1.6570 -2.1094 H 1 UNK 0.2095
18 H1 0.0496 -1.6788 0.9655 H 1 UNK 0.4627
19 H2 -1.7749 2.9681 -0.6043 H 1 UNK 0.1714
20 H3 -3.7613 -1.5866 -0.4892 H 1 UNK 0.1760
21 H4 -1.1619 -3.5518 0.8631 H 1 UNK 0.1493
22 H5 -2.7597 -3.6121 0.2707 H 1 UNK 0.1493
23 H6 2.1189 1.5281 1.6773 H 1 UNK 0.1378
24 H7 1.6600 -0.1358 1.8366 H 1 UNK 0.1378
25 H8 0.5700 3.0953 0.2579 H 1 UNK 0.1601
26 H9 3.8702 -0.7803 1.1802 H 1 UNK 0.0585
27 H10 4.3098 0.8999 1.0187 H 1 UNK 0.0585
28 H11 4.7776 0.5365 -1.3687 H 1 UNK 0.0580
29 H12 5.7611 -0.4996 -0.3678 H 1 UNK 0.0580
@<TRIPOS>BOND
1 1 10 1
2 1 15 1
3 2 13 2
4 3 16 1
5 4 9 ar
6 4 10 1
7 4 12 ar
8 5 9 ar
9 5 14 ar
10 6 11 ar
11 6 12 ar
12 7 13 ar
13 7 14 ar
14 8 14 1
15 9 11 ar
16 11 13 ar
17 15 16 1
18 3 17 1
19 5 18 1
20 6 19 1
21 7 20 1
22 8 21 1
23 8 22 1
24 10 23 1
25 10 24 1
26 12 25 1
27 15 26 1
28 15 27 1
29 16 28 1
30 16 29 1
@<TRIPOS>MOLECULE
FDBD00650
30 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.6881 -0.1815 -0.2526 O.3 1 UNK -0.4951
2 O1 5.0783 0.7631 -0.4703 O.co2 1 UNK -0.5492
3 O2 3.0804 1.2333 -1.4314 O.co2 1 UNK -0.5492
4 C 3.1415 -0.3998 0.3840 C.3 1 UNK 0.0208
5 C1 1.6726 -0.5832 0.2040 C.ar 1 UNK -0.0385
6 C2 -0.5809 0.3324 0.2498 C.ar 1 UNK -0.0174
7 C3 -1.0939 -0.9290 -0.1355 C.ar 1 UNK -0.0144
8 C4 0.8050 0.4888 0.4154 C.ar 1 UNK -0.0502
9 C5 1.1681 -1.8237 -0.1750 C.ar 1 UNK -0.0574
10 C6 -0.2060 -1.9969 -0.3440 C.ar 1 UNK -0.0536
11 C7 3.5460 -0.0026 1.8183 C.3 1 UNK -0.0532
12 C8 -1.4687 1.4004 0.4582 C.ar 1 UNK -0.0506
13 C9 -2.4796 -1.0854 -0.3012 C.ar 1 UNK -0.0122
14 C10 -3.3472 -0.0133 -0.0899 C.ar 1 UNK 0.1207
15 C11 3.7333 0.6153 -0.6004 C.2 1 UNK 0.0489
16 C12 -2.8427 1.2271 0.2891 C.ar 1 UNK -0.0194
17 C13 -5.5181 0.9551 -0.0185 C.3 1 UNK 0.0788
18 H 3.5504 -1.3675 0.1811 H 1 UNK 0.0406
19 H1 1.1855 1.4060 0.6963 H 1 UNK 0.0627
20 H2 1.8108 -2.6159 -0.3311 H 1 UNK 0.0621
21 H3 -0.5737 -2.9193 -0.6251 H 1 UNK 0.0624
22 H4 3.1482 0.9642 2.0463 H 1 UNK 0.0239
23 H5 4.6130 0.0240 1.8935 H 1 UNK 0.0239
24 H6 3.1575 -0.7204 2.5102 H 1 UNK 0.0239
25 H7 -1.1010 2.3228 0.7393 H 1 UNK 0.0625
26 H8 -2.8601 -2.0026 -0.5821 H 1 UNK 0.0660
27 H9 -3.4854 2.0193 0.4452 H 1 UNK 0.0654
28 H10 -6.5417 0.6886 -0.1800 H 1 UNK 0.0660
29 H11 -5.2440 1.7414 -0.6905 H 1 UNK 0.0660
30 H12 -5.3911 1.2878 0.9905 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 14 1
2 1 17 1
3 2 15 ar
4 3 15 ar
5 4 5 1
6 4 11 1
7 4 15 1
8 5 8 ar
9 5 9 ar
10 6 7 ar
11 6 8 ar
12 6 12 ar
13 7 10 ar
14 7 13 ar
15 9 10 ar
16 12 16 ar
17 13 14 ar
18 14 16 ar
19 4 18 1
20 8 19 1
21 9 20 1
22 10 21 1
23 11 22 1
24 11 23 1
25 11 24 1
26 12 25 1
27 13 26 1
28 16 27 1
29 17 28 1
30 17 29 1
31 17 30 1
@<TRIPOS>MOLECULE
FDBD00651
48 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 15.1305 -1.0090 0.7031 O.co2 1 UNK -0.2403
2 C 15.1065 -0.0414 -0.1030 C.2 1 UNK 0.3997
3 C1 14.8941 1.3344 0.4602 C.3 1 UNK 0.0719
4 H 15.7972 1.8952 0.3381 H 1 UNK 0.0934
5 H1 14.6399 1.2526 1.4963 H 1 UNK 0.0934
6 N 13.8094 2.0341 -0.2474 N.4 1 UNK 0.2507
7 H2 13.9556 1.9364 -1.2521 H 1 UNK 0.2044
8 C2 12.5059 1.4554 0.1095 C.3 1 UNK 0.0100
9 H3 12.5520 1.0531 1.0999 H 1 UNK 0.0868
10 H4 11.7544 2.2160 0.0696 H 1 UNK 0.0868
11 C3 12.1557 0.3342 -0.8860 C.3 1 UNK 0.0104
12 H5 13.0552 -0.1388 -1.2208 H 1 UNK 0.0868
13 H6 11.6380 0.7509 -1.7246 H 1 UNK 0.0868
14 N1 11.2974 -0.6588 -0.2246 N.4 1 UNK 0.2550
15 H7 11.5639 -0.7411 0.7565 H 1 UNK 0.2047
16 C4 9.8945 -0.2272 -0.3105 C.3 1 UNK 0.0722
17 H8 9.8325 0.8194 -0.0968 H 1 UNK 0.0934
18 H9 9.5243 -0.4157 -1.2966 H 1 UNK 0.0934
19 C5 9.0684 -0.9872 0.6860 C.2 1 UNK 0.3997
20 O1 9.1552 -0.6583 1.8991 O.co2 1 UNK -0.2403
21 O2 8.3310 -1.9143 0.2573 O.co2 1 UNK -0.2403
22 C6 11.4616 -1.9667 -0.8767 C.3 1 UNK 0.0722
23 H10 10.6511 -2.6069 -0.5973 H 1 UNK 0.0934
24 H11 11.4663 -1.8368 -1.9388 H 1 UNK 0.0934
25 C7 12.7581 -2.5869 -0.4438 C.2 1 UNK 0.3997
26 O3 12.8688 -2.9480 0.7582 O.co2 1 UNK -0.2403
27 O4 13.6689 -2.7130 -1.3049 O.co2 1 UNK -0.2403
28 C8 13.8186 3.4517 0.1385 C.3 1 UNK 0.0100
29 H12 12.8539 3.8757 -0.0470 H 1 UNK 0.0868
30 H13 14.0539 3.5356 1.1789 H 1 UNK 0.0868
31 C9 14.8755 4.2078 -0.6880 C.3 1 UNK 0.0104
32 H14 14.5301 4.3105 -1.6955 H 1 UNK 0.0868
33 H15 15.7944 3.6597 -0.6769 H 1 UNK 0.0868
34 N2 15.0957 5.5430 -0.1104 N.4 1 UNK 0.2550
35 H16 14.9838 5.4837 0.9017 H 1 UNK 0.2047
36 C10 14.1190 6.4986 -0.6543 C.3 1 UNK 0.0722
37 H17 14.4909 7.4932 -0.5227 H 1 UNK 0.0934
38 H18 13.9716 6.3003 -1.6954 H 1 UNK 0.0934
39 C11 12.8095 6.3634 0.0675 C.2 1 UNK 0.3997
40 O5 12.7345 6.8066 1.2444 O.co2 1 UNK -0.2403
41 O6 11.8532 5.8132 -0.5408 O.co2 1 UNK -0.2403
42 C12 16.4520 6.0067 -0.4370 C.3 1 UNK 0.0722
43 H19 16.6377 5.8472 -1.4786 H 1 UNK 0.0934
44 H20 16.5348 7.0492 -0.2105 H 1 UNK 0.0934
45 C13 17.4614 5.2405 0.3683 C.2 1 UNK 0.3997
46 O7 17.5011 5.4399 1.6117 O.co2 1 UNK -0.2403
47 O8 18.2163 4.4366 -0.2411 O.co2 1 UNK -0.2403
48 O9 15.2479 -0.1592 -1.3496 O.co2 1 UNK -0.2403
@<TRIPOS>BOND
1 2 1 ar
2 2 48 ar
3 45 47 ar
4 25 27 ar
5 45 46 ar
6 25 26 ar
7 39 41 ar
8 19 21 ar
9 39 40 ar
10 19 20 ar
11 6 28 1
12 8 6 1
13 6 3 1
14 31 34 1
15 34 42 1
16 34 36 1
17 14 11 1
18 14 22 1
19 16 14 1
20 28 31 1
21 11 8 1
22 3 2 1
23 42 45 1
24 22 25 1
25 36 39 1
26 16 19 1
27 6 7 1
28 34 35 1
29 14 15 1
30 28 30 1
31 28 29 1
32 8 10 1
33 8 9 1
34 31 33 1
35 31 32 1
36 11 13 1
37 11 12 1
38 3 5 1
39 3 4 1
40 42 44 1
41 42 43 1
42 22 24 1
43 22 23 1
44 36 38 1
45 36 37 1
46 16 18 1
47 16 17 1
@<TRIPOS>MOLECULE
FDBD00652
58 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.5693 2.3700 0.9356 O.2 1 UNK -0.2694
2 O1 -0.3390 -2.9888 0.5298 O.co2 1 UNK -0.5479
3 O2 -0.2937 -1.3715 -1.0759 O.co2 1 UNK -0.5479
4 O3 2.9388 -1.1670 -0.6712 O.3 1 UNK -0.4610
5 O4 3.6922 -0.7501 1.4660 O.2 1 UNK -0.2444
6 N -1.6176 0.3249 0.6657 N.am 1 UNK -0.2853
7 N1 1.7245 1.2320 1.6089 N.4 1 UNK 0.2457
8 C -3.9080 -0.1630 0.4901 C.3 1 UNK -0.0203
9 C1 -2.8520 0.8780 0.1020 C.3 1 UNK 0.0297
10 C2 -3.1423 -1.4836 0.3708 C.3 1 UNK -0.0245
11 C3 -1.7310 -1.1259 0.8499 C.3 1 UNK 0.0662
12 C4 -5.2003 -0.0946 -0.3179 C.3 1 UNK -0.0485
13 C5 -2.7098 1.0957 -1.4093 C.3 1 UNK -0.0340
14 C6 -4.9818 0.1061 -1.8140 C.3 1 UNK -0.0527
15 C7 -4.0596 1.2888 -2.0872 C.3 1 UNK -0.0514
16 C8 -0.6032 1.1523 1.1270 C.2 1 UNK 0.2643
17 C9 -0.7202 -1.8088 -0.0175 C.2 1 UNK 0.0622
18 C10 0.5125 0.4809 1.8880 C.3 1 UNK 0.0531
19 C11 0.2005 0.4807 3.3709 C.3 1 UNK -0.0129
20 C12 2.2790 0.8700 0.3101 C.3 1 UNK 0.0767
21 C13 3.1432 2.0006 -0.2677 C.3 1 UNK 0.0006
22 C14 3.0609 -0.4228 0.4694 C.2 1 UNK 0.3560
23 C15 3.6868 1.7291 -1.6759 C.3 1 UNK -0.0503
24 C16 4.4850 2.9148 -2.1974 C.3 1 UNK -0.0651
25 C17 3.6186 -2.4264 -0.6627 C.3 1 UNK 0.0899
26 C18 3.3858 -3.1213 -1.9873 C.3 1 UNK -0.0306
27 H 2.4144 1.0322 2.3331 H 1 UNK 0.2030
28 H1 1.4944 2.2256 1.5973 H 1 UNK 0.2030
29 H2 -4.2987 -0.0048 1.4736 H 1 UNK 0.0319
30 H3 -3.1130 1.8480 0.4707 H 1 UNK 0.0503
31 H4 -3.1264 -1.8259 -0.6429 H 1 UNK 0.0290
32 H5 -3.5863 -2.2746 0.9384 H 1 UNK 0.0290
33 H6 -1.5635 -1.4242 1.8637 H 1 UNK 0.0562
34 H7 -5.7852 0.7223 0.0500 H 1 UNK 0.0269
35 H8 -5.6922 -1.0373 -0.1988 H 1 UNK 0.0269
36 H9 -2.2272 0.2421 -1.8374 H 1 UNK 0.0283
37 H10 -2.1329 1.9837 -1.5625 H 1 UNK 0.0283
38 H11 -5.9267 0.2857 -2.2829 H 1 UNK 0.0265
39 H12 -4.5238 -0.7766 -2.2090 H 1 UNK 0.0265
40 H13 -3.9111 1.3803 -3.1429 H 1 UNK 0.0266
41 H14 -4.5148 2.1740 -1.6948 H 1 UNK 0.0266
42 H15 0.6307 -0.5396 1.5889 H 1 UNK 0.0947
43 H16 0.0747 1.4880 3.7090 H 1 UNK 0.0289
44 H17 1.0070 0.0232 3.9050 H 1 UNK 0.0289
45 H18 -0.7005 -0.0693 3.5457 H 1 UNK 0.0289
46 H19 1.4873 0.7184 -0.3936 H 1 UNK 0.0969
47 H20 3.9749 2.1539 0.3878 H 1 UNK 0.0325
48 H21 2.5089 2.8587 -0.3465 H 1 UNK 0.0325
49 H22 2.8660 1.5435 -2.3368 H 1 UNK 0.0265
50 H23 4.3350 0.8790 -1.6301 H 1 UNK 0.0265
51 H24 3.8517 3.7757 -2.2500 H 1 UNK 0.0230
52 H25 4.8623 2.6894 -3.1730 H 1 UNK 0.0230
53 H26 5.3023 3.1132 -1.5359 H 1 UNK 0.0230
54 H27 3.2391 -3.0335 0.1324 H 1 UNK 0.0694
55 H28 4.6669 -2.2703 -0.5158 H 1 UNK 0.0694
56 H29 2.3366 -3.2752 -2.1298 H 1 UNK 0.0262
57 H30 3.8882 -4.0660 -1.9876 H 1 UNK 0.0262
58 H31 3.7681 -2.5138 -2.7808 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 16 2
2 2 17 ar
3 3 17 ar
4 4 22 1
5 4 25 1
6 5 22 2
7 6 9 1
8 6 11 1
9 6 16 am
10 7 18 1
11 7 20 1
12 8 9 1
13 8 10 1
14 8 12 1
15 9 13 1
16 10 11 1
17 11 17 1
18 12 14 1
19 13 15 1
20 14 15 1
21 16 18 1
22 18 19 1
23 20 21 1
24 20 22 1
25 21 23 1
26 23 24 1
27 25 26 1
28 7 27 1
29 7 28 1
30 8 29 1
31 9 30 1
32 10 31 1
33 10 32 1
34 11 33 1
35 12 34 1
36 12 35 1
37 13 36 1
38 13 37 1
39 14 38 1
40 14 39 1
41 15 40 1
42 15 41 1
43 18 42 1
44 19 43 1
45 19 44 1
46 19 45 1
47 20 46 1
48 21 47 1
49 21 48 1
50 23 49 1
51 23 50 1
52 24 51 1
53 24 52 1
54 24 53 1
55 25 54 1
56 25 55 1
57 26 56 1
58 26 57 1
59 26 58 1
@<TRIPOS>MOLECULE
FDBD00653
26 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 3.7185 -2.8460 0.2369 Cl 1 UNK -0.1238
2 Cl1 1.4704 3.0964 0.9348 Cl 1 UNK -0.1238
3 O -0.2440 0.0650 2.1235 O.2 1 UNK -0.2121
4 O1 -4.2109 -0.7007 -0.1012 O.2 1 UNK -0.1527
5 N 1.1586 0.2514 -0.2441 N.pl3 1 UNK -0.3151
6 N1 -2.2319 -0.3187 1.0218 N.am 1 UNK -0.0474
7 N2 -2.2802 -0.3889 -1.3122 N.am 1 UNK -0.0884
8 C 2.0889 -0.6601 0.4121 C.3 1 UNK 0.0261
9 C1 1.7574 1.2805 -1.0863 C.3 1 UNK 0.0261
10 C2 -0.1827 0.0125 -0.2560 C.2 1 UNK 0.2093
11 C3 2.5730 -1.7325 -0.5512 C.3 1 UNK 0.0383
12 C4 1.1817 2.6510 -0.7656 C.3 1 UNK 0.0383
13 C5 -0.8655 -0.0737 1.0724 C.2 1 UNK 0.4412
14 C6 -0.9343 -0.1503 -1.3527 C.2 1 UNK 0.2026
15 C7 -2.9989 -0.4860 -0.1322 C.2 1 UNK 0.6628
16 H -2.7049 -0.3803 1.8830 H 1 UNK 0.4575
17 H1 -2.7621 -0.4970 -2.1639 H 1 UNK 0.4535
18 H2 1.5956 -1.1286 1.2380 H 1 UNK 0.0475
19 H3 2.9348 -0.0986 0.7498 H 1 UNK 0.0475
20 H4 1.5615 1.0502 -2.1127 H 1 UNK 0.0475
21 H5 2.8110 1.3018 -0.9011 H 1 UNK 0.0475
22 H6 1.7305 -2.2909 -0.9023 H 1 UNK 0.0445
23 H7 3.0761 -1.2522 -1.3643 H 1 UNK 0.0445
24 H8 1.6432 3.3793 -1.3993 H 1 UNK 0.0445
25 H9 0.1249 2.6190 -0.9303 H 1 UNK 0.0445
26 H10 -0.4744 -0.0928 -2.2748 H 1 UNK 0.1395
@<TRIPOS>BOND
1 1 11 1
2 2 12 1
3 3 13 2
4 4 15 2
5 5 8 1
6 5 9 1
7 5 10 1
8 6 13 am
9 6 15 am
10 7 14 1
11 7 15 am
12 8 11 1
13 9 12 1
14 10 13 1
15 10 14 2
16 6 16 1
17 7 17 1
18 8 18 1
19 8 19 1
20 9 20 1
21 9 21 1
22 11 22 1
23 11 23 1
24 12 24 1
25 12 25 1
26 14 26 1
@<TRIPOS>MOLECULE
FDBD00654
41 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 0.2815 0.1855 0.5368 N.pl3 1 UNK -0.3058
2 N1 3.3499 2.2144 0.0257 N.4 1 UNK 0.2320
3 N2 0.2748 -2.1329 1.0855 N.ar 1 UNK -0.2403
4 C 1.0837 1.2790 0.0427 C.3 1 UNK 0.0539
5 C1 2.5156 1.1288 0.5401 C.3 1 UNK -0.0163
6 C2 -0.8485 0.4878 1.4171 C.3 1 UNK 0.0387
7 C3 0.5722 -1.1444 0.2016 C.ar 1 UNK 0.1217
8 C4 -2.1097 0.6584 0.6164 C.ar 1 UNK -0.0301
9 C5 3.3314 2.2243 -1.4366 C.3 1 UNK -0.0433
10 C6 4.7205 2.0834 0.5187 C.3 1 UNK -0.0433
11 C7 -2.4550 1.9168 0.1410 C.ar 1 UNK -0.0571
12 C8 -2.9144 -0.4448 0.3619 C.ar 1 UNK -0.0571
13 C9 1.1593 -1.3875 -1.0373 C.ar 1 UNK -0.0217
14 C10 -3.6252 2.0749 -0.6016 C.ar 1 UNK -0.0615
15 C11 -4.0845 -0.2868 -0.3808 C.ar 1 UNK -0.0615
16 C12 1.4537 -2.7013 -1.3844 C.ar 1 UNK -0.0571
17 C13 -4.4399 0.9731 -0.8627 C.ar 1 UNK -0.0617
18 C14 0.5754 -3.3974 0.7136 C.ar 1 UNK 0.0297
19 C15 1.1592 -3.7313 -0.4978 C.ar 1 UNK -0.0435
20 H 2.9698 3.1001 0.3596 H 1 UNK 0.2028
21 H1 0.6796 2.2048 0.3956 H 1 UNK 0.0517
22 H2 1.0767 1.2693 -1.0272 H 1 UNK 0.0517
23 H3 2.5220 1.1556 1.6097 H 1 UNK 0.0830
24 H4 2.9076 0.1954 0.1936 H 1 UNK 0.0830
25 H5 -0.6460 1.3922 1.9519 H 1 UNK 0.0513
26 H6 -0.9805 -0.3241 2.1015 H 1 UNK 0.0513
27 H7 3.7275 1.3009 -1.8046 H 1 UNK 0.0777
28 H8 3.9283 3.0366 -1.7954 H 1 UNK 0.0777
29 H9 2.3248 2.3426 -1.7798 H 1 UNK 0.0777
30 H10 5.1355 1.1582 0.1772 H 1 UNK 0.0777
31 H11 4.7178 2.0998 1.5886 H 1 UNK 0.0777
32 H12 5.3110 2.8964 0.1510 H 1 UNK 0.0777
33 H13 -1.8498 2.7297 0.3359 H 1 UNK 0.0621
34 H14 -2.6483 -1.3754 0.7200 H 1 UNK 0.0621
35 H15 1.3710 -0.6107 -1.6829 H 1 UNK 0.0652
36 H16 -3.8882 3.0071 -0.9579 H 1 UNK 0.0618
37 H17 -4.6872 -1.1020 -0.5738 H 1 UNK 0.0618
38 H18 1.8890 -2.9112 -2.2963 H 1 UNK 0.0619
39 H19 -5.3055 1.0901 -1.4123 H 1 UNK 0.0618
40 H20 0.3566 -4.1609 1.3725 H 1 UNK 0.0830
41 H21 1.3689 -4.7136 -0.7347 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 4 1
2 1 6 1
3 1 7 1
4 2 5 1
5 2 9 1
6 2 10 1
7 3 7 ar
8 3 18 ar
9 4 5 1
10 6 8 1
11 7 13 ar
12 8 11 ar
13 8 12 ar
14 11 14 ar
15 12 15 ar
16 13 16 ar
17 14 17 ar
18 15 17 ar
19 16 19 ar
20 18 19 ar
21 2 20 1
22 4 21 1
23 4 22 1
24 5 23 1
25 5 24 1
26 6 25 1
27 6 26 1
28 9 27 1
29 9 28 1
30 9 29 1
31 10 30 1
32 10 31 1
33 10 32 1
34 11 33 1
35 12 34 1
36 13 35 1
37 14 36 1
38 15 37 1
39 16 38 1
40 17 39 1
41 18 40 1
42 19 41 1
@<TRIPOS>MOLECULE
FDBD00655
18 18 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I -6.4046 -0.2263 0.2352 I 1 UNK 0.0181
2 Cl -0.3371 -2.6518 -0.2149 Cl 1 UNK -0.0797
3 Cl1 3.4260 2.3244 0.0127 Cl 1 UNK -0.0819
4 Cl2 4.5745 -0.6524 0.5584 Cl 1 UNK -0.0820
5 O -1.1099 0.2167 -0.6750 O.3 1 UNK -0.4780
6 C 0.2063 0.0077 -0.3879 C.ar 1 UNK 0.1416
7 C1 0.7008 -1.2752 -0.1526 C.ar 1 UNK 0.0840
8 C2 1.0634 1.1067 -0.3323 C.ar 1 UNK 0.0013
9 C3 2.4152 0.9227 -0.0416 C.ar 1 UNK 0.0628
10 C4 2.0526 -1.4590 0.1383 C.ar 1 UNK -0.0201
11 C5 2.9098 -0.3601 0.1938 C.ar 1 UNK 0.0609
12 C6 -1.8419 1.0544 0.2168 C.3 1 UNK 0.1507
13 C7 -3.2495 0.6580 0.2219 C.1 1 UNK -0.0504
14 C8 -4.4055 0.3343 0.2271 C.1 1 UNK -0.0266
15 H 0.6975 2.0558 -0.5062 H 1 UNK 0.0670
16 H1 2.4185 -2.4081 0.3125 H 1 UNK 0.0648
17 H2 -1.7602 2.0721 -0.1034 H 1 UNK 0.0837
18 H3 -1.4423 0.9552 1.2044 H 1 UNK 0.0837
@<TRIPOS>BOND
1 1 14 1
2 2 7 1
3 3 9 1
4 4 11 1
5 5 6 1
6 5 12 1
7 6 7 ar
8 6 8 ar
9 7 10 ar
10 8 9 ar
11 9 11 ar
12 10 11 ar
13 12 13 1
14 13 14 3
15 8 15 1
16 10 16 1
17 12 17 1
18 12 18 1
@<TRIPOS>MOLECULE
FDBD00656
30 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.4743 -2.3135 -0.3835 O.2 1 UNK -0.2743
2 O1 -1.5353 2.2626 -0.4939 O.2 1 UNK -0.2743
3 N -1.4865 -1.1694 1.6021 N.am 1 UNK -0.2986
4 N1 -1.5346 1.2083 1.5420 N.am 1 UNK -0.2986
5 C -0.6261 -0.0119 -0.4010 C.3 1 UNK 0.1471
6 C1 -0.9206 -0.0462 -1.9167 C.3 1 UNK -0.0293
7 C2 0.9084 0.0005 -0.2344 C.ar 1 UNK -0.0237
8 C3 -1.2430 -1.2811 0.2449 C.2 1 UNK 0.2336
9 C4 -1.2840 1.2655 0.1822 C.2 1 UNK 0.2336
10 C5 -1.1950 0.0446 2.3200 C.3 1 UNK 0.0780
11 C6 -2.4107 -0.0275 -2.1847 C.3 1 UNK -0.0636
12 C7 1.6009 -1.2020 -0.1747 C.ar 1 UNK -0.0571
13 C8 1.5785 1.2138 -0.1465 C.ar 1 UNK -0.0571
14 C9 2.9875 -1.1908 -0.0243 C.ar 1 UNK -0.0615
15 C10 2.9652 1.2248 0.0038 C.ar 1 UNK -0.0615
16 C11 3.6696 0.0224 0.0648 C.ar 1 UNK -0.0617
17 H -1.8673 -1.9364 2.0878 H 1 UNK 0.1502
18 H1 -1.9541 1.9797 1.9873 H 1 UNK 0.1502
19 H2 -0.5020 -0.9383 -2.3336 H 1 UNK 0.0280
20 H3 -0.4842 0.8209 -2.3667 H 1 UNK 0.0280
21 H4 -0.1502 0.0715 2.5491 H 1 UNK 0.0670
22 H5 -1.7799 0.0554 3.2159 H 1 UNK 0.0670
23 H6 -2.8638 -0.8892 -1.7408 H 1 UNK 0.0230
24 H7 -2.5833 -0.0378 -3.2406 H 1 UNK 0.0230
25 H8 -2.8380 0.8577 -1.7620 H 1 UNK 0.0230
26 H9 1.0929 -2.0978 -0.2412 H 1 UNK 0.0621
27 H10 1.0539 2.1014 -0.1921 H 1 UNK 0.0621
28 H11 3.5088 -2.0803 0.0211 H 1 UNK 0.0618
29 H12 3.4700 2.1225 0.0699 H 1 UNK 0.0618
30 H13 4.6956 0.0305 0.1759 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 8 2
2 2 9 2
3 3 8 am
4 3 10 1
5 4 9 am
6 4 10 1
7 5 6 1
8 5 7 1
9 5 8 1
10 5 9 1
11 6 11 1
12 7 12 ar
13 7 13 ar
14 12 14 ar
15 13 15 ar
16 14 16 ar
17 15 16 ar
18 3 17 1
19 4 18 1
20 6 19 1
21 6 20 1
22 10 21 1
23 10 22 1
24 11 23 1
25 11 24 1
26 11 25 1
27 12 26 1
28 13 27 1
29 14 28 1
30 15 29 1
31 16 30 1
@<TRIPOS>MOLECULE
FDBD00657
41 43 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 18.1319 -8.4572 0.2707 C.ar 1 UNK 0.1087
2 S 19.5922 -7.4616 0.3609 S.O2 1 UNK 0.0735
3 C1 18.1815 -9.8084 0.6228 C.ar 1 UNK -0.0330
4 C2 16.9185 -7.8815 -0.1143 C.ar 1 UNK -0.0330
5 N 20.6831 -8.5170 -0.1480 N.pl3 1 UNK -0.1995
6 O 19.8548 -7.1514 1.7527 O.2 1 UNK -0.1499
7 O1 19.4891 -6.3923 -0.6133 O.2 1 UNK -0.1499
8 C3 17.0227 -10.5870 0.5720 C.ar 1 UNK -0.0327
9 C4 15.7604 -8.6612 -0.1647 C.ar 1 UNK -0.0327
10 C5 21.9926 -8.1955 -0.2436 C.ar 1 UNK 0.1377
11 C6 15.8100 -10.0160 0.1774 C.ar 1 UNK 0.0863
12 C7 22.4463 -6.9185 0.1007 C.ar 1 UNK -0.0204
13 N1 22.8632 -9.1303 -0.6790 N.ar 1 UNK -0.2390
14 N2 14.7008 -10.7793 0.1312 N.2 1 UNK -0.1493
15 C8 23.8060 -6.6211 -0.0101 C.ar 1 UNK -0.0570
16 C9 24.1816 -8.8661 -0.7942 C.ar 1 UNK 0.0297
17 N3 13.5355 -10.2206 -0.2501 N.2 1 UNK -0.1493
18 C10 24.6859 -7.6061 -0.4630 C.ar 1 UNK -0.0435
19 C11 12.4275 -10.9854 -0.2987 C.ar 1 UNK 0.0870
20 C12 12.4785 -12.3406 0.0398 C.ar 1 UNK -0.0222
21 C13 11.2137 -10.4176 -0.6919 C.ar 1 UNK -0.0311
22 C14 11.3293 -13.1350 -0.0106 C.ar 1 UNK 0.0408
23 C15 10.0613 -11.2051 -0.7444 C.ar 1 UNK -0.0175
24 C16 10.1157 -12.5596 -0.4055 C.ar 1 UNK 0.1258
25 C17 11.4381 -14.5965 0.3655 C.2 1 UNK 0.0752
26 O2 8.9573 -13.3261 -0.4645 O.3 1 UNK -0.5061
27 O3 12.5641 -15.0459 0.7113 O.co2 1 UNK -0.5445
28 O4 10.4142 -15.3303 0.3270 O.co2 1 UNK -0.5445
29 H 19.0745 -10.2314 0.9205 H 1 UNK 0.0638
30 H1 16.8777 -6.8804 -0.3614 H 1 UNK 0.0638
31 H2 20.3927 -9.4239 -0.3979 H 1 UNK 0.1752
32 H3 17.0624 -11.5863 0.8265 H 1 UNK 0.0640
33 H4 14.8660 -8.2361 -0.4552 H 1 UNK 0.0640
34 H5 21.7821 -6.2022 0.4337 H 1 UNK 0.0652
35 H6 24.1569 -5.6834 0.2401 H 1 UNK 0.0619
36 H7 24.8230 -9.6015 -1.1300 H 1 UNK 0.0830
37 H8 25.6944 -7.4062 -0.5518 H 1 UNK 0.0633
38 H9 13.3756 -12.7599 0.3305 H 1 UNK 0.0647
39 H10 11.1683 -9.4177 -0.9433 H 1 UNK 0.0640
40 H11 9.1649 -10.7843 -1.0350 H 1 UNK 0.0655
41 H12 8.9850 -14.2351 -0.2389 H 1 UNK 0.2922
@<TRIPOS>BOND
1 1 2 1
2 1 3 ar
3 1 4 ar
4 2 5 1
5 2 6 2
6 2 7 2
7 3 8 ar
8 4 9 ar
9 5 10 1
10 8 11 ar
11 9 11 ar
12 10 12 ar
13 10 13 ar
14 11 14 1
15 12 15 ar
16 13 16 ar
17 14 17 2
18 15 18 ar
19 16 18 ar
20 17 19 1
21 19 20 ar
22 19 21 ar
23 20 22 ar
24 21 23 ar
25 22 24 ar
26 22 25 1
27 23 24 ar
28 24 26 1
29 25 27 ar
30 25 28 ar
31 3 29 1
32 4 30 1
33 5 31 1
34 8 32 1
35 9 33 1
36 12 34 1
37 15 35 1
38 16 36 1
39 18 37 1
40 20 38 1
41 21 39 1
42 23 40 1
43 26 41 1
@<TRIPOS>MOLECULE
FDBD00658
53 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.9731 -2.8921 -0.2881 O.3 1 UNK -0.4295
2 O1 0.8797 2.3343 1.5278 O.co2 1 UNK -0.5444
3 O2 2.6383 2.1286 2.9530 O.co2 1 UNK -0.5444
4 N 2.7292 -0.6696 0.4891 N.4 1 UNK -0.1365
5 N1 3.9288 -1.0387 -1.3452 N.4 1 UNK -0.2631
6 N2 -3.2024 2.4081 -0.2801 N.3 1 UNK -0.5633
7 N3 -2.7927 1.2083 -2.1564 N.3 1 UNK -0.1550
8 N4 -2.4168 3.0338 -1.1679 N.3 1 UNK -0.3597
9 N5 -2.1473 2.3600 -2.2946 N.3 1 UNK -0.0878
10 C 1.9091 -0.9648 1.6426 C.3 1 UNK 0.1816
11 C1 3.1638 0.5655 0.0814 C.3 1 UNK 0.2448
12 C2 0.4445 -0.9295 1.2985 C.3 1 UNK 0.0174
13 C3 3.9103 0.3083 -1.0653 C.3 1 UNK 0.1194
14 C4 3.2116 -1.5946 -0.3945 C.3 1 UNK 0.4601
15 C5 2.9737 1.8464 0.6010 C.3 1 UNK 0.0708
16 C6 -0.0010 -1.5496 0.1392 C.3 1 UNK -0.0520
17 C7 -0.4415 -0.2771 2.1450 C.3 1 UNK -0.0520
18 C8 -2.2575 -0.8641 0.6636 C.3 1 UNK -0.0173
19 C9 4.5102 1.3808 -1.7466 C.3 1 UNK -0.0316
20 C10 -1.3585 -1.5168 -0.1799 C.3 1 UNK -0.0536
21 C11 -1.7990 -0.2443 1.8261 C.3 1 UNK -0.0536
22 C12 3.5777 2.9020 -0.0900 C.3 1 UNK -0.0465
23 C13 -3.6657 -0.8308 0.3331 C.3 1 UNK -0.0104
24 C14 4.3328 2.6754 -1.2430 C.3 1 UNK -0.0588
25 C15 -4.2168 0.1947 -0.4394 C.3 1 UNK -0.0111
26 C16 2.1956 2.1063 1.7978 C.2 1 UNK 0.0780
27 C17 3.5201 -3.7877 -1.2620 C.3 1 UNK 0.0941
28 C18 -4.4857 -1.8584 0.8054 C.3 1 UNK -0.0535
29 C19 -5.5795 0.1923 -0.7374 C.3 1 UNK -0.0537
30 C20 -5.8484 -1.8607 0.5073 C.3 1 UNK -0.0611
31 C21 -3.4085 1.2735 -0.9462 C.3 1 UNK 0.0027
32 C22 -6.3953 -0.8354 -0.2641 C.3 1 UNK -0.0612
33 C23 3.1179 -5.2041 -0.9101 C.3 1 UNK -0.0304
34 H 4.3812 -1.4885 -2.0950 H 1 UNK 0.1750
35 H1 -2.0587 3.9357 -1.0019 H 1 UNK 0.1651
36 H2 2.1054 -0.2393 2.4042 H 1 UNK 0.1087
37 H3 2.1510 -1.9493 1.9847 H 1 UNK 0.1087
38 H4 0.6674 -2.0314 -0.4822 H 1 UNK 0.0623
39 H5 -0.0982 0.1803 3.0040 H 1 UNK 0.0623
40 H6 5.0689 1.2181 -2.5989 H 1 UNK 0.0640
41 H7 -1.6977 -1.9754 -1.0399 H 1 UNK 0.0624
42 H8 -2.4641 0.2385 2.4502 H 1 UNK 0.0624
43 H9 3.4632 3.8665 0.2587 H 1 UNK 0.0626
44 H10 4.7667 3.4744 -1.7313 H 1 UNK 0.0618
45 H11 4.5871 -3.7077 -1.2636 H 1 UNK 0.0696
46 H12 3.1476 -3.5369 -2.2332 H 1 UNK 0.0696
47 H13 -4.0824 -2.6177 1.3762 H 1 UNK 0.0624
48 H14 -5.9842 0.9510 -1.3081 H 1 UNK 0.0624
49 H15 -6.4519 -2.6210 0.8575 H 1 UNK 0.0618
50 H16 -7.4034 -0.8371 -0.4847 H 1 UNK 0.0618
51 H17 3.4925 -5.4503 0.0615 H 1 UNK 0.0262
52 H18 3.5262 -5.8805 -1.6317 H 1 UNK 0.0262
53 H19 2.0508 -5.2826 -0.9114 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 14 1
2 1 27 1
3 2 26 ar
4 3 26 ar
5 4 10 1
6 4 11 1
7 4 14 1
8 5 13 1
9 5 14 1
10 6 8 1
11 6 31 1
12 7 9 1
13 7 31 1
14 8 9 1
15 10 12 1
16 11 13 1
17 11 15 1
18 12 16 1
19 12 17 1
20 13 19 1
21 15 22 1
22 15 26 1
23 16 20 1
24 17 21 1
25 18 20 1
26 18 21 1
27 18 23 1
28 19 24 1
29 22 24 1
30 23 25 1
31 23 28 1
32 25 29 1
33 25 31 1
34 27 33 1
35 28 30 1
36 29 32 1
37 30 32 1
38 5 34 1
39 8 35 1
40 10 36 1
41 10 37 1
42 16 38 1
43 17 39 1
44 19 40 1
45 20 41 1
46 21 42 1
47 22 43 1
48 24 44 1
49 27 45 1
50 27 46 1
51 28 47 1
52 29 48 1
53 30 49 1
54 32 50 1
55 33 51 1
56 33 52 1
57 33 53 1
@<TRIPOS>MOLECULE
FDBD00659
24 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -2.0967 -1.1026 -0.1176 N.pl3 1 UNK -0.2335
2 N1 -2.1103 1.1712 -0.0232 N.2 1 UNK -0.0837
3 C -1.5578 0.0866 -0.5049 C.2 1 UNK 0.2854
4 C1 -3.1881 -0.8779 0.7813 C.3 1 UNK 0.1194
5 C2 -0.3750 0.1391 -1.4152 C.3 1 UNK 0.0754
6 C3 -3.2328 0.6570 0.8208 C.3 1 UNK 0.1671
7 C4 0.9087 0.0603 -0.6397 C.ar 1 UNK -0.0359
8 C5 1.5136 1.2286 -0.1918 C.ar 1 UNK -0.0580
9 C6 1.4783 -1.1800 -0.3776 C.ar 1 UNK -0.0580
10 C7 2.7057 1.1556 0.5287 C.ar 1 UNK -0.0615
11 C8 2.6703 -1.2530 0.3430 C.ar 1 UNK -0.0615
12 C9 3.2841 -0.0851 0.7962 C.ar 1 UNK -0.0617
13 H -1.7818 -1.9875 -0.4126 H 1 UNK 0.2912
14 H1 -2.9898 -1.2892 1.7490 H 1 UNK 0.0765
15 H2 -4.1067 -1.3358 0.4790 H 1 UNK 0.0765
16 H3 -0.3963 1.0579 -1.9631 H 1 UNK 0.0435
17 H4 -0.4215 -0.6972 -2.0810 H 1 UNK 0.0435
18 H5 -4.1678 1.0036 0.4328 H 1 UNK 0.0829
19 H6 -3.1334 1.0071 1.8270 H 1 UNK 0.0829
20 H7 1.0831 2.1451 -0.3912 H 1 UNK 0.0620
21 H8 1.0219 -2.0422 -0.7143 H 1 UNK 0.0620
22 H9 3.1598 2.0196 0.8639 H 1 UNK 0.0618
23 H10 3.0982 -2.1710 0.5409 H 1 UNK 0.0618
24 H11 4.1661 -0.1391 1.3293 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 1
2 1 4 1
3 2 3 2
4 2 6 1
5 3 5 1
6 4 6 1
7 5 7 1
8 7 8 ar
9 7 9 ar
10 8 10 ar
11 9 11 ar
12 10 12 ar
13 11 12 ar
14 1 13 1
15 4 14 1
16 4 15 1
17 5 16 1
18 5 17 1
19 6 18 1
20 6 19 1
21 8 20 1
22 9 21 1
23 10 22 1
24 11 23 1
25 12 24 1
@<TRIPOS>MOLECULE
FDBD00660
81 83 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 3.4572 -0.9973 0.6428 O.3 1 UNK -0.3371
2 O1 7.0813 1.4102 0.4548 O.3 1 UNK -0.3348
3 O2 3.5812 2.0052 0.4388 O.3 1 UNK -0.3862
4 O3 2.0213 -1.6785 -1.0794 O.3 1 UNK -0.3455
5 O4 9.3917 1.7060 0.6400 O.3 1 UNK -0.3375
6 O5 3.0097 -3.4566 1.9964 O.3 1 UNK -0.3812
7 O6 -0.4788 -2.9233 -0.4431 O.3 1 UNK -0.3809
8 N 6.3560 -1.3505 0.3678 N.4 1 UNK 0.2228
9 N1 6.9554 2.0621 -2.4994 N.4 1 UNK 0.2228
10 N2 0.6463 -4.9412 1.2062 N.4 1 UNK 0.2310
11 N3 7.7983 3.9182 1.6604 N.4 1 UNK 0.2243
12 N4 13.0101 2.4178 0.1793 N.4 1 UNK 0.2286
13 C 4.2491 -0.2170 -0.2596 C.3 1 UNK 0.1325
14 C1 5.8902 1.7536 -0.2671 C.3 1 UNK 0.1326
15 C2 4.6825 1.0939 0.4331 C.3 1 UNK 0.1181
16 C3 5.4742 -1.0139 -0.7595 C.3 1 UNK 0.0104
17 C4 5.9550 1.2967 -1.7417 C.3 1 UNK 0.0104
18 C5 6.2574 -0.2149 -1.8250 C.3 1 UNK 0.0381
19 C6 2.8969 -2.1274 -0.0347 C.3 1 UNK 0.1911
20 C7 1.4822 -4.1879 0.2590 C.3 1 UNK 0.0397
21 C8 2.1177 -2.9851 0.9828 C.3 1 UNK 0.1509
22 C9 8.2046 2.1590 -0.0235 C.3 1 UNK 0.2034
23 C10 0.6330 -3.6833 -0.9263 C.3 1 UNK 0.1311
24 C11 7.9892 3.6678 0.2240 C.3 1 UNK 0.0279
25 C12 10.5509 2.3501 0.0938 C.3 1 UNK 0.1042
26 C13 9.2155 4.4485 -0.2859 C.3 1 UNK -0.0025
27 C14 1.5128 -2.7921 -1.8251 C.3 1 UNK 0.0846
28 C15 10.4923 3.8697 0.3530 C.3 1 UNK -0.0160
29 C16 11.8191 1.7693 0.7486 C.3 1 UNK 0.0011
30 C17 0.1151 -4.8764 -1.7509 C.3 1 UNK -0.0285
31 C18 11.8871 0.2514 0.4912 C.3 1 UNK -0.0192
32 C19 0.7158 -6.3774 0.9005 C.3 1 UNK -0.0444
33 C20 14.1585 2.2346 1.0789 C.3 1 UNK -0.0445
34 H 2.8218 1.5919 0.8785 H 1 UNK 0.2100
35 H1 3.4100 -2.6998 2.4524 H 1 UNK 0.2103
36 H2 -0.1548 -2.1711 0.0767 H 1 UNK 0.2105
37 H3 5.8302 -1.8774 1.0652 H 1 UNK 0.1998
38 H4 6.7132 -0.4925 0.7880 H 1 UNK 0.1998
39 H5 7.1363 -1.9152 0.0322 H 1 UNK 0.1998
40 H6 6.7423 3.0575 -2.4349 H 1 UNK 0.1998
41 H7 6.9356 1.7729 -3.4773 H 1 UNK 0.1998
42 H8 7.8825 1.8870 -2.1118 H 1 UNK 0.1998
43 H9 -0.3205 -4.6253 1.1297 H 1 UNK 0.2015
44 H10 0.9863 -4.7824 2.1547 H 1 UNK 0.2015
45 H11 6.9852 3.3985 1.9910 H 1 UNK 0.1999
46 H12 7.6503 4.9155 1.8149 H 1 UNK 0.1999
47 H13 8.6270 3.6143 2.1716 H 1 UNK 0.1999
48 H14 12.8286 3.4146 0.0615 H 1 UNK 0.2014
49 H15 13.2217 1.9963 -0.7251 H 1 UNK 0.2014
50 H16 3.6573 0.0242 -1.1178 H 1 UNK 0.0681
51 H17 5.7905 2.8189 -0.2697 H 1 UNK 0.0681
52 H18 4.9815 0.8535 1.4319 H 1 UNK 0.0649
53 H19 5.1217 -1.9181 -1.2101 H 1 UNK 0.0878
54 H20 4.9983 1.4833 -2.1830 H 1 UNK 0.0878
55 H21 5.9829 -0.5704 -2.7962 H 1 UNK 0.0377
56 H22 7.3028 -0.3563 -1.6462 H 1 UNK 0.0377
57 H23 3.6770 -2.7155 -0.4711 H 1 UNK 0.0939
58 H24 2.2484 -4.8339 -0.1158 H 1 UNK 0.0907
59 H25 1.3500 -2.3915 1.4336 H 1 UNK 0.0703
60 H26 8.3099 2.0067 -1.0774 H 1 UNK 0.0970
61 H27 7.1161 3.9930 -0.3021 H 1 UNK 0.0900
62 H28 10.5761 2.1777 -0.9619 H 1 UNK 0.0654
63 H29 9.1185 5.4800 -0.0185 H 1 UNK 0.0322
64 H30 9.2774 4.3613 -1.3505 H 1 UNK 0.0322
65 H31 2.3322 -3.3691 -2.2000 H 1 UNK 0.0591
66 H32 0.9201 -2.4250 -2.6368 H 1 UNK 0.0591
67 H33 11.3517 4.3389 -0.0784 H 1 UNK 0.0294
68 H34 10.4790 4.0524 1.4072 H 1 UNK 0.0294
69 H35 11.7858 1.9493 1.8028 H 1 UNK 0.0873
70 H36 -0.4966 -5.4990 -1.1320 H 1 UNK 0.0260
71 H37 0.9450 -5.4435 -2.1177 H 1 UNK 0.0260
72 H38 -0.4629 -4.5157 -2.5759 H 1 UNK 0.0260
73 H39 11.9204 0.0695 -0.5627 H 1 UNK 0.0285
74 H40 11.0214 -0.2201 0.9073 H 1 UNK 0.0285
75 H41 12.7667 -0.1492 0.9503 H 1 UNK 0.0285
76 H42 0.3598 -6.5480 -0.0940 H 1 UNK 0.0777
77 H43 0.1083 -6.9196 1.5947 H 1 UNK 0.0777
78 H44 1.7298 -6.7100 0.9783 H 1 UNK 0.0777
79 H45 13.9409 2.6754 2.0293 H 1 UNK 0.0777
80 H46 15.0213 2.7057 0.6564 H 1 UNK 0.0777
81 H47 14.3490 1.1894 1.2057 H 1 UNK 0.0777
@<TRIPOS>BOND
1 13 1 1
2 1 19 1
3 2 14 1
4 22 2 1
5 15 3 1
6 19 4 1
7 4 27 1
8 5 22 1
9 25 5 1
10 21 6 1
11 23 7 1
12 16 8 1
13 17 9 1
14 20 10 1
15 10 32 1
16 24 11 1
17 29 12 1
18 12 33 1
19 15 13 1
20 13 16 1
21 14 15 1
22 14 17 1
23 18 16 1
24 17 18 1
25 19 21 1
26 21 20 1
27 20 23 1
28 22 24 1
29 27 23 1
30 23 30 1
31 24 26 1
32 25 28 1
33 25 29 1
34 26 28 1
35 29 31 1
36 3 34 1
37 6 35 1
38 7 36 1
39 8 37 1
40 8 38 1
41 8 39 1
42 9 40 1
43 9 41 1
44 9 42 1
45 10 43 1
46 10 44 1
47 11 45 1
48 11 46 1
49 11 47 1
50 12 48 1
51 12 49 1
52 13 50 1
53 14 51 1
54 15 52 1
55 16 53 1
56 17 54 1
57 18 55 1
58 18 56 1
59 19 57 1
60 20 58 1
61 21 59 1
62 22 60 1
63 24 61 1
64 25 62 1
65 26 63 1
66 26 64 1
67 27 65 1
68 27 66 1
69 28 67 1
70 28 68 1
71 29 69 1
72 30 70 1
73 30 71 1
74 30 72 1
75 31 73 1
76 31 74 1
77 31 75 1
78 32 76 1
79 32 77 1
80 32 78 1
81 33 79 1
82 33 80 1
83 33 81 1
@<TRIPOS>MOLECULE
FDBD00661
46 48 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S -0.0361 3.9538 -0.0051 S.3 1 UNK -0.1249
2 O 12.2590 -1.9718 0.0411 O.3 1 UNK -0.4614
3 O1 11.0340 -3.8508 0.0784 O.2 1 UNK -0.2449
4 N 7.4224 -1.7745 0.0452 N.ar 1 UNK -0.2459
5 C 0.1997 0.7532 0.0726 C.3 1 UNK -0.0080
6 C1 -1.0813 1.5633 0.3452 C.3 1 UNK -0.0345
7 C2 1.4698 1.6139 0.0292 C.ar 1 UNK -0.0272
8 C3 0.3305 -0.3036 1.1864 C.3 1 UNK -0.0557
9 C4 0.0506 0.0247 -1.2771 C.3 1 UNK -0.0557
10 C5 -1.1808 2.7170 -0.6630 C.3 1 UNK -0.0009
11 C6 1.4727 3.0160 -0.0245 C.ar 1 UNK 0.0116
12 C7 2.6926 0.9351 0.0397 C.ar 1 UNK -0.0416
13 C8 2.6872 3.7057 -0.0794 C.ar 1 UNK -0.0469
14 C9 3.9043 1.6266 -0.0122 C.ar 1 UNK 0.0257
15 C10 3.9038 3.0208 -0.0751 C.ar 1 UNK -0.0453
16 C11 5.1488 0.9034 -0.0010 C.1 1 UNK -0.0595
17 C12 6.1892 0.2984 0.0083 C.1 1 UNK -0.0412
18 C13 7.4334 -0.4253 0.0196 C.ar 1 UNK 0.1137
19 C14 8.6423 0.2746 0.0041 C.ar 1 UNK -0.0270
20 C15 9.8080 -1.8362 0.0423 C.ar 1 UNK 0.0771
21 C16 9.8418 -0.4401 0.0157 C.ar 1 UNK -0.0437
22 C17 8.5699 -2.4843 0.0567 C.ar 1 UNK 0.0429
23 C18 11.0934 -2.6304 0.0553 C.2 1 UNK 0.3407
24 C19 13.3893 -2.8547 0.0560 C.3 1 UNK 0.0900
25 C20 14.6865 -2.0254 0.0387 C.3 1 UNK -0.0306
26 H -1.0483 1.9595 1.3386 H 1 UNK 0.0282
27 H1 -1.9349 0.9261 0.2438 H 1 UNK 0.0282
28 H2 0.4351 0.1860 2.1321 H 1 UNK 0.0238
29 H3 1.1917 -0.9112 1.0022 H 1 UNK 0.0238
30 H4 -0.5445 -0.9194 1.1984 H 1 UNK 0.0238
31 H5 -0.0416 0.7450 -2.0629 H 1 UNK 0.0238
32 H6 -0.8232 -0.5924 -1.2547 H 1 UNK 0.0238
33 H7 0.9130 -0.5843 -1.4509 H 1 UNK 0.0238
34 H8 -0.8800 2.3986 -1.6393 H 1 UNK 0.0380
35 H9 -2.1779 3.0892 -0.7730 H 1 UNK 0.0380
36 H10 2.6993 -0.0958 0.0867 H 1 UNK 0.0633
37 H11 2.6846 4.7367 -0.1238 H 1 UNK 0.0629
38 H12 4.7943 3.5406 -0.1180 H 1 UNK 0.0630
39 H13 8.6487 1.3064 -0.0157 H 1 UNK 0.0645
40 H14 10.7452 0.0587 0.0047 H 1 UNK 0.0627
41 H15 8.5329 -3.5155 0.0763 H 1 UNK 0.0838
42 H16 13.3590 -3.4880 -0.8059 H 1 UNK 0.0695
43 H17 13.3614 -3.4560 0.9406 H 1 UNK 0.0695
44 H18 14.7138 -1.4243 -0.8461 H 1 UNK 0.0262
45 H19 15.5304 -2.6831 0.0493 H 1 UNK 0.0262
46 H20 14.7167 -1.3925 0.9009 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 10 1
2 11 1 1
3 23 2 1
4 2 24 1
5 23 3 2
6 4 18 ar
7 22 4 ar
8 5 6 1
9 7 5 1
10 5 8 1
11 5 9 1
12 6 10 1
13 7 11 ar
14 12 7 ar
15 13 11 ar
16 14 12 ar
17 15 13 ar
18 14 15 ar
19 16 14 1
20 17 16 3
21 18 17 1
22 19 18 ar
23 21 19 ar
24 20 21 ar
25 20 22 ar
26 20 23 1
27 24 25 1
28 6 26 1
29 6 27 1
30 8 28 1
31 8 29 1
32 8 30 1
33 9 31 1
34 9 32 1
35 9 33 1
36 10 34 1
37 10 35 1
38 12 36 1
39 13 37 1
40 15 38 1
41 19 39 1
42 21 40 1
43 22 41 1
44 24 42 1
45 24 43 1
46 25 44 1
47 25 45 1
48 25 46 1
@<TRIPOS>MOLECULE
FDBD00662
38 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -3.2016 0.9245 2.4323 Cl 1 UNK -0.0793
2 O -3.5597 -2.2712 -1.4723 O.3 1 UNK -0.5033
3 O1 -4.4986 -1.1282 0.8380 O.3 1 UNK -0.5023
4 O2 5.1080 -1.6132 1.3238 O.3 1 UNK -0.5068
5 N 0.8412 2.8370 -0.5896 N.4 1 UNK 0.2279
6 C 0.5329 0.4229 -1.3582 C.3 1 UNK 0.0496
7 C1 -0.8110 0.0545 -0.7316 C.ar 1 UNK -0.0265
8 C2 0.5496 1.9352 -1.7053 C.3 1 UNK -0.0226
9 C3 -1.2863 0.6511 0.4535 C.ar 1 UNK -0.0163
10 C4 -0.5013 1.7075 1.1903 C.3 1 UNK 0.0144
11 C5 -0.2602 2.9672 0.3613 C.3 1 UNK -0.0295
12 C6 1.7679 -0.1265 -0.6340 C.ar 1 UNK -0.0347
13 C7 -1.5986 -0.9288 -1.3626 C.ar 1 UNK -0.0122
14 C8 -2.5267 0.2441 0.9769 C.ar 1 UNK 0.0896
15 C9 -2.8281 -1.3167 -0.8325 C.ar 1 UNK 0.1600
16 C10 2.9899 0.5324 -0.7482 C.ar 1 UNK -0.0544
17 C11 1.6632 -1.2832 0.1353 C.ar 1 UNK -0.0544
18 C12 -3.2919 -0.7307 0.3383 C.ar 1 UNK 0.1772
19 C13 4.1132 0.0318 -0.0900 C.ar 1 UNK -0.0199
20 C14 2.7866 -1.7836 0.7936 C.ar 1 UNK -0.0199
21 C15 4.0115 -1.1261 0.6810 C.ar 1 UNK 0.1169
22 H -3.2359 -2.6590 -2.2615 H 1 UNK 0.2923
23 H1 -4.8284 -0.7446 1.6267 H 1 UNK 0.2923
24 H2 5.9306 -1.1710 1.2477 H 1 UNK 0.2921
25 H3 1.0512 3.7606 -0.9681 H 1 UNK 0.2014
26 H4 1.6297 2.4375 -0.0807 H 1 UNK 0.2014
27 H5 0.6222 -0.1049 -2.2847 H 1 UNK 0.0450
28 H6 1.2934 2.0919 -2.4583 H 1 UNK 0.0823
29 H7 -0.4441 2.1737 -2.0225 H 1 UNK 0.0823
30 H8 0.4469 1.2956 1.4663 H 1 UNK 0.0366
31 H9 -1.0791 1.9949 2.0438 H 1 UNK 0.0366
32 H10 -1.1536 3.1901 -0.1837 H 1 UNK 0.0817
33 H11 0.0040 3.7475 1.0441 H 1 UNK 0.0817
34 H12 -1.2594 -1.3693 -2.2320 H 1 UNK 0.0658
35 H13 3.0640 1.3892 -1.3186 H 1 UNK 0.0622
36 H14 0.7564 -1.7689 0.2180 H 1 UNK 0.0622
37 H15 5.0196 0.5182 -0.1735 H 1 UNK 0.0654
38 H16 2.7114 -2.6404 1.3640 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 14 1
2 2 15 1
3 3 18 1
4 4 21 1
5 5 8 1
6 5 11 1
7 6 7 1
8 6 8 1
9 6 12 1
10 7 9 ar
11 7 13 ar
12 9 10 1
13 9 14 ar
14 10 11 1
15 12 16 ar
16 12 17 ar
17 13 15 ar
18 14 18 ar
19 15 18 ar
20 16 19 ar
21 17 20 ar
22 19 21 ar
23 20 21 ar
24 2 22 1
25 3 23 1
26 4 24 1
27 5 25 1
28 5 26 1
29 6 27 1
30 8 28 1
31 8 29 1
32 10 30 1
33 10 31 1
34 11 32 1
35 11 33 1
36 13 34 1
37 16 35 1
38 17 36 1
39 19 37 1
40 20 38 1
@<TRIPOS>MOLECULE
FDBD00663
36 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.4214 -4.6312 -0.0696 Cl 1 UNK -0.0835
2 F 4.1737 0.8457 2.1299 F 1 UNK -0.1689
3 F1 2.4820 2.0568 1.4770 F 1 UNK -0.1689
4 F2 2.1645 -0.0011 2.1421 F 1 UNK -0.1689
5 O 2.3597 2.3383 -1.6949 O.2 1 UNK -0.2732
6 N 1.9574 0.2702 -0.6992 N.am 1 UNK -0.2607
7 N1 -0.6787 1.3470 -1.7543 N.2 1 UNK -0.2734
8 C 1.1067 -0.8740 -0.5143 C.ar 1 UNK 0.0459
9 C1 -0.2949 -0.8243 -0.6638 C.ar 1 UNK 0.0233
10 C2 3.2132 0.3215 0.0494 C.3 1 UNK 0.1150
11 C3 -1.0336 0.4528 -0.8946 C.2 1 UNK 0.0750
12 C4 1.6858 1.3093 -1.5968 C.2 1 UNK 0.2415
13 C5 0.5191 1.0982 -2.5286 C.3 1 UNK 0.1170
14 C6 1.6800 -2.1096 -0.1536 C.ar 1 UNK -0.0382
15 C7 -1.0681 -1.9923 -0.5326 C.ar 1 UNK -0.0324
16 C8 -2.2499 0.7396 -0.0803 C.ar 1 UNK 0.0006
17 C9 3.0005 0.8103 1.4600 C.3 1 UNK 0.4056
18 C10 0.9029 -3.2613 -0.0055 C.ar 1 UNK -0.0416
19 C11 -0.4691 -3.2052 -0.2071 C.ar 1 UNK 0.0417
20 C12 -2.3484 0.2347 1.2105 C.ar 1 UNK -0.0526
21 C13 -3.2715 1.5106 -0.6216 C.ar 1 UNK -0.0526
22 C14 -3.4855 0.5050 1.9717 C.ar 1 UNK -0.0611
23 C15 -4.4086 1.7809 0.1397 C.ar 1 UNK -0.0611
24 C16 -4.5157 1.2781 1.4364 C.ar 1 UNK -0.0617
25 H 3.8879 0.9852 -0.4498 H 1 UNK 0.0557
26 H1 3.6151 -0.6691 0.0961 H 1 UNK 0.0557
27 H2 0.5754 1.7803 -3.3511 H 1 UNK 0.0605
28 H3 0.5202 0.1063 -2.9299 H 1 UNK 0.0605
29 H4 2.6982 -2.1652 0.0050 H 1 UNK 0.0637
30 H5 -2.0887 -1.9491 -0.6791 H 1 UNK 0.0639
31 H6 1.3496 -4.1547 0.2541 H 1 UNK 0.0633
32 H7 -1.5845 -0.3371 1.6038 H 1 UNK 0.0624
33 H8 -3.1894 1.8811 -1.5813 H 1 UNK 0.0624
34 H9 -3.5646 0.1330 2.9310 H 1 UNK 0.0618
35 H10 -5.1707 2.3529 -0.2564 H 1 UNK 0.0618
36 H11 -5.3570 1.4781 1.9996 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 19 1
2 2 17 1
3 3 17 1
4 4 17 1
5 5 12 2
6 6 8 1
7 6 10 1
8 6 12 am
9 7 11 2
10 7 13 1
11 8 9 ar
12 8 14 ar
13 9 11 1
14 9 15 ar
15 10 17 1
16 11 16 1
17 12 13 1
18 14 18 ar
19 15 19 ar
20 16 20 ar
21 16 21 ar
22 18 19 ar
23 20 22 ar
24 21 23 ar
25 22 24 ar
26 23 24 ar
27 10 25 1
28 10 26 1
29 13 27 1
30 13 28 1
31 14 29 1
32 15 30 1
33 18 31 1
34 20 32 1
35 21 33 1
36 22 34 1
37 23 35 1
38 24 36 1
@<TRIPOS>MOLECULE
FDBD00664
65 67 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.4771 -1.4775 2.1926 O.3 1 UNK -0.3808
2 O1 3.9880 -2.4516 -1.1119 O.2 1 UNK -0.2752
3 O2 -5.0470 0.6059 1.6604 O.2 1 UNK -0.1951
4 N -1.0276 -0.3325 -0.7195 N.4 1 UNK 0.2399
5 N1 3.1655 -0.4005 -0.2803 N.am 1 UNK -0.2627
6 N2 -4.6296 0.6047 -0.6537 N.am 1 UNK -0.0372
7 N3 -5.4298 0.4731 -1.7546 N.3 1 UNK -0.0091
8 N4 -6.6803 0.3517 -0.0119 N.am 1 UNK -0.1585
9 N5 -6.6333 0.3246 -1.3778 N.3 1 UNK -0.1142
10 C 1.8040 -0.8370 -0.0111 C.3 1 UNK 0.0750
11 C1 0.9919 0.3536 0.5346 C.3 1 UNK 0.0117
12 C2 1.1595 -1.3177 -1.3258 C.3 1 UNK 0.0117
13 C3 -0.5130 0.0760 0.5932 C.3 1 UNK -0.0296
14 C4 -0.3507 -1.5409 -1.2063 C.3 1 UNK -0.0296
15 C5 1.8691 -1.9762 1.0181 C.3 1 UNK 0.0694
16 C6 -2.4738 -0.5435 -0.6602 C.3 1 UNK 0.0303
17 C7 3.5275 0.9792 0.0133 C.ar 1 UNK 0.0370
18 C8 4.1569 -1.2654 -0.8182 C.2 1 UNK 0.2201
19 C9 -3.2045 0.7910 -0.6831 C.3 1 UNK 0.2066
20 C10 5.5403 -0.6449 -0.9907 C.3 1 UNK 0.0217
21 C11 3.3761 1.9629 -0.9641 C.ar 1 UNK -0.0402
22 C12 4.0248 1.3173 1.2719 C.ar 1 UNK -0.0402
23 C13 2.5764 -2.4765 3.2027 C.3 1 UNK 0.0365
24 C14 6.5516 -1.6145 -1.5834 C.3 1 UNK -0.0570
25 C15 3.7223 3.2846 -0.6830 C.ar 1 UNK -0.0600
26 C16 4.3709 2.6390 1.5531 C.ar 1 UNK -0.0600
27 C17 -5.4024 0.5312 0.4955 C.2 1 UNK 0.5167
28 C18 4.2197 3.6227 0.5756 C.ar 1 UNK -0.0616
29 C19 -7.9176 0.2070 0.7069 C.3 1 UNK 0.0354
30 C20 -8.2121 -1.2459 1.0178 C.3 1 UNK -0.0476
31 H -0.8339 0.4210 -1.3791 H 1 UNK 0.2036
32 H1 -5.1376 -0.3419 -2.2938 H 1 UNK 0.2198
33 H2 -6.9887 -0.5703 -1.7142 H 1 UNK 0.1699
34 H3 1.1581 1.1989 -0.1000 H 1 UNK 0.0339
35 H4 1.3229 0.5341 1.5360 H 1 UNK 0.0339
36 H5 1.6187 -2.2405 -1.6130 H 1 UNK 0.0339
37 H6 1.3125 -0.5506 -2.0559 H 1 UNK 0.0339
38 H7 -0.6965 -0.7067 1.2993 H 1 UNK 0.0815
39 H8 -1.0127 0.9748 0.8889 H 1 UNK 0.0815
40 H9 -0.7430 -1.7976 -2.1681 H 1 UNK 0.0815
41 H10 -0.5226 -2.3316 -0.5063 H 1 UNK 0.0815
42 H11 0.8806 -2.3203 1.2403 H 1 UNK 0.0581
43 H12 2.4369 -2.7946 0.6274 H 1 UNK 0.0581
44 H13 -2.7177 -1.0638 0.2424 H 1 UNK 0.0878
45 H14 -2.7761 -1.1200 -1.5094 H 1 UNK 0.0878
46 H15 -2.9100 1.3647 0.1707 H 1 UNK 0.1099
47 H16 -2.9484 1.3017 -1.5878 H 1 UNK 0.1099
48 H17 5.8937 -0.3257 -0.0325 H 1 UNK 0.0356
49 H18 5.4430 0.1750 -1.6713 H 1 UNK 0.0356
50 H19 3.0079 1.7128 -1.8952 H 1 UNK 0.0636
51 H20 4.1367 0.5896 1.9950 H 1 UNK 0.0636
52 H21 3.0406 -2.0598 4.0721 H 1 UNK 0.0523
53 H22 3.1657 -3.2928 2.8403 H 1 UNK 0.0523
54 H23 1.5975 -2.8275 3.4546 H 1 UNK 0.0523
55 H24 6.6732 -2.4495 -0.9254 H 1 UNK 0.0234
56 H25 7.4914 -1.1182 -1.7072 H 1 UNK 0.0234
57 H26 6.2015 -1.9578 -2.5344 H 1 UNK 0.0234
58 H27 3.6104 4.0123 -1.4062 H 1 UNK 0.0618
59 H28 4.7388 2.8891 2.4843 H 1 UNK 0.0618
60 H29 4.4758 4.6005 0.7836 H 1 UNK 0.0618
61 H30 -8.7137 0.6036 0.1121 H 1 UNK 0.0480
62 H31 -7.8326 0.7378 1.6321 H 1 UNK 0.0480
63 H32 -8.3011 -1.7953 0.1039 H 1 UNK 0.0245
64 H33 -9.1284 -1.3147 1.5660 H 1 UNK 0.0245
65 H34 -7.4148 -1.6541 1.6032 H 1 UNK 0.0245
@<TRIPOS>BOND
1 1 15 1
2 1 23 1
3 2 18 2
4 3 27 2
5 4 13 1
6 4 14 1
7 4 16 1
8 5 10 1
9 5 17 1
10 5 18 am
11 6 7 1
12 6 19 1
13 6 27 am
14 7 9 1
15 8 9 1
16 8 27 am
17 8 29 1
18 10 11 1
19 10 12 1
20 10 15 1
21 11 13 1
22 12 14 1
23 16 19 1
24 17 21 ar
25 17 22 ar
26 18 20 1
27 20 24 1
28 21 25 ar
29 22 26 ar
30 25 28 ar
31 26 28 ar
32 29 30 1
33 4 31 1
34 7 32 1
35 9 33 1
36 11 34 1
37 11 35 1
38 12 36 1
39 12 37 1
40 13 38 1
41 13 39 1
42 14 40 1
43 14 41 1
44 15 42 1
45 15 43 1
46 16 44 1
47 16 45 1
48 19 46 1
49 19 47 1
50 20 48 1
51 20 49 1
52 21 50 1
53 22 51 1
54 23 52 1
55 23 53 1
56 23 54 1
57 24 55 1
58 24 56 1
59 24 57 1
60 25 58 1
61 26 59 1
62 28 60 1
63 29 61 1
64 29 62 1
65 30 63 1
66 30 64 1
67 30 65 1
@<TRIPOS>MOLECULE
FDBD00665
184 184 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 19.9375 3.0595 -0.8801 O.2 1 UNK -0.2738
2 O1 24.0912 2.4573 0.8345 O.2 1 UNK -0.2738
3 O2 16.5657 1.2936 1.5877 O.2 1 UNK -0.2738
4 O3 13.1225 0.9150 -1.6879 O.2 1 UNK -0.2738
5 O4 22.3226 -1.3112 -2.0884 O.2 1 UNK -0.2738
6 O5 9.9203 -1.4132 1.0346 O.2 1 UNK -0.2738
7 O6 18.4427 -4.6610 2.1220 O.3 1 UNK -0.3897
8 O7 18.6843 -1.1795 1.0389 O.2 1 UNK -0.2738
9 O8 6.0814 -4.7198 -2.1434 O.3 1 UNK -0.3897
10 O9 16.0227 -1.2132 0.1873 O.2 1 UNK -0.2737
11 O10 6.1168 -1.3398 -1.7112 O.2 1 UNK -0.2737
12 O11 3.5854 -3.8813 1.2912 O.2 1 UNK -0.2738
13 O12 -0.8066 -3.0334 -0.3979 O.2 1 UNK -0.2758
14 N 20.9597 3.6286 1.0593 N.am 1 UNK -0.3025
15 N1 17.5154 2.7853 0.1740 N.am 1 UNK -0.3025
16 N2 22.3860 1.5752 -0.3698 N.am 1 UNK -0.3023
17 N3 14.3156 1.0308 0.2351 N.am 1 UNK -0.3023
18 N4 11.0393 -0.3406 -0.6126 N.am 1 UNK -0.3024
19 N5 20.9890 -0.9567 -0.2953 N.am 1 UNK -0.3023
20 N6 14.8145 -2.4109 1.6829 N.am 1 UNK -0.3136
21 N7 7.8448 -2.0842 -0.4465 N.am 1 UNK -0.3022
22 N8 18.0027 -3.0582 -0.0581 N.am 1 UNK -0.3003
23 N9 4.3171 -3.0287 -0.6720 N.am 1 UNK -0.3003
24 N10 1.0202 -3.7209 0.7538 N.am 1 UNK -0.3038
25 N11 14.3832 5.3802 0.4511 N.4 1 UNK 0.2186
26 N12 25.1283 1.2463 -3.5838 N.4 1 UNK 0.2186
27 N13 19.3307 -5.2693 -1.3301 N.4 1 UNK 0.2186
28 N14 8.4694 0.4340 -3.5502 N.4 1 UNK 0.2186
29 N15 3.4893 -4.0113 -3.2454 N.4 1 UNK 0.2186
30 C 18.6171 3.0398 1.0855 C.3 1 UNK 0.0996
31 C1 22.2283 3.8577 0.3931 C.3 1 UNK 0.0996
32 C2 18.3059 4.3259 1.8782 C.3 1 UNK -0.0236
33 C3 23.0110 4.9582 1.1368 C.3 1 UNK -0.0236
34 C4 17.0518 4.1390 2.7533 C.3 1 UNK -0.0446
35 C5 22.2432 6.2921 1.0626 C.3 1 UNK -0.0446
36 C6 19.8976 3.2410 0.3269 C.2 1 UNK 0.2340
37 C7 15.3624 1.8294 -0.3784 C.3 1 UNK 0.1042
38 C8 22.9931 2.5671 0.3104 C.2 1 UNK 0.2340
39 C9 23.0572 0.2954 -0.5105 C.3 1 UNK 0.1042
40 C10 16.5384 1.9384 0.5517 C.2 1 UNK 0.2341
41 C11 12.2254 -0.1790 0.2109 C.3 1 UNK 0.1008
42 C12 16.6532 5.4900 3.3751 C.3 1 UNK -0.0626
43 C13 17.3420 3.1234 3.8743 C.3 1 UNK -0.0626
44 C14 14.8189 3.2414 -0.6806 C.3 1 UNK 0.0143
45 C15 22.1510 6.7676 -0.4000 C.3 1 UNK -0.0626
46 C16 22.9791 7.3544 1.8998 C.3 1 UNK -0.0626
47 C17 12.8242 -1.5508 0.5771 C.3 1 UNK -0.0103
48 C18 24.3020 0.4400 -1.4121 C.3 1 UNK 0.0143
49 C19 13.2619 0.6394 -0.5069 C.2 1 UNK 0.2340
50 C20 20.0391 -1.9670 -0.7350 C.3 1 UNK 0.1042
51 C21 8.7668 -1.1113 -1.0056 C.3 1 UNK 0.1042
52 C22 22.0902 -0.7290 -1.0402 C.2 1 UNK 0.2341
53 C23 13.7857 -1.3931 1.7699 C.3 1 UNK 0.0138
54 C24 -4.6275 -5.2742 0.5974 C.3 1 UNK -0.0441
55 C25 -3.0913 -5.1635 0.6180 C.3 1 UNK -0.0500
56 C26 16.8650 -3.3435 0.8055 C.3 1 UNK 0.1252
57 C27 14.3446 3.9209 0.6191 C.3 1 UNK -0.0332
58 C28 9.9605 -0.9675 -0.1013 C.2 1 UNK 0.2341
59 C29 -2.6677 -3.9209 1.4237 C.3 1 UNK -0.0446
60 C30 20.7316 -3.3444 -0.7128 C.3 1 UNK 0.0143
61 C31 5.7080 -3.1872 -0.2835 C.3 1 UNK 0.1252
62 C32 9.2067 -1.6096 -2.3966 C.3 1 UNK 0.0143
63 C33 23.9284 1.1154 -2.7456 C.3 1 UNK -0.0332
64 C34 18.8393 -2.0235 0.1715 C.2 1 UNK 0.2342
65 C35 -5.1432 -5.5700 2.0202 C.3 1 UNK -0.0533
66 C36 17.3185 -3.7821 2.2174 C.3 1 UNK 0.0792
67 C37 1.9334 -3.3084 -0.2991 C.3 1 UNK 0.1041
68 C38 15.8658 -2.2189 0.8611 C.2 1 UNK 0.2359
69 C39 -1.1614 -4.0042 1.7395 C.3 1 UNK 0.0240
70 C40 6.5714 -2.1135 -0.8837 C.2 1 UNK 0.2365
71 C41 6.2442 -4.5625 -0.7311 C.3 1 UNK 0.0792
72 C42 -5.0403 -6.4130 -0.3540 C.3 1 UNK -0.0624
73 C43 20.1977 -4.2107 -1.8685 C.3 1 UNK -0.0332
74 C44 1.7291 -4.2018 -1.5387 C.3 1 UNK 0.0143
75 C45 3.3535 -3.4320 0.1798 C.2 1 UNK 0.2342
76 C46 9.6369 -0.4130 -3.2658 C.3 1 UNK -0.0332
77 C47 -0.3050 -3.5377 0.5950 C.2 1 UNK 0.2136
78 C48 -6.6825 -5.5237 2.0465 C.3 1 UNK -0.0650
79 C49 17.6441 -2.5951 3.1441 C.3 1 UNK -0.0367
80 C50 5.5126 -5.6990 0.0070 C.3 1 UNK -0.0367
81 C51 2.2016 -3.4588 -2.8019 C.3 1 UNK -0.0332
82 H 18.2244 -5.4028 1.5364 H 1 UNK 0.2099
83 H1 6.5436 -4.0021 -2.6041 H 1 UNK 0.2099
84 H2 20.8765 3.7546 2.0322 H 1 UNK 0.1495
85 H3 17.4832 3.2250 -0.7063 H 1 UNK 0.1495
86 H4 21.4965 1.7167 -0.7673 H 1 UNK 0.1495
87 H5 14.3758 0.7779 1.1847 H 1 UNK 0.1495
88 H6 11.0234 0.0041 -1.5346 H 1 UNK 0.1495
89 H7 20.8307 -0.4476 0.5323 H 1 UNK 0.1495
90 H8 14.7461 -3.2340 2.2186 H 1 UNK 0.1487
91 H9 8.1477 -2.7159 0.2452 H 1 UNK 0.1495
92 H10 18.1673 -3.6394 -0.8355 H 1 UNK 0.1496
93 H11 4.0824 -2.6335 -1.5426 H 1 UNK 0.1496
94 H12 1.3680 -4.1317 1.5781 H 1 UNK 0.1495
95 H13 14.0693 5.8299 1.3111 H 1 UNK 0.1994
96 H14 13.7693 5.6503 -0.3174 H 1 UNK 0.1994
97 H15 15.3377 5.6734 0.2429 H 1 UNK 0.1994
98 H16 24.8795 1.6935 -4.4661 H 1 UNK 0.1994
99 H17 25.5163 0.3213 -3.7690 H 1 UNK 0.1994
100 H18 25.8220 1.8149 -3.0981 H 1 UNK 0.1994
101 H19 18.9778 -5.8423 -2.0966 H 1 UNK 0.1994
102 H20 18.5469 -4.8467 -0.8327 H 1 UNK 0.1994
103 H21 19.8660 -5.8532 -0.6876 H 1 UNK 0.1994
104 H22 8.7559 1.2258 -4.1258 H 1 UNK 0.1994
105 H23 8.0757 0.7758 -2.6735 H 1 UNK 0.1994
106 H24 7.7666 -0.1119 -4.0486 H 1 UNK 0.1994
107 H25 3.8008 -3.5181 -4.0821 H 1 UNK 0.1994
108 H26 3.3791 -5.0031 -3.4566 H 1 UNK 0.1994
109 H27 4.1817 -3.8962 -2.5053 H 1 UNK 0.1994
110 H28 18.7311 2.2012 1.7403 H 1 UNK 0.0594
111 H29 22.0674 4.1999 -0.6079 H 1 UNK 0.0594
112 H30 18.1381 5.1292 1.1916 H 1 UNK 0.0290
113 H31 19.1378 4.5469 2.5137 H 1 UNK 0.0290
114 H32 23.9728 5.0772 0.6832 H 1 UNK 0.0290
115 H33 23.1261 4.6756 2.1624 H 1 UNK 0.0290
116 H34 16.2505 3.7733 2.1459 H 1 UNK 0.0296
117 H35 21.2553 6.1489 1.4479 H 1 UNK 0.0296
118 H36 15.6749 1.3586 -1.2870 H 1 UNK 0.0596
119 H37 23.3977 -0.0405 0.4467 H 1 UNK 0.0596
120 H38 11.9346 0.3286 1.1068 H 1 UNK 0.0595
121 H39 17.4558 5.8539 3.9820 H 1 UNK 0.0232
122 H40 15.7795 5.3607 3.9791 H 1 UNK 0.0232
123 H41 16.4473 6.1942 2.5963 H 1 UNK 0.0232
124 H42 18.1430 3.4850 4.4846 H 1 UNK 0.0232
125 H43 17.6187 2.1845 3.4421 H 1 UNK 0.0232
126 H44 16.4658 2.9951 4.4750 H 1 UNK 0.0232
127 H45 13.9956 3.1650 -1.3598 H 1 UNK 0.0340
128 H46 15.5997 3.8293 -1.1161 H 1 UNK 0.0340
129 H47 23.1365 6.9125 -0.7907 H 1 UNK 0.0232
130 H48 21.6115 7.6907 -0.4416 H 1 UNK 0.0232
131 H49 21.6410 6.0298 -0.9834 H 1 UNK 0.0232
132 H50 23.9661 7.4941 1.5109 H 1 UNK 0.0232
133 H51 23.0395 7.0279 2.9170 H 1 UNK 0.0232
134 H52 22.4431 8.2793 1.8533 H 1 UNK 0.0232
135 H53 13.3599 -1.9412 -0.2629 H 1 UNK 0.0303
136 H54 12.0355 -2.2232 0.8430 H 1 UNK 0.0303
137 H55 24.7075 -0.5301 -1.6104 H 1 UNK 0.0340
138 H56 25.0251 1.0467 -0.9081 H 1 UNK 0.0340
139 H57 19.7119 -1.7132 -1.7216 H 1 UNK 0.0596
140 H58 8.2941 -0.1555 -1.0948 H 1 UNK 0.0596
141 H59 14.2369 -0.4233 1.7415 H 1 UNK 0.0463
142 H60 13.2456 -1.5017 2.6872 H 1 UNK 0.0463
143 H61 -5.0509 -4.3528 0.2560 H 1 UNK 0.0298
144 H62 -2.7280 -5.0773 -0.3847 H 1 UNK 0.0268
145 H63 -2.6805 -6.0385 1.0767 H 1 UNK 0.0268
146 H64 16.3511 -4.1688 0.3586 H 1 UNK 0.0621
147 H65 13.3433 3.6134 0.8375 H 1 UNK 0.0814
148 H66 14.9886 3.6375 1.4253 H 1 UNK 0.0814
149 H67 -3.2224 -3.8821 2.3378 H 1 UNK 0.0270
150 H68 -2.8643 -3.0392 0.8503 H 1 UNK 0.0270
151 H69 20.5288 -3.8298 0.2190 H 1 UNK 0.0340
152 H70 21.7874 -3.2128 -0.8263 H 1 UNK 0.0340
153 H71 5.7473 -3.1113 0.7831 H 1 UNK 0.0621
154 H72 8.3900 -2.1157 -2.8676 H 1 UNK 0.0340
155 H73 10.0317 -2.2821 -2.2870 H 1 UNK 0.0340
156 H74 23.2009 0.5190 -3.2555 H 1 UNK 0.0814
157 H75 23.5225 2.0862 -2.5513 H 1 UNK 0.0814
158 H76 -4.7556 -4.8369 2.6965 H 1 UNK 0.0265
159 H77 -4.8175 -6.5458 2.3146 H 1 UNK 0.0265
160 H78 16.4925 -4.2977 2.6611 H 1 UNK 0.0614
161 H79 1.7355 -2.2889 -0.5565 H 1 UNK 0.0596
162 H80 -0.9133 -5.0212 1.9611 H 1 UNK 0.0358
163 H81 -0.9684 -3.3609 2.5724 H 1 UNK 0.0358
164 H82 7.2853 -4.6110 -0.4888 H 1 UNK 0.0614
165 H83 -4.6168 -7.3343 -0.0124 H 1 UNK 0.0232
166 H84 -4.6839 -6.2006 -1.3403 H 1 UNK 0.0232
167 H85 -6.1070 -6.4952 -0.3702 H 1 UNK 0.0232
168 H86 19.6359 -3.5985 -2.5426 H 1 UNK 0.0814
169 H87 21.0200 -4.6549 -2.3896 H 1 UNK 0.0814
170 H88 0.6910 -4.4424 -1.6357 H 1 UNK 0.0340
171 H89 2.2987 -5.1003 -1.4239 H 1 UNK 0.0340
172 H90 10.3740 0.1602 -2.7432 H 1 UNK 0.0814
173 H91 10.0487 -0.7716 -4.1860 H 1 UNK 0.0814
174 H92 -7.0151 -4.5500 1.7530 H 1 UNK 0.0230
175 H93 -7.0288 -5.7355 3.0365 H 1 UNK 0.0230
176 H94 -7.0729 -6.2534 1.3683 H 1 UNK 0.0230
177 H95 18.4685 -2.0443 2.7419 H 1 UNK 0.0255
178 H96 17.9003 -2.9614 4.1163 H 1 UNK 0.0255
179 H97 16.7896 -1.9553 3.2178 H 1 UNK 0.0255
180 H98 4.4691 -5.6623 -0.2266 H 1 UNK 0.0255
181 H99 5.6462 -5.5829 1.0623 H 1 UNK 0.0255
182 H100 5.9143 -6.6414 -0.3018 H 1 UNK 0.0255
183 H101 1.4757 -3.5796 -3.5787 H 1 UNK 0.0814
184 H102 2.3185 -2.4186 -2.5799 H 1 UNK 0.0814
@<TRIPOS>BOND
1 36 1 2
2 38 2 2
3 40 3 2
4 49 4 2
5 52 5 2
6 58 6 2
7 64 8 2
8 68 10 2
9 70 11 2
10 75 12 2
11 77 13 2
12 14 31 1
13 36 14 am
14 15 30 1
15 40 15 am
16 38 16 am
17 16 39 1
18 17 37 1
19 49 17 am
20 58 18 am
21 50 19 1
22 19 52 am
23 53 20 1
24 20 68 am
25 70 21 am
26 56 22 1
27 22 64 am
28 75 23 am
29 24 77 am
30 57 25 1
31 63 26 1
32 73 27 1
33 76 28 1
34 81 29 1
35 30 32 1
36 30 36 1
37 31 33 1
38 31 38 1
39 32 34 1
40 33 35 1
41 34 42 1
42 34 43 1
43 35 45 1
44 35 46 1
45 37 40 1
46 37 44 1
47 39 48 1
48 52 39 1
49 18 41 1
50 41 47 1
51 41 49 1
52 44 57 1
53 47 53 1
54 48 63 1
55 50 60 1
56 64 50 1
57 21 51 1
58 51 58 1
59 51 62 1
60 55 54 1
61 54 65 1
62 54 72 1
63 59 55 1
64 56 66 1
65 68 56 1
66 69 59 1
67 60 73 1
68 23 61 1
69 61 70 1
70 61 71 1
71 62 76 1
72 65 78 1
73 66 7 1
74 66 79 1
75 67 24 1
76 74 67 1
77 67 75 1
78 77 69 1
79 71 9 1
80 71 80 1
81 74 81 1
82 7 82 1
83 9 83 1
84 14 84 1
85 15 85 1
86 16 86 1
87 17 87 1
88 18 88 1
89 19 89 1
90 20 90 1
91 21 91 1
92 22 92 1
93 23 93 1
94 24 94 1
95 25 95 1
96 25 96 1
97 25 97 1
98 26 98 1
99 26 99 1
100 26 100 1
101 27 101 1
102 27 102 1
103 27 103 1
104 28 104 1
105 28 105 1
106 28 106 1
107 29 107 1
108 29 108 1
109 29 109 1
110 30 110 1
111 31 111 1
112 32 112 1
113 32 113 1
114 33 114 1
115 33 115 1
116 34 116 1
117 35 117 1
118 37 118 1
119 39 119 1
120 41 120 1
121 42 121 1
122 42 122 1
123 42 123 1
124 43 124 1
125 43 125 1
126 43 126 1
127 44 127 1
128 44 128 1
129 45 129 1
130 45 130 1
131 45 131 1
132 46 132 1
133 46 133 1
134 46 134 1
135 47 135 1
136 47 136 1
137 48 137 1
138 48 138 1
139 50 139 1
140 51 140 1
141 53 141 1
142 53 142 1
143 54 143 1
144 55 144 1
145 55 145 1
146 56 146 1
147 57 147 1
148 57 148 1
149 59 149 1
150 59 150 1
151 60 151 1
152 60 152 1
153 61 153 1
154 62 154 1
155 62 155 1
156 63 156 1
157 63 157 1
158 65 158 1
159 65 159 1
160 66 160 1
161 67 161 1
162 69 162 1
163 69 163 1
164 71 164 1
165 72 165 1
166 72 166 1
167 72 167 1
168 73 168 1
169 73 169 1
170 74 170 1
171 74 171 1
172 76 172 1
173 76 173 1
174 78 174 1
175 78 175 1
176 78 176 1
177 79 177 1
178 79 178 1
179 79 179 1
180 80 180 1
181 80 181 1
182 80 182 1
183 81 183 1
184 81 184 1
@<TRIPOS>MOLECULE
FDBD00666
58 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.5781 -0.1424 -0.0062 O.3 1 UNK -0.4589
2 O1 -0.3266 -1.2965 -1.7912 O.2 1 UNK -0.2502
3 N 4.1946 0.5096 -0.3173 N.4 1 UNK 0.2372
4 C -1.7168 -0.6328 0.0716 C.3 1 UNK 0.0706
5 C1 -2.0025 0.8610 0.2143 C.3 1 UNK -0.0253
6 C2 -2.8560 -1.3114 -0.7111 C.3 1 UNK -0.0370
7 C3 -1.5440 -1.2683 1.4635 C.3 1 UNK -0.0370
8 C4 -2.1053 1.5271 -1.1644 C.3 1 UNK -0.0492
9 C5 -3.2817 1.0926 1.0298 C.3 1 UNK -0.0492
10 C6 -2.7314 -2.8352 -0.7445 C.3 1 UNK -0.0520
11 C7 -1.4292 -2.7924 1.4127 C.3 1 UNK -0.0520
12 C8 -2.4434 3.0118 -1.0492 C.3 1 UNK -0.0528
13 C9 -3.6181 2.5780 1.1412 C.3 1 UNK -0.0528
14 C10 -2.5933 -3.4209 0.6558 C.3 1 UNK -0.0530
15 C11 -3.7106 3.2385 -0.2308 C.3 1 UNK -0.0530
16 C12 -0.4269 -0.7442 -0.7039 C.2 1 UNK 0.3138
17 C13 1.8653 -0.1749 -0.6305 C.3 1 UNK 0.1320
18 C14 2.8637 0.5334 0.2712 C.3 1 UNK 0.0032
19 C15 4.8249 -0.7981 -0.1204 C.3 1 UNK -0.0347
20 C16 5.0332 1.5659 0.2546 C.3 1 UNK -0.0347
21 C17 6.1871 -0.8574 -0.7905 C.3 1 UNK -0.0245
22 C18 5.2391 1.3568 1.7452 C.3 1 UNK -0.0245
23 H 4.0995 0.6770 -1.3190 H 1 UNK 0.2034
24 H1 -1.1865 1.3103 0.7408 H 1 UNK 0.0311
25 H2 -2.8439 -0.9460 -1.7167 H 1 UNK 0.0276
26 H3 -3.7726 -1.0756 -0.2120 H 1 UNK 0.0276
27 H4 -2.3909 -1.0097 2.0642 H 1 UNK 0.0276
28 H5 -0.6319 -0.8916 1.8771 H 1 UNK 0.0276
29 H6 -2.8722 1.0394 -1.7291 H 1 UNK 0.0268
30 H7 -1.1563 1.4373 -1.6504 H 1 UNK 0.0268
31 H8 -3.1434 0.6935 2.0129 H 1 UNK 0.0268
32 H9 -4.0906 0.6037 0.5283 H 1 UNK 0.0268
33 H10 -1.8675 -3.0999 -1.3177 H 1 UNK 0.0266
34 H11 -3.6214 -3.2328 -1.1858 H 1 UNK 0.0266
35 H12 -1.4201 -3.1729 2.4127 H 1 UNK 0.0266
36 H13 -0.5242 -3.0416 0.8991 H 1 UNK 0.0266
37 H14 -2.5881 3.4119 -2.0310 H 1 UNK 0.0265
38 H15 -1.6324 3.5016 -0.5520 H 1 UNK 0.0265
39 H16 -2.8539 3.0652 1.7101 H 1 UNK 0.0265
40 H17 -4.5700 2.6700 1.6212 H 1 UNK 0.0265
41 H18 -2.4278 -4.4751 0.5768 H 1 UNK 0.0265
42 H19 -3.4941 -3.2157 1.1955 H 1 UNK 0.0265
43 H20 -4.5441 2.8255 -0.7596 H 1 UNK 0.0265
44 H21 -3.8329 4.2918 -0.0878 H 1 UNK 0.0265
45 H22 1.8190 0.3225 -1.5767 H 1 UNK 0.0752
46 H23 2.1696 -1.1890 -0.7848 H 1 UNK 0.0752
47 H24 2.5569 1.5497 0.4051 H 1 UNK 0.0848
48 H25 2.8950 0.0281 1.2139 H 1 UNK 0.0848
49 H26 4.1962 -1.5554 -0.5400 H 1 UNK 0.0812
50 H27 4.9564 -0.9564 0.9296 H 1 UNK 0.0812
51 H28 4.5588 2.5120 0.0971 H 1 UNK 0.0812
52 H29 5.9884 1.5382 -0.2267 H 1 UNK 0.0812
53 H30 6.0740 -0.7008 -1.8429 H 1 UNK 0.0281
54 H31 6.6280 -1.8170 -0.6180 H 1 UNK 0.0281
55 H32 6.8187 -0.0962 -0.3825 H 1 UNK 0.0281
56 H33 4.2923 1.3816 2.2430 H 1 UNK 0.0281
57 H34 5.8654 2.1337 2.1312 H 1 UNK 0.0281
58 H35 5.7046 0.4078 1.9113 H 1 UNK 0.0281
@<TRIPOS>BOND
1 1 16 1
2 1 17 1
3 2 16 2
4 3 18 1
5 3 19 1
6 3 20 1
7 4 5 1
8 4 6 1
9 4 7 1
10 4 16 1
11 5 8 1
12 5 9 1
13 6 10 1
14 7 11 1
15 8 12 1
16 9 13 1
17 10 14 1
18 11 14 1
19 12 15 1
20 13 15 1
21 17 18 1
22 19 21 1
23 20 22 1
24 3 23 1
25 5 24 1
26 6 25 1
27 6 26 1
28 7 27 1
29 7 28 1
30 8 29 1
31 8 30 1
32 9 31 1
33 9 32 1
34 10 33 1
35 10 34 1
36 11 35 1
37 11 36 1
38 12 37 1
39 12 38 1
40 13 39 1
41 13 40 1
42 14 41 1
43 14 42 1
44 15 43 1
45 15 44 1
46 17 45 1
47 17 46 1
48 18 47 1
49 18 48 1
50 19 49 1
51 19 50 1
52 20 51 1
53 20 52 1
54 21 53 1
55 21 54 1
56 21 55 1
57 22 56 1
58 22 57 1
59 22 58 1
@<TRIPOS>MOLECULE
FDBD00667
45 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 7.0371 -1.3829 0.3744 O.3 1 UNK -0.3693
2 N 4.6786 0.0234 -0.3747 N.4 1 UNK 0.2396
3 N1 1.1792 1.2363 0.0300 N.pl3 1 UNK -0.3224
4 N2 -0.5081 -0.4101 -0.2506 N.ar 1 UNK -0.1335
5 N3 -1.8171 -0.7789 -0.2608 N.ar 1 UNK -0.1475
6 C 4.6434 -1.0653 0.6117 C.3 1 UNK -0.0078
7 C1 5.9917 0.6828 -0.3502 C.3 1 UNK -0.0078
8 C2 3.6093 0.9870 -0.1224 C.3 1 UNK -0.0159
9 C3 5.7754 -2.0509 0.3361 C.3 1 UNK 0.0878
10 C4 7.0913 -0.3443 -0.6040 C.3 1 UNK 0.0878
11 C5 2.2576 0.2954 -0.2458 C.3 1 UNK 0.0506
12 C6 -0.1526 0.8816 0.0243 C.ar 1 UNK 0.1443
13 C7 -1.1336 1.8395 0.2985 C.ar 1 UNK -0.0069
14 C8 -2.4655 1.4644 0.2881 C.ar 1 UNK -0.0277
15 C9 -2.7634 0.1467 0.0039 C.ar 1 UNK 0.0937
16 C10 -0.7680 3.2528 0.6006 C.3 1 UNK -0.0363
17 C11 -4.1232 -0.3318 -0.0283 C.ar 1 UNK 0.0021
18 C12 -5.1622 0.5283 -0.3934 C.ar 1 UNK -0.0525
19 C13 -4.4091 -1.6583 0.3052 C.ar 1 UNK -0.0525
20 C14 -6.4777 0.0653 -0.4249 C.ar 1 UNK -0.0611
21 C15 -5.7245 -2.1214 0.2737 C.ar 1 UNK -0.0611
22 C16 -6.7587 -1.2596 -0.0912 C.ar 1 UNK -0.0617
23 H 4.5299 -0.3727 -1.3028 H 1 UNK 0.2036
24 H1 1.4136 2.1713 0.2302 H 1 UNK 0.1477
25 H2 3.7049 -1.5748 0.5447 H 1 UNK 0.0837
26 H3 4.7629 -0.6562 1.5931 H 1 UNK 0.0837
27 H4 6.1435 1.1364 0.6069 H 1 UNK 0.0837
28 H5 6.0250 1.4317 -1.1137 H 1 UNK 0.0837
29 H6 3.6695 1.7809 -0.8373 H 1 UNK 0.0830
30 H7 3.7157 1.3849 0.8651 H 1 UNK 0.0830
31 H8 5.7613 -2.8208 1.0791 H 1 UNK 0.0613
32 H9 5.6368 -2.4758 -0.6361 H 1 UNK 0.0613
33 H10 6.9592 -0.7692 -1.5771 H 1 UNK 0.0613
34 H11 8.0422 0.1423 -0.5416 H 1 UNK 0.0613
35 H12 2.1465 -0.0872 -1.2389 H 1 UNK 0.0514
36 H13 2.2106 -0.5045 0.4634 H 1 UNK 0.0514
37 H14 -3.2126 2.1481 0.4865 H 1 UNK 0.0643
38 H15 0.2959 3.3613 0.5653 H 1 UNK 0.0279
39 H16 -1.1207 3.5115 1.5771 H 1 UNK 0.0279
40 H17 -1.2168 3.8999 -0.1238 H 1 UNK 0.0279
41 H18 -4.9557 1.5088 -0.6404 H 1 UNK 0.0624
42 H19 -3.6450 -2.2971 0.5755 H 1 UNK 0.0624
43 H20 -7.2429 0.7029 -0.6950 H 1 UNK 0.0618
44 H21 -5.9325 -3.1017 0.5204 H 1 UNK 0.0618
45 H22 -7.7319 -1.6022 -0.1143 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 1
2 1 10 1
3 2 6 1
4 2 7 1
5 2 8 1
6 3 11 1
7 3 12 1
8 4 5 ar
9 4 12 ar
10 5 15 ar
11 6 9 1
12 7 10 1
13 8 11 1
14 12 13 ar
15 13 14 ar
16 13 16 1
17 14 15 ar
18 15 17 1
19 17 18 ar
20 17 19 ar
21 18 20 ar
22 19 21 ar
23 20 22 ar
24 21 22 ar
25 2 23 1
26 3 24 1
27 6 25 1
28 6 26 1
29 7 27 1
30 7 28 1
31 8 29 1
32 8 30 1
33 9 31 1
34 9 32 1
35 10 33 1
36 10 34 1
37 11 35 1
38 11 36 1
39 14 37 1
40 16 38 1
41 16 39 1
42 16 40 1
43 18 41 1
44 19 42 1
45 20 43 1
46 21 44 1
47 22 45 1
@<TRIPOS>MOLECULE
FDBD00668
39 40 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 6.8094 2.1722 0.7028 O.2 1 UNK -0.2602
2 O1 5.3587 -2.1098 0.5394 O.2 1 UNK -0.2462
3 O2 -0.3972 2.7485 -0.5623 O.2 1 UNK -0.2977
4 N 6.0570 0.0189 0.6311 N.ar 1 UNK -0.2554
5 N1 7.4805 -1.7542 -0.0517 N.ar 1 UNK -0.2773
6 N2 9.5039 1.1242 -0.2589 N.ar 1 UNK -0.1780
7 N3 9.8003 -1.0049 -0.6483 N.ar 1 UNK -0.2890
8 C 4.7375 0.4281 1.0834 C.3 1 UNK 0.0312
9 C1 3.8562 0.7542 -0.1363 C.3 1 UNK -0.0343
10 C2 2.4375 1.1120 0.3413 C.3 1 UNK -0.0448
11 C3 8.3421 0.5084 0.0063 C.ar 1 UNK 0.3148
12 C4 6.9977 0.9869 0.4808 C.ar 1 UNK 0.3304
13 C5 8.5322 -0.8302 -0.2397 C.ar 1 UNK 0.1979
14 C6 6.2676 -1.3099 0.3785 C.ar 1 UNK 0.3335
15 C7 1.5526 1.4279 -0.8789 C.3 1 UNK 0.0056
16 C8 10.4119 0.2048 -0.6633 C.ar 1 UNK 0.2473
17 C9 7.7038 -3.1637 -0.3192 C.3 1 UNK 0.0182
18 C10 9.7477 2.5172 -0.1368 C.3 1 UNK 0.1427
19 C11 0.1370 1.6591 -0.4354 C.2 1 UNK 0.1303
20 C12 -0.5957 0.4951 0.1667 C.3 1 UNK -0.0061
21 H 10.2140 -1.8637 -0.8944 H 1 UNK 0.1725
22 H1 4.8258 1.2965 1.7022 H 1 UNK 0.0494
23 H2 4.2905 -0.3655 1.6449 H 1 UNK 0.0494
24 H3 3.8115 -0.0973 -0.7827 H 1 UNK 0.0283
25 H4 4.2743 1.5827 -0.6690 H 1 UNK 0.0283
26 H5 2.4815 1.9680 0.9818 H 1 UNK 0.0270
27 H6 2.0224 0.2860 0.8801 H 1 UNK 0.0270
28 H7 1.5809 0.6039 -1.5609 H 1 UNK 0.0341
29 H8 1.9194 2.3092 -1.3622 H 1 UNK 0.0341
30 H9 11.3904 0.3909 -0.9335 H 1 UNK 0.1599
31 H10 8.7124 -3.3094 -0.6452 H 1 UNK 0.0458
32 H11 7.0309 -3.4927 -1.0833 H 1 UNK 0.0458
33 H12 7.5326 -3.7277 0.5738 H 1 UNK 0.0458
34 H13 8.8584 3.0066 0.2015 H 1 UNK 0.0994
35 H14 10.0332 2.9141 -1.0886 H 1 UNK 0.0994
36 H15 10.5353 2.6810 0.5687 H 1 UNK 0.0994
37 H16 -1.5860 0.7978 0.4361 H 1 UNK 0.0306
38 H17 -0.0757 0.1591 1.0394 H 1 UNK 0.0306
39 H18 -0.6476 -0.3011 -0.5462 H 1 UNK 0.0306
@<TRIPOS>BOND
1 12 1 2
2 14 2 2
3 19 3 2
4 8 4 1
5 4 12 ar
6 4 14 ar
7 5 13 ar
8 14 5 ar
9 5 17 1
10 11 6 ar
11 6 16 ar
12 6 18 1
13 13 7 ar
14 7 16 ar
15 9 8 1
16 10 9 1
17 15 10 1
18 12 11 ar
19 11 13 ar
20 15 19 1
21 19 20 1
22 7 21 1
23 8 22 1
24 8 23 1
25 9 24 1
26 9 25 1
27 10 26 1
28 10 27 1
29 15 28 1
30 15 29 1
31 16 30 1
32 17 31 1
33 17 32 1
34 17 33 1
35 18 34 1
36 18 35 1
37 18 36 1
38 20 37 1
39 20 38 1
40 20 39 1
@<TRIPOS>MOLECULE
FDBD00669
48 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.5215 0.4055 -0.1367 O.3 1 UNK -0.4558
2 O1 -4.6304 -0.2906 0.7613 O.3 1 UNK -0.4901
3 O2 0.9373 2.6183 -0.3843 O.2 1 UNK -0.2450
4 N 5.1241 -0.2737 -0.5186 N.4 1 UNK 0.2372
5 N1 -2.5397 -2.1740 0.7640 N.pl3 1 UNK -0.3551
6 C 3.7087 -0.5524 -0.2782 C.3 1 UNK 0.0032
7 C1 5.7492 0.2730 0.6852 C.3 1 UNK -0.0347
8 C2 5.8180 -1.4870 -0.9490 C.3 1 UNK -0.0347
9 C3 2.8887 0.7252 -0.3591 C.3 1 UNK 0.1323
10 C4 7.2057 0.6259 0.4355 C.3 1 UNK -0.0245
11 C5 5.7767 -2.5552 0.1306 C.3 1 UNK -0.0245
12 C6 -0.7396 0.9856 0.0708 C.ar 1 UNK 0.0610
13 C7 0.6487 1.4499 -0.1768 C.2 1 UNK 0.3394
14 C8 -3.3487 0.1144 0.5359 C.ar 1 UNK 0.1411
15 C9 -2.2974 -0.8024 0.5330 C.ar 1 UNK 0.0676
16 C10 -0.9929 -0.3668 0.3003 C.ar 1 UNK -0.0235
17 C11 -1.7910 1.9024 0.0738 C.ar 1 UNK -0.0442
18 C12 -5.5797 -0.0405 -0.2729 C.3 1 UNK 0.0894
19 C13 -3.0955 1.4669 0.3062 C.ar 1 UNK -0.0173
20 C14 -6.6606 -1.1091 -0.2174 C.3 1 UNK -0.0215
21 C15 -7.7031 -0.9151 -1.3038 C.3 1 UNK -0.0622
22 H 5.1949 0.4202 -1.2628 H 1 UNK 0.2034
23 H1 -3.4571 -2.4908 0.9292 H 1 UNK 0.1424
24 H2 -1.7913 -2.8136 0.7599 H 1 UNK 0.1424
25 H3 3.5955 -0.9814 0.6955 H 1 UNK 0.0848
26 H4 3.3600 -1.2332 -1.0264 H 1 UNK 0.0848
27 H5 5.6955 -0.4548 1.4677 H 1 UNK 0.0812
28 H6 5.2272 1.1647 0.9632 H 1 UNK 0.0812
29 H7 6.8384 -1.2478 -1.1646 H 1 UNK 0.0812
30 H8 5.3275 -1.8669 -1.8208 H 1 UNK 0.0812
31 H9 3.2229 1.4152 0.3873 H 1 UNK 0.0752
32 H10 3.0057 1.1724 -1.3241 H 1 UNK 0.0752
33 H11 7.7435 -0.2559 0.1559 H 1 UNK 0.0281
34 H12 7.6314 1.0355 1.3276 H 1 UNK 0.0281
35 H13 7.2680 1.3466 -0.3529 H 1 UNK 0.0281
36 H14 6.2637 -2.1914 1.0111 H 1 UNK 0.0281
37 H15 6.2787 -3.4337 -0.2175 H 1 UNK 0.0281
38 H16 4.7586 -2.7929 0.3584 H 1 UNK 0.0281
39 H17 -0.2151 -1.0451 0.2979 H 1 UNK 0.0645
40 H18 -1.6036 2.9029 -0.0959 H 1 UNK 0.0627
41 H19 -5.0913 -0.0725 -1.2244 H 1 UNK 0.0696
42 H20 -6.0179 0.9262 -0.1372 H 1 UNK 0.0696
43 H21 -3.8733 2.1451 0.3082 H 1 UNK 0.0655
44 H22 -7.1427 -1.0646 0.7368 H 1 UNK 0.0295
45 H23 -6.1952 -2.0605 -0.3698 H 1 UNK 0.0295
46 H24 -8.1834 0.0319 -1.1722 H 1 UNK 0.0231
47 H25 -8.4318 -1.6962 -1.2424 H 1 UNK 0.0231
48 H26 -7.2288 -0.9443 -2.2625 H 1 UNK 0.0231
@<TRIPOS>BOND
1 1 9 1
2 1 13 1
3 2 14 1
4 2 18 1
5 3 13 2
6 4 6 1
7 4 7 1
8 4 8 1
9 5 15 1
10 6 9 1
11 7 10 1
12 8 11 1
13 12 13 1
14 12 16 ar
15 12 17 ar
16 14 15 ar
17 14 19 ar
18 15 16 ar
19 17 19 ar
20 18 20 1
21 20 21 1
22 4 22 1
23 5 23 1
24 5 24 1
25 6 25 1
26 6 26 1
27 7 27 1
28 7 28 1
29 8 29 1
30 8 30 1
31 9 31 1
32 9 32 1
33 10 33 1
34 10 34 1
35 10 35 1
36 11 36 1
37 11 37 1
38 11 38 1
39 16 39 1
40 17 40 1
41 18 41 1
42 18 42 1
43 19 43 1
44 20 44 1
45 20 45 1
46 21 46 1
47 21 47 1
48 21 48 1
@<TRIPOS>MOLECULE
FDBD00670
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 5.8085 -0.5802 -0.0632 Cl 1 UNK -0.0815
2 S 3.7693 1.8229 0.6627 S.O2 1 UNK 0.0574
3 O -0.4949 -2.2165 -1.3957 O.2 1 UNK -0.2687
4 O1 2.6958 2.4401 1.4249 O.2 1 UNK -0.1532
5 O2 5.0836 1.6535 1.2612 O.2 1 UNK -0.1532
6 N -2.2513 -0.7668 0.1711 N.pl3 1 UNK -0.2474
7 N1 -0.8943 -0.6089 0.2300 N.am 1 UNK -0.2297
8 N2 3.9406 2.6466 -0.8230 N.3 1 UNK -0.2035
9 C -2.9572 -1.4353 1.2699 C.3 1 UNK 0.0437
10 C1 -4.4318 -0.9560 1.1909 C.3 1 UNK -0.0058
11 C2 -4.2971 0.2985 0.3881 C.ar 1 UNK -0.0230
12 C3 -3.0203 0.3568 -0.1833 C.ar 1 UNK 0.0511
13 C4 -2.8415 -2.9474 1.1455 C.3 1 UNK -0.0445
14 C5 -5.2416 1.2854 0.1651 C.ar 1 UNK -0.0567
15 C6 -2.6657 1.4262 -0.9923 C.ar 1 UNK -0.0389
16 C7 -4.8858 2.3642 -0.6450 C.ar 1 UNK -0.0614
17 C8 -3.6073 2.4344 -1.2191 C.ar 1 UNK -0.0599
18 C9 -0.0840 -1.3803 -0.5947 C.2 1 UNK 0.2603
19 C10 1.3807 -1.1677 -0.4580 C.ar 1 UNK 0.0401
20 C11 1.8382 0.0581 -0.0219 C.ar 1 UNK -0.0218
21 C12 3.2128 0.2567 0.1063 C.ar 1 UNK 0.1239
22 C13 2.2350 -2.2040 -0.7719 C.ar 1 UNK -0.0481
23 C14 4.0986 -0.7750 -0.2044 C.ar 1 UNK 0.0673
24 C15 3.6097 -2.0054 -0.6435 C.ar 1 UNK -0.0408
25 H -0.4957 0.0440 0.8497 H 1 UNK 0.1733
26 H1 4.2672 3.5971 -0.6491 H 1 UNK 0.1442
27 H2 3.0395 2.6786 -1.2999 H 1 UNK 0.1442
28 H3 -2.5337 -1.1879 2.2209 H 1 UNK 0.0518
29 H4 -4.8302 -0.7562 2.1637 H 1 UNK 0.0332
30 H5 -5.1012 -1.6748 0.7665 H 1 UNK 0.0332
31 H6 -3.2511 -3.2605 0.2079 H 1 UNK 0.0248
32 H7 -3.3808 -3.4132 1.9437 H 1 UNK 0.0248
33 H8 -1.8113 -3.2318 1.1975 H 1 UNK 0.0248
34 H9 -6.1820 1.2250 0.5859 H 1 UNK 0.0621
35 H10 -1.7268 1.4766 -1.4177 H 1 UNK 0.0637
36 H11 -5.5688 3.1170 -0.8235 H 1 UNK 0.0618
37 H12 -3.3593 3.2393 -1.8154 H 1 UNK 0.0618
38 H13 1.1749 0.8153 0.2056 H 1 UNK 0.0645
39 H14 1.8636 -3.1106 -1.0961 H 1 UNK 0.0625
40 H15 4.2650 -2.7688 -0.8734 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 23 1
2 2 4 2
3 2 5 2
4 2 8 1
5 2 21 1
6 3 18 2
7 6 7 1
8 6 9 1
9 6 12 1
10 7 18 am
11 9 10 1
12 9 13 1
13 10 11 1
14 11 12 ar
15 11 14 ar
16 12 15 ar
17 14 16 ar
18 15 17 ar
19 16 17 ar
20 18 19 1
21 19 20 ar
22 19 22 ar
23 20 21 ar
24 21 23 ar
25 22 24 ar
26 23 24 ar
27 7 25 1
28 8 26 1
29 8 27 1
30 9 28 1
31 10 29 1
32 10 30 1
33 13 31 1
34 13 32 1
35 13 33 1
36 14 34 1
37 15 35 1
38 16 36 1
39 17 37 1
40 20 38 1
41 22 39 1
42 24 40 1
@<TRIPOS>MOLECULE
FDBD00671
41 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.4677 -2.0386 -1.4039 O.2 1 UNK -0.2748
2 O1 -3.0917 -2.7753 1.0543 O.3 1 UNK -0.3939
3 N 0.4334 -1.6076 -0.1592 N.am 1 UNK -0.2969
4 N1 4.1318 1.7811 -0.2379 N.ar 1 UNK -0.2632
5 C -1.8106 -0.7579 0.6030 C.3 1 UNK 0.0838
6 C1 -0.9402 -1.5203 -0.4134 C.2 1 UNK 0.2255
7 C2 1.1317 -1.0253 0.9840 C.3 1 UNK 0.0398
8 C3 -1.9636 0.7059 0.2235 C.ar 1 UNK -0.0334
9 C4 1.2744 -2.3936 -1.0550 C.3 1 UNK 0.0122
10 C5 -3.2073 -1.3926 0.7337 C.3 1 UNK 0.0593
11 C6 2.1855 -0.0394 0.5549 C.ar 1 UNK -0.0273
12 C7 -2.1313 1.6424 1.2244 C.ar 1 UNK -0.0578
13 C8 -1.9299 1.0583 -1.1113 C.ar 1 UNK -0.0578
14 C9 1.3744 -3.8349 -0.5997 C.3 1 UNK -0.0493
15 C10 1.8909 0.8931 -0.4232 C.ar 1 UNK -0.0389
16 C11 3.4366 -0.0773 1.1434 C.ar 1 UNK -0.0389
17 C12 -2.2715 2.9859 0.8764 C.ar 1 UNK -0.0615
18 C13 -2.0700 2.4018 -1.4592 C.ar 1 UNK -0.0615
19 C14 -2.2408 3.3655 -0.4652 C.ar 1 UNK -0.0617
20 C15 2.8947 1.7779 -0.7831 C.ar 1 UNK 0.0279
21 C16 4.3712 0.8509 0.7135 C.ar 1 UNK 0.0279
22 H -3.9769 -3.1638 1.1340 H 1 UNK 0.2094
23 H1 -1.3055 -0.8216 1.5441 H 1 UNK 0.0466
24 H2 1.5988 -1.8106 1.5408 H 1 UNK 0.0514
25 H3 0.4131 -0.5039 1.5813 H 1 UNK 0.0514
26 H4 2.2552 -1.9664 -1.0752 H 1 UNK 0.0462
27 H5 0.8326 -2.3790 -2.0294 H 1 UNK 0.0462
28 H6 -3.7507 -0.8943 1.5092 H 1 UNK 0.0568
29 H7 -3.7246 -1.2924 -0.1976 H 1 UNK 0.0568
30 H8 -2.1526 1.3527 2.2147 H 1 UNK 0.0621
31 H9 -1.8030 0.3388 -1.8401 H 1 UNK 0.0621
32 H10 1.8146 -3.8713 0.3749 H 1 UNK 0.0245
33 H11 1.9832 -4.3846 -1.2868 H 1 UNK 0.0245
34 H12 0.3961 -4.2669 -0.5656 H 1 UNK 0.0245
35 H13 0.9601 0.9285 -0.8675 H 1 UNK 0.0636
36 H14 3.6650 -0.7696 1.8739 H 1 UNK 0.0636
37 H15 -2.3979 3.6989 1.6117 H 1 UNK 0.0618
38 H16 -2.0473 2.6828 -2.4519 H 1 UNK 0.0618
39 H17 -2.3445 4.3595 -0.7226 H 1 UNK 0.0618
40 H18 2.6850 2.4775 -1.5122 H 1 UNK 0.0829
41 H19 5.3079 0.8309 1.1463 H 1 UNK 0.0829
@<TRIPOS>BOND
1 1 6 2
2 2 10 1
3 3 6 am
4 3 7 1
5 3 9 1
6 4 20 ar
7 4 21 ar
8 5 6 1
9 5 8 1
10 5 10 1
11 7 11 1
12 8 12 ar
13 8 13 ar
14 9 14 1
15 11 15 ar
16 11 16 ar
17 12 17 ar
18 13 18 ar
19 15 20 ar
20 16 21 ar
21 17 19 ar
22 18 19 ar
23 2 22 1
24 5 23 1
25 7 24 1
26 7 25 1
27 9 26 1
28 9 27 1
29 10 28 1
30 10 29 1
31 12 30 1
32 13 31 1
33 14 32 1
34 14 33 1
35 14 34 1
36 15 35 1
37 16 36 1
38 17 37 1
39 18 38 1
40 19 39 1
41 20 40 1
42 21 41 1
@<TRIPOS>MOLECULE
FDBD00672
53 56 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 5.7198 -0.3918 -2.1529 O.3 1 UNK -0.3835
2 N 2.0411 -1.1508 -0.9601 N.4 1 UNK 0.2353
3 C 4.9892 0.7673 -0.1613 C.3 1 UNK -0.0010
4 C1 4.8527 0.7979 1.3785 C.3 1 UNK -0.0166
5 C2 2.8840 1.7014 0.5994 C.3 1 UNK -0.0220
6 C3 3.6247 1.2727 -0.6888 C.3 1 UNK -0.0404
7 C4 4.0657 2.1137 1.4964 C.3 1 UNK -0.0401
8 C5 5.4560 -0.5818 -0.7583 C.3 1 UNK 0.0991
9 C6 3.7183 -0.1151 1.7523 C.2 1 UNK -0.0842
10 C7 2.5769 0.4128 1.3073 C.2 1 UNK -0.0845
11 C8 4.4084 -1.7070 -0.5962 C.3 1 UNK 0.0208
12 C9 6.7542 -0.9925 -0.0604 C.ar 1 UNK -0.0157
13 C10 3.2726 -1.5864 -1.6315 C.3 1 UNK -0.0289
14 C11 7.9892 -0.6106 -0.5925 C.ar 1 UNK -0.0558
15 C12 6.7153 -1.7508 1.1137 C.ar 1 UNK -0.0558
16 C13 1.1312 -0.5139 -1.9246 C.3 1 UNK -0.0319
17 C14 1.3863 -2.2837 -0.2866 C.3 1 UNK -0.0319
18 C15 -0.0696 0.0850 -1.1660 C.3 1 UNK -0.0123
19 C16 0.1906 -1.7647 0.5366 C.3 1 UNK -0.0123
20 C17 -0.7978 -1.0342 -0.3947 C.3 1 UNK -0.0434
21 C18 9.1762 -0.9776 0.0465 C.ar 1 UNK -0.0614
22 C19 7.9004 -2.1182 1.7558 C.ar 1 UNK -0.0614
23 C20 9.1322 -1.7307 1.2224 C.ar 1 UNK -0.0617
24 H 4.9017 -0.1310 -2.6041 H 1 UNK 0.2106
25 H1 2.2856 -0.4625 -0.2482 H 1 UNK 0.2033
26 H2 5.7910 1.3979 -0.4844 H 1 UNK 0.0338
27 H3 5.7697 0.6200 1.9005 H 1 UNK 0.0347
28 H4 2.0724 2.3771 0.4273 H 1 UNK 0.0343
29 H5 3.0955 0.4917 -1.1937 H 1 UNK 0.0275
30 H6 3.7181 2.0647 -1.4022 H 1 UNK 0.0275
31 H7 4.6052 2.9506 1.1048 H 1 UNK 0.0277
32 H8 3.8258 2.4430 2.4858 H 1 UNK 0.0277
33 H9 3.8079 -1.0043 2.2684 H 1 UNK 0.0572
34 H10 1.6375 0.0032 1.4293 H 1 UNK 0.0572
35 H11 3.9886 -1.6503 0.3864 H 1 UNK 0.0348
36 H12 4.9009 -2.6442 -0.7510 H 1 UNK 0.0348
37 H13 3.5448 -0.8692 -2.3774 H 1 UNK 0.0815
38 H14 3.1092 -2.5376 -2.0935 H 1 UNK 0.0815
39 H15 8.0243 -0.0549 -1.4614 H 1 UNK 0.0621
40 H16 5.8066 -2.0405 1.5079 H 1 UNK 0.0621
41 H17 0.7841 -1.2440 -2.6256 H 1 UNK 0.0814
42 H18 1.6484 0.2614 -2.4502 H 1 UNK 0.0814
43 H19 2.0859 -2.7657 0.3639 H 1 UNK 0.0814
44 H20 1.0411 -2.9846 -1.0177 H 1 UNK 0.0814
45 H21 -0.7444 0.5350 -1.8639 H 1 UNK 0.0317
46 H22 0.2767 0.8269 -0.4771 H 1 UNK 0.0317
47 H23 0.5415 -1.0866 1.2863 H 1 UNK 0.0317
48 H24 -0.3045 -2.5897 1.0047 H 1 UNK 0.0317
49 H25 -1.2105 -1.7336 -1.0914 H 1 UNK 0.0269
50 H26 -1.5801 -0.6024 0.1939 H 1 UNK 0.0269
51 H27 10.0853 -0.6924 -0.3500 H 1 UNK 0.0618
52 H28 7.8660 -2.6755 2.6237 H 1 UNK 0.0618
53 H29 10.0084 -2.0004 1.6964 H 1 UNK 0.0618
@<TRIPOS>BOND
1 8 1 1
2 13 2 1
3 2 16 1
4 2 17 1
5 3 4 1
6 3 6 1
7 8 3 1
8 4 7 1
9 4 9 1
10 6 5 1
11 5 7 1
12 5 10 1
13 11 8 1
14 8 12 1
15 9 10 2
16 11 13 1
17 12 14 ar
18 12 15 ar
19 14 21 ar
20 15 22 ar
21 16 18 1
22 17 19 1
23 18 20 1
24 19 20 1
25 21 23 ar
26 22 23 ar
27 1 24 1
28 2 25 1
29 3 26 1
30 4 27 1
31 5 28 1
32 6 29 1
33 6 30 1
34 7 31 1
35 7 32 1
36 9 33 1
37 10 34 1
38 11 35 1
39 11 36 1
40 13 37 1
41 13 38 1
42 14 39 1
43 15 40 1
44 16 41 1
45 16 42 1
46 17 43 1
47 17 44 1
48 18 45 1
49 18 46 1
50 19 47 1
51 19 48 1
52 20 49 1
53 20 50 1
54 21 51 1
55 22 52 1
56 23 53 1
@<TRIPOS>MOLECULE
FDBD00673
30 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.3923 -0.5531 -1.0023 O.3 1 UNK -0.3078
2 O1 1.8880 2.3434 1.0678 O.3 1 UNK -0.3802
3 O2 3.8653 1.0931 -0.3151 O.3 1 UNK -0.3862
4 O3 1.8679 -3.2215 -0.2838 O.3 1 UNK -0.3924
5 O4 -3.4406 -1.8540 0.5635 O.2 1 UNK -0.2669
6 N -0.4685 0.7913 -0.4022 N.ar 1 UNK -0.0643
7 N1 -1.1659 -0.3029 -0.0614 N.ar 1 UNK -0.1361
8 N2 -2.5350 1.5008 -0.3852 N.ar 1 UNK -0.1642
9 N3 -4.8037 -0.0596 0.2197 N.am 1 UNK -0.3227
10 C 3.0429 0.2641 0.5061 C.3 1 UNK 0.1184
11 C1 1.7292 0.9690 0.7805 C.3 1 UNK 0.1750
12 C2 2.5982 -0.9473 -0.3074 C.3 1 UNK 0.1170
13 C3 0.9865 0.7451 -0.5279 C.3 1 UNK 0.3192
14 C4 2.2793 -2.1586 0.5578 C.3 1 UNK 0.0732
15 C5 -1.2891 1.8588 -0.5931 C.ar 1 UNK 0.2955
16 C6 -2.4105 0.1792 -0.0652 C.ar 1 UNK 0.2518
17 C7 -3.5364 -0.6477 0.2482 C.2 1 UNK 0.2821
18 H 2.3643 2.4454 1.9066 H 1 UNK 0.2103
19 H1 4.1538 1.8672 0.1932 H 1 UNK 0.2100
20 H2 1.6615 -4.0003 0.2564 H 1 UNK 0.2095
21 H3 -0.8468 -1.2128 0.1372 H 1 UNK 0.2387
22 H4 -5.6009 -0.5977 0.4297 H 1 UNK 0.1454
23 H5 -4.8993 0.8928 -0.0104 H 1 UNK 0.1454
24 H6 3.5972 0.0245 1.3894 H 1 UNK 0.0649
25 H7 1.2223 0.5966 1.6461 H 1 UNK 0.0716
26 H8 3.3928 -1.2338 -0.9642 H 1 UNK 0.0648
27 H9 1.2340 1.5367 -1.2039 H 1 UNK 0.1468
28 H10 3.1512 -2.4496 1.1055 H 1 UNK 0.0584
29 H11 1.4991 -1.9178 1.2493 H 1 UNK 0.0584
30 H12 -0.9796 2.8062 -0.8607 H 1 UNK 0.1644
@<TRIPOS>BOND
1 1 12 1
2 1 13 1
3 2 11 1
4 3 10 1
5 4 14 1
6 5 17 2
7 6 7 ar
8 6 13 1
9 6 15 ar
10 7 16 ar
11 8 15 ar
12 8 16 ar
13 9 17 am
14 10 11 1
15 10 12 1
16 11 13 1
17 12 14 1
18 16 17 1
19 2 18 1
20 3 19 1
21 4 20 1
22 7 21 1
23 9 22 1
24 9 23 1
25 10 24 1
26 11 25 1
27 12 26 1
28 13 27 1
29 14 28 1
30 14 29 1
31 15 30 1
@<TRIPOS>MOLECULE
FDBD00674
43 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.4591 -3.0951 0.1715 O.2 1 UNK -0.2729
2 O1 2.0818 0.8807 2.1247 O.2 1 UNK -0.2729
3 N -0.3558 -0.8608 0.2923 N.am 1 UNK -0.1804
4 N1 0.1860 0.3512 0.7852 N.am 1 UNK -0.1804
5 C 1.6509 -1.3669 1.3601 C.3 1 UNK 0.1156
6 C1 3.0072 -1.5889 0.7154 C.3 1 UNK -0.0333
7 C2 0.5410 -1.9201 0.4974 C.2 1 UNK 0.2486
8 C3 1.3514 0.1041 1.5270 C.2 1 UNK 0.2486
9 C4 3.1113 -0.8724 -0.6307 C.3 1 UNK -0.0522
10 C5 4.4899 -1.0704 -1.2606 C.3 1 UNK -0.0559
11 C6 -1.7422 -1.0710 0.0232 C.ar 1 UNK 0.0566
12 C7 -0.1218 1.6419 0.2572 C.ar 1 UNK 0.0566
13 C8 4.6091 -0.3314 -2.5839 C.3 1 UNK -0.0653
14 C9 -2.1592 -2.2241 -0.6455 C.ar 1 UNK -0.0386
15 C10 0.3172 2.7923 0.9169 C.ar 1 UNK -0.0386
16 C11 -2.6863 -0.1248 0.4281 C.ar 1 UNK -0.0386
17 C12 -0.8627 1.7594 -0.9212 C.ar 1 UNK -0.0386
18 C13 -3.5135 -2.4299 -0.9083 C.ar 1 UNK -0.0599
19 C14 0.0170 4.0530 0.4011 C.ar 1 UNK -0.0599
20 C15 -4.0406 -0.3308 0.1654 C.ar 1 UNK -0.0599
21 C16 -1.1628 3.0203 -1.4368 C.ar 1 UNK -0.0599
22 C17 -4.4542 -1.4833 -0.5028 C.ar 1 UNK -0.0616
23 C18 -0.7229 4.1670 -0.7756 C.ar 1 UNK -0.0616
24 H 1.6932 -1.8611 2.3082 H 1 UNK 0.0491
25 H1 3.1523 -2.6380 0.5630 H 1 UNK 0.0277
26 H2 3.7576 -1.1913 1.3664 H 1 UNK 0.0277
27 H3 2.9429 0.1738 -0.4825 H 1 UNK 0.0266
28 H4 2.3765 -1.2847 -1.2902 H 1 UNK 0.0266
29 H5 4.6479 -2.1150 -1.4302 H 1 UNK 0.0263
30 H6 5.2252 -0.6780 -0.5895 H 1 UNK 0.0263
31 H7 3.8808 -0.7097 -3.2705 H 1 UNK 0.0230
32 H8 5.5893 -0.4778 -2.9871 H 1 UNK 0.0230
33 H9 4.4410 0.7134 -2.4254 H 1 UNK 0.0230
34 H10 -1.4640 -2.9252 -0.9457 H 1 UNK 0.0637
35 H11 0.8648 2.7093 1.7877 H 1 UNK 0.0637
36 H12 -2.3814 0.7282 0.9225 H 1 UNK 0.0637
37 H13 -1.1887 0.9117 -1.4113 H 1 UNK 0.0637
38 H14 -3.8195 -3.2825 -1.4027 H 1 UNK 0.0618
39 H15 0.3424 4.9015 0.8902 H 1 UNK 0.0618
40 H16 -4.7367 0.3695 0.4654 H 1 UNK 0.0618
41 H17 -1.7103 3.1048 -2.3075 H 1 UNK 0.0618
42 H18 -5.4562 -1.6356 -0.6971 H 1 UNK 0.0618
43 H19 -0.9449 5.0998 -1.1571 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 7 2
2 2 8 2
3 3 4 1
4 3 7 am
5 3 11 1
6 4 8 am
7 4 12 1
8 5 6 1
9 5 7 1
10 5 8 1
11 6 9 1
12 9 10 1
13 10 13 1
14 11 14 ar
15 11 16 ar
16 12 15 ar
17 12 17 ar
18 14 18 ar
19 15 19 ar
20 16 20 ar
21 17 21 ar
22 18 22 ar
23 19 23 ar
24 20 22 ar
25 21 23 ar
26 5 24 1
27 6 25 1
28 6 26 1
29 9 27 1
30 9 28 1
31 10 29 1
32 10 30 1
33 13 31 1
34 13 32 1
35 13 33 1
36 14 34 1
37 15 35 1
38 16 36 1
39 17 37 1
40 18 38 1
41 19 39 1
42 20 40 1
43 21 41 1
44 22 42 1
45 23 43 1
@<TRIPOS>MOLECULE
FDBD00675
54 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.7000 -2.9403 -0.0314 O.2 1 UNK -0.2753
2 N 1.2909 -0.1114 -0.4784 N.4 1 UNK 0.2356
3 N1 -2.8764 -0.7175 -0.0363 N.am 1 UNK -0.2680
4 C -1.4766 -1.0199 -0.2022 C.3 1 UNK 0.0407
5 C1 -0.9404 -0.4203 -1.5019 C.3 1 UNK 0.0067
6 C2 -0.6597 -0.5161 0.9880 C.3 1 UNK 0.0067
7 C3 0.5661 -0.6478 -1.6387 C.3 1 UNK -0.0302
8 C4 0.8373 -0.7417 0.7691 C.3 1 UNK -0.0302
9 C5 2.7326 -0.2919 -0.6480 C.3 1 UNK -0.0278
10 C6 3.5059 0.3786 0.4882 C.3 1 UNK 0.0127
11 C7 -3.2795 0.6836 0.0623 C.ar 1 UNK 0.0366
12 C8 -3.8870 -1.7228 0.0362 C.2 1 UNK 0.2198
13 C9 4.9952 0.2192 0.3135 C.ar 1 UNK -0.0423
14 C10 -5.3128 -1.1944 0.1652 C.3 1 UNK 0.0217
15 C11 -3.3214 1.2427 1.3046 C.ar 1 UNK -0.0403
16 C12 -3.5847 1.3353 -1.0951 C.ar 1 UNK -0.0403
17 C13 -6.3477 -2.3057 0.2534 C.3 1 UNK -0.0570
18 C14 5.6318 -0.8815 0.8667 C.ar 1 UNK -0.0584
19 C15 5.7039 1.1761 -0.3973 C.ar 1 UNK -0.0584
20 C16 -3.7053 2.5805 1.3984 C.ar 1 UNK -0.0600
21 C17 -3.9684 2.6732 -1.0014 C.ar 1 UNK -0.0600
22 C18 -4.0287 3.2957 0.2454 C.ar 1 UNK -0.0616
23 C19 7.0096 -1.0288 0.7055 C.ar 1 UNK -0.0615
24 C20 7.0814 1.0288 -0.5586 C.ar 1 UNK -0.0615
25 C21 7.7343 -0.0737 -0.0071 C.ar 1 UNK -0.0617
26 H 1.0911 0.8869 -0.4168 H 1 UNK 0.2033
27 H1 -1.3785 -2.0842 -0.2515 H 1 UNK 0.0508
28 H2 -1.1360 0.6317 -1.5072 H 1 UNK 0.0335
29 H3 -1.4305 -0.9005 -2.3229 H 1 UNK 0.0335
30 H4 -0.9663 -1.0410 1.8685 H 1 UNK 0.0335
31 H5 -0.8311 0.5346 1.0951 H 1 UNK 0.0335
32 H6 0.7553 -1.6983 -1.7135 H 1 UNK 0.0815
33 H7 0.9076 -0.1401 -2.5165 H 1 UNK 0.0815
34 H8 1.3780 -0.3198 1.5904 H 1 UNK 0.0815
35 H9 1.0159 -1.7946 0.7022 H 1 UNK 0.0815
36 H10 3.0325 0.1418 -1.5791 H 1 UNK 0.0818
37 H11 2.9489 -1.3397 -0.6358 H 1 UNK 0.0818
38 H12 3.2152 -0.0668 1.4166 H 1 UNK 0.0365
39 H13 3.2770 1.4238 0.4786 H 1 UNK 0.0365
40 H14 -5.5321 -0.5901 -0.6902 H 1 UNK 0.0356
41 H15 -5.3667 -0.6313 1.0734 H 1 UNK 0.0356
42 H16 -3.0779 0.6961 2.1454 H 1 UNK 0.0636
43 H17 -3.5338 0.8563 -2.0078 H 1 UNK 0.0636
44 H18 -6.3204 -2.8904 -0.6423 H 1 UNK 0.0234
45 H19 -7.3214 -1.8778 0.3706 H 1 UNK 0.0234
46 H20 -6.1292 -2.9306 1.0940 H 1 UNK 0.0234
47 H21 5.0911 -1.5855 1.3930 H 1 UNK 0.0620
48 H22 5.2163 1.9900 -0.8033 H 1 UNK 0.0620
49 H23 -3.7500 3.0410 2.3209 H 1 UNK 0.0618
50 H24 -4.2076 3.2024 -1.8545 H 1 UNK 0.0618
51 H25 -4.3126 4.2855 0.3148 H 1 UNK 0.0618
52 H26 7.4926 -1.8444 1.1135 H 1 UNK 0.0618
53 H27 7.6177 1.7354 -1.0860 H 1 UNK 0.0618
54 H28 8.7536 -0.1826 -0.1264 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 12 2
2 2 7 1
3 2 8 1
4 2 9 1
5 3 4 1
6 3 11 1
7 3 12 am
8 4 5 1
9 4 6 1
10 5 7 1
11 6 8 1
12 9 10 1
13 10 13 1
14 11 15 ar
15 11 16 ar
16 12 14 1
17 13 18 ar
18 13 19 ar
19 14 17 1
20 15 20 ar
21 16 21 ar
22 18 23 ar
23 19 24 ar
24 20 22 ar
25 21 22 ar
26 23 25 ar
27 24 25 ar
28 2 26 1
29 4 27 1
30 5 28 1
31 5 29 1
32 6 30 1
33 6 31 1
34 7 32 1
35 7 33 1
36 8 34 1
37 8 35 1
38 9 36 1
39 9 37 1
40 10 38 1
41 10 39 1
42 14 40 1
43 14 41 1
44 15 42 1
45 16 43 1
46 17 44 1
47 17 45 1
48 17 46 1
49 18 47 1
50 19 48 1
51 20 49 1
52 21 50 1
53 22 51 1
54 23 52 1
55 24 53 1
56 25 54 1
@<TRIPOS>MOLECULE
FDBD00676
35 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.6646 -1.7255 0.2514 S.O2 1 UNK 0.0753
2 S1 -4.2227 -1.3172 0.3173 S.2 1 UNK -0.0574
3 O 1.2486 -1.7611 1.6405 O.2 1 UNK -0.1498
4 O1 1.9997 -2.9424 -0.4623 O.2 1 UNK -0.1498
5 O2 1.3504 2.5564 0.6493 O.2 1 UNK -0.2852
6 O3 -1.2364 2.2242 -0.4463 O.3 1 UNK -0.8163
7 N 0.5322 -0.8103 -0.6777 N.pl3 1 UNK -0.2021
8 N1 -1.9500 0.0217 -0.0150 N.pl3 1 UNK -0.3105
9 N2 -4.0843 1.2205 -0.1554 N.ar 1 UNK -0.2328
10 C 3.0559 -0.6545 0.1840 C.ar 1 UNK 0.1195
11 C1 2.8098 0.7233 0.1537 C.ar 1 UNK 0.0502
12 C2 0.3517 0.5364 -0.1953 C.2 1 UNK 0.0990
13 C3 1.4255 1.2536 0.1932 C.2 1 UNK 0.2105
14 C4 4.3418 -1.1909 0.1427 C.ar 1 UNK -0.0344
15 C5 0.6282 -0.9339 -2.1615 C.3 1 UNK 0.0237
16 C6 3.9233 1.5737 0.0965 C.ar 1 UNK -0.0490
17 C7 -1.0269 1.0327 -0.2353 C.2 1 UNK -0.0523
18 C8 5.4293 -0.3255 0.0819 C.ar 1 UNK -0.0599
19 C9 5.2217 1.0530 0.0598 C.ar 1 UNK -0.0610
20 C10 -3.3612 0.1362 0.0167 C.ar 1 UNK 0.1614
21 C11 -5.6921 -0.4389 0.2132 C.ar 1 UNK 0.0080
22 C12 -5.4203 0.8888 -0.0427 C.ar 1 UNK 0.0397
23 C13 -6.9887 -1.1205 0.3915 C.3 1 UNK -0.0319
24 H -1.5822 -0.8788 0.1368 H 1 UNK 0.1525
25 H1 4.4847 -2.2129 0.1570 H 1 UNK 0.0637
26 H2 0.7603 -1.9623 -2.4259 H 1 UNK 0.0446
27 H3 1.4633 -0.3650 -2.5135 H 1 UNK 0.0446
28 H4 -0.2701 -0.5631 -2.6092 H 1 UNK 0.0446
29 H5 3.7836 2.5961 0.0813 H 1 UNK 0.0625
30 H6 6.3891 -0.7036 0.0532 H 1 UNK 0.0618
31 H7 6.0301 1.6930 0.0161 H 1 UNK 0.0618
32 H8 -6.1694 1.5915 -0.1438 H 1 UNK 0.0838
33 H9 -6.8221 -2.1611 0.5767 H 1 UNK 0.0283
34 H10 -7.5769 -1.0056 -0.4949 H 1 UNK 0.0283
35 H11 -7.5073 -0.6890 1.2220 H 1 UNK 0.0283
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 7 1
4 1 10 1
5 2 20 ar
6 2 21 ar
7 5 13 2
8 6 17 0
9 7 12 1
10 7 15 1
11 8 17 1
12 8 20 1
13 9 20 ar
14 9 22 ar
15 10 11 ar
16 10 14 ar
17 11 13 1
18 11 16 ar
19 12 13 0
20 12 17 2
21 14 18 ar
22 16 19 ar
23 18 19 ar
24 21 22 ar
25 21 23 1
26 8 24 1
27 14 25 1
28 15 26 1
29 15 27 1
30 15 28 1
31 16 29 1
32 18 30 1
33 19 31 1
34 22 32 1
35 23 33 1
36 23 34 1
37 23 35 1
@<TRIPOS>MOLECULE
FDBD00677
42 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -1.7508 -0.9864 0.0673 C.3 1 UNK -0.0653
2 H -1.7277 -1.6727 -0.7533 H 1 UNK 0.0230
3 H1 -1.7399 -1.5311 0.9882 H 1 UNK 0.0230
4 H2 -2.6411 -0.3954 0.0130 H 1 UNK 0.0230
5 C1 -0.5185 -0.0654 0.0010 C.3 1 UNK -0.0559
6 H3 -0.5294 0.4793 -0.9199 H 1 UNK 0.0263
7 H4 -0.5416 0.6209 0.8216 H 1 UNK 0.0263
8 C2 0.7625 -0.9158 0.0791 C.3 1 UNK -0.0533
9 H5 0.7753 -1.4590 1.0009 H 1 UNK 0.0265
10 H6 0.7845 -1.6042 -0.7398 H 1 UNK 0.0265
11 C3 1.9934 0.0063 0.0083 C.3 1 UNK -0.0531
12 H7 1.9825 0.5468 -0.9151 H 1 UNK 0.0265
13 H8 1.9695 0.6970 0.8252 H 1 UNK 0.0265
14 C4 3.2743 -0.8436 0.0916 C.3 1 UNK -0.0531
15 H9 3.2865 -1.3821 1.0161 H 1 UNK 0.0265
16 H10 3.2969 -1.5361 -0.7238 H 1 UNK 0.0265
17 C5 4.5051 0.0781 0.0170 C.3 1 UNK -0.0531
18 H11 4.4937 0.6155 -0.9082 H 1 UNK 0.0265
19 H12 4.4817 0.7716 0.8315 H 1 UNK 0.0265
20 C6 5.7860 -0.7716 0.1025 C.3 1 UNK -0.0531
21 H13 5.7995 -1.3057 1.0296 H 1 UNK 0.0265
22 H14 5.8073 -1.4680 -0.7096 H 1 UNK 0.0265
23 C7 7.0169 0.1496 0.0217 C.3 1 UNK -0.0531
24 H15 7.0033 0.6840 -0.9052 H 1 UNK 0.0265
25 H16 6.9958 0.8458 0.8340 H 1 UNK 0.0265
26 C8 8.2978 -0.7002 0.1067 C.3 1 UNK -0.0530
27 H17 8.3140 -1.2306 1.0358 H 1 UNK 0.0265
28 H18 8.3165 -1.3999 -0.7026 H 1 UNK 0.0265
29 C9 9.5285 0.2205 0.0183 C.3 1 UNK -0.0509
30 H19 9.5116 0.7519 -0.9103 H 1 UNK 0.0266
31 H20 9.5105 0.9194 0.8283 H 1 UNK 0.0266
32 C10 10.8094 -0.6294 0.1014 C.3 1 UNK -0.0273
33 H21 10.8289 -1.1574 1.0319 H 1 UNK 0.0288
34 H22 10.8252 -1.3316 -0.7058 H 1 UNK 0.0288
35 C11 12.0393 0.2913 0.0058 C.3 1 UNK 0.0748
36 H23 12.0186 0.8205 -0.9240 H 1 UNK 0.0583
37 H24 12.0244 0.9922 0.8141 H 1 UNK 0.0583
38 O 13.2295 -0.4980 0.0804 O.3 1 UNK -0.2547
39 S 14.5555 0.4663 -0.0228 S.3 1 UNK -0.0009
40 O1 14.5608 1.4163 1.0731 O.2 1 UNK -0.3452
41 O2 15.7481 -0.3547 0.0528 O.2 1 UNK -0.3452
42 O3 14.5480 1.1866 -1.2954 O.3 1 UNK -0.2682
@<TRIPOS>BOND
1 1 5 1
2 5 8 1
3 8 11 1
4 11 14 1
5 14 17 1
6 17 20 1
7 20 23 1
8 23 26 1
9 26 29 1
10 29 32 1
11 32 35 1
12 35 38 1
13 38 39 1
14 39 42 1
15 39 41 2
16 39 40 2
17 1 4 1
18 1 3 1
19 1 2 1
20 5 7 1
21 5 6 1
22 8 10 1
23 8 9 1
24 11 13 1
25 11 12 1
26 14 16 1
27 14 15 1
28 17 19 1
29 17 18 1
30 20 22 1
31 20 21 1
32 23 25 1
33 23 24 1
34 26 28 1
35 26 27 1
36 29 31 1
37 29 30 1
38 32 34 1
39 32 33 1
40 35 37 1
41 35 36 1
@<TRIPOS>MOLECULE
FDBD00678
33 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.8128 0.5571 -2.0160 O.3 1 UNK -0.3819
2 O1 2.7324 -2.7018 -0.1020 O.3 1 UNK -0.5066
3 O2 3.9845 1.8129 0.8126 O.3 1 UNK -0.5066
4 N -2.9736 0.6119 -0.1143 N.4 1 UNK 0.2308
5 C -0.5812 0.8497 -0.6387 C.3 1 UNK 0.1199
6 C1 -1.6358 0.1605 0.2359 C.3 1 UNK -0.0026
7 C2 -3.9775 -0.0481 0.7190 C.3 1 UNK -0.0283
8 C3 0.8167 0.3906 -0.2863 C.ar 1 UNK -0.0072
9 C4 -3.9064 -1.5613 0.5345 C.3 1 UNK -0.0219
10 C5 -5.3623 0.4828 0.3623 C.3 1 UNK -0.0219
11 C6 1.7579 1.3279 0.1025 C.ar 1 UNK -0.0141
12 C7 1.1242 -0.9570 -0.3601 C.ar 1 UNK -0.0141
13 C8 2.4130 -1.3804 -0.0354 C.ar 1 UNK 0.1207
14 C9 3.0467 0.9047 0.4274 C.ar 1 UNK 0.1207
15 C10 3.3743 -0.4495 0.3585 C.ar 1 UNK 0.0213
16 H -1.7060 0.8446 -2.2619 H 1 UNK 0.2105
17 H1 2.0867 -3.3271 -0.3666 H 1 UNK 0.2921
18 H2 3.7645 2.7225 0.8589 H 1 UNK 0.2921
19 H3 -3.1551 0.3926 -1.0938 H 1 UNK 0.2017
20 H4 -3.0304 1.6186 0.0399 H 1 UNK 0.2017
21 H5 -0.6625 1.9017 -0.4608 H 1 UNK 0.0698
22 H6 -1.5738 -0.8979 0.0915 H 1 UNK 0.0843
23 H7 -1.4474 0.4088 1.2595 H 1 UNK 0.0843
24 H8 -3.7829 0.1659 1.7492 H 1 UNK 0.0845
25 H9 -4.0976 -1.8051 -0.4897 H 1 UNK 0.0284
26 H10 -4.6398 -2.0312 1.1559 H 1 UNK 0.0284
27 H11 -2.9319 -1.9085 0.8079 H 1 UNK 0.0284
28 H12 -5.5698 0.2750 -0.6666 H 1 UNK 0.0284
29 H13 -5.3920 1.5398 0.5258 H 1 UNK 0.0284
30 H14 -6.0965 0.0059 0.9775 H 1 UNK 0.0284
31 H15 1.5091 2.3283 0.1515 H 1 UNK 0.0658
32 H16 0.4082 -1.6405 -0.6520 H 1 UNK 0.0658
33 H17 4.3278 -0.7626 0.5989 H 1 UNK 0.0691
@<TRIPOS>BOND
1 1 5 1
2 2 13 1
3 3 14 1
4 4 6 1
5 4 7 1
6 5 6 1
7 5 8 1
8 7 9 1
9 7 10 1
10 8 11 ar
11 8 12 ar
12 11 14 ar
13 12 13 ar
14 13 15 ar
15 14 15 ar
16 1 16 1
17 2 17 1
18 3 18 1
19 4 19 1
20 4 20 1
21 5 21 1
22 6 22 1
23 6 23 1
24 7 24 1
25 9 25 1
26 9 26 1
27 9 27 1
28 10 28 1
29 10 29 1
30 10 30 1
31 11 31 1
32 12 32 1
33 15 33 1
@<TRIPOS>MOLECULE
FDBD00679
51 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.8632 -2.3202 0.3787 O.2 1 UNK -0.2960
2 O1 -5.1631 -1.3770 -0.4597 O.co2 1 UNK -0.5489
3 O2 -5.5417 0.7520 0.2845 O.co2 1 UNK -0.5489
4 N -1.4207 1.4259 -0.3425 N.4 1 UNK 0.2385
5 N1 5.9708 0.1747 -0.0725 N.4 1 UNK 0.2270
6 C -0.4920 0.3791 -0.1351 C.3 1 UNK -0.0109
7 C1 -0.9616 -0.9307 0.1175 C.3 1 UNK 0.0611
8 C2 -0.9186 2.7732 -0.6013 C.3 1 UNK -0.0345
9 C3 0.9016 0.5667 -0.1653 C.3 1 UNK -0.0059
10 C4 1.7843 -0.4977 0.0453 C.3 1 UNK -0.0327
11 C5 -2.7754 1.1507 -0.2939 C.3 1 UNK -0.0166
12 C6 -2.4238 -1.1975 0.1628 C.2 1 UNK 0.1553
13 C7 -3.3295 -0.0450 -0.0642 C.3 1 UNK 0.0970
14 C8 -0.0771 -1.9972 0.3285 C.3 1 UNK -0.0380
15 C9 1.2960 -1.7762 0.2916 C.3 1 UNK -0.0489
16 C10 3.2129 -0.2682 0.0051 C.3 1 UNK -0.0284
17 C11 -0.7460 3.5258 0.7041 C.3 1 UNK -0.0245
18 C12 -4.7892 -0.1464 -0.0497 C.2 1 UNK 0.0571
19 C13 4.0702 -1.2811 -0.4086 C.3 1 UNK -0.0093
20 C14 3.7315 0.9656 0.3802 C.3 1 UNK -0.0093
21 C15 5.4291 -1.0113 -0.4294 C.3 1 UNK -0.0334
22 C16 5.1055 1.1349 0.3242 C.3 1 UNK -0.0334
23 H -2.2045 2.0553 -0.5157 H 1 UNK 0.2037
24 H1 6.4870 0.5344 -0.8753 H 1 UNK 0.2013
25 H2 6.5474 -0.0254 0.7447 H 1 UNK 0.2013
26 H3 -0.5374 1.4275 -0.3442 H 1 UNK 0.0858
27 H4 -0.0909 -0.3175 0.0140 H 1 UNK 0.0433
28 H5 -1.6150 3.2970 -1.2222 H 1 UNK 0.0812
29 H6 0.0290 2.7048 -1.0936 H 1 UNK 0.0812
30 H7 1.1247 1.2974 0.5838 H 1 UNK 0.0323
31 H8 1.0794 0.8153 -1.1907 H 1 UNK 0.0323
32 H9 0.7481 -0.5224 0.3110 H 1 UNK 0.0305
33 H10 -3.1578 1.4583 -1.2447 H 1 UNK 0.0825
34 H11 -3.0280 1.6459 0.6203 H 1 UNK 0.0825
35 H12 -3.8554 -0.9614 0.1047 H 1 UNK 0.0491
36 H13 -0.2927 -2.7308 -0.4199 H 1 UNK 0.0274
37 H14 -0.2565 -2.2694 1.3476 H 1 UNK 0.0274
38 H15 1.6839 -2.0781 1.2420 H 1 UNK 0.0268
39 H16 1.6136 -2.3322 -0.5657 H 1 UNK 0.0268
40 H17 2.1533 -0.4166 -0.0001 H 1 UNK 0.0307
41 H18 -1.6904 3.5978 1.2018 H 1 UNK 0.0281
42 H19 -0.3731 4.5083 0.5027 H 1 UNK 0.0281
43 H20 -0.0527 3.0022 1.3287 H 1 UNK 0.0281
44 H21 3.7842 -1.5545 -1.4028 H 1 UNK 0.0320
45 H22 3.9595 -2.0458 0.3316 H 1 UNK 0.0320
46 H23 3.4292 1.1444 1.3909 H 1 UNK 0.0320
47 H24 3.3467 1.6507 -0.3461 H 1 UNK 0.0320
48 H25 5.8791 -1.7401 0.2119 H 1 UNK 0.0814
49 H26 5.6202 -1.0131 -1.4822 H 1 UNK 0.0814
50 H27 5.2690 1.9624 -0.3342 H 1 UNK 0.0814
51 H28 5.3439 1.2056 1.3649 H 1 UNK 0.0814
@<TRIPOS>BOND
1 1 12 2
2 2 18 ar
3 3 18 ar
4 4 6 1
5 4 8 1
6 4 11 1
7 5 21 1
8 5 22 1
9 6 7 1
10 6 9 1
11 7 12 1
12 7 14 1
13 8 17 1
14 9 10 1
15 10 15 1
16 10 16 1
17 11 13 1
18 12 13 1
19 13 18 1
20 14 15 1
21 16 19 1
22 16 20 1
23 19 21 1
24 20 22 1
25 4 23 1
26 5 24 1
27 5 25 1
28 6 26 1
29 7 27 1
30 8 28 1
31 8 29 1
32 9 30 1
33 9 31 1
34 10 32 1
35 11 33 1
36 11 34 1
37 13 35 1
38 14 36 1
39 14 37 1
40 15 38 1
41 15 39 1
42 16 40 1
43 17 41 1
44 17 42 1
45 17 43 1
46 19 44 1
47 19 45 1
48 20 46 1
49 20 47 1
50 21 48 1
51 21 49 1
52 22 50 1
53 22 51 1
@<TRIPOS>MOLECULE
FDBD00680
31 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.0014 1.9782 -0.0002 O.3 1 UNK -0.5062
2 C -2.5116 0.6448 0.0001 C.3 1 UNK -0.0181
3 C1 2.5118 0.6452 0.0001 C.3 1 UNK -0.0181
4 C2 -1.2079 -0.0834 -0.0005 C.ar 1 UNK -0.0031
5 C3 1.2080 -0.0829 0.0005 C.ar 1 UNK -0.0031
6 C4 -0.0001 0.6142 0.0001 C.ar 1 UNK 0.1237
7 C5 -1.2077 -1.4783 -0.0004 C.ar 1 UNK -0.0548
8 C6 1.2083 -1.4778 0.0003 C.ar 1 UNK -0.0548
9 C7 -3.3461 0.3535 1.2608 C.3 1 UNK -0.0585
10 C8 -3.3471 0.3539 -1.2601 C.3 1 UNK -0.0585
11 C9 3.3463 0.3540 -1.2607 C.3 1 UNK -0.0585
12 C10 3.3472 0.3540 1.2602 C.3 1 UNK -0.0585
13 C11 0.0004 -2.1755 -0.0002 C.ar 1 UNK -0.0610
14 H -0.8133 2.4459 -0.0005 H 1 UNK 0.2922
15 H1 -2.2576 1.6842 0.0002 H 1 UNK 0.0345
16 H2 2.2579 1.6846 0.0003 H 1 UNK 0.0345
17 H3 -2.1014 -1.9944 -0.0005 H 1 UNK 0.0622
18 H4 2.1021 -1.9936 0.0005 H 1 UNK 0.0622
19 H5 -3.6117 -0.6828 1.2811 H 1 UNK 0.0235
20 H6 -4.2348 0.9492 1.2458 H 1 UNK 0.0235
21 H7 -2.7717 0.5916 2.1316 H 1 UNK 0.0235
22 H8 -3.6127 -0.6824 -1.2806 H 1 UNK 0.0235
23 H9 -2.7734 0.5923 -2.1313 H 1 UNK 0.0235
24 H10 -4.2358 0.9496 -1.2442 H 1 UNK 0.0235
25 H11 3.6117 -0.6823 -1.2812 H 1 UNK 0.0235
26 H12 4.2351 0.9496 -1.2456 H 1 UNK 0.0235
27 H13 2.7720 0.5924 -2.1315 H 1 UNK 0.0235
28 H14 3.6127 -0.6823 1.2805 H 1 UNK 0.0235
29 H15 2.7735 0.5923 2.1314 H 1 UNK 0.0235
30 H16 4.2359 0.9497 1.2444 H 1 UNK 0.0235
31 H17 0.0006 -3.2075 -0.0004 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 1
2 2 4 1
3 2 9 1
4 2 10 1
5 3 5 1
6 3 11 1
7 3 12 1
8 4 6 ar
9 4 7 ar
10 5 6 ar
11 5 8 ar
12 7 13 ar
13 8 13 ar
14 1 14 1
15 2 15 1
16 3 16 1
17 7 17 1
18 8 18 1
19 9 19 1
20 9 20 1
21 9 21 1
22 10 22 1
23 10 23 1
24 10 24 1
25 11 25 1
26 11 26 1
27 11 27 1
28 12 28 1
29 12 29 1
30 12 30 1
31 13 31 1
@<TRIPOS>MOLECULE
FDBD00681
19 19 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.0413 0.1096 -0.0849 S.O2 1 UNK 0.0815
2 S1 -0.3004 1.2561 -0.0551 S.2 1 UNK -0.0105
3 O -3.2804 1.4106 -0.7138 O.2 1 UNK -0.1512
4 O1 -3.5976 -1.1019 -0.6884 O.2 1 UNK -0.1512
5 O2 3.6277 -1.2076 0.0479 O.2 1 UNK -0.2757
6 N 2.2730 0.7117 -0.0033 N.am 1 UNK -0.2635
7 N1 -0.6907 -1.2763 -0.0231 N.ar 1 UNK -0.1190
8 N2 -3.6357 0.2114 1.5313 N.3 1 UNK -0.2015
9 N3 0.6830 -1.1093 -0.0015 N.ar 1 UNK -0.1239
10 C -1.3219 -0.1220 -0.0519 C.ar 1 UNK 0.2556
11 C1 1.0438 0.1727 -0.0151 C.ar 1 UNK 0.1893
12 C2 3.5294 0.0106 0.0277 C.2 1 UNK 0.2156
13 C3 4.7111 0.9345 0.0303 C.3 1 UNK 0.0125
14 H 2.3203 1.6950 -0.0174 H 1 UNK 0.1568
15 H1 -4.6464 0.3476 1.5139 H 1 UNK 0.1443
16 H2 -3.1947 0.9987 2.0068 H 1 UNK 0.1443
17 H3 5.6132 0.3596 0.0538 H 1 UNK 0.0323
18 H4 4.6681 1.5661 0.8929 H 1 UNK 0.0323
19 H5 4.6949 1.5368 -0.8539 H 1 UNK 0.0323
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 8 1
4 1 10 1
5 2 10 ar
6 2 11 ar
7 5 12 2
8 6 11 1
9 6 12 am
10 7 9 ar
11 7 10 ar
12 9 11 ar
13 12 13 1
14 6 14 1
15 8 15 1
16 8 16 1
17 13 17 1
18 13 18 1
19 13 19 1
@<TRIPOS>MOLECULE
FDBD00682
63 68 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.7505 3.2326 2.1493 O.2 1 UNK -0.2736
2 O1 -2.0223 1.4582 -2.6928 O.2 1 UNK -0.2738
3 O2 -3.1891 -1.9061 1.9257 O.3 1 UNK -0.3483
4 O3 -3.4332 -3.9194 0.6238 O.3 1 UNK -0.3483
5 N -0.5469 1.3952 -0.8731 N.am 1 UNK -0.2799
6 N1 2.3085 -0.9817 -1.2692 N.4 1 UNK 0.2331
7 N2 -2.0182 3.3792 0.2087 N.am 1 UNK -0.2942
8 C 0.1512 2.2619 0.1205 C.3 1 UNK 0.1034
9 C1 -0.0017 0.0674 -1.2873 C.3 1 UNK 0.0725
10 C2 1.1537 1.5441 1.0528 C.3 1 UNK -0.0173
11 C3 1.3768 -0.1217 -0.7593 C.3 1 UNK 0.0003
12 C4 1.9386 0.5430 0.3025 C.3 1 UNK 0.0138
13 C5 -0.9172 2.9669 0.9595 C.2 1 UNK 0.2363
14 C6 3.2662 0.0650 0.4633 C.3 1 UNK 0.0101
15 C7 -1.5591 1.9613 -1.6698 C.2 1 UNK 0.2340
16 C8 -0.9118 -1.0199 -0.8058 C.3 1 UNK -0.0146
17 C9 -1.9573 3.3523 -1.2418 C.3 1 UNK 0.0909
18 C10 3.4736 -0.8911 -0.5372 C.3 1 UNK -0.0190
19 C11 4.3172 0.3467 1.3588 C.3 1 UNK -0.0447
20 C12 -1.6084 -0.8550 0.3907 C.3 1 UNK -0.0193
21 C13 -1.0510 -2.1908 -1.5669 C.3 1 UNK -0.0458
22 C14 4.6844 -1.5770 -0.6848 C.3 1 UNK -0.0094
23 C15 -3.2253 3.8354 0.8778 C.3 1 UNK 0.0037
24 C16 -2.4347 -1.8841 0.7931 C.3 1 UNK 0.0879
25 C17 5.5328 -0.3333 1.2221 C.3 1 UNK -0.0524
26 C18 -1.8946 -3.2178 -1.1369 C.3 1 UNK -0.0238
27 C19 5.7116 -1.2793 0.2151 C.3 1 UNK -0.0480
28 C20 -2.5740 -3.0337 0.0498 C.3 1 UNK 0.0876
29 C21 -3.8194 -3.1983 1.8114 C.3 1 UNK 0.1491
30 H 2.4988 -0.7381 -2.2412 H 1 UNK 0.2020
31 H1 1.9511 -1.9357 -1.2191 H 1 UNK 0.2020
32 H2 0.7535 2.9424 -0.4444 H 1 UNK 0.0597
33 H3 0.0503 0.0275 -2.3553 H 1 UNK 0.0559
34 H4 0.6153 1.0531 1.8363 H 1 UNK 0.0293
35 H5 1.8240 2.2707 1.4623 H 1 UNK 0.0293
36 H6 0.3512 -0.0092 -1.0427 H 1 UNK 0.0872
37 H7 1.9685 1.2752 1.0821 H 1 UNK 0.0361
38 H8 3.4439 0.7042 1.3028 H 1 UNK 0.0360
39 H9 -1.5675 -1.7552 -0.3883 H 1 UNK 0.0321
40 H10 -1.2323 4.0593 -1.5873 H 1 UNK 0.0560
41 H11 -2.9094 3.6091 -1.6571 H 1 UNK 0.0560
42 H12 4.1685 -1.5834 -0.9646 H 1 UNK 0.0853
43 H13 3.9526 0.1400 2.3433 H 1 UNK 0.0270
44 H14 4.5694 1.3638 1.1425 H 1 UNK 0.0270
45 H15 -2.2135 0.0218 0.2912 H 1 UNK 0.0294
46 H16 -0.8496 -0.8040 1.1434 H 1 UNK 0.0294
47 H17 -0.0731 -2.6152 -1.6589 H 1 UNK 0.0269
48 H18 -1.5288 -1.8435 -2.4591 H 1 UNK 0.0269
49 H19 5.0511 -1.3707 -1.6686 H 1 UNK 0.0320
50 H20 4.4417 -2.6008 -0.4904 H 1 UNK 0.0320
51 H21 -3.0861 3.7859 1.9375 H 1 UNK 0.0429
52 H22 -4.0470 3.2104 0.5964 H 1 UNK 0.0429
53 H23 -3.4314 4.8457 0.5920 H 1 UNK 0.0429
54 H24 -1.9295 -0.9409 0.7900 H 1 UNK 0.0623
55 H25 5.7059 -0.8383 2.1494 H 1 UNK 0.0265
56 H26 6.2100 0.4454 0.9393 H 1 UNK 0.0265
57 H27 -1.2970 -4.0989 -1.0299 H 1 UNK 0.0291
58 H28 -2.6604 -3.2695 -1.8824 H 1 UNK 0.0291
59 H29 6.5423 -0.9459 -0.3712 H 1 UNK 0.0267
60 H30 5.8136 -2.1914 0.7652 H 1 UNK 0.0267
61 H31 -2.2382 -3.4901 -0.8579 H 1 UNK 0.0623
62 H32 -4.8800 -3.0582 1.7936 H 1 UNK 0.0871
63 H33 -3.5031 -3.7801 2.6518 H 1 UNK 0.0871
@<TRIPOS>BOND
1 1 13 2
2 2 15 2
3 3 24 1
4 3 29 1
5 4 28 1
6 4 29 1
7 5 8 1
8 5 9 1
9 5 15 am
10 6 11 1
11 6 18 1
12 7 13 am
13 7 17 1
14 7 23 1
15 8 10 1
16 8 13 1
17 9 11 1
18 9 16 1
19 10 12 1
20 11 12 1
21 12 14 1
22 14 18 1
23 14 19 1
24 15 17 1
25 16 20 1
26 16 21 1
27 18 22 1
28 19 25 1
29 20 24 1
30 21 26 1
31 22 27 1
32 24 28 1
33 25 27 1
34 26 28 1
35 6 30 1
36 6 31 1
37 8 32 1
38 9 33 1
39 10 34 1
40 10 35 1
41 11 36 1
42 12 37 1
43 14 38 1
44 16 39 1
45 17 40 1
46 17 41 1
47 18 42 1
48 19 43 1
49 19 44 1
50 20 45 1
51 20 46 1
52 21 47 1
53 21 48 1
54 22 49 1
55 22 50 1
56 23 51 1
57 23 52 1
58 23 53 1
59 24 54 1
60 25 55 1
61 25 56 1
62 26 57 1
63 26 58 1
64 27 59 1
65 27 60 1
66 28 61 1
67 29 62 1
68 29 63 1
@<TRIPOS>MOLECULE
FDBD00683
43 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 5.8665 -1.2890 -0.4270 Cl 1 UNK -0.1217
2 O -5.6929 0.2750 -0.6389 O.co2 1 UNK -0.5495
3 O1 -3.7329 0.8749 -1.6056 O.co2 1 UNK -0.5495
4 N 0.8539 1.6108 0.3347 N.4 1 UNK 0.2317
5 C 0.6190 -0.5894 0.0592 C.3 1 UNK 0.0100
6 C1 -0.0770 0.6012 0.2696 C.3 1 UNK -0.0188
7 C2 2.0116 -0.2651 -0.0016 C.3 1 UNK 0.0112
8 C3 -2.1756 -0.5486 0.2729 C.3 1 UNK -0.0283
9 C4 2.1258 1.1143 0.1735 C.3 1 UNK -0.0190
10 C5 -3.6642 -0.5387 0.3853 C.3 1 UNK -0.0012
11 C6 -1.4713 0.6536 0.3806 C.3 1 UNK -0.0060
12 C7 -0.1145 -1.7899 -0.0458 C.3 1 UNK -0.0444
13 C8 -1.5093 -1.7535 0.0630 C.3 1 UNK -0.0490
14 C9 3.1878 -1.0208 -0.1902 C.3 1 UNK -0.0283
15 C10 3.3579 1.7783 0.1696 C.3 1 UNK -0.0081
16 C11 -4.1840 -0.0247 1.7426 C.3 1 UNK -0.0570
17 C12 4.4271 -0.3708 -0.1966 C.3 1 UNK 0.0346
18 C13 -4.3364 0.2741 -0.7260 C.2 1 UNK 0.0448
19 C14 4.5085 1.0083 -0.0194 C.3 1 UNK -0.0316
20 H 0.7867 2.0693 1.2434 H 1 UNK 0.2019
21 H1 0.6660 2.2771 -0.4144 H 1 UNK 0.2019
22 H2 0.8265 -1.6278 -0.0945 H 1 UNK 0.0360
23 H3 -1.0441 1.0402 0.3995 H 1 UNK 0.0853
24 H4 2.2719 -1.2912 -0.1570 H 1 UNK 0.0361
25 H5 -1.1199 -0.6765 0.1547 H 1 UNK 0.0309
26 H6 2.8066 1.9376 0.2329 H 1 UNK 0.0853
27 H7 -3.9305 -1.5706 0.2892 H 1 UNK 0.0360
28 H8 -1.8293 1.3042 -0.3898 H 1 UNK 0.0323
29 H9 -1.6514 0.9846 1.3820 H 1 UNK 0.0323
30 H10 0.2415 -2.4413 0.7248 H 1 UNK 0.0270
31 H11 0.0522 -2.1005 -1.0561 H 1 UNK 0.0270
32 H12 -1.8974 -2.1628 -0.8463 H 1 UNK 0.0268
33 H13 -1.6913 -2.2878 0.9720 H 1 UNK 0.0268
34 H14 3.0914 -1.5178 -1.1328 H 1 UNK 0.0284
35 H15 3.2321 -1.6411 0.6805 H 1 UNK 0.0284
36 H16 3.4566 2.2749 1.1122 H 1 UNK 0.0320
37 H17 3.3175 2.4198 -0.6858 H 1 UNK 0.0320
38 H18 -3.9260 1.0076 1.8556 H 1 UNK 0.0236
39 H19 -3.7389 -0.5922 2.5330 H 1 UNK 0.0236
40 H20 -5.2478 -0.1328 1.7812 H 1 UNK 0.0236
41 H21 3.6325 0.3218 -0.0125 H 1 UNK 0.0465
42 H22 5.1265 1.1688 0.8392 H 1 UNK 0.0281
43 H23 4.8652 1.3472 -0.9696 H 1 UNK 0.0281
@<TRIPOS>BOND
1 1 17 1
2 2 18 ar
3 3 18 ar
4 4 6 1
5 4 9 1
6 5 6 1
7 5 7 1
8 5 12 1
9 6 11 1
10 7 9 1
11 7 14 1
12 8 10 1
13 8 11 1
14 8 13 1
15 9 15 1
16 10 16 1
17 10 18 1
18 12 13 1
19 14 17 1
20 15 19 1
21 17 19 1
22 4 20 1
23 4 21 1
24 5 22 1
25 6 23 1
26 7 24 1
27 8 25 1
28 9 26 1
29 10 27 1
30 11 28 1
31 11 29 1
32 12 30 1
33 12 31 1
34 13 32 1
35 13 33 1
36 14 34 1
37 14 35 1
38 15 36 1
39 15 37 1
40 16 38 1
41 16 39 1
42 16 40 1
43 17 41 1
44 19 42 1
45 19 43 1
@<TRIPOS>MOLECULE
FDBD00684
36 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.4366 1.2142 1.2884 S.3 1 UNK -0.0271
2 S1 -0.8853 1.8943 -0.1414 S.3 1 UNK -0.0271
3 S2 2.5634 2.5308 -0.3252 S.2 1 UNK -0.0271
4 S3 -0.6488 -0.3234 -2.1124 S.2 1 UNK -0.0271
5 N 2.5434 -0.1632 0.2701 N.am 1 UNK -0.3189
6 N1 -2.6357 -0.1810 -0.2029 N.am 1 UNK -0.3189
7 C 3.8015 -0.4383 -0.4310 C.3 1 UNK 0.0103
8 C1 1.9367 -1.3544 0.8696 C.3 1 UNK 0.0103
9 C2 -3.2272 -1.4485 -0.6386 C.3 1 UNK 0.0103
10 C3 -3.3346 0.4304 0.9316 C.3 1 UNK 0.0103
11 C4 3.5581 -0.8371 -1.8718 C.3 1 UNK -0.0493
12 C5 2.4356 -1.5801 2.2819 C.3 1 UNK -0.0493
13 C6 -2.6009 -2.6279 0.0763 C.3 1 UNK -0.0493
14 C7 -4.3965 1.4063 0.4685 C.3 1 UNK -0.0493
15 C8 1.9458 1.1106 0.3557 C.2 1 UNK 0.1200
16 C9 -1.4921 0.3674 -0.8187 C.2 1 UNK 0.1200
17 H 4.3112 -1.2352 0.0690 H 1 UNK 0.0461
18 H1 4.3916 0.4543 -0.4247 H 1 UNK 0.0461
19 H2 2.1832 -2.2078 0.2732 H 1 UNK 0.0461
20 H3 0.8773 -1.2091 0.9069 H 1 UNK 0.0461
21 H4 -3.0748 -1.5595 -1.6919 H 1 UNK 0.0461
22 H5 -4.2712 -1.4298 -0.4047 H 1 UNK 0.0461
23 H6 -2.6237 0.9519 1.5379 H 1 UNK 0.0461
24 H7 -3.8133 -0.3470 1.4896 H 1 UNK 0.0461
25 H8 2.9685 -1.7295 -1.9001 H 1 UNK 0.0245
26 H9 4.4957 -1.0135 -2.3563 H 1 UNK 0.0245
27 H10 3.0382 -0.0500 -2.3768 H 1 UNK 0.0245
28 H11 3.4952 -1.7278 2.2665 H 1 UNK 0.0245
29 H12 1.9607 -2.4460 2.6938 H 1 UNK 0.0245
30 H13 2.2032 -0.7260 2.8830 H 1 UNK 0.0245
31 H14 -1.5547 -2.6645 -0.1450 H 1 UNK 0.0245
32 H15 -3.0670 -3.5330 -0.2529 H 1 UNK 0.0245
33 H16 -2.7386 -2.5193 1.1318 H 1 UNK 0.0245
34 H17 -3.9374 2.1932 -0.0927 H 1 UNK 0.0245
35 H18 -4.8963 1.8198 1.3194 H 1 UNK 0.0245
36 H19 -5.1059 0.8953 -0.1484 H 1 UNK 0.0245
@<TRIPOS>BOND
1 1 2 1
2 1 15 1
3 2 16 1
4 3 15 2
5 4 16 2
6 5 7 1
7 5 8 1
8 5 15 1
9 6 9 1
10 6 10 1
11 6 16 1
12 7 11 1
13 8 12 1
14 9 13 1
15 10 14 1
16 7 17 1
17 7 18 1
18 8 19 1
19 8 20 1
20 9 21 1
21 9 22 1
22 10 23 1
23 10 24 1
24 11 25 1
25 11 26 1
26 11 27 1
27 12 28 1
28 12 29 1
29 12 30 1
30 13 31 1
31 13 32 1
32 13 33 1
33 14 34 1
34 14 35 1
35 14 36 1
@<TRIPOS>MOLECULE
FDBD00685
60 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.8319 -0.7521 -0.6327 O.3 1 UNK -0.4447
2 O1 -6.1233 0.3541 0.1729 O.3 1 UNK -0.4574
3 O2 6.4882 0.1116 0.7267 O.2 1 UNK -0.2511
4 O3 -7.0056 -1.6195 0.9873 O.2 1 UNK -0.2511
5 C 2.4212 -0.2577 -0.4909 C.3 1 UNK 0.0223
6 C1 1.6807 0.9288 0.1660 C.3 1 UNK -0.0278
7 C2 0.2496 1.0972 -0.3528 C.3 1 UNK -0.0339
8 C3 -0.5527 -0.2046 -0.0545 C.3 1 UNK -0.0314
9 C4 3.8375 -0.0911 0.1385 C.3 1 UNK 0.1784
10 C5 1.6510 -1.5478 -0.1539 C.3 1 UNK -0.0425
11 C6 2.6580 2.0912 0.0084 C.3 1 UNK -0.0447
12 C7 0.1746 -1.4663 -0.5834 C.3 1 UNK -0.0487
13 C8 -2.0129 -0.0923 -0.5849 C.3 1 UNK -0.0166
14 C9 4.0553 1.4446 0.1019 C.3 1 UNK -0.0005
15 C10 -0.4524 2.3055 0.2830 C.3 1 UNK -0.0460
16 C11 2.5292 -0.1445 -2.0407 C.3 1 UNK -0.0547
17 C12 -2.6716 1.1890 -0.0905 C.2 1 UNK -0.0667
18 C13 -1.8721 2.4553 -0.2550 C.3 1 UNK -0.0311
19 C14 -2.8304 -1.3532 -0.2229 C.3 1 UNK -0.0426
20 C15 -4.3285 -1.1235 -0.3653 C.3 1 UNK -0.0114
21 C16 3.9262 -0.5833 1.5275 C.1 1 UNK -0.0576
22 C17 -3.9067 1.2159 0.4415 C.2 1 UNK -0.0445
23 C18 -4.7915 0.0099 0.5465 C.3 1 UNK 0.1215
24 C19 6.1248 -0.5644 -0.2263 C.2 1 UNK 0.3054
25 C20 3.9984 -0.9841 2.6567 C.1 1 UNK -0.1152
26 C21 7.0580 -1.3163 -1.1264 C.3 1 UNK 0.0333
27 C22 -7.0346 -0.6624 0.2256 C.2 1 UNK 0.3045
28 C23 -8.1022 -0.4400 -0.8023 C.3 1 UNK 0.0333
29 H 1.4591 0.8048 1.2054 H 1 UNK 0.0310
30 H1 0.2918 1.2742 -1.4072 H 1 UNK 0.0307
31 H2 -0.6098 -0.3181 1.0079 H 1 UNK 0.0309
32 H3 1.6950 -1.7105 0.9027 H 1 UNK 0.0272
33 H4 2.1070 -2.3546 -0.6888 H 1 UNK 0.0272
34 H5 2.5209 2.8080 0.7909 H 1 UNK 0.0270
35 H6 2.5163 2.6167 -0.9128 H 1 UNK 0.0270
36 H7 0.1326 -1.4586 -1.6525 H 1 UNK 0.0268
37 H8 -0.3230 -2.3159 -0.1646 H 1 UNK 0.0268
38 H9 -1.9845 -0.0369 -1.6531 H 1 UNK 0.0348
39 H10 4.6431 1.7130 -0.7509 H 1 UNK 0.0314
40 H11 4.5754 1.7794 0.9750 H 1 UNK 0.0314
41 H12 0.1030 3.1919 0.0577 H 1 UNK 0.0271
42 H13 -0.5019 2.1544 1.3411 H 1 UNK 0.0271
43 H14 3.0622 0.7472 -2.2969 H 1 UNK 0.0237
44 H15 1.5476 -0.1076 -2.4649 H 1 UNK 0.0237
45 H16 3.0520 -0.9953 -2.4249 H 1 UNK 0.0237
46 H17 -1.8237 2.7012 -1.2952 H 1 UNK 0.0310
47 H18 -2.3579 3.2290 0.3020 H 1 UNK 0.0310
48 H19 -2.6174 -1.6236 0.7902 H 1 UNK 0.0272
49 H20 -2.5505 -2.1334 -0.8995 H 1 UNK 0.0272
50 H21 -4.8478 -2.0209 -0.1010 H 1 UNK 0.0304
51 H22 -4.5399 -0.8562 -1.3796 H 1 UNK 0.0304
52 H23 -4.2651 2.1160 0.7969 H 1 UNK 0.0608
53 H24 -4.7467 -0.3218 1.5628 H 1 UNK 0.0779
54 H25 4.0582 -1.3160 3.5917 H 1 UNK 0.1229
55 H26 6.4939 -1.8259 -1.8794 H 1 UNK 0.0342
56 H27 7.6110 -2.0293 -0.5513 H 1 UNK 0.0342
57 H28 7.7353 -0.6305 -1.5910 H 1 UNK 0.0342
58 H29 -7.8994 0.4642 -1.3373 H 1 UNK 0.0342
59 H30 -9.0531 -0.3622 -0.3179 H 1 UNK 0.0342
60 H31 -8.1164 -1.2632 -1.4857 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 9 1
2 1 24 1
3 2 23 1
4 2 27 1
5 3 24 2
6 4 27 2
7 5 6 1
8 5 9 1
9 5 10 1
10 5 16 1
11 6 7 1
12 6 11 1
13 7 8 1
14 7 15 1
15 8 12 1
16 8 13 1
17 9 14 1
18 9 21 1
19 10 12 1
20 11 14 1
21 13 17 1
22 13 19 1
23 15 18 1
24 17 18 1
25 17 22 2
26 19 20 1
27 20 23 1
28 21 25 3
29 22 23 1
30 24 26 1
31 27 28 1
32 6 29 1
33 7 30 1
34 8 31 1
35 10 32 1
36 10 33 1
37 11 34 1
38 11 35 1
39 12 36 1
40 12 37 1
41 13 38 1
42 14 39 1
43 14 40 1
44 15 41 1
45 15 42 1
46 16 43 1
47 16 44 1
48 16 45 1
49 18 46 1
50 18 47 1
51 19 48 1
52 19 49 1
53 20 50 1
54 20 51 1
55 22 52 1
56 23 53 1
57 25 54 1
58 26 55 1
59 26 56 1
60 26 57 1
61 28 58 1
62 28 59 1
63 28 60 1
@<TRIPOS>MOLECULE
FDBD00686
25 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.1109 -2.5832 0.2934 O.2 1 UNK -0.1526
2 O1 -3.2360 -1.1805 -0.4264 O.2 1 UNK -0.2092
3 N 0.7257 -0.2759 0.3241 N.am 1 UNK -0.0320
4 N1 -1.0437 -1.8499 -0.0605 N.am 1 UNK -0.0451
5 N2 -2.1825 1.6366 -0.1156 N.4 1 UNK -0.2297
6 N3 -0.0312 2.0704 0.2891 N.4 1 UNK -0.1883
7 C 2.1141 0.0746 0.5873 C.3 1 UNK 0.1576
8 C1 -0.2376 0.7208 0.1944 C.3 1 UNK 0.4271
9 C2 2.9154 0.2733 -0.6936 C.3 1 UNK 0.0040
10 C3 -1.5540 0.4271 -0.0545 C.3 1 UNK 0.3566
11 C4 0.3332 -1.6297 0.1956 C.2 1 UNK 0.6679
12 C5 -2.0635 -0.8973 -0.2029 C.2 1 UNK 0.4716
13 C6 4.3737 0.6186 -0.4276 C.3 1 UNK -0.0595
14 C7 -1.2245 2.5950 0.0974 C.3 1 UNK 0.2480
15 H -1.3191 -2.7909 -0.1497 H 1 UNK 0.4576
16 H1 -3.1405 1.7918 -0.2810 H 1 UNK 0.3113
17 H2 0.8158 2.5418 0.4612 H 1 UNK 0.3166
18 H3 2.5651 -0.7113 1.1564 H 1 UNK 0.1028
19 H4 2.1210 1.0004 1.1237 H 1 UNK 0.1028
20 H5 2.4721 1.0694 -1.2545 H 1 UNK 0.0324
21 H6 2.8956 -0.6504 -1.2333 H 1 UNK 0.0324
22 H7 4.4291 1.5405 0.1127 H 1 UNK 0.0232
23 H8 4.8920 0.7189 -1.3583 H 1 UNK 0.0232
24 H9 4.8252 -0.1609 0.1498 H 1 UNK 0.0232
25 H10 -1.4162 3.6090 0.1064 H 1 UNK 0.1583
@<TRIPOS>BOND
1 1 11 2
2 2 12 2
3 3 7 1
4 3 8 1
5 3 11 am
6 4 11 am
7 4 12 am
8 5 10 1
9 5 14 1
10 6 8 1
11 6 14 1
12 7 9 1
13 8 10 1
14 9 13 1
15 10 12 1
16 4 15 1
17 5 16 1
18 6 17 1
19 7 18 1
20 7 19 1
21 9 20 1
22 9 21 1
23 13 22 1
24 13 23 1
25 13 24 1
26 14 25 1
@<TRIPOS>MOLECULE
FDBD00687
31 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.4167 2.3656 0.4212 O.3 1 UNK -0.3915
2 C 0.7056 -0.0351 0.4283 C.3 1 UNK -0.0126
3 C1 -0.0704 1.1567 -0.1560 C.3 1 UNK 0.0585
4 C2 0.1195 -1.3636 -0.0670 C.3 1 UNK -0.0474
5 C3 -2.1491 -0.2825 -0.3743 C.3 1 UNK -0.0415
6 C4 -1.5705 1.0447 0.1258 C.3 1 UNK -0.0240
7 C5 -1.3769 -1.4666 0.2195 C.3 1 UNK -0.0500
8 C6 2.1959 0.0476 0.0872 C.3 1 UNK -0.0415
9 C7 -3.6356 -0.3844 -0.0380 C.3 1 UNK -0.0623
10 C8 2.9640 -1.0757 0.7771 C.3 1 UNK -0.0623
11 C9 2.4009 -0.0067 -1.4238 C.3 1 UNK -0.0623
12 H 1.3677 2.4463 0.2481 H 1 UNK 0.2098
13 H1 0.6060 0.0072 1.4928 H 1 UNK 0.0328
14 H2 0.0759 1.1570 -1.2160 H 1 UNK 0.0596
15 H3 0.6225 -2.1691 0.4260 H 1 UNK 0.0269
16 H4 0.2589 -1.4135 -1.1267 H 1 UNK 0.0269
17 H5 -2.0444 -0.3138 -1.4387 H 1 UNK 0.0299
18 H6 -2.0757 1.8494 -0.3662 H 1 UNK 0.0293
19 H7 -1.7127 1.0897 1.1854 H 1 UNK 0.0293
20 H8 -1.5271 -1.4828 1.2788 H 1 UNK 0.0268
21 H9 -1.7427 -2.3647 -0.2326 H 1 UNK 0.0268
22 H10 2.5756 0.9821 0.4440 H 1 UNK 0.0299
23 H11 -3.7639 -0.3550 1.0239 H 1 UNK 0.0232
24 H12 -4.0252 -1.3053 -0.4190 H 1 UNK 0.0232
25 H13 -4.1591 0.4357 -0.4833 H 1 UNK 0.0232
26 H14 2.5988 -2.0209 0.4334 H 1 UNK 0.0232
27 H15 2.8267 -1.0038 1.8358 H 1 UNK 0.0232
28 H16 4.0052 -0.9902 0.5459 H 1 UNK 0.0232
29 H17 2.0270 -0.9355 -1.8013 H 1 UNK 0.0232
30 H18 3.4446 0.0741 -1.6453 H 1 UNK 0.0232
31 H19 1.8748 0.8032 -1.8844 H 1 UNK 0.0232
@<TRIPOS>BOND
1 1 3 1
2 2 3 1
3 2 4 1
4 2 8 1
5 3 6 1
6 4 7 1
7 5 6 1
8 5 7 1
9 5 9 1
10 8 10 1
11 8 11 1
12 1 12 1
13 2 13 1
14 3 14 1
15 4 15 1
16 4 16 1
17 5 17 1
18 6 18 1
19 6 19 1
20 7 20 1
21 7 21 1
22 8 22 1
23 9 23 1
24 9 24 1
25 9 25 1
26 10 26 1
27 10 27 1
28 10 28 1
29 11 29 1
30 11 30 1
31 11 31 1
@<TRIPOS>MOLECULE
FDBD00688
94 97 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.0717 -2.4370 -0.7728 O.3 1 UNK -0.3446
2 O1 -5.0762 -1.3934 -3.0086 O.3 1 UNK -0.3638
3 O2 0.0813 -4.5780 -0.6133 O.3 1 UNK -0.3643
4 O3 0.9329 -2.8276 3.3392 O.3 1 UNK -0.3909
5 O4 4.5395 0.0750 -1.4944 O.3 1 UNK -0.3411
6 O5 -3.1709 -3.2724 0.3256 O.3 1 UNK -0.3915
7 O6 4.8595 1.7851 0.0799 O.3 1 UNK -0.3428
8 O7 4.1704 -1.9682 2.6359 O.co2 1 UNK -0.5494
9 O8 3.9719 -4.1321 1.9473 O.co2 1 UNK -0.5494
10 O9 6.1130 2.1905 -2.4733 O.3 1 UNK -0.3812
11 O10 7.8567 3.5299 1.2857 O.3 1 UNK -0.3835
12 O11 -7.2033 1.8154 0.3056 O.3 1 UNK -0.4582
13 O12 -7.7652 0.5394 2.1420 O.2 1 UNK -0.2456
14 N 8.7052 2.6521 -1.3801 N.4 1 UNK 0.2246
15 C -0.0505 -3.1933 -0.2898 C.3 1 UNK 0.1723
16 C1 2.3256 -2.7647 -0.1671 C.3 1 UNK 0.0748
17 C2 2.2811 -2.5098 1.3462 C.3 1 UNK 0.0511
18 C3 -0.1989 -2.9804 1.2213 C.3 1 UNK 0.0280
19 C4 1.1001 -3.2482 1.9854 C.3 1 UNK 0.0704
20 C5 -1.2676 -2.6501 -1.0819 C.3 1 UNK 0.0274
21 C6 -2.5786 -3.4461 -0.9555 C.3 1 UNK 0.0626
22 C7 -4.1942 -1.7250 -1.9257 C.3 1 UNK 0.0915
23 C8 -3.5910 -3.0949 -2.0560 C.3 1 UNK 0.0025
24 C9 3.4348 -1.9852 -0.9068 C.3 1 UNK 0.0043
25 C10 -5.6859 -1.5551 -1.7183 C.3 1 UNK 0.1040
26 C11 3.4560 -0.4557 -0.7280 C.3 1 UNK 0.0826
27 C12 3.5499 -2.9861 1.9907 C.2 1 UNK 0.0497
28 C13 5.4870 0.7358 -0.6599 C.3 1 UNK 0.1913
29 C14 6.6433 1.2876 -1.4984 C.3 1 UNK 0.1506
30 C15 7.6506 2.0091 -0.5924 C.3 1 UNK 0.0359
31 C16 6.9461 3.0422 0.3029 C.3 1 UNK 0.1258
32 C17 -6.1769 -0.4095 -0.9400 C.2 1 UNK -0.0464
33 C18 5.7462 2.4012 1.0189 C.3 1 UNK 0.0902
34 C19 2.2017 0.2112 -1.2117 C.2 1 UNK -0.0555
35 C20 4.9394 3.4356 1.7979 C.3 1 UNK -0.0359
36 C21 -6.7989 -0.4951 0.2460 C.2 1 UNK 0.0211
37 C22 1.3653 0.8797 -0.4041 C.2 1 UNK -0.0633
38 C23 -7.3106 0.6634 1.0129 C.2 1 UNK 0.3320
39 C24 0.1088 1.4315 -0.8538 C.2 1 UNK -0.0620
40 C25 -0.7577 2.0301 -0.0237 C.2 1 UNK -0.0618
41 C26 -7.5684 3.0533 0.9600 C.3 1 UNK 0.1040
42 C27 -6.6315 4.1469 0.4299 C.3 1 UNK 0.0026
43 C28 -2.0542 2.5039 -0.4517 C.2 1 UNK -0.0618
44 C29 -9.0214 3.3631 0.6229 C.3 1 UNK -0.0274
45 C30 -5.2120 3.8609 0.8376 C.2 1 UNK -0.0805
46 C31 -2.9476 3.0397 0.3929 C.2 1 UNK -0.0621
47 C32 -4.2767 3.4256 -0.0194 C.2 1 UNK -0.0656
48 H 0.8366 -4.9518 -0.1330 H 1 UNK 0.2128
49 H1 1.7514 -2.9932 3.8327 H 1 UNK 0.2098
50 H2 -2.5248 -3.4963 1.0136 H 1 UNK 0.2098
51 H3 5.4789 1.7211 -3.0377 H 1 UNK 0.2103
52 H4 8.6193 3.9373 0.8460 H 1 UNK 0.2102
53 H5 9.1629 1.9556 -1.9682 H 1 UNK 0.1999
54 H6 9.3913 3.0707 -0.7521 H 1 UNK 0.1999
55 H7 8.2956 3.3777 -1.9685 H 1 UNK 0.1999
56 H8 2.5427 -3.8080 -0.2637 H 1 UNK 0.0605
57 H9 2.1678 -1.4567 1.4980 H 1 UNK 0.0411
58 H10 -0.9547 -3.6432 1.5879 H 1 UNK 0.0342
59 H11 -0.4616 -1.9552 1.3792 H 1 UNK 0.0342
60 H12 1.3150 -4.2958 1.9500 H 1 UNK 0.0602
61 H13 -0.9986 -2.6288 -2.1173 H 1 UNK 0.0342
62 H14 -1.4766 -1.6903 -0.6577 H 1 UNK 0.0342
63 H15 -2.3133 -4.4756 -1.0768 H 1 UNK 0.0596
64 H16 -3.3407 -1.3196 -1.4236 H 1 UNK 0.0626
65 H17 -4.3826 -3.8141 -2.0252 H 1 UNK 0.0316
66 H18 -3.0545 -3.1071 -2.9817 H 1 UNK 0.0316
67 H19 3.3275 -2.1860 -1.9523 H 1 UNK 0.0319
68 H20 4.3506 -2.3274 -0.4720 H 1 UNK 0.0319
69 H21 -6.4951 -2.1426 -1.3376 H 1 UNK 0.0667
70 H22 3.5545 -0.2649 0.3202 H 1 UNK 0.0642
71 H23 5.8808 0.0236 0.0348 H 1 UNK 0.0939
72 H24 7.1515 0.4859 -1.9924 H 1 UNK 0.0702
73 H25 8.1047 1.2716 0.0359 H 1 UNK 0.0904
74 H26 6.6053 3.8469 -0.3145 H 1 UNK 0.0677
75 H27 -6.0324 0.5327 -1.3356 H 1 UNK 0.0601
76 H28 6.1500 1.6721 1.6899 H 1 UNK 0.0622
77 H29 1.9712 0.1525 -2.2159 H 1 UNK 0.0598
78 H30 4.5395 4.1604 1.1199 H 1 UNK 0.0255
79 H31 5.5750 3.9233 2.5072 H 1 UNK 0.0255
80 H32 4.1379 2.9486 2.3130 H 1 UNK 0.0255
81 H33 -6.9298 -1.4347 0.6522 H 1 UNK 0.0686
82 H34 1.6321 1.0057 0.5848 H 1 UNK 0.0615
83 H35 -0.1321 1.3623 -1.8549 H 1 UNK 0.0617
84 H36 -0.4869 2.1580 0.9639 H 1 UNK 0.0618
85 H37 -7.4735 2.9901 2.0239 H 1 UNK 0.0734
86 H38 -6.9303 5.0927 0.8312 H 1 UNK 0.0343
87 H39 -6.6895 4.1672 -0.6383 H 1 UNK 0.0343
88 H40 -2.3033 2.4266 -1.4502 H 1 UNK 0.0618
89 H41 -9.1347 3.4300 -0.4390 H 1 UNK 0.0265
90 H42 -9.3008 4.2938 1.0707 H 1 UNK 0.0265
91 H43 -9.6492 2.5831 1.0002 H 1 UNK 0.0265
92 H44 -4.9452 4.0066 1.8238 H 1 UNK 0.0573
93 H45 -2.6741 3.1820 1.3778 H 1 UNK 0.0617
94 H46 -4.5182 3.3635 -1.0208 H 1 UNK 0.0614
@<TRIPOS>BOND
1 1 15 1
2 1 16 1
3 2 22 1
4 2 25 1
5 3 15 1
6 4 19 1
7 5 26 1
8 5 28 1
9 6 21 1
10 7 28 1
11 7 33 1
12 8 27 ar
13 9 27 ar
14 10 29 1
15 11 31 1
16 12 38 1
17 12 41 1
18 13 38 2
19 14 30 1
20 15 18 1
21 15 20 1
22 16 17 1
23 16 24 1
24 17 19 1
25 17 27 1
26 18 19 1
27 20 21 1
28 21 23 1
29 22 23 1
30 22 25 1
31 24 26 1
32 25 32 1
33 26 34 1
34 28 29 1
35 29 30 1
36 30 31 1
37 31 33 1
38 32 36 2
39 33 35 1
40 34 37 2
41 36 38 1
42 37 39 1
43 39 40 2
44 40 43 1
45 41 42 1
46 41 44 1
47 42 45 1
48 43 46 2
49 45 47 2
50 46 47 1
51 3 48 1
52 4 49 1
53 6 50 1
54 10 51 1
55 11 52 1
56 14 53 1
57 14 54 1
58 14 55 1
59 16 56 1
60 17 57 1
61 18 58 1
62 18 59 1
63 19 60 1
64 20 61 1
65 20 62 1
66 21 63 1
67 22 64 1
68 23 65 1
69 23 66 1
70 24 67 1
71 24 68 1
72 25 69 1
73 26 70 1
74 28 71 1
75 29 72 1
76 30 73 1
77 31 74 1
78 32 75 1
79 33 76 1
80 34 77 1
81 35 78 1
82 35 79 1
83 35 80 1
84 36 81 1
85 37 82 1
86 39 83 1
87 40 84 1
88 41 85 1
89 42 86 1
90 42 87 1
91 43 88 1
92 44 89 1
93 44 90 1
94 44 91 1
95 45 92 1
96 46 93 1
97 47 94 1
@<TRIPOS>MOLECULE
FDBD00689
37 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.0338 0.7196 0.1179 O.3 1 UNK -0.3481
2 O1 -3.7546 -1.6565 -0.1636 O.3 1 UNK -0.3482
3 O2 1.3914 -2.4482 -0.1858 O.2 1 UNK -0.2946
4 O3 4.1343 -0.6797 -1.2156 O.co2 1 UNK -0.5476
5 O4 4.3305 -1.0159 1.0380 O.co2 1 UNK -0.5476
6 N 0.8121 1.4692 0.2774 N.4 1 UNK 0.3375
7 N1 2.0786 0.9738 0.2351 N.3 1 UNK -0.2709
8 C -0.3380 0.6741 0.1651 C.3 1 UNK 0.0079
9 C1 -0.2158 -0.7216 -0.0009 C.3 1 UNK 0.0653
10 C2 -2.7232 0.3513 0.0924 C.3 1 UNK 0.0927
11 C3 -1.6411 1.2062 0.2104 C.3 1 UNK 0.0202
12 C4 -2.5655 -1.0028 -0.0681 C.3 1 UNK 0.0886
13 C5 -1.3176 -1.5788 -0.1196 C.3 1 UNK -0.0093
14 C6 0.7104 2.9100 0.4504 C.3 1 UNK -0.0180
15 C7 1.1412 -1.2632 -0.0466 C.2 1 UNK 0.1687
16 C8 2.2754 -0.2962 0.0847 C.3 1 UNK 0.1421
17 C9 -4.6818 -0.5586 -0.0434 C.3 1 UNK 0.1491
18 C10 0.6912 3.6289 -0.8828 C.3 1 UNK -0.0240
19 C11 3.7064 -0.7117 0.0550 C.2 1 UNK 0.0706
20 H 0.2366 0.6342 0.1683 H 1 UNK 0.2214
21 H1 2.5270 1.2386 1.1121 H 1 UNK 0.1741
22 H2 0.0745 1.6541 0.2845 H 1 UNK 0.0863
23 H3 -1.2770 -0.8546 -0.0330 H 1 UNK 0.0434
24 H4 -2.1314 1.2351 0.2087 H 1 UNK 0.0625
25 H5 -1.7163 1.9176 -0.5853 H 1 UNK 0.0346
26 H6 -1.7258 1.5885 1.2062 H 1 UNK 0.0346
27 H7 -1.8357 -1.7809 -0.1509 H 1 UNK 0.0623
28 H8 -1.2585 -2.2924 0.6755 H 1 UNK 0.0300
29 H9 -1.2430 -1.9924 -1.1036 H 1 UNK 0.0300
30 H10 1.5504 3.2522 1.0180 H 1 UNK 0.0816
31 H11 -0.2059 3.1232 0.9602 H 1 UNK 0.0816
32 H12 1.5702 -1.0919 -0.0359 H 1 UNK 0.0649
33 H13 -5.2846 -0.5248 -0.9268 H 1 UNK 0.0871
34 H14 -5.2656 -0.7315 0.8365 H 1 UNK 0.0871
35 H15 1.6008 3.4282 -1.4094 H 1 UNK 0.0281
36 H16 0.5991 4.6822 -0.7187 H 1 UNK 0.0281
37 H17 -0.1398 3.2841 -1.4620 H 1 UNK 0.0281
@<TRIPOS>BOND
1 1 10 1
2 1 17 1
3 2 12 1
4 2 17 1
5 3 15 2
6 4 19 ar
7 5 19 ar
8 6 7 1
9 6 8 1
10 6 14 1
11 7 16 1
12 8 9 1
13 8 11 1
14 9 13 1
15 9 15 1
16 10 11 1
17 10 12 1
18 12 13 1
19 14 18 1
20 15 16 1
21 16 19 1
22 6 20 1
23 7 21 1
24 8 22 1
25 9 23 1
26 10 24 1
27 11 25 1
28 11 26 1
29 12 27 1
30 13 28 1
31 13 29 1
32 14 30 1
33 14 31 1
34 16 32 1
35 17 33 1
36 17 34 1
37 18 35 1
38 18 36 1
39 18 37 1
@<TRIPOS>MOLECULE
FDBD00690
13 13 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P 1.0624 0.1655 -0.0159 P.3 1 UNK 0.1395
2 O -1.2923 -1.2638 0.2681 O.3 1 UNK -0.3607
3 O1 2.3179 -0.8013 -0.3020 O.3 1 UNK -0.3558
4 O2 0.8429 0.1310 1.5790 O.3 1 UNK -0.3558
5 O3 1.0501 1.5024 -0.6879 O.2 1 UNK -0.4581
6 C -0.3657 -0.7307 -0.6917 C.3 1 UNK 0.1376
7 C1 -1.7226 -0.1173 -0.4770 C.3 1 UNK 0.0898
8 C2 -1.8927 1.1142 0.3274 C.3 1 UNK -0.0358
9 H 0.1759 -1.1081 -1.5338 H 1 UNK 0.0701
10 H1 -2.5123 0.1557 -1.1455 H 1 UNK 0.0624
11 H2 -1.1836 1.1176 1.1287 H 1 UNK 0.0255
12 H3 -2.8842 1.1441 0.7285 H 1 UNK 0.0255
13 H4 -1.7332 1.9708 -0.2937 H 1 UNK 0.0255
@<TRIPOS>BOND
1 1 3 1
2 1 4 1
3 1 5 2
4 1 6 1
5 2 6 1
6 2 7 1
7 6 7 1
8 7 8 1
9 6 9 1
10 7 10 1
11 8 11 1
12 8 12 1
13 8 13 1
@<TRIPOS>MOLECULE
FDBD00691
33 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 0.2998 -4.4445 0.8123 Cl 1 UNK -0.0835
2 O 2.4289 3.3083 -0.1483 O.2 1 UNK -0.2732
3 N 2.3415 1.0154 -0.5545 N.am 1 UNK -0.2723
4 N1 -0.1275 1.7954 1.0323 N.2 1 UNK -0.2734
5 C 0.5201 -0.4670 0.3159 C.ar 1 UNK 0.0233
6 C1 1.8007 -0.2803 -0.2451 C.ar 1 UNK 0.0452
7 C2 -0.4428 0.6574 0.5126 C.2 1 UNK 0.0750
8 C3 1.2493 1.9939 1.4332 C.3 1 UNK 0.1169
9 C4 2.0448 2.1785 0.1656 C.2 1 UNK 0.2410
10 C5 -1.8571 0.4810 0.0728 C.ar 1 UNK 0.0006
11 C6 0.0713 -1.7562 0.6560 C.ar 1 UNK -0.0324
12 C7 2.5651 -1.4316 -0.5207 C.ar 1 UNK -0.0383
13 C8 3.3093 1.1136 -1.6471 C.3 1 UNK 0.0084
14 C9 0.8626 -2.8718 0.4008 C.ar 1 UNK 0.0417
15 C10 2.1038 -2.7105 -0.1989 C.ar 1 UNK -0.0416
16 C11 -2.1429 -0.3511 -1.0027 C.ar 1 UNK -0.0526
17 C12 -2.8735 1.1501 0.7437 C.ar 1 UNK -0.0526
18 C13 -3.4655 -0.5164 -1.4139 C.ar 1 UNK -0.0611
19 C14 -4.1960 0.9846 0.3325 C.ar 1 UNK -0.0611
20 C15 -4.4919 0.1513 -0.7463 C.ar 1 UNK -0.0617
21 H 1.6042 1.1394 1.9706 H 1 UNK 0.0605
22 H1 1.3453 2.8438 2.0762 H 1 UNK 0.0605
23 H2 -0.8532 -1.8755 1.0988 H 1 UNK 0.0639
24 H3 3.4878 -1.3276 -0.9711 H 1 UNK 0.0637
25 H4 3.4332 0.1527 -2.1012 H 1 UNK 0.0433
26 H5 4.2492 1.4499 -1.2619 H 1 UNK 0.0433
27 H6 2.9534 1.8100 -2.3773 H 1 UNK 0.0433
28 H7 2.6867 -3.5362 -0.4074 H 1 UNK 0.0633
29 H8 -1.3811 -0.8439 -1.4944 H 1 UNK 0.0624
30 H9 -2.6512 1.7658 1.5415 H 1 UNK 0.0624
31 H10 -3.6845 -1.1328 -2.2121 H 1 UNK 0.0618
32 H11 -4.9556 1.4787 0.8264 H 1 UNK 0.0618
33 H12 -5.4704 0.0289 -1.0505 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 14 1
2 2 9 2
3 3 6 1
4 3 9 am
5 3 13 1
6 4 7 2
7 4 8 1
8 5 6 ar
9 5 7 1
10 5 11 ar
11 6 12 ar
12 7 10 1
13 8 9 1
14 10 16 ar
15 10 17 ar
16 11 14 ar
17 12 15 ar
18 14 15 ar
19 16 18 ar
20 17 19 ar
21 18 20 ar
22 19 20 ar
23 8 21 1
24 8 22 1
25 11 23 1
26 12 24 1
27 13 25 1
28 13 26 1
29 13 27 1
30 15 28 1
31 16 29 1
32 17 30 1
33 18 31 1
34 19 32 1
35 20 33 1
@<TRIPOS>MOLECULE
FDBD00692
29 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.1485 -1.3937 0.3383 O.3 1 UNK -0.3611
2 N -2.9030 0.7944 -0.1740 N.4 1 UNK 0.2327
3 C -1.4550 1.0096 -0.0022 C.3 1 UNK 0.0056
4 C1 -0.6770 -0.2634 -0.4132 C.3 1 UNK 0.1259
5 C2 -3.3322 -0.3873 0.5756 C.3 1 UNK -0.0093
6 C3 -2.5438 -1.6115 0.1359 C.3 1 UNK 0.0885
7 C4 0.8136 -0.1589 -0.1658 C.ar 1 UNK -0.0135
8 C5 -1.0541 2.2297 -0.8338 C.3 1 UNK -0.0189
9 C6 1.7057 -0.8529 -0.9825 C.ar 1 UNK -0.0559
10 C7 1.2925 0.6310 0.8788 C.ar 1 UNK -0.0559
11 C8 3.0785 -0.7570 -0.7544 C.ar 1 UNK -0.0614
12 C9 2.6653 0.7270 1.1068 C.ar 1 UNK -0.0614
13 C10 3.5582 0.0330 0.2903 C.ar 1 UNK -0.0617
14 H -3.1080 0.6580 -1.1638 H 1 UNK 0.2018
15 H1 -3.4042 1.6106 0.1768 H 1 UNK 0.2018
16 H2 -1.2140 1.1992 1.0229 H 1 UNK 0.0877
17 H3 -0.8461 -0.3792 -1.4634 H 1 UNK 0.0703
18 H4 -4.3738 -0.5571 0.3993 H 1 UNK 0.0837
19 H5 -3.1575 -0.2187 1.6177 H 1 UNK 0.0837
20 H6 -2.8567 -2.4589 0.7094 H 1 UNK 0.0614
21 H7 -2.7237 -1.7895 -0.9038 H 1 UNK 0.0614
22 H8 -1.2899 2.0533 -1.8625 H 1 UNK 0.0285
23 H9 -0.0026 2.4001 -0.7331 H 1 UNK 0.0285
24 H10 -1.5894 3.0890 -0.4874 H 1 UNK 0.0285
25 H11 1.3504 -1.4372 -1.7554 H 1 UNK 0.0621
26 H12 0.6317 1.1443 1.4829 H 1 UNK 0.0621
27 H13 3.7391 -1.2705 -1.3585 H 1 UNK 0.0618
28 H14 3.0203 1.3115 1.8796 H 1 UNK 0.0618
29 H15 4.5738 0.1040 0.4591 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 4 1
2 1 6 1
3 2 3 1
4 2 5 1
5 3 4 1
6 3 8 1
7 4 7 1
8 5 6 1
9 7 9 ar
10 7 10 ar
11 9 11 ar
12 10 12 ar
13 11 13 ar
14 12 13 ar
15 2 14 1
16 2 15 1
17 3 16 1
18 4 17 1
19 5 18 1
20 5 19 1
21 6 20 1
22 6 21 1
23 8 22 1
24 8 23 1
25 8 24 1
26 9 25 1
27 10 26 1
28 11 27 1
29 12 28 1
30 13 29 1
@<TRIPOS>MOLECULE
FDBD00693
54 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.9115 -2.6737 -1.4913 S.3 1 UNK -0.0857
2 F -6.1881 1.2890 -0.2607 F 1 UNK -0.1659
3 F1 -5.2253 1.4078 1.6792 F 1 UNK -0.1659
4 F2 -4.5897 2.7257 0.0705 F 1 UNK -0.1659
5 N 2.5124 1.3371 -0.4724 N.4 1 UNK 0.2427
6 N1 5.3697 1.7702 -0.3901 N.4 1 UNK 0.2405
7 N2 -0.3672 -0.4324 0.5932 N.pl3 1 UNK -0.2981
8 C 3.0880 2.4955 0.2216 C.3 1 UNK 0.0094
9 C1 3.3781 0.9237 -1.5837 C.3 1 UNK 0.0094
10 C2 1.1631 1.6350 -0.9486 C.3 1 UNK -0.0300
11 C3 4.5033 2.1841 0.7205 C.3 1 UNK 0.0092
12 C4 4.7939 0.6130 -1.0859 C.3 1 UNK 0.0092
13 C5 0.2018 1.9354 0.2055 C.3 1 UNK 0.0036
14 C6 0.0732 0.8131 1.2348 C.3 1 UNK 0.0221
15 C7 6.7182 1.4707 0.0874 C.3 1 UNK -0.0427
16 C8 -1.6738 -0.4566 0.0430 C.ar 1 UNK 0.0484
17 C9 0.5223 -1.5359 0.6304 C.ar 1 UNK 0.0479
18 C10 -2.0489 -1.4391 -0.8944 C.ar 1 UNK 0.0341
19 C11 0.3647 -2.6255 -0.2489 C.ar 1 UNK 0.0341
20 C12 -2.6654 0.4714 0.4302 C.ar 1 UNK -0.0276
21 C13 1.5781 -1.6142 1.5648 C.ar 1 UNK -0.0393
22 C14 -3.9569 0.4403 -0.1030 C.ar 1 UNK 0.0566
23 C15 -3.3484 -1.4628 -1.4315 C.ar 1 UNK -0.0457
24 C16 1.2455 -3.7207 -0.2030 C.ar 1 UNK -0.0462
25 C17 -4.2978 -0.5259 -1.0373 C.ar 1 UNK -0.0490
26 C18 2.4477 -2.7074 1.6093 C.ar 1 UNK -0.0599
27 C19 2.2832 -3.7602 0.7223 C.ar 1 UNK -0.0606
28 C20 -4.9701 1.4426 0.3380 C.3 1 UNK 0.4175
29 H 2.4488 0.5643 0.1903 H 1 UNK 0.2038
30 H1 5.4346 2.5434 -1.0522 H 1 UNK 0.2035
31 H2 2.4689 2.7467 1.0574 H 1 UNK 0.0868
32 H3 3.1391 3.3152 -0.4643 H 1 UNK 0.0868
33 H4 3.4252 1.7136 -2.3040 H 1 UNK 0.0868
34 H5 2.9689 0.0395 -2.0259 H 1 UNK 0.0868
35 H6 0.7951 0.7914 -1.4944 H 1 UNK 0.0815
36 H7 1.2159 2.5043 -1.5702 H 1 UNK 0.0815
37 H8 4.9142 3.0596 1.1782 H 1 UNK 0.0868
38 H9 4.4484 1.3838 1.4286 H 1 UNK 0.0868
39 H10 4.7541 -0.2170 -0.4118 H 1 UNK 0.0868
40 H11 5.4096 0.3799 -1.9294 H 1 UNK 0.0868
41 H12 -0.7675 2.1222 -0.2075 H 1 UNK 0.0332
42 H13 0.6061 2.7788 0.7253 H 1 UNK 0.0332
43 H14 1.0236 0.6519 1.6991 H 1 UNK 0.0470
44 H15 -0.6538 1.0989 1.9660 H 1 UNK 0.0470
45 H16 6.6777 0.6608 0.7855 H 1 UNK 0.0778
46 H17 7.1268 2.3353 0.5675 H 1 UNK 0.0778
47 H18 7.3373 1.1968 -0.7412 H 1 UNK 0.0778
48 H19 -2.4293 1.1943 1.1279 H 1 UNK 0.0642
49 H20 1.7116 -0.8409 2.2350 H 1 UNK 0.0636
50 H21 -3.6004 -2.1834 -2.1259 H 1 UNK 0.0629
51 H22 1.1206 -4.5039 -0.8633 H 1 UNK 0.0629
52 H23 -5.2489 -0.5497 -1.4372 H 1 UNK 0.0623
53 H24 3.2121 -2.7310 2.3022 H 1 UNK 0.0618
54 H25 2.9259 -4.5672 0.7484 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 18 1
2 1 19 1
3 2 28 1
4 3 28 1
5 4 28 1
6 5 8 1
7 5 9 1
8 5 10 1
9 6 11 1
10 6 12 1
11 6 15 1
12 7 14 1
13 7 16 1
14 7 17 1
15 8 11 1
16 9 12 1
17 10 13 1
18 13 14 1
19 16 18 ar
20 16 20 ar
21 17 19 ar
22 17 21 ar
23 18 23 ar
24 19 24 ar
25 20 22 ar
26 21 26 ar
27 22 25 ar
28 22 28 1
29 23 25 ar
30 24 27 ar
31 26 27 ar
32 5 29 1
33 6 30 1
34 8 31 1
35 8 32 1
36 9 33 1
37 9 34 1
38 10 35 1
39 10 36 1
40 11 37 1
41 11 38 1
42 12 39 1
43 12 40 1
44 13 41 1
45 13 42 1
46 14 43 1
47 14 44 1
48 15 45 1
49 15 46 1
50 15 47 1
51 20 48 1
52 21 49 1
53 23 50 1
54 24 51 1
55 25 52 1
56 26 53 1
57 27 54 1
@<TRIPOS>MOLECULE
FDBD00694
25 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.9293 2.0207 0.9836 O.2 1 UNK -0.2745
2 O1 -2.9953 -1.6522 -0.9137 O.2 1 UNK -0.2752
3 N -2.2149 0.3933 -0.0907 N.am 1 UNK -0.2448
4 C -0.2706 -0.3115 1.0029 C.3 1 UNK 0.0693
5 C1 -1.0165 -1.5318 0.4550 C.3 1 UNK 0.0397
6 C2 -1.1576 0.8628 0.6592 C.2 1 UNK 0.2294
7 C3 1.0767 -0.1577 0.3823 C.ar 1 UNK -0.0351
8 C4 -2.2004 -0.9700 -0.2819 C.2 1 UNK 0.2226
9 C5 -3.2386 1.2701 -0.6266 C.3 1 UNK 0.0108
10 C6 2.1984 -0.7056 1.0051 C.ar 1 UNK -0.0578
11 C7 1.2158 0.5343 -0.8208 C.ar 1 UNK -0.0578
12 C8 3.4587 -0.5614 0.4249 C.ar 1 UNK -0.0615
13 C9 2.4761 0.6784 -1.4011 C.ar 1 UNK -0.0615
14 C10 3.5974 0.1306 -0.7782 C.ar 1 UNK -0.0617
15 H -0.0916 -0.3991 2.0542 H 1 UNK 0.0448
16 H1 -1.3383 -2.1655 1.2549 H 1 UNK 0.0369
17 H2 -0.3958 -2.1287 -0.1801 H 1 UNK 0.0369
18 H3 -3.0284 2.2798 -0.3415 H 1 UNK 0.0433
19 H4 -4.1936 0.9817 -0.2397 H 1 UNK 0.0433
20 H5 -3.2490 1.1957 -1.6940 H 1 UNK 0.0433
21 H6 2.0957 -1.2177 1.8952 H 1 UNK 0.0620
22 H7 0.3862 0.9397 -1.2817 H 1 UNK 0.0620
23 H8 4.2884 -0.9667 0.8857 H 1 UNK 0.0618
24 H9 2.5788 1.1903 -2.2913 H 1 UNK 0.0618
25 H10 4.5298 0.2373 -1.2075 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 2
2 2 8 2
3 3 6 am
4 3 8 am
5 3 9 1
6 4 5 1
7 4 6 1
8 4 7 1
9 5 8 1
10 7 10 ar
11 7 11 ar
12 10 12 ar
13 11 13 ar
14 12 14 ar
15 13 14 ar
16 4 15 1
17 5 16 1
18 5 17 1
19 9 18 1
20 9 19 1
21 9 20 1
22 10 21 1
23 11 22 1
24 12 23 1
25 13 24 1
26 14 25 1
@<TRIPOS>MOLECULE
FDBD00695
38 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 4.3759 -2.8607 0.1803 Cl 1 UNK -0.0854
2 S 0.4211 -1.2636 1.0217 S.3 1 UNK -0.1300
3 O 2.3110 2.5640 -0.8543 O.2 1 UNK -0.2731
4 O1 -2.1507 2.0851 1.5566 O.2 1 UNK -0.2692
5 O2 5.3604 0.5101 0.0076 O.co2 1 UNK -0.5433
6 O3 4.3871 0.0327 -2.0061 O.co2 1 UNK -0.5433
7 N 2.2714 0.5146 0.3114 N.am 1 UNK -0.2523
8 N1 -0.6351 1.4084 -0.0623 N.am 1 UNK -0.2968
9 N2 -4.0767 2.3920 -0.3999 N.4 1 UNK 0.2307
10 C 1.2515 0.3141 1.3270 C.3 1 UNK 0.1041
11 C1 0.5689 1.5738 0.7510 C.3 1 UNK 0.1285
12 C2 1.8682 1.7394 -0.0895 C.2 1 UNK 0.2439
13 C3 3.2440 -0.3919 0.0343 C.2 1 UNK 0.0749
14 C4 1.9540 -2.2411 1.2193 C.3 1 UNK 0.0331
15 C5 3.1419 -1.6662 0.4708 C.2 1 UNK 0.0514
16 C6 -1.9169 1.6830 0.4179 C.2 1 UNK 0.2665
17 C7 -3.0082 1.4114 -0.6118 C.3 1 UNK 0.0789
18 C8 4.3725 0.0641 -0.7926 C.2 1 UNK 0.0871
19 C9 -3.5054 -0.0155 -0.5080 C.ar 1 UNK 0.0091
20 C10 -2.8881 -1.0009 -1.2576 C.ar 1 UNK -0.0528
21 C11 -4.5653 -0.3008 0.3343 C.ar 1 UNK -0.0528
22 C12 -3.3458 -2.3150 -1.1619 C.ar 1 UNK -0.0613
23 C13 -5.0228 -1.6150 0.4300 C.ar 1 UNK -0.0613
24 C14 -4.4130 -2.6221 -0.3182 C.ar 1 UNK -0.0617
25 H -0.5375 1.0896 -0.9886 H 1 UNK 0.1497
26 H1 -3.6941 3.3342 -0.4793 H 1 UNK 0.2005
27 H2 -4.4758 2.2644 0.5301 H 1 UNK 0.2005
28 H3 -4.8038 2.2599 -1.1030 H 1 UNK 0.2005
29 H4 1.4209 0.2448 2.3812 H 1 UNK 0.0644
30 H5 0.1595 2.3162 1.4038 H 1 UNK 0.0622
31 H6 1.7728 -3.2314 0.8567 H 1 UNK 0.0435
32 H7 2.2026 -2.2278 2.2599 H 1 UNK 0.0435
33 H8 -2.6261 1.5176 -1.6056 H 1 UNK 0.1002
34 H9 -2.0988 -0.7666 -1.8798 H 1 UNK 0.0622
35 H10 -5.0118 0.4493 0.8848 H 1 UNK 0.0622
36 H11 -2.8947 -3.0601 -1.7154 H 1 UNK 0.0618
37 H12 -5.8125 -1.8423 1.0544 H 1 UNK 0.0618
38 H13 -4.7516 -3.5944 -0.2474 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 15 1
2 2 10 1
3 2 14 1
4 3 12 2
5 4 16 2
6 5 18 ar
7 6 18 ar
8 7 10 1
9 7 12 am
10 7 13 1
11 8 11 1
12 8 16 am
13 9 17 1
14 10 11 1
15 11 12 1
16 13 15 2
17 13 18 1
18 14 15 1
19 16 17 1
20 17 19 1
21 19 20 ar
22 19 21 ar
23 20 22 ar
24 21 23 ar
25 22 24 ar
26 23 24 ar
27 8 25 1
28 9 26 1
29 9 27 1
30 9 28 1
31 10 29 1
32 11 30 1
33 14 31 1
34 14 32 1
35 17 33 1
36 20 34 1
37 21 35 1
38 22 36 1
39 23 37 1
40 24 38 1
@<TRIPOS>MOLECULE
FDBD00696
67 71 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.9822 4.3175 -0.0339 O.3 1 UNK -0.3760
2 O1 1.1482 -6.1968 -1.0471 O.2 1 UNK -0.2927
3 N -5.7223 1.1974 0.0567 N.pl3 1 UNK -0.3360
4 C 1.3134 1.9533 0.3386 C.3 1 UNK 0.0122
5 C1 2.0771 0.8019 1.0228 C.3 1 UNK -0.0254
6 C2 1.1749 -0.3688 1.4256 C.3 1 UNK -0.0150
7 C3 2.4663 2.9988 0.1772 C.3 1 UNK 0.1320
8 C4 0.7024 1.3975 -0.9608 C.3 1 UNK -0.0332
9 C5 2.8800 1.5077 2.1163 C.3 1 UNK -0.0455
10 C6 3.2290 2.8890 1.5247 C.3 1 UNK -0.0118
11 C7 -0.1642 0.1112 -0.7763 C.3 1 UNK 0.0066
12 C8 0.4495 -0.9301 0.1840 C.2 1 UNK -0.0553
13 C9 1.9922 -1.4268 2.1895 C.3 1 UNK -0.0422
14 C10 0.1846 2.5644 1.2129 C.3 1 UNK -0.0557
15 C11 0.3493 -2.2704 -0.0237 C.2 1 UNK -0.0436
16 C12 1.2143 -2.7269 2.3066 C.3 1 UNK -0.0268
17 C13 -1.6503 0.4024 -0.5536 C.ar 1 UNK -0.0401
18 C14 0.9051 -3.2415 0.9278 C.2 1 UNK -0.0409
19 C15 3.3890 2.6931 -0.9348 C.1 1 UNK -0.0673
20 C16 -0.3904 -2.9321 -1.1698 C.3 1 UNK -0.0204
21 C17 1.1431 -4.5246 0.6087 C.2 1 UNK -0.0158
22 C18 0.4444 -4.0342 -1.8096 C.3 1 UNK 0.0139
23 C19 -2.4648 0.7079 -1.6395 C.ar 1 UNK -0.0563
24 C20 -2.1774 0.3587 0.7337 C.ar 1 UNK -0.0563
25 C21 0.9086 -5.0239 -0.7688 C.2 1 UNK 0.1567
26 C22 4.1396 2.4449 -1.8387 C.1 1 UNK -0.1027
27 C23 -3.8192 0.9725 -1.4366 C.ar 1 UNK -0.0404
28 C24 -3.5319 0.6230 0.9368 C.ar 1 UNK -0.0404
29 C25 -4.3529 0.9299 -0.1484 C.ar 1 UNK 0.0292
30 C26 5.0537 2.1427 -2.9392 C.3 1 UNK -0.0025
31 C27 -6.4342 2.1002 -0.8260 C.3 1 UNK 0.0004
32 C28 -6.4393 0.5622 1.1447 C.3 1 UNK 0.0004
33 H 1.3700 4.5553 0.6799 H 1 UNK 0.2114
34 H1 2.7480 0.2691 0.3819 H 1 UNK 0.0313
35 H2 0.4120 -0.0324 2.0962 H 1 UNK 0.0349
36 H3 1.5022 1.1670 -1.6332 H 1 UNK 0.0281
37 H4 0.0443 2.1545 -1.3333 H 1 UNK 0.0281
38 H5 3.7705 0.9594 2.3427 H 1 UNK 0.0269
39 H6 2.3301 1.5887 3.0306 H 1 UNK 0.0269
40 H7 2.9160 3.6658 2.1906 H 1 UNK 0.0303
41 H8 4.2842 2.9921 1.3808 H 1 UNK 0.0303
42 H9 -0.1372 -0.3841 -1.7244 H 1 UNK 0.0394
43 H10 2.2120 -1.0597 3.1702 H 1 UNK 0.0274
44 H11 2.8976 -1.6156 1.6515 H 1 UNK 0.0274
45 H12 0.6044 2.9522 2.1175 H 1 UNK 0.0236
46 H13 -0.5334 1.8070 1.4489 H 1 UNK 0.0236
47 H14 -0.2950 3.3551 0.6746 H 1 UNK 0.0236
48 H15 0.3015 -2.5517 2.8367 H 1 UNK 0.0313
49 H16 1.7976 -3.4492 2.8384 H 1 UNK 0.0313
50 H17 -0.6173 -2.1935 -1.9100 H 1 UNK 0.0317
51 H18 -1.2864 -3.3708 -0.7829 H 1 UNK 0.0317
52 H19 1.4939 -5.1720 1.3317 H 1 UNK 0.0655
53 H20 1.2980 -3.5975 -2.2845 H 1 UNK 0.0348
54 H21 -0.1579 -4.5485 -2.5290 H 1 UNK 0.0348
55 H22 -2.0682 0.7386 -2.5918 H 1 UNK 0.0621
56 H23 -1.5683 0.1316 1.5352 H 1 UNK 0.0621
57 H24 -4.4265 1.1998 -2.2395 H 1 UNK 0.0636
58 H25 -3.9266 0.5915 1.8898 H 1 UNK 0.0636
59 H26 4.8218 2.7666 -3.7770 H 1 UNK 0.0362
60 H27 4.9475 1.1155 -3.2192 H 1 UNK 0.0362
61 H28 6.0607 2.3249 -2.6267 H 1 UNK 0.0362
62 H29 -5.7617 2.4781 -1.5675 H 1 UNK 0.0428
63 H30 -6.8325 2.9145 -0.2576 H 1 UNK 0.0428
64 H31 -7.2339 1.5744 -1.3045 H 1 UNK 0.0428
65 H32 -5.7701 -0.0670 1.6935 H 1 UNK 0.0428
66 H33 -7.2392 -0.0277 0.7484 H 1 UNK 0.0428
67 H34 -6.8378 1.3124 1.7953 H 1 UNK 0.0428
@<TRIPOS>BOND
1 1 7 1
2 2 25 2
3 3 29 1
4 3 31 1
5 3 32 1
6 4 5 1
7 4 7 1
8 4 8 1
9 4 14 1
10 5 6 1
11 5 9 1
12 6 12 1
13 6 13 1
14 7 10 1
15 7 19 1
16 8 11 1
17 9 10 1
18 11 12 1
19 11 17 1
20 12 15 2
21 13 16 1
22 15 18 1
23 15 20 1
24 16 18 1
25 17 23 ar
26 17 24 ar
27 18 21 2
28 19 26 3
29 20 22 1
30 21 25 1
31 22 25 1
32 23 27 ar
33 24 28 ar
34 26 30 1
35 27 29 ar
36 28 29 ar
37 1 33 1
38 5 34 1
39 6 35 1
40 8 36 1
41 8 37 1
42 9 38 1
43 9 39 1
44 10 40 1
45 10 41 1
46 11 42 1
47 13 43 1
48 13 44 1
49 14 45 1
50 14 46 1
51 14 47 1
52 16 48 1
53 16 49 1
54 20 50 1
55 20 51 1
56 21 52 1
57 22 53 1
58 22 54 1
59 23 55 1
60 24 56 1
61 27 57 1
62 28 58 1
63 30 59 1
64 30 60 1
65 30 61 1
66 31 62 1
67 31 63 1
68 31 64 1
69 32 65 1
70 32 66 1
71 32 67 1
@<TRIPOS>MOLECULE
FDBD00697
39 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br 5.8689 0.2531 -0.1535 Br 1 UNK -0.0503
2 N -2.8333 1.9884 -0.2826 N.4 1 UNK 0.2309
3 N1 -0.6213 -1.6816 1.0495 N.ar 1 UNK -0.2593
4 C -0.2986 0.4469 -0.0594 C.3 1 UNK 0.0312
5 C1 -0.8617 1.3788 1.0456 C.3 1 UNK -0.0003
6 C2 -2.3912 1.4751 1.0097 C.3 1 UNK -0.0315
7 C3 1.2263 0.3976 -0.0823 C.ar 1 UNK -0.0382
8 C4 -0.8955 -0.9546 -0.0402 C.ar 1 UNK 0.0488
9 C5 1.8644 0.1724 -1.2829 C.ar 1 UNK -0.0569
10 C6 1.9138 0.5810 1.0977 C.ar 1 UNK -0.0569
11 C7 -1.6483 -1.3529 -1.1143 C.ar 1 UNK -0.0398
12 C8 -2.3115 3.3373 -0.5064 C.3 1 UNK -0.0433
13 C9 -4.2947 1.9887 -0.3636 C.3 1 UNK -0.0433
14 C10 3.2584 0.1284 -1.3042 C.ar 1 UNK -0.0475
15 C11 3.3078 0.5369 1.0764 C.ar 1 UNK -0.0475
16 C12 -2.1786 -2.6373 -1.0657 C.ar 1 UNK -0.0586
17 C13 3.9800 0.3105 -0.1245 C.ar 1 UNK 0.0179
18 C14 -1.1535 -2.9243 1.0612 C.ar 1 UNK 0.0279
19 C15 -1.9313 -3.4445 0.0392 C.ar 1 UNK -0.0436
20 H -2.4686 1.3750 -1.0114 H 1 UNK 0.2028
21 H1 -0.6142 0.9006 -0.9756 H 1 UNK 0.0414
22 H2 -0.4530 2.3583 0.9095 H 1 UNK 0.0326
23 H3 -0.5843 0.9646 1.9924 H 1 UNK 0.0326
24 H4 -2.8104 0.5031 1.1661 H 1 UNK 0.0814
25 H5 -2.7174 2.1418 1.7804 H 1 UNK 0.0814
26 H6 1.3210 0.0388 -2.1500 H 1 UNK 0.0621
27 H7 1.4067 0.7479 1.9809 H 1 UNK 0.0621
28 H8 -1.8135 -0.7296 -1.9201 H 1 UNK 0.0636
29 H9 -2.6851 3.9944 0.2509 H 1 UNK 0.0777
30 H10 -2.6254 3.6862 -1.4680 H 1 UNK 0.0777
31 H11 -1.2425 3.3175 -0.4657 H 1 UNK 0.0777
32 H12 -4.6939 2.6284 0.3955 H 1 UNK 0.0777
33 H13 -4.6601 0.9934 -0.2197 H 1 UNK 0.0777
34 H14 -4.5985 2.3445 -1.3259 H 1 UNK 0.0777
35 H15 3.7559 -0.0389 -2.1928 H 1 UNK 0.0629
36 H16 3.8418 0.6718 1.9492 H 1 UNK 0.0629
37 H17 -2.7536 -2.9902 -1.8467 H 1 UNK 0.0619
38 H18 -0.9691 -3.5223 1.8818 H 1 UNK 0.0829
39 H19 -2.3149 -4.4008 0.0963 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 17 1
2 2 6 1
3 2 12 1
4 2 13 1
5 3 8 ar
6 3 18 ar
7 4 5 1
8 4 7 1
9 4 8 1
10 5 6 1
11 7 9 ar
12 7 10 ar
13 8 11 ar
14 9 14 ar
15 10 15 ar
16 11 16 ar
17 14 17 ar
18 15 17 ar
19 16 19 ar
20 18 19 ar
21 2 20 1
22 4 21 1
23 5 22 1
24 5 23 1
25 6 24 1
26 6 25 1
27 9 26 1
28 10 27 1
29 11 28 1
30 12 29 1
31 12 30 1
32 12 31 1
33 13 32 1
34 13 33 1
35 13 34 1
36 14 35 1
37 15 36 1
38 16 37 1
39 18 38 1
40 19 39 1
@<TRIPOS>MOLECULE
FDBD00698
68 71 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 9.4863 1.4097 0.3868 Cl 1 UNK -0.0835
2 O 3.8280 -1.9095 0.7297 O.3 1 UNK -0.3836
3 O1 -4.4042 -0.4860 -2.0520 O.2 1 UNK -0.2743
4 N 0.9732 -0.2168 -0.6960 N.4 1 UNK 0.2354
5 N1 -2.8834 1.1154 -2.6417 N.am 1 UNK -0.3066
6 C 3.7970 -0.5999 0.1428 C.3 1 UNK 0.1005
7 C1 3.3233 -0.7055 -1.3253 C.3 1 UNK 0.0207
8 C2 2.7724 0.2462 0.9311 C.3 1 UNK 0.0207
9 C3 1.8498 -1.1110 -1.4588 C.3 1 UNK -0.0289
10 C4 1.3258 -0.2194 0.7280 C.3 1 UNK -0.0289
11 C5 -0.4283 -0.5939 -0.8780 C.3 1 UNK -0.0303
12 C6 -1.3407 0.4149 -0.1620 C.3 1 UNK 0.0095
13 C7 -2.8894 0.1390 -0.2345 C.3 1 UNK 0.1016
14 C8 5.2383 -0.0916 0.2059 C.ar 1 UNK -0.0157
15 C9 -3.0626 -1.3098 0.3582 C.ar 1 UNK -0.0279
16 C10 -3.7366 1.1434 0.6055 C.ar 1 UNK -0.0279
17 C11 -3.4414 0.2222 -1.7208 C.2 1 UNK 0.2302
18 C12 6.2476 -0.7761 -0.4695 C.ar 1 UNK -0.0545
19 C13 5.5401 1.0560 0.9375 C.ar 1 UNK -0.0545
20 C14 -3.3002 -1.4047 1.6890 C.ar 1 UNK -0.0573
21 C15 -5.0814 0.9354 0.6669 C.ar 1 UNK -0.0573
22 C16 -2.9596 -2.3450 -0.5102 C.ar 1 UNK -0.0573
23 C17 -3.0758 2.1626 1.2219 C.ar 1 UNK -0.0573
24 C18 7.5617 -0.3120 -0.4132 C.ar 1 UNK -0.0430
25 C19 6.8543 1.5202 0.9936 C.ar 1 UNK -0.0430
26 C20 7.8651 0.8361 0.3184 C.ar 1 UNK 0.0410
27 C21 -3.4531 -2.6878 2.2142 C.ar 1 UNK -0.0615
28 C22 -5.8392 1.8340 1.4178 C.ar 1 UNK -0.0615
29 C23 -3.1127 -3.6282 0.0148 C.ar 1 UNK -0.0615
30 C24 -3.8335 3.0611 1.9730 C.ar 1 UNK -0.0615
31 C25 -2.3049 2.4232 -2.3595 C.3 1 UNK 0.0029
32 C26 -2.9411 0.7806 -4.0614 C.3 1 UNK 0.0029
33 C27 -3.3594 -3.7996 1.3770 C.ar 1 UNK -0.0617
34 C28 -5.2152 2.8968 2.0708 C.ar 1 UNK -0.0617
35 H 2.9356 -2.2895 0.7196 H 1 UNK 0.2106
36 H1 1.1039 0.7304 -1.0512 H 1 UNK 0.2033
37 H2 3.9237 -1.4373 -1.8242 H 1 UNK 0.0348
38 H3 3.4260 0.2657 -1.7625 H 1 UNK 0.0348
39 H4 2.8512 1.2636 0.6092 H 1 UNK 0.0348
40 H5 3.0002 0.1365 1.9708 H 1 UNK 0.0348
41 H6 1.5712 -1.0729 -2.4912 H 1 UNK 0.0815
42 H7 1.7384 -2.1014 -1.0695 H 1 UNK 0.0815
43 H8 1.2191 -1.2116 1.1141 H 1 UNK 0.0815
44 H9 0.6732 0.4532 1.2443 H 1 UNK 0.0815
45 H10 -0.5888 -1.5695 -0.4690 H 1 UNK 0.0815
46 H11 -0.6588 -0.5964 -1.9229 H 1 UNK 0.0815
47 H12 -1.1618 1.3776 -0.5933 H 1 UNK 0.0333
48 H13 -1.0883 0.3375 0.8749 H 1 UNK 0.0333
49 H14 6.0227 -1.6255 -1.0107 H 1 UNK 0.0622
50 H15 4.7920 1.5616 1.4371 H 1 UNK 0.0622
51 H16 -3.3651 -0.5659 2.2866 H 1 UNK 0.0621
52 H17 -5.5232 0.1424 0.1760 H 1 UNK 0.0621
53 H18 -2.7763 -2.1910 -1.5140 H 1 UNK 0.0621
54 H19 -2.0526 2.2662 1.1364 H 1 UNK 0.0621
55 H20 8.3095 -0.8181 -0.9129 H 1 UNK 0.0632
56 H21 7.0788 2.3698 1.5347 H 1 UNK 0.0632
57 H22 -3.6355 -2.8146 3.2220 H 1 UNK 0.0618
58 H23 -6.8615 1.7125 1.4902 H 1 UNK 0.0618
59 H24 -3.0435 -4.4508 -0.6046 H 1 UNK 0.0618
60 H25 -3.3719 3.8474 2.4563 H 1 UNK 0.0618
61 H26 -2.2995 2.5903 -1.3026 H 1 UNK 0.0428
62 H27 -2.8885 3.1820 -2.8376 H 1 UNK 0.0428
63 H28 -1.3021 2.4573 -2.7311 H 1 UNK 0.0428
64 H29 -3.3762 -0.1895 -4.1817 H 1 UNK 0.0428
65 H30 -1.9515 0.7806 -4.4684 H 1 UNK 0.0428
66 H31 -3.5379 1.5053 -4.5748 H 1 UNK 0.0428
67 H32 -3.4726 -4.7490 1.7654 H 1 UNK 0.0618
68 H33 -5.7758 3.5617 2.6264 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 26 1
2 2 6 1
3 3 17 2
4 4 9 1
5 4 10 1
6 4 11 1
7 5 17 am
8 5 31 1
9 5 32 1
10 6 7 1
11 6 8 1
12 6 14 1
13 7 9 1
14 8 10 1
15 11 12 1
16 12 13 1
17 13 15 1
18 13 16 1
19 13 17 1
20 14 18 ar
21 14 19 ar
22 15 20 ar
23 15 22 ar
24 16 21 ar
25 16 23 ar
26 18 24 ar
27 19 25 ar
28 20 27 ar
29 21 28 ar
30 22 29 ar
31 23 30 ar
32 24 26 ar
33 25 26 ar
34 27 33 ar
35 28 34 ar
36 29 33 ar
37 30 34 ar
38 2 35 1
39 4 36 1
40 7 37 1
41 7 38 1
42 8 39 1
43 8 40 1
44 9 41 1
45 9 42 1
46 10 43 1
47 10 44 1
48 11 45 1
49 11 46 1
50 12 47 1
51 12 48 1
52 18 49 1
53 19 50 1
54 20 51 1
55 21 52 1
56 22 53 1
57 23 54 1
58 24 55 1
59 25 56 1
60 27 57 1
61 28 58 1
62 29 59 1
63 30 60 1
64 31 61 1
65 31 62 1
66 31 63 1
67 32 64 1
68 32 65 1
69 32 66 1
70 33 67 1
71 34 68 1
@<TRIPOS>MOLECULE
FDBD00699
39 40 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 Cl 0.8658 3.4317 0.0490 Cl 1 UNK -0.0835
2 F 6.4798 -5.5099 -0.1250 F 1 UNK -0.2055
3 O 2.2649 -2.1733 -0.3951 O.2 1 UNK -0.2872
4 O1 6.7011 3.6813 -1.6054 O.2 1 UNK -0.2760
5 N 6.0343 -0.8721 0.9579 N.pl3 1 UNK -0.3428
6 N1 5.0594 2.7611 -0.3669 N.am 1 UNK -0.3293
7 C 6.4378 0.4593 1.3720 C.3 1 UNK 0.0096
8 C1 7.4326 1.0267 0.3434 C.3 1 UNK -0.0292
9 C2 4.8453 -1.1202 0.4829 C.2 1 UNK 0.0454
10 C3 7.3716 2.5654 0.3620 C.3 1 UNK 0.0252
11 C4 4.5701 -2.3775 0.1052 C.2 1 UNK 0.0457
12 C5 3.8376 0.0036 0.3725 C.ar 1 UNK -0.0034
13 C6 5.6398 -3.3900 0.2024 C.2 1 UNK -0.0138
14 C7 3.2692 -2.8650 -0.4042 C.2 1 UNK 0.1880
15 C8 3.1899 0.2619 -0.8391 C.ar 1 UNK -0.0514
16 C9 3.5606 0.8025 1.4856 C.ar 1 UNK -0.0514
17 C10 6.3474 3.0500 -0.6234 C.2 1 UNK 0.2105
18 C11 5.4785 -4.6420 -0.2371 C.2 1 UNK 0.1243
19 C12 3.1677 -4.2387 -0.9236 C.2 1 UNK -0.0116
20 C13 2.2732 1.3112 -0.9393 C.ar 1 UNK -0.0428
21 C14 2.6453 1.8534 1.3894 C.ar 1 UNK -0.0428
22 C15 4.2081 -5.0733 -0.8446 C.2 1 UNK -0.0228
23 C16 2.0044 2.1099 0.1748 C.ar 1 UNK 0.0410
24 H 6.6790 -1.6118 1.0382 H 1 UNK 0.1461
25 H1 4.3551 3.0596 -0.9867 H 1 UNK 0.1449
26 H2 4.8207 2.2511 0.4407 H 1 UNK 0.1449
27 H3 6.9056 0.4093 2.3330 H 1 UNK 0.0461
28 H4 5.5787 1.0944 1.4310 H 1 UNK 0.0461
29 H5 7.1768 0.6717 -0.6331 H 1 UNK 0.0285
30 H6 8.4229 0.7068 0.5921 H 1 UNK 0.0285
31 H7 8.3305 2.9614 0.1002 H 1 UNK 0.0359
32 H8 7.0990 2.8946 1.3429 H 1 UNK 0.0359
33 H9 6.5429 -3.1222 0.6240 H 1 UNK 0.0654
34 H10 3.3900 -0.3255 -1.6637 H 1 UNK 0.0624
35 H11 4.0346 0.6150 2.3829 H 1 UNK 0.0624
36 H12 2.2856 -4.5598 -1.3523 H 1 UNK 0.0657
37 H13 1.7953 1.4961 -1.8351 H 1 UNK 0.0632
38 H14 2.4428 2.4395 2.2144 H 1 UNK 0.0632
39 H15 4.1203 -6.0329 -1.2142 H 1 UNK 0.0647
@<TRIPOS>BOND
1 23 1 1
2 18 2 1
3 14 3 2
4 17 4 2
5 5 7 1
6 9 5 1
7 17 6 am
8 7 8 1
9 8 10 1
10 9 11 2
11 12 9 1
12 10 17 1
13 11 13 1
14 11 14 1
15 15 12 ar
16 12 16 ar
17 13 18 2
18 14 19 1
19 20 15 ar
20 16 21 ar
21 18 22 1
22 19 22 2
23 20 23 ar
24 21 23 ar
25 5 24 1
26 6 25 1
27 6 26 1
28 7 27 1
29 7 28 1
30 8 29 1
31 8 30 1
32 10 31 1
33 10 32 1
34 13 33 1
35 15 34 1
36 16 35 1
37 19 36 1
38 20 37 1
39 21 38 1
40 22 39 1
@<TRIPOS>MOLECULE
FDBD00700
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.1875 -0.3190 1.8893 Cl 1 UNK -0.1139
2 F -3.2955 3.0021 -0.4421 F 1 UNK -0.2407
3 O 0.0368 -2.1733 -1.4581 O.3 1 UNK -0.3900
4 O1 5.2837 0.0329 -0.7780 O.2 1 UNK -0.2946
5 O2 6.1614 -2.1486 0.5218 O.3 1 UNK -0.3875
6 O3 -6.0971 -0.5609 1.4377 O.2 1 UNK -0.2879
7 C 2.0693 -0.1606 -0.2192 C.3 1 UNK -0.0167
8 C1 1.1145 1.0056 0.1109 C.3 1 UNK -0.0300
9 C2 -0.2885 0.8293 -0.4930 C.3 1 UNK -0.0121
10 C3 -0.9651 -0.4952 0.0459 C.3 1 UNK 0.0866
11 C4 3.3237 0.3429 0.5397 C.3 1 UNK 0.0281
12 C5 1.9389 2.2443 -0.2335 C.3 1 UNK -0.0461
13 C6 1.4638 -1.4598 0.3467 C.3 1 UNK -0.0188
14 C7 3.3734 1.8629 0.2155 C.3 1 UNK -0.0335
15 C8 0.0049 -1.7228 -0.1072 C.3 1 UNK 0.0761
16 C9 -2.4267 -0.6712 -0.5755 C.3 1 UNK 0.0321
17 C10 -1.1670 2.0703 -0.2557 C.3 1 UNK -0.0130
18 C11 2.3675 -0.3216 -1.7330 C.3 1 UNK -0.0586
19 C12 -2.5790 1.8973 -0.8049 C.3 1 UNK 0.1236
20 C13 -3.2198 0.6214 -0.3118 C.2 1 UNK -0.0212
21 C14 4.5873 -0.3646 0.1549 C.2 1 UNK 0.1623
22 C15 3.8329 2.6781 1.4204 C.3 1 UNK -0.0617
23 C16 -2.4404 -0.9018 -2.1085 C.3 1 UNK -0.0505
24 C17 -3.1286 -1.8893 0.0124 C.2 1 UNK -0.0687
25 C18 -4.3950 0.6438 0.3373 C.2 1 UNK -0.0121
26 C19 4.9491 -1.5844 0.9753 C.3 1 UNK 0.1025
27 C20 -4.2992 -1.8650 0.6570 C.2 1 UNK -0.0180
28 C21 -5.0178 -0.5927 0.8559 C.2 1 UNK 0.1788
29 H -0.8679 -2.3444 -1.7633 H 1 UNK 0.2099
30 H1 6.3763 -2.9275 1.0585 H 1 UNK 0.2100
31 H2 0.8117 1.0787 1.1346 H 1 UNK 0.0310
32 H3 -0.1856 0.7292 -1.5533 H 1 UNK 0.0323
33 H4 3.2512 0.1446 1.5887 H 1 UNK 0.0386
34 H5 1.5853 3.1000 0.3029 H 1 UNK 0.0271
35 H6 1.8830 2.5065 -1.2694 H 1 UNK 0.0271
36 H7 1.4788 -1.4011 1.4150 H 1 UNK 0.0296
37 H8 2.0563 -2.2678 -0.0287 H 1 UNK 0.0296
38 H9 4.0854 2.0770 -0.5540 H 1 UNK 0.0305
39 H10 -0.4010 -2.4660 0.5469 H 1 UNK 0.0611
40 H11 -0.7118 2.9106 -0.7370 H 1 UNK 0.0299
41 H12 -1.2441 2.2178 0.8013 H 1 UNK 0.0299
42 H13 2.7870 0.5867 -2.1125 H 1 UNK 0.0235
43 H14 1.4589 -0.5399 -2.2543 H 1 UNK 0.0235
44 H15 3.0623 -1.1226 -1.8764 H 1 UNK 0.0235
45 H16 -2.5534 1.8104 -1.8711 H 1 UNK 0.0699
46 H17 3.1630 2.5141 2.2385 H 1 UNK 0.0233
47 H18 3.8382 3.7176 1.1667 H 1 UNK 0.0233
48 H19 4.8197 2.3744 1.7011 H 1 UNK 0.0233
49 H20 -1.9601 -0.0799 -2.5971 H 1 UNK 0.0242
50 H21 -3.4520 -0.9773 -2.4488 H 1 UNK 0.0242
51 H22 -1.9185 -1.8073 -2.3376 H 1 UNK 0.0242
52 H23 -2.6639 -2.8044 -0.0956 H 1 UNK 0.0582
53 H24 -4.8753 1.5464 0.4776 H 1 UNK 0.0656
54 H25 5.0565 -1.2988 2.0009 H 1 UNK 0.0636
55 H26 4.1711 -2.3117 0.8722 H 1 UNK 0.0636
56 H27 -4.7032 -2.7432 1.0182 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 10 1
2 2 19 1
3 3 15 1
4 4 21 2
5 5 26 1
6 6 28 2
7 7 8 1
8 7 11 1
9 7 13 1
10 7 18 1
11 8 9 1
12 8 12 1
13 9 10 1
14 9 17 1
15 10 15 1
16 10 16 1
17 11 14 1
18 11 21 1
19 12 14 1
20 13 15 1
21 14 22 1
22 16 20 1
23 16 23 1
24 16 24 1
25 17 19 1
26 19 20 1
27 20 25 2
28 21 26 1
29 24 27 2
30 25 28 1
31 27 28 1
32 3 29 1
33 5 30 1
34 8 31 1
35 9 32 1
36 11 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 14 38 1
42 15 39 1
43 17 40 1
44 17 41 1
45 18 42 1
46 18 43 1
47 18 44 1
48 19 45 1
49 22 46 1
50 22 47 1
51 22 48 1
52 23 49 1
53 23 50 1
54 23 51 1
55 24 52 1
56 25 53 1
57 26 54 1
58 26 55 1
59 27 56 1
@<TRIPOS>MOLECULE
FDBD00701
42 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.9088 -2.0427 -0.1408 S.O2 1 UNK 0.0756
2 O 0.6255 -0.5986 -1.2080 O.2 1 UNK -0.2499
3 O1 -1.6566 -2.3221 -1.5414 O.2 1 UNK -0.1499
4 O2 -2.5998 -3.0103 0.6891 O.2 1 UNK -0.1499
5 N 2.8588 -0.1246 0.3545 N.3 1 UNK -0.2258
6 N1 1.7155 -0.7441 0.8273 N.am 1 UNK -0.2309
7 N2 -0.4443 -1.5898 0.6156 N.am 1 UNK -0.1683
8 C 5.1509 1.9693 -0.2686 C.3 1 UNK -0.0518
9 C1 5.4446 0.6171 -0.9146 C.3 1 UNK -0.0518
10 C2 3.7074 2.1778 0.1806 C.3 1 UNK -0.0386
11 C3 5.3676 -0.5295 0.0889 C.3 1 UNK -0.0386
12 C4 3.1354 1.0989 1.1042 C.3 1 UNK 0.0168
13 C5 3.9596 -1.0882 0.3171 C.3 1 UNK 0.0168
14 C6 0.6549 -0.9357 -0.0279 C.2 1 UNK 0.3327
15 C7 -2.8069 -0.5218 -0.0763 C.ar 1 UNK 0.1086
16 C8 -2.6936 0.3751 -1.1246 C.ar 1 UNK -0.0348
17 C9 -3.6069 -0.2552 1.0215 C.ar 1 UNK -0.0348
18 C10 -4.2137 1.8603 0.0249 C.ar 1 UNK -0.0503
19 C11 -3.4024 1.5755 -1.0734 C.ar 1 UNK -0.0570
20 C12 -4.3158 0.9449 1.0724 C.ar 1 UNK -0.0570
21 C13 -4.9714 3.1436 0.0795 C.3 1 UNK -0.0397
22 H 1.6616 -1.0439 1.7635 H 1 UNK 0.1708
23 H1 -0.3487 -1.7959 1.5735 H 1 UNK 0.1782
24 H2 5.3899 2.7336 -0.9783 H 1 UNK 0.0266
25 H3 5.7458 2.0081 0.6200 H 1 UNK 0.0266
26 H4 6.4285 0.6422 -1.3345 H 1 UNK 0.0266
27 H5 4.7043 0.4450 -1.6677 H 1 UNK 0.0266
28 H6 3.0938 2.2197 -0.6949 H 1 UNK 0.0278
29 H7 3.7088 3.0810 0.7542 H 1 UNK 0.0278
30 H8 5.7421 -0.1768 1.0271 H 1 UNK 0.0278
31 H9 5.9469 -1.3297 -0.3222 H 1 UNK 0.0278
32 H10 3.8440 0.8854 1.8770 H 1 UNK 0.0443
33 H11 2.2214 1.4574 1.5296 H 1 UNK 0.0443
34 H12 3.7554 -1.7805 -0.4728 H 1 UNK 0.0443
35 H13 3.9868 -1.5161 1.2974 H 1 UNK 0.0443
36 H14 -2.0918 0.1583 -1.9345 H 1 UNK 0.0637
37 H15 -3.6780 -0.9365 1.7933 H 1 UNK 0.0637
38 H16 -3.3265 2.2529 -1.8482 H 1 UNK 0.0621
39 H17 -4.9159 1.1556 1.8851 H 1 UNK 0.0621
40 H18 -4.7714 3.7137 -0.8036 H 1 UNK 0.0278
41 H19 -4.6670 3.7011 0.9406 H 1 UNK 0.0278
42 H20 -6.0194 2.9367 0.1407 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 7 1
4 1 15 1
5 2 14 2
6 5 6 1
7 5 12 1
8 5 13 1
9 6 14 am
10 7 14 am
11 8 9 1
12 8 10 1
13 9 11 1
14 10 12 1
15 11 13 1
16 15 16 ar
17 15 17 ar
18 16 19 ar
19 17 20 ar
20 18 19 ar
21 18 20 ar
22 18 21 1
23 6 22 1
24 7 23 1
25 8 24 1
26 8 25 1
27 9 26 1
28 9 27 1
29 10 28 1
30 10 29 1
31 11 30 1
32 11 31 1
33 12 32 1
34 12 33 1
35 13 34 1
36 13 35 1
37 16 36 1
38 17 37 1
39 19 38 1
40 20 39 1
41 21 40 1
42 21 41 1
43 21 42 1
@<TRIPOS>MOLECULE
FDBD00702
46 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.4014 -2.9595 0.7177 O.3 1 UNK -0.5033
2 O1 -5.1597 -3.5155 -0.3702 O.3 1 UNK -0.5068
3 O2 5.5923 -2.3168 -0.8679 O.3 1 UNK -0.5033
4 N 0.0725 3.0340 0.3742 N.4 1 UNK 0.2292
5 C -1.0186 3.2482 -0.5768 C.3 1 UNK -0.0252
6 C1 -1.8221 1.9521 -0.7921 C.3 1 UNK -0.0060
7 C2 -2.4482 1.3587 0.4791 C.3 1 UNK -0.0226
8 C3 0.9519 1.9697 -0.0828 C.3 1 UNK -0.0294
9 C4 -1.9314 4.3633 -0.0654 C.3 1 UNK -0.0216
10 C5 2.0939 1.7395 0.9076 C.3 1 UNK 0.0128
11 C6 -3.1728 0.0560 0.2517 C.ar 1 UNK -0.0469
12 C7 3.0263 0.6530 0.4345 C.ar 1 UNK -0.0387
13 C8 -4.5214 0.0741 -0.0700 C.ar 1 UNK -0.0551
14 C9 -2.4783 -1.1384 0.3691 C.ar 1 UNK -0.0551
15 C10 2.7801 -0.6620 0.7986 C.ar 1 UNK -0.0132
16 C11 4.1153 0.9873 -0.3564 C.ar 1 UNK -0.0547
17 C12 -5.1915 -1.1312 -0.2794 C.ar 1 UNK -0.0199
18 C13 -3.1485 -2.3436 0.1595 C.ar 1 UNK -0.0199
19 C14 3.6431 -1.6668 0.3615 C.ar 1 UNK 0.1585
20 C15 -4.5051 -2.3401 -0.1647 C.ar 1 UNK 0.1169
21 C16 4.9784 -0.0174 -0.7934 C.ar 1 UNK -0.0163
22 C17 4.7423 -1.3446 -0.4344 C.ar 1 UNK 0.1582
23 H 2.6607 -3.1674 1.2526 H 1 UNK 0.2923
24 H1 -6.0710 -3.5124 -0.5880 H 1 UNK 0.2921
25 H2 5.4412 -3.2108 -0.6315 H 1 UNK 0.2923
26 H3 -0.3190 2.7786 1.2808 H 1 UNK 0.2016
27 H4 0.6133 3.8953 0.4519 H 1 UNK 0.2016
28 H5 -0.6024 3.5369 -1.5193 H 1 UNK 0.0848
29 H6 -1.1646 1.2195 -1.2116 H 1 UNK 0.0323
30 H7 -2.6374 2.2087 -1.4358 H 1 UNK 0.0323
31 H8 -3.1455 2.0678 0.8739 H 1 UNK 0.0315
32 H9 -1.6444 1.1535 1.1549 H 1 UNK 0.0315
33 H10 1.3622 2.2389 -1.0336 H 1 UNK 0.0817
34 H11 0.3824 1.0673 -0.1623 H 1 UNK 0.0817
35 H12 -2.3494 4.0778 0.8773 H 1 UNK 0.0284
36 H13 -2.7198 4.5299 -0.7694 H 1 UNK 0.0284
37 H14 -1.3637 5.2624 0.0538 H 1 UNK 0.0284
38 H15 1.6817 1.4562 1.8535 H 1 UNK 0.0365
39 H16 2.6529 2.6479 0.9919 H 1 UNK 0.0365
40 H17 -5.0248 0.9711 -0.1537 H 1 UNK 0.0621
41 H18 -1.4747 -1.1357 0.6094 H 1 UNK 0.0621
42 H19 1.9656 -0.8953 1.3878 H 1 UNK 0.0658
43 H20 4.2855 1.9706 -0.6193 H 1 UNK 0.0621
44 H21 -6.1952 -1.1286 -0.5192 H 1 UNK 0.0654
45 H22 -2.6406 -3.2379 0.2443 H 1 UNK 0.0654
46 H23 5.7917 0.2210 -1.3823 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 19 1
2 2 20 1
3 3 22 1
4 4 5 1
5 4 8 1
6 5 6 1
7 5 9 1
8 6 7 1
9 7 11 1
10 8 10 1
11 10 12 1
12 11 13 ar
13 11 14 ar
14 12 15 ar
15 12 16 ar
16 13 17 ar
17 14 18 ar
18 15 19 ar
19 16 21 ar
20 17 20 ar
21 18 20 ar
22 19 22 ar
23 21 22 ar
24 1 23 1
25 2 24 1
26 3 25 1
27 4 26 1
28 4 27 1
29 5 28 1
30 6 29 1
31 6 30 1
32 7 31 1
33 7 32 1
34 8 33 1
35 8 34 1
36 9 35 1
37 9 36 1
38 9 37 1
39 10 38 1
40 10 39 1
41 13 40 1
42 14 41 1
43 15 42 1
44 16 43 1
45 17 44 1
46 18 45 1
47 21 46 1
@<TRIPOS>MOLECULE
FDBD00703
31 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -0.1439 4.4764 -1.0800 Cl 1 UNK -0.0835
2 O 2.0677 -3.1800 -1.3667 O.3 1 UNK -0.3636
3 O1 2.9712 -2.6678 1.0456 O.2 1 UNK -0.2705
4 N 2.4790 -0.4398 0.9569 N.am 1 UNK -0.2812
5 N1 0.2518 -1.7970 -0.5518 N.2 1 UNK -0.2428
6 C 0.5409 0.6254 -0.1840 C.ar 1 UNK 0.0232
7 C1 -0.2462 -0.6403 -0.2772 C.2 1 UNK 0.0780
8 C2 1.7747 0.6859 0.4829 C.ar 1 UNK 0.0428
9 C3 -1.7114 -0.5938 -0.0029 C.ar 1 UNK 0.0007
10 C4 1.6704 -1.9165 -0.8383 C.3 1 UNK 0.2246
11 C5 -0.0366 1.8043 -0.6836 C.ar 1 UNK -0.0324
12 C6 2.3563 1.9383 0.7308 C.ar 1 UNK -0.0385
13 C7 2.4037 -1.7318 0.4791 C.2 1 UNK 0.2686
14 C8 0.5789 3.0375 -0.4725 C.ar 1 UNK 0.0417
15 C9 1.7655 3.1065 0.2493 C.ar 1 UNK -0.0416
16 C10 -2.2128 0.3472 0.8874 C.ar 1 UNK -0.0526
17 C11 -2.5575 -1.4916 -0.6414 C.ar 1 UNK -0.0526
18 C12 -3.5832 0.3910 1.1439 C.ar 1 UNK -0.0611
19 C13 -3.9280 -1.4476 -0.3849 C.ar 1 UNK -0.0611
20 C14 -4.4407 -0.5063 0.5077 C.ar 1 UNK -0.0617
21 H 1.6172 -3.3330 -2.2120 H 1 UNK 0.2125
22 H1 3.0920 -0.2870 1.7120 H 1 UNK 0.1550
23 H2 1.9018 -1.1842 -1.5833 H 1 UNK 0.0952
24 H3 -0.9227 1.7574 -1.2106 H 1 UNK 0.0639
25 H4 3.2310 1.9959 1.2755 H 1 UNK 0.0637
26 H5 2.2086 4.0212 0.4285 H 1 UNK 0.0633
27 H6 -1.5754 1.0098 1.3562 H 1 UNK 0.0624
28 H7 -2.1747 -2.1866 -1.3012 H 1 UNK 0.0624
29 H8 -3.9626 1.0873 1.8044 H 1 UNK 0.0618
30 H9 -4.5626 -2.1115 -0.8556 H 1 UNK 0.0618
31 H10 -5.4546 -0.4738 0.6974 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 14 1
2 2 10 1
3 3 13 2
4 4 8 1
5 4 13 am
6 5 7 2
7 5 10 1
8 6 7 1
9 6 8 ar
10 6 11 ar
11 7 9 1
12 8 12 ar
13 9 16 ar
14 9 17 ar
15 10 13 1
16 11 14 ar
17 12 15 ar
18 14 15 ar
19 16 18 ar
20 17 19 ar
21 18 20 ar
22 19 20 ar
23 2 21 1
24 4 22 1
25 10 23 1
26 11 24 1
27 12 25 1
28 15 26 1
29 16 27 1
30 17 28 1
31 18 29 1
32 19 30 1
33 20 31 1
@<TRIPOS>MOLECULE
FDBD00704
58 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.2815 -2.1288 1.9543 O.2 1 UNK -0.2917
2 O1 6.3453 1.8191 -1.0693 O.3 1 UNK -0.4914
3 O2 7.0636 -0.1212 0.7814 O.3 1 UNK -0.4914
4 N -3.9852 -0.7888 -0.9485 N.4 1 UNK 0.2385
5 C -1.0653 -0.9860 -0.7739 C.3 1 UNK -0.0308
6 C1 0.1794 -1.6134 -0.1526 C.3 1 UNK -0.0397
7 C2 1.0453 -0.5699 0.5272 C.3 1 UNK 0.0264
8 C3 -1.9203 -2.0426 -1.4816 C.3 1 UNK -0.0095
9 C4 -1.9058 -0.2646 0.2852 C.3 1 UNK -0.0095
10 C5 -3.2186 -1.4382 -2.0203 C.3 1 UNK -0.0313
11 C6 -3.2049 0.2806 -0.3116 C.3 1 UNK -0.0313
12 C7 1.6075 0.4743 -0.4648 C.3 1 UNK -0.0170
13 C8 2.2700 -1.2024 1.1640 C.2 1 UNK 0.1669
14 C9 3.0843 0.4442 -0.2292 C.ar 1 UNK -0.0325
15 C10 3.4659 -0.5208 0.6944 C.ar 1 UNK 0.0246
16 C11 -5.2467 -0.2616 -1.4685 C.3 1 UNK -0.0059
17 C12 4.0475 1.2382 -0.8305 C.ar 1 UNK -0.0124
18 C13 4.7824 -0.7390 1.0561 C.ar 1 UNK -0.0056
19 C14 -6.0955 0.3384 -0.3793 C.ar 1 UNK -0.0029
20 C15 5.3885 1.0429 -0.4833 C.ar 1 UNK 0.1618
21 C16 5.7529 0.0609 0.4531 C.ar 1 UNK 0.1622
22 C17 -7.0048 -0.4623 0.2979 C.ar 1 UNK -0.0535
23 C18 -5.9570 1.6838 -0.0677 C.ar 1 UNK -0.0535
24 C19 -7.7912 0.0937 1.3069 C.ar 1 UNK -0.0613
25 C20 -6.7433 2.2397 0.9415 C.ar 1 UNK -0.0613
26 C21 -7.6603 1.4447 1.6288 C.ar 1 UNK -0.0617
27 C22 6.6825 3.0370 -0.4101 C.3 1 UNK 0.0790
28 C23 7.8022 -1.0578 0.0004 C.3 1 UNK 0.0790
29 H -4.1926 -1.4921 -0.2395 H 1 UNK 0.2037
30 H1 -0.7348 -0.2701 -1.4972 H 1 UNK 0.0305
31 H2 0.7494 -2.0911 -0.9219 H 1 UNK 0.0275
32 H3 -0.1336 -2.3230 0.5845 H 1 UNK 0.0275
33 H4 0.4017 -0.1091 1.2471 H 1 UNK 0.0384
34 H5 -2.1599 -2.8198 -0.7863 H 1 UNK 0.0319
35 H6 -1.3613 -2.4317 -2.3068 H 1 UNK 0.0319
36 H7 -1.3380 0.5491 0.6857 H 1 UNK 0.0319
37 H8 -2.1558 -0.9665 1.0531 H 1 UNK 0.0319
38 H9 -2.9814 -0.7120 -2.7694 H 1 UNK 0.0814
39 H10 -3.8135 -2.2254 -2.4342 H 1 UNK 0.0814
40 H11 -3.7892 0.7222 0.4684 H 1 UNK 0.0814
41 H12 -2.9573 1.0091 -1.0552 H 1 UNK 0.0814
42 H13 1.2099 1.4461 -0.2590 H 1 UNK 0.0320
43 H14 1.3494 0.2564 -1.4801 H 1 UNK 0.0320
44 H15 -5.7902 -1.0587 -1.9313 H 1 UNK 0.0867
45 H16 -5.0182 0.5098 -2.1740 H 1 UNK 0.0867
46 H17 3.7813 1.9585 -1.5200 H 1 UNK 0.0658
47 H18 5.0367 -1.4645 1.7445 H 1 UNK 0.0662
48 H19 -7.0983 -1.4614 0.0567 H 1 UNK 0.0622
49 H20 -5.2774 2.2685 -0.5788 H 1 UNK 0.0622
50 H21 -8.4699 -0.4944 1.8153 H 1 UNK 0.0618
51 H22 -6.6465 3.2392 1.1796 H 1 UNK 0.0618
52 H23 -8.2420 1.8559 2.3755 H 1 UNK 0.0618
53 H24 7.4392 3.5472 -0.9686 H 1 UNK 0.0660
54 H25 7.0484 2.8215 0.5720 H 1 UNK 0.0660
55 H26 5.8130 3.6566 -0.3388 H 1 UNK 0.0660
56 H27 8.8091 -1.1058 0.3591 H 1 UNK 0.0660
57 H28 7.8027 -0.7467 -1.0234 H 1 UNK 0.0660
58 H29 7.3491 -2.0239 0.0793 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 13 2
2 2 20 1
3 2 27 1
4 3 21 1
5 3 28 1
6 4 10 1
7 4 11 1
8 4 16 1
9 5 6 1
10 5 8 1
11 5 9 1
12 6 7 1
13 7 12 1
14 7 13 1
15 8 10 1
16 9 11 1
17 12 14 1
18 13 15 1
19 14 15 ar
20 14 17 ar
21 15 18 ar
22 16 19 1
23 17 20 ar
24 18 21 ar
25 19 22 ar
26 19 23 ar
27 20 21 ar
28 22 24 ar
29 23 25 ar
30 24 26 ar
31 25 26 ar
32 4 29 1
33 5 30 1
34 6 31 1
35 6 32 1
36 7 33 1
37 8 34 1
38 8 35 1
39 9 36 1
40 9 37 1
41 10 38 1
42 10 39 1
43 11 40 1
44 11 41 1
45 12 42 1
46 12 43 1
47 16 44 1
48 16 45 1
49 17 46 1
50 18 47 1
51 22 48 1
52 23 49 1
53 24 50 1
54 25 51 1
55 26 52 1
56 27 53 1
57 27 54 1
58 27 55 1
59 28 56 1
60 28 57 1
61 28 58 1
@<TRIPOS>MOLECULE
FDBD00705
54 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.1107 -0.4744 1.1470 O.3 1 UNK -0.4813
2 O1 1.0659 -2.3162 0.5726 O.3 1 UNK -0.3820
3 O2 -3.1636 -1.6614 -1.2907 O.3 1 UNK -0.3881
4 O3 -4.7303 1.8279 0.3521 O.3 1 UNK -0.5033
5 N 2.0089 0.2715 0.8437 N.4 1 UNK 0.2399
6 C -0.7345 -0.6759 0.7413 C.3 1 UNK 0.0775
7 C1 0.3700 -1.2764 -0.1402 C.3 1 UNK 0.1219
8 C2 1.3736 -0.1139 -0.4450 C.3 1 UNK 0.0136
9 C3 -2.0482 -1.4671 0.9125 C.3 1 UNK 0.1387
10 C4 -0.1224 -0.2116 2.0872 C.3 1 UNK 0.0036
11 C5 -1.3406 0.5165 0.0877 C.ar 1 UNK 0.0142
12 C6 -0.1961 -1.9794 -1.3821 C.3 1 UNK -0.0153
13 C7 -2.4470 -2.3773 -0.2820 C.3 1 UNK 0.0930
14 C8 0.6980 1.0734 -1.2168 C.3 1 UNK 0.0187
15 C9 1.0773 0.7353 1.8787 C.3 1 UNK -0.0305
16 C10 -1.2475 -3.0249 -0.9725 C.3 1 UNK -0.0205
17 C11 -0.7035 1.3930 -0.7685 C.ar 1 UNK -0.0343
18 C12 -2.6725 0.6252 0.4387 C.ar 1 UNK 0.1664
19 C13 3.1361 1.1845 0.6904 C.3 1 UNK -0.0286
20 C14 4.1161 0.6863 -0.3487 C.3 1 UNK -0.0008
21 C15 -1.4530 2.4775 -1.2233 C.ar 1 UNK -0.0544
22 C16 4.7423 -0.6903 -0.0437 C.3 1 UNK -0.0454
23 C17 5.5382 1.2737 -0.2317 C.3 1 UNK -0.0454
24 C18 -3.4244 1.6968 0.0158 C.ar 1 UNK 0.1588
25 C19 6.0646 -0.1278 -0.6055 C.3 1 UNK -0.0522
26 C20 -2.7971 2.6354 -0.8173 C.ar 1 UNK -0.0162
27 H 1.4571 -1.9484 1.3804 H 1 UNK 0.2105
28 H1 -3.9378 -1.2320 -0.8942 H 1 UNK 0.2099
29 H2 -5.1365 1.1936 0.9094 H 1 UNK 0.2923
30 H3 2.3831 -0.6126 1.1884 H 1 UNK 0.2037
31 H4 2.1380 -0.4381 -1.1199 H 1 UNK 0.0883
32 H5 -1.9050 -2.1463 1.7268 H 1 UNK 0.0769
33 H6 0.2066 -1.0716 2.6323 H 1 UNK 0.0328
34 H7 -0.8761 0.3228 2.6268 H 1 UNK 0.0328
35 H8 0.6001 -2.4662 -1.9056 H 1 UNK 0.0296
36 H9 -0.6589 -1.2501 -2.0136 H 1 UNK 0.0296
37 H10 -3.0625 -3.1323 0.1608 H 1 UNK 0.0630
38 H11 0.6671 0.8216 -2.2563 H 1 UNK 0.0369
39 H12 1.2879 1.9428 -1.0140 H 1 UNK 0.0369
40 H13 0.7053 1.6975 1.5946 H 1 UNK 0.0815
41 H14 1.6188 0.7691 2.8009 H 1 UNK 0.0815
42 H15 -0.7970 -3.7255 -0.3008 H 1 UNK 0.0292
43 H16 -1.5956 -3.5137 -1.8584 H 1 UNK 0.0292
44 H17 3.6409 1.2743 1.6295 H 1 UNK 0.0817
45 H18 2.7587 2.1326 0.3685 H 1 UNK 0.0817
46 H19 3.5053 0.8501 -1.2118 H 1 UNK 0.0352
47 H20 -1.0240 3.1678 -1.8593 H 1 UNK 0.0622
48 H21 4.3288 -1.5037 -0.6025 H 1 UNK 0.0270
49 H22 4.6844 -1.1353 0.9276 H 1 UNK 0.0270
50 H23 5.8061 1.6053 0.7497 H 1 UNK 0.0270
51 H24 5.8339 2.1508 -0.7685 H 1 UNK 0.0270
52 H25 6.2090 -0.2867 -1.6537 H 1 UNK 0.0266
53 H26 7.0173 -0.4819 -0.2710 H 1 UNK 0.0266
54 H27 -3.3288 3.4587 -1.1405 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 9 1
2 1 18 1
3 2 7 1
4 3 13 1
5 4 24 1
6 5 8 1
7 5 15 1
8 5 19 1
9 6 7 1
10 6 9 1
11 6 10 1
12 6 11 1
13 7 8 1
14 7 12 1
15 8 14 1
16 9 13 1
17 10 15 1
18 11 17 ar
19 11 18 ar
20 12 16 1
21 13 16 1
22 14 17 1
23 17 21 ar
24 18 24 ar
25 19 20 1
26 20 22 1
27 20 23 1
28 21 26 ar
29 22 25 1
30 23 25 1
31 24 26 ar
32 2 27 1
33 3 28 1
34 4 29 1
35 5 30 1
36 8 31 1
37 9 32 1
38 10 33 1
39 10 34 1
40 12 35 1
41 12 36 1
42 13 37 1
43 14 38 1
44 14 39 1
45 15 40 1
46 15 41 1
47 16 42 1
48 16 43 1
49 19 44 1
50 19 45 1
51 20 46 1
52 21 47 1
53 22 48 1
54 22 49 1
55 23 50 1
56 23 51 1
57 25 52 1
58 25 53 1
59 26 54 1
@<TRIPOS>MOLECULE
FDBD00706
68 72 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -6.7741 2.8684 -0.5717 Cl 1 UNK -0.0835
2 Cl1 8.3273 -1.3447 -1.0583 Cl 1 UNK -0.0835
3 N -2.1418 -0.7641 0.0646 N.pl3 1 UNK -0.1870
4 N1 0.1115 -2.4931 0.3732 N.4 1 UNK 0.2408
5 N2 3.2159 1.1158 0.6377 N.pl3 1 UNK -0.3356
6 N3 1.0966 2.8856 0.3546 N.2 1 UNK -0.2876
7 C -0.8510 -0.2176 0.2001 C.3 1 UNK 0.1966
8 C1 0.2660 -1.2040 0.3552 C.3 1 UNK 0.0428
9 C2 -2.3098 -2.1902 0.0836 C.3 1 UNK 0.1914
10 C3 -0.5253 1.0867 0.2080 C.3 1 UNK 0.0541
11 C4 0.8550 1.6108 0.3556 C.2 1 UNK 0.0405
12 C5 -1.1814 -3.0176 0.2385 C.3 1 UNK 0.0404
13 C6 1.9513 0.6196 0.5043 C.3 1 UNK 0.0641
14 C7 1.6456 -0.6813 0.5002 C.3 1 UNK 0.0201
15 C8 -3.2426 0.0998 -0.0865 C.ar 1 UNK 0.1968
16 C9 -3.5717 -2.8027 -0.0504 C.3 1 UNK 0.0143
17 C10 -0.0858 3.7158 0.1989 C.3 1 UNK 0.0452
18 C11 -1.3285 -4.4122 0.2601 C.3 1 UNK -0.0035
19 C12 -3.9298 0.5621 1.0377 C.ar 1 UNK 0.0100
20 C13 -3.6517 0.4964 -1.3613 C.ar 1 UNK 0.0100
21 C14 -3.7060 -4.1926 -0.0274 C.3 1 UNK -0.0467
22 C15 -2.5847 -4.9976 0.1285 C.3 1 UNK -0.0475
23 C16 4.4240 0.5339 0.2370 C.ar 1 UNK 0.0277
24 C17 0.1294 5.0260 0.9418 C.3 1 UNK -0.0429
25 C18 -0.3378 3.9434 -1.2842 C.3 1 UNK -0.0429
26 C19 -5.0214 1.4173 0.8878 C.ar 1 UNK -0.0372
27 C20 -4.7433 1.3516 -1.5112 C.ar 1 UNK -0.0372
28 C21 -5.4282 1.8120 -0.3867 C.ar 1 UNK 0.0414
29 C22 5.6057 0.8001 0.9396 C.ar 1 UNK -0.0395
30 C23 4.4653 -0.3205 -0.8715 C.ar 1 UNK -0.0395
31 C24 6.8099 0.2210 0.5397 C.ar 1 UNK -0.0416
32 C25 5.6695 -0.8997 -1.2715 C.ar 1 UNK -0.0416
33 C26 6.8418 -0.6289 -0.5658 C.ar 1 UNK 0.0411
34 H 0.4799 -2.8273 1.2637 H 1 UNK 0.2024
35 H1 0.5972 -2.8127 -0.4649 H 1 UNK 0.2024
36 H2 3.2874 1.9966 1.0717 H 1 UNK 0.1467
37 H3 -1.5756 0.5582 0.0660 H 1 UNK 0.1119
38 H4 -0.7585 -1.4856 0.2288 H 1 UNK 0.0918
39 H5 -2.9685 -1.3484 0.0348 H 1 UNK 0.1115
40 H6 -1.0832 1.5168 1.0134 H 1 UNK 0.0392
41 H7 -0.7258 1.3455 -0.8107 H 1 UNK 0.0392
42 H8 -1.6527 -2.0580 0.1951 H 1 UNK 0.0917
43 H9 2.5654 -0.2527 0.5872 H 1 UNK 0.0561
44 H10 2.2049 -1.1091 -0.3054 H 1 UNK 0.0344
45 H11 1.8600 -0.9459 1.5146 H 1 UNK 0.0344
46 H12 -3.9703 -2.4747 -0.9876 H 1 UNK 0.0331
47 H13 -4.0727 -2.5045 0.8468 H 1 UNK 0.0331
48 H14 -0.9479 3.2360 0.6131 H 1 UNK 0.0538
49 H15 -0.9323 -4.7466 1.1961 H 1 UNK 0.0322
50 H16 -0.8285 -4.7181 -0.6351 H 1 UNK 0.0322
51 H17 -3.6295 0.2705 1.9810 H 1 UNK 0.0683
52 H18 -3.1456 0.1562 -2.1939 H 1 UNK 0.0683
53 H19 -4.1615 -4.4740 -0.9538 H 1 UNK 0.0267
54 H20 -4.2622 -4.3705 0.8692 H 1 UNK 0.0267
55 H21 -2.7458 -5.5874 1.0066 H 1 UNK 0.0267
56 H22 -2.5204 -5.5187 -0.8038 H 1 UNK 0.0267
57 H23 0.9883 5.5248 0.5438 H 1 UNK 0.0250
58 H24 0.2833 4.8254 1.9815 H 1 UNK 0.0250
59 H25 -0.7321 5.6493 0.8225 H 1 UNK 0.0250
60 H26 0.5130 4.4233 -1.7210 H 1 UNK 0.0250
61 H27 -1.2003 4.5643 -1.4083 H 1 UNK 0.0250
62 H28 -0.5032 3.0026 -1.7664 H 1 UNK 0.0250
63 H29 -5.5281 1.7580 1.7198 H 1 UNK 0.0634
64 H30 -5.0442 1.6437 -2.4541 H 1 UNK 0.0634
65 H31 5.5855 1.4284 1.7580 H 1 UNK 0.0636
66 H32 3.5997 -0.5229 -1.3957 H 1 UNK 0.0636
67 H33 7.6773 0.4213 1.0617 H 1 UNK 0.0633
68 H34 5.6931 -1.5285 -2.0895 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 28 1
2 2 33 1
3 3 7 1
4 3 9 1
5 3 15 1
6 4 8 1
7 4 12 1
8 5 13 1
9 5 23 1
10 6 11 2
11 6 17 1
12 7 8 1
13 7 10 1
14 8 14 1
15 9 12 1
16 9 16 1
17 10 11 1
18 11 13 1
19 12 18 1
20 13 14 1
21 15 19 ar
22 15 20 ar
23 16 21 1
24 17 24 1
25 17 25 1
26 18 22 1
27 19 26 ar
28 20 27 ar
29 21 22 1
30 23 29 ar
31 23 30 ar
32 26 28 ar
33 27 28 ar
34 29 31 ar
35 30 32 ar
36 31 33 ar
37 32 33 ar
38 4 34 1
39 4 35 1
40 5 36 1
41 7 37 1
42 8 38 1
43 9 39 1
44 10 40 1
45 10 41 1
46 12 42 1
47 13 43 1
48 14 44 1
49 14 45 1
50 16 46 1
51 16 47 1
52 17 48 1
53 18 49 1
54 18 50 1
55 19 51 1
56 20 52 1
57 21 53 1
58 21 54 1
59 22 55 1
60 22 56 1
61 24 57 1
62 24 58 1
63 24 59 1
64 25 60 1
65 25 61 1
66 25 62 1
67 26 63 1
68 27 64 1
69 29 65 1
70 30 66 1
71 31 67 1
72 32 68 1
@<TRIPOS>MOLECULE
FDBD00707
64 68 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 3.7973 2.5166 1.6635 F 1 UNK -0.2407
2 O -2.7844 0.5421 -1.1985 O.3 1 UNK -0.3320
3 O1 -3.3393 2.3038 0.2549 O.3 1 UNK -0.3426
4 O2 0.7682 -2.8775 0.6493 O.3 1 UNK -0.3915
5 O3 -4.8910 -0.6696 0.9805 O.2 1 UNK -0.2918
6 O4 -5.2423 -2.5025 -1.0487 O.3 1 UNK -0.3874
7 O5 5.8540 0.6662 -2.3823 O.2 1 UNK -0.2927
8 C -1.4261 -0.6722 0.4799 C.3 1 UNK 0.0121
9 C1 -0.5410 0.5827 0.6561 C.3 1 UNK -0.0267
10 C2 0.8917 0.2594 1.0999 C.3 1 UNK -0.0286
11 C3 -2.7725 0.0091 0.1236 C.3 1 UNK 0.1640
12 C4 1.5600 -0.6429 -0.0031 C.3 1 UNK -0.0026
13 C5 -1.3991 1.5121 1.5166 C.3 1 UNK -0.0196
14 C6 -2.8426 1.2286 1.0467 C.3 1 UNK 0.0987
15 C7 -0.7935 -1.5323 -0.6315 C.3 1 UNK -0.0178
16 C8 0.6880 -1.8829 -0.3615 C.3 1 UNK 0.0597
17 C9 3.0761 -0.9293 0.3239 C.3 1 UNK -0.0022
18 C10 1.6959 1.5523 1.3388 C.3 1 UNK -0.0143
19 C11 -1.5937 -1.4960 1.7860 C.3 1 UNK -0.0561
20 C12 3.7314 0.4534 0.4663 C.2 1 UNK -0.0266
21 C13 3.1811 1.3004 1.5872 C.3 1 UNK 0.1232
22 C14 -3.9573 -0.9072 0.2157 C.2 1 UNK 0.1931
23 C15 -3.3191 1.8658 -1.1050 C.3 1 UNK 0.1663
24 C16 3.7959 -1.7514 -0.7821 C.3 1 UNK -0.0365
25 C17 3.2788 -1.7347 1.6330 C.3 1 UNK -0.0554
26 C18 4.1145 -0.9450 -2.0274 C.3 1 UNK 0.0107
27 C19 4.6300 0.9576 -0.3956 C.2 1 UNK -0.0167
28 C20 -3.9320 -2.1278 -0.6796 C.3 1 UNK 0.1053
29 C21 -2.4443 2.8105 -1.9197 C.3 1 UNK -0.0108
30 C22 -4.7491 1.8701 -1.6381 C.3 1 UNK -0.0108
31 C23 4.9645 0.2407 -1.6490 C.2 1 UNK 0.1562
32 H 1.6987 -3.0948 0.8159 H 1 UNK 0.2098
33 H1 -5.2058 -3.2848 -1.6211 H 1 UNK 0.2100
34 H2 -0.2953 1.0934 -0.2515 H 1 UNK 0.0311
35 H3 0.8777 -0.2707 2.0292 H 1 UNK 0.0308
36 H4 1.5913 -0.0951 -0.9217 H 1 UNK 0.0337
37 H5 -1.1381 2.5359 1.3474 H 1 UNK 0.0294
38 H6 -1.2662 1.3426 2.5647 H 1 UNK 0.0294
39 H7 -3.4732 1.0871 1.8994 H 1 UNK 0.0631
40 H8 -0.8528 -0.9933 -1.5539 H 1 UNK 0.0297
41 H9 -1.3366 -2.4535 -0.6687 H 1 UNK 0.0297
42 H10 1.0946 -2.2665 -1.2739 H 1 UNK 0.0596
43 H11 1.2887 2.0532 2.1922 H 1 UNK 0.0299
44 H12 1.6182 2.1435 0.4503 H 1 UNK 0.0299
45 H13 -2.0338 -0.8800 2.5422 H 1 UNK 0.0236
46 H14 -0.6355 -1.8379 2.1175 H 1 UNK 0.0236
47 H15 -2.2273 -2.3375 1.5981 H 1 UNK 0.0236
48 H16 3.3497 0.7691 2.5005 H 1 UNK 0.0699
49 H17 3.1646 -2.5691 -1.0608 H 1 UNK 0.0278
50 H18 4.7287 -2.0789 -0.3729 H 1 UNK 0.0278
51 H19 2.8047 -1.2224 2.4440 H 1 UNK 0.0238
52 H20 4.3253 -1.8302 1.8346 H 1 UNK 0.0238
53 H21 2.8463 -2.7073 1.5240 H 1 UNK 0.0238
54 H22 3.2044 -0.6041 -2.4750 H 1 UNK 0.0345
55 H23 4.6451 -1.5582 -2.7255 H 1 UNK 0.0345
56 H24 5.0930 1.8549 -0.1825 H 1 UNK 0.0653
57 H25 -3.3687 -1.9050 -1.5616 H 1 UNK 0.0637
58 H26 -3.4800 -2.9373 -0.1454 H 1 UNK 0.0637
59 H27 -1.4467 2.7953 -1.5331 H 1 UNK 0.0281
60 H28 -2.8365 3.8040 -1.8558 H 1 UNK 0.0281
61 H29 -2.4354 2.4956 -2.9423 H 1 UNK 0.0281
62 H30 -5.3489 1.2025 -1.0555 H 1 UNK 0.0281
63 H31 -4.7499 1.5512 -2.6595 H 1 UNK 0.0281
64 H32 -5.1510 2.8596 -1.5730 H 1 UNK 0.0281
@<TRIPOS>BOND
1 1 21 1
2 2 11 1
3 2 23 1
4 3 14 1
5 3 23 1
6 4 16 1
7 5 22 2
8 6 28 1
9 7 31 2
10 8 9 1
11 8 11 1
12 8 15 1
13 8 19 1
14 9 10 1
15 9 13 1
16 10 12 1
17 10 18 1
18 11 14 1
19 11 22 1
20 12 16 1
21 12 17 1
22 13 14 1
23 15 16 1
24 17 20 1
25 17 24 1
26 17 25 1
27 18 21 1
28 20 21 1
29 20 27 2
30 22 28 1
31 23 29 1
32 23 30 1
33 24 26 1
34 26 31 1
35 27 31 1
36 4 32 1
37 6 33 1
38 9 34 1
39 10 35 1
40 12 36 1
41 13 37 1
42 13 38 1
43 14 39 1
44 15 40 1
45 15 41 1
46 16 42 1
47 18 43 1
48 18 44 1
49 19 45 1
50 19 46 1
51 19 47 1
52 21 48 1
53 24 49 1
54 24 50 1
55 25 51 1
56 25 52 1
57 25 53 1
58 26 54 1
59 26 55 1
60 27 56 1
61 28 57 1
62 28 58 1
63 29 59 1
64 29 60 1
65 29 61 1
66 30 62 1
67 30 63 1
68 30 64 1
@<TRIPOS>MOLECULE
FDBD00708
12 11 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.1080 0.1744 0.0001 S.3 1 UNK -0.1730
2 N -1.9430 -0.1066 0.0001 N.4 1 UNK 0.2191
3 C -0.6185 0.5074 -0.0001 C.3 1 UNK -0.0264
4 C1 0.4536 -0.5752 -0.0001 C.3 1 UNK 0.0308
5 H 3.0501 -0.8064 0.0001 H 1 UNK 0.1018
6 H1 -2.6559 0.6229 0.0001 H 1 UNK 0.1994
7 H2 -2.0492 -0.6857 0.8330 H 1 UNK 0.1994
8 H3 -2.0493 -0.6859 -0.8327 H 1 UNK 0.1994
9 H4 -0.5090 1.1155 0.8735 H 1 UNK 0.0821
10 H5 -0.5098 1.1115 -0.8765 H 1 UNK 0.0821
11 H6 0.3415 -1.1828 0.8735 H 1 UNK 0.0426
12 H7 0.3432 -1.1738 -0.8801 H 1 UNK 0.0426
@<TRIPOS>BOND
1 1 4 1
2 2 3 1
3 3 4 1
4 1 5 1
5 2 6 1
6 2 7 1
7 2 8 1
8 3 9 1
9 3 10 1
10 4 11 1
11 4 12 1
@<TRIPOS>MOLECULE
FDBD00709
32 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.1657 0.1071 2.3104 O.2 1 UNK -0.2736
2 O1 -0.3734 2.0993 -1.7906 O.2 1 UNK -0.2739
3 O2 -2.6674 -1.8437 -1.6334 O.2 1 UNK -0.2518
4 N -1.8309 -0.9920 0.3719 N.am 1 UNK -0.2277
5 N1 -1.4224 0.0682 -1.6964 N.am 1 UNK -0.2386
6 C -0.1025 0.7848 0.2416 C.3 1 UNK 0.1481
7 C1 0.1013 2.1346 0.9738 C.3 1 UNK -0.0293
8 C2 1.2694 0.0830 0.1158 C.ar 1 UNK -0.0237
9 C3 -1.0904 -0.0361 1.0875 C.2 1 UNK 0.2422
10 C4 -0.6440 1.0780 -1.1594 C.2 1 UNK 0.2399
11 C5 -1.2149 2.8582 1.1582 C.3 1 UNK -0.0636
12 C6 -2.0055 -0.9998 -1.0234 C.2 1 UNK 0.3146
13 C7 2.3139 0.7304 -0.5315 C.ar 1 UNK -0.0571
14 C8 1.4416 -1.1871 0.6514 C.ar 1 UNK -0.0571
15 C9 -2.5742 -1.9834 1.1416 C.3 1 UNK 0.0124
16 C10 3.5516 0.0971 -0.6452 C.ar 1 UNK -0.0615
17 C11 2.6792 -1.8202 0.5380 C.ar 1 UNK -0.0615
18 C12 3.7342 -1.1782 -0.1104 C.ar 1 UNK -0.0617
19 H -1.5819 0.1107 -2.6670 H 1 UNK 0.1591
20 H1 0.7602 2.7492 0.3968 H 1 UNK 0.0280
21 H2 0.5193 1.9381 1.9390 H 1 UNK 0.0280
22 H3 -1.6468 3.0625 0.2008 H 1 UNK 0.0230
23 H4 -1.0463 3.7786 1.6771 H 1 UNK 0.0230
24 H5 -1.8823 2.2451 1.7271 H 1 UNK 0.0230
25 H6 2.1752 1.6740 -0.9258 H 1 UNK 0.0621
26 H7 0.6587 -1.6593 1.1302 H 1 UNK 0.0621
27 H8 -2.3514 -1.8677 2.1817 H 1 UNK 0.0434
28 H9 -2.2931 -2.9657 0.8237 H 1 UNK 0.0434
29 H10 -3.6233 -1.8440 0.9839 H 1 UNK 0.0434
30 H11 4.3321 0.5721 -1.1250 H 1 UNK 0.0618
31 H12 2.8144 -2.7636 0.9338 H 1 UNK 0.0618
32 H13 4.6499 -1.6467 -0.1945 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 2
2 2 10 2
3 3 12 2
4 4 9 am
5 4 12 am
6 4 15 1
7 5 10 am
8 5 12 am
9 6 7 1
10 6 8 1
11 6 9 1
12 6 10 1
13 7 11 1
14 8 13 ar
15 8 14 ar
16 13 16 ar
17 14 17 ar
18 16 18 ar
19 17 18 ar
20 5 19 1
21 7 20 1
22 7 21 1
23 11 22 1
24 11 23 1
25 11 24 1
26 13 25 1
27 14 26 1
28 15 27 1
29 15 28 1
30 15 29 1
31 16 30 1
32 17 31 1
33 18 32 1
@<TRIPOS>MOLECULE
FDBD00710
55 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.2203 -4.8841 -0.2752 Cl 1 UNK -0.0835
2 S 5.0903 0.7149 -0.3992 S.3 1 UNK -0.0857
3 O -8.8792 -0.1118 -1.1046 O.3 1 UNK -0.3898
4 N -2.6932 -0.4739 0.6765 N.4 1 UNK 0.2427
5 N1 -5.3185 0.3041 -0.2514 N.4 1 UNK 0.2443
6 N2 2.2057 0.2112 0.6447 N.pl3 1 UNK -0.2981
7 C -3.8905 -0.7072 1.4933 C.3 1 UNK 0.0094
8 C1 -2.8808 0.7002 -0.1846 C.3 1 UNK 0.0094
9 C2 -5.1316 -0.8705 0.6091 C.3 1 UNK 0.0095
10 C3 -4.1215 0.5355 -1.0691 C.3 1 UNK 0.0095
11 C4 -1.5113 -0.3144 1.5215 C.3 1 UNK -0.0300
12 C5 -0.2352 -0.1352 0.6933 C.3 1 UNK 0.0036
13 C6 -6.5012 0.1463 -1.0955 C.3 1 UNK -0.0078
14 C7 1.0459 -0.0114 1.5175 C.3 1 UNK 0.0221
15 C8 -7.7551 0.0222 -0.2448 C.3 1 UNK 0.0841
16 C9 2.8980 -0.9333 0.1742 C.ar 1 UNK 0.0493
17 C10 2.5041 1.5496 0.2838 C.ar 1 UNK 0.0479
18 C11 4.2034 -0.8295 -0.3457 C.ar 1 UNK 0.0342
19 C12 3.7705 1.8993 -0.2250 C.ar 1 UNK 0.0341
20 C13 2.3063 -2.2155 0.1692 C.ar 1 UNK -0.0209
21 C14 1.5452 2.5817 0.3809 C.ar 1 UNK -0.0393
22 C15 4.8823 -1.9665 -0.8188 C.ar 1 UNK -0.0448
23 C16 4.0587 3.2268 -0.5887 C.ar 1 UNK -0.0462
24 C17 2.9838 -3.3415 -0.3069 C.ar 1 UNK 0.0428
25 C18 1.8352 3.8985 0.0133 C.ar 1 UNK -0.0599
26 C19 4.2742 -3.2174 -0.7986 C.ar 1 UNK -0.0422
27 C20 3.0943 4.2219 -0.4692 C.ar 1 UNK -0.0606
28 H -9.6859 -0.1918 -0.5720 H 1 UNK 0.2096
29 H1 -2.5468 -1.2890 0.0810 H 1 UNK 0.2038
30 H2 -5.4635 1.1193 0.3443 H 1 UNK 0.2038
31 H3 -4.0348 0.1256 2.1495 H 1 UNK 0.0868
32 H4 -3.7508 -1.6063 2.0563 H 1 UNK 0.0868
33 H5 -2.0192 0.8191 -0.8079 H 1 UNK 0.0868
34 H6 -3.0144 1.5618 0.4356 H 1 UNK 0.0868
35 H7 -5.0131 -1.7392 -0.0043 H 1 UNK 0.0868
36 H8 -5.9900 -0.9731 1.2395 H 1 UNK 0.0868
37 H9 -4.2593 1.4242 -1.6489 H 1 UNK 0.0868
38 H10 -3.9758 -0.3089 -1.7100 H 1 UNK 0.0868
39 H11 -1.4055 -1.1842 2.1356 H 1 UNK 0.0815
40 H12 -1.6460 0.5647 2.1165 H 1 UNK 0.0815
41 H13 -0.3408 0.7525 0.1053 H 1 UNK 0.0332
42 H14 -0.1308 -1.0206 0.1016 H 1 UNK 0.0332
43 H15 -6.3923 -0.7356 -1.6916 H 1 UNK 0.0837
44 H16 -6.5943 1.0085 -1.7223 H 1 UNK 0.0837
45 H17 0.9509 0.8134 2.1924 H 1 UNK 0.0470
46 H18 1.1942 -0.9210 2.0611 H 1 UNK 0.0470
47 H19 -7.6789 -0.8396 0.3848 H 1 UNK 0.0610
48 H20 -7.8670 0.8923 0.3678 H 1 UNK 0.0610
49 H21 1.3448 -2.3244 0.5278 H 1 UNK 0.0651
50 H22 0.6019 2.3568 0.7339 H 1 UNK 0.0636
51 H23 5.8424 -1.8718 -1.1851 H 1 UNK 0.0630
52 H24 4.9962 3.4653 -0.9483 H 1 UNK 0.0629
53 H25 1.1125 4.6299 0.1009 H 1 UNK 0.0618
54 H26 4.7798 -4.0469 -1.1470 H 1 UNK 0.0632
55 H27 3.3142 5.1938 -0.7377 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 24 1
2 2 18 1
3 2 19 1
4 3 15 1
5 4 7 1
6 4 8 1
7 4 11 1
8 5 9 1
9 5 10 1
10 5 13 1
11 6 14 1
12 6 16 1
13 6 17 1
14 7 9 1
15 8 10 1
16 11 12 1
17 12 14 1
18 13 15 1
19 16 18 ar
20 16 20 ar
21 17 19 ar
22 17 21 ar
23 18 22 ar
24 19 23 ar
25 20 24 ar
26 21 25 ar
27 22 26 ar
28 23 27 ar
29 24 26 ar
30 25 27 ar
31 3 28 1
32 4 29 1
33 5 30 1
34 7 31 1
35 7 32 1
36 8 33 1
37 8 34 1
38 9 35 1
39 9 36 1
40 10 37 1
41 10 38 1
42 11 39 1
43 11 40 1
44 12 41 1
45 12 42 1
46 13 43 1
47 13 44 1
48 14 45 1
49 14 46 1
50 15 47 1
51 15 48 1
52 20 49 1
53 21 50 1
54 22 51 1
55 23 52 1
56 25 53 1
57 26 54 1
58 27 55 1
@<TRIPOS>MOLECULE
FDBD00711
23 23 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -1.0958 3.2293 -0.1723 C.ar 1 UNK 0.0958
2 N 0.1647 2.8017 0.0409 N.ar 1 UNK -0.3277
3 N1 -1.8681 2.1246 -0.2081 N.ar 1 UNK -0.2290
4 C1 -1.1253 1.0217 -0.0032 C.ar 1 UNK 0.1706
5 C2 -1.7079 -0.3709 0.0783 C.2 1 UNK 0.2636
6 C3 0.1933 1.4595 0.1175 C.ar 1 UNK 0.1864
7 N2 1.2890 0.6917 0.2753 N.2 1 UNK -0.1132
8 N3 1.3317 -0.5232 -0.3031 N.2 1 UNK -0.0775
9 C4 3.4889 -0.9453 0.7431 C.3 1 UNK 0.0195
10 N4 2.3796 -1.3511 -0.1000 N.pl3 1 UNK -0.2434
11 C5 2.3938 -2.6575 -0.7282 C.3 1 UNK 0.0195
12 N5 -0.9373 -1.4106 0.4433 N.am 1 UNK -0.3240
13 O -2.8899 -0.5195 -0.1847 O.2 1 UNK -0.2686
14 H -1.4074 4.2066 -0.2855 H 1 UNK 0.1027
15 H1 0.9510 3.3877 0.1280 H 1 UNK 0.1683
16 H2 3.3094 0.0403 1.1188 H 1 UNK 0.0444
17 H3 4.3925 -0.9495 0.1701 H 1 UNK 0.0444
18 H4 3.5827 -1.6276 1.5620 H 1 UNK 0.0444
19 H5 1.5034 -2.7842 -1.3079 H 1 UNK 0.0444
20 H6 2.4393 -3.4153 0.0258 H 1 UNK 0.0444
21 H7 3.2491 -2.7372 -1.3661 H 1 UNK 0.0444
22 H8 0.0145 -1.2688 0.6513 H 1 UNK 0.1453
23 H9 -1.3249 -2.3137 0.5025 H 1 UNK 0.1453
@<TRIPOS>BOND
1 1 2 ar
2 1 3 ar
3 2 6 ar
4 3 4 ar
5 4 5 1
6 5 12 am
7 5 13 2
8 6 4 ar
9 6 7 1
10 7 8 2
11 8 10 1
12 10 9 1
13 10 11 1
14 1 14 1
15 2 15 1
16 9 16 1
17 9 17 1
18 9 18 1
19 11 19 1
20 11 20 1
21 11 21 1
22 12 22 1
23 12 23 1
@<TRIPOS>MOLECULE
FDBD00712
28 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.6791 2.2618 0.7875 O.3 1 UNK -0.3816
2 N 2.0786 -1.1377 0.2406 N.4 1 UNK 0.2289
3 C 1.9767 0.3194 0.0920 C.3 1 UNK 0.0050
4 C1 0.7607 0.8377 0.8927 C.3 1 UNK 0.1222
5 C2 -0.5649 0.2876 0.4118 C.ar 1 UNK -0.0138
6 C3 1.8753 0.6358 -1.4014 C.3 1 UNK -0.0189
7 C4 -1.2638 0.9706 -0.5681 C.ar 1 UNK -0.0559
8 C5 -1.0484 -0.8866 0.9621 C.ar 1 UNK -0.0559
9 C6 3.2501 -1.6401 -0.4558 C.3 1 UNK -0.0445
10 C7 -2.4853 0.4637 -1.0115 C.ar 1 UNK -0.0614
11 C8 -2.2698 -1.3936 0.5185 C.ar 1 UNK -0.0614
12 C9 -2.9882 -0.7184 -0.4684 C.ar 1 UNK -0.0617
13 H 1.5129 2.6565 1.0874 H 1 UNK 0.2105
14 H1 1.2434 -1.5740 -0.1498 H 1 UNK 0.2014
15 H2 2.1627 -1.3628 1.2319 H 1 UNK 0.2014
16 H3 2.8397 0.8152 0.4849 H 1 UNK 0.0877
17 H4 0.9221 0.5095 1.8982 H 1 UNK 0.0701
18 H5 1.0164 0.1474 -1.8119 H 1 UNK 0.0285
19 H6 2.7557 0.2881 -1.9002 H 1 UNK 0.0285
20 H7 1.7829 1.6932 -1.5365 H 1 UNK 0.0285
21 H8 -0.8858 1.8445 -0.9660 H 1 UNK 0.0621
22 H9 -0.5118 -1.3811 1.6918 H 1 UNK 0.0621
23 H10 3.1721 -1.4091 -1.4976 H 1 UNK 0.0777
24 H11 3.3126 -2.7008 -0.3294 H 1 UNK 0.0777
25 H12 4.1286 -1.1806 -0.0534 H 1 UNK 0.0777
26 H13 -3.0169 0.9633 -1.7414 H 1 UNK 0.0618
27 H14 -2.6420 -2.2682 0.9204 H 1 UNK 0.0618
28 H15 -3.8918 -1.0936 -0.7967 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 4 1
2 2 3 1
3 2 9 1
4 3 4 1
5 3 6 1
6 4 5 1
7 5 7 ar
8 5 8 ar
9 7 10 ar
10 8 11 ar
11 10 12 ar
12 11 12 ar
13 1 13 1
14 2 14 1
15 2 15 1
16 3 16 1
17 4 17 1
18 6 18 1
19 6 19 1
20 6 20 1
21 7 21 1
22 8 22 1
23 9 23 1
24 9 24 1
25 9 25 1
26 10 26 1
27 11 27 1
28 12 28 1
@<TRIPOS>MOLECULE
FDBD00713
20 21 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.6498 1.6852 0.0032 O.2 1 UNK -0.1738
2 O1 -2.8126 -1.6976 0.0114 O.2 1 UNK -0.2684
3 N 0.5864 0.7933 0.0007 N.am 1 UNK -0.0433
4 N1 2.3381 -0.6593 -0.0007 N.am 1 UNK 0.0539
5 N2 -1.4685 1.6448 0.0000 N.2 1 UNK -0.2035
6 N3 0.2231 -1.5299 -0.0024 N.2 1 UNK 0.1421
7 N4 1.4610 -1.7251 -0.0024 N.2 1 UNK 0.2333
8 N5 -3.9618 0.2869 -0.0043 N.am 1 UNK -0.3239
9 C -0.2632 -0.2747 -0.0013 C.2 1 UNK 0.3947
10 C1 -1.5254 0.2747 -0.0019 C.2 1 UNK 0.2225
11 C2 1.9626 0.6761 0.0013 C.2 1 UNK 0.6119
12 C3 -0.1841 1.9271 0.0016 C.2 1 UNK 0.1915
13 C4 3.7590 -0.9581 -0.0012 C.3 1 UNK 0.1706
14 C5 -2.7644 -0.4433 -0.0039 C.2 1 UNK 0.2681
15 H -4.8260 -0.1847 -0.0057 H 1 UNK 0.1453
16 H1 -3.9382 1.2711 -0.0032 H 1 UNK 0.1453
17 H2 0.1975 2.8859 0.0033 H 1 UNK 0.1297
18 H3 3.9004 -2.0187 -0.0028 H 1 UNK 0.1014
19 H4 4.2119 -0.5392 0.8731 H 1 UNK 0.1014
20 H5 4.2118 -0.5366 -0.8742 H 1 UNK 0.1014
@<TRIPOS>BOND
1 1 11 2
2 2 14 2
3 3 9 1
4 3 11 am
5 3 12 1
6 4 7 1
7 4 11 am
8 4 13 1
9 5 10 1
10 5 12 2
11 6 7 2
12 6 9 1
13 8 14 am
14 9 10 2
15 10 14 1
16 8 15 1
17 8 16 1
18 12 17 1
19 13 18 1
20 13 19 1
21 13 20 1
@<TRIPOS>MOLECULE
FDBD00714
43 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.3672 -0.1433 -0.8989 O.3 1 UNK -0.5068
2 N -2.2581 1.7868 -0.2222 N.4 1 UNK 0.2357
3 C -0.5658 -0.6130 -0.7071 C.3 1 UNK 0.0089
4 C1 -1.6570 -0.5757 0.3967 C.3 1 UNK 0.0122
5 C2 -1.8274 0.8793 0.8699 C.3 1 UNK -0.0134
6 C3 -1.0631 0.2853 -1.8730 C.3 1 UNK -0.0024
7 C4 -0.4520 -2.0796 -1.2060 C.3 1 UNK -0.0427
8 C5 -1.3771 -1.5655 1.5455 C.3 1 UNK -0.0443
9 C6 0.7578 -0.0198 -0.1890 C.ar 1 UNK -0.0337
10 C7 -0.5259 1.3933 1.5204 C.3 1 UNK 0.0161
11 C8 -1.4124 1.7124 -1.4221 C.3 1 UNK -0.0311
12 C9 -0.1646 -3.0735 -0.0789 C.3 1 UNK -0.0522
13 C10 -1.2173 -2.9903 1.0213 C.3 1 UNK -0.0526
14 C11 0.7520 0.9359 0.8532 C.ar 1 UNK -0.0381
15 C12 1.9922 -0.3524 -0.7759 C.ar 1 UNK -0.0162
16 C13 -3.6718 1.6130 -0.5582 C.3 1 UNK -0.0428
17 C14 1.9626 1.4843 1.3102 C.ar 1 UNK -0.0547
18 C15 3.1872 0.2051 -0.3163 C.ar 1 UNK 0.1172
19 C16 3.1735 1.1180 0.7306 C.ar 1 UNK -0.0199
20 H 4.3772 -0.7590 -1.6051 H 1 UNK 0.2921
21 H1 -2.1371 2.7282 0.1514 H 1 UNK 0.2033
22 H2 -2.5866 -0.9112 -0.0135 H 1 UNK 0.0364
23 H3 -2.6083 0.8798 1.6014 H 1 UNK 0.0857
24 H4 -1.9369 -0.1615 -2.2993 H 1 UNK 0.0325
25 H5 -0.2664 0.3592 -2.5834 H 1 UNK 0.0325
26 H6 0.3420 -2.1359 -1.9211 H 1 UNK 0.0274
27 H7 -1.3953 -2.3460 -1.6350 H 1 UNK 0.0274
28 H8 -2.1934 -1.5376 2.2367 H 1 UNK 0.0270
29 H9 -0.4654 -1.2774 2.0258 H 1 UNK 0.0270
30 H10 -0.5080 1.0565 2.5358 H 1 UNK 0.0368
31 H11 -0.5464 2.4587 1.4236 H 1 UNK 0.0368
32 H12 -0.4988 2.2309 -1.2188 H 1 UNK 0.0815
33 H13 -1.9770 2.1515 -2.2179 H 1 UNK 0.0815
34 H14 0.7951 -2.8552 0.3409 H 1 UNK 0.0266
35 H15 -0.1850 -4.0615 -0.4891 H 1 UNK 0.0266
36 H16 -2.1557 -3.3223 0.6288 H 1 UNK 0.0265
37 H17 -0.8996 -3.6101 1.8336 H 1 UNK 0.0265
38 H18 2.0151 -1.0214 -1.5614 H 1 UNK 0.0657
39 H19 -3.8263 0.6307 -0.9534 H 1 UNK 0.0778
40 H20 -3.9567 2.3405 -1.2893 H 1 UNK 0.0778
41 H21 -4.2660 1.7407 0.3224 H 1 UNK 0.0778
42 H22 1.9534 2.1665 2.0845 H 1 UNK 0.0622
43 H23 4.0574 1.5227 1.0770 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 18 1
2 2 5 1
3 2 11 1
4 2 16 1
5 3 4 1
6 3 6 1
7 3 7 1
8 3 9 1
9 4 5 1
10 4 8 1
11 5 10 1
12 6 11 1
13 7 12 1
14 8 13 1
15 9 14 ar
16 9 15 ar
17 10 14 1
18 12 13 1
19 14 17 ar
20 15 18 ar
21 17 19 ar
22 18 19 ar
23 1 20 1
24 2 21 1
25 4 22 1
26 5 23 1
27 6 24 1
28 6 25 1
29 7 26 1
30 7 27 1
31 8 28 1
32 8 29 1
33 10 30 1
34 10 31 1
35 11 32 1
36 11 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 15 38 1
42 16 39 1
43 16 40 1
44 16 41 1
45 17 42 1
46 19 43 1
@<TRIPOS>MOLECULE
FDBD00715
18 17 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.6165 1.3592 -0.0077 O.2 1 UNK -0.2918
2 O1 3.4256 0.8315 0.0239 O.co2 1 UNK -0.5498
3 O2 2.6632 -1.3070 0.0032 O.co2 1 UNK -0.5498
4 N -3.8695 -0.1251 0.0260 N.4 1 UNK 0.2239
5 C -0.0608 -0.4875 -0.0242 C.3 1 UNK 0.0162
6 C1 1.0704 0.5375 -0.0203 C.3 1 UNK -0.0063
7 C2 -1.4491 0.1405 -0.0072 C.2 1 UNK 0.1776
8 C3 -2.6039 -0.8445 0.0015 C.3 1 UNK 0.0242
9 C4 2.4406 -0.1045 0.0049 C.2 1 UNK 0.0421
10 H -4.6403 -0.7931 0.0317 H 1 UNK 0.1998
11 H1 -3.9396 0.4678 -0.8010 H 1 UNK 0.1998
12 H2 -3.9152 0.4540 0.8644 H 1 UNK 0.1998
13 H3 0.0411 -1.1078 0.8416 H 1 UNK 0.0347
14 H4 0.0219 -1.0445 -0.9340 H 1 UNK 0.0347
15 H5 0.9671 1.1579 0.8454 H 1 UNK 0.0329
16 H6 0.9958 1.1044 -0.9247 H 1 UNK 0.0329
17 H7 -2.5583 -1.4522 -0.8780 H 1 UNK 0.0894
18 H8 -2.5332 -1.4621 0.8724 H 1 UNK 0.0894
@<TRIPOS>BOND
1 1 7 2
2 2 9 ar
3 3 9 ar
4 4 8 1
5 5 6 1
6 5 7 1
7 6 9 1
8 7 8 1
9 4 10 1
10 4 11 1
11 4 12 1
12 5 13 1
13 5 14 1
14 6 15 1
15 6 16 1
16 8 17 1
17 8 18 1
@<TRIPOS>MOLECULE
FDBD00716
24 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -5.0723 0.6033 -0.3525 Cl 1 UNK -0.0835
2 O 0.6065 -0.6995 0.3757 O.3 1 UNK -0.4893
3 O1 3.3788 -1.0738 0.7559 O.3 1 UNK -0.3861
4 O2 5.1426 0.4536 -0.7421 O.3 1 UNK -0.3923
5 C 2.8811 -0.1336 -0.1989 C.3 1 UNK 0.1120
6 C1 1.5286 0.3812 0.2804 C.3 1 UNK 0.1175
7 C2 3.8959 0.9958 -0.3194 C.3 1 UNK 0.0733
8 C3 -0.7179 -0.3956 0.2057 C.ar 1 UNK 0.1207
9 C4 -1.1886 0.8611 0.5699 C.ar 1 UNK -0.0186
10 C5 -1.5799 -1.3469 -0.3296 C.ar 1 UNK -0.0186
11 C6 -2.5377 1.1705 0.3970 C.ar 1 UNK -0.0399
12 C7 -2.9289 -1.0374 -0.5026 C.ar 1 UNK -0.0399
13 C8 -3.4080 0.2214 -0.1394 C.ar 1 UNK 0.0412
14 H 2.7475 -1.8042 0.8498 H 1 UNK 0.2100
15 H1 5.7952 1.1669 -0.8214 H 1 UNK 0.2095
16 H2 2.7456 -0.5824 -1.1607 H 1 UNK 0.0650
17 H3 1.6425 0.8366 1.2419 H 1 UNK 0.0723
18 H4 1.1573 1.1014 -0.4184 H 1 UNK 0.0723
19 H5 3.5534 1.7111 -1.0377 H 1 UNK 0.0584
20 H6 4.0138 1.4793 0.6278 H 1 UNK 0.0584
21 H7 -0.5428 1.5617 0.9663 H 1 UNK 0.0654
22 H8 -1.2230 -2.2774 -0.5975 H 1 UNK 0.0654
23 H9 -2.8920 2.1017 0.6660 H 1 UNK 0.0633
24 H10 -3.5726 -1.7397 -0.8993 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 13 1
2 2 6 1
3 2 8 1
4 3 5 1
5 4 7 1
6 5 6 1
7 5 7 1
8 8 9 ar
9 8 10 ar
10 9 11 ar
11 10 12 ar
12 11 13 ar
13 12 13 ar
14 3 14 1
15 4 15 1
16 5 16 1
17 6 17 1
18 6 18 1
19 7 19 1
20 7 20 1
21 9 21 1
22 10 22 1
23 11 23 1
24 12 24 1
@<TRIPOS>MOLECULE
FDBD00717
48 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -0.9064 2.1676 -0.8185 N.4 1 UNK 0.2392
2 C -1.0240 1.4194 0.4340 C.3 1 UNK -0.0053
3 C1 -2.3358 0.6961 0.5352 C.ar 1 UNK 0.0048
4 C2 -2.4976 -0.6142 0.0617 C.ar 1 UNK -0.0097
5 C3 -3.7599 -1.2416 0.1872 C.ar 1 UNK -0.0174
6 C4 5.4588 -0.9515 0.2910 C.3 1 UNK 0.0239
7 C5 0.4019 2.8067 -0.9132 C.3 1 UNK -0.0121
8 C6 -3.3969 1.3815 1.1232 C.ar 1 UNK -0.0529
9 C7 -1.4373 -1.3171 -0.5332 C.ar 1 UNK -0.0536
10 C8 -1.9741 3.1637 -0.9179 C.3 1 UNK -0.0425
11 C9 -4.8200 -0.5385 0.7826 C.ar 1 UNK -0.0540
12 C10 -4.6381 0.7644 1.2471 C.ar 1 UNK -0.0607
13 C11 -3.9248 -2.5536 -0.2861 C.ar 1 UNK -0.0540
14 C12 6.7938 -0.2846 -0.0689 C.3 1 UNK -0.0491
15 C13 5.1601 -2.0761 -0.7102 C.3 1 UNK -0.0491
16 C14 5.5413 -1.5343 1.7088 C.3 1 UNK -0.0491
17 C15 1.5125 1.8049 -0.8138 C.2 1 UNK -0.0313
18 C16 -1.6191 -2.6199 -0.9982 C.ar 1 UNK -0.0612
19 C17 -2.8604 -3.2368 -0.8750 C.ar 1 UNK -0.0612
20 C18 4.3757 0.0554 0.2359 C.1 1 UNK -0.0916
21 C19 2.4552 1.8371 0.1384 C.2 1 UNK -0.0105
22 C20 3.4951 0.8713 0.1898 C.1 1 UNK -0.0737
23 H -0.9997 1.5142 -1.5961 H 1 UNK 0.2037
24 H1 -0.9418 2.1024 1.2536 H 1 UNK 0.0867
25 H2 -0.2414 0.6901 0.4584 H 1 UNK 0.0867
26 H3 0.5009 3.5153 -0.1176 H 1 UNK 0.0861
27 H4 0.4707 3.2901 -1.8653 H 1 UNK 0.0861
28 H5 -3.2626 2.3455 1.4664 H 1 UNK 0.0622
29 H6 -0.5142 -0.8654 -0.6274 H 1 UNK 0.0624
30 H7 -1.8906 3.8581 -0.1081 H 1 UNK 0.0778
31 H8 -2.9243 2.6739 -0.8712 H 1 UNK 0.0778
32 H9 -1.8880 3.6873 -1.8471 H 1 UNK 0.0778
33 H10 -5.7430 -0.9903 0.8775 H 1 UNK 0.0624
34 H11 -5.4246 1.2709 1.6829 H 1 UNK 0.0618
35 H12 -4.8426 -3.0170 -0.1974 H 1 UNK 0.0624
36 H13 7.5778 -1.0117 -0.0294 H 1 UNK 0.0244
37 H14 6.9998 0.5003 0.6285 H 1 UNK 0.0244
38 H15 6.7343 0.1225 -1.0567 H 1 UNK 0.0244
39 H16 5.9424 -2.8051 -0.6716 H 1 UNK 0.0244
40 H17 5.1011 -1.6682 -1.6976 H 1 UNK 0.0244
41 H18 4.2286 -2.5389 -0.4593 H 1 UNK 0.0244
42 H19 6.3241 -2.2626 1.7501 H 1 UNK 0.0244
43 H20 4.6097 -1.9975 1.9588 H 1 UNK 0.0244
44 H21 5.7476 -0.7491 2.4058 H 1 UNK 0.0244
45 H22 1.5535 1.0499 -1.5162 H 1 UNK 0.0631
46 H23 -0.8325 -3.1264 -1.4338 H 1 UNK 0.0618
47 H24 -2.9937 -4.2004 -1.2195 H 1 UNK 0.0618
48 H25 2.4246 2.5821 0.8518 H 1 UNK 0.0711
@<TRIPOS>BOND
1 1 2 1
2 1 7 1
3 1 10 1
4 2 3 1
5 3 4 ar
6 3 8 ar
7 4 5 ar
8 4 9 ar
9 5 11 ar
10 5 13 ar
11 6 14 1
12 6 15 1
13 6 16 1
14 6 20 1
15 7 17 1
16 8 12 ar
17 9 18 ar
18 11 12 ar
19 13 19 ar
20 17 21 2
21 18 19 ar
22 20 22 3
23 21 22 1
24 1 23 1
25 2 24 1
26 2 25 1
27 7 26 1
28 7 27 1
29 8 28 1
30 9 29 1
31 10 30 1
32 10 31 1
33 10 32 1
34 11 33 1
35 12 34 1
36 13 35 1
37 14 36 1
38 14 37 1
39 14 38 1
40 15 39 1
41 15 40 1
42 15 41 1
43 16 42 1
44 16 43 1
45 16 44 1
46 17 45 1
47 18 46 1
48 19 47 1
49 21 48 1
@<TRIPOS>MOLECULE
FDBD00718
54 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.3351 -1.3307 0.2026 O.3 1 UNK -0.3912
2 O1 -5.4076 0.4855 0.7915 O.2 1 UNK -0.2971
3 C 0.0071 -0.3393 0.2026 C.3 1 UNK -0.0322
4 C1 0.9145 0.8658 -0.2095 C.3 1 UNK -0.0343
5 C2 2.2979 0.6742 0.4210 C.3 1 UNK -0.0301
6 C3 -1.4563 -0.1959 -0.3641 C.3 1 UNK -0.0251
7 C4 2.9832 -0.6292 -0.0338 C.3 1 UNK -0.0030
8 C5 -2.0175 1.1771 0.1281 C.3 1 UNK -0.0287
9 C6 0.6814 -1.7051 -0.0981 C.3 1 UNK -0.0489
10 C7 2.1223 -1.8088 0.4351 C.3 1 UNK -0.0447
11 C8 0.2876 2.2017 0.2115 C.3 1 UNK -0.0494
12 C9 3.3710 1.7370 0.1987 C.3 1 UNK -0.0470
13 C10 4.3260 -0.4769 0.7063 C.3 1 UNK 0.0609
14 C11 -1.1408 2.3586 -0.3019 C.3 1 UNK -0.0491
15 C12 -2.3756 -1.3075 0.2235 C.3 1 UNK -0.0378
16 C13 4.6890 1.0092 0.5198 C.3 1 UNK -0.0261
17 C14 -3.4769 1.4069 -0.2698 C.3 1 UNK 0.0094
18 C15 -1.4620 -0.3093 -1.9089 C.3 1 UNK -0.0590
19 C16 3.2196 -0.7371 -1.5620 C.3 1 UNK -0.0569
20 C17 -3.8649 -1.1413 -0.1198 C.3 1 UNK 0.0152
21 C18 -4.3370 0.2655 0.2253 C.2 1 UNK 0.1365
22 C19 -4.6960 -2.2005 0.6022 C.3 1 UNK -0.0557
23 H 5.0732 -2.2550 0.3367 H 1 UNK 0.2098
24 H1 -0.1048 -0.3158 1.2665 H 1 UNK 0.0309
25 H2 1.0110 0.8940 -1.2748 H 1 UNK 0.0306
26 H3 2.0026 0.7037 1.4490 H 1 UNK 0.0310
27 H4 -1.9891 1.1241 1.1964 H 1 UNK 0.0310
28 H5 0.7016 -1.8468 -1.1585 H 1 UNK 0.0268
29 H6 0.1062 -2.4569 0.4007 H 1 UNK 0.0268
30 H7 2.0971 -1.8169 1.5048 H 1 UNK 0.0271
31 H8 2.5555 -2.7110 0.0566 H 1 UNK 0.0271
32 H9 0.8834 2.9998 -0.1796 H 1 UNK 0.0268
33 H10 0.2555 2.2256 1.2808 H 1 UNK 0.0268
34 H11 3.2253 2.5679 0.8569 H 1 UNK 0.0269
35 H12 3.3535 2.1384 -0.7930 H 1 UNK 0.0269
36 H13 4.2428 -0.7583 1.7353 H 1 UNK 0.0599
37 H14 -1.5559 3.2627 0.0920 H 1 UNK 0.0268
38 H15 -1.1149 2.3897 -1.3711 H 1 UNK 0.0268
39 H16 -2.2739 -1.2986 1.2886 H 1 UNK 0.0277
40 H17 -2.0603 -2.2308 -0.2157 H 1 UNK 0.0277
41 H18 5.1198 1.4011 1.4174 H 1 UNK 0.0290
42 H19 5.4068 1.1397 -0.2629 H 1 UNK 0.0290
43 H20 -3.5478 1.4668 -1.3358 H 1 UNK 0.0344
44 H21 -3.8200 2.3200 0.1700 H 1 UNK 0.0344
45 H22 -0.8332 0.4501 -2.3246 H 1 UNK 0.0235
46 H23 -2.4606 -0.1837 -2.2721 H 1 UNK 0.0235
47 H24 -1.0961 -1.2726 -2.1972 H 1 UNK 0.0235
48 H25 2.2794 -0.8422 -2.0618 H 1 UNK 0.0236
49 H26 3.8309 -1.5905 -1.7690 H 1 UNK 0.0236
50 H27 3.7117 0.1470 -1.9101 H 1 UNK 0.0236
51 H28 -3.9960 -1.2805 -1.1726 H 1 UNK 0.0375
52 H29 -4.5824 -2.0833 1.6597 H 1 UNK 0.0236
53 H30 -4.3609 -3.1748 0.3133 H 1 UNK 0.0236
54 H31 -5.7268 -2.0853 0.3393 H 1 UNK 0.0236
@<TRIPOS>BOND
1 1 13 1
2 2 21 2
3 3 4 1
4 3 6 1
5 3 9 1
6 4 5 1
7 4 11 1
8 5 7 1
9 5 12 1
10 6 8 1
11 6 15 1
12 6 18 1
13 7 10 1
14 7 13 1
15 7 19 1
16 8 14 1
17 8 17 1
18 9 10 1
19 11 14 1
20 12 16 1
21 13 16 1
22 15 20 1
23 17 21 1
24 20 21 1
25 20 22 1
26 1 23 1
27 3 24 1
28 4 25 1
29 5 26 1
30 8 27 1
31 9 28 1
32 9 29 1
33 10 30 1
34 10 31 1
35 11 32 1
36 11 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 14 37 1
41 14 38 1
42 15 39 1
43 15 40 1
44 16 41 1
45 16 42 1
46 17 43 1
47 17 44 1
48 18 45 1
49 18 46 1
50 18 47 1
51 19 48 1
52 19 49 1
53 19 50 1
54 20 51 1
55 22 52 1
56 22 53 1
57 22 54 1
@<TRIPOS>MOLECULE
FDBD00719
20 19 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.1897 -1.9466 0.0341 S.3 1 UNK -0.1660
2 O -1.9101 -1.2349 0.6403 O.co2 1 UNK -0.5441
3 O1 -2.0634 0.4015 -0.9196 O.co2 1 UNK -0.5441
4 N -0.2653 1.8866 0.5862 N.4 1 UNK 0.2259
5 C 1.1162 -0.1039 -0.0721 C.3 1 UNK 0.0559
6 C1 -0.1714 0.4205 0.6283 C.3 1 UNK 0.0301
7 C2 1.1958 0.2675 -1.5619 C.3 1 UNK -0.0454
8 C3 2.3773 0.4183 0.6430 C.3 1 UNK -0.0454
9 C4 -1.4689 -0.1089 0.0219 C.2 1 UNK 0.0907
10 H 0.1002 -2.4799 -0.5809 H 1 UNK 0.1024
11 H1 0.5822 2.2931 0.9824 H 1 UNK 0.2001
12 H2 -1.0739 2.1912 1.1281 H 1 UNK 0.2001
13 H3 -0.3693 2.1930 -0.3811 H 1 UNK 0.2001
14 H4 -0.0723 0.0609 1.6312 H 1 UNK 0.0928
15 H5 0.3231 -0.0918 -2.0662 H 1 UNK 0.0245
16 H6 2.0668 -0.1786 -1.9946 H 1 UNK 0.0245
17 H7 1.2528 1.3313 -1.6617 H 1 UNK 0.0245
18 H8 2.3298 0.1638 1.6812 H 1 UNK 0.0245
19 H9 2.4319 1.4818 0.5386 H 1 UNK 0.0245
20 H10 3.2459 -0.0281 0.2057 H 1 UNK 0.0245
@<TRIPOS>BOND
1 1 5 1
2 2 9 ar
3 3 9 ar
4 4 6 1
5 5 6 1
6 5 7 1
7 5 8 1
8 6 9 1
9 1 10 1
10 4 11 1
11 4 12 1
12 4 13 1
13 6 14 1
14 7 15 1
15 7 16 1
16 7 17 1
17 8 18 1
18 8 19 1
19 8 20 1
@<TRIPOS>MOLECULE
FDBD00720
54 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.0274 0.1722 1.9903 O.3 1 UNK -0.3804
2 O1 -0.0901 -1.8096 -1.6992 O.3 1 UNK -0.3914
3 O2 5.1329 0.3014 -0.7019 O.2 1 UNK -0.2919
4 O3 6.0132 -1.9690 0.4336 O.3 1 UNK -0.3874
5 O4 -6.1048 -0.4832 1.6541 O.2 1 UNK -0.2879
6 C 1.8945 0.0399 -0.1886 C.3 1 UNK 0.0091
7 C1 0.9244 1.1740 0.2105 C.3 1 UNK -0.0292
8 C2 -0.4500 1.0744 -0.4680 C.3 1 UNK -0.0311
9 C3 -1.1171 -0.2860 -0.0586 C.3 1 UNK 0.0007
10 C4 3.1510 0.4892 0.6069 C.3 1 UNK 0.1315
11 C5 1.2544 -1.2923 0.2504 C.3 1 UNK -0.0178
12 C6 1.7563 2.4381 0.0110 C.3 1 UNK -0.0463
13 C7 -0.1685 -1.4997 -0.3150 C.3 1 UNK 0.0600
14 C8 -2.5869 -0.4234 -0.6228 C.3 1 UNK 0.0131
15 C9 3.1815 2.0247 0.4331 C.3 1 UNK -0.0162
16 C10 -1.3340 2.2699 -0.0695 C.3 1 UNK -0.0458
17 C11 2.2214 0.0186 -1.7077 C.3 1 UNK -0.0562
18 C12 -2.7516 2.1490 -0.6146 C.3 1 UNK -0.0302
19 C13 -3.3577 0.8325 -0.2011 C.2 1 UNK -0.0559
20 C14 4.4273 -0.1749 0.1859 C.2 1 UNK 0.1902
21 C15 -2.6617 -0.5393 -2.1620 C.3 1 UNK -0.0520
22 C16 -3.2413 -1.6815 -0.0704 C.2 1 UNK -0.0701
23 C17 -4.4824 0.8070 0.5311 C.2 1 UNK -0.0149
24 C18 4.7892 -1.4531 0.9123 C.3 1 UNK 0.1052
25 C19 -4.3599 -1.7135 0.6604 C.2 1 UNK -0.0180
26 C20 -5.0676 -0.4655 0.9999 C.2 1 UNK 0.1787
27 H 2.2159 0.5706 2.3420 H 1 UNK 0.2108
28 H1 -0.9840 -1.9395 -2.0526 H 1 UNK 0.2098
29 H2 6.2280 -2.7862 0.9099 H 1 UNK 0.2100
30 H3 0.5849 1.1383 1.2246 H 1 UNK 0.0310
31 H4 -0.3344 1.1024 -1.5314 H 1 UNK 0.0308
32 H5 -1.2561 -0.2896 1.0023 H 1 UNK 0.0340
33 H6 1.2013 -1.3082 1.3190 H 1 UNK 0.0297
34 H7 1.8671 -2.0811 -0.1335 H 1 UNK 0.0297
35 H8 1.3931 3.2327 0.6288 H 1 UNK 0.0269
36 H9 1.7160 2.8004 -0.9950 H 1 UNK 0.0269
37 H10 -0.6057 -2.3220 0.2119 H 1 UNK 0.0596
38 H11 3.8866 2.2985 -0.3237 H 1 UNK 0.0297
39 H12 3.4778 2.5138 1.3375 H 1 UNK 0.0297
40 H13 -0.8934 3.1664 -0.4530 H 1 UNK 0.0271
41 H14 -1.3950 2.2898 0.9986 H 1 UNK 0.0271
42 H15 2.6639 0.9509 -1.9904 H 1 UNK 0.0236
43 H16 1.3201 -0.1317 -2.2644 H 1 UNK 0.0236
44 H17 2.9053 -0.7780 -1.9142 H 1 UNK 0.0236
45 H18 -2.7256 2.2062 -1.6828 H 1 UNK 0.0310
46 H19 -3.3464 2.9463 -0.2205 H 1 UNK 0.0310
47 H20 -2.2131 0.3243 -2.6069 H 1 UNK 0.0241
48 H21 -3.6857 -0.6056 -2.4653 H 1 UNK 0.0241
49 H22 -2.1381 -1.4168 -2.4795 H 1 UNK 0.0241
50 H23 -2.7841 -2.5834 -0.2769 H 1 UNK 0.0582
51 H24 -4.9483 1.6958 0.7717 H 1 UNK 0.0655
52 H25 4.8792 -1.2491 1.9588 H 1 UNK 0.0637
53 H26 4.0198 -2.1765 0.7402 H 1 UNK 0.0637
54 H27 -4.7310 -2.6185 0.9895 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 10 1
2 2 13 1
3 3 20 2
4 4 24 1
5 5 26 2
6 6 7 1
7 6 10 1
8 6 11 1
9 6 17 1
10 7 8 1
11 7 12 1
12 8 9 1
13 8 16 1
14 9 13 1
15 9 14 1
16 10 15 1
17 10 20 1
18 11 13 1
19 12 15 1
20 14 19 1
21 14 21 1
22 14 22 1
23 16 18 1
24 18 19 1
25 19 23 2
26 20 24 1
27 22 25 2
28 23 26 1
29 25 26 1
30 1 27 1
31 2 28 1
32 4 29 1
33 7 30 1
34 8 31 1
35 9 32 1
36 11 33 1
37 11 34 1
38 12 35 1
39 12 36 1
40 13 37 1
41 15 38 1
42 15 39 1
43 16 40 1
44 16 41 1
45 17 42 1
46 17 43 1
47 17 44 1
48 18 45 1
49 18 46 1
50 21 47 1
51 21 48 1
52 21 49 1
53 22 50 1
54 23 51 1
55 24 52 1
56 24 53 1
57 25 54 1
@<TRIPOS>MOLECULE
FDBD00721
25 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -1.4539 0.5010 -2.1801 F 1 UNK -0.2048
2 F1 -5.4044 -0.6384 0.1568 F 1 UNK -0.2054
3 O 4.1226 1.3300 0.2247 O.3 1 UNK -0.5061
4 O1 2.8226 -2.5466 0.3592 O.co2 1 UNK -0.5445
5 O2 4.4152 -1.2710 -0.6421 O.co2 1 UNK -0.5445
6 C 0.0587 0.4773 0.1874 C.ar 1 UNK -0.0143
7 C1 -1.3588 0.1880 0.1756 C.ar 1 UNK 0.0175
8 C2 0.9831 -0.5552 0.0292 C.ar 1 UNK -0.0416
9 C3 0.5008 1.7893 0.3572 C.ar 1 UNK -0.0505
10 C4 2.3497 -0.2756 0.0409 C.ar 1 UNK 0.0393
11 C5 -2.0693 0.2103 -1.0246 C.ar 1 UNK 0.1338
12 C6 -2.0148 -0.1137 1.3691 C.ar 1 UNK -0.0486
13 C7 2.7917 1.0363 0.2106 C.ar 1 UNK 0.1257
14 C8 1.8673 2.0688 0.3687 C.ar 1 UNK -0.0190
15 C9 -3.4358 -0.0690 -1.0312 C.ar 1 UNK 0.0094
16 C10 -3.3813 -0.3929 1.3623 C.ar 1 UNK -0.0257
17 C11 -4.0919 -0.3705 0.1622 C.ar 1 UNK 0.1262
18 C12 3.2985 -1.3679 -0.1258 C.2 1 UNK 0.0752
19 H 4.7544 0.6461 0.1196 H 1 UNK 0.2922
20 H1 0.6560 -1.5259 -0.0965 H 1 UNK 0.0631
21 H2 -0.1831 2.5532 0.4743 H 1 UNK 0.0625
22 H3 -1.4891 -0.1303 2.2570 H 1 UNK 0.0625
23 H4 2.1944 3.0395 0.4942 H 1 UNK 0.0654
24 H5 -3.9615 -0.0526 -1.9191 H 1 UNK 0.0675
25 H6 -3.8667 -0.6161 2.2452 H 1 UNK 0.0646
@<TRIPOS>BOND
1 1 11 1
2 2 17 1
3 3 13 1
4 4 18 ar
5 5 18 ar
6 6 7 1
7 6 8 ar
8 6 9 ar
9 7 11 ar
10 7 12 ar
11 8 10 ar
12 9 14 ar
13 10 13 ar
14 10 18 1
15 11 15 ar
16 12 16 ar
17 13 14 ar
18 15 17 ar
19 16 17 ar
20 3 19 1
21 8 20 1
22 9 21 1
23 12 22 1
24 14 23 1
25 15 24 1
26 16 25 1
@<TRIPOS>MOLECULE
FDBD00722
69 72 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 3.3991 -1.2104 2.0977 S.O2 1 UNK 0.0612
2 O 2.9534 -0.3962 3.2080 O.2 1 UNK -0.1528
3 O1 4.0540 -2.4817 2.3209 O.2 1 UNK -0.1528
4 O2 -1.2287 -2.1681 -1.4331 O.3 1 UNK -0.4914
5 O3 -1.7359 3.5476 0.8661 O.2 1 UNK -0.2602
6 N 4.3740 -0.2573 1.0613 N.3 1 UNK -0.1665
7 N1 5.4451 1.1637 -1.1974 N.4 1 UNK 0.2369
8 N2 -3.5499 0.5828 0.0231 N.ar 1 UNK 0.0879
9 N3 -2.5562 -0.3399 -0.0244 N.ar 1 UNK 0.0388
10 N4 -0.9989 1.3934 0.5450 N.ar 1 UNK -0.2585
11 N5 -5.5219 1.5792 -0.0529 N.ar 1 UNK -0.2985
12 C 5.0153 -0.9888 -0.0679 C.3 1 UNK 0.0608
13 C1 3.7624 1.0225 0.6032 C.3 1 UNK 0.0608
14 C2 6.0564 -0.0895 -0.7327 C.3 1 UNK -0.0171
15 C3 4.8277 1.8832 -0.0743 C.3 1 UNK -0.0171
16 C4 6.4393 2.0048 -1.8627 C.3 1 UNK -0.0347
17 C5 2.0115 -1.4916 1.0432 C.ar 1 UNK 0.1065
18 C6 5.8013 3.2579 -2.4383 C.3 1 UNK -0.0245
19 C7 0.9521 -0.5990 1.0633 C.ar 1 UNK -0.0165
20 C8 2.0046 -2.6005 0.2126 C.ar 1 UNK -0.0318
21 C9 -0.1443 -0.8214 0.2301 C.ar 1 UNK 0.1144
22 C10 -0.1666 -1.9336 -0.6117 C.ar 1 UNK 0.1358
23 C11 -1.2878 0.1476 0.2546 C.ar 1 UNK 0.3562
24 C12 0.9080 -2.8231 -0.6205 C.ar 1 UNK -0.0172
25 C13 -4.8868 0.4347 -0.1936 C.ar 1 UNK 0.3286
26 C14 -3.3065 1.8929 0.3189 C.ar 1 UNK 0.3630
27 C15 -5.4979 -0.8643 -0.5393 C.3 1 UNK 0.0565
28 C16 -4.5440 2.4935 0.2663 C.ar 1 UNK 0.1019
29 C17 -1.9791 2.3758 0.6006 C.ar 1 UNK 0.3336
30 C18 -5.9362 -1.6628 0.7048 C.3 1 UNK -0.0446
31 C19 -4.8967 3.9030 0.4991 C.3 1 UNK -0.0175
32 C20 -6.5995 -2.9830 0.3457 C.3 1 UNK -0.0647
33 C21 -0.9662 -2.2130 -2.8339 C.3 1 UNK 0.0868
34 C22 -2.2013 -1.7583 -3.5819 C.3 1 UNK -0.0307
35 H 4.7156 0.9348 -1.8725 H 1 UNK 0.2034
36 H1 -2.7231 -1.2857 -0.2409 H 1 UNK 0.5412
37 H2 -0.0632 1.6386 0.7283 H 1 UNK 0.1749
38 H3 -6.4870 1.7451 -0.1541 H 1 UNK 0.1712
39 H4 4.2697 -1.2616 -0.7852 H 1 UNK 0.0497
40 H5 5.4924 -1.8712 0.3044 H 1 UNK 0.0497
41 H6 3.3620 1.5478 1.4451 H 1 UNK 0.0497
42 H7 2.9775 0.8132 -0.0932 H 1 UNK 0.0497
43 H8 6.8266 0.1373 -0.0254 H 1 UNK 0.0828
44 H9 6.4650 -0.6048 -1.5768 H 1 UNK 0.0828
45 H10 4.3732 2.7802 -0.4400 H 1 UNK 0.0828
46 H11 5.5873 2.1153 0.6427 H 1 UNK 0.0828
47 H12 6.8930 1.4481 -2.6559 H 1 UNK 0.0812
48 H13 7.1725 2.2985 -1.1409 H 1 UNK 0.0812
49 H14 5.0642 2.9821 -3.1632 H 1 UNK 0.0281
50 H15 6.5535 3.8588 -2.9053 H 1 UNK 0.0281
51 H16 5.3370 3.8153 -1.6518 H 1 UNK 0.0281
52 H17 0.9739 0.2220 1.6883 H 1 UNK 0.0647
53 H18 2.8025 -3.2551 0.2102 H 1 UNK 0.0638
54 H19 0.8917 -3.6458 -1.2433 H 1 UNK 0.0655
55 H20 -4.7836 -1.4447 -1.0850 H 1 UNK 0.0391
56 H21 -6.3730 -0.6660 -1.1222 H 1 UNK 0.0391
57 H22 -6.6300 -1.0715 1.2651 H 1 UNK 0.0268
58 H23 -5.0581 -1.8846 1.2746 H 1 UNK 0.0268
59 H24 -5.9520 4.0314 0.3774 H 1 UNK 0.0294
60 H25 -4.3788 4.5211 -0.2042 H 1 UNK 0.0294
61 H26 -4.6158 4.1814 1.4933 H 1 UNK 0.0294
62 H27 -7.4837 -2.7939 -0.2264 H 1 UNK 0.0230
63 H28 -6.8597 -3.5068 1.2417 H 1 UNK 0.0230
64 H29 -5.9219 -3.5774 -0.2309 H 1 UNK 0.0230
65 H30 -0.7213 -3.2142 -3.1210 H 1 UNK 0.0694
66 H31 -0.1443 -1.5693 -3.0684 H 1 UNK 0.0694
67 H32 -3.0203 -2.4047 -3.3444 H 1 UNK 0.0262
68 H33 -2.0135 -1.7926 -4.6347 H 1 UNK 0.0262
69 H34 -2.4431 -0.7562 -3.2953 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 6 1
4 1 17 1
5 4 22 1
6 4 33 1
7 5 29 2
8 6 12 1
9 6 13 1
10 7 14 1
11 7 15 1
12 7 16 1
13 8 9 ar
14 8 25 ar
15 8 26 ar
16 9 23 ar
17 10 23 ar
18 10 29 ar
19 11 25 ar
20 11 28 ar
21 12 14 1
22 13 15 1
23 16 18 1
24 17 19 ar
25 17 20 ar
26 19 21 ar
27 20 24 ar
28 21 22 ar
29 21 23 1
30 22 24 ar
31 25 27 1
32 26 28 ar
33 26 29 ar
34 27 30 1
35 28 31 1
36 30 32 1
37 33 34 1
38 7 35 1
39 9 36 1
40 10 37 1
41 11 38 1
42 12 39 1
43 12 40 1
44 13 41 1
45 13 42 1
46 14 43 1
47 14 44 1
48 15 45 1
49 15 46 1
50 16 47 1
51 16 48 1
52 18 49 1
53 18 50 1
54 18 51 1
55 19 52 1
56 20 53 1
57 24 54 1
58 27 55 1
59 27 56 1
60 30 57 1
61 30 58 1
62 31 59 1
63 31 60 1
64 31 61 1
65 32 62 1
66 32 63 1
67 32 64 1
68 33 65 1
69 33 66 1
70 34 67 1
71 34 68 1
72 34 69 1
@<TRIPOS>MOLECULE
FDBD00723
45 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.3766 2.2916 -1.0988 S.3 1 UNK -0.1493
2 O 2.5877 0.3402 0.6973 O.2 1 UNK -0.4584
3 O1 -4.3511 -2.2879 1.1144 O.2 1 UNK -0.3964
4 O2 -6.0019 -0.8671 1.4418 O.2 1 UNK -0.1303
5 N 4.1451 -2.2203 -0.4347 N.4 1 UNK 0.2364
6 N1 -2.5082 1.0472 -0.7266 N.pl3 1 UNK -0.2364
7 N2 -3.6287 -1.0136 -1.2995 N.pl3 1 UNK -0.2399
8 N3 -4.8285 -1.1440 1.1515 N.4 1 UNK 0.0062
9 C 4.1950 -1.4422 0.8147 C.3 1 UNK 0.0268
10 C1 3.8946 -0.0197 0.5996 C.ar 1 UNK 0.1496
11 C2 2.5348 1.6782 0.4665 C.ar 1 UNK 0.1153
12 C3 1.1733 2.3087 0.5229 C.3 1 UNK 0.0519
13 C4 4.6765 1.0739 0.3093 C.ar 1 UNK -0.0151
14 C5 3.7936 2.1765 0.2227 C.ar 1 UNK -0.0194
15 C6 -1.1814 3.1069 -0.6323 C.3 1 UNK 0.0301
16 C7 -2.1294 2.1674 0.1026 C.3 1 UNK 0.0869
17 C8 2.7614 -2.5334 -0.7748 C.3 1 UNK -0.0429
18 C9 4.9349 -3.4392 -0.2975 C.3 1 UNK -0.0429
19 C10 -3.3669 0.0037 -0.3747 C.2 1 UNK 0.2783
20 C11 -3.9622 -0.0649 0.8358 C.2 1 UNK 0.1692
21 C12 -3.1151 -1.1621 -2.6403 C.3 1 UNK 0.0670
22 H -4.8901 -3.0273 1.3162 H 1 UNK 0.3292
23 H1 4.5431 -1.6638 -1.1912 H 1 UNK 0.2032
24 H2 -2.1219 1.0161 -1.6316 H 1 UNK 0.2911
25 H3 -4.2434 -1.7202 -0.9959 H 1 UNK 0.2908
26 H4 5.1759 -1.5270 1.2337 H 1 UNK 0.0898
27 H5 3.4517 -1.8369 1.4755 H 1 UNK 0.0898
28 H6 0.5656 1.7652 1.2159 H 1 UNK 0.0456
29 H7 1.2841 3.3262 0.8349 H 1 UNK 0.0456
30 H8 5.7004 1.0877 0.1806 H 1 UNK 0.0654
31 H9 4.0437 3.1566 0.0180 H 1 UNK 0.0652
32 H10 -1.6649 3.4582 -1.5198 H 1 UNK 0.0413
33 H11 -0.9430 3.9137 0.0289 H 1 UNK 0.0413
34 H12 -1.6435 1.8007 0.9826 H 1 UNK 0.0732
35 H13 -3.0142 2.7127 0.3570 H 1 UNK 0.0732
36 H14 2.3252 -3.1180 0.0080 H 1 UNK 0.0778
37 H15 2.7356 -3.0870 -1.6901 H 1 UNK 0.0778
38 H16 2.2085 -1.6248 -0.8918 H 1 UNK 0.0778
39 H17 4.5325 -4.0379 0.4928 H 1 UNK 0.0778
40 H18 5.9488 -3.1836 -0.0704 H 1 UNK 0.0778
41 H19 4.9027 -3.9901 -1.2142 H 1 UNK 0.0778
42 H20 -3.7859 0.6724 1.5360 H 1 UNK 0.0959
43 H21 -2.4620 -0.3447 -2.8646 H 1 UNK 0.0687
44 H22 -3.9288 -1.1696 -3.3351 H 1 UNK 0.0687
45 H23 -2.5738 -2.0820 -2.7150 H 1 UNK 0.0687
@<TRIPOS>BOND
1 1 12 1
2 1 15 1
3 2 10 ar
4 2 11 ar
5 3 8 1
6 4 8 2
7 5 9 1
8 5 17 1
9 5 18 1
10 6 16 1
11 6 19 1
12 7 19 1
13 7 21 1
14 8 20 1
15 9 10 1
16 10 13 ar
17 11 12 1
18 11 14 ar
19 13 14 ar
20 15 16 1
21 19 20 2
22 3 22 1
23 5 23 1
24 6 24 1
25 7 25 1
26 9 26 1
27 9 27 1
28 12 28 1
29 12 29 1
30 13 30 1
31 14 31 1
32 15 32 1
33 15 33 1
34 16 34 1
35 16 35 1
36 17 36 1
37 17 37 1
38 17 38 1
39 18 39 1
40 18 40 1
41 18 41 1
42 20 42 1
43 21 43 1
44 21 44 1
45 21 45 1
@<TRIPOS>MOLECULE
FDBD00724
126 129 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 11.4133 -6.5615 -0.4947 C.2 1 UNK -0.0360
2 C1 11.4522 -5.3172 -0.0124 C.2 1 UNK -0.0784
3 C2 10.4537 -4.2783 -0.4304 C.3 1 UNK -0.0200
4 C3 11.1118 -2.8850 -0.4173 C.3 1 UNK -0.0443
5 C4 10.0733 -1.8190 -0.8207 C.3 1 UNK -0.0239
6 C5 8.8814 -1.8512 0.1571 C.3 1 UNK 0.0813
7 C6 8.2251 -3.2467 0.1386 C.3 1 UNK 0.0847
8 C7 9.2678 -4.3057 0.5522 C.3 1 UNK -0.0179
9 O 7.1142 -3.2631 1.0421 O.3 1 UNK -0.3772
10 O1 7.9238 -0.8631 -0.2308 O.3 1 UNK -0.3892
11 C8 6.4115 -4.5052 0.9369 C.3 1 UNK 0.0369
12 C9 12.4098 -7.5970 -0.0470 C.3 1 UNK 0.1288
13 C10 10.3759 -6.9975 -1.4910 C.3 1 UNK -0.0403
14 C11 13.4055 -7.8851 -1.1907 C.3 1 UNK 0.0236
15 C12 14.6239 -8.6687 -0.6637 C.3 1 UNK 0.0681
16 C13 15.6344 -8.9062 -1.8030 C.3 1 UNK 0.0328
17 C14 16.5476 -10.0555 -1.4849 C.2 1 UNK 0.1429
18 C15 15.9165 -11.4097 -1.3115 C.3 1 UNK 0.0393
19 C16 15.3506 -11.5209 0.0740 C.2 1 UNK -0.0746
20 C17 14.0398 -11.4720 0.3240 C.2 1 UNK -0.0756
21 C18 13.0241 -11.2975 -0.7676 C.3 1 UNK -0.0438
22 C19 13.5080 -11.5847 1.7239 C.3 1 UNK -0.0293
23 C20 14.4075 -12.4792 2.6011 C.3 1 UNK -0.0378
24 C21 14.1944 -12.1038 4.0787 C.3 1 UNK -0.0620
25 C22 14.0606 -13.9686 2.4059 C.3 1 UNK -0.0212
26 C23 14.4408 -14.4468 0.9888 C.3 1 UNK 0.0872
27 C24 13.1626 -14.9472 0.2853 C.3 1 UNK 0.1144
28 C25 13.4687 -15.4724 -1.1325 C.3 1 UNK 0.0874
29 C26 12.1382 -15.9089 -1.7756 C.3 1 UNK -0.0162
30 C27 11.1457 -14.7313 -1.7718 C.3 1 UNK 0.0206
31 C28 10.9988 -14.1499 -0.3446 C.3 1 UNK 0.2402
32 O2 12.2895 -13.8166 0.1863 O.3 1 UNK -0.3336
33 O3 14.3601 -16.5914 -1.0687 O.3 1 UNK -0.3771
34 O4 15.4262 -15.4824 1.0677 O.3 1 UNK -0.3771
35 C29 16.6595 -14.9490 1.5604 C.3 1 UNK 0.0369
36 C30 14.7545 -16.9830 -2.3878 C.3 1 UNK 0.0369
37 O5 10.3523 -15.0959 0.5138 O.3 1 UNK -0.3583
38 C31 10.1988 -12.8699 -0.3517 C.2 1 UNK 0.2760
39 C32 10.3049 -11.9243 0.7817 C.2 1 UNK 0.2883
40 N 9.8809 -10.6410 0.7085 N.am 1 UNK -0.2815
41 C33 9.2262 -10.1430 -0.4907 C.3 1 UNK 0.0159
42 C34 10.1052 -9.7732 1.8526 C.3 1 UNK 0.1233
43 C35 8.7503 -9.2517 2.3813 C.3 1 UNK -0.0238
44 C36 7.6449 -9.3212 1.3032 C.3 1 UNK -0.0494
45 C37 8.2139 -9.0437 -0.1049 C.3 1 UNK -0.0370
46 O6 10.8099 -12.3512 1.8082 O.2 1 UNK -0.2666
47 O7 9.4830 -12.6157 -1.3063 O.2 1 UNK -0.2814
48 C38 9.7894 -15.2254 -2.3120 C.3 1 UNK -0.0570
49 C39 10.9771 -8.6090 1.4634 C.2 1 UNK 0.3284
50 O8 10.9533 -7.5677 2.1022 O.2 1 UNK -0.2487
51 O9 11.7429 -8.7978 0.3788 O.3 1 UNK -0.4553
52 C40 12.7224 -8.6712 -2.3286 C.3 1 UNK -0.0564
53 O10 15.2563 -7.9482 0.3967 O.3 1 UNK -0.3910
54 O11 17.7518 -9.8853 -1.3844 O.2 1 UNK -0.2967
55 C41 16.9071 -12.5639 -1.5768 C.3 1 UNK -0.0220
56 C42 17.9021 -12.7220 -0.4609 C.2 1 UNK -0.0902
57 C43 19.2053 -12.5191 -0.6646 C.2 1 UNK -0.1026
58 H 12.1880 -5.0635 0.6653 H 1 UNK 0.0575
59 H1 10.1080 -4.4861 -1.4215 H 1 UNK 0.0344
60 H2 11.9263 -2.8693 -1.1111 H 1 UNK 0.0272
61 H3 11.4753 -2.6728 0.5664 H 1 UNK 0.0272
62 H4 9.7246 -2.0206 -1.8120 H 1 UNK 0.0291
63 H5 10.5300 -0.8519 -0.7877 H 1 UNK 0.0291
64 H6 9.2294 -1.6431 1.1473 H 1 UNK 0.0619
65 H7 7.8729 -3.4705 -0.8467 H 1 UNK 0.0622
66 H8 9.6193 -4.0919 1.5399 H 1 UNK 0.0297
67 H9 8.8148 -5.2749 0.5339 H 1 UNK 0.0297
68 H10 7.6091 -1.0527 -1.1285 H 1 UNK 0.2099
69 H11 5.5845 -4.5058 1.6159 H 1 UNK 0.0524
70 H12 7.0727 -5.3107 1.1795 H 1 UNK 0.0524
71 H13 6.0518 -4.6279 -0.0633 H 1 UNK 0.0524
72 H14 12.9540 -7.2192 0.7933 H 1 UNK 0.0785
73 H15 9.7353 -6.1725 -1.7230 H 1 UNK 0.0276
74 H16 9.7950 -7.7943 -1.0755 H 1 UNK 0.0276
75 H17 10.8589 -7.3361 -2.3837 H 1 UNK 0.0276
76 H18 13.7413 -6.9468 -1.5803 H 1 UNK 0.0362
77 H19 14.2855 -9.6127 -0.2905 H 1 UNK 0.0601
78 H20 16.2206 -8.0217 -1.9402 H 1 UNK 0.0367
79 H21 15.0919 -9.1400 -2.6952 H 1 UNK 0.0367
80 H22 15.1357 -11.4995 -2.0375 H 1 UNK 0.0423
81 H23 16.0013 -11.6401 0.8661 H 1 UNK 0.0579
82 H24 13.5232 -11.2300 -1.7117 H 1 UNK 0.0274
83 H25 12.4651 -10.4016 -0.5948 H 1 UNK 0.0274
84 H26 12.3601 -12.1365 -0.7744 H 1 UNK 0.0274
85 H27 12.5256 -12.0073 1.6894 H 1 UNK 0.0312
86 H28 13.4871 -10.6054 2.1545 H 1 UNK 0.0312
87 H29 15.4274 -12.3259 2.3161 H 1 UNK 0.0302
88 H30 13.1701 -12.2640 4.3432 H 1 UNK 0.0233
89 H31 14.4435 -11.0735 4.2244 H 1 UNK 0.0233
90 H32 14.8215 -12.7131 4.6955 H 1 UNK 0.0233
91 H33 13.0091 -14.1042 2.5500 H 1 UNK 0.0294
92 H34 14.6152 -14.5428 3.1184 H 1 UNK 0.0294
93 H35 14.8628 -13.6417 0.4244 H 1 UNK 0.0623
94 H36 12.7280 -15.7527 0.8394 H 1 UNK 0.0649
95 H37 13.9352 -14.7036 -1.7124 H 1 UNK 0.0623
96 H38 11.7249 -16.7236 -1.2185 H 1 UNK 0.0295
97 H39 12.3177 -16.2163 -2.7846 H 1 UNK 0.0295
98 H40 11.5110 -13.9467 -2.4009 H 1 UNK 0.0355
99 H41 17.3890 -15.7298 1.6158 H 1 UNK 0.0524
100 H42 16.5051 -14.5354 2.5351 H 1 UNK 0.0524
101 H43 17.0064 -14.1830 0.8987 H 1 UNK 0.0524
102 H44 15.4197 -17.8190 -2.3278 H 1 UNK 0.0524
103 H45 15.2507 -16.1662 -2.8690 H 1 UNK 0.0524
104 H46 13.8879 -17.2566 -2.9527 H 1 UNK 0.0524
105 H47 10.8599 -15.9224 0.5245 H 1 UNK 0.2132
106 H48 8.7127 -10.9462 -0.9765 H 1 UNK 0.0465
107 H49 9.9597 -9.7355 -1.1546 H 1 UNK 0.0465
108 H50 10.5982 -10.3332 2.6196 H 1 UNK 0.0616
109 H51 8.8683 -8.2342 2.6905 H 1 UNK 0.0288
110 H52 8.4534 -9.8723 3.2008 H 1 UNK 0.0288
111 H53 6.8950 -8.5912 1.5258 H 1 UNK 0.0266
112 H54 7.2288 -10.3070 1.3103 H 1 UNK 0.0266
113 H55 7.4135 -9.0339 -0.8150 H 1 UNK 0.0280
114 H56 8.7089 -8.0951 -0.1032 H 1 UNK 0.0280
115 H57 9.4205 -16.0104 -1.6854 H 1 UNK 0.0234
116 H58 9.9153 -15.5939 -3.3086 H 1 UNK 0.0234
117 H59 9.0908 -14.4149 -2.3170 H 1 UNK 0.0234
118 H60 12.3801 -9.6138 -1.9554 H 1 UNK 0.0234
119 H61 13.4235 -8.8344 -3.1202 H 1 UNK 0.0234
120 H62 11.8898 -8.1107 -2.6995 H 1 UNK 0.0234
121 H63 15.5658 -7.0907 0.0654 H 1 UNK 0.2098
122 H64 17.4360 -12.3629 -2.4850 H 1 UNK 0.0317
123 H65 16.3447 -13.4714 -1.6482 H 1 UNK 0.0317
124 H66 17.5717 -12.9921 0.4787 H 1 UNK 0.0567
125 H67 19.5453 -12.2488 -1.6007 H 1 UNK 0.0532
126 H68 19.8731 -12.6325 0.1140 H 1 UNK 0.0532
@<TRIPOS>BOND
1 1 2 2
2 1 13 1
3 2 3 1
4 3 4 1
5 3 8 1
6 4 5 1
7 5 6 1
8 6 7 1
9 6 10 1
10 7 8 1
11 7 9 1
12 9 11 1
13 1 12 1
14 12 14 1
15 12 51 1
16 14 15 1
17 14 52 1
18 15 16 1
19 15 53 1
20 16 17 1
21 17 18 1
22 17 54 2
23 18 19 1
24 18 55 1
25 19 20 2
26 20 21 1
27 20 22 1
28 22 23 1
29 23 24 1
30 23 25 1
31 25 26 1
32 26 27 1
33 26 34 1
34 27 28 1
35 27 32 1
36 28 29 1
37 28 33 1
38 29 30 1
39 30 31 1
40 30 48 1
41 31 32 1
42 31 37 1
43 31 38 1
44 33 36 1
45 34 35 1
46 38 39 1
47 38 47 2
48 39 40 am
49 39 46 2
50 40 41 1
51 41 45 1
52 40 42 1
53 42 43 1
54 42 49 1
55 43 44 1
56 44 45 1
57 49 50 2
58 49 51 1
59 55 56 1
60 56 57 2
61 2 58 1
62 3 59 1
63 4 60 1
64 4 61 1
65 5 62 1
66 5 63 1
67 6 64 1
68 7 65 1
69 8 66 1
70 8 67 1
71 10 68 1
72 11 69 1
73 11 70 1
74 11 71 1
75 12 72 1
76 13 73 1
77 13 74 1
78 13 75 1
79 14 76 1
80 15 77 1
81 16 78 1
82 16 79 1
83 18 80 1
84 19 81 1
85 21 82 1
86 21 83 1
87 21 84 1
88 22 85 1
89 22 86 1
90 23 87 1
91 24 88 1
92 24 89 1
93 24 90 1
94 25 91 1
95 25 92 1
96 26 93 1
97 27 94 1
98 28 95 1
99 29 96 1
100 29 97 1
101 30 98 1
102 35 99 1
103 35 100 1
104 35 101 1
105 36 102 1
106 36 103 1
107 36 104 1
108 37 105 1
109 41 106 1
110 41 107 1
111 42 108 1
112 43 109 1
113 43 110 1
114 44 111 1
115 44 112 1
116 45 113 1
117 45 114 1
118 48 115 1
119 48 116 1
120 48 117 1
121 52 118 1
122 52 119 1
123 52 120 1
124 53 121 1
125 55 122 1
126 55 123 1
127 56 124 1
128 57 125 1
129 57 126 1
@<TRIPOS>MOLECULE
FDBD00725
40 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -0.6841 0.1942 0.1886 N.4 1 UNK 0.2385
2 C 0.6827 0.4002 -0.2992 C.3 1 UNK -0.0196
3 C1 1.6712 0.2720 0.8742 C.3 1 UNK 0.0153
4 C2 -1.6255 0.1805 -0.9291 C.3 1 UNK -0.0059
5 C3 0.7508 1.7692 -0.9761 C.3 1 UNK -0.0213
6 C4 3.0822 -0.0502 0.4439 C.ar 1 UNK -0.0421
7 C5 -1.0425 1.2351 1.1496 C.3 1 UNK -0.0425
8 C6 -3.0351 -0.0857 -0.4718 C.ar 1 UNK -0.0029
9 C7 3.4708 -1.3753 0.3279 C.ar 1 UNK -0.0584
10 C8 3.9625 0.9851 0.1722 C.ar 1 UNK -0.0584
11 C9 -3.4949 -1.3933 -0.4008 C.ar 1 UNK -0.0535
12 C10 -3.8548 0.9801 -0.1276 C.ar 1 UNK -0.0535
13 C11 4.7741 -1.6731 -0.0699 C.ar 1 UNK -0.0615
14 C12 5.2658 0.6871 -0.2257 C.ar 1 UNK -0.0615
15 C13 -4.8007 -1.6402 0.0228 C.ar 1 UNK -0.0613
16 C14 -5.1606 0.7332 0.2962 C.ar 1 UNK -0.0613
17 C15 5.6715 -0.6420 -0.3467 C.ar 1 UNK -0.0617
18 C16 -5.6335 -0.5770 0.3715 C.ar 1 UNK -0.0617
19 H -0.7302 -0.7092 0.6599 H 1 UNK 0.2037
20 H1 0.9545 -0.3423 -1.0201 H 1 UNK 0.0852
21 H2 1.3285 -0.5081 1.5214 H 1 UNK 0.0368
22 H3 1.7020 1.2230 1.3637 H 1 UNK 0.0368
23 H4 -1.3345 -0.5854 -1.6173 H 1 UNK 0.0867
24 H5 -1.6036 1.1443 -1.3933 H 1 UNK 0.0867
25 H6 0.4822 2.5289 -0.2721 H 1 UNK 0.0284
26 H7 0.0716 1.7926 -1.8026 H 1 UNK 0.0284
27 H8 1.7462 1.9443 -1.3274 H 1 UNK 0.0284
28 H9 -0.9995 2.1916 0.6719 H 1 UNK 0.0778
29 H10 -0.3558 1.2149 1.9699 H 1 UNK 0.0778
30 H11 -2.0346 1.0610 1.5106 H 1 UNK 0.0778
31 H12 2.8025 -2.1343 0.5338 H 1 UNK 0.0620
32 H13 3.6569 1.9666 0.2633 H 1 UNK 0.0620
33 H14 -2.8753 -2.1770 -0.6595 H 1 UNK 0.0622
34 H15 -3.5009 1.9478 -0.1848 H 1 UNK 0.0622
35 H16 5.0743 -2.6564 -0.1594 H 1 UNK 0.0618
36 H17 5.9299 1.4500 -0.4306 H 1 UNK 0.0618
37 H18 -5.1507 -2.6095 0.0782 H 1 UNK 0.0618
38 H19 -5.7768 1.5198 0.5540 H 1 UNK 0.0618
39 H20 6.6358 -0.8624 -0.6411 H 1 UNK 0.0618
40 H21 -6.5995 -0.7597 0.6852 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 2 1
2 1 4 1
3 1 7 1
4 2 3 1
5 2 5 1
6 3 6 1
7 4 8 1
8 6 9 ar
9 6 10 ar
10 8 11 ar
11 8 12 ar
12 9 13 ar
13 10 14 ar
14 11 15 ar
15 12 16 ar
16 13 17 ar
17 14 17 ar
18 15 18 ar
19 16 18 ar
20 1 19 1
21 2 20 1
22 3 21 1
23 3 22 1
24 4 23 1
25 4 24 1
26 5 25 1
27 5 26 1
28 5 27 1
29 7 28 1
30 7 29 1
31 7 30 1
32 9 31 1
33 10 32 1
34 11 33 1
35 12 34 1
36 13 35 1
37 14 36 1
38 15 37 1
39 16 38 1
40 17 39 1
41 18 40 1
@<TRIPOS>MOLECULE
FDBD00726
42 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.1762 -0.2458 -1.3330 O.3 1 UNK -0.4889
2 O1 1.8401 -1.6765 -2.6056 O.3 1 UNK -0.3831
3 N 2.9109 0.4746 0.2116 N.4 1 UNK 0.2307
4 C 2.1343 -0.4351 -1.9585 C.3 1 UNK 0.1285
5 C1 2.6220 -0.7392 -0.5400 C.3 1 UNK -0.0035
6 C2 3.3184 0.1589 1.5740 C.3 1 UNK -0.0283
7 C3 0.8831 0.4399 -1.9934 C.3 1 UNK 0.1204
8 C4 3.6601 1.4485 2.3135 C.3 1 UNK -0.0219
9 C5 2.2121 -0.6085 2.2926 C.3 1 UNK -0.0219
10 C6 -1.1092 0.5293 -0.6979 C.ar 1 UNK 0.1241
11 C7 -1.7733 0.0550 0.4290 C.ar 1 UNK -0.0020
12 C8 -1.4879 -1.3058 0.9732 C.3 1 UNK -0.0063
13 C9 -1.3835 1.7993 -1.1965 C.ar 1 UNK -0.0197
14 C10 -2.7210 0.8582 1.0636 C.ar 1 UNK -0.0548
15 C11 -2.3309 2.6026 -0.5618 C.ar 1 UNK -0.0583
16 C12 -2.9996 2.1320 0.5681 C.ar 1 UNK -0.0613
17 C13 -2.3679 -2.3736 0.3785 C.2 1 UNK -0.0867
18 C14 -3.2314 -3.1140 1.0826 C.2 1 UNK -0.1023
19 H 2.6271 -2.2433 -2.5909 H 1 UNK 0.2102
20 H1 2.0739 1.0568 0.2400 H 1 UNK 0.2017
21 H2 3.6741 0.9694 -0.2500 H 1 UNK 0.2017
22 H3 2.9111 0.1078 -2.4552 H 1 UNK 0.0681
23 H4 1.8637 -1.2915 -0.0254 H 1 UNK 0.0841
24 H5 3.5282 -1.3030 -0.6167 H 1 UNK 0.0841
25 H6 4.1880 -0.4642 1.5513 H 1 UNK 0.0845
26 H7 1.0781 1.3660 -1.4942 H 1 UNK 0.0725
27 H8 0.6087 0.6409 -3.0079 H 1 UNK 0.0725
28 H9 2.7980 2.0816 2.3435 H 1 UNK 0.0284
29 H10 4.4548 1.9520 1.8039 H 1 UNK 0.0284
30 H11 3.9671 1.2165 3.3119 H 1 UNK 0.0284
31 H12 1.3276 -0.0075 2.3302 H 1 UNK 0.0284
32 H13 2.5280 -0.8409 3.2881 H 1 UNK 0.0284
33 H14 2.0051 -1.5151 1.7633 H 1 UNK 0.0284
34 H15 -1.6408 -1.2886 2.0321 H 1 UNK 0.0357
35 H16 -0.4766 -1.5464 0.7196 H 1 UNK 0.0357
36 H17 -0.8878 2.1455 -2.0328 H 1 UNK 0.0654
37 H18 -3.2159 0.5100 1.8996 H 1 UNK 0.0622
38 H19 -2.5370 3.5451 -0.9282 H 1 UNK 0.0619
39 H20 -3.7006 2.7263 1.0376 H 1 UNK 0.0618
40 H21 -2.3005 -2.5450 -0.6369 H 1 UNK 0.0570
41 H22 -3.3250 -2.9695 2.1001 H 1 UNK 0.0532
42 H23 -3.8040 -3.8296 0.6082 H 1 UNK 0.0532
@<TRIPOS>BOND
1 1 7 1
2 1 10 1
3 2 4 1
4 3 5 1
5 3 6 1
6 4 5 1
7 4 7 1
8 6 8 1
9 6 9 1
10 10 11 ar
11 10 13 ar
12 11 12 1
13 11 14 ar
14 12 17 1
15 13 15 ar
16 14 16 ar
17 15 16 ar
18 17 18 2
19 2 19 1
20 3 20 1
21 3 21 1
22 4 22 1
23 5 23 1
24 5 24 1
25 6 25 1
26 7 26 1
27 7 27 1
28 8 28 1
29 8 29 1
30 8 30 1
31 9 31 1
32 9 32 1
33 9 33 1
34 12 34 1
35 12 35 1
36 13 36 1
37 14 37 1
38 15 38 1
39 16 39 1
40 17 40 1
41 18 41 1
42 18 42 1
@<TRIPOS>MOLECULE
FDBD00727
43 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.3606 2.7122 -0.8480 O.3 1 UNK -0.3816
2 O1 5.1802 -3.1616 -0.0017 O.3 1 UNK -0.5068
3 O2 -7.0996 -0.7714 -0.7257 O.3 1 UNK -0.5068
4 N 0.4053 0.8984 0.4920 N.4 1 UNK 0.2313
5 C 1.1403 1.8140 -0.3896 C.3 1 UNK 0.0052
6 C1 2.6237 1.8676 0.0404 C.3 1 UNK 0.1222
7 C2 -0.9746 0.7707 0.0569 C.3 1 UNK -0.0293
8 C3 0.4589 3.1822 -0.3230 C.3 1 UNK -0.0189
9 C4 3.3092 0.5180 0.0292 C.ar 1 UNK -0.0136
10 C5 -1.7522 -0.1758 0.9720 C.3 1 UNK 0.0126
11 C6 -3.1814 -0.3347 0.5180 C.ar 1 UNK -0.0421
12 C7 3.9045 0.0537 1.1887 C.ar 1 UNK -0.0525
13 C8 3.3257 -0.2205 -1.1409 C.ar 1 UNK -0.0525
14 C9 -4.1507 0.5283 1.0058 C.ar 1 UNK -0.0549
15 C10 -3.5021 -1.3420 -0.3793 C.ar 1 UNK -0.0549
16 C11 4.5369 -1.1895 1.1778 C.ar 1 UNK -0.0198
17 C12 3.9581 -1.4637 -1.1517 C.ar 1 UNK -0.0198
18 C13 4.5637 -1.9483 0.0077 C.ar 1 UNK 0.1169
19 C14 -5.4728 0.3805 0.5862 C.ar 1 UNK -0.0199
20 C15 -4.8242 -1.4897 -0.7990 C.ar 1 UNK -0.0199
21 C16 -5.8095 -0.6285 -0.3161 C.ar 1 UNK 0.1169
22 H 2.9526 3.5919 -0.8706 H 1 UNK 0.2105
23 H1 5.5868 -3.4866 0.7774 H 1 UNK 0.2921
24 H2 -7.7611 -0.1926 -0.4010 H 1 UNK 0.2921
25 H3 0.4245 1.2622 1.4447 H 1 UNK 0.2017
26 H4 0.8483 -0.0197 0.4570 H 1 UNK 0.2017
27 H5 1.1250 1.4777 -1.4053 H 1 UNK 0.0877
28 H6 2.6146 2.2391 1.0438 H 1 UNK 0.0701
29 H7 -0.9926 0.3857 -0.9413 H 1 UNK 0.0817
30 H8 -1.4347 1.7360 0.0946 H 1 UNK 0.0817
31 H9 0.4649 3.5349 0.6872 H 1 UNK 0.0285
32 H10 -0.5515 3.0944 -0.6641 H 1 UNK 0.0285
33 H11 0.9867 3.8742 -0.9455 H 1 UNK 0.0285
34 H12 -1.7453 0.2187 1.9666 H 1 UNK 0.0365
35 H13 -1.2812 -1.1360 0.9394 H 1 UNK 0.0365
36 H14 3.8809 0.6202 2.0510 H 1 UNK 0.0622
37 H15 2.8756 0.1440 -1.9951 H 1 UNK 0.0622
38 H16 -3.8964 1.2732 1.6732 H 1 UNK 0.0621
39 H17 -2.7694 -1.9766 -0.7334 H 1 UNK 0.0621
40 H18 4.9850 -1.5479 2.0355 H 1 UNK 0.0654
41 H19 3.9780 -2.0250 -2.0175 H 1 UNK 0.0654
42 H20 -6.2018 1.0177 0.9434 H 1 UNK 0.0654
43 H21 -5.0733 -2.2361 -1.4667 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 6 1
2 2 18 1
3 3 21 1
4 4 5 1
5 4 7 1
6 5 6 1
7 5 8 1
8 6 9 1
9 7 10 1
10 9 12 ar
11 9 13 ar
12 10 11 1
13 11 14 ar
14 11 15 ar
15 12 16 ar
16 13 17 ar
17 14 19 ar
18 15 20 ar
19 16 18 ar
20 17 18 ar
21 19 21 ar
22 20 21 ar
23 1 22 1
24 2 23 1
25 3 24 1
26 4 25 1
27 4 26 1
28 5 27 1
29 6 28 1
30 7 29 1
31 7 30 1
32 8 31 1
33 8 32 1
34 8 33 1
35 10 34 1
36 10 35 1
37 12 36 1
38 13 37 1
39 14 38 1
40 15 39 1
41 16 40 1
42 17 41 1
43 19 42 1
44 20 43 1
@<TRIPOS>MOLECULE
FDBD00728
95 95 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 8.6842 3.2089 -0.2146 O.3 1 UNK -0.3752
2 O1 9.8879 6.6745 -0.1455 O.3 1 UNK -0.3752
3 O2 6.1769 0.5346 -0.0783 O.3 1 UNK -0.3752
4 O3 12.3896 9.3586 -0.1024 O.3 1 UNK -0.3752
5 O4 4.9721 -2.9189 0.1940 O.3 1 UNK -0.3752
6 O5 2.4851 -5.5476 0.7929 O.3 1 UNK -0.3742
7 O6 2.7957 -9.0700 -0.2939 O.3 1 UNK -0.4588
8 O7 13.5834 12.8266 0.0047 O.3 1 UNK -0.3752
9 O8 16.0733 15.5217 -0.0038 O.3 1 UNK -0.3752
10 O9 0.5718 -8.8018 -0.1502 O.2 1 UNK -0.2450
11 O10 17.2528 18.9968 0.0434 O.3 1 UNK -0.3807
12 N 0.8028 -15.1155 0.4937 N.pl3 1 UNK -0.3438
13 C -0.8604 -16.5834 -0.5243 C.3 1 UNK -0.0377
14 C1 -0.5137 -15.6963 0.6851 C.3 1 UNK 0.0091
15 C2 -2.2899 -17.1319 -0.3624 C.3 1 UNK -0.0545
16 C3 0.9671 -13.7828 0.3387 C.ar 1 UNK 0.0272
17 C4 -2.6394 -18.0184 -1.5720 C.3 1 UNK -0.0652
18 C5 2.2537 -13.2628 0.1761 C.ar 1 UNK -0.0401
19 C6 -0.1327 -12.9194 0.3388 C.ar 1 UNK -0.0401
20 C7 1.3416 -11.0243 0.0195 C.ar 1 UNK 0.0591
21 C8 2.4408 -11.8874 0.0176 C.ar 1 UNK -0.0460
22 C9 0.0540 -11.5442 0.1784 C.ar 1 UNK -0.0460
23 C10 8.5816 4.6345 -0.1918 C.3 1 UNK 0.0711
24 C11 9.9923 5.2504 -0.2129 C.3 1 UNK 0.0711
25 C12 7.3740 2.6380 -0.1857 C.3 1 UNK 0.0711
26 C13 7.4834 1.1025 -0.1963 C.3 1 UNK 0.0711
27 C14 11.1965 7.2494 -0.1626 C.3 1 UNK 0.0711
28 C15 11.0813 8.7826 -0.0861 C.3 1 UNK 0.0711
29 C16 6.2757 -0.8914 -0.0724 C.3 1 UNK 0.0711
30 C17 4.8684 -1.4982 0.0738 C.3 1 UNK 0.0711
31 C18 12.2834 10.7824 -0.0311 C.3 1 UNK 0.0711
32 C19 3.6661 -3.4785 0.3502 C.3 1 UNK 0.0711
33 C20 3.7768 -5.0067 0.4990 C.3 1 UNK 0.0711
34 C21 13.6924 11.4025 -0.0522 C.3 1 UNK 0.0711
35 C22 1.5480 -9.5368 -0.1492 C.2 1 UNK 0.3393
36 C23 2.5712 -6.9685 0.9419 C.3 1 UNK 0.0819
37 C24 2.8483 -7.6404 -0.4189 C.3 1 UNK 0.1160
38 C25 14.8900 13.4059 -0.0177 C.3 1 UNK 0.0711
39 C26 14.7685 14.9396 0.0387 C.3 1 UNK 0.0711
40 C27 15.9603 16.9459 0.0467 C.3 1 UNK 0.0711
41 C28 17.3658 17.5723 -0.0012 C.3 1 UNK 0.0706
42 C29 18.5575 19.5800 -0.0020 C.3 1 UNK 0.0365
43 H 1.5918 -15.7040 0.4764 H 1 UNK 0.1461
44 H1 -0.1693 -17.3984 -0.5791 H 1 UNK 0.0280
45 H2 -0.7991 -16.0042 -1.4219 H 1 UNK 0.0280
46 H3 -1.2392 -14.9150 0.7747 H 1 UNK 0.0461
47 H4 -0.5176 -16.2885 1.5763 H 1 UNK 0.0461
48 H5 -2.9806 -16.3166 -0.3063 H 1 UNK 0.0263
49 H6 -2.3498 -17.7124 0.5345 H 1 UNK 0.0263
50 H7 -2.5795 -17.4379 -2.4688 H 1 UNK 0.0230
51 H8 -3.6329 -18.3996 -1.4596 H 1 UNK 0.0230
52 H9 -1.9487 -18.8337 -1.6281 H 1 UNK 0.0230
53 H10 3.0682 -13.8966 0.1731 H 1 UNK 0.0636
54 H11 -1.0849 -13.2990 0.4577 H 1 UNK 0.0636
55 H12 3.3931 -11.5078 -0.1012 H 1 UNK 0.0626
56 H13 -0.7607 -10.9107 0.1772 H 1 UNK 0.0626
57 H14 8.0716 4.9413 0.6974 H 1 UNK 0.0583
58 H15 8.0343 4.9667 -1.0492 H 1 UNK 0.0583
59 H16 10.5508 4.8930 0.6269 H 1 UNK 0.0583
60 H17 10.4919 4.9703 -1.1167 H 1 UNK 0.0583
61 H18 6.8245 2.9624 -1.0446 H 1 UNK 0.0583
62 H19 6.8668 2.9535 0.7021 H 1 UNK 0.0583
63 H20 7.9306 0.7824 -1.1141 H 1 UNK 0.0583
64 H21 8.0894 0.7808 0.6248 H 1 UNK 0.0583
65 H22 11.6960 6.9735 -1.0677 H 1 UNK 0.0583
66 H23 11.7561 6.8903 0.6758 H 1 UNK 0.0583
67 H24 10.5230 9.1410 -0.9256 H 1 UNK 0.0583
68 H25 10.5806 9.0587 0.8183 H 1 UNK 0.0583
69 H26 6.8868 -1.2040 0.7484 H 1 UNK 0.0583
70 H27 6.7161 -1.2240 -0.9891 H 1 UNK 0.0583
71 H28 4.3973 -1.0998 0.9480 H 1 UNK 0.0583
72 H29 4.2838 -1.2550 -0.7887 H 1 UNK 0.0583
73 H30 11.7856 11.0582 0.8750 H 1 UNK 0.0583
74 H31 11.7227 11.1412 -0.8688 H 1 UNK 0.0583
75 H32 3.0733 -3.2459 -0.5097 H 1 UNK 0.0583
76 H33 3.2043 -3.0677 1.2236 H 1 UNK 0.0583
77 H34 4.1421 -5.4292 -0.4136 H 1 UNK 0.0583
78 H35 4.4533 -5.2415 1.2941 H 1 UNK 0.0583
79 H36 14.2494 11.0528 0.7918 H 1 UNK 0.0583
80 H37 14.1957 11.1175 -0.9524 H 1 UNK 0.0583
81 H38 1.6470 -7.3377 1.3348 H 1 UNK 0.0594
82 H39 3.3748 -7.1976 1.6102 H 1 UNK 0.0594
83 H40 2.1111 -7.3214 -1.1257 H 1 UNK 0.0721
84 H41 3.8251 -7.3578 -0.7518 H 1 UNK 0.0721
85 H42 15.3921 13.1202 -0.9183 H 1 UNK 0.0583
86 H43 15.4497 13.0597 0.8260 H 1 UNK 0.0583
87 H44 14.1970 15.2833 -0.7980 H 1 UNK 0.0583
88 H45 14.2791 15.2260 0.9461 H 1 UNK 0.0583
89 H46 15.4721 17.2333 0.9544 H 1 UNK 0.0583
90 H47 15.3874 17.2889 -0.7894 H 1 UNK 0.0583
91 H48 17.9366 17.2331 0.8379 H 1 UNK 0.0582
92 H49 17.8562 17.2809 -0.9065 H 1 UNK 0.0582
93 H50 18.4730 20.6461 0.0314 H 1 UNK 0.0524
94 H51 19.0468 19.2892 -0.9080 H 1 UNK 0.0524
95 H52 19.1291 19.2411 0.8367 H 1 UNK 0.0524
@<TRIPOS>BOND
1 23 1 1
2 1 25 1
3 2 24 1
4 27 2 1
5 26 3 1
6 3 29 1
7 4 28 1
8 31 4 1
9 30 5 1
10 5 32 1
11 33 6 1
12 6 36 1
13 7 35 1
14 37 7 1
15 8 34 1
16 38 8 1
17 9 39 1
18 40 9 1
19 35 10 2
20 41 11 1
21 11 42 1
22 12 14 1
23 16 12 1
24 14 13 1
25 13 15 1
26 15 17 1
27 18 16 ar
28 19 16 ar
29 21 18 ar
30 22 19 ar
31 20 21 ar
32 20 22 ar
33 35 20 1
34 24 23 1
35 25 26 1
36 28 27 1
37 29 30 1
38 34 31 1
39 32 33 1
40 36 37 1
41 39 38 1
42 40 41 1
43 12 43 1
44 13 44 1
45 13 45 1
46 14 46 1
47 14 47 1
48 15 48 1
49 15 49 1
50 17 50 1
51 17 51 1
52 17 52 1
53 18 53 1
54 19 54 1
55 21 55 1
56 22 56 1
57 23 57 1
58 23 58 1
59 24 59 1
60 24 60 1
61 25 61 1
62 25 62 1
63 26 63 1
64 26 64 1
65 27 65 1
66 27 66 1
67 28 67 1
68 28 68 1
69 29 69 1
70 29 70 1
71 30 71 1
72 30 72 1
73 31 73 1
74 31 74 1
75 32 75 1
76 32 76 1
77 33 77 1
78 33 78 1
79 34 79 1
80 34 80 1
81 36 81 1
82 36 82 1
83 37 83 1
84 37 84 1
85 38 85 1
86 38 86 1
87 39 87 1
88 39 88 1
89 40 89 1
90 40 90 1
91 41 91 1
92 41 92 1
93 42 93 1
94 42 94 1
95 42 95 1
@<TRIPOS>MOLECULE
FDBD00729
36 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.2375 -2.0401 0.3036 S.O2 1 UNK 0.0064
2 S1 -1.6298 -1.3066 0.4406 S.2 1 UNK -0.0498
3 S2 -3.9664 0.4193 0.1136 S.O2 1 UNK 0.0623
4 O 1.0621 -2.9855 -0.7783 O.2 1 UNK -0.1686
5 O1 1.1788 -2.4163 1.7000 O.2 1 UNK -0.1686
6 O2 -4.3824 -0.5099 1.1579 O.2 1 UNK -0.1527
7 O3 -4.1753 1.8532 0.2711 O.2 1 UNK -0.1527
8 N 1.7953 1.9697 0.2535 N.4 1 UNK 0.2324
9 N1 -4.7071 -0.0776 -1.3544 N.3 1 UNK -0.2030
10 C 2.7081 -1.0327 0.0162 C.3 1 UNK 0.0852
11 C1 1.3805 1.0515 -0.8087 C.3 1 UNK 0.0074
12 C2 2.4687 -0.0075 -1.1122 C.3 1 UNK 0.0171
13 C3 0.0686 0.4367 -0.4111 C.ar 1 UNK 0.0340
14 C4 -0.0387 -0.8490 0.0732 C.ar 1 UNK 0.1359
15 C5 3.8987 -1.9325 -0.2993 C.3 1 UNK -0.0422
16 C6 -1.2184 1.0585 -0.4770 C.ar 1 UNK -0.0177
17 C7 -2.2267 0.2252 -0.0400 C.ar 1 UNK 0.1444
18 C8 3.0693 2.5894 -0.0728 C.3 1 UNK -0.0360
19 C9 3.4769 3.5541 1.0241 C.3 1 UNK -0.0245
20 H 1.8889 1.4512 1.1269 H 1 UNK 0.2019
21 H1 1.0900 2.7002 0.3500 H 1 UNK 0.2019
22 H2 -5.7185 0.0302 -1.2784 H 1 UNK 0.1443
23 H3 -4.4821 -1.0560 -1.5346 H 1 UNK 0.1443
24 H4 2.9242 -0.4800 0.9065 H 1 UNK 0.0540
25 H5 1.2503 1.5889 -1.7247 H 1 UNK 0.0905
26 H6 2.1761 -0.5427 -1.9913 H 1 UNK 0.0342
27 H7 3.3865 0.5297 -1.2302 H 1 UNK 0.0342
28 H8 3.6969 -2.4924 -1.1885 H 1 UNK 0.0248
29 H9 4.0632 -2.6054 0.5162 H 1 UNK 0.0248
30 H10 4.7712 -1.3309 -0.4469 H 1 UNK 0.0248
31 H11 -1.3745 2.0215 -0.8135 H 1 UNK 0.0648
32 H12 2.9773 3.1221 -0.9962 H 1 UNK 0.0811
33 H13 3.8155 1.8279 -0.1640 H 1 UNK 0.0811
34 H14 2.7346 4.3187 1.1207 H 1 UNK 0.0281
35 H15 4.4176 3.9996 0.7759 H 1 UNK 0.0281
36 H16 3.5661 3.0247 1.9497 H 1 UNK 0.0281
@<TRIPOS>BOND
1 1 4 2
2 1 5 2
3 1 10 1
4 1 14 1
5 2 14 ar
6 2 17 ar
7 3 6 2
8 3 7 2
9 3 9 1
10 3 17 1
11 8 11 1
12 8 18 1
13 10 12 1
14 10 15 1
15 11 12 1
16 11 13 1
17 13 14 ar
18 13 16 ar
19 16 17 ar
20 18 19 1
21 8 20 1
22 8 21 1
23 9 22 1
24 9 23 1
25 10 24 1
26 11 25 1
27 12 26 1
28 12 27 1
29 15 28 1
30 15 29 1
31 15 30 1
32 16 31 1
33 18 32 1
34 18 33 1
35 19 34 1
36 19 35 1
37 19 36 1
@<TRIPOS>MOLECULE
FDBD00730
29 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -4.5250 -0.2791 0.9377 S.2 1 UNK -0.0934
2 O 5.5337 0.5578 0.5904 O.co2 1 UNK -0.5492
3 O1 3.6615 0.2582 1.8320 O.co2 1 UNK -0.5492
4 O2 -2.4725 -2.2513 0.2297 O.2 1 UNK -0.2861
5 C 3.4882 0.0704 -0.5973 C.3 1 UNK 0.0208
6 C1 2.0371 -0.2301 -0.4273 C.ar 1 UNK -0.0390
7 C2 1.1909 0.7187 0.1466 C.ar 1 UNK -0.0573
8 C3 1.5261 -1.4598 -0.8430 C.ar 1 UNK -0.0573
9 C4 -0.6772 -0.7913 -0.1108 C.ar 1 UNK 0.0228
10 C5 3.7735 1.2807 -1.5095 C.3 1 UNK -0.0532
11 C6 -0.1662 0.4382 0.3049 C.ar 1 UNK -0.0506
12 C7 0.1688 -1.7403 -0.6847 C.ar 1 UNK -0.0506
13 C8 4.2078 0.2965 0.7370 C.2 1 UNK 0.0489
14 C9 -2.0922 -1.0841 0.0545 C.2 1 UNK 0.1997
15 C10 -3.1395 -0.0190 0.0222 C.ar 1 UNK 0.0594
16 C11 -3.0898 1.1274 -0.6630 C.ar 1 UNK -0.0438
17 C12 -4.2793 1.8781 -0.4356 C.ar 1 UNK -0.0540
18 C13 -5.1458 1.2289 0.4161 C.ar 1 UNK -0.0236
19 H 3.8715 -0.8095 -1.0704 H 1 UNK 0.0406
20 H1 1.5690 1.6284 0.4541 H 1 UNK 0.0621
21 H2 2.1521 -2.1619 -1.2676 H 1 UNK 0.0621
22 H3 3.3959 2.1703 -1.0502 H 1 UNK 0.0239
23 H4 3.2934 1.1359 -2.4547 H 1 UNK 0.0239
24 H5 4.8291 1.3756 -1.6564 H 1 UNK 0.0239
25 H6 -0.7922 1.1402 0.7295 H 1 UNK 0.0625
26 H7 -0.2094 -2.6499 -0.9922 H 1 UNK 0.0625
27 H8 -2.3071 1.4244 -1.2664 H 1 UNK 0.0630
28 H9 -4.4694 2.7998 -0.8591 H 1 UNK 0.0623
29 H10 -6.0613 1.6070 0.7057 H 1 UNK 0.0693
@<TRIPOS>BOND
1 1 15 ar
2 1 18 ar
3 2 13 ar
4 3 13 ar
5 4 14 2
6 5 6 1
7 5 10 1
8 5 13 1
9 6 7 ar
10 6 8 ar
11 7 11 ar
12 8 12 ar
13 9 11 ar
14 9 12 ar
15 9 14 1
16 14 15 1
17 15 16 ar
18 16 17 ar
19 17 18 ar
20 5 19 1
21 7 20 1
22 8 21 1
23 10 22 1
24 10 23 1
25 10 24 1
26 11 25 1
27 12 26 1
28 16 27 1
29 17 28 1
30 18 29 1
@<TRIPOS>MOLECULE
FDBD00731
36 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.4641 0.4115 -2.2065 O.3 1 UNK -0.3819
2 O1 2.9920 -2.6942 0.0874 O.3 1 UNK -0.5066
3 O2 4.1548 1.8786 0.8111 O.3 1 UNK -0.5066
4 N -2.7284 0.5497 -0.4352 N.4 1 UNK 0.2328
5 C -3.7730 -0.0718 0.3854 C.3 1 UNK -0.0203
6 C1 -1.4106 0.1342 0.0144 C.3 1 UNK -0.0023
7 C2 -0.3135 0.7843 -0.8374 C.3 1 UNK 0.1199
8 C3 -5.1398 0.3874 -0.1334 C.3 1 UNK -0.0193
9 C4 -3.6485 -1.5942 0.2627 C.3 1 UNK -0.0193
10 C5 -3.5934 0.3555 1.8468 C.3 1 UNK -0.0193
11 C6 1.0657 0.3614 -0.3811 C.ar 1 UNK -0.0072
12 C7 1.9759 1.3297 0.0057 C.ar 1 UNK -0.0141
13 C8 1.3874 -0.9847 -0.3603 C.ar 1 UNK -0.0141
14 C9 2.6589 -1.3747 0.0603 C.ar 1 UNK 0.1207
15 C10 3.2475 0.9397 0.4264 C.ar 1 UNK 0.1207
16 C11 3.5891 -0.4124 0.4537 C.ar 1 UNK 0.0213
17 H -1.3441 0.6747 -2.5184 H 1 UNK 0.2105
18 H1 2.3673 -3.3406 -0.1768 H 1 UNK 0.2921
19 H2 3.9255 2.7869 0.7928 H 1 UNK 0.2921
20 H3 -2.8034 1.5643 -0.3615 H 1 UNK 0.2020
21 H4 -2.8531 0.2564 -1.4041 H 1 UNK 0.2020
22 H5 -1.3322 -0.9299 -0.0655 H 1 UNK 0.0843
23 H6 -1.2826 0.4422 1.0311 H 1 UNK 0.0843
24 H7 -0.4130 1.8437 -0.7249 H 1 UNK 0.0698
25 H8 -5.2545 0.0842 -1.1531 H 1 UNK 0.0287
26 H9 -5.2061 1.4534 -0.0686 H 1 UNK 0.0287
27 H10 -5.9132 -0.0548 0.4593 H 1 UNK 0.0287
28 H11 -3.7754 -1.8811 -0.7603 H 1 UNK 0.0287
29 H12 -4.4018 -2.0630 0.8607 H 1 UNK 0.0287
30 H13 -2.6814 -1.9015 0.6020 H 1 UNK 0.0287
31 H14 -3.6821 1.4192 1.9209 H 1 UNK 0.0287
32 H15 -2.6261 0.0535 2.1904 H 1 UNK 0.0287
33 H16 -4.3466 -0.1080 2.4491 H 1 UNK 0.0287
34 H17 1.7169 2.3284 -0.0169 H 1 UNK 0.0658
35 H18 0.6946 -1.6916 -0.6526 H 1 UNK 0.0658
36 H19 4.5298 -0.7008 0.7649 H 1 UNK 0.0691
@<TRIPOS>BOND
1 1 7 1
2 2 14 1
3 3 15 1
4 4 5 1
5 4 6 1
6 5 8 1
7 5 9 1
8 5 10 1
9 6 7 1
10 7 11 1
11 11 12 ar
12 11 13 ar
13 12 15 ar
14 13 14 ar
15 14 16 ar
16 15 16 ar
17 1 17 1
18 2 18 1
19 3 19 1
20 4 20 1
21 4 21 1
22 6 22 1
23 6 23 1
24 7 24 1
25 8 25 1
26 8 26 1
27 8 27 1
28 9 28 1
29 9 29 1
30 9 30 1
31 10 31 1
32 10 32 1
33 10 33 1
34 12 34 1
35 13 35 1
36 16 36 1
@<TRIPOS>MOLECULE
FDBD00732
65 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.8427 -3.0719 -0.7025 O.2 1 UNK -0.2696
2 O1 -3.6186 -0.2529 -2.0144 O.2 1 UNK -0.2698
3 N 3.2275 -1.0670 0.4781 N.am 1 UNK -0.2663
4 N1 4.0145 3.0606 -0.7100 N.4 1 UNK -0.2444
5 N2 6.0375 2.1725 -0.6912 N.4 1 UNK -0.2408
6 N3 -3.1737 -1.4347 -0.0311 N.am 1 UNK -0.2815
7 C 2.5318 1.2919 0.2130 C.3 1 UNK 0.0296
8 C1 2.6696 0.1133 1.1593 C.3 1 UNK 0.0276
9 C2 3.8599 1.7947 -0.2020 C.3 1 UNK 0.1514
10 C3 5.1297 1.2489 -0.2010 C.3 1 UNK 0.1775
11 C4 4.6629 -1.1808 0.4539 C.3 1 UNK 0.0478
12 C5 5.5387 -0.0927 0.2190 C.3 1 UNK 0.0466
13 C6 5.3364 3.2415 -0.9843 C.3 1 UNK 0.2526
14 C7 2.4361 -2.0662 -0.1209 C.2 1 UNK 0.2509
15 C8 5.2168 -2.4510 0.7325 C.3 1 UNK -0.0396
16 C9 6.9307 -0.3269 0.2980 C.3 1 UNK -0.0487
17 C10 0.9770 -1.9023 -0.0978 C.3 1 UNK 0.0373
18 C11 6.5938 -2.6534 0.7953 C.3 1 UNK -0.0600
19 C12 7.4522 -1.5883 0.5834 C.3 1 UNK -0.0610
20 C13 5.8427 4.5084 -1.5413 C.3 1 UNK 0.0373
21 C14 0.3409 -1.2339 -1.1390 C.3 1 UNK -0.0479
22 C15 0.2414 -2.4165 0.9653 C.3 1 UNK -0.0479
23 C16 -1.7877 -1.5915 -0.0538 C.3 1 UNK 0.0337
24 C17 -1.0450 -1.0781 -1.1170 C.3 1 UNK -0.0398
25 C18 -1.1446 -2.2608 0.9873 C.3 1 UNK -0.0398
26 C19 -5.4368 -0.7679 -0.6581 C.3 1 UNK 0.0447
27 C20 -5.9800 0.2763 0.0627 C.3 1 UNK -0.0058
28 C21 -3.9856 -0.7968 -0.9785 C.2 1 UNK 0.2488
29 C22 -5.1776 1.3857 0.5407 C.3 1 UNK -0.0172
30 C23 -6.2051 -1.8233 -1.1111 C.3 1 UNK -0.0490
31 C24 -7.3465 0.2662 0.3428 C.3 1 UNK -0.0533
32 C25 -7.5715 -1.8334 -0.8310 C.3 1 UNK -0.0610
33 C26 -8.1422 -0.7886 -0.1041 C.3 1 UNK -0.0611
34 C27 -4.5786 1.3185 1.7968 C.3 1 UNK -0.0540
35 C28 -5.0088 2.5149 -0.2576 C.3 1 UNK -0.0540
36 C29 -3.8070 2.3857 2.2567 C.3 1 UNK -0.0612
37 C30 -4.2372 3.5821 0.2023 C.3 1 UNK -0.0612
38 C31 -3.6363 3.5175 1.4595 C.3 1 UNK -0.0617
39 H 3.2975 3.7204 -0.8510 H 1 UNK 0.3107
40 H1 7.0087 2.0517 -0.7977 H 1 UNK 0.3110
41 H2 -3.6388 -1.8197 0.7465 H 1 UNK 0.1551
42 H3 1.9988 2.0772 0.7070 H 1 UNK 0.0365
43 H4 2.0008 0.9700 -0.6584 H 1 UNK 0.0365
44 H5 3.3185 0.3885 1.9644 H 1 UNK 0.0473
45 H6 1.6955 -0.1396 1.5227 H 1 UNK 0.0473
46 H7 4.5841 -3.2502 0.8938 H 1 UNK 0.0636
47 H8 7.5803 0.4592 0.1397 H 1 UNK 0.0625
48 H9 6.9717 -3.5920 0.9986 H 1 UNK 0.0618
49 H10 8.4734 -1.7271 0.6364 H 1 UNK 0.0618
50 H11 5.0292 5.1912 -1.6712 H 1 UNK 0.0351
51 H12 6.3064 4.3220 -2.4874 H 1 UNK 0.0351
52 H13 6.5601 4.9318 -0.8697 H 1 UNK 0.0351
53 H14 0.8923 -0.8548 -1.9246 H 1 UNK 0.0626
54 H15 0.7193 -2.9112 1.7346 H 1 UNK 0.0626
55 H16 -1.5209 -0.5830 -1.8873 H 1 UNK 0.0636
56 H17 -1.6942 -2.6408 1.7738 H 1 UNK 0.0636
57 H18 -5.7746 -2.5921 -1.6483 H 1 UNK 0.0625
58 H19 -7.7687 1.0392 0.8807 H 1 UNK 0.0624
59 H20 -8.1602 -2.6139 -1.1616 H 1 UNK 0.0618
60 H21 -9.1532 -0.7960 0.1030 H 1 UNK 0.0618
61 H22 -4.7055 0.4807 2.3859 H 1 UNK 0.0624
62 H23 -5.4538 2.5617 -1.1875 H 1 UNK 0.0624
63 H24 -3.3624 2.3379 3.1868 H 1 UNK 0.0618
64 H25 -4.1109 4.4194 -0.3876 H 1 UNK 0.0618
65 H26 -3.0655 4.3070 1.7998 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 14 2
2 2 28 2
3 3 8 1
4 3 11 1
5 3 14 am
6 4 9 1
7 4 13 1
8 5 10 1
9 5 13 1
10 6 23 1
11 6 28 am
12 7 8 1
13 7 9 1
14 9 10 1
15 10 12 1
16 11 12 1
17 11 15 1
18 12 16 1
19 13 20 1
20 14 17 1
21 15 18 1
22 16 19 1
23 17 21 1
24 17 22 1
25 18 19 1
26 21 24 1
27 22 25 1
28 23 24 1
29 23 25 1
30 26 27 1
31 26 28 1
32 26 30 1
33 27 29 1
34 27 31 1
35 29 34 1
36 29 35 1
37 30 32 1
38 31 33 1
39 32 33 1
40 34 36 1
41 35 37 1
42 36 38 1
43 37 38 1
44 4 39 1
45 5 40 1
46 6 41 1
47 7 42 1
48 7 43 1
49 8 44 1
50 8 45 1
51 15 46 1
52 16 47 1
53 18 48 1
54 19 49 1
55 20 50 1
56 20 51 1
57 20 52 1
58 21 53 1
59 22 54 1
60 24 55 1
61 25 56 1
62 30 57 1
63 31 58 1
64 32 59 1
65 33 60 1
66 34 61 1
67 35 62 1
68 36 63 1
69 37 64 1
70 38 65 1
@<TRIPOS>MOLECULE
FDBD00733
54 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -5.2770 3.4429 0.3990 Cl 1 UNK -0.0811
2 O -2.8217 -0.5545 2.0057 O.3 1 UNK -0.3769
3 O1 0.1210 1.6737 -1.6868 O.3 1 UNK -0.3914
4 O2 -4.2482 1.0430 0.3982 O.3 1 UNK -0.4466
5 O3 -5.1776 -0.9770 -0.2279 O.2 1 UNK -0.2475
6 O4 6.2329 0.7938 1.6373 O.2 1 UNK -0.2879
7 C -1.7112 -0.3274 -0.1769 C.3 1 UNK 0.0126
8 C1 -0.6561 -1.3862 0.2134 C.3 1 UNK -0.0291
9 C2 0.7039 -1.1797 -0.4699 C.3 1 UNK -0.0311
10 C3 1.2675 0.2256 -0.0570 C.3 1 UNK 0.0007
11 C4 -2.9266 -0.8741 0.6214 C.3 1 UNK 0.1677
12 C5 -1.1723 1.0477 0.2657 C.3 1 UNK -0.0177
13 C6 0.2285 1.3649 -0.3043 C.3 1 UNK 0.0600
14 C7 -1.3905 -2.7091 0.0115 C.3 1 UNK -0.0462
15 C8 2.7202 0.4766 -0.6262 C.3 1 UNK 0.0131
16 C9 -2.8412 -2.4068 0.4409 C.3 1 UNK -0.0127
17 C10 1.6778 -2.3063 -0.0802 C.3 1 UNK -0.0458
18 C11 -2.0451 -0.3247 -1.6946 C.3 1 UNK -0.0561
19 C12 3.0798 -2.0759 -0.6302 C.3 1 UNK -0.0302
20 C13 3.5859 -0.7189 -0.2131 C.2 1 UNK -0.0559
21 C14 -4.2514 -0.3071 0.2084 C.2 1 UNK 0.3408
22 C15 2.7796 0.6043 -2.1652 C.3 1 UNK -0.0520
23 C16 3.2796 1.7785 -0.0707 C.2 1 UNK -0.0701
24 C17 4.7085 -0.6112 0.5148 C.2 1 UNK -0.0149
25 C18 4.3956 1.8923 0.6559 C.2 1 UNK -0.0180
26 C19 5.1974 0.7002 0.9870 C.2 1 UNK 0.1787
27 C20 -5.4595 1.7152 0.0439 C.3 1 UNK 0.1659
28 H -1.9809 -0.8915 2.3525 H 1 UNK 0.2109
29 H1 1.0010 1.8725 -2.0431 H 1 UNK 0.2098
30 H2 -0.3160 -1.3290 1.2263 H 1 UNK 0.0310
31 H3 0.5863 -1.2119 -1.5329 H 1 UNK 0.0308
32 H4 1.4102 0.2352 1.0034 H 1 UNK 0.0340
33 H5 -1.1161 1.0631 1.3341 H 1 UNK 0.0297
34 H6 -1.8447 1.7893 -0.1122 H 1 UNK 0.0297
35 H7 0.6043 2.2158 0.2245 H 1 UNK 0.0596
36 H8 -0.9655 -3.4763 0.6244 H 1 UNK 0.0269
37 H9 -1.3270 -3.0632 -0.9962 H 1 UNK 0.0269
38 H10 -3.5267 -2.7302 -0.3144 H 1 UNK 0.0299
39 H11 -3.0957 -2.9207 1.3442 H 1 UNK 0.0299
40 H12 1.3049 -3.2320 -0.4660 H 1 UNK 0.0271
41 H13 1.7446 -2.3259 0.9875 H 1 UNK 0.0271
42 H14 -2.4167 -1.2867 -1.9797 H 1 UNK 0.0236
43 H15 -1.1601 -0.1040 -2.2541 H 1 UNK 0.0236
44 H16 -2.7884 0.4185 -1.8950 H 1 UNK 0.0236
45 H17 3.0538 -2.1304 -1.6985 H 1 UNK 0.0310
46 H18 3.7351 -2.8274 -0.2420 H 1 UNK 0.0310
47 H19 2.3960 -0.2889 -2.6123 H 1 UNK 0.0241
48 H20 3.7943 0.7494 -2.4722 H 1 UNK 0.0241
49 H21 2.1896 1.4408 -2.4767 H 1 UNK 0.0241
50 H22 2.7544 2.6439 -0.2714 H 1 UNK 0.0582
51 H23 5.2416 -1.4631 0.7496 H 1 UNK 0.0655
52 H24 4.6983 2.8215 0.9876 H 1 UNK 0.0653
53 H25 -5.6537 1.5808 -0.9997 H 1 UNK 0.0872
54 H26 -6.2769 1.3125 0.6047 H 1 UNK 0.0872
@<TRIPOS>BOND
1 1 27 1
2 2 11 1
3 3 13 1
4 4 21 1
5 4 27 1
6 5 21 2
7 6 26 2
8 7 8 1
9 7 11 1
10 7 12 1
11 7 18 1
12 8 9 1
13 8 14 1
14 9 10 1
15 9 17 1
16 10 13 1
17 10 15 1
18 11 16 1
19 11 21 1
20 12 13 1
21 14 16 1
22 15 20 1
23 15 22 1
24 15 23 1
25 17 19 1
26 19 20 1
27 20 24 2
28 23 25 2
29 24 26 1
30 25 26 1
31 2 28 1
32 3 29 1
33 8 30 1
34 9 31 1
35 10 32 1
36 12 33 1
37 12 34 1
38 13 35 1
39 14 36 1
40 14 37 1
41 16 38 1
42 16 39 1
43 17 40 1
44 17 41 1
45 18 42 1
46 18 43 1
47 18 44 1
48 19 45 1
49 19 46 1
50 22 47 1
51 22 48 1
52 22 49 1
53 23 50 1
54 24 51 1
55 25 52 1
56 27 53 1
57 27 54 1
@<TRIPOS>MOLECULE
FDBD00734
28 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6032 -0.2421 -0.4731 O.3 1 UNK -0.4857
2 O1 -2.5680 0.3452 1.4351 O.3 1 UNK -0.3861
3 O2 -4.7286 0.6062 -0.3218 O.3 1 UNK -0.3923
4 O3 1.0982 1.9329 -0.1597 O.3 1 UNK -0.4915
5 C -2.8115 -0.6306 0.4193 C.3 1 UNK 0.1120
6 C1 -1.4813 -1.2532 0.0104 C.3 1 UNK 0.1177
7 C2 -3.4826 0.0702 -0.7546 C.3 1 UNK 0.0733
8 C3 0.7350 -0.4316 -0.2517 C.ar 1 UNK 0.1620
9 C4 1.5816 0.6609 -0.0948 C.ar 1 UNK 0.1615
10 C5 1.2347 -1.7282 -0.1863 C.ar 1 UNK -0.0163
11 C6 2.9427 0.4547 0.1299 C.ar 1 UNK -0.0163
12 C7 2.5959 -1.9343 0.0384 C.ar 1 UNK -0.0581
13 C8 3.4499 -0.8429 0.1965 C.ar 1 UNK -0.0581
14 C9 2.0371 2.9927 0.0124 C.3 1 UNK 0.0790
15 H -2.1398 -0.0791 2.1950 H 1 UNK 0.2100
16 H1 -5.1630 1.0547 -1.0641 H 1 UNK 0.2095
17 H2 -3.4527 -1.4126 0.7689 H 1 UNK 0.0650
18 H3 -1.0382 -1.7327 0.8581 H 1 UNK 0.0723
19 H4 -1.6512 -1.9726 -0.7632 H 1 UNK 0.0723
20 H5 -2.8544 0.8614 -1.1071 H 1 UNK 0.0584
21 H6 -3.6451 -0.6284 -1.5486 H 1 UNK 0.0584
22 H7 0.6010 -2.5343 -0.3035 H 1 UNK 0.0655
23 H8 3.5745 1.2623 0.2469 H 1 UNK 0.0655
24 H9 2.9711 -2.8944 0.0877 H 1 UNK 0.0619
25 H10 4.4569 -0.9955 0.3627 H 1 UNK 0.0619
26 H11 1.5312 3.9327 -0.0606 H 1 UNK 0.0660
27 H12 2.7874 2.9314 -0.7480 H 1 UNK 0.0660
28 H13 2.4970 2.9090 0.9749 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 6 1
2 1 8 1
3 2 5 1
4 3 7 1
5 4 9 1
6 4 14 1
7 5 6 1
8 5 7 1
9 8 9 ar
10 8 10 ar
11 9 11 ar
12 10 12 ar
13 11 13 ar
14 12 13 ar
15 2 15 1
16 3 16 1
17 5 17 1
18 6 18 1
19 6 19 1
20 7 20 1
21 7 21 1
22 10 22 1
23 11 23 1
24 12 24 1
25 13 25 1
26 14 26 1
27 14 27 1
28 14 28 1
@<TRIPOS>MOLECULE
FDBD00735
59 62 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.8636 2.6126 1.6755 S.3 1 UNK -0.1162
2 F 6.3354 -2.0553 -1.2659 F 1 UNK -0.1659
3 F1 5.4129 -3.4487 0.1340 F 1 UNK -0.1659
4 F2 4.3581 -2.8723 -1.6846 F 1 UNK -0.1659
5 O -9.6323 -0.9393 -1.2938 O.3 1 UNK -0.3898
6 N -3.5011 -0.1022 0.7501 N.4 1 UNK 0.2429
7 N1 -6.3249 -0.4923 0.2682 N.4 1 UNK 0.2443
8 C -3.9811 -1.1410 -0.1694 C.3 1 UNK 0.0095
9 C1 -4.4961 0.1544 1.7985 C.3 1 UNK 0.0095
10 C2 2.6952 -0.2169 1.3959 C.3 1 UNK 0.0189
11 C3 -5.8449 0.5479 1.1862 C.3 1 UNK 0.0095
12 C4 -5.3303 -0.7482 -0.7808 C.3 1 UNK 0.0095
13 C5 -2.2162 -0.4802 1.3353 C.3 1 UNK -0.0280
14 C6 3.6767 0.9692 1.6759 C.3 1 UNK 0.0385
15 C7 1.3929 0.1291 0.6829 C.2 1 UNK -0.0347
16 C8 -1.0783 -0.1590 0.3671 C.3 1 UNK 0.0063
17 C9 0.2482 -0.5209 0.9588 C.2 1 UNK -0.0746
18 C10 -7.6106 -0.1160 -0.3160 C.3 1 UNK -0.0078
19 C11 1.3876 1.2726 -0.2527 C.ar 1 UNK -0.0081
20 C12 3.3639 -1.3718 0.6694 C.2 1 UNK -0.0636
21 C13 2.0238 2.4721 0.1064 C.ar 1 UNK 0.0159
22 C14 4.8852 1.0200 0.7711 C.2 1 UNK -0.0695
23 C15 4.5393 -1.2711 0.0263 C.2 1 UNK 0.0513
24 C16 5.2578 -0.0165 0.0088 C.2 1 UNK -0.0533
25 C17 -8.3854 -1.3504 -0.7489 C.3 1 UNK 0.0841
26 C18 0.7445 1.1936 -1.4981 C.ar 1 UNK -0.0533
27 C19 1.9875 3.5760 -0.7540 C.ar 1 UNK -0.0477
28 C20 5.1654 -2.4203 -0.7031 C.3 1 UNK 0.4171
29 C21 0.7232 2.2923 -2.3584 C.ar 1 UNK -0.0611
30 C22 1.3400 3.4829 -1.9848 C.ar 1 UNK -0.0607
31 H -10.1358 -1.7197 -1.5738 H 1 UNK 0.2096
32 H1 -3.3645 0.7581 0.2194 H 1 UNK 0.2038
33 H2 -6.4604 -1.3524 0.7994 H 1 UNK 0.2038
34 H3 -4.0939 -2.0595 0.3677 H 1 UNK 0.0868
35 H4 -3.2680 -1.2552 -0.9589 H 1 UNK 0.0868
36 H5 -4.1493 0.9506 2.4236 H 1 UNK 0.0868
37 H6 -4.6280 -0.7396 2.3715 H 1 UNK 0.0868
38 H7 2.4195 -0.5078 2.3880 H 1 UNK 0.0405
39 H8 -6.5606 0.6809 1.9704 H 1 UNK 0.0868
40 H9 -5.7196 1.4579 0.6375 H 1 UNK 0.0868
41 H10 -5.2045 0.1373 -1.3681 H 1 UNK 0.0868
42 H11 -5.6771 -1.5551 -1.3919 H 1 UNK 0.0868
43 H12 -2.2177 -1.5299 1.5426 H 1 UNK 0.0817
44 H13 -2.0698 0.0716 2.2403 H 1 UNK 0.0817
45 H14 4.0208 0.7506 2.6652 H 1 UNK 0.0468
46 H15 -1.0899 0.8884 0.1487 H 1 UNK 0.0359
47 H16 -1.2199 -0.7300 -0.5266 H 1 UNK 0.0359
48 H17 0.2866 -1.3152 1.6166 H 1 UNK 0.0577
49 H18 -7.4401 0.5085 -1.1680 H 1 UNK 0.0837
50 H19 -8.1828 0.4089 0.4202 H 1 UNK 0.0837
51 H20 2.8873 -2.2872 0.6700 H 1 UNK 0.0584
52 H21 5.4451 1.8863 0.7390 H 1 UNK 0.0583
53 H22 6.0796 0.0831 -0.6074 H 1 UNK 0.0620
54 H23 -7.8274 -1.8841 -1.4897 H 1 UNK 0.0610
55 H24 -8.5491 -1.9911 0.0923 H 1 UNK 0.0610
56 H25 0.2831 0.3146 -1.7802 H 1 UNK 0.0624
57 H26 2.4411 4.4604 -0.4764 H 1 UNK 0.0629
58 H27 0.2496 2.2220 -3.2726 H 1 UNK 0.0618
59 H28 1.3179 4.2967 -2.6191 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 14 1
2 1 21 1
3 2 28 1
4 3 28 1
5 4 28 1
6 5 25 1
7 6 8 1
8 6 9 1
9 6 13 1
10 7 11 1
11 7 12 1
12 7 18 1
13 8 12 1
14 9 11 1
15 10 14 1
16 10 15 1
17 10 20 1
18 13 16 1
19 14 22 1
20 15 17 2
21 15 19 1
22 16 17 1
23 18 25 1
24 19 21 ar
25 19 26 ar
26 20 23 2
27 21 27 ar
28 22 24 2
29 23 24 1
30 23 28 1
31 26 29 ar
32 27 30 ar
33 29 30 ar
34 5 31 1
35 6 32 1
36 7 33 1
37 8 34 1
38 8 35 1
39 9 36 1
40 9 37 1
41 10 38 1
42 11 39 1
43 11 40 1
44 12 41 1
45 12 42 1
46 13 43 1
47 13 44 1
48 14 45 1
49 16 46 1
50 16 47 1
51 17 48 1
52 18 49 1
53 18 50 1
54 20 51 1
55 22 52 1
56 24 53 1
57 25 54 1
58 25 55 1
59 26 56 1
60 27 57 1
61 29 58 1
62 30 59 1
@<TRIPOS>MOLECULE
FDBD00736
53 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -5.0276 -0.5367 1.7173 S.2 1 UNK -0.1013
2 O -3.6054 -1.6282 -1.4873 O.co2 1 UNK -0.5449
3 O1 -3.3336 -0.0124 -3.0644 O.co2 1 UNK -0.5449
4 O2 3.3091 -4.9062 1.6025 O.co2 1 UNK -0.5446
5 O3 1.2975 -5.6627 0.8626 O.co2 1 UNK -0.5446
6 N 1.0590 1.3459 -0.7322 N.4 1 UNK -0.1746
7 N1 0.8670 2.9299 0.8126 N.4 1 UNK -0.3064
8 C 1.7060 2.1610 0.1545 C.3 1 UNK 0.2588
9 C1 3.2050 2.1427 0.3178 C.3 1 UNK 0.0503
10 C2 3.7820 3.5602 0.3670 C.3 1 UNK -0.0422
11 C3 1.6922 0.3828 -1.6075 C.3 1 UNK 0.1781
12 C4 -0.2777 1.6116 -0.6329 C.3 1 UNK 0.2258
13 C5 5.3050 3.5349 0.4968 C.3 1 UNK -0.0554
14 C6 1.8111 -0.9644 -0.9475 C.3 1 UNK 0.0173
15 C7 -0.3712 2.5920 0.3268 C.3 1 UNK 0.0784
16 C8 -1.2098 0.9255 -1.4258 C.2 1 UNK 0.0164
17 C9 -2.2303 0.1772 -0.9280 C.2 1 UNK -0.0140
18 C10 5.8871 4.9393 0.5056 C.3 1 UNK -0.0653
19 C11 0.7845 -1.8992 -1.0820 C.3 1 UNK -0.0520
20 C12 2.9465 -1.2778 -0.2004 C.3 1 UNK -0.0520
21 C13 -2.5499 -0.0414 0.5370 C.3 1 UNK 0.0057
22 C14 0.8936 -3.1476 -0.4695 C.3 1 UNK -0.0524
23 C15 3.0554 -2.5263 0.4122 C.3 1 UNK -0.0524
24 C16 2.0291 -3.4611 0.2776 C.3 1 UNK -0.0027
25 C17 -3.8862 0.5104 0.9872 C.ar 1 UNK -0.0059
26 C18 -3.1027 -0.4612 -1.9522 C.2 1 UNK 0.0682
27 C19 -4.3553 1.8023 0.8945 C.ar 1 UNK -0.0512
28 C20 2.1425 -4.7631 0.9159 C.2 1 UNK 0.0717
29 C21 -5.6689 1.9343 1.4302 C.ar 1 UNK -0.0545
30 C22 -6.1539 0.7382 1.9116 C.ar 1 UNK -0.0241
31 H 1.0799 3.6000 1.5017 H 1 UNK 0.1708
32 H1 3.6383 1.6195 -0.5089 H 1 UNK 0.0389
33 H2 3.4359 1.6542 1.2414 H 1 UNK 0.0389
34 H3 3.3688 4.0758 1.2086 H 1 UNK 0.0271
35 H4 3.5287 4.0601 -0.5445 H 1 UNK 0.0271
36 H5 2.6707 0.7337 -1.8613 H 1 UNK 0.1086
37 H6 1.0878 0.2761 -2.4840 H 1 UNK 0.1086
38 H7 5.7154 2.9936 -0.3299 H 1 UNK 0.0263
39 H8 5.5550 3.0622 1.4236 H 1 UNK 0.0263
40 H9 -1.2571 3.0182 0.6408 H 1 UNK 0.0876
41 H10 -1.1150 0.9929 -2.4512 H 1 UNK 0.0687
42 H11 5.6478 5.4303 -0.4145 H 1 UNK 0.0230
43 H12 6.9501 4.8841 0.6145 H 1 UNK 0.0230
44 H13 5.4731 5.4919 1.3230 H 1 UNK 0.0230
45 H14 -0.0556 -1.6672 -1.6346 H 1 UNK 0.0623
46 H15 3.7059 -0.5861 -0.1009 H 1 UNK 0.0623
47 H16 -1.7837 0.4280 1.1180 H 1 UNK 0.0367
48 H17 -2.5996 -1.1008 0.6785 H 1 UNK 0.0367
49 H18 0.1342 -3.8393 -0.5691 H 1 UNK 0.0624
50 H19 3.8954 -2.7583 0.9650 H 1 UNK 0.0624
51 H20 -3.8184 2.5828 0.4851 H 1 UNK 0.0626
52 H21 -6.1952 2.8217 1.4547 H 1 UNK 0.0623
53 H22 -7.0863 0.6240 2.3390 H 1 UNK 0.0693
@<TRIPOS>BOND
1 1 25 ar
2 1 30 ar
3 2 26 ar
4 3 26 ar
5 4 28 ar
6 5 28 ar
7 6 8 1
8 6 11 1
9 6 12 1
10 7 8 1
11 7 15 1
12 8 9 1
13 9 10 1
14 10 13 1
15 11 14 1
16 12 15 1
17 12 16 1
18 13 18 1
19 14 19 1
20 14 20 1
21 16 17 2
22 17 21 1
23 17 26 1
24 19 22 1
25 20 23 1
26 21 25 1
27 22 24 1
28 23 24 1
29 24 28 1
30 25 27 ar
31 27 29 ar
32 29 30 ar
33 7 31 1
34 9 32 1
35 9 33 1
36 10 34 1
37 10 35 1
38 11 36 1
39 11 37 1
40 13 38 1
41 13 39 1
42 15 40 1
43 16 41 1
44 18 42 1
45 18 43 1
46 18 44 1
47 19 45 1
48 20 46 1
49 21 47 1
50 21 48 1
51 22 49 1
52 23 50 1
53 27 51 1
54 29 52 1
55 30 53 1
@<TRIPOS>MOLECULE
FDBD00737
144 147 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 7.4753 -11.6232 -1.3054 C.3 1 UNK -0.0238
2 C1 7.5719 -13.1161 -0.9214 C.3 1 UNK 0.1233
3 C2 6.5003 -10.8641 -0.3907 C.3 1 UNK -0.0494
4 N 6.3153 -13.7266 -0.4824 N.am 1 UNK -0.2815
5 C3 5.1181 -11.5118 -0.5621 C.3 1 UNK -0.0370
6 C4 5.1800 -12.9460 -0.0068 C.3 1 UNK 0.0159
7 C5 8.5492 -13.2845 0.2107 C.2 1 UNK 0.3281
8 O 8.4655 -12.5966 1.2155 O.2 1 UNK -0.2487
9 O1 7.2083 -15.7804 -0.7008 O.2 1 UNK -0.2666
10 C6 6.2597 -15.0803 -0.3832 C.2 1 UNK 0.2883
11 C7 5.0731 -15.7990 0.1258 C.2 1 UNK 0.2760
12 O2 3.9767 -15.2625 0.1425 O.2 1 UNK -0.2814
13 C8 10.3517 -14.4948 1.1261 C.3 1 UNK 0.1123
14 C9 11.0974 -15.8022 0.7846 C.3 1 UNK 0.0438
15 O3 9.4565 -14.2525 0.0223 O.3 1 UNK -0.4594
16 C10 12.0261 -12.9959 -0.0745 C.3 1 UNK -0.0442
17 O4 9.6945 -16.9780 -0.7340 O.2 1 UNK -0.2967
18 C11 11.4327 -13.3999 1.2920 C.3 1 UNK -0.0060
19 C12 10.1499 -16.9056 0.3953 C.2 1 UNK 0.1433
20 C13 13.3224 -11.0112 0.8194 C.3 1 UNK -0.0477
21 C14 13.4241 -12.3596 0.0747 C.3 1 UNK -0.0382
22 C15 10.9403 -12.1651 2.0719 C.3 1 UNK -0.0590
23 C16 15.2662 -10.1023 -0.5024 C.3 1 UNK 0.0813
24 C17 15.3941 -11.4493 -1.2419 C.3 1 UNK 0.0844
25 C18 14.7063 -10.3381 0.9141 C.3 1 UNK -0.0242
26 C19 14.0056 -12.1189 -1.3337 C.3 1 UNK -0.0213
27 O5 5.4337 -18.0616 -0.5046 O.3 1 UNK -0.3387
28 C20 5.2170 -17.2107 0.6369 C.3 1 UNK 0.2399
29 C21 5.5961 -19.4478 -0.1525 C.3 1 UNK 0.0651
30 C22 4.3301 -19.9655 0.5632 C.3 1 UNK -0.0260
31 C23 3.9464 -17.6454 1.4054 C.3 1 UNK 0.0183
32 C24 4.0632 -19.1223 1.8225 C.3 1 UNK -0.0428
33 C25 5.8021 -20.2392 -1.4608 C.3 1 UNK 0.0037
34 C26 5.6263 -21.7601 -1.2540 C.3 1 UNK 0.0817
35 O6 5.4082 -22.4206 -2.5062 O.3 1 UNK -0.3754
36 C27 6.7448 -22.4183 0.9429 C.3 1 UNK -0.0411
37 C28 6.8216 -22.3444 -0.5556 C.2 1 UNK -0.0442
38 C29 7.8917 -22.7763 -1.2295 C.2 1 UNK -0.0604
39 C30 4.1665 -21.9948 -3.0771 C.3 1 UNK 0.0372
40 C31 3.7420 -16.7777 2.6632 C.3 1 UNK -0.0571
41 C32 9.7980 -17.9306 1.4350 C.3 1 UNK 0.0332
42 C33 9.2960 -17.2916 2.7433 C.3 1 UNK -0.0522
43 C34 10.9973 -18.7990 1.6806 C.2 1 UNK -0.0726
44 C35 10.9639 -20.1178 1.4764 C.2 1 UNK -0.0449
45 C36 9.7173 -20.8285 1.0311 C.3 1 UNK -0.0413
46 C37 12.1934 -20.9581 1.6738 C.3 1 UNK 0.1090
47 C38 12.6309 -21.6022 0.3419 C.3 1 UNK 0.1457
48 O7 12.4208 -20.6914 -0.7467 O.3 1 UNK -0.3694
49 O8 11.9338 -21.9769 2.6434 O.3 1 UNK -0.3845
50 C39 14.0701 -22.0401 0.4233 C.2 1 UNK 0.1674
51 C40 9.0633 -23.3600 -0.5611 C.2 1 UNK -0.0617
52 C41 10.1966 -23.6455 -1.2052 C.2 1 UNK -0.0620
53 C42 14.4194 -23.0943 1.4413 C.3 1 UNK 0.0179
54 C43 13.6133 -24.3973 1.2578 C.3 1 UNK -0.0376
55 C44 12.5735 -21.3677 -1.9988 C.3 1 UNK 0.0375
56 O9 14.9200 -21.5589 -0.3090 O.2 1 UNK -0.2943
57 C45 11.3314 -24.2130 -0.4665 C.2 1 UNK -0.0654
58 C46 12.5432 -24.3731 -1.0038 C.2 1 UNK -0.0812
59 C47 13.6889 -24.9136 -0.1946 C.3 1 UNK -0.0248
60 C48 15.9273 -23.4150 1.4336 C.3 1 UNK -0.0556
61 C49 13.6167 -26.4519 -0.1958 C.3 1 UNK -0.0589
62 O10 16.5515 -9.4827 -0.4063 O.3 1 UNK -0.3892
63 O11 15.9281 -11.2211 -2.5507 O.3 1 UNK -0.3772
64 C50 16.1960 -12.4686 -3.1989 C.3 1 UNK 0.0369
65 O12 6.3477 -17.2597 1.5165 O.3 1 UNK -0.3583
66 H 7.1337 -11.5464 -2.3165 H 1 UNK 0.0288
67 H1 8.4458 -11.1864 -1.1950 H 1 UNK 0.0288
68 H2 7.8761 -13.6070 -1.8222 H 1 UNK 0.0616
69 H3 6.4595 -9.8330 -0.6738 H 1 UNK 0.0266
70 H4 6.8194 -10.9147 0.6294 H 1 UNK 0.0266
71 H5 4.8573 -11.5371 -1.5995 H 1 UNK 0.0280
72 H6 4.3793 -10.9454 -0.0346 H 1 UNK 0.0280
73 H7 5.2359 -12.8897 1.0603 H 1 UNK 0.0465
74 H8 4.2992 -13.4458 -0.3522 H 1 UNK 0.0465
75 H9 9.7768 -14.5240 2.0280 H 1 UNK 0.0741
76 H10 11.6580 -16.1141 1.6409 H 1 UNK 0.0378
77 H11 11.7401 -15.6086 -0.0487 H 1 UNK 0.0378
78 H12 12.1061 -13.8681 -0.6891 H 1 UNK 0.0272
79 H13 11.3761 -12.2714 -0.5188 H 1 UNK 0.0272
80 H14 12.2081 -13.8348 1.8874 H 1 UNK 0.0334
81 H15 12.6532 -10.3662 0.2892 H 1 UNK 0.0269
82 H16 12.9574 -11.1903 1.8091 H 1 UNK 0.0269
83 H17 14.0565 -13.0158 0.6353 H 1 UNK 0.0302
84 H18 10.1582 -11.6845 1.5221 H 1 UNK 0.0234
85 H19 11.7525 -11.4819 2.2079 H 1 UNK 0.0234
86 H20 10.5683 -12.4716 3.0272 H 1 UNK 0.0234
87 H21 14.6015 -9.4647 -1.0469 H 1 UNK 0.0619
88 H22 16.0545 -12.0990 -0.7065 H 1 UNK 0.0622
89 H23 15.3737 -10.9720 1.4596 H 1 UNK 0.0291
90 H24 14.6104 -9.3993 1.4185 H 1 UNK 0.0291
91 H25 13.3440 -11.4823 -1.8831 H 1 UNK 0.0294
92 H26 14.1095 -13.0614 -1.8295 H 1 UNK 0.0294
93 H27 6.4317 -19.5677 0.5050 H 1 UNK 0.0598
94 H28 4.4735 -20.9880 0.8439 H 1 UNK 0.0290
95 H29 3.4929 -19.8879 -0.0985 H 1 UNK 0.0290
96 H30 3.1054 -17.5180 0.7562 H 1 UNK 0.0355
97 H31 4.8718 -19.2394 2.5134 H 1 UNK 0.0270
98 H32 3.1575 -19.4431 2.2934 H 1 UNK 0.0270
99 H33 6.7908 -20.0525 -1.8249 H 1 UNK 0.0318
100 H34 5.0622 -19.9144 -2.1623 H 1 UNK 0.0318
101 H35 4.7659 -21.9130 -0.6365 H 1 UNK 0.0644
102 H36 5.8074 -22.0210 1.2720 H 1 UNK 0.0275
103 H37 7.5433 -21.8480 1.3695 H 1 UNK 0.0275
104 H38 6.8290 -23.4385 1.2545 H 1 UNK 0.0275
105 H39 7.8956 -22.6970 -2.2584 H 1 UNK 0.0618
106 H40 4.0137 -22.4938 -4.0112 H 1 UNK 0.0524
107 H41 4.1918 -20.9372 -3.2377 H 1 UNK 0.0524
108 H42 3.3658 -22.2351 -2.4092 H 1 UNK 0.0524
109 H43 4.5785 -16.8982 3.3194 H 1 UNK 0.0234
110 H44 2.8478 -17.0827 3.1655 H 1 UNK 0.0234
111 H45 3.6578 -15.7499 2.3777 H 1 UNK 0.0234
112 H46 8.9877 -18.5249 1.0675 H 1 UNK 0.0417
113 H47 10.0686 -16.6806 3.1612 H 1 UNK 0.0239
114 H48 9.0346 -18.0615 3.4389 H 1 UNK 0.0239
115 H49 8.4360 -16.6887 2.5387 H 1 UNK 0.0239
116 H50 11.8713 -18.3649 2.0164 H 1 UNK 0.0579
117 H51 8.9208 -20.1213 0.9288 H 1 UNK 0.0275
118 H52 9.4482 -21.5660 1.7581 H 1 UNK 0.0275
119 H53 9.8951 -21.3042 0.0893 H 1 UNK 0.0275
120 H54 12.9844 -20.3282 2.0236 H 1 UNK 0.0671
121 H55 12.0321 -22.4703 0.1611 H 1 UNK 0.0705
122 H56 11.2168 -22.5487 2.3275 H 1 UNK 0.2103
123 H57 9.0071 -23.5576 0.4502 H 1 UNK 0.0618
124 H58 10.2751 -23.4680 -2.2188 H 1 UNK 0.0617
125 H59 14.1539 -22.6760 2.3897 H 1 UNK 0.0376
126 H60 12.5896 -24.2101 1.5067 H 1 UNK 0.0277
127 H61 14.0330 -25.1432 1.8999 H 1 UNK 0.0277
128 H62 12.4140 -20.6761 -2.7995 H 1 UNK 0.0524
129 H63 11.8587 -22.1611 -2.0651 H 1 UNK 0.0524
130 H64 13.5620 -21.7715 -2.0679 H 1 UNK 0.0524
131 H65 11.1857 -24.5016 0.5136 H 1 UNK 0.0615
132 H66 12.6961 -24.1211 -1.9928 H 1 UNK 0.0575
133 H67 14.6113 -24.5860 -0.6267 H 1 UNK 0.0341
134 H68 16.1981 -23.8337 0.4869 H 1 UNK 0.0236
135 H69 16.1465 -24.1177 2.2102 H 1 UNK 0.0236
136 H70 16.4840 -22.5162 1.5984 H 1 UNK 0.0236
137 H71 12.6905 -26.7658 0.2385 H 1 UNK 0.0235
138 H72 14.4306 -26.8476 0.3751 H 1 UNK 0.0235
139 H73 13.6788 -26.8111 -1.2018 H 1 UNK 0.0235
140 H74 17.1533 -10.0614 0.0874 H 1 UNK 0.2099
141 H75 16.5942 -12.2851 -4.1749 H 1 UNK 0.0524
142 H76 15.2883 -13.0287 -3.2835 H 1 UNK 0.0524
143 H77 16.9058 -13.0247 -2.6228 H 1 UNK 0.0524
144 H78 7.1442 -16.9872 1.0347 H 1 UNK 0.2132
@<TRIPOS>BOND
1 2 1 1
2 7 2 1
3 1 3 1
4 2 4 1
5 3 5 1
6 4 6 1
7 6 5 1
8 15 7 1
9 7 8 2
10 4 10 am
11 10 9 2
12 10 11 1
13 11 12 2
14 18 13 1
15 13 14 1
16 14 19 1
17 13 15 1
18 21 16 1
19 16 18 1
20 18 22 1
21 19 17 2
22 25 20 1
23 20 21 1
24 21 26 1
25 23 62 1
26 23 24 1
27 24 63 1
28 25 23 1
29 26 24 1
30 11 28 1
31 28 27 1
32 28 65 1
33 27 29 1
34 29 33 1
35 29 30 1
36 28 31 1
37 31 40 1
38 30 32 1
39 32 31 1
40 33 34 1
41 34 35 1
42 34 37 1
43 37 36 1
44 37 38 2
45 35 39 1
46 19 41 1
47 41 42 1
48 41 43 1
49 43 44 2
50 44 46 1
51 44 45 1
52 46 49 1
53 46 47 1
54 47 48 1
55 47 50 1
56 38 51 1
57 51 52 2
58 50 53 1
59 53 60 1
60 53 54 1
61 54 59 1
62 48 55 1
63 50 56 2
64 52 57 1
65 57 58 2
66 59 58 1
67 59 61 1
68 63 64 1
69 1 66 1
70 1 67 1
71 2 68 1
72 3 69 1
73 3 70 1
74 5 71 1
75 5 72 1
76 6 73 1
77 6 74 1
78 13 75 1
79 14 76 1
80 14 77 1
81 16 78 1
82 16 79 1
83 18 80 1
84 20 81 1
85 20 82 1
86 21 83 1
87 22 84 1
88 22 85 1
89 22 86 1
90 23 87 1
91 24 88 1
92 25 89 1
93 25 90 1
94 26 91 1
95 26 92 1
96 29 93 1
97 30 94 1
98 30 95 1
99 31 96 1
100 32 97 1
101 32 98 1
102 33 99 1
103 33 100 1
104 34 101 1
105 36 102 1
106 36 103 1
107 36 104 1
108 38 105 1
109 39 106 1
110 39 107 1
111 39 108 1
112 40 109 1
113 40 110 1
114 40 111 1
115 41 112 1
116 42 113 1
117 42 114 1
118 42 115 1
119 43 116 1
120 45 117 1
121 45 118 1
122 45 119 1
123 46 120 1
124 47 121 1
125 49 122 1
126 51 123 1
127 52 124 1
128 53 125 1
129 54 126 1
130 54 127 1
131 55 128 1
132 55 129 1
133 55 130 1
134 57 131 1
135 58 132 1
136 59 133 1
137 60 134 1
138 60 135 1
139 60 136 1
140 61 137 1
141 61 138 1
142 61 139 1
143 62 140 1
144 64 141 1
145 64 142 1
146 64 143 1
147 65 144 1
@<TRIPOS>MOLECULE
FDBD00738
64 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -7.0962 5.5960 0.4022 Cl 1 UNK -0.0835
2 Cl1 7.1659 5.5609 -0.3987 Cl 1 UNK -0.0835
3 N -3.2666 -2.2017 1.2079 N.pl3 1 UNK -0.1104
4 N1 3.2431 -2.1892 -1.2146 N.pl3 1 UNK -0.1104
5 N2 -5.0751 -0.9586 0.7377 N.pl3 1 UNK -0.0033
6 N3 5.0649 -0.9683 -0.7377 N.pl3 1 UNK -0.0033
7 N4 -5.4037 -2.9330 2.0029 N.pl3 1 UNK -0.2860
8 N5 5.3743 -2.9477 -2.0000 N.pl3 1 UNK -0.2860
9 N6 -6.0070 0.0103 -1.2350 N.pl3 1 UNK -0.2432
10 N7 6.0004 -0.0095 1.2381 N.pl3 1 UNK -0.2432
11 N8 -5.3675 -2.1704 -1.3004 N.pl3 1 UNK -0.2883
12 N9 5.3335 -2.1819 1.3025 N.pl3 1 UNK -0.2883
13 C -0.7759 -3.3529 0.0985 C.3 1 UNK -0.0500
14 C1 0.7407 -3.3389 -0.1070 C.3 1 UNK -0.0500
15 C2 -1.1339 -3.3438 1.5876 C.3 1 UNK -0.0186
16 C3 1.0991 -3.3075 -1.5956 C.3 1 UNK -0.0186
17 C4 -2.6399 -3.3714 1.8260 C.3 1 UNK 0.1048
18 C5 2.6045 -3.3515 -1.8345 C.3 1 UNK 0.1048
19 C6 -4.5471 -2.0857 1.3344 C.cat 1 UNK 0.4249
20 C7 4.5254 -2.0891 -1.3358 C.cat 1 UNK 0.4249
21 C8 -5.4628 -1.0399 -0.5092 C.cat 1 UNK 0.3944
22 C9 5.4462 -1.0533 0.5108 C.cat 1 UNK 0.3944
23 C10 -6.2650 1.3418 -0.8447 C.ar 1 UNK 0.1001
24 C11 6.2766 1.3184 0.8480 C.ar 1 UNK 0.1001
25 C12 -6.5908 1.6289 0.4807 C.ar 1 UNK -0.0218
26 C13 6.6115 1.6004 -0.4763 C.ar 1 UNK -0.0218
27 C14 -6.1959 2.3703 -1.7846 C.ar 1 UNK -0.0218
28 C15 6.2164 2.3485 1.7866 C.ar 1 UNK -0.0218
29 C16 -6.8474 2.9445 0.8666 C.ar 1 UNK -0.0401
30 C17 6.8862 2.9125 -0.8621 C.ar 1 UNK -0.0401
31 C18 -6.4526 3.6859 -1.3988 C.ar 1 UNK -0.0401
32 C19 6.4911 3.6604 1.4010 C.ar 1 UNK -0.0401
33 C20 -6.7784 3.9730 -0.0732 C.ar 1 UNK 0.0412
34 C21 6.8259 3.9424 0.0766 C.ar 1 UNK 0.0412
35 H -5.0539 -3.7441 2.4376 H 1 UNK 0.2548
36 H1 -6.3655 -2.7273 2.0458 H 1 UNK 0.2548
37 H2 5.0163 -3.7547 -2.4356 H 1 UNK 0.2548
38 H3 6.3388 -2.7541 -2.0389 H 1 UNK 0.2548
39 H4 -6.2502 -0.2066 -2.1640 H 1 UNK 0.2648
40 H5 6.2370 -0.2288 2.1682 H 1 UNK 0.2648
41 H6 -4.9989 -3.0032 -0.9266 H 1 UNK 0.2547
42 H7 -5.6683 -2.1422 -2.2374 H 1 UNK 0.2547
43 H8 4.9561 -3.0104 0.9278 H 1 UNK 0.2547
44 H9 5.6307 -2.1567 2.2407 H 1 UNK 0.2547
45 H10 -1.1809 -4.2347 -0.3523 H 1 UNK 0.0266
46 H11 -1.1869 -2.4746 -0.3538 H 1 UNK 0.0266
47 H12 1.1606 -4.2186 0.3343 H 1 UNK 0.0266
48 H13 1.1365 -2.4585 0.3548 H 1 UNK 0.0266
49 H14 -0.7323 -2.4570 2.0317 H 1 UNK 0.0297
50 H15 -0.7187 -4.2265 2.0273 H 1 UNK 0.0297
51 H16 0.7099 -2.4073 -2.0234 H 1 UNK 0.0297
52 H17 0.6719 -4.1762 -2.0514 H 1 UNK 0.0297
53 H18 -3.0503 -4.2615 1.3967 H 1 UNK 0.0693
54 H19 -2.8290 -3.3556 2.8790 H 1 UNK 0.0693
55 H20 3.0053 -4.2465 -1.4065 H 1 UNK 0.0693
56 H21 2.7940 -3.3369 -2.8875 H 1 UNK 0.0693
57 H22 -6.6420 0.8679 1.1759 H 1 UNK 0.0652
58 H23 6.6561 0.8383 -1.1708 H 1 UNK 0.0652
59 H24 -5.9549 2.1578 -2.7653 H 1 UNK 0.0652
60 H25 5.9686 2.1399 2.7664 H 1 UNK 0.0652
61 H26 -7.0883 3.1569 1.8473 H 1 UNK 0.0633
62 H27 7.1340 3.1212 -1.8419 H 1 UNK 0.0633
63 H28 -6.4015 4.4468 -2.0940 H 1 UNK 0.0633
64 H29 6.4467 4.4224 2.0955 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 33 1
2 2 34 1
3 3 17 1
4 3 19 2
5 4 18 1
6 4 20 2
7 5 19 1
8 5 21 2
9 6 20 1
10 6 22 2
11 7 19 1
12 8 20 1
13 9 21 1
14 9 23 1
15 10 22 1
16 10 24 1
17 11 21 1
18 12 22 1
19 13 14 1
20 13 15 1
21 14 16 1
22 15 17 1
23 16 18 1
24 23 25 ar
25 23 27 ar
26 24 26 ar
27 24 28 ar
28 25 29 ar
29 26 30 ar
30 27 31 ar
31 28 32 ar
32 29 33 ar
33 30 34 ar
34 31 33 ar
35 32 34 ar
36 7 35 1
37 7 36 1
38 8 37 1
39 8 38 1
40 9 39 1
41 10 40 1
42 11 41 1
43 11 42 1
44 12 43 1
45 12 44 1
46 13 45 1
47 13 46 1
48 14 47 1
49 14 48 1
50 15 49 1
51 15 50 1
52 16 51 1
53 16 52 1
54 17 53 1
55 17 54 1
56 18 55 1
57 18 56 1
58 25 57 1
59 26 58 1
60 27 59 1
61 28 60 1
62 29 61 1
63 30 62 1
64 31 63 1
65 32 64 1
@<TRIPOS>MOLECULE
FDBD00739
26 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.3375 -1.0942 -0.8826 S.3 1 UNK -0.1180
2 F 2.3201 2.5586 -0.2266 F 1 UNK -0.1909
3 O -1.7324 0.1435 0.8269 O.3 1 UNK -0.3030
4 O1 -3.4381 1.9339 -0.4484 O.3 1 UNK -0.3916
5 O2 1.1662 -2.6416 0.2992 O.2 1 UNK -0.1731
6 N 0.3986 -0.4738 0.1106 N.am 1 UNK -0.0667
7 N1 2.7389 -1.0143 0.1070 N.am 1 UNK 0.0956
8 N2 4.3427 0.6636 -0.0915 N.pl3 1 UNK -0.2454
9 C -0.9742 -0.8873 0.1837 C.3 1 UNK 0.2762
10 C1 -1.5657 -1.1113 -1.2000 C.3 1 UNK 0.0856
11 C2 -3.1237 -0.1608 0.6564 C.3 1 UNK 0.1341
12 C3 -3.9080 1.1381 0.6277 C.3 1 UNK 0.0800
13 C4 0.6991 0.8624 -0.0249 C.2 1 UNK 0.2167
14 C5 1.4210 -1.4416 0.1787 C.2 1 UNK 0.6206
15 C6 1.9606 1.2707 -0.0944 C.2 1 UNK 0.2736
16 C7 3.0324 0.2541 -0.0217 C.2 1 UNK 0.3516
17 H -3.9340 2.7672 -0.4749 H 1 UNK 0.2095
18 H1 5.0688 0.0004 -0.0447 H 1 UNK 0.2884
19 H2 4.5550 1.6200 -0.1883 H 1 UNK 0.2884
20 H3 -1.0149 -1.8065 0.7299 H 1 UNK 0.1419
21 H4 -1.2865 -0.3256 -1.8705 H 1 UNK 0.0469
22 H5 -1.2269 -2.0135 -1.6649 H 1 UNK 0.0469
23 H6 -3.4861 -0.7588 1.4663 H 1 UNK 0.0738
24 H7 -4.9480 0.9269 0.4911 H 1 UNK 0.0592
25 H8 -3.7761 1.6622 1.5512 H 1 UNK 0.0592
26 H9 -0.0647 1.5548 -0.0730 H 1 UNK 0.1406
@<TRIPOS>BOND
1 1 10 1
2 1 11 1
3 2 15 1
4 3 9 1
5 3 11 1
6 4 12 1
7 5 14 2
8 6 9 1
9 6 13 1
10 6 14 am
11 7 14 1
12 7 16 2
13 8 16 1
14 9 10 1
15 11 12 1
16 13 15 2
17 15 16 1
18 4 17 1
19 8 18 1
20 8 19 1
21 9 20 1
22 10 21 1
23 10 22 1
24 11 23 1
25 12 24 1
26 12 25 1
27 13 26 1
@<TRIPOS>MOLECULE
FDBD00740
23 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -2.7253 2.3981 0.0362 Cl 1 UNK -0.0815
2 S 2.4192 -1.1742 0.0118 S.O2 1 UNK 0.1017
3 S1 -2.9783 -0.8233 0.0959 S.O2 1 UNK 0.0574
4 O 2.3684 -1.9171 -1.2345 O.2 1 UNK -0.1462
5 O1 2.4092 -1.8751 1.2831 O.2 1 UNK -0.1462
6 O2 -2.7811 -2.1384 0.6844 O.2 1 UNK -0.1532
7 O3 -3.9596 0.0883 0.6621 O.2 1 UNK -0.1532
8 N 2.3558 1.8403 -0.0376 N.pl3 1 UNK -0.3026
9 N1 3.7005 -0.1643 -0.0261 N.2 1 UNK -0.1214
10 N2 -3.2891 -1.0027 -1.5733 N.3 1 UNK -0.2035
11 C 0.9686 -0.1616 0.0183 C.ar 1 UNK 0.1355
12 C1 1.0993 1.2288 -0.0073 C.ar 1 UNK 0.0607
13 C2 -1.4286 -0.0061 0.0545 C.ar 1 UNK 0.1252
14 C3 -0.2772 -0.7889 0.0489 C.ar 1 UNK -0.0052
15 C4 -0.0699 1.9979 -0.0011 C.ar 1 UNK -0.0183
16 C5 -1.3259 1.3848 0.0292 C.ar 1 UNK 0.0691
17 C6 3.5141 1.1136 -0.0444 C.2 1 UNK 0.1076
18 H 2.4084 2.8232 -0.0545 H 1 UNK 0.1531
19 H1 -4.1833 -1.4757 -1.7037 H 1 UNK 0.1442
20 H2 -2.5462 -1.5564 -1.9999 H 1 UNK 0.1442
21 H3 -0.3443 -1.8186 0.0671 H 1 UNK 0.0658
22 H4 -0.0043 3.0277 -0.0191 H 1 UNK 0.0652
23 H5 4.3785 1.6769 -0.0679 H 1 UNK 0.1017
@<TRIPOS>BOND
1 1 16 1
2 2 4 2
3 2 5 2
4 2 9 1
5 2 11 1
6 3 6 2
7 3 7 2
8 3 10 1
9 3 13 1
10 8 12 1
11 8 17 1
12 9 17 2
13 11 12 ar
14 11 14 ar
15 12 15 ar
16 13 14 ar
17 13 16 ar
18 15 16 ar
19 8 18 1
20 10 19 1
21 10 20 1
22 14 21 1
23 15 22 1
24 17 23 1
@<TRIPOS>MOLECULE
FDBD00741
62 64 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.1460 -2.9910 -1.5375 O.2 1 UNK -0.2694
2 O1 -5.7708 -0.3780 -1.8020 O.co2 1 UNK -0.5479
3 O2 -3.7319 0.3849 -2.4777 O.co2 1 UNK -0.5479
4 O3 3.7288 -2.8110 0.9195 O.3 1 UNK -0.4610
5 O4 1.9222 -2.2667 2.2436 O.2 1 UNK -0.2444
6 N -2.4490 -0.9075 -0.5359 N.am 1 UNK -0.2840
7 N1 0.4408 -2.0767 -0.1005 N.4 1 UNK 0.2457
8 C -3.9078 -1.0340 -0.5243 C.3 1 UNK 0.0699
9 C1 -4.5278 -0.5787 0.7931 C.3 1 UNK -0.0034
10 C2 -1.8666 0.3666 -0.0834 C.3 1 UNK 0.0408
11 C3 -3.9799 0.7349 1.2792 C.ar 1 UNK -0.0406
12 C4 -2.7108 1.1696 0.8710 C.ar 1 UNK -0.0268
13 C5 -0.2151 -1.6308 -1.3172 C.3 1 UNK 0.0531
14 C6 -1.6883 -1.9139 -1.1478 C.2 1 UNK 0.2643
15 C7 1.8776 -1.8356 -0.1595 C.3 1 UNK 0.0770
16 C8 -4.4237 -0.2623 -1.7059 C.2 1 UNK 0.0625
17 C9 2.1960 -0.3452 -0.3600 C.3 1 UNK 0.0048
18 C10 -4.7208 1.5078 2.1848 C.ar 1 UNK -0.0582
19 C11 -2.2137 2.3884 1.3570 C.ar 1 UNK -0.0568
20 C12 0.3168 -2.3708 -2.5272 C.3 1 UNK -0.0129
21 C13 3.6888 -0.0014 -0.4612 C.3 1 UNK -0.0220
22 C14 -4.2156 2.7161 2.6625 C.ar 1 UNK -0.0615
23 C15 -2.9629 3.1578 2.2468 C.ar 1 UNK -0.0614
24 C16 2.4764 -2.3134 1.1530 C.2 1 UNK 0.3560
25 C17 3.9600 1.4593 -0.7191 C.ar 1 UNK -0.0471
26 C18 4.0483 1.9153 -2.0258 C.ar 1 UNK -0.0586
27 C19 4.1162 2.3232 0.3547 C.ar 1 UNK -0.0586
28 C20 4.4195 -3.3100 2.0692 C.3 1 UNK 0.0899
29 C21 4.2989 3.2665 -2.2646 C.ar 1 UNK -0.0615
30 C22 4.3666 3.6744 0.1158 C.ar 1 UNK -0.0615
31 C23 4.4580 4.1460 -1.1939 C.ar 1 UNK -0.0617
32 C24 5.2157 -2.1839 2.6935 C.3 1 UNK -0.0306
33 H 0.2755 -3.0760 0.0200 H 1 UNK 0.2030
34 H1 0.0565 -1.5522 0.6854 H 1 UNK 0.2030
35 H2 -4.1901 -2.0630 -0.6037 H 1 UNK 0.0565
36 H3 -4.3349 -1.3242 1.5360 H 1 UNK 0.0335
37 H4 -5.5757 -0.4445 0.6234 H 1 UNK 0.0335
38 H5 -1.6842 0.9699 -0.9481 H 1 UNK 0.0514
39 H6 -0.9819 0.1059 0.4591 H 1 UNK 0.0514
40 H7 -0.0316 -0.5889 -1.4774 H 1 UNK 0.0947
41 H8 2.2916 -2.3634 -0.9931 H 1 UNK 0.0969
42 H9 1.7879 0.1945 0.4689 H 1 UNK 0.0329
43 H10 1.7654 -0.0746 -1.3014 H 1 UNK 0.0329
44 H11 -5.6471 1.1796 2.5000 H 1 UNK 0.0620
45 H12 -1.2845 2.7188 1.0530 H 1 UNK 0.0621
46 H13 0.1512 -3.4208 -2.4044 H 1 UNK 0.0289
47 H14 1.3657 -2.1844 -2.6266 H 1 UNK 0.0289
48 H15 -0.1909 -2.0300 -3.4053 H 1 UNK 0.0289
49 H16 4.1125 -0.5699 -1.2625 H 1 UNK 0.0315
50 H17 4.1283 -0.2379 0.4853 H 1 UNK 0.0315
51 H18 -4.7698 3.2824 3.3236 H 1 UNK 0.0618
52 H19 -2.5888 4.0537 2.5966 H 1 UNK 0.0618
53 H20 3.9296 1.2606 -2.8147 H 1 UNK 0.0620
54 H21 4.0478 1.9694 1.3218 H 1 UNK 0.0620
55 H22 5.0816 -4.0978 1.7760 H 1 UNK 0.0694
56 H23 3.7138 -3.6898 2.7781 H 1 UNK 0.0694
57 H24 4.3666 3.6154 -3.2335 H 1 UNK 0.0618
58 H25 4.4843 4.3253 0.9080 H 1 UNK 0.0618
59 H26 4.6434 5.1457 -1.3705 H 1 UNK 0.0618
60 H27 5.9198 -1.8074 1.9812 H 1 UNK 0.0262
61 H28 5.7383 -2.5501 3.5524 H 1 UNK 0.0262
62 H29 4.5517 -1.3983 2.9882 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 14 2
2 2 16 ar
3 3 16 ar
4 4 24 1
5 4 28 1
6 5 24 2
7 6 8 1
8 6 10 1
9 6 14 am
10 7 13 1
11 7 15 1
12 8 9 1
13 8 16 1
14 9 11 1
15 10 12 1
16 11 12 ar
17 11 18 ar
18 12 19 ar
19 13 14 1
20 13 20 1
21 15 17 1
22 15 24 1
23 17 21 1
24 18 22 ar
25 19 23 ar
26 21 25 1
27 22 23 ar
28 25 26 ar
29 25 27 ar
30 26 29 ar
31 27 30 ar
32 28 32 1
33 29 31 ar
34 30 31 ar
35 7 33 1
36 7 34 1
37 8 35 1
38 9 36 1
39 9 37 1
40 10 38 1
41 10 39 1
42 13 40 1
43 15 41 1
44 17 42 1
45 17 43 1
46 18 44 1
47 19 45 1
48 20 46 1
49 20 47 1
50 20 48 1
51 21 49 1
52 21 50 1
53 22 51 1
54 23 52 1
55 26 53 1
56 27 54 1
57 28 55 1
58 28 56 1
59 29 57 1
60 30 58 1
61 31 59 1
62 32 60 1
63 32 61 1
64 32 62 1
@<TRIPOS>MOLECULE
FDBD00742
58 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.3318 2.6835 -0.2773 Cl 1 UNK -0.0823
2 O 3.6704 -0.9467 -0.9041 O.3 1 UNK -0.4867
3 N 6.8201 0.4780 0.3745 N.4 1 UNK 0.2372
4 C 5.8855 -0.1004 -0.5902 C.3 1 UNK 0.0031
5 C1 7.0410 -0.4440 1.4881 C.3 1 UNK -0.0347
6 C2 8.0879 0.8066 -0.2760 C.3 1 UNK -0.0347
7 C3 4.5506 -0.4039 0.0712 C.3 1 UNK 0.1291
8 C4 7.9623 0.1657 2.5311 C.3 1 UNK -0.0245
9 C5 7.8774 1.7644 -1.4366 C.3 1 UNK -0.0245
10 C6 -0.3864 -0.2659 -0.3508 C.ar 1 UNK -0.0157
11 C7 2.3310 -0.7220 -0.7210 C.ar 1 UNK 0.1208
12 C8 -1.8078 -0.0269 -0.1561 C.2 1 UNK 0.0081
13 C9 0.1281 -0.4049 -1.6397 C.ar 1 UNK -0.0505
14 C10 0.4623 -0.3559 0.7525 C.ar 1 UNK -0.0505
15 C11 1.4914 -0.6338 -1.8255 C.ar 1 UNK -0.0194
16 C12 1.8257 -0.5848 0.5668 C.ar 1 UNK -0.0194
17 C13 -2.7691 -1.1646 0.0019 C.ar 1 UNK -0.0159
18 C14 -2.3072 1.2489 -0.1097 C.2 1 UNK 0.0563
19 C15 -3.7366 1.5442 0.0871 C.ar 1 UNK -0.0061
20 C16 -3.0210 -1.6374 1.2669 C.ar 1 UNK -0.0540
21 C17 -3.3570 -1.6859 -1.1251 C.ar 1 UNK -0.0540
22 C18 -3.9160 -2.6971 1.4142 C.ar 1 UNK -0.0612
23 C19 -4.2520 -2.7455 -0.9778 C.ar 1 UNK -0.0612
24 C20 -4.2262 1.7032 1.3739 C.ar 1 UNK -0.0532
25 C21 -4.5653 1.6575 -1.0178 C.ar 1 UNK -0.0532
26 C22 -4.5315 -3.2511 0.2919 C.ar 1 UNK -0.0617
27 C23 -5.5800 1.9825 1.5606 C.ar 1 UNK -0.0612
28 C24 -5.9192 1.9370 -0.8311 C.ar 1 UNK -0.0612
29 C25 -6.4265 2.0994 0.4581 C.ar 1 UNK -0.0617
30 H 6.4134 1.3379 0.7427 H 1 UNK 0.2034
31 H1 6.2989 -1.0072 -0.9796 H 1 UNK 0.0848
32 H2 5.7262 0.6038 -1.3799 H 1 UNK 0.0848
33 H3 7.4839 -1.3434 1.1141 H 1 UNK 0.0812
34 H4 6.0978 -0.6514 1.9487 H 1 UNK 0.0812
35 H5 8.5356 -0.0933 -0.6429 H 1 UNK 0.0812
36 H6 8.7250 1.2791 0.4422 H 1 UNK 0.0812
37 H7 4.6930 -1.1116 0.8610 H 1 UNK 0.0751
38 H8 4.1338 0.4934 0.4786 H 1 UNK 0.0751
39 H9 8.9118 0.3798 2.0868 H 1 UNK 0.0281
40 H10 8.0937 -0.5245 3.3381 H 1 UNK 0.0281
41 H11 7.5302 1.0712 2.9030 H 1 UNK 0.0281
42 H12 7.2414 1.3072 -2.1655 H 1 UNK 0.0281
43 H13 8.8217 1.9970 -1.8828 H 1 UNK 0.0281
44 H14 7.4209 2.6635 -1.0787 H 1 UNK 0.0281
45 H15 -0.4999 -0.3384 -2.4559 H 1 UNK 0.0625
46 H16 0.0815 -0.2531 1.7062 H 1 UNK 0.0625
47 H17 1.8749 -0.7372 -2.7780 H 1 UNK 0.0654
48 H18 2.4560 -0.6519 1.3812 H 1 UNK 0.0654
49 H19 -2.5589 -1.2184 2.0890 H 1 UNK 0.0624
50 H20 -3.1415 -1.3025 -2.0587 H 1 UNK 0.0624
51 H21 -4.1227 -3.0712 2.3535 H 1 UNK 0.0618
52 H22 -4.7074 -3.1555 -1.8082 H 1 UNK 0.0618
53 H23 -3.5954 1.6158 2.1859 H 1 UNK 0.0624
54 H24 -4.1846 1.5363 -1.9693 H 1 UNK 0.0624
55 H25 -5.1937 -4.0351 0.4008 H 1 UNK 0.0618
56 H26 -5.9553 2.1027 2.5144 H 1 UNK 0.0618
57 H27 -6.5455 2.0236 -1.6468 H 1 UNK 0.0618
58 H28 -7.4281 2.3060 0.5962 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 18 1
2 2 7 1
3 2 11 1
4 3 4 1
5 3 5 1
6 3 6 1
7 4 7 1
8 5 8 1
9 6 9 1
10 10 12 1
11 10 13 ar
12 10 14 ar
13 11 15 ar
14 11 16 ar
15 12 17 1
16 12 18 2
17 13 15 ar
18 14 16 ar
19 17 20 ar
20 17 21 ar
21 18 19 1
22 19 24 ar
23 19 25 ar
24 20 22 ar
25 21 23 ar
26 22 26 ar
27 23 26 ar
28 24 27 ar
29 25 28 ar
30 27 29 ar
31 28 29 ar
32 3 30 1
33 4 31 1
34 4 32 1
35 5 33 1
36 5 34 1
37 6 35 1
38 6 36 1
39 7 37 1
40 7 38 1
41 8 39 1
42 8 40 1
43 8 41 1
44 9 42 1
45 9 43 1
46 9 44 1
47 13 45 1
48 14 46 1
49 15 47 1
50 16 48 1
51 20 49 1
52 21 50 1
53 22 51 1
54 23 52 1
55 24 53 1
56 25 54 1
57 26 55 1
58 27 56 1
59 28 57 1
60 29 58 1
@<TRIPOS>MOLECULE
FDBD00743
26 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.5145 0.0895 -1.3888 O.3 1 UNK -0.3662
2 O1 -0.3832 -1.9992 0.6578 O.3 1 UNK -0.3662
3 O2 2.8073 -0.4805 0.0688 O.2 1 UNK -0.3460
4 O3 -2.3832 0.7120 -0.7370 O.2 1 UNK -0.3460
5 O4 2.9628 1.4233 1.2065 O.2 1 UNK -0.3696
6 O5 -3.8320 -0.2918 0.6015 O.2 1 UNK -0.3696
7 O6 4.0491 1.2459 -0.7326 O.2 1 UNK -0.0935
8 O7 -3.5856 1.9178 0.7696 O.2 1 UNK -0.0935
9 N 3.3242 0.8450 0.1809 N.4 1 UNK 0.1713
10 N1 -3.3492 0.8011 0.3030 N.4 1 UNK 0.1713
11 C 0.4452 0.1404 0.0465 C.3 1 UNK 0.1301
12 C1 -0.7935 -0.6336 0.4528 C.3 1 UNK 0.1301
13 C2 1.5532 -0.6603 0.6872 C.3 1 UNK 0.1841
14 C3 -1.6853 -0.5274 -0.7584 C.3 1 UNK 0.1841
15 C4 -0.6899 -0.5047 -1.9012 C.3 1 UNK 0.0905
16 C5 1.0455 -2.0775 0.5434 C.3 1 UNK 0.0905
17 H 2.4033 0.9866 1.8182 H 1 UNK 0.3323
18 H1 -3.5512 -1.0659 0.1544 H 1 UNK 0.3323
19 H2 0.4786 1.1692 0.3388 H 1 UNK 0.0662
20 H3 -1.2804 -0.2835 1.3390 H 1 UNK 0.0662
21 H4 1.7432 -0.3657 1.6981 H 1 UNK 0.0812
22 H5 -2.4122 -1.3102 -0.8201 H 1 UNK 0.0812
23 H6 -0.4945 -1.5007 -2.2397 H 1 UNK 0.0599
24 H7 -1.0704 0.0523 -2.7318 H 1 UNK 0.0599
25 H8 1.3208 -2.4761 -0.4107 H 1 UNK 0.0599
26 H9 1.4638 -2.7213 1.2887 H 1 UNK 0.0599
@<TRIPOS>BOND
1 1 11 1
2 1 15 1
3 2 12 1
4 2 16 1
5 3 9 1
6 3 13 1
7 4 10 1
8 4 14 1
9 5 9 1
10 6 10 1
11 7 9 2
12 8 10 2
13 11 12 1
14 11 13 1
15 12 14 1
16 13 16 1
17 14 15 1
18 5 17 1
19 6 18 1
20 11 19 1
21 12 20 1
22 13 21 1
23 14 22 1
24 15 23 1
25 15 24 1
26 16 25 1
27 16 26 1
@<TRIPOS>MOLECULE
FDBD00744
28 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P 0.8024 1.6071 0.2558 P.3 1 UNK 0.3713
2 P1 2.6095 -0.9913 -0.1967 P.3 1 UNK 0.3713
3 O 0.7950 -0.6166 1.5433 O.3 1 UNK -0.3669
4 O1 1.1555 2.0721 -1.2514 O.3 1 UNK -0.3217
5 O2 2.0959 2.0871 1.0975 O.3 1 UNK -0.3217
6 O3 2.8716 -0.5480 -1.7288 O.3 1 UNK -0.3217
7 O4 3.6744 -0.1060 0.6360 O.3 1 UNK -0.3217
8 O5 -0.5061 2.1086 0.7908 O.2 1 UNK -0.2551
9 O6 2.6724 -2.4676 0.0619 O.2 1 UNK -0.2551
10 N -3.4719 0.7474 -0.7368 N.ar 1 UNK -0.2630
11 C 0.9781 -0.2086 0.1869 C.3 1 UNK 0.2711
12 C1 -0.0827 -0.8998 -0.7075 C.3 1 UNK 0.0258
13 C2 -1.5297 -0.6183 -0.3882 C.ar 1 UNK -0.0253
14 C3 -2.2145 -1.4200 0.5018 C.ar 1 UNK -0.0556
15 C4 -2.1781 0.4400 -0.9799 C.ar 1 UNK 0.0308
16 C5 -3.5473 -1.1355 0.7776 C.ar 1 UNK -0.0433
17 C6 -4.1246 -0.0504 0.1379 C.ar 1 UNK 0.0276
18 H 1.4586 -0.1843 2.1034 H 1 UNK 0.2117
19 H1 1.0885 3.0376 -1.3160 H 1 UNK 0.2198
20 H2 2.0847 3.0531 1.1847 H 1 UNK 0.2198
21 H3 3.7176 -0.9139 -2.0311 H 1 UNK 0.2198
22 H4 4.5682 -0.4530 0.4893 H 1 UNK 0.2198
23 H5 0.0665 -1.9564 -0.6287 H 1 UNK 0.0354
24 H6 0.0713 -0.4967 -1.6866 H 1 UNK 0.0354
25 H7 -1.7446 -2.2187 0.9559 H 1 UNK 0.0621
26 H8 -1.6506 1.0292 -1.6429 H 1 UNK 0.0832
27 H9 -4.0895 -1.7143 1.4380 H 1 UNK 0.0633
28 H10 -5.1138 0.1618 0.3417 H 1 UNK 0.0829
@<TRIPOS>BOND
1 1 4 1
2 1 5 1
3 1 8 2
4 1 11 1
5 2 6 1
6 2 7 1
7 2 9 2
8 2 11 1
9 3 11 1
10 10 15 ar
11 10 17 ar
12 11 12 1
13 12 13 1
14 13 14 ar
15 13 15 ar
16 14 16 ar
17 16 17 ar
18 3 18 1
19 4 19 1
20 5 20 1
21 6 21 1
22 7 22 1
23 12 23 1
24 12 24 1
25 14 25 1
26 15 26 1
27 16 27 1
28 17 28 1
@<TRIPOS>MOLECULE
FDBD00745
25 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.7003 -2.0838 -0.0428 O.2 1 UNK -0.2127
2 N 1.1949 -0.7116 0.0018 N.ar 1 UNK -0.1076
3 N1 0.9274 1.6534 -0.0138 N.ar 1 UNK -0.1933
4 N2 -3.1642 -1.0215 0.0099 N.ar 1 UNK -0.5630
5 N3 -3.2538 1.2411 0.0039 N.ar 1 UNK -0.1546
6 N4 -4.4089 -0.5243 0.0150 N.ar 1 UNK -0.3597
7 N5 -4.5099 0.8122 0.0120 N.ar 1 UNK -0.0878
8 C 1.6913 0.6023 -0.0030 C.ar 1 UNK 0.3160
9 C1 3.1890 0.7718 0.0034 C.3 1 UNK 0.0424
10 C2 -0.1845 -0.9664 -0.0131 C.ar 1 UNK 0.4305
11 C3 -1.0482 0.2584 -0.0054 C.ar 1 UNK 0.1148
12 C4 2.0667 -1.7946 0.0112 C.3 1 UNK 0.1826
13 C5 3.9620 -0.3235 0.0137 C.3 1 UNK -0.0453
14 C6 -0.4212 1.4444 -0.0122 C.ar 1 UNK 0.0514
15 C7 3.3937 -1.6406 0.0178 C.3 1 UNK 0.0031
16 C8 3.7465 2.1609 -0.0013 C.3 1 UNK -0.0318
17 C9 -2.4804 0.1217 0.0029 C.ar 1 UNK 0.0135
18 H -5.2026 -1.1068 0.0206 H 1 UNK 0.1651
19 H1 1.6755 -2.7496 0.0131 H 1 UNK 0.1383
20 H2 4.9885 -0.2167 0.0188 H 1 UNK 0.0625
21 H3 -1.0201 2.2848 -0.0167 H 1 UNK 0.0841
22 H4 4.0096 -2.4687 0.0258 H 1 UNK 0.0677
23 H5 2.9431 2.8676 -0.0096 H 1 UNK 0.0280
24 H6 4.3522 2.2992 -0.8725 H 1 UNK 0.0280
25 H7 4.3427 2.3089 0.8748 H 1 UNK 0.0280
@<TRIPOS>BOND
1 1 10 2
2 2 8 ar
3 2 10 ar
4 2 12 1
5 3 8 ar
6 3 14 ar
7 4 6 ar
8 4 17 ar
9 5 7 ar
10 5 17 ar
11 6 7 ar
12 8 9 1
13 9 13 1
14 9 16 1
15 10 11 ar
16 11 14 ar
17 11 17 1
18 12 15 1
19 13 15 1
20 6 18 1
21 12 19 1
22 13 20 1
23 14 21 1
24 15 22 1
25 16 23 1
26 16 24 1
27 16 25 1
@<TRIPOS>MOLECULE
FDBD00746
44 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.9153 -2.0685 0.4127 S.O2 1 UNK 0.0595
2 O -0.0266 -1.5191 0.9881 O.3 1 UNK -0.4522
3 O1 -2.1819 -2.9156 1.3410 O.2 1 UNK -0.1531
4 O2 -4.3337 -1.8196 0.6223 O.2 1 UNK -0.1531
5 O3 -2.1685 4.1406 -0.6000 O.co2 1 UNK -0.5446
6 O4 -4.1378 3.0338 -0.8521 O.co2 1 UNK -0.5446
7 N 1.2740 0.9498 0.8192 N.pl3 1 UNK -0.3409
8 N1 -2.6885 -2.6594 -1.1736 N.3 1 UNK -0.2034
9 C 2.0925 2.0506 0.3714 C.3 1 UNK 0.0092
10 C1 3.5745 1.7008 0.4758 C.3 1 UNK -0.0377
11 C2 -0.0750 0.8244 0.5262 C.ar 1 UNK 0.0726
12 C3 -0.7356 -0.4167 0.6090 C.ar 1 UNK 0.1754
13 C4 -2.0938 -0.5271 0.3111 C.ar 1 UNK 0.1495
14 C5 4.4849 2.8572 0.0548 C.3 1 UNK -0.0545
15 C6 -0.8238 1.9505 0.1342 C.ar 1 UNK -0.0283
16 C7 -2.1819 1.8402 -0.1638 C.ar 1 UNK 0.0011
17 C8 -2.8169 0.6014 -0.0754 C.ar 1 UNK -0.0228
18 C9 5.9529 2.5011 0.2322 C.3 1 UNK -0.0652
19 C10 1.0509 -1.8884 0.2033 C.ar 1 UNK 0.1286
20 C11 -2.9360 3.0168 -0.5664 C.2 1 UNK 0.0718
21 C12 0.9104 -1.9020 -1.1735 C.ar 1 UNK -0.0193
22 C13 2.2431 -2.2364 0.8136 C.ar 1 UNK -0.0193
23 C14 1.9966 -2.2754 -1.9651 C.ar 1 UNK -0.0583
24 C15 3.3294 -2.6098 0.0222 C.ar 1 UNK -0.0583
25 C16 3.2061 -2.6293 -1.3672 C.ar 1 UNK -0.0615
26 H 1.6979 0.2478 1.3639 H 1 UNK 0.1462
27 H1 -3.1276 -3.5759 -1.2611 H 1 UNK 0.1442
28 H2 -1.6902 -2.7409 -1.3666 H 1 UNK 0.1442
29 H3 1.8906 2.9079 0.9791 H 1 UNK 0.0461
30 H4 1.8599 2.2570 -0.6524 H 1 UNK 0.0461
31 H5 3.7734 0.8608 -0.1564 H 1 UNK 0.0280
32 H6 3.7836 1.4816 1.5020 H 1 UNK 0.0280
33 H7 4.2596 3.7139 0.6550 H 1 UNK 0.0263
34 H8 4.3111 3.0626 -0.9808 H 1 UNK 0.0263
35 H9 -0.3612 2.8705 0.0664 H 1 UNK 0.0644
36 H10 -3.8217 0.5198 -0.2960 H 1 UNK 0.0645
37 H11 6.1471 2.2919 1.2634 H 1 UNK 0.0230
38 H12 6.5602 3.3228 -0.0855 H 1 UNK 0.0230
39 H13 6.1842 1.6381 -0.3565 H 1 UNK 0.0230
40 H14 0.0127 -1.6390 -1.6093 H 1 UNK 0.0654
41 H15 2.3275 -2.2199 1.8420 H 1 UNK 0.0654
42 H16 1.9053 -2.2898 -2.9930 H 1 UNK 0.0619
43 H17 4.2243 -2.8716 0.4645 H 1 UNK 0.0619
44 H18 4.0098 -2.9056 -1.9527 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 8 1
4 1 13 1
5 2 12 1
6 2 19 1
7 5 20 ar
8 6 20 ar
9 7 9 1
10 7 11 1
11 9 10 1
12 10 14 1
13 11 12 ar
14 11 15 ar
15 12 13 ar
16 13 17 ar
17 14 18 1
18 15 16 ar
19 16 17 ar
20 16 20 1
21 19 21 ar
22 19 22 ar
23 21 23 ar
24 22 24 ar
25 23 25 ar
26 24 25 ar
27 7 26 1
28 8 27 1
29 8 28 1
30 9 29 1
31 9 30 1
32 10 31 1
33 10 32 1
34 14 33 1
35 14 34 1
36 15 35 1
37 17 36 1
38 18 37 1
39 18 38 1
40 18 39 1
41 21 40 1
42 22 41 1
43 23 42 1
44 24 43 1
45 25 44 1
@<TRIPOS>MOLECULE
FDBD00747
20 19 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 3.9109 0.6408 0.1519 Cl 1 UNK -0.1199
2 Cl1 -3.9089 0.6512 0.1363 Cl 1 UNK -0.1199
3 N 0.0006 -0.2360 -0.2536 N.4 1 UNK 0.2347
4 C 1.2021 0.4978 0.1422 C.3 1 UNK -0.0184
5 C1 -1.2005 0.5033 0.1334 C.3 1 UNK -0.0184
6 C2 -0.0047 -1.5697 0.3463 C.3 1 UNK -0.0430
7 C3 2.4430 -0.2359 -0.3426 C.3 1 UNK 0.0626
8 C4 -2.4426 -0.2516 -0.3139 C.3 1 UNK 0.0626
9 H 0.0041 -0.3383 -1.2685 H 1 UNK 0.2031
10 H1 1.2325 0.5790 1.2087 H 1 UNK 0.0826
11 H2 1.1777 1.4739 -0.2955 H 1 UNK 0.0826
12 H3 -1.1868 1.4683 -0.3286 H 1 UNK 0.0826
13 H4 -1.2191 0.6107 1.1978 H 1 UNK 0.0826
14 H5 -0.0085 -1.4811 1.4126 H 1 UNK 0.0778
15 H6 0.8689 -2.1039 0.0359 H 1 UNK 0.0778
16 H7 -0.8784 -2.0999 0.0293 H 1 UNK 0.0778
17 H8 2.4596 -1.2188 0.0799 H 1 UNK 0.0482
18 H9 2.4167 -0.2966 -1.4106 H 1 UNK 0.0482
19 H10 -2.4168 -0.3759 -1.3763 H 1 UNK 0.0482
20 H11 -2.4610 -1.2076 0.1664 H 1 UNK 0.0482
@<TRIPOS>BOND
1 1 7 1
2 2 8 1
3 3 4 1
4 3 5 1
5 3 6 1
6 4 7 1
7 5 8 1
8 3 9 1
9 4 10 1
10 4 11 1
11 5 12 1
12 5 13 1
13 6 14 1
14 6 15 1
15 6 16 1
16 7 17 1
17 7 18 1
18 8 19 1
19 8 20 1
@<TRIPOS>MOLECULE
FDBD00748
49 52 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 2.9978 0.4808 0.3579 O.2 1 UNK -0.2684
2 N 6.3614 3.9875 0.8105 N.4 1 UNK 0.2375
3 N1 5.2116 0.0535 0.3844 N.am 1 UNK -0.3067
4 N2 4.5306 -2.7398 -0.0866 N.4 1 UNK -0.1573
5 N3 3.8993 -3.8988 -0.2980 N.4 1 UNK -0.1100
6 C 5.8145 3.7168 -0.5320 C.3 1 UNK -0.0192
7 C1 7.4473 3.0512 1.1554 C.3 1 UNK -0.0192
8 C2 5.3030 2.2652 -0.6761 C.3 1 UNK 0.0090
9 C3 6.9974 1.5743 1.0768 C.3 1 UNK 0.0090
10 C4 5.5317 1.4504 0.6140 C.3 1 UNK 0.0336
11 C5 6.9234 3.9720 -1.5735 C.3 1 UNK -0.0094
12 C6 8.6200 3.2799 0.1797 C.3 1 UNK -0.0094
13 C7 8.1479 3.0806 -1.2762 C.3 1 UNK -0.0429
14 C8 5.3178 4.0540 1.8459 C.3 1 UNK -0.0426
15 C9 3.9202 -0.3141 0.2711 C.2 1 UNK 0.2666
16 C10 3.5988 -1.7692 0.0265 C.3 1 UNK 0.1712
17 C11 2.3403 -2.3428 -0.1195 C.3 1 UNK 0.0819
18 C12 2.5686 -3.6945 -0.3239 C.3 1 UNK 0.2409
19 C13 1.0564 -1.7981 -0.0894 C.3 1 UNK -0.0459
20 C14 1.5129 -4.5876 -0.5118 C.3 1 UNK 0.0126
21 C15 4.5478 -5.1649 -0.4703 C.3 1 UNK 0.1645
22 C16 -0.0065 -2.6889 -0.2773 C.3 1 UNK -0.0607
23 C17 0.2179 -4.0569 -0.4845 C.3 1 UNK -0.0554
24 H 6.7755 4.9191 0.7778 H 1 UNK 0.2036
25 H1 5.9289 -0.6170 0.3124 H 1 UNK 0.1493
26 H2 5.5052 -2.6155 -0.0242 H 1 UNK 0.2368
27 H3 4.9789 4.3666 -0.6883 H 1 UNK 0.0852
28 H4 7.7418 3.2410 2.1664 H 1 UNK 0.0852
29 H5 5.8239 1.7921 -1.4822 H 1 UNK 0.0338
30 H6 4.2509 2.2991 -0.8678 H 1 UNK 0.0338
31 H7 7.0943 1.1299 2.0453 H 1 UNK 0.0338
32 H8 7.6170 1.0736 0.3625 H 1 UNK 0.0338
33 H9 4.8916 1.8399 1.3778 H 1 UNK 0.0502
34 H10 7.2165 5.0003 -1.5332 H 1 UNK 0.0320
35 H11 6.5485 3.7373 -2.5478 H 1 UNK 0.0320
36 H12 9.4016 2.5821 0.3966 H 1 UNK 0.0320
37 H13 8.9812 4.2803 0.2960 H 1 UNK 0.0320
38 H14 8.9432 3.3407 -1.9431 H 1 UNK 0.0269
39 H15 7.8719 2.0560 -1.4136 H 1 UNK 0.0269
40 H16 4.8396 3.1007 1.9320 H 1 UNK 0.0778
41 H17 4.5933 4.7933 1.5751 H 1 UNK 0.0778
42 H18 5.7618 4.3163 2.7834 H 1 UNK 0.0778
43 H19 0.8985 -0.7898 0.0636 H 1 UNK 0.0626
44 H20 1.6795 -5.5946 -0.6641 H 1 UNK 0.0684
45 H21 5.6077 -5.0348 -0.4032 H 1 UNK 0.1016
46 H22 4.2977 -5.5660 -1.4302 H 1 UNK 0.1016
47 H23 4.2222 -5.8393 0.2939 H 1 UNK 0.1016
48 H24 -0.9746 -2.3316 -0.2630 H 1 UNK 0.0618
49 H25 -0.5888 -4.6862 -0.6198 H 1 UNK 0.0620
@<TRIPOS>BOND
1 15 1 2
2 6 2 1
3 7 2 1
4 2 14 1
5 3 10 1
6 15 3 am
7 4 5 1
8 16 4 1
9 5 18 1
10 5 21 1
11 8 6 1
12 6 11 1
13 9 7 1
14 7 12 1
15 10 8 1
16 10 9 1
17 11 13 1
18 12 13 1
19 15 16 1
20 16 17 1
21 17 18 1
22 17 19 1
23 18 20 1
24 19 22 1
25 20 23 1
26 22 23 1
27 2 24 1
28 3 25 1
29 4 26 1
30 6 27 1
31 7 28 1
32 8 29 1
33 8 30 1
34 9 31 1
35 9 32 1
36 10 33 1
37 11 34 1
38 11 35 1
39 12 36 1
40 12 37 1
41 13 38 1
42 13 39 1
43 14 40 1
44 14 41 1
45 14 42 1
46 19 43 1
47 20 44 1
48 21 45 1
49 21 46 1
50 21 47 1
51 22 48 1
52 23 49 1
@<TRIPOS>MOLECULE
FDBD00749
38 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.9354 2.9061 -0.4362 O.3 1 UNK -0.5068
2 O1 3.9354 2.9061 0.4362 O.3 1 UNK -0.5068
3 C -0.6861 -1.6074 0.2608 C.2 1 UNK -0.0147
4 C1 0.6862 -1.6075 -0.2608 C.2 1 UNK -0.0147
5 C2 -1.5460 -0.4143 0.0769 C.ar 1 UNK -0.0174
6 C3 1.5461 -0.4143 -0.0768 C.ar 1 UNK -0.0174
7 C4 -1.2475 -2.6648 0.8860 C.2 1 UNK -0.0788
8 C5 1.2472 -2.6650 -0.8857 C.2 1 UNK -0.0788
9 C6 -1.5626 0.5569 1.0588 C.ar 1 UNK -0.0506
10 C7 1.5626 0.5568 -1.0588 C.ar 1 UNK -0.0506
11 C8 -2.3054 -0.3070 -1.0717 C.ar 1 UNK -0.0506
12 C9 2.3055 -0.3069 1.0717 C.ar 1 UNK -0.0506
13 C10 -2.3711 1.6801 0.8854 C.ar 1 UNK -0.0196
14 C11 2.3713 1.6801 -0.8854 C.ar 1 UNK -0.0196
15 C12 -3.1138 0.8163 -1.2452 C.ar 1 UNK -0.0196
16 C13 3.1138 0.8165 1.2452 C.ar 1 UNK -0.0196
17 C14 -3.1469 1.8099 -0.2667 C.ar 1 UNK 0.1169
18 C15 3.1469 1.8099 0.2665 C.ar 1 UNK 0.1169
19 C16 -2.6426 -2.7754 1.4180 C.3 1 UNK -0.0459
20 C17 2.6424 -2.7760 -1.4179 C.3 1 UNK -0.0459
21 H -3.9575 3.5735 0.2212 H 1 UNK 0.2921
22 H1 3.9577 3.5735 -0.2211 H 1 UNK 0.2921
23 H2 -0.6446 -3.4929 1.0116 H 1 UNK 0.0575
24 H3 0.6442 -3.4930 -1.0111 H 1 UNK 0.0575
25 H4 -0.9855 0.4531 1.9080 H 1 UNK 0.0625
26 H5 0.9854 0.4529 -1.9080 H 1 UNK 0.0625
27 H6 -2.2752 -1.0467 -1.7907 H 1 UNK 0.0625
28 H7 2.2754 -1.0466 1.7907 H 1 UNK 0.0625
29 H8 -2.3954 2.4151 1.6094 H 1 UNK 0.0654
30 H9 2.3957 2.4151 -1.6094 H 1 UNK 0.0654
31 H10 -3.6875 0.9124 -2.0976 H 1 UNK 0.0654
32 H11 3.6874 0.9128 2.0977 H 1 UNK 0.0654
33 H12 -3.1689 -1.8627 1.2313 H 1 UNK 0.0272
34 H13 -2.6090 -2.9587 2.4717 H 1 UNK 0.0272
35 H14 -3.1469 -3.5839 0.9312 H 1 UNK 0.0272
36 H15 3.1689 -1.8633 -1.2315 H 1 UNK 0.0272
37 H16 2.6087 -2.9595 -2.4715 H 1 UNK 0.0272
38 H17 3.1466 -3.5845 -0.9310 H 1 UNK 0.0272
@<TRIPOS>BOND
1 1 17 1
2 2 18 1
3 3 4 1
4 3 5 1
5 3 7 2
6 4 6 1
7 4 8 2
8 5 9 ar
9 5 11 ar
10 6 10 ar
11 6 12 ar
12 7 19 1
13 8 20 1
14 9 13 ar
15 10 14 ar
16 11 15 ar
17 12 16 ar
18 13 17 ar
19 14 18 ar
20 15 17 ar
21 16 18 ar
22 1 21 1
23 2 22 1
24 7 23 1
25 8 24 1
26 9 25 1
27 10 26 1
28 11 27 1
29 12 28 1
30 13 29 1
31 14 30 1
32 15 31 1
33 16 32 1
34 19 33 1
35 19 34 1
36 19 35 1
37 20 36 1
38 20 37 1
39 20 38 1
@<TRIPOS>MOLECULE
FDBD00750
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.0984 2.1440 -0.1214 S.O2 1 UNK 0.0735
2 O -0.4882 3.2723 0.5921 O.2 1 UNK -0.1499
3 O1 0.5709 2.3448 -1.4858 O.2 1 UNK -0.1499
4 N 1.3760 1.5071 0.8433 N.pl3 1 UNK -0.1995
5 N1 2.5643 0.1383 -0.6665 N.ar 1 UNK -0.2390
6 N2 -3.8853 -2.2705 -0.1165 N.pl3 1 UNK -0.3580
7 C -1.0712 0.8476 -0.1200 C.ar 1 UNK 0.1087
8 C1 -2.0529 0.7952 0.8696 C.ar 1 UNK -0.0333
9 C2 -1.0239 -0.1357 -1.1083 C.ar 1 UNK -0.0333
10 C3 1.8995 0.2115 0.5032 C.ar 1 UNK 0.1377
11 C4 -2.9400 -1.2237 -0.1170 C.ar 1 UNK 0.0247
12 C5 -2.9872 -0.2405 0.8710 C.ar 1 UNK -0.0392
13 C6 -1.9583 -1.1713 -1.1067 C.ar 1 UNK -0.0392
14 C7 1.6996 -0.8496 1.3637 C.ar 1 UNK -0.0204
15 C8 2.2231 -2.0837 0.9948 C.ar 1 UNK -0.0570
16 C9 2.9168 -2.2083 -0.2038 C.ar 1 UNK -0.0435
17 C10 3.0585 -1.0773 -0.9916 C.ar 1 UNK 0.0297
18 H 1.7372 2.0153 1.6052 H 1 UNK 0.1752
19 H1 -4.5782 -2.3077 0.5819 H 1 UNK 0.1423
20 H2 -3.8522 -2.9640 -0.8145 H 1 UNK 0.1423
21 H3 -2.0879 1.5227 1.6007 H 1 UNK 0.0638
22 H4 -0.2977 -0.0970 -1.8405 H 1 UNK 0.0638
23 H5 -3.7134 -0.2792 1.6032 H 1 UNK 0.0636
24 H6 -1.9234 -1.8988 -1.8378 H 1 UNK 0.0636
25 H7 1.1808 -0.7311 2.2479 H 1 UNK 0.0652
26 H8 2.0973 -2.9040 1.6082 H 1 UNK 0.0619
27 H9 3.3136 -3.1146 -0.4974 H 1 UNK 0.0633
28 H10 3.5731 -1.1685 -1.8815 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 4 1
4 1 7 1
5 4 10 1
6 5 10 ar
7 5 17 ar
8 6 11 1
9 7 8 ar
10 7 9 ar
11 8 12 ar
12 9 13 ar
13 10 14 ar
14 11 12 ar
15 11 13 ar
16 14 15 ar
17 15 16 ar
18 16 17 ar
19 4 18 1
20 6 19 1
21 6 20 1
22 8 21 1
23 9 22 1
24 12 23 1
25 13 24 1
26 14 25 1
27 15 26 1
28 16 27 1
29 17 28 1
@<TRIPOS>MOLECULE
FDBD00751
51 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.3674 0.9308 -0.1987 O.3 1 UNK -0.4558
2 O1 3.2497 -0.4193 0.9026 O.3 1 UNK -0.4901
3 O2 -1.3658 3.2175 0.0652 O.2 1 UNK -0.2450
4 N -4.7331 -0.5658 -0.3900 N.4 1 UNK 0.2372
5 N1 4.8795 1.6679 -0.0606 N.pl3 1 UNK -0.3551
6 C -3.2790 -0.5084 -0.3853 C.3 1 UNK 0.0032
7 C1 -5.2012 -1.8001 -1.0252 C.3 1 UNK -0.0347
8 C2 -5.2599 -0.4682 0.9736 C.3 1 UNK -0.0347
9 C3 -2.7989 0.9241 -0.2149 C.3 1 UNK 0.1323
10 C4 -4.7438 -3.0241 -0.2499 C.3 1 UNK -0.0245
11 C5 -6.7792 -0.4577 0.9757 C.3 1 UNK -0.0245
12 C6 4.0619 -2.6043 0.3559 C.3 1 UNK -0.0189
13 C7 2.9009 -1.6268 0.2399 C.3 1 UNK 0.0897
14 C8 3.7608 -3.9232 -0.3505 C.3 1 UNK -0.0528
15 C9 2.6809 0.7338 0.4270 C.ar 1 UNK 0.1418
16 C10 0.6925 2.0197 -0.0523 C.ar 1 UNK 0.0626
17 C11 -0.7564 2.1461 -0.0520 C.2 1 UNK 0.3395
18 C12 1.2913 0.8550 0.4277 C.ar 1 UNK -0.0041
19 C13 3.4718 1.7775 -0.0533 C.ar 1 UNK 0.0669
20 C14 4.9391 -4.8804 -0.2692 C.3 1 UNK -0.0652
21 C15 1.4834 3.0635 -0.5328 C.ar 1 UNK -0.0458
22 C16 2.8730 2.9424 -0.5331 C.ar 1 UNK -0.0367
23 H -5.0782 0.2281 -0.9294 H 1 UNK 0.2034
24 H1 5.3113 0.8497 0.2760 H 1 UNK 0.1424
25 H2 5.4292 2.4097 -0.4023 H 1 UNK 0.1424
26 H3 -2.9091 -0.8951 -1.3119 H 1 UNK 0.0848
27 H4 -2.9140 -1.0934 0.4329 H 1 UNK 0.0848
28 H5 -4.8103 -1.8508 -2.0200 H 1 UNK 0.0812
29 H6 -6.2710 -1.7888 -1.0406 H 1 UNK 0.0812
30 H7 -4.9039 0.4360 1.4215 H 1 UNK 0.0812
31 H8 -4.9260 -1.3204 1.5278 H 1 UNK 0.0812
32 H9 -3.1523 1.5213 -1.0293 H 1 UNK 0.0752
33 H10 -3.1753 1.3276 0.7019 H 1 UNK 0.0752
34 H11 -3.6744 -3.0512 -0.2245 H 1 UNK 0.0281
35 H12 -5.1117 -3.9075 -0.7286 H 1 UNK 0.0281
36 H13 -5.1232 -2.9756 0.7494 H 1 UNK 0.0281
37 H14 -7.1308 0.3895 0.4248 H 1 UNK 0.0281
38 H15 -7.1341 -0.4001 1.9835 H 1 UNK 0.0281
39 H16 -7.1427 -1.3551 0.5203 H 1 UNK 0.0281
40 H17 4.2486 -2.8000 1.3912 H 1 UNK 0.0298
41 H18 4.9177 -2.1632 -0.1109 H 1 UNK 0.0298
42 H19 2.7019 -1.4259 -0.7921 H 1 UNK 0.0696
43 H20 2.0256 -2.0477 0.6889 H 1 UNK 0.0696
44 H21 3.5442 -3.7250 -1.3794 H 1 UNK 0.0264
45 H22 2.9232 -4.3799 0.1339 H 1 UNK 0.0264
46 H23 0.7062 0.0829 0.7834 H 1 UNK 0.0663
47 H24 5.7889 -4.4416 -0.7490 H 1 UNK 0.0230
48 H25 4.6876 -5.7981 -0.7586 H 1 UNK 0.0230
49 H26 5.1701 -5.0753 0.7572 H 1 UNK 0.0230
50 H27 1.0404 3.9253 -0.8880 H 1 UNK 0.0626
51 H28 3.4581 3.7147 -0.8883 H 1 UNK 0.0637
@<TRIPOS>BOND
1 1 9 1
2 1 17 1
3 2 13 1
4 2 15 1
5 3 17 2
6 4 6 1
7 4 7 1
8 4 8 1
9 5 19 1
10 6 9 1
11 7 10 1
12 8 11 1
13 12 13 1
14 12 14 1
15 14 20 1
16 15 18 ar
17 15 19 ar
18 16 17 1
19 16 18 ar
20 16 21 ar
21 19 22 ar
22 21 22 ar
23 4 23 1
24 5 24 1
25 5 25 1
26 6 26 1
27 6 27 1
28 7 28 1
29 7 29 1
30 8 30 1
31 8 31 1
32 9 32 1
33 9 33 1
34 10 34 1
35 10 35 1
36 10 36 1
37 11 37 1
38 11 38 1
39 11 39 1
40 12 40 1
41 12 41 1
42 13 42 1
43 13 43 1
44 14 44 1
45 14 45 1
46 18 46 1
47 20 47 1
48 20 48 1
49 20 49 1
50 21 50 1
51 22 51 1
@<TRIPOS>MOLECULE
FDBD00752
46 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.6667 0.8997 0.6478 O.3 1 UNK -0.4581
2 O1 -5.4691 -0.1009 1.5546 O.2 1 UNK -0.2508
3 O2 5.5197 -0.3535 1.5395 O.2 1 UNK -0.2879
4 C -0.3714 -0.6237 -0.5424 C.3 1 UNK -0.0304
5 C1 0.5412 0.5399 -0.0327 C.3 1 UNK -0.0251
6 C2 -1.7834 -0.5319 0.0990 C.3 1 UNK 0.0024
7 C3 -2.4643 0.8223 -0.1636 C.3 1 UNK 0.1138
8 C4 2.0092 0.4615 -0.6008 C.3 1 UNK 0.0108
9 C5 -0.1503 1.9009 -0.2727 C.3 1 UNK -0.0453
10 C6 -1.5482 1.9498 0.3384 C.3 1 UNK -0.0125
11 C7 0.2856 -1.9900 -0.2666 C.3 1 UNK -0.0458
12 C8 -2.7217 -1.6690 -0.3100 C.3 1 UNK -0.0363
13 C9 2.5423 -0.9473 -0.3322 C.2 1 UNK -0.0560
14 C10 1.6949 -2.0832 -0.8400 C.3 1 UNK -0.0302
15 C11 -2.8612 1.0821 -1.6270 C.3 1 UNK -0.0246
16 C12 2.0697 0.7443 -2.1191 C.3 1 UNK -0.0521
17 C13 2.8890 1.5156 0.0588 C.2 1 UNK -0.0702
18 C14 -4.1869 -1.4030 0.0152 C.3 1 UNK 0.0453
19 C15 -4.4855 -0.1644 0.8209 C.2 1 UNK 0.3076
20 C16 3.6659 -1.2030 0.3566 C.2 1 UNK -0.0149
21 C17 4.0074 1.2684 0.7478 C.2 1 UNK -0.0180
22 C18 4.4838 -0.1145 0.9285 C.2 1 UNK 0.1787
23 H -0.4879 -0.5271 -1.6016 H 1 UNK 0.0308
24 H1 0.6661 0.4306 1.0243 H 1 UNK 0.0315
25 H2 -1.6019 -0.6281 1.1491 H 1 UNK 0.0342
26 H3 -0.2285 2.0672 -1.3268 H 1 UNK 0.0270
27 H4 0.4415 2.6587 0.1968 H 1 UNK 0.0270
28 H5 -1.4584 1.8680 1.4015 H 1 UNK 0.0304
29 H6 -1.9930 2.8776 0.0447 H 1 UNK 0.0304
30 H7 -0.3165 -2.7563 -0.7084 H 1 UNK 0.0271
31 H8 0.3564 -2.1099 0.7943 H 1 UNK 0.0271
32 H9 -2.4182 -2.5579 0.2024 H 1 UNK 0.0274
33 H10 -2.6504 -1.7654 -1.3733 H 1 UNK 0.0274
34 H11 1.6452 -2.0364 -1.9078 H 1 UNK 0.0310
35 H12 2.1346 -3.0093 -0.5335 H 1 UNK 0.0310
36 H13 -3.4984 0.2936 -1.9691 H 1 UNK 0.0268
37 H14 -1.9810 1.1182 -2.2343 H 1 UNK 0.0268
38 H15 -3.3803 2.0153 -1.6955 H 1 UNK 0.0268
39 H16 1.4661 0.0302 -2.6392 H 1 UNK 0.0241
40 H17 3.0824 0.6681 -2.4560 H 1 UNK 0.0241
41 H18 1.7025 1.7304 -2.3131 H 1 UNK 0.0241
42 H19 2.5977 2.5013 -0.0339 H 1 UNK 0.0582
43 H20 -4.5554 -2.2441 0.5644 H 1 UNK 0.0378
44 H21 -4.6617 -1.2455 -0.9307 H 1 UNK 0.0378
45 H22 3.9647 -2.1818 0.4894 H 1 UNK 0.0655
46 H23 4.5412 2.0516 1.1562 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 7 1
2 1 19 1
3 2 19 2
4 3 22 2
5 4 5 1
6 4 6 1
7 4 11 1
8 5 8 1
9 5 9 1
10 6 7 1
11 6 12 1
12 7 10 1
13 7 15 1
14 8 13 1
15 8 16 1
16 8 17 1
17 9 10 1
18 11 14 1
19 12 18 1
20 13 14 1
21 13 20 2
22 17 21 2
23 18 19 1
24 20 22 1
25 21 22 1
26 4 23 1
27 5 24 1
28 6 25 1
29 9 26 1
30 9 27 1
31 10 28 1
32 10 29 1
33 11 30 1
34 11 31 1
35 12 32 1
36 12 33 1
37 14 34 1
38 14 35 1
39 15 36 1
40 15 37 1
41 15 38 1
42 16 39 1
43 16 40 1
44 16 41 1
45 17 42 1
46 18 43 1
47 18 44 1
48 20 45 1
49 21 46 1
@<TRIPOS>MOLECULE
FDBD00753
65 66 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 5.1239 -3.9308 -1.1628 C.2 1 UNK 0.4026
2 O 5.1844 -4.7725 -2.0992 O.co2 1 UNK -0.2400
3 C1 3.7859 -3.6517 -0.5389 C.3 1 UNK 0.0785
4 H 3.9104 -2.9622 0.2698 H 1 UNK 0.0970
5 N 2.8874 -3.0629 -1.5433 N.4 1 UNK 0.2289
6 H1 1.9814 -2.8686 -1.1168 H 1 UNK 0.2002
7 H2 3.2916 -2.1943 -1.8935 H 1 UNK 0.2002
8 H3 2.7660 -3.7173 -2.3162 H 1 UNK 0.2002
9 C2 3.1789 -4.9577 0.0099 C.3 1 UNK 0.0009
10 H4 2.1700 -4.7789 0.3183 H 1 UNK 0.0325
11 H5 3.1920 -5.7056 -0.7552 H 1 UNK 0.0325
12 C3 4.0044 -5.4434 1.2160 C.3 1 UNK -0.0460
13 H6 5.0403 -5.2429 1.0383 H 1 UNK 0.0268
14 H7 3.6829 -4.9281 2.0969 H 1 UNK 0.0268
15 C4 3.8061 -6.9581 1.4090 C.3 1 UNK -0.0372
16 H8 4.3261 -7.2734 2.2894 H 1 UNK 0.0280
17 H9 2.7623 -7.1695 1.5120 H 1 UNK 0.0280
18 C5 4.3636 -7.7160 0.1898 C.3 1 UNK 0.0117
19 H10 3.6621 -7.6714 -0.6169 H 1 UNK 0.0462
20 H11 5.2839 -7.2678 -0.1218 H 1 UNK 0.0462
21 N1 4.5967 -9.0978 0.5626 N.am 1 UNK -0.3136
22 H12 4.4071 -9.4060 1.4782 H 1 UNK 0.1487
23 C6 5.0759 -9.9541 -0.3599 C.2 1 UNK 0.2399
24 C7 5.2967 -11.3627 0.1196 C.3 1 UNK 0.1524
25 H13 4.2985 -11.6825 0.3347 H 1 UNK 0.0662
26 C8 5.7002 -12.4137 -0.9381 C.3 1 UNK 0.0536
27 H14 4.9783 -12.3811 -1.7272 H 1 UNK 0.0998
28 S 7.3372 -12.0635 -1.6501 S.3 1 UNK -0.0937
29 C9 8.0724 -13.5662 -0.9605 C.3 1 UNK 0.0693
30 C10 8.6794 -13.2398 0.4178 C.3 1 UNK -0.0447
31 H15 9.0932 -14.1293 0.8450 H 1 UNK 0.0245
32 H16 9.4506 -12.5069 0.3034 H 1 UNK 0.0245
33 H17 7.9159 -12.8565 1.0621 H 1 UNK 0.0245
34 C11 9.1420 -14.1217 -1.9187 C.3 1 UNK -0.0447
35 H18 9.9163 -13.3948 -2.0489 H 1 UNK 0.0245
36 H19 9.5589 -15.0172 -1.5073 H 1 UNK 0.0245
37 H20 8.6940 -14.3392 -2.8658 H 1 UNK 0.0245
38 C12 6.8644 -14.5143 -0.8462 C.3 1 UNK 0.0958
39 H21 6.6209 -14.8955 -1.8159 H 1 UNK 0.0985
40 C13 7.1628 -15.7217 -0.0030 C.2 1 UNK 0.4041
41 O1 6.9859 -15.6414 1.2423 O.co2 1 UNK -0.2399
42 O2 7.5611 -16.7626 -0.5897 O.co2 1 UNK -0.2399
43 N2 5.7337 -13.7436 -0.3052 N.4 1 UNK 0.2496
44 H22 5.8448 -13.6382 0.7032 H 1 UNK 0.2035
45 H23 4.8619 -14.2356 -0.5009 H 1 UNK 0.2035
46 N3 5.9931 -11.4591 1.3951 N.am 1 UNK -0.2986
47 H24 5.5882 -11.9868 2.1210 H 1 UNK 0.1497
48 C14 7.1773 -10.8469 1.6130 C.2 1 UNK 0.2181
49 C15 7.8425 -10.0361 0.5343 C.3 1 UNK 0.0491
50 H25 8.8991 -10.1772 0.6275 H 1 UNK 0.0407
51 H26 7.4824 -10.3696 -0.4165 H 1 UNK 0.0407
52 C16 7.5619 -8.5416 0.6666 C.ar 1 UNK -0.0386
53 C17 7.3399 -7.9594 1.9180 C.ar 1 UNK -0.0581
54 H27 7.3621 -8.5427 2.7690 H 1 UNK 0.0620
55 C18 7.0880 -6.5888 2.0180 C.ar 1 UNK -0.0615
56 H28 6.9209 -6.1609 2.9421 H 1 UNK 0.0618
57 C19 7.0624 -5.7976 0.8668 C.ar 1 UNK -0.0617
58 H29 6.8866 -4.7834 0.9416 H 1 UNK 0.0618
59 C20 7.2747 -6.3791 -0.3855 C.ar 1 UNK -0.0615
60 H30 7.2454 -5.7967 -1.2370 H 1 UNK 0.0618
61 C21 7.5267 -7.7498 -0.4843 C.ar 1 UNK -0.0581
62 H31 7.6872 -8.1784 -1.4093 H 1 UNK 0.0620
63 O3 7.7443 -10.9389 2.6890 O.2 1 UNK -0.2754
64 O4 5.3256 -9.6421 -1.5135 O.2 1 UNK -0.2735
65 O5 6.1222 -3.3082 -0.7127 O.co2 1 UNK -0.2400
@<TRIPOS>BOND
1 1 65 ar
2 3 1 1
3 9 3 1
4 3 5 1
5 12 9 1
6 1 2 ar
7 15 12 1
8 18 15 1
9 21 18 1
10 23 21 am
11 23 64 2
12 24 23 1
13 46 24 1
14 24 26 1
15 48 46 am
16 26 43 1
17 48 63 2
18 49 48 1
19 52 49 1
20 52 61 ar
21 53 55 ar
22 55 57 ar
23 53 52 ar
24 61 59 ar
25 59 57 ar
26 26 28 1
27 28 29 1
28 43 38 1
29 38 29 1
30 38 40 1
31 29 34 1
32 29 30 1
33 40 42 ar
34 40 41 ar
35 3 4 1
36 9 11 1
37 9 10 1
38 5 8 1
39 5 7 1
40 5 6 1
41 12 14 1
42 12 13 1
43 15 17 1
44 15 16 1
45 18 20 1
46 18 19 1
47 21 22 1
48 24 25 1
49 46 47 1
50 26 27 1
51 49 51 1
52 49 50 1
53 55 56 1
54 53 54 1
55 61 62 1
56 59 60 1
57 57 58 1
58 43 45 1
59 43 44 1
60 38 39 1
61 34 37 1
62 34 36 1
63 34 35 1
64 30 33 1
65 30 32 1
66 30 31 1
@<TRIPOS>MOLECULE
FDBD00754
61 64 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.3564 -2.1074 -1.4995 O.3 1 UNK -0.3914
2 O1 5.1594 0.1280 -0.6983 O.2 1 UNK -0.2968
3 O2 -6.2296 -0.1013 1.7551 O.2 1 UNK -0.2879
4 C 1.7524 -0.1785 -0.2490 C.3 1 UNK -0.0143
5 C1 0.8423 1.0404 0.0171 C.3 1 UNK -0.0312
6 C2 3.0757 0.3025 0.4566 C.3 1 UNK 0.0344
7 C3 -0.5532 0.9257 -0.6199 C.3 1 UNK -0.0311
8 C4 -1.2741 -0.3432 -0.0428 C.3 1 UNK 0.0007
9 C5 3.1567 1.8109 0.0216 C.3 1 UNK -0.0310
10 C6 1.7138 2.2382 -0.3503 C.3 1 UNK -0.0459
11 C7 1.0527 -1.4167 0.3523 C.3 1 UNK -0.0200
12 C8 -0.3889 -1.6234 -0.1652 C.3 1 UNK 0.0599
13 C9 -2.7597 -0.4757 -0.5653 C.3 1 UNK 0.0131
14 C10 -1.3741 2.2005 -0.3504 C.3 1 UNK -0.0458
15 C11 2.0162 -0.4053 -1.7689 C.3 1 UNK -0.0583
16 C12 3.0961 0.1007 1.9830 C.3 1 UNK -0.0521
17 C13 4.2863 -0.4448 -0.0481 C.2 1 UNK 0.1397
18 C14 -2.8066 2.0849 -0.8563 C.3 1 UNK -0.0302
19 C15 -3.4639 0.8560 -0.2829 C.2 1 UNK -0.0559
20 C16 3.7866 2.7693 1.0290 C.3 1 UNK -0.0615
21 C17 -2.8706 -0.7666 -2.0791 C.3 1 UNK -0.0520
22 C18 -3.4599 -1.6280 0.1406 C.2 1 UNK -0.0701
23 C19 4.3508 -1.9217 0.2948 C.3 1 UNK 0.0036
24 C20 -4.5740 0.9699 0.4631 C.2 1 UNK -0.0149
25 C21 -4.5639 -1.5212 0.8864 C.2 1 UNK -0.0180
26 C22 -5.2069 -0.2098 1.0873 C.2 1 UNK 0.1787
27 C23 5.5926 -2.2837 1.0892 C.3 1 UNK -0.0586
28 H -1.2632 -2.2353 -1.8192 H 1 UNK 0.2098
29 H1 0.5304 1.1377 1.0360 H 1 UNK 0.0309
30 H2 -0.4587 0.8217 -1.6806 H 1 UNK 0.0308
31 H3 -1.3914 -0.2137 1.0128 H 1 UNK 0.0340
32 H4 3.8327 1.8774 -0.8051 H 1 UNK 0.0308
33 H5 1.4212 3.1023 0.2089 H 1 UNK 0.0271
34 H6 1.6249 2.4989 -1.3842 H 1 UNK 0.0271
35 H7 1.0175 -1.3026 1.4156 H 1 UNK 0.0296
36 H8 1.6196 -2.2738 0.0542 H 1 UNK 0.0296
37 H9 -0.8527 -2.3547 0.4632 H 1 UNK 0.0596
38 H10 -0.9011 3.0245 -0.8424 H 1 UNK 0.0271
39 H11 -1.4124 2.3468 0.7089 H 1 UNK 0.0271
40 H12 2.5009 0.4559 -2.1792 H 1 UNK 0.0235
41 H13 1.0857 -0.5646 -2.2725 H 1 UNK 0.0235
42 H14 2.6430 -1.2628 -1.8980 H 1 UNK 0.0235
43 H15 2.2604 0.6056 2.4207 H 1 UNK 0.0239
44 H16 4.0041 0.5006 2.3835 H 1 UNK 0.0239
45 H17 3.0379 -0.9443 2.2054 H 1 UNK 0.0239
46 H18 -2.7998 2.0164 -1.9241 H 1 UNK 0.0310
47 H19 -3.3561 2.9501 -0.5490 H 1 UNK 0.0310
48 H20 3.1924 2.7929 1.9185 H 1 UNK 0.0233
49 H21 3.8343 3.7509 0.6058 H 1 UNK 0.0233
50 H22 4.7746 2.4359 1.2688 H 1 UNK 0.0233
51 H23 -2.3919 0.0167 -2.6288 H 1 UNK 0.0241
52 H24 -3.9024 -0.8187 -2.3576 H 1 UNK 0.0241
53 H25 -2.3943 -1.6992 -2.2989 H 1 UNK 0.0241
54 H26 -3.0487 -2.5686 0.0348 H 1 UNK 0.0582
55 H27 4.3499 -2.4849 -0.6150 H 1 UNK 0.0339
56 H28 3.5000 -2.1505 0.9020 H 1 UNK 0.0339
57 H29 -4.9944 1.9019 0.6036 H 1 UNK 0.0655
58 H30 -4.9692 -2.3629 1.3249 H 1 UNK 0.0653
59 H31 6.4640 -2.0661 0.5077 H 1 UNK 0.0234
60 H32 5.5731 -3.3270 1.3258 H 1 UNK 0.0234
61 H33 5.6160 -1.7132 1.9941 H 1 UNK 0.0234
@<TRIPOS>BOND
1 1 12 1
2 2 17 2
3 3 26 2
4 4 5 1
5 4 6 1
6 4 11 1
7 4 15 1
8 5 7 1
9 5 10 1
10 6 9 1
11 6 16 1
12 6 17 1
13 7 8 1
14 7 14 1
15 8 12 1
16 8 13 1
17 9 10 1
18 9 20 1
19 11 12 1
20 13 19 1
21 13 21 1
22 13 22 1
23 14 18 1
24 17 23 1
25 18 19 1
26 19 24 2
27 22 25 2
28 23 27 1
29 24 26 1
30 25 26 1
31 1 28 1
32 5 29 1
33 7 30 1
34 8 31 1
35 9 32 1
36 10 33 1
37 10 34 1
38 11 35 1
39 11 36 1
40 12 37 1
41 14 38 1
42 14 39 1
43 15 40 1
44 15 41 1
45 15 42 1
46 16 43 1
47 16 44 1
48 16 45 1
49 18 46 1
50 18 47 1
51 20 48 1
52 20 49 1
53 20 50 1
54 21 51 1
55 21 52 1
56 21 53 1
57 22 54 1
58 23 55 1
59 23 56 1
60 24 57 1
61 25 58 1
62 27 59 1
63 27 60 1
64 27 61 1
@<TRIPOS>MOLECULE
FDBD00755
36 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.0459 4.6011 0.2014 Cl 1 UNK -0.0835
2 Cl1 -1.0166 -1.7941 -2.0306 Cl 1 UNK -0.0829
3 N 2.2143 -0.3523 0.0508 N.ar 1 UNK -0.1243
4 N1 -0.2371 -1.5306 1.4366 N.2 1 UNK -0.2700
5 N2 3.0603 -2.2986 0.6435 N.ar 1 UNK -0.2191
6 N3 3.8454 -1.7758 -0.3552 N.ar 1 UNK -0.1078
7 C 1.3824 0.7887 0.0240 C.ar 1 UNK 0.2256
8 C1 0.0478 0.7459 0.4734 C.ar 1 UNK 0.0736
9 C2 2.1046 -1.4306 0.8996 C.ar 1 UNK 0.3032
10 C3 -0.6936 -0.5263 0.7680 C.2 1 UNK 0.0811
11 C4 1.1042 -1.4922 1.9870 C.3 1 UNK 0.1443
12 C5 3.3465 -0.6049 -0.6797 C.ar 1 UNK 0.3005
13 C6 1.9244 2.0017 -0.4313 C.ar 1 UNK 0.0123
14 C7 -2.0756 -0.6775 0.2227 C.ar 1 UNK 0.0190
15 C8 -0.6868 1.9429 0.5402 C.ar 1 UNK -0.0279
16 C9 1.1705 3.1745 -0.3809 C.ar 1 UNK -0.0371
17 C10 -0.1265 3.1485 0.1191 C.ar 1 UNK 0.0420
18 C11 3.8620 0.2002 -1.8068 C.3 1 UNK 0.0425
19 C12 -2.3081 -1.2381 -1.0275 C.ar 1 UNK 0.0501
20 C13 -3.1330 -0.2379 1.0112 C.ar 1 UNK -0.0512
21 C14 -3.6160 -1.3610 -1.4964 C.ar 1 UNK -0.0427
22 C15 -4.4409 -0.3609 0.5423 C.ar 1 UNK -0.0611
23 C16 -4.6824 -0.9225 -0.7114 C.ar 1 UNK -0.0603
24 H 3.1894 -3.1674 1.0882 H 1 UNK 0.1947
25 H1 1.2714 -2.3732 2.5707 H 1 UNK 0.0637
26 H2 1.2035 -0.6212 2.6005 H 1 UNK 0.0637
27 H3 2.8859 2.0256 -0.8053 H 1 UNK 0.0684
28 H4 -1.6520 1.9291 0.9052 H 1 UNK 0.0641
29 H5 1.5761 4.0626 -0.7152 H 1 UNK 0.0634
30 H6 3.3039 1.1102 -1.8797 H 1 UNK 0.0354
31 H7 3.7610 -0.3540 -2.7165 H 1 UNK 0.0354
32 H8 4.8943 0.4272 -1.6402 H 1 UNK 0.0354
33 H9 -2.9512 0.1772 1.9384 H 1 UNK 0.0625
34 H10 -3.7947 -1.7763 -2.4241 H 1 UNK 0.0632
35 H11 -5.2299 -0.0364 1.1230 H 1 UNK 0.0618
36 H12 -5.6501 -1.0136 -1.0582 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 17 1
2 2 19 1
3 3 7 1
4 3 9 ar
5 3 12 ar
6 4 10 2
7 4 11 1
8 5 6 ar
9 5 9 ar
10 6 12 ar
11 7 8 ar
12 7 13 ar
13 8 10 1
14 8 15 ar
15 9 11 1
16 10 14 1
17 12 18 1
18 13 16 ar
19 14 19 ar
20 14 20 ar
21 15 17 ar
22 16 17 ar
23 19 21 ar
24 20 22 ar
25 21 23 ar
26 22 23 ar
27 5 24 1
28 11 25 1
29 11 26 1
30 13 27 1
31 15 28 1
32 16 29 1
33 18 30 1
34 18 31 1
35 18 32 1
36 20 33 1
37 21 34 1
38 22 35 1
39 23 36 1
@<TRIPOS>MOLECULE
FDBD00756
9 8 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.1712 0.2997 0.0000 O.3 1 UNK -0.3953
2 C -0.0463 -0.5665 0.0000 C.3 1 UNK 0.0414
3 C1 1.2175 0.2668 0.0000 C.3 1 UNK -0.0418
4 H -1.9853 -0.2276 0.0000 H 1 UNK 0.2094
5 H1 -0.0689 -1.1839 -0.8737 H 1 UNK 0.0554
6 H2 -0.0691 -1.1886 0.8703 H 1 UNK 0.0554
7 H3 1.2358 0.8869 -0.8718 H 1 UNK 0.0252
8 H4 2.0706 -0.3791 -0.0037 H 1 UNK 0.0252
9 H5 1.2394 0.8815 0.8755 H 1 UNK 0.0252
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 1
8 3 9 1
@<TRIPOS>MOLECULE
FDBD00757
56 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6009 2.8847 0.5775 O.3 1 UNK -0.4664
2 O1 -1.5592 1.4954 2.1550 O.2 1 UNK -0.2484
3 O2 -3.0028 2.1841 -1.0478 O.2 1 UNK -0.2752
4 O3 6.5171 -1.5104 -0.1719 O.3 1 UNK -0.4678
5 O4 6.3308 0.7885 -0.1149 O.2 1 UNK -0.2506
6 N 2.1037 0.3448 -0.4672 N.4 1 UNK 0.2358
7 N1 -2.1110 0.1425 -0.2406 N.am 1 UNK -0.2544
8 C -0.7754 0.6072 0.0534 C.3 1 UNK 0.1480
9 C1 0.0725 -0.5180 0.6546 C.3 1 UNK 0.0199
10 C2 -0.1087 1.1780 -1.2019 C.3 1 UNK 0.0199
11 C3 1.5429 -0.1177 0.8087 C.3 1 UNK -0.0294
12 C4 1.3688 1.5108 -0.9741 C.3 1 UNK -0.0294
13 C5 -1.0354 1.6882 1.0661 C.2 1 UNK 0.3315
14 C6 3.5237 0.6619 -0.3164 C.3 1 UNK -0.0216
15 C7 -2.4352 -1.2575 0.0224 C.ar 1 UNK 0.0374
16 C8 -3.1284 0.9874 -0.7760 C.2 1 UNK 0.2205
17 C9 4.3557 -0.6172 -0.3172 C.3 1 UNK 0.0849
18 C10 -4.4857 0.3177 -0.9716 C.3 1 UNK 0.0217
19 C11 -2.2422 -2.2167 -0.9719 C.ar 1 UNK -0.0402
20 C12 -2.9370 -1.6355 1.2680 C.ar 1 UNK -0.0402
21 C13 5.8344 -0.3270 -0.1899 C.2 1 UNK 0.3119
22 C14 -5.5280 1.2576 -1.5579 C.3 1 UNK -0.0570
23 C15 -0.7887 4.0077 1.4445 C.3 1 UNK 0.0817
24 C16 -2.5512 -3.5535 -0.7209 C.ar 1 UNK -0.0600
25 C17 -3.2459 -2.9724 1.5189 C.ar 1 UNK -0.0600
26 C18 -3.0530 -3.9313 0.5245 C.ar 1 UNK -0.0616
27 C19 7.9392 -1.3996 -0.0536 C.3 1 UNK 0.0817
28 H 2.0078 -0.4097 -1.1469 H 1 UNK 0.2033
29 H1 0.0138 -1.3731 0.0141 H 1 UNK 0.0343
30 H2 -0.3124 -0.7334 1.6295 H 1 UNK 0.0343
31 H3 -0.6226 2.0717 -1.4885 H 1 UNK 0.0343
32 H4 -0.1625 0.4337 -1.9687 H 1 UNK 0.0343
33 H5 1.6165 0.6706 1.5285 H 1 UNK 0.0815
34 H6 2.0957 -0.9754 1.1308 H 1 UNK 0.0815
35 H7 1.8036 1.8214 -1.9011 H 1 UNK 0.0815
36 H8 1.4317 2.2933 -0.2470 H 1 UNK 0.0815
37 H9 3.6734 1.1796 0.6080 H 1 UNK 0.0820
38 H10 3.8315 1.2775 -1.1357 H 1 UNK 0.0820
39 H11 4.1836 -1.1415 -1.2339 H 1 UNK 0.0431
40 H12 4.0593 -1.2066 0.5252 H 1 UNK 0.0431
41 H13 -4.8350 -0.0306 -0.0221 H 1 UNK 0.0356
42 H14 -4.3512 -0.4865 -1.6645 H 1 UNK 0.0356
43 H15 -1.8708 -1.9372 -1.8933 H 1 UNK 0.0636
44 H16 -3.0797 -0.9261 2.0038 H 1 UNK 0.0636
45 H17 -5.6873 2.0763 -0.8876 H 1 UNK 0.0234
46 H18 -6.4470 0.7279 -1.6986 H 1 UNK 0.0234
47 H19 -5.1830 1.6298 -2.4999 H 1 UNK 0.0234
48 H20 -0.4165 4.8912 0.9694 H 1 UNK 0.0661
49 H21 -0.2586 3.8445 2.3595 H 1 UNK 0.0661
50 H22 -1.8314 4.1270 1.6528 H 1 UNK 0.0661
51 H23 -2.4086 -4.2630 -1.4566 H 1 UNK 0.0618
52 H24 -3.6172 -3.2520 2.4403 H 1 UNK 0.0618
53 H25 -3.2816 -4.9204 0.7102 H 1 UNK 0.0618
54 H26 8.3740 -2.3773 -0.0492 H 1 UNK 0.0661
55 H27 8.1831 -0.8967 0.8588 H 1 UNK 0.0661
56 H28 8.3236 -0.8420 -0.8820 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 13 1
2 1 23 1
3 2 13 2
4 3 16 2
5 4 21 1
6 4 27 1
7 5 21 2
8 6 11 1
9 6 12 1
10 6 14 1
11 7 8 1
12 7 15 1
13 7 16 am
14 8 9 1
15 8 10 1
16 8 13 1
17 9 11 1
18 10 12 1
19 14 17 1
20 15 19 ar
21 15 20 ar
22 16 18 1
23 17 21 1
24 18 22 1
25 19 24 ar
26 20 25 ar
27 24 26 ar
28 25 26 ar
29 6 28 1
30 9 29 1
31 9 30 1
32 10 31 1
33 10 32 1
34 11 33 1
35 11 34 1
36 12 35 1
37 12 36 1
38 14 37 1
39 14 38 1
40 17 39 1
41 17 40 1
42 18 41 1
43 18 42 1
44 19 43 1
45 20 44 1
46 22 45 1
47 22 46 1
48 22 47 1
49 23 48 1
50 23 49 1
51 23 50 1
52 24 51 1
53 25 52 1
54 26 53 1
55 27 54 1
56 27 55 1
57 27 56 1
@<TRIPOS>MOLECULE
FDBD00758
31 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.3096 -0.1204 -0.7723 O.3 1 UNK -0.3139
2 O1 -4.7666 1.1933 -1.2254 O.3 1 UNK -0.3925
3 O2 4.1108 1.6471 0.3427 O.2 1 UNK -0.2650
4 N -0.0540 -0.0767 -0.0497 N.ar 1 UNK -0.0962
5 N1 1.7987 -1.5846 -0.5171 N.ar 1 UNK -0.1375
6 N2 1.1627 1.7446 0.4372 N.ar 1 UNK -0.2933
7 N3 3.9768 -0.5830 -0.2838 N.ar 1 UNK -0.2735
8 C -1.2303 -0.9221 -0.2595 C.3 1 UNK 0.2734
9 C1 -1.7266 -1.6105 1.0077 C.3 1 UNK 0.0400
10 C2 -2.9428 -0.7993 1.3911 C.3 1 UNK -0.0157
11 C3 -3.4714 -0.3685 0.0354 C.3 1 UNK 0.0886
12 C4 -4.3374 0.8746 0.0890 C.3 1 UNK 0.0706
13 C5 1.2487 -0.4157 -0.1744 C.ar 1 UNK 0.4808
14 C6 -0.0578 1.2476 0.3246 C.ar 1 UNK 0.2538
15 C7 1.9832 0.6980 0.1234 C.ar 1 UNK 0.2529
16 C8 3.4357 0.6594 0.0793 C.ar 1 UNK 0.2898
17 C9 3.1799 -1.5837 -0.5482 C.ar 1 UNK 0.2515
18 H -5.3219 1.9883 -1.2004 H 1 UNK 0.2095
19 H1 1.2626 -2.3823 -0.7303 H 1 UNK 0.4607
20 H2 1.4212 2.6604 0.6897 H 1 UNK 0.1714
21 H3 4.9527 -0.7001 -0.3391 H 1 UNK 0.1740
22 H4 -0.9275 -1.6833 -0.9478 H 1 UNK 0.1417
23 H5 -0.9848 -1.5763 1.7780 H 1 UNK 0.0357
24 H6 -1.9443 -2.6480 0.8625 H 1 UNK 0.0357
25 H7 -2.6741 0.0454 1.9905 H 1 UNK 0.0294
26 H8 -3.6540 -1.3387 1.9811 H 1 UNK 0.0294
27 H9 -4.1046 -1.1347 -0.3607 H 1 UNK 0.0621
28 H10 -5.1891 0.6924 0.7106 H 1 UNK 0.0583
29 H11 -3.7759 1.6902 0.4946 H 1 UNK 0.0583
30 H12 -0.9171 1.7921 0.4981 H 1 UNK 0.1601
31 H13 3.6329 -2.4734 -0.8096 H 1 UNK 0.1600
@<TRIPOS>BOND
1 1 8 1
2 1 11 1
3 2 12 1
4 3 16 2
5 4 8 1
6 4 13 ar
7 4 14 ar
8 5 13 ar
9 5 17 ar
10 6 14 ar
11 6 15 ar
12 7 16 ar
13 7 17 ar
14 8 9 1
15 9 10 1
16 10 11 1
17 11 12 1
18 13 15 ar
19 15 16 ar
20 2 18 1
21 5 19 1
22 6 20 1
23 7 21 1
24 8 22 1
25 9 23 1
26 9 24 1
27 10 25 1
28 10 26 1
29 11 27 1
30 12 28 1
31 12 29 1
32 14 30 1
33 17 31 1
@<TRIPOS>MOLECULE
FDBD00759
42 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.4713 0.3139 1.5543 S.3 1 UNK -0.0857
2 N -3.6672 -0.3495 1.0656 N.4 1 UNK 0.2333
3 N1 0.3359 0.0037 -0.6836 N.pl3 1 UNK -0.2979
4 C -2.1206 0.2259 -0.5536 C.3 1 UNK 0.0200
5 C1 -3.4670 0.0405 -1.2576 C.3 1 UNK -0.0034
6 C2 -2.2630 -0.5860 0.7287 C.3 1 UNK -0.0276
7 C3 -4.4008 -0.5252 -0.1897 C.3 1 UNK -0.0317
8 C4 -0.9309 -0.1961 -1.3994 C.3 1 UNK 0.0252
9 C5 -4.1447 -1.2335 2.1182 C.3 1 UNK -0.0431
10 C6 1.1285 -1.1437 -0.4266 C.ar 1 UNK 0.0479
11 C7 0.7015 1.3356 -0.3629 C.ar 1 UNK 0.0479
12 C8 2.1456 -1.1200 0.5481 C.ar 1 UNK 0.0341
13 C9 1.6761 1.6047 0.6184 C.ar 1 UNK 0.0341
14 C10 0.9641 -2.3440 -1.1520 C.ar 1 UNK -0.0393
15 C11 0.1394 2.4464 -1.0292 C.ar 1 UNK -0.0393
16 C12 2.9340 -2.2582 0.7936 C.ar 1 UNK -0.0462
17 C13 2.0403 2.9274 0.9276 C.ar 1 UNK -0.0462
18 C14 1.7536 -3.4709 -0.9073 C.ar 1 UNK -0.0599
19 C15 0.5085 3.7588 -0.7215 C.ar 1 UNK -0.0599
20 C16 2.7376 -3.4291 0.0688 C.ar 1 UNK -0.0606
21 C17 1.4576 3.9995 0.2602 C.ar 1 UNK -0.0606
22 H -3.8045 0.5859 1.4485 H 1 UNK 0.2031
23 H1 -1.9102 1.2569 -0.3595 H 1 UNK 0.0370
24 H2 -3.3725 -0.6440 -2.0745 H 1 UNK 0.0322
25 H3 -3.8351 0.9584 -1.6661 H 1 UNK 0.0322
26 H4 -2.0711 -1.6247 0.5576 H 1 UNK 0.0818
27 H5 -1.5754 -0.3092 1.5004 H 1 UNK 0.0818
28 H6 -5.3234 0.0163 -0.1681 H 1 UNK 0.0814
29 H7 -4.6575 -1.5478 -0.3725 H 1 UNK 0.0814
30 H8 -1.0306 -1.2322 -1.6474 H 1 UNK 0.0472
31 H9 -0.9162 0.4072 -2.2830 H 1 UNK 0.0472
32 H10 -4.0394 -2.2510 1.8045 H 1 UNK 0.0777
33 H11 -5.1754 -1.0265 2.3175 H 1 UNK 0.0777
34 H12 -3.5704 -1.0730 3.0066 H 1 UNK 0.0777
35 H13 0.2391 -2.3905 -1.8850 H 1 UNK 0.0636
36 H14 -0.5652 2.2843 -1.7656 H 1 UNK 0.0636
37 H15 3.6666 -2.2245 1.5197 H 1 UNK 0.0629
38 H16 2.7478 3.1045 1.6578 H 1 UNK 0.0629
39 H17 1.6043 -4.3340 -1.4530 H 1 UNK 0.0618
40 H18 0.0748 4.5485 -1.2248 H 1 UNK 0.0618
41 H19 3.3198 -4.2604 0.2561 H 1 UNK 0.0618
42 H20 1.7297 4.9672 0.4940 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 12 1
2 1 13 1
3 2 6 1
4 2 7 1
5 2 9 1
6 3 8 1
7 3 10 1
8 3 11 1
9 4 5 1
10 4 6 1
11 4 8 1
12 5 7 1
13 10 12 ar
14 10 14 ar
15 11 13 ar
16 11 15 ar
17 12 16 ar
18 13 17 ar
19 14 18 ar
20 15 19 ar
21 16 20 ar
22 17 21 ar
23 18 20 ar
24 19 21 ar
25 2 22 1
26 4 23 1
27 5 24 1
28 5 25 1
29 6 26 1
30 6 27 1
31 7 28 1
32 7 29 1
33 8 30 1
34 8 31 1
35 9 32 1
36 9 33 1
37 9 34 1
38 14 35 1
39 15 36 1
40 16 37 1
41 17 38 1
42 18 39 1
43 19 40 1
44 20 41 1
45 21 42 1
@<TRIPOS>MOLECULE
FDBD00760
30 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 1.5998 2.3519 0.4371 Cl 1 UNK -0.0812
2 Cl1 -1.5889 2.5083 0.3792 Cl 1 UNK -0.0782
3 O -2.8550 0.0578 -0.6980 O.3 1 UNK -0.4847
4 O1 3.3821 0.1053 -1.5940 O.2 1 UNK -0.2870
5 O2 -5.5593 -1.3465 1.1933 O.co2 1 UNK -0.5463
6 O3 -5.3036 0.7284 0.2891 O.co2 1 UNK -0.5463
7 C 1.2725 -0.1211 -0.6114 C.ar 1 UNK 0.0418
8 C1 3.4368 -0.8494 0.5776 C.2 1 UNK -0.0074
9 C2 2.7462 -0.2549 -0.6077 C.2 1 UNK 0.1901
10 C3 4.9422 -0.8591 0.5664 C.3 1 UNK -0.0274
11 C4 0.6469 1.0260 -0.1555 C.ar 1 UNK 0.0736
12 C5 0.5472 -1.1993 -1.0914 C.ar 1 UNK -0.0460
13 C6 -1.4921 0.0222 -0.6600 C.ar 1 UNK 0.1407
14 C7 -0.7459 1.0986 -0.1798 C.ar 1 UNK 0.1015
15 C8 -0.8455 -1.1268 -1.1156 C.ar 1 UNK -0.0177
16 C9 5.5248 0.4504 1.0802 C.3 1 UNK -0.0612
17 C10 2.7189 -1.2594 1.6339 C.2 1 UNK -0.0919
18 C11 -3.5488 -0.9355 0.0531 C.3 1 UNK 0.1287
19 C12 -4.8783 -0.3969 0.5034 C.2 1 UNK 0.0789
20 H 5.2792 -1.0171 -0.4368 H 1 UNK 0.0311
21 H1 5.2725 -1.6444 1.2138 H 1 UNK 0.0311
22 H2 1.0317 -2.0464 -1.4272 H 1 UNK 0.0626
23 H3 -1.3976 -1.9232 -1.4706 H 1 UNK 0.0655
24 H4 5.2085 1.2538 0.4482 H 1 UNK 0.0233
25 H5 6.5932 0.3919 1.0749 H 1 UNK 0.0233
26 H6 5.1822 0.6258 2.0786 H 1 UNK 0.0233
27 H7 1.6878 -1.2354 1.5977 H 1 UNK 0.0539
28 H8 3.1977 -1.5988 2.4828 H 1 UNK 0.0539
29 H9 -2.9662 -1.2049 0.9092 H 1 UNK 0.0760
30 H10 -3.7064 -1.7972 -0.5613 H 1 UNK 0.0760
@<TRIPOS>BOND
1 1 11 1
2 2 14 1
3 3 13 1
4 3 18 1
5 4 9 2
6 5 19 ar
7 6 19 ar
8 7 9 1
9 7 11 ar
10 7 12 ar
11 8 9 1
12 8 10 1
13 8 17 2
14 10 16 1
15 11 14 ar
16 12 15 ar
17 13 14 ar
18 13 15 ar
19 18 19 1
20 10 20 1
21 10 21 1
22 12 22 1
23 15 23 1
24 16 24 1
25 16 25 1
26 16 26 1
27 17 27 1
28 17 28 1
29 18 29 1
30 18 30 1
@<TRIPOS>MOLECULE
FDBD00761
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.8253 1.0488 1.3014 O.2 1 UNK -0.2964
2 N -2.6613 -1.3397 -0.4516 N.4 1 UNK 0.2381
3 N1 2.9959 0.1029 -0.5578 N.4 1 UNK 0.2744
4 N2 4.7173 1.4580 -0.2637 N.4 1 UNK 0.2662
5 C 1.3784 -1.2331 0.7488 C.3 1 UNK 0.0583
6 C1 0.6255 -2.5795 0.8384 C.3 1 UNK -0.0335
7 C2 -0.5502 -2.6918 -0.1450 C.3 1 UNK -0.0082
8 C3 -1.3560 -1.4474 -0.0667 C.3 1 UNK -0.0107
9 C4 -0.9324 -0.2196 0.3941 C.3 1 UNK 0.0686
10 C5 0.4288 -0.0313 0.8704 C.2 1 UNK 0.1503
11 C6 2.1877 -1.1067 -0.5393 C.3 1 UNK -0.0165
12 C7 -2.0343 0.6775 0.2932 C.3 1 UNK 0.0167
13 C8 -3.1036 -0.0514 -0.2407 C.3 1 UNK -0.0171
14 C9 -3.4676 -2.4125 -0.9961 C.3 1 UNK -0.0426
15 C10 -2.2357 2.0395 0.5993 C.3 1 UNK -0.0443
16 C11 -4.3599 0.5168 -0.4814 C.3 1 UNK -0.0094
17 C12 4.2713 0.2321 -0.1019 C.3 1 UNK -0.0069
18 C13 2.5932 1.3090 -1.0405 C.3 1 UNK 0.0148
19 C14 -3.4876 2.6193 0.3633 C.3 1 UNK -0.0524
20 C15 -4.5321 1.8676 -0.1689 C.3 1 UNK -0.0480
21 C16 3.6759 2.1346 -0.8478 C.3 1 UNK 0.0129
22 C17 5.0214 -0.8932 0.4927 C.3 1 UNK 0.0236
23 H -3.1910 -2.1153 -0.8494 H 1 UNK 0.2036
24 H1 2.4907 -0.7822 -0.5159 H 1 UNK 0.2096
25 H2 5.5365 1.4652 -0.8713 H 1 UNK 0.2074
26 H3 5.0067 1.8823 0.6176 H 1 UNK 0.2074
27 H4 2.0538 -1.2256 1.5787 H 1 UNK 0.0430
28 H5 0.2467 -2.6900 1.8330 H 1 UNK 0.0276
29 H6 1.3243 -3.3482 0.5822 H 1 UNK 0.0276
30 H7 -1.1590 -3.5321 0.1160 H 1 UNK 0.0320
31 H8 -0.1816 -2.8257 -1.1405 H 1 UNK 0.0320
32 H9 -0.6847 -2.2806 -0.0646 H 1 UNK 0.0858
33 H10 -0.1961 0.4491 0.7887 H 1 UNK 0.0438
34 H11 2.8336 -1.9553 -0.6263 H 1 UNK 0.0823
35 H12 1.5007 -1.0581 -1.3582 H 1 UNK 0.0823
36 H13 -1.4558 1.4807 0.6997 H 1 UNK 0.0364
37 H14 -4.1272 -0.0074 -0.5492 H 1 UNK 0.0854
38 H15 -4.5014 -2.2144 -0.8041 H 1 UNK 0.0778
39 H16 -3.1898 -3.3370 -0.5346 H 1 UNK 0.0778
40 H17 -3.3072 -2.4786 -2.0519 H 1 UNK 0.0778
41 H18 -1.5220 2.5960 0.0285 H 1 UNK 0.0270
42 H19 -2.1377 2.0758 1.6642 H 1 UNK 0.0270
43 H20 -5.0758 -0.0371 0.0892 H 1 UNK 0.0320
44 H21 -4.4802 0.4673 -1.5435 H 1 UNK 0.0320
45 H22 5.0122 -0.3904 0.3547 H 1 UNK 0.1468
46 H23 1.7425 1.6681 -0.4998 H 1 UNK 0.0870
47 H24 2.2971 1.2585 -2.0675 H 1 UNK 0.0870
48 H25 -3.3243 3.4347 -0.3101 H 1 UNK 0.0265
49 H26 -3.8352 2.8441 1.3500 H 1 UNK 0.0265
50 H27 -5.3334 1.9165 0.5386 H 1 UNK 0.0267
51 H28 -4.6780 2.3148 -1.1300 H 1 UNK 0.0267
52 H29 3.9956 2.5178 -1.7943 H 1 UNK 0.0869
53 H30 3.3827 2.9323 -0.1978 H 1 UNK 0.0869
54 H31 4.4101 -1.7714 0.4881 H 1 UNK 0.0344
55 H32 5.2896 -0.6506 1.4997 H 1 UNK 0.0344
56 H33 5.9078 -1.0727 -0.0791 H 1 UNK 0.0344
@<TRIPOS>BOND
1 1 10 2
2 2 8 1
3 2 13 1
4 2 14 1
5 3 11 1
6 3 17 1
7 3 18 1
8 4 17 1
9 4 21 1
10 5 6 1
11 5 10 1
12 5 11 1
13 6 7 1
14 7 8 1
15 8 9 1
16 9 10 1
17 9 12 1
18 12 13 1
19 12 15 1
20 13 16 1
21 15 19 1
22 16 20 1
23 17 22 1
24 18 21 1
25 19 20 1
26 2 23 1
27 3 24 1
28 4 25 1
29 4 26 1
30 5 27 1
31 6 28 1
32 6 29 1
33 7 30 1
34 7 31 1
35 8 32 1
36 9 33 1
37 11 34 1
38 11 35 1
39 12 36 1
40 13 37 1
41 14 38 1
42 14 39 1
43 14 40 1
44 15 41 1
45 15 42 1
46 16 43 1
47 16 44 1
48 17 45 1
49 18 46 1
50 18 47 1
51 19 48 1
52 19 49 1
53 20 50 1
54 20 51 1
55 21 52 1
56 21 53 1
57 22 54 1
58 22 55 1
59 22 56 1
@<TRIPOS>MOLECULE
FDBD00762
67 68 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.2190 1.6463 -1.6539 O.3 1 UNK -0.3914
2 O1 -6.1643 -1.1752 0.3261 O.3 1 UNK -0.3911
3 O2 -1.8815 -4.4202 1.2771 O.3 1 UNK -0.3878
4 O3 4.0697 2.5762 -0.5249 O.2 1 UNK -0.2758
5 N 4.4726 1.3063 1.3783 N.am 1 UNK -0.3156
6 C -3.4651 1.1445 -0.0066 C.3 1 UNK -0.0029
7 C1 -3.8968 -0.3233 0.1417 C.3 1 UNK 0.0087
8 C2 -4.7922 1.8462 -0.3116 C.3 1 UNK 0.0613
9 C3 -5.2464 -0.2386 0.8765 C.3 1 UNK 0.0641
10 C4 -5.7733 1.1891 0.6586 C.3 1 UNK 0.0001
11 C5 -2.4044 1.3592 -1.0749 C.3 1 UNK -0.0290
12 C6 -2.9049 -1.1672 0.8800 C.2 1 UNK -0.0796
13 C7 -2.0613 2.8120 -1.2216 C.2 1 UNK -0.0876
14 C8 -2.3328 -2.2670 0.3687 C.2 1 UNK -0.0595
15 C9 -1.3378 -3.1118 1.1153 C.3 1 UNK 0.0737
16 C10 -1.0675 3.4149 -0.5525 C.2 1 UNK -0.0879
17 C11 -0.0173 -3.2109 0.3377 C.3 1 UNK -0.0193
18 C12 -0.1740 2.7105 0.4274 C.3 1 UNK -0.0343
19 C13 0.8522 -1.9473 0.4222 C.3 1 UNK -0.0250
20 C14 1.2942 2.7968 -0.0020 C.3 1 UNK -0.0414
21 C15 2.1056 -2.0143 -0.4134 C.ar 1 UNK -0.0473
22 C16 2.2193 2.0212 0.9353 C.3 1 UNK 0.0242
23 C17 3.2839 -2.5202 0.1358 C.ar 1 UNK -0.0586
24 C18 2.0869 -1.5708 -1.7359 C.ar 1 UNK -0.0586
25 C19 3.6749 2.0217 0.4971 C.2 1 UNK 0.2130
26 C20 4.4433 -2.5823 -0.6371 C.ar 1 UNK -0.0615
27 C21 3.2465 -1.6331 -2.5088 C.ar 1 UNK -0.0615
28 C22 4.4246 -2.1390 -1.9594 C.ar 1 UNK -0.0617
29 C23 5.8941 1.1271 1.1903 C.3 1 UNK 0.0088
30 C24 6.6711 2.3492 1.6344 C.3 1 UNK -0.0495
31 H -4.5891 2.0673 -2.2596 H 1 UNK 0.2098
32 H1 -5.8300 -2.0752 0.4646 H 1 UNK 0.2098
33 H2 -2.7164 -4.3650 1.7679 H 1 UNK 0.2102
34 H3 4.0499 0.9012 2.1698 H 1 UNK 0.1487
35 H4 -2.9783 1.5295 0.8650 H 1 UNK 0.0335
36 H5 -3.9691 -0.8087 -0.8091 H 1 UNK 0.0372
37 H6 -4.7142 2.9073 -0.1985 H 1 UNK 0.0597
38 H7 -5.1314 -0.4610 1.9168 H 1 UNK 0.0600
39 H8 -6.7560 1.1640 0.2361 H 1 UNK 0.0315
40 H9 -5.8420 1.7303 1.5791 H 1 UNK 0.0315
41 H10 -2.7730 0.9924 -2.0101 H 1 UNK 0.0311
42 H11 -1.5203 0.8324 -0.7822 H 1 UNK 0.0311
43 H12 -2.6462 -0.8861 1.8387 H 1 UNK 0.0573
44 H13 -2.6223 3.3805 -1.8751 H 1 UNK 0.0569
45 H14 -2.5896 -2.5492 -0.5902 H 1 UNK 0.0594
46 H15 -1.1420 -2.6624 2.0664 H 1 UNK 0.0638
47 H16 -0.9078 4.4205 -0.7207 H 1 UNK 0.0569
48 H17 -0.2455 -3.3944 -0.6914 H 1 UNK 0.0296
49 H18 0.5455 -4.0050 0.7821 H 1 UNK 0.0296
50 H19 -0.4612 1.6814 0.4846 H 1 UNK 0.0307
51 H20 -0.2769 3.1839 1.3814 H 1 UNK 0.0307
52 H21 1.1351 -1.8001 1.4436 H 1 UNK 0.0314
53 H22 0.2652 -1.1388 0.0393 H 1 UNK 0.0314
54 H23 1.5916 3.8246 -0.0061 H 1 UNK 0.0273
55 H24 1.3763 2.3623 -0.9763 H 1 UNK 0.0273
56 H25 1.8808 1.0072 0.9809 H 1 UNK 0.0358
57 H26 2.1795 2.5086 1.8870 H 1 UNK 0.0358
58 H27 3.2978 -2.8486 1.1141 H 1 UNK 0.0620
59 H28 1.2153 -1.1966 -2.1424 H 1 UNK 0.0620
60 H29 5.3150 -2.9563 -0.2306 H 1 UNK 0.0618
61 H30 3.2328 -1.3049 -3.4871 H 1 UNK 0.0618
62 H31 5.2824 -2.1853 -2.5313 H 1 UNK 0.0618
63 H32 6.0880 0.9497 0.1531 H 1 UNK 0.0459
64 H33 6.2091 0.2948 1.7844 H 1 UNK 0.0459
65 H34 6.3703 3.1944 1.0513 H 1 UNK 0.0245
66 H35 7.7180 2.1756 1.4971 H 1 UNK 0.0245
67 H36 6.4739 2.5409 2.6685 H 1 UNK 0.0245
@<TRIPOS>BOND
1 1 8 1
2 2 9 1
3 3 15 1
4 4 25 2
5 5 25 am
6 5 29 1
7 6 7 1
8 6 8 1
9 6 11 1
10 7 9 1
11 7 12 1
12 8 10 1
13 9 10 1
14 11 13 1
15 12 14 2
16 13 16 2
17 14 15 1
18 15 17 1
19 16 18 1
20 17 19 1
21 18 20 1
22 19 21 1
23 20 22 1
24 21 23 ar
25 21 24 ar
26 22 25 1
27 23 26 ar
28 24 27 ar
29 26 28 ar
30 27 28 ar
31 29 30 1
32 1 31 1
33 2 32 1
34 3 33 1
35 5 34 1
36 6 35 1
37 7 36 1
38 8 37 1
39 9 38 1
40 10 39 1
41 10 40 1
42 11 41 1
43 11 42 1
44 12 43 1
45 13 44 1
46 14 45 1
47 15 46 1
48 16 47 1
49 17 48 1
50 17 49 1
51 18 50 1
52 18 51 1
53 19 52 1
54 19 53 1
55 20 54 1
56 20 55 1
57 22 56 1
58 22 57 1
59 23 58 1
60 24 59 1
61 26 60 1
62 27 61 1
63 28 62 1
64 29 63 1
65 29 64 1
66 30 65 1
67 30 66 1
68 30 67 1
@<TRIPOS>MOLECULE
FDBD00763
50 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 4.6197 0.7315 1.5275 S.2 1 UNK -0.0964
2 S1 1.8135 -1.1593 -2.0680 S.2 1 UNK -0.0964
3 O -6.8864 0.0268 -1.4844 O.co2 1 UNK -0.5493
4 O1 -5.9921 2.0370 -0.8888 O.co2 1 UNK -0.5493
5 N -2.5160 -0.0173 0.4309 N.4 1 UNK 0.2359
6 C -4.9022 -0.0164 -0.2288 C.3 1 UNK 0.0388
7 C1 -3.5694 0.7400 -0.2604 C.3 1 UNK -0.0238
8 C2 -5.3169 -0.3458 1.2040 C.3 1 UNK -0.0354
9 C3 -4.1828 -1.0562 1.9345 C.3 1 UNK -0.0117
10 C4 -2.8761 -0.2681 1.8333 C.3 1 UNK -0.0319
11 C5 -1.2386 0.6908 0.3493 C.3 1 UNK -0.0284
12 C6 -0.1236 -0.1574 0.9594 C.3 1 UNK 0.0066
13 C7 -5.9598 0.8154 -0.8873 C.2 1 UNK 0.0499
14 C8 1.2052 0.5492 0.8649 C.2 1 UNK -0.0697
15 C9 2.3300 0.1349 0.2383 C.2 1 UNK -0.0008
16 C10 3.5096 0.9559 0.2590 C.ar 1 UNK 0.0230
17 C11 2.2889 -1.1379 -0.4375 C.ar 1 UNK 0.0230
18 C12 3.8801 1.9240 -0.6245 C.ar 1 UNK -0.0357
19 C13 2.5875 -2.3654 0.0643 C.ar 1 UNK -0.0357
20 C14 5.1241 2.5118 -0.2546 C.ar 1 UNK -0.0512
21 C15 2.4226 -3.3777 -0.9245 C.ar 1 UNK -0.0512
22 C16 3.1118 2.3373 -1.8251 C.3 1 UNK -0.0386
23 C17 3.0293 -2.6501 1.4522 C.3 1 UNK -0.0386
24 C18 5.6367 1.9565 0.8970 C.ar 1 UNK -0.0235
25 C19 2.0050 -2.8597 -2.1307 C.ar 1 UNK -0.0235
26 H -2.4198 -0.9193 -0.0354 H 1 UNK 0.2034
27 H1 -4.7827 -0.9388 -0.7578 H 1 UNK 0.0413
28 H2 -3.2787 0.8938 -1.2786 H 1 UNK 0.0821
29 H3 -3.6982 1.6775 0.2390 H 1 UNK 0.0821
30 H4 -6.1772 -0.9818 1.1849 H 1 UNK 0.0275
31 H5 -5.5447 0.5647 1.7179 H 1 UNK 0.0275
32 H6 -4.0407 -2.0237 1.5002 H 1 UNK 0.0317
33 H7 -4.4472 -1.1399 2.9679 H 1 UNK 0.0317
34 H8 -2.9933 0.6687 2.3368 H 1 UNK 0.0814
35 H9 -2.0963 -0.8440 2.2863 H 1 UNK 0.0814
36 H10 -1.3122 1.6148 0.8838 H 1 UNK 0.0817
37 H11 -1.0099 0.8799 -0.6787 H 1 UNK 0.0817
38 H12 -0.0637 -1.0874 0.4337 H 1 UNK 0.0359
39 H13 -0.3484 -0.3248 1.9920 H 1 UNK 0.0359
40 H14 1.2638 1.4645 1.3381 H 1 UNK 0.0580
41 H15 5.5868 3.2651 -0.7870 H 1 UNK 0.0626
42 H16 2.5957 -4.3812 -0.7568 H 1 UNK 0.0626
43 H17 2.2162 1.7557 -1.8931 H 1 UNK 0.0278
44 H18 3.7065 2.1801 -2.7006 H 1 UNK 0.0278
45 H19 2.8588 3.3740 -1.7472 H 1 UNK 0.0278
46 H20 3.0786 -1.7356 2.0055 H 1 UNK 0.0278
47 H21 3.9965 -3.1073 1.4319 H 1 UNK 0.0278
48 H22 2.3313 -3.3127 1.9199 H 1 UNK 0.0278
49 H23 6.5285 2.2447 1.3289 H 1 UNK 0.0693
50 H24 1.8284 -3.4294 -2.9729 H 1 UNK 0.0693
@<TRIPOS>BOND
1 1 16 ar
2 1 24 ar
3 2 17 ar
4 2 25 ar
5 3 13 ar
6 4 13 ar
7 5 7 1
8 5 10 1
9 5 11 1
10 6 7 1
11 6 8 1
12 6 13 1
13 8 9 1
14 9 10 1
15 11 12 1
16 12 14 1
17 14 15 2
18 15 16 1
19 15 17 1
20 16 18 ar
21 17 19 ar
22 18 20 ar
23 18 22 1
24 19 21 ar
25 19 23 1
26 20 24 ar
27 21 25 ar
28 5 26 1
29 6 27 1
30 7 28 1
31 7 29 1
32 8 30 1
33 8 31 1
34 9 32 1
35 9 33 1
36 10 34 1
37 10 35 1
38 11 36 1
39 11 37 1
40 12 38 1
41 12 39 1
42 14 40 1
43 20 41 1
44 21 42 1
45 22 43 1
46 22 44 1
47 22 45 1
48 23 46 1
49 23 47 1
50 23 48 1
51 24 49 1
52 25 50 1
@<TRIPOS>MOLECULE
FDBD00764
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6923 -0.1549 0.4068 O.3 1 UNK -0.4566
2 O1 2.1500 2.7599 0.3222 O.3 1 UNK -0.4675
3 O2 0.3983 1.7946 -0.8339 O.2 1 UNK -0.2502
4 O3 -1.4554 -2.3104 0.1407 O.2 1 UNK -0.2450
5 N 3.1998 -0.3456 -0.8103 N.4 1 UNK 0.2382
6 C 3.0908 0.1240 0.5870 C.3 1 UNK -0.0040
7 C1 2.5793 -1.6811 -0.7568 C.3 1 UNK -0.0172
8 C2 1.6155 0.5331 0.8254 C.3 1 UNK 0.1357
9 C3 3.4745 -1.1044 1.4223 C.3 1 UNK -0.0037
10 C4 3.1264 -2.3020 0.5333 C.3 1 UNK -0.0044
11 C5 1.0563 -1.4497 -0.6882 C.3 1 UNK 0.0285
12 C6 0.6422 -0.6278 0.5429 C.3 1 UNK 0.1266
13 C7 4.5776 -0.3774 -1.2942 C.3 1 UNK -0.0426
14 C8 1.2951 1.7488 -0.0027 C.2 1 UNK 0.3190
15 C9 -1.6463 -1.1061 0.2095 C.2 1 UNK 0.3395
16 C10 1.9565 3.9831 -0.3951 C.3 1 UNK 0.0817
17 C11 -2.9892 -0.4858 0.0823 C.ar 1 UNK 0.0590
18 C12 -3.9396 -1.1079 -0.7013 C.ar 1 UNK -0.0478
19 C13 -3.2455 0.6932 0.7519 C.ar 1 UNK -0.0478
20 C14 -5.2013 -0.5255 -0.8207 C.ar 1 UNK -0.0610
21 C15 -4.5074 1.2756 0.6326 C.ar 1 UNK -0.0610
22 C16 -5.4853 0.6662 -0.1538 C.ar 1 UNK -0.0617
23 H 2.7416 0.2780 -1.4748 H 1 UNK 0.2036
24 H1 3.7082 0.9635 0.8297 H 1 UNK 0.0860
25 H2 2.7849 -2.3198 -1.5903 H 1 UNK 0.0852
26 H3 1.4899 0.7776 1.8595 H 1 UNK 0.0507
27 H4 2.9117 -1.1332 2.3318 H 1 UNK 0.0322
28 H5 4.5065 -1.0960 1.7050 H 1 UNK 0.0322
29 H6 3.9986 -2.8876 0.3302 H 1 UNK 0.0322
30 H7 2.4215 -2.9599 0.9972 H 1 UNK 0.0322
31 H8 0.5661 -2.3999 -0.6475 H 1 UNK 0.0356
32 H9 0.7711 -0.8977 -1.5593 H 1 UNK 0.0356
33 H10 0.6864 -1.2814 1.3889 H 1 UNK 0.0746
34 H11 5.1629 -1.0126 -0.6627 H 1 UNK 0.0778
35 H12 4.9838 0.6124 -1.2793 H 1 UNK 0.0778
36 H13 4.5955 -0.7552 -2.2951 H 1 UNK 0.0778
37 H14 2.6737 4.7062 -0.0671 H 1 UNK 0.0661
38 H15 0.9689 4.3517 -0.2117 H 1 UNK 0.0661
39 H16 2.0823 3.8059 -1.4428 H 1 UNK 0.0661
40 H17 -3.7204 -1.9895 -1.1909 H 1 UNK 0.0626
41 H18 -2.5157 1.1367 1.3313 H 1 UNK 0.0626
42 H19 -5.9247 -0.9763 -1.4025 H 1 UNK 0.0618
43 H20 -4.7176 2.1573 1.1261 H 1 UNK 0.0618
44 H21 -6.4189 1.0971 -0.2421 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 12 1
2 1 15 1
3 2 14 1
4 2 16 1
5 3 14 2
6 4 15 2
7 5 6 1
8 5 7 1
9 5 13 1
10 6 8 1
11 6 9 1
12 7 10 1
13 7 11 1
14 8 12 1
15 8 14 1
16 9 10 1
17 11 12 1
18 15 17 1
19 17 18 ar
20 17 19 ar
21 18 20 ar
22 19 21 ar
23 20 22 ar
24 21 22 ar
25 5 23 1
26 6 24 1
27 7 25 1
28 8 26 1
29 9 27 1
30 9 28 1
31 10 29 1
32 10 30 1
33 11 31 1
34 11 32 1
35 12 33 1
36 13 34 1
37 13 35 1
38 13 36 1
39 16 37 1
40 16 38 1
41 16 39 1
42 18 40 1
43 19 41 1
44 20 42 1
45 21 43 1
46 22 44 1
@<TRIPOS>MOLECULE
FDBD00765
49 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6254 1.3884 -2.5290 O.3 1 UNK -0.3815
2 O1 2.7574 -3.0505 -0.2877 O.3 1 UNK -0.4951
3 N -1.6556 0.6475 0.9883 N.4 1 UNK 0.2399
4 N1 3.0434 2.3993 0.5965 N.ar 1 UNK -0.2550
5 C -3.9643 0.0512 -0.0502 C.3 1 UNK -0.0200
6 C1 -1.7374 1.1685 -0.4028 C.3 1 UNK 0.0102
7 C2 -3.0331 0.6940 -1.0971 C.3 1 UNK -0.0032
8 C3 -3.2792 -1.2118 0.5230 C.3 1 UNK 0.0203
9 C4 -4.1160 1.0520 1.1104 C.3 1 UNK -0.0088
10 C5 -1.8602 -0.8221 1.0016 C.3 1 UNK -0.0249
11 C6 -2.7464 1.2717 1.7750 C.3 1 UNK -0.0312
12 C7 -0.4936 0.8277 -1.2264 C.3 1 UNK 0.1232
13 C8 -3.2463 -2.3507 -0.4511 C.2 1 UNK -0.0828
14 C9 0.7671 1.3461 -0.5812 C.ar 1 UNK -0.0031
15 C10 -3.8339 -3.5333 -0.2400 C.2 1 UNK -0.1022
16 C11 1.8141 0.4958 -0.2237 C.ar 1 UNK 0.0097
17 C12 0.8470 2.7075 -0.3572 C.ar 1 UNK -0.0372
18 C13 2.9538 1.0745 0.3728 C.ar 1 UNK 0.0715
19 C14 1.7545 -0.8910 -0.4427 C.ar 1 UNK -0.0104
20 C15 2.0014 3.1813 0.2321 C.ar 1 UNK 0.0286
21 C16 4.0035 0.2334 0.7322 C.ar 1 UNK -0.0323
22 C17 2.8189 -1.7086 -0.0737 C.ar 1 UNK 0.1208
23 C18 3.9445 -1.1454 0.5147 C.ar 1 UNK -0.0179
24 C19 3.8858 -3.8255 0.1161 C.3 1 UNK 0.0788
25 H -1.4363 1.0550 -2.9440 H 1 UNK 0.2105
26 H1 -0.7386 0.8640 1.3789 H 1 UNK 0.2037
27 H2 -4.9064 -0.1976 -0.4923 H 1 UNK 0.0312
28 H3 -1.7726 2.2360 -0.3389 H 1 UNK 0.0880
29 H4 -3.5248 1.5310 -1.5472 H 1 UNK 0.0324
30 H5 -2.7930 -0.0241 -1.8531 H 1 UNK 0.0324
31 H6 -3.8560 -1.5705 1.3498 H 1 UNK 0.0398
32 H7 -4.8044 0.6621 1.8308 H 1 UNK 0.0320
33 H8 -4.4853 1.9832 0.7345 H 1 UNK 0.0320
34 H9 -1.7209 -1.1817 1.9997 H 1 UNK 0.0820
35 H10 -1.1518 -1.2615 0.3308 H 1 UNK 0.0820
36 H11 -2.5619 2.3228 1.8525 H 1 UNK 0.0814
37 H12 -2.7656 0.8165 2.7432 H 1 UNK 0.0814
38 H13 -0.4165 -0.2380 -1.2835 H 1 UNK 0.0701
39 H14 -2.7390 -2.2137 -1.3393 H 1 UNK 0.0571
40 H15 -4.3495 -3.7040 0.6375 H 1 UNK 0.0532
41 H16 -3.7718 -4.2752 -0.9546 H 1 UNK 0.0532
42 H17 0.0767 3.3423 -0.6193 H 1 UNK 0.0636
43 H18 0.9166 -1.3057 -0.8797 H 1 UNK 0.0661
44 H19 2.0744 4.1960 0.4057 H 1 UNK 0.0830
45 H20 4.8458 0.6384 1.1700 H 1 UNK 0.0640
46 H21 4.7371 -1.7457 0.7911 H 1 UNK 0.0655
47 H22 3.7085 -4.8568 -0.1073 H 1 UNK 0.0660
48 H23 4.0397 -3.7099 1.1686 H 1 UNK 0.0660
49 H24 4.7552 -3.4909 -0.4103 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 12 1
2 2 22 1
3 2 24 1
4 3 6 1
5 3 10 1
6 3 11 1
7 4 18 ar
8 4 20 ar
9 5 7 1
10 5 8 1
11 5 9 1
12 6 7 1
13 6 12 1
14 8 10 1
15 8 13 1
16 9 11 1
17 12 14 1
18 13 15 2
19 14 16 ar
20 14 17 ar
21 16 18 ar
22 16 19 ar
23 17 20 ar
24 18 21 ar
25 19 22 ar
26 21 23 ar
27 22 23 ar
28 1 25 1
29 3 26 1
30 5 27 1
31 6 28 1
32 7 29 1
33 7 30 1
34 8 31 1
35 9 32 1
36 9 33 1
37 10 34 1
38 10 35 1
39 11 36 1
40 11 37 1
41 12 38 1
42 13 39 1
43 15 40 1
44 15 41 1
45 17 42 1
46 19 43 1
47 20 44 1
48 21 45 1
49 23 46 1
50 24 47 1
51 24 48 1
52 24 49 1
@<TRIPOS>MOLECULE
FDBD00766
22 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.6990 0.3331 -0.3064 S.O2 1 UNK 0.0326
2 O 1.1605 -2.0306 -0.1297 O.2 1 UNK -0.3543
3 O1 -2.1144 1.4984 -0.9422 O.2 1 UNK -0.1581
4 O2 -3.0173 -0.8583 -1.0699 O.2 1 UNK -0.1581
5 N -0.1601 -1.9169 0.2874 N.ar 1 UNK -0.0803
6 N1 -4.0768 0.8133 0.5733 N.3 1 UNK -0.2077
7 C -1.6432 -0.1438 1.0348 C.3 1 UNK 0.1272
8 C1 -0.3334 -0.6198 0.5590 C.ar 1 UNK 0.1137
9 C2 0.8337 0.1358 0.3350 C.ar 1 UNK 0.0459
10 C3 1.7510 -0.8047 -0.1001 C.ar 1 UNK 0.1675
11 C4 1.2312 1.4766 0.4420 C.ar 1 UNK -0.0491
12 C5 3.0671 -0.5145 -0.4473 C.ar 1 UNK -0.0161
13 C6 2.5508 1.8052 0.1002 C.ar 1 UNK -0.0609
14 C7 3.4499 0.8263 -0.3359 C.ar 1 UNK -0.0582
15 H -4.8012 1.1257 -0.0733 H 1 UNK 0.1439
16 H1 -3.8295 1.5776 1.2019 H 1 UNK 0.1439
17 H2 -2.1173 -0.9288 1.5862 H 1 UNK 0.0582
18 H3 -1.4803 0.7158 1.6508 H 1 UNK 0.0582
19 H4 0.5706 2.2014 0.7635 H 1 UNK 0.0625
20 H5 3.7217 -1.2451 -0.7679 H 1 UNK 0.0655
21 H6 2.8640 2.7859 0.1716 H 1 UNK 0.0618
22 H7 4.4148 1.0987 -0.5803 H 1 UNK 0.0619
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 6 1
4 1 7 1
5 2 5 ar
6 2 10 ar
7 5 8 ar
8 7 8 1
9 8 9 ar
10 9 10 ar
11 9 11 ar
12 10 12 ar
13 11 13 ar
14 12 14 ar
15 13 14 ar
16 6 15 1
17 6 16 1
18 7 17 1
19 7 18 1
20 11 19 1
21 12 20 1
22 13 21 1
23 14 22 1
@<TRIPOS>MOLECULE
FDBD00767
74 76 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -8.5697 -1.5654 0.3937 O.3 1 UNK -0.3885
2 O1 8.6295 -0.4524 -0.9561 O.3 1 UNK -0.3914
3 O2 4.8298 -2.4501 -1.3976 O.3 1 UNK -0.3914
4 C -0.4594 1.4168 -0.1107 C.3 1 UNK -0.0222
5 C1 -1.8404 1.0276 0.4704 C.3 1 UNK -0.0291
6 C2 0.4424 1.0133 1.0820 C.3 1 UNK -0.0139
7 C3 -1.5788 -0.3185 1.1847 C.3 1 UNK -0.0486
8 C4 -0.0628 -0.3836 1.4481 C.3 1 UNK -0.0457
9 C5 -0.2812 2.9269 -0.3685 C.3 1 UNK -0.0465
10 C6 -2.9968 0.9599 -0.5167 C.3 1 UNK -0.0224
11 C7 1.8916 1.2978 0.7937 C.2 1 UNK -0.0659
12 C8 -0.1479 0.6274 -1.4082 C.3 1 UNK -0.0587
13 C9 1.1933 3.2914 -0.6197 C.3 1 UNK -0.0488
14 C10 2.1456 2.7539 0.4609 C.3 1 UNK -0.0312
15 C11 -3.2145 2.3145 -1.1948 C.3 1 UNK -0.0587
16 C12 -4.2622 0.5258 0.1827 C.2 1 UNK -0.0845
17 C13 2.8768 0.3899 0.8254 C.2 1 UNK -0.0623
18 C14 -4.9442 -0.5869 -0.1300 C.2 1 UNK -0.0821
19 C15 4.2553 0.7092 0.5492 C.2 1 UNK -0.0624
20 C16 -6.2091 -1.0215 0.5747 C.3 1 UNK 0.0026
21 C17 5.2414 -0.1988 0.5808 C.2 1 UNK -0.0647
22 C18 -7.4457 -1.1061 -0.3712 C.3 1 UNK 0.0665
23 C19 6.6734 0.1582 0.2888 C.3 1 UNK -0.0051
24 C20 4.9906 -1.6556 0.8855 C.3 1 UNK -0.0051
25 C21 -5.9356 -2.3349 1.3220 C.3 1 UNK -0.0563
26 C22 7.2398 -0.7324 -0.8182 C.3 1 UNK 0.0613
27 C23 5.5890 -2.5639 -0.1948 C.3 1 UNK 0.0613
28 C24 7.0490 -2.2194 -0.4956 C.3 1 UNK -0.0001
29 C25 -7.2764 -2.0963 -1.5286 C.3 1 UNK -0.0358
30 C26 -7.8228 0.2731 -0.9318 C.3 1 UNK -0.0358
31 H -8.3716 -2.4384 0.7673 H 1 UNK 0.2102
32 H1 8.7511 0.4881 -1.1602 H 1 UNK 0.2098
33 H2 3.9020 -2.6670 -1.2160 H 1 UNK 0.2098
34 H3 -2.1909 1.7991 1.1237 H 1 UNK 0.0312
35 H4 0.3794 1.5901 1.9810 H 1 UNK 0.0351
36 H5 -1.8813 -1.1334 0.5608 H 1 UNK 0.0268
37 H6 -2.1343 -0.3881 2.0966 H 1 UNK 0.0268
38 H7 0.1345 -0.6009 2.4771 H 1 UNK 0.0271
39 H8 0.4185 -1.1544 0.8832 H 1 UNK 0.0271
40 H9 -0.6316 3.4682 0.4854 H 1 UNK 0.0271
41 H10 -0.8421 3.1846 -1.2425 H 1 UNK 0.0271
42 H11 -2.7491 0.2390 -1.2676 H 1 UNK 0.0343
43 H12 -0.2721 -0.4198 -1.2271 H 1 UNK 0.0235
44 H13 0.8606 0.8201 -1.7095 H 1 UNK 0.0235
45 H14 -0.8171 0.9371 -2.1835 H 1 UNK 0.0235
46 H15 1.2794 4.3575 -0.6483 H 1 UNK 0.0268
47 H16 1.4780 2.8387 -1.5464 H 1 UNK 0.0268
48 H17 3.1517 2.8544 0.1109 H 1 UNK 0.0310
49 H18 1.9772 3.3227 1.3514 H 1 UNK 0.0310
50 H19 -3.4634 3.0473 -0.4559 H 1 UNK 0.0235
51 H20 -4.0137 2.2351 -1.9018 H 1 UNK 0.0235
52 H21 -2.3186 2.6082 -1.7007 H 1 UNK 0.0235
53 H22 -4.6238 1.1192 0.9457 H 1 UNK 0.0572
54 H23 2.6368 -0.5862 1.0591 H 1 UNK 0.0617
55 H24 -4.5849 -1.1794 -0.8948 H 1 UNK 0.0573
56 H25 4.4951 1.6854 0.3155 H 1 UNK 0.0617
57 H26 -6.4777 -0.2677 1.2850 H 1 UNK 0.0368
58 H27 7.2557 0.0273 1.1769 H 1 UNK 0.0335
59 H28 6.7137 1.1769 -0.0360 H 1 UNK 0.0335
60 H29 3.9352 -1.8239 0.9365 H 1 UNK 0.0335
61 H30 5.4579 -1.8897 1.8192 H 1 UNK 0.0335
62 H31 -5.6659 -3.0955 0.6194 H 1 UNK 0.0236
63 H32 -6.8161 -2.6342 1.8512 H 1 UNK 0.0236
64 H33 -5.1342 -2.1901 2.0161 H 1 UNK 0.0236
65 H34 6.7170 -0.5250 -1.7284 H 1 UNK 0.0597
66 H35 5.5534 -3.5658 0.1791 H 1 UNK 0.0597
67 H36 7.6440 -2.4655 0.3590 H 1 UNK 0.0315
68 H37 7.3486 -2.7825 -1.3547 H 1 UNK 0.0315
69 H38 -7.0136 -3.0579 -1.1398 H 1 UNK 0.0257
70 H39 -6.5022 -1.7521 -2.1821 H 1 UNK 0.0257
71 H40 -8.1952 -2.1702 -2.0720 H 1 UNK 0.0257
72 H41 -7.9414 0.9658 -0.1249 H 1 UNK 0.0257
73 H42 -8.7413 0.1981 -1.4755 H 1 UNK 0.0257
74 H43 -7.0484 0.6163 -1.5856 H 1 UNK 0.0257
@<TRIPOS>BOND
1 1 22 1
2 2 26 1
3 3 27 1
4 4 5 1
5 4 6 1
6 4 9 1
7 4 12 1
8 5 7 1
9 5 10 1
10 6 8 1
11 6 11 1
12 7 8 1
13 9 13 1
14 10 15 1
15 10 16 1
16 11 14 1
17 11 17 2
18 13 14 1
19 16 18 2
20 17 19 1
21 18 20 1
22 19 21 2
23 20 22 1
24 20 25 1
25 21 23 1
26 21 24 1
27 22 29 1
28 22 30 1
29 23 26 1
30 24 27 1
31 26 28 1
32 27 28 1
33 1 31 1
34 2 32 1
35 3 33 1
36 5 34 1
37 6 35 1
38 7 36 1
39 7 37 1
40 8 38 1
41 8 39 1
42 9 40 1
43 9 41 1
44 10 42 1
45 12 43 1
46 12 44 1
47 12 45 1
48 13 46 1
49 13 47 1
50 14 48 1
51 14 49 1
52 15 50 1
53 15 51 1
54 15 52 1
55 16 53 1
56 17 54 1
57 18 55 1
58 19 56 1
59 20 57 1
60 23 58 1
61 23 59 1
62 24 60 1
63 24 61 1
64 25 62 1
65 25 63 1
66 25 64 1
67 26 65 1
68 27 66 1
69 28 67 1
70 28 68 1
71 29 69 1
72 29 70 1
73 29 71 1
74 30 72 1
75 30 73 1
76 30 74 1
@<TRIPOS>MOLECULE
FDBD00768
31 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.7258 -0.0270 0.2587 S.O2 1 UNK -0.0253
2 O 2.8125 1.2555 0.9368 O.2 1 UNK -0.1742
3 O1 3.0849 -1.2540 0.9494 O.2 1 UNK -0.1742
4 O2 -2.8271 2.6815 -0.2685 O.2 1 UNK -0.3916
5 O3 -0.8054 2.2192 0.4641 O.2 1 UNK -0.1241
6 N -1.3154 -0.5096 0.2211 N.4 1 UNK -0.1577
7 N1 -3.1332 -1.5580 -0.4665 N.4 1 UNK -0.3051
8 N2 -1.9352 1.8406 0.0412 N.4 1 UNK 0.0737
9 C 1.0882 -0.2079 -0.3739 C.3 1 UNK 0.1250
10 C1 0.0405 -0.3160 0.7249 C.3 1 UNK 0.1736
11 C2 3.7247 0.0740 -1.2091 C.3 1 UNK 0.0632
12 C3 -1.9063 -1.7098 -0.0195 C.3 1 UNK 0.2568
13 C4 -2.2022 0.4731 -0.0851 C.3 1 UNK 0.3721
14 C5 5.1903 0.2349 -0.8727 C.3 1 UNK -0.0457
15 C6 -3.3236 -0.1995 -0.5103 C.3 1 UNK 0.1038
16 C7 -1.2187 -2.9970 0.2094 C.3 1 UNK 0.0387
17 H -2.6549 3.5989 -0.1863 H 1 UNK 0.3294
18 H1 -3.7739 -2.2630 -0.7149 H 1 UNK 0.1708
19 H2 1.0488 -1.0940 -0.9724 H 1 UNK 0.0563
20 H3 0.8653 0.6679 -0.9467 H 1 UNK 0.0563
21 H4 0.2909 -1.1470 1.3507 H 1 UNK 0.1049
22 H5 0.0480 0.6114 1.2585 H 1 UNK 0.1049
23 H6 3.4067 0.9153 -1.7887 H 1 UNK 0.0497
24 H7 3.6048 -0.8355 -1.7598 H 1 UNK 0.0497
25 H8 5.3322 1.1405 -0.3207 H 1 UNK 0.0245
26 H9 5.7614 0.2750 -1.7766 H 1 UNK 0.0245
27 H10 5.5142 -0.5969 -0.2828 H 1 UNK 0.0245
28 H11 -4.1948 0.2576 -0.8218 H 1 UNK 0.0895
29 H12 -0.2301 -2.8132 0.5751 H 1 UNK 0.0353
30 H13 -1.1633 -3.5404 -0.7107 H 1 UNK 0.0353
31 H14 -1.7646 -3.5699 0.9296 H 1 UNK 0.0353
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 9 1
4 1 11 1
5 4 8 1
6 5 8 2
7 6 10 1
8 6 12 1
9 6 13 1
10 7 12 1
11 7 15 1
12 8 13 1
13 9 10 1
14 11 14 1
15 12 16 1
16 13 15 1
17 4 17 1
18 7 18 1
19 9 19 1
20 9 20 1
21 10 21 1
22 10 22 1
23 11 23 1
24 11 24 1
25 14 25 1
26 14 26 1
27 14 27 1
28 15 28 1
29 16 29 1
30 16 30 1
31 16 31 1
@<TRIPOS>MOLECULE
FDBD00769
68 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.6942 1.4795 0.9704 O.2 1 UNK -0.2754
2 O1 -4.5513 -1.4918 -0.0092 O.3 1 UNK -0.4916
3 O2 -5.8819 2.3214 -0.6690 O.co2 1 UNK -0.5445
4 O3 -6.6865 0.2382 -0.2455 O.co2 1 UNK -0.5445
5 N 2.8219 0.9446 -1.5513 N.pl3 1 UNK -0.3296
6 N1 1.2018 -0.7222 1.5011 N.am 1 UNK -0.3081
7 C 4.2868 1.0487 -1.6113 C.3 1 UNK 0.0122
8 C1 2.0674 2.1489 -1.9170 C.3 1 UNK 0.0122
9 C2 4.7729 2.2475 -0.7998 C.3 1 UNK -0.0372
10 C3 2.5530 3.3527 -1.1110 C.3 1 UNK -0.0372
11 C4 4.0626 3.5290 -1.2190 C.3 1 UNK -0.0502
12 C5 2.3960 -0.8236 0.6876 C.3 1 UNK 0.0503
13 C6 2.2554 -0.3164 -1.7733 C.ar 1 UNK 0.0347
14 C7 2.0318 -1.2020 -0.7328 C.ar 1 UNK -0.0062
15 C8 3.3941 -1.7918 1.3545 C.3 1 UNK -0.0279
16 C9 3.8481 -1.3971 2.7756 C.3 1 UNK -0.0447
17 C10 1.9105 -0.6893 -3.0724 C.ar 1 UNK -0.0403
18 C11 1.4733 -2.4502 -0.9534 C.ar 1 UNK -0.0550
19 C12 4.4676 0.0003 2.8232 C.3 1 UNK -0.0626
20 C13 4.8564 -2.4245 3.2981 C.3 1 UNK -0.0626
21 C14 1.3472 -1.9426 -3.3120 C.ar 1 UNK -0.0600
22 C15 1.1285 -2.8231 -2.2525 C.ar 1 UNK -0.0613
23 C16 0.4465 0.4370 1.5709 C.2 1 UNK 0.2178
24 C17 -0.7478 0.2635 2.4894 C.3 1 UNK 0.0492
25 C18 -2.0685 0.4689 1.7960 C.ar 1 UNK -0.0351
26 C19 -2.7071 -0.6137 1.2080 C.ar 1 UNK -0.0157
27 C20 -2.6279 1.7382 1.7550 C.ar 1 UNK -0.0573
28 C21 -3.9306 -0.4234 0.5658 C.ar 1 UNK 0.1296
29 C22 -3.8514 1.9286 1.1126 C.ar 1 UNK -0.0491
30 C23 -4.5026 0.8479 0.5179 C.ar 1 UNK 0.0390
31 C24 -5.7789 1.0689 -0.1477 C.2 1 UNK 0.0752
32 C25 -3.8425 -2.1742 -1.0412 C.3 1 UNK 0.0868
33 C26 -4.8389 -2.7780 -2.0077 C.3 1 UNK -0.0307
34 H 0.9163 -1.5061 2.0238 H 1 UNK 0.1493
35 H1 4.5896 1.1677 -2.6306 H 1 UNK 0.0464
36 H2 4.7136 0.1576 -1.2006 H 1 UNK 0.0464
37 H3 1.0287 1.9875 -1.7169 H 1 UNK 0.0464
38 H4 2.2172 2.3472 -2.9577 H 1 UNK 0.0464
39 H5 5.8252 2.3672 -0.9522 H 1 UNK 0.0280
40 H6 4.5564 2.0651 0.2321 H 1 UNK 0.0280
41 H7 2.2929 3.2099 -0.0830 H 1 UNK 0.0280
42 H8 2.0848 4.2302 -1.5057 H 1 UNK 0.0280
43 H9 4.3199 3.7609 -2.2314 H 1 UNK 0.0266
44 H10 4.3684 4.3253 -0.5730 H 1 UNK 0.0266
45 H11 2.8866 0.1250 0.6217 H 1 UNK 0.0549
46 H12 4.2638 -1.8490 0.7338 H 1 UNK 0.0289
47 H13 2.8780 -2.7235 1.4573 H 1 UNK 0.0289
48 H14 2.9770 -1.3825 3.3968 H 1 UNK 0.0296
49 H15 2.0721 -0.0378 -3.8563 H 1 UNK 0.0636
50 H16 1.3140 -3.0971 -0.1653 H 1 UNK 0.0621
51 H17 5.3447 0.0227 2.2107 H 1 UNK 0.0232
52 H18 4.7311 0.2394 3.8323 H 1 UNK 0.0232
53 H19 3.7605 0.7165 2.4599 H 1 UNK 0.0232
54 H20 5.7211 -2.4280 2.6679 H 1 UNK 0.0232
55 H21 4.4091 -3.3965 3.2953 H 1 UNK 0.0232
56 H22 5.1434 -2.1669 4.2962 H 1 UNK 0.0232
57 H23 1.0922 -2.2185 -4.2732 H 1 UNK 0.0618
58 H24 0.7116 -3.7504 -2.4298 H 1 UNK 0.0618
59 H25 -0.6689 0.9730 3.2864 H 1 UNK 0.0407
60 H26 -0.7302 -0.7458 2.8442 H 1 UNK 0.0407
61 H27 -2.2801 -1.5525 1.2456 H 1 UNK 0.0657
62 H28 -2.1426 2.5349 2.1963 H 1 UNK 0.0621
63 H29 -4.2748 2.8691 1.0773 H 1 UNK 0.0625
64 H30 -3.2435 -2.9501 -0.6123 H 1 UNK 0.0694
65 H31 -3.2077 -1.4862 -1.5595 H 1 UNK 0.0694
66 H32 -5.4712 -3.4651 -1.4852 H 1 UNK 0.0262
67 H33 -4.3145 -3.2953 -2.7838 H 1 UNK 0.0262
68 H34 -5.4353 -2.0004 -2.4373 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 23 2
2 2 28 1
3 2 32 1
4 3 31 ar
5 4 31 ar
6 5 7 1
7 5 8 1
8 5 13 1
9 6 12 1
10 6 23 am
11 7 9 1
12 8 10 1
13 9 11 1
14 10 11 1
15 12 14 1
16 12 15 1
17 13 14 ar
18 13 17 ar
19 14 18 ar
20 15 16 1
21 16 19 1
22 16 20 1
23 17 21 ar
24 18 22 ar
25 21 22 ar
26 23 24 1
27 24 25 1
28 25 26 ar
29 25 27 ar
30 26 28 ar
31 27 29 ar
32 28 30 ar
33 29 30 ar
34 30 31 1
35 32 33 1
36 6 34 1
37 7 35 1
38 7 36 1
39 8 37 1
40 8 38 1
41 9 39 1
42 9 40 1
43 10 41 1
44 10 42 1
45 11 43 1
46 11 44 1
47 12 45 1
48 15 46 1
49 15 47 1
50 16 48 1
51 17 49 1
52 18 50 1
53 19 51 1
54 19 52 1
55 19 53 1
56 20 54 1
57 20 55 1
58 20 56 1
59 21 57 1
60 22 58 1
61 24 59 1
62 24 60 1
63 26 61 1
64 27 62 1
65 29 63 1
66 32 64 1
67 32 65 1
68 33 66 1
69 33 67 1
70 33 68 1
@<TRIPOS>MOLECULE
FDBD00770
55 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.9506 1.9319 -0.2039 O.3 1 UNK -0.4643
2 O1 -1.9545 1.5324 1.8418 O.2 1 UNK -0.2498
3 N 0.7107 -0.8269 0.3013 N.4 1 UNK 0.2355
4 N1 8.4556 0.4029 0.2346 N.pl3 1 UNK -0.3580
5 C -2.2160 -0.2609 0.2330 C.3 1 UNK 0.1021
6 C1 -1.2935 -0.2293 -1.0125 C.3 1 UNK 0.0075
7 C2 -1.5313 -1.1367 1.3135 C.3 1 UNK 0.0075
8 C3 0.1641 0.1124 -0.6824 C.3 1 UNK -0.0306
9 C4 -0.0583 -0.7792 1.5478 C.3 1 UNK -0.0306
10 C5 -3.6375 -0.7742 -0.0517 C.ar 1 UNK -0.0302
11 C6 2.1215 -0.5379 0.5577 C.3 1 UNK -0.0278
12 C7 -2.3442 1.1609 0.7430 C.2 1 UNK 0.3181
13 C8 2.9425 -0.6313 -0.7289 C.3 1 UNK 0.0127
14 C9 -3.9833 -1.1775 -1.3387 C.ar 1 UNK -0.0575
15 C10 -4.5717 -0.8325 0.9791 C.ar 1 UNK -0.0575
16 C11 4.4034 -0.3573 -0.4745 C.ar 1 UNK -0.0422
17 C12 -5.2727 -1.6428 -1.5967 C.ar 1 UNK -0.0615
18 C13 -5.8611 -1.2979 0.7210 C.ar 1 UNK -0.0615
19 C14 -6.2116 -1.7030 -0.5668 C.ar 1 UNK -0.0617
20 C15 -3.1368 3.3063 0.1490 C.3 1 UNK 0.0897
21 C16 4.8775 0.9426 -0.5620 C.ar 1 UNK -0.0567
22 C17 5.2480 -1.4100 -0.1560 C.ar 1 UNK -0.0567
23 C18 -3.8173 4.0222 -0.9983 C.3 1 UNK -0.0306
24 C19 6.2287 1.1961 -0.3256 C.ar 1 UNK -0.0408
25 C20 6.5992 -1.1566 0.0805 C.ar 1 UNK -0.0408
26 C21 7.0895 0.1466 -0.0043 C.ar 1 UNK 0.0246
27 H 0.6384 -1.7691 -0.0826 H 1 UNK 0.2033
28 H1 8.8017 1.3226 0.1748 H 1 UNK 0.1423
29 H2 9.0631 -0.3379 0.4612 H 1 UNK 0.1423
30 H3 -1.6683 0.5060 -1.6935 H 1 UNK 0.0331
31 H4 -1.2995 -1.2124 -1.4349 H 1 UNK 0.0331
32 H5 -1.5866 -2.1598 1.0051 H 1 UNK 0.0331
33 H6 -2.0478 -0.9618 2.2341 H 1 UNK 0.0331
34 H7 0.7476 0.0611 -1.5779 H 1 UNK 0.0815
35 H8 0.1994 1.0991 -0.2699 H 1 UNK 0.0815
36 H9 -0.0007 0.2089 1.9543 H 1 UNK 0.0815
37 H10 0.3571 -1.4949 2.2261 H 1 UNK 0.0815
38 H11 2.5002 -1.2443 1.2665 H 1 UNK 0.0818
39 H12 2.2013 0.4577 0.9415 H 1 UNK 0.0818
40 H13 2.5715 0.0861 -1.4308 H 1 UNK 0.0365
41 H14 2.8499 -1.6252 -1.1144 H 1 UNK 0.0365
42 H15 -3.2876 -1.1323 -2.0996 H 1 UNK 0.0621
43 H16 -4.3109 -0.5322 1.9314 H 1 UNK 0.0621
44 H17 -5.5321 -1.9425 -2.5495 H 1 UNK 0.0618
45 H18 -6.5557 -1.3425 1.4829 H 1 UNK 0.0618
46 H19 -7.1656 -2.0473 -0.7577 H 1 UNK 0.0618
47 H20 -2.1866 3.7592 0.3413 H 1 UNK 0.0694
48 H21 -3.7429 3.3748 1.0281 H 1 UNK 0.0694
49 H22 4.2366 1.7157 -0.7999 H 1 UNK 0.0621
50 H23 4.8802 -2.3723 -0.0945 H 1 UNK 0.0621
51 H24 -3.2078 3.9511 -1.8748 H 1 UNK 0.0262
52 H25 -3.9569 5.0520 -0.7435 H 1 UNK 0.0262
53 H26 -4.7682 3.5695 -1.1874 H 1 UNK 0.0262
54 H27 6.5915 2.1602 -0.3884 H 1 UNK 0.0636
55 H28 7.2360 -1.9331 0.3182 H 1 UNK 0.0636
@<TRIPOS>BOND
1 1 12 1
2 1 20 1
3 2 12 2
4 3 8 1
5 3 9 1
6 3 11 1
7 4 26 1
8 5 6 1
9 5 7 1
10 5 10 1
11 5 12 1
12 6 8 1
13 7 9 1
14 10 14 ar
15 10 15 ar
16 11 13 1
17 13 16 1
18 14 17 ar
19 15 18 ar
20 16 21 ar
21 16 22 ar
22 17 19 ar
23 18 19 ar
24 20 23 1
25 21 24 ar
26 22 25 ar
27 24 26 ar
28 25 26 ar
29 3 27 1
30 4 28 1
31 4 29 1
32 6 30 1
33 6 31 1
34 7 32 1
35 7 33 1
36 8 34 1
37 8 35 1
38 9 36 1
39 9 37 1
40 11 38 1
41 11 39 1
42 13 40 1
43 13 41 1
44 14 42 1
45 15 43 1
46 17 44 1
47 18 45 1
48 19 46 1
49 20 47 1
50 20 48 1
51 21 49 1
52 22 50 1
53 23 51 1
54 23 52 1
55 23 53 1
56 24 54 1
57 25 55 1
@<TRIPOS>MOLECULE
FDBD00771
30 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -0.9028 -1.0354 -0.4766 N.pl3 1 UNK -0.1101
2 N1 -2.8847 0.0283 -0.5677 N.pl3 1 UNK -0.0038
3 N2 -2.7111 -1.8493 0.8657 N.pl3 1 UNK -0.2860
4 N3 -3.6276 2.2338 -0.4168 N.pl3 1 UNK -0.2888
5 N4 -2.1929 1.5019 1.2024 N.pl3 1 UNK -0.2888
6 C 1.3411 -1.9938 -0.5969 C.3 1 UNK 0.0066
7 C1 2.0356 -0.6896 -0.2910 C.ar 1 UNK -0.0443
8 C2 -0.0437 -2.0941 0.0367 C.3 1 UNK 0.1088
9 C3 1.8606 0.3902 -1.1426 C.ar 1 UNK -0.0585
10 C4 2.8369 -0.5938 0.8362 C.ar 1 UNK -0.0585
11 C5 2.5029 1.5957 -0.8599 C.ar 1 UNK -0.0615
12 C6 3.4790 0.6118 1.1191 C.ar 1 UNK -0.0615
13 C7 3.3119 1.7066 0.2710 C.ar 1 UNK -0.0617
14 C8 -2.1200 -0.9908 -0.0358 C.cat 1 UNK 0.4249
15 C9 -2.8852 1.1784 0.0564 C.cat 1 UNK 0.3873
16 H -2.1888 -2.5847 1.2603 H 1 UNK 0.2548
17 H1 -3.6556 -1.7273 1.1151 H 1 UNK 0.2548
18 H2 -4.1685 2.1286 -1.2327 H 1 UNK 0.2547
19 H3 -3.6185 3.0950 0.0601 H 1 UNK 0.2547
20 H4 -1.6229 0.8288 1.6397 H 1 UNK 0.2547
21 H5 -2.2681 2.4062 1.5842 H 1 UNK 0.2547
22 H6 1.9444 -2.7964 -0.2271 H 1 UNK 0.0345
23 H7 1.2126 -2.0472 -1.6578 H 1 UNK 0.0345
24 H8 -0.4735 -3.0452 -0.1991 H 1 UNK 0.0696
25 H9 0.0466 -1.9905 1.0978 H 1 UNK 0.0696
26 H10 1.2608 0.3030 -1.9778 H 1 UNK 0.0620
27 H11 2.9572 -1.4069 1.4602 H 1 UNK 0.0620
28 H12 2.3796 2.4056 -1.4875 H 1 UNK 0.0618
29 H13 4.0776 0.6938 1.9558 H 1 UNK 0.0618
30 H14 3.7868 2.5986 0.4802 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 8 1
2 1 14 2
3 2 14 1
4 2 15 2
5 3 14 1
6 4 15 1
7 5 15 1
8 6 7 1
9 6 8 1
10 7 9 ar
11 7 10 ar
12 9 11 ar
13 10 12 ar
14 11 13 ar
15 12 13 ar
16 3 16 1
17 3 17 1
18 4 18 1
19 4 19 1
20 5 20 1
21 5 21 1
22 6 22 1
23 6 23 1
24 8 24 1
25 8 25 1
26 9 26 1
27 10 27 1
28 11 28 1
29 12 29 1
30 13 30 1
@<TRIPOS>MOLECULE
FDBD00772
29 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 2.7385 0.0003 -0.0001 N.4 1 UNK 0.2229
2 C 1.2768 -0.0029 0.0053 C.3 1 UNK -0.0127
3 C1 -0.7870 -0.7575 -1.2444 C.3 1 UNK -0.0352
4 C2 -0.7955 -0.6961 1.2763 C.3 1 UNK -0.0352
5 C3 -0.7876 1.4563 -0.0372 C.3 1 UNK -0.0352
6 C4 0.7526 -0.7582 -1.2357 C.3 1 UNK -0.0041
7 C5 0.7442 -0.6971 1.2780 C.3 1 UNK -0.0041
8 C6 0.7520 1.4502 -0.0318 C.3 1 UNK -0.0041
9 C7 -1.3007 -1.4458 0.0317 C.3 1 UNK -0.0469
10 C8 -1.2925 0.6949 -1.2747 C.3 1 UNK -0.0469
11 C9 -1.3009 0.7560 1.2325 C.3 1 UNK -0.0469
12 H 3.0807 -0.9603 0.0244 H 1 UNK 0.1999
13 H1 3.0804 0.5041 0.8183 H 1 UNK 0.1999
14 H2 3.0744 0.4594 -0.8468 H 1 UNK 0.1999
15 H3 -1.1435 -1.2820 -2.1062 H 1 UNK 0.0303
16 H4 -1.1580 -1.1780 2.1602 H 1 UNK 0.0303
17 H5 -1.1448 2.4646 -0.0630 H 1 UNK 0.0303
18 H6 1.1059 -1.7679 -1.2108 H 1 UNK 0.0325
19 H7 1.1080 -0.2697 -2.1189 H 1 UNK 0.0325
20 H8 1.0975 -0.1728 2.1413 H 1 UNK 0.0325
21 H9 1.0937 -1.7082 1.2977 H 1 UNK 0.0325
22 H10 1.1110 1.9337 -0.9162 H 1 UNK 0.0325
23 H11 1.1014 1.9711 0.8351 H 1 UNK 0.0325
24 H12 -0.9449 -2.4546 0.0575 H 1 UNK 0.0271
25 H13 -2.3707 -1.4372 0.0279 H 1 UNK 0.0271
26 H14 -2.3625 0.6972 -1.2794 H 1 UNK 0.0271
27 H15 -0.9235 1.1758 -2.1564 H 1 UNK 0.0271
28 H16 -0.9451 1.2807 2.0945 H 1 UNK 0.0271
29 H17 -2.3709 0.7543 1.2232 H 1 UNK 0.0271
@<TRIPOS>BOND
1 1 2 1
2 2 6 1
3 2 7 1
4 2 8 1
5 3 6 1
6 3 9 1
7 3 10 1
8 4 7 1
9 4 9 1
10 4 11 1
11 5 8 1
12 5 10 1
13 5 11 1
14 1 12 1
15 1 13 1
16 1 14 1
17 3 15 1
18 4 16 1
19 5 17 1
20 6 18 1
21 6 19 1
22 7 20 1
23 7 21 1
24 8 22 1
25 8 23 1
26 9 24 1
27 9 25 1
28 10 26 1
29 10 27 1
30 11 28 1
31 11 29 1
@<TRIPOS>MOLECULE
FDBD00773
23 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.2301 1.6554 -0.2213 O.3 1 UNK -0.3887
2 O1 -2.6598 1.6655 -0.1573 O.2 1 UNK -0.3916
3 O2 -0.6054 2.2340 0.3674 O.2 1 UNK -0.1241
4 N 0.2076 -0.4284 0.2301 N.4 1 UNK -0.1570
5 N1 -0.9747 -2.2460 -0.2496 N.4 1 UNK -0.3051
6 N2 -1.4573 1.3468 0.0717 N.4 1 UNK 0.0737
7 C 1.3441 0.3929 0.5835 C.3 1 UNK 0.1772
8 C1 0.2145 -1.7861 0.0699 C.3 1 UNK 0.2568
9 C2 -1.0672 0.0050 -0.0020 C.3 1 UNK 0.3721
10 C3 2.1070 0.8894 -0.6372 C.3 1 UNK 0.1036
11 C4 -1.7784 -1.1345 -0.2962 C.3 1 UNK 0.1038
12 C5 1.4394 -2.5939 0.2409 C.3 1 UNK 0.0387
13 H 3.7136 1.9700 -1.0011 H 1 UNK 0.2097
14 H1 -2.9240 2.5632 -0.1087 H 1 UNK 0.3294
15 H2 -1.2320 -3.1812 -0.4182 H 1 UNK 0.1708
16 H3 2.0085 -0.1843 1.1920 H 1 UNK 0.1056
17 H4 0.9754 1.2501 1.1072 H 1 UNK 0.1056
18 H5 2.4413 0.0516 -1.2127 H 1 UNK 0.0621
19 H6 1.4623 1.5007 -1.2336 H 1 UNK 0.0621
20 H7 -2.7851 -1.1517 -0.5225 H 1 UNK 0.0895
21 H8 2.2560 -1.9530 0.5004 H 1 UNK 0.0353
22 H9 1.6619 -3.1024 -0.6739 H 1 UNK 0.0353
23 H10 1.2876 -3.3114 1.0200 H 1 UNK 0.0353
@<TRIPOS>BOND
1 1 10 1
2 2 6 1
3 3 6 2
4 4 7 1
5 4 8 1
6 4 9 1
7 5 8 1
8 5 11 1
9 6 9 1
10 7 10 1
11 8 12 1
12 9 11 1
13 1 13 1
14 2 14 1
15 5 15 1
16 7 16 1
17 7 17 1
18 10 18 1
19 10 19 1
20 11 20 1
21 12 21 1
22 12 22 1
23 12 23 1
@<TRIPOS>MOLECULE
FDBD00774
56 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.0191 -2.6709 -0.5130 O.3 1 UNK -0.3908
2 O1 4.1470 1.8261 0.8402 O.2 1 UNK -0.2970
3 O2 -0.7521 -4.5658 -0.7371 O.3 1 UNK -0.3878
4 O3 -3.0274 1.3856 -2.4518 O.co2 1 UNK -0.5498
5 O4 -0.7944 1.0297 -2.2638 O.co2 1 UNK -0.5498
6 C 2.2990 -1.1145 0.1831 C.3 1 UNK 0.0134
7 C1 2.2351 0.4108 0.3557 C.3 1 UNK 0.0296
8 C2 3.5621 -1.3359 -0.6598 C.3 1 UNK 0.0688
9 C3 4.5821 -0.3549 -0.0861 C.3 1 UNK 0.0327
10 C4 3.7077 0.7602 0.4264 C.2 1 UNK 0.1398
11 C5 1.4737 0.8455 1.5957 C.3 1 UNK -0.0246
12 C6 1.0678 -1.6733 -0.4551 C.2 1 UNK -0.0793
13 C7 0.2893 -2.6053 0.1139 C.2 1 UNK -0.0595
14 C8 1.4303 2.3219 1.8873 C.2 1 UNK -0.0873
15 C9 -0.9469 -3.1652 -0.5321 C.3 1 UNK 0.0734
16 C10 -2.2022 -2.9973 0.3349 C.3 1 UNK -0.0232
17 C11 -2.7616 -1.5717 0.3180 C.3 1 UNK -0.0504
18 C12 0.5427 3.2126 1.4193 C.2 1 UNK -0.0879
19 C13 -3.9674 -1.3814 1.2439 C.3 1 UNK -0.0532
20 C14 -0.5862 2.8553 0.4969 C.3 1 UNK -0.0344
21 C15 -4.5721 0.0215 1.1766 C.3 1 UNK -0.0559
22 C16 -0.5354 3.5864 -0.8518 C.3 1 UNK -0.0445
23 C17 -1.6960 3.2416 -1.7901 C.3 1 UNK -0.0129
24 C18 -5.7570 0.1601 2.1208 C.3 1 UNK -0.0653
25 C19 -1.7572 1.7787 -2.1722 C.2 1 UNK 0.0418
26 H 3.3608 -3.2804 -0.8818 H 1 UNK 0.2098
27 H1 0.0368 -4.7059 -1.2838 H 1 UNK 0.2102
28 H2 2.3445 -1.6294 1.1199 H 1 UNK 0.0375
29 H3 1.7010 0.9072 -0.4274 H 1 UNK 0.0387
30 H4 3.3925 -1.1791 -1.7046 H 1 UNK 0.0603
31 H5 5.2510 -0.0047 -0.8443 H 1 UNK 0.0367
32 H6 5.2114 -0.7840 0.6655 H 1 UNK 0.0367
33 H7 1.9250 0.3631 2.4375 H 1 UNK 0.0314
34 H8 0.4571 0.5686 1.4094 H 1 UNK 0.0314
35 H9 0.8015 -1.3212 -1.3879 H 1 UNK 0.0574
36 H10 0.5537 -2.9576 1.0472 H 1 UNK 0.0594
37 H11 2.1626 2.6886 2.5152 H 1 UNK 0.0569
38 H12 -1.0983 -2.6301 -1.4462 H 1 UNK 0.0637
39 H13 -1.9552 -3.2536 1.3440 H 1 UNK 0.0293
40 H14 -2.9563 -3.6393 -0.0702 H 1 UNK 0.0293
41 H15 -3.0611 -1.3365 -0.6819 H 1 UNK 0.0266
42 H16 -1.9866 -0.9236 0.6705 H 1 UNK 0.0266
43 H17 0.6417 4.1980 1.7096 H 1 UNK 0.0569
44 H18 -3.6546 -1.5676 2.2501 H 1 UNK 0.0265
45 H19 -4.7236 -2.0661 0.9210 H 1 UNK 0.0265
46 H20 -1.5084 3.1017 0.9803 H 1 UNK 0.0307
47 H21 -0.5013 1.8091 0.2891 H 1 UNK 0.0307
48 H22 -4.9000 0.2118 0.1760 H 1 UNK 0.0263
49 H23 -3.8225 0.7262 1.4706 H 1 UNK 0.0263
50 H24 0.3808 3.3281 -1.3405 H 1 UNK 0.0272
51 H25 -0.6080 4.6328 -0.6402 H 1 UNK 0.0272
52 H26 -1.5904 3.8199 -2.6842 H 1 UNK 0.0325
53 H27 -2.6001 3.4646 -1.2631 H 1 UNK 0.0325
54 H28 -6.5186 -0.5380 1.8422 H 1 UNK 0.0230
55 H29 -6.1461 1.1551 2.0612 H 1 UNK 0.0230
56 H30 -5.4397 -0.0393 3.1230 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 8 1
2 2 10 2
3 3 15 1
4 4 25 ar
5 5 25 ar
6 6 7 1
7 6 8 1
8 6 12 1
9 7 10 1
10 7 11 1
11 8 9 1
12 9 10 1
13 11 14 1
14 12 13 2
15 13 15 1
16 14 18 2
17 15 16 1
18 16 17 1
19 17 19 1
20 18 20 1
21 19 21 1
22 20 22 1
23 21 24 1
24 22 23 1
25 23 25 1
26 1 26 1
27 3 27 1
28 6 28 1
29 7 29 1
30 8 30 1
31 9 31 1
32 9 32 1
33 11 33 1
34 11 34 1
35 12 35 1
36 13 36 1
37 14 37 1
38 15 38 1
39 16 39 1
40 16 40 1
41 17 41 1
42 17 42 1
43 18 43 1
44 19 44 1
45 19 45 1
46 20 46 1
47 20 47 1
48 21 48 1
49 21 49 1
50 22 50 1
51 22 51 1
52 23 52 1
53 23 53 1
54 24 54 1
55 24 55 1
56 24 56 1
@<TRIPOS>MOLECULE
FDBD00775
58 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.4729 0.1518 -0.9855 S.O2 1 UNK 0.0321
2 O 2.7432 -0.9587 -1.8793 O.2 1 UNK -0.1580
3 O1 1.5146 1.1823 -1.3389 O.2 1 UNK -0.1580
4 N 3.9401 0.8806 -0.5372 N.3 1 UNK -0.1811
5 N1 -3.0381 -2.9373 -0.0848 N.4 1 UNK 0.2296
6 N2 -4.2816 2.7863 -0.0568 N.4 1 UNK 0.2309
7 C 3.9070 1.9420 0.5114 C.3 1 UNK 0.0202
8 C1 5.1041 -0.0091 -0.2724 C.3 1 UNK 0.0202
9 C2 5.0185 1.5736 1.4849 C.3 1 UNK -0.0374
10 C3 6.0116 0.8282 0.6150 C.3 1 UNK -0.0374
11 C4 1.9849 -0.5242 0.5831 C.3 1 UNK 0.0848
12 C5 0.6763 -1.2264 0.3898 C.3 1 UNK -0.0195
13 C6 -1.7417 -1.1819 0.3795 C.3 1 UNK 0.0101
14 C7 -0.5140 -0.5151 0.5624 C.3 1 UNK -0.0403
15 C8 -3.1064 -0.7888 0.4686 C.3 1 UNK 0.0119
16 C9 -1.7268 -2.5342 0.0309 C.3 1 UNK -0.0193
17 C10 0.6649 -2.5734 0.0423 C.3 1 UNK -0.0436
18 C11 -3.6138 0.5555 0.8106 C.3 1 UNK -0.0044
19 C12 -0.5406 -3.2559 -0.1444 C.3 1 UNK -0.0091
20 C13 -3.8791 -1.8895 0.1780 C.3 1 UNK -0.0299
21 C14 -3.8079 1.4560 -0.4232 C.3 1 UNK -0.0320
22 C15 -4.4126 3.6311 -1.2449 C.3 1 UNK -0.0433
23 C16 -3.3756 3.4070 0.9107 C.3 1 UNK -0.0433
24 H -3.2193 -3.6897 0.5796 H 1 UNK 0.2016
25 H1 -3.2028 -3.2661 -1.0362 H 1 UNK 0.2016
26 H2 -5.2005 2.6901 0.3754 H 1 UNK 0.2028
27 H3 2.9595 1.9493 1.0085 H 1 UNK 0.0444
28 H4 4.0447 2.9189 0.0971 H 1 UNK 0.0444
29 H5 5.5990 -0.2698 -1.1845 H 1 UNK 0.0444
30 H6 4.8203 -0.9341 0.1844 H 1 UNK 0.0444
31 H7 4.6490 0.9460 2.2688 H 1 UNK 0.0278
32 H8 5.4459 2.4242 1.9736 H 1 UNK 0.0278
33 H9 6.6027 1.5055 0.0347 H 1 UNK 0.0278
34 H10 6.7176 0.2487 1.1724 H 1 UNK 0.0278
35 H11 1.8739 0.2623 1.3001 H 1 UNK 0.0518
36 H12 2.7262 -1.2063 0.9439 H 1 UNK 0.0518
37 H13 -0.1877 -1.8326 0.2140 H 1 UNK 0.0317
38 H14 -1.3966 -0.2020 0.6356 H 1 UNK 0.0360
39 H15 -0.4945 0.3010 -0.1293 H 1 UNK 0.0273
40 H16 -0.5125 -0.2615 1.6019 H 1 UNK 0.0273
41 H17 -3.4274 0.2004 0.7204 H 1 UNK 0.0359
42 H18 -1.1125 -3.3837 -0.1834 H 1 UNK 0.0853
43 H19 1.1922 -3.0921 0.8155 H 1 UNK 0.0270
44 H20 1.0883 -2.5678 -0.9404 H 1 UNK 0.0270
45 H21 -2.9150 1.0263 1.4701 H 1 UNK 0.0321
46 H22 -4.5723 0.4292 1.2692 H 1 UNK 0.0321
47 H23 -0.5418 -3.6361 -1.1446 H 1 UNK 0.0320
48 H24 -0.5562 -3.9967 0.6275 H 1 UNK 0.0320
49 H25 -4.5039 -2.1258 1.0138 H 1 UNK 0.0817
50 H26 -4.5045 -1.6928 -0.6676 H 1 UNK 0.0817
51 H27 -2.8720 1.5504 -0.9332 H 1 UNK 0.0814
52 H28 -4.5458 1.0028 -1.0517 H 1 UNK 0.0814
53 H29 -3.4558 3.7421 -1.7108 H 1 UNK 0.0777
54 H30 -4.7840 4.5931 -0.9593 H 1 UNK 0.0777
55 H31 -5.0937 3.1757 -1.9330 H 1 UNK 0.0777
56 H32 -2.4055 3.5153 0.4724 H 1 UNK 0.0777
57 H33 -3.3065 2.7894 1.7817 H 1 UNK 0.0777
58 H34 -3.7524 4.3701 1.1853 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 4 1
4 1 11 1
5 4 7 1
6 4 8 1
7 5 16 1
8 5 20 1
9 6 21 1
10 6 22 1
11 6 23 1
12 7 9 1
13 8 10 1
14 9 10 1
15 11 12 1
16 12 14 1
17 12 17 1
18 13 14 1
19 13 15 1
20 13 16 1
21 15 18 1
22 15 20 1
23 16 19 1
24 17 19 1
25 18 21 1
26 5 24 1
27 5 25 1
28 6 26 1
29 7 27 1
30 7 28 1
31 8 29 1
32 8 30 1
33 9 31 1
34 9 32 1
35 10 33 1
36 10 34 1
37 11 35 1
38 11 36 1
39 12 37 1
40 13 38 1
41 14 39 1
42 14 40 1
43 15 41 1
44 16 42 1
45 17 43 1
46 17 44 1
47 18 45 1
48 18 46 1
49 19 47 1
50 19 48 1
51 20 49 1
52 20 50 1
53 21 51 1
54 21 52 1
55 22 53 1
56 22 54 1
57 22 55 1
58 23 56 1
59 23 57 1
60 23 58 1
@<TRIPOS>MOLECULE
FDBD00776
49 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.8990 -1.0750 0.0951 O.3 1 UNK -0.3273
2 O1 -0.5814 1.4127 -1.1636 O.3 1 UNK -0.3374
3 O2 -2.3367 1.5502 0.4073 O.3 1 UNK -0.3429
4 O3 1.6897 2.9160 -0.3616 O.3 1 UNK -0.3834
5 O4 3.2008 -1.0676 -1.0704 O.3 1 UNK -0.3808
6 O5 -1.8385 -1.1393 -2.0761 O.3 1 UNK -0.3551
7 O6 -3.8315 -2.0518 -0.5908 O.2 1 UNK -0.2914
8 N 1.4745 -2.6573 0.5302 N.4 1 UNK 0.2309
9 N1 4.1811 1.4123 -0.0754 N.4 1 UNK 0.2309
10 C 0.3966 -0.6128 -0.3092 C.3 1 UNK 0.1361
11 C1 0.3976 0.9155 -0.2395 C.3 1 UNK 0.1245
12 C2 1.4735 -1.1943 0.6181 C.3 1 UNK 0.0385
13 C3 1.7681 1.5064 -0.5861 C.3 1 UNK 0.1289
14 C4 2.8631 0.9000 0.3123 C.3 1 UNK 0.0381
15 C5 2.8634 -0.6398 0.2528 C.3 1 UNK 0.1449
16 C6 -1.9225 -0.5798 -0.7714 C.3 1 UNK 0.2810
17 C7 -1.9041 0.9581 -0.8241 C.3 1 UNK 0.2221
18 C8 -3.2281 -1.0681 -0.1645 C.2 1 UNK 0.1995
19 C9 -3.6702 1.1719 0.7566 C.3 1 UNK 0.0659
20 C10 -3.7132 -0.3209 1.0541 C.3 1 UNK 0.0375
21 C11 2.4830 -3.2212 1.4112 C.3 1 UNK -0.0444
22 C12 5.2098 0.9026 0.8154 C.3 1 UNK -0.0444
23 C13 -4.0759 1.9821 1.9795 C.3 1 UNK -0.0382
24 H 0.9999 3.2957 -0.9280 H 1 UNK 0.2102
25 H1 3.2007 -2.0369 -1.1067 H 1 UNK 0.2103
26 H2 -1.0150 -0.8503 -2.4995 H 1 UNK 0.2133
27 H3 1.6751 -2.9354 -0.4304 H 1 UNK 0.2015
28 H4 0.5584 -3.0047 0.8138 H 1 UNK 0.2015
29 H5 4.1718 2.4312 -0.0286 H 1 UNK 0.2015
30 H6 4.3871 1.1048 -1.0259 H 1 UNK 0.2015
31 H7 0.6127 -0.9320 -1.3074 H 1 UNK 0.0682
32 H8 0.1658 1.2078 0.7634 H 1 UNK 0.0653
33 H9 1.2485 -0.9048 1.6233 H 1 UNK 0.0905
34 H10 2.0192 1.2887 -1.6032 H 1 UNK 0.0678
35 H11 2.6490 1.1913 1.3194 H 1 UNK 0.0905
36 H12 3.5835 -1.0074 0.9537 H 1 UNK 0.0710
37 H13 -2.5977 1.2679 -1.5777 H 1 UNK 0.0971
38 H14 -4.3495 1.3671 -0.0467 H 1 UNK 0.0598
39 H15 -3.0797 -0.5408 1.8879 H 1 UNK 0.0369
40 H16 -4.7133 -0.6180 1.2914 H 1 UNK 0.0369
41 H17 3.4491 -2.8632 1.1226 H 1 UNK 0.0777
42 H18 2.4623 -4.2886 1.3400 H 1 UNK 0.0777
43 H19 2.2803 -2.9271 2.4198 H 1 UNK 0.0777
44 H20 5.0037 1.2194 1.8164 H 1 UNK 0.0777
45 H21 6.1638 1.2796 0.5112 H 1 UNK 0.0777
46 H22 5.2193 -0.1666 0.7745 H 1 UNK 0.0777
47 H23 -3.3945 1.7844 2.7804 H 1 UNK 0.0255
48 H24 -5.0660 1.7067 2.2774 H 1 UNK 0.0255
49 H25 -4.0524 3.0248 1.7404 H 1 UNK 0.0255
@<TRIPOS>BOND
1 1 10 1
2 1 16 1
3 2 11 1
4 2 17 1
5 3 17 1
6 3 19 1
7 4 13 1
8 5 15 1
9 6 16 1
10 7 18 2
11 8 12 1
12 8 21 1
13 9 14 1
14 9 22 1
15 10 11 1
16 10 12 1
17 11 13 1
18 12 15 1
19 13 14 1
20 14 15 1
21 16 17 1
22 16 18 1
23 18 20 1
24 19 20 1
25 19 23 1
26 4 24 1
27 5 25 1
28 6 26 1
29 8 27 1
30 8 28 1
31 9 29 1
32 9 30 1
33 10 31 1
34 11 32 1
35 12 33 1
36 13 34 1
37 14 35 1
38 15 36 1
39 17 37 1
40 19 38 1
41 20 39 1
42 20 40 1
43 21 41 1
44 21 42 1
45 21 43 1
46 22 44 1
47 22 45 1
48 22 46 1
49 23 47 1
50 23 48 1
51 23 49 1
@<TRIPOS>MOLECULE
FDBD00777
42 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.3054 -3.2801 -0.1027 S.2 1 UNK -0.0931
2 O 3.5671 -1.1778 1.6277 O.2 1 UNK -0.2911
3 N -4.1344 0.0568 0.4175 N.4 1 UNK 0.2335
4 C -1.4209 -0.0426 -0.5625 C.2 1 UNK -0.0512
5 C1 -2.3139 -1.2498 -0.6532 C.3 1 UNK 0.0097
6 C2 -2.1617 1.2645 -0.4868 C.3 1 UNK 0.0097
7 C3 -3.3824 -1.2093 0.4453 C.3 1 UNK -0.0284
8 C4 -3.2362 1.2088 0.6050 C.3 1 UNK -0.0284
9 C5 -0.0842 -0.1266 -0.5200 C.2 1 UNK -0.0097
10 C6 0.6527 1.1643 -0.4306 C.ar 1 UNK -0.0137
11 C7 0.5948 -1.4052 -0.5300 C.ar 1 UNK 0.0002
12 C8 1.5559 1.3988 0.6250 C.ar 1 UNK -0.0322
13 C9 -5.1803 0.0527 1.4401 C.3 1 UNK -0.0431
14 C10 1.7294 -1.6921 0.2154 C.ar 1 UNK 0.0626
15 C11 1.7701 0.3701 1.7042 C.3 1 UNK 0.0367
16 C12 2.4544 -0.8809 1.1881 C.2 1 UNK 0.1745
17 C13 0.4905 2.1436 -1.4262 C.ar 1 UNK -0.0537
18 C14 0.1990 -2.5209 -1.3394 C.ar 1 UNK -0.0463
19 C15 2.2662 2.6086 0.6687 C.ar 1 UNK -0.0576
20 C16 1.0396 -3.5999 -1.1978 C.ar 1 UNK -0.0231
21 C17 1.2013 3.3423 -1.3673 C.ar 1 UNK -0.0612
22 C18 2.0874 3.5749 -0.3204 C.ar 1 UNK -0.0615
23 H -4.5739 0.1438 -0.4988 H 1 UNK 0.2031
24 H1 -1.7232 -2.1345 -0.5378 H 1 UNK 0.0362
25 H2 -2.7978 -1.2521 -1.6075 H 1 UNK 0.0362
26 H3 -2.6275 1.4606 -1.4299 H 1 UNK 0.0362
27 H4 -1.4672 2.0433 -0.2501 H 1 UNK 0.0362
28 H5 -4.0631 -2.0217 0.2989 H 1 UNK 0.0817
29 H6 -2.8934 -1.2897 1.3936 H 1 UNK 0.0817
30 H7 -2.7589 1.1263 1.5591 H 1 UNK 0.0817
31 H8 -3.8202 2.1036 0.5483 H 1 UNK 0.0817
32 H9 -4.7327 -0.0381 2.4077 H 1 UNK 0.0777
33 H10 -5.8393 -0.7736 1.2730 H 1 UNK 0.0777
34 H11 -5.7340 0.9668 1.3876 H 1 UNK 0.0777
35 H12 0.8190 0.0974 2.1117 H 1 UNK 0.0394
36 H13 2.4064 0.8056 2.4461 H 1 UNK 0.0394
37 H14 -0.1610 1.9739 -2.2084 H 1 UNK 0.0624
38 H15 -0.6257 -2.5147 -1.9597 H 1 UNK 0.0629
39 H16 2.9277 2.7847 1.4410 H 1 UNK 0.0621
40 H17 0.9184 -4.4960 -1.6952 H 1 UNK 0.0694
41 H18 1.0698 4.0567 -2.1004 H 1 UNK 0.0618
42 H19 2.6122 4.4624 -0.2759 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 14 ar
2 1 20 ar
3 2 16 2
4 3 7 1
5 3 8 1
6 3 13 1
7 4 5 1
8 4 6 1
9 4 9 2
10 5 7 1
11 6 8 1
12 9 10 1
13 9 11 1
14 10 12 ar
15 10 17 ar
16 11 14 ar
17 11 18 ar
18 12 15 1
19 12 19 ar
20 14 16 1
21 15 16 1
22 17 21 ar
23 18 20 ar
24 19 22 ar
25 21 22 ar
26 3 23 1
27 5 24 1
28 5 25 1
29 6 26 1
30 6 27 1
31 7 28 1
32 7 29 1
33 8 30 1
34 8 31 1
35 13 32 1
36 13 33 1
37 13 34 1
38 15 35 1
39 15 36 1
40 17 37 1
41 18 38 1
42 19 39 1
43 20 40 1
44 21 41 1
45 22 42 1
@<TRIPOS>MOLECULE
FDBD00778
76 82 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.2206 2.8253 1.0947 O.3 1 UNK -0.4811
2 O1 -2.6302 2.2556 0.6636 O.3 1 UNK -0.3725
3 O2 -4.3841 0.6756 0.1098 O.3 1 UNK -0.3880
4 O3 2.0647 5.0125 0.5868 O.3 1 UNK -0.5033
5 N 1.7418 -2.1213 -0.1002 N.4 1 UNK 0.2383
6 C 0.2081 -0.2829 -0.7128 C.3 1 UNK 0.0278
7 C1 0.6791 0.4885 0.5431 C.3 1 UNK 0.0547
8 C2 -1.6335 1.3692 0.1764 C.3 1 UNK 0.1120
9 C3 -0.3656 1.4844 1.0682 C.3 1 UNK 0.1400
10 C4 -2.1341 -0.1118 0.2615 C.3 1 UNK 0.0214
11 C5 -1.0668 -1.0832 -0.3256 C.3 1 UNK -0.0331
12 C6 1.4475 -1.1310 -1.1621 C.3 1 UNK -0.0101
13 C7 -0.2871 0.6873 -1.8425 C.3 1 UNK -0.0385
14 C8 -1.2944 1.7038 -1.2853 C.3 1 UNK -0.0191
15 C9 1.1928 -0.4487 1.6571 C.3 1 UNK 0.0015
16 C10 1.7352 1.4232 0.1007 C.ar 1 UNK 0.0120
17 C11 2.6940 -0.2153 -1.5163 C.3 1 UNK 0.0165
18 C12 -3.4990 -0.3418 -0.3939 C.3 1 UNK 0.0737
19 C13 2.1841 -1.5072 1.1547 C.3 1 UNK -0.0306
20 C14 2.7432 1.1183 -0.7987 C.ar 1 UNK -0.0345
21 C15 1.4553 2.7072 0.5064 C.ar 1 UNK 0.1663
22 C16 2.6518 -3.1778 -0.5301 C.3 1 UNK -0.0287
23 C17 -4.1379 -1.7467 -0.0503 C.3 1 UNK -0.0088
24 C18 2.7703 -4.2636 0.5258 C.3 1 UNK -0.0007
25 C19 -3.3644 -0.0933 -1.9084 C.3 1 UNK -0.0352
26 C20 3.6299 2.1443 -1.1231 C.ar 1 UNK -0.0544
27 C21 2.3101 3.7398 0.1885 C.ar 1 UNK 0.1588
28 C22 3.6786 -5.4044 0.2539 C.3 1 UNK -0.0450
29 C23 4.0452 -4.3696 1.2770 C.3 1 UNK -0.0450
30 C24 -2.9665 1.9718 2.0153 C.3 1 UNK 0.0373
31 C25 3.4264 3.4415 -0.6075 C.ar 1 UNK -0.0162
32 C26 -3.7109 -2.2569 1.3413 C.3 1 UNK -0.0574
33 C27 -3.7205 -2.8119 -1.0925 C.3 1 UNK -0.0574
34 C28 -5.6837 -1.6808 -0.0754 C.3 1 UNK -0.0574
35 H -4.4999 0.5591 1.0658 H 1 UNK 0.2102
36 H1 1.3164 5.2010 1.1183 H 1 UNK 0.2923
37 H2 0.8457 -2.5694 0.0910 H 1 UNK 0.2036
38 H3 -0.6623 1.2676 2.0731 H 1 UNK 0.0771
39 H4 -2.2716 -0.3204 1.3019 H 1 UNK 0.0358
40 H5 -0.8153 -1.8212 0.4072 H 1 UNK 0.0277
41 H6 -1.4632 -1.5636 -1.1956 H 1 UNK 0.0277
42 H7 1.2226 -1.6534 -2.0684 H 1 UNK 0.0860
43 H8 -0.7569 0.1153 -2.6152 H 1 UNK 0.0274
44 H9 0.5560 1.2183 -2.2325 H 1 UNK 0.0274
45 H10 -0.8700 2.6848 -1.3339 H 1 UNK 0.0294
46 H11 -2.1901 1.6636 -1.8693 H 1 UNK 0.0294
47 H12 0.3536 -0.9497 2.0926 H 1 UNK 0.0327
48 H13 1.7135 0.1600 2.3665 H 1 UNK 0.0327
49 H14 2.6748 -0.0237 -2.5688 H 1 UNK 0.0368
50 H15 3.5592 -0.7563 -1.1944 H 1 UNK 0.0368
51 H16 3.1347 -1.0425 0.9957 H 1 UNK 0.0815
52 H17 2.2489 -2.2772 1.8948 H 1 UNK 0.0815
53 H18 3.6189 -2.7552 -0.7063 H 1 UNK 0.0817
54 H19 2.2631 -3.6165 -1.4253 H 1 UNK 0.0817
55 H20 1.7404 -4.1706 0.8007 H 1 UNK 0.0352
56 H21 -2.9277 0.8693 -2.0745 H 1 UNK 0.0257
57 H22 -4.3323 -0.1291 -2.3631 H 1 UNK 0.0257
58 H23 -2.7397 -0.8475 -2.3395 H 1 UNK 0.0257
59 H24 4.4350 1.9547 -1.7403 H 1 UNK 0.0622
60 H25 4.2126 -5.4555 -0.6719 H 1 UNK 0.0270
61 H26 3.5797 -6.4698 0.2540 H 1 UNK 0.0270
62 H27 4.0351 -4.6177 2.3178 H 1 UNK 0.0270
63 H28 4.8857 -3.7278 1.4397 H 1 UNK 0.0270
64 H29 -3.7179 2.6574 2.3474 H 1 UNK 0.0524
65 H30 -2.0954 2.0730 2.6284 H 1 UNK 0.0524
66 H31 -3.3393 0.9715 2.0876 H 1 UNK 0.0524
67 H32 4.1107 4.1843 -0.8195 H 1 UNK 0.0655
68 H33 -2.6434 -2.3130 1.3885 H 1 UNK 0.0236
69 H34 -4.1269 -3.2285 1.5080 H 1 UNK 0.0236
70 H35 -4.0662 -1.5831 2.0927 H 1 UNK 0.0236
71 H36 -2.6538 -2.8936 -1.1114 H 1 UNK 0.0236
72 H37 -4.0732 -2.5216 -2.0601 H 1 UNK 0.0236
73 H38 -4.1459 -3.7570 -0.8266 H 1 UNK 0.0236
74 H39 -6.0212 -0.9535 0.6331 H 1 UNK 0.0236
75 H40 -6.0857 -2.6394 0.1784 H 1 UNK 0.0236
76 H41 -6.0130 -1.4040 -1.0551 H 1 UNK 0.0236
@<TRIPOS>BOND
1 1 9 1
2 1 21 1
3 2 8 1
4 2 30 1
5 3 18 1
6 4 27 1
7 5 12 1
8 5 19 1
9 5 22 1
10 6 7 1
11 6 11 1
12 6 12 1
13 6 13 1
14 7 9 1
15 7 15 1
16 7 16 1
17 8 9 1
18 8 10 1
19 8 14 1
20 10 11 1
21 10 18 1
22 12 17 1
23 13 14 1
24 15 19 1
25 16 20 ar
26 16 21 ar
27 17 20 1
28 18 23 1
29 18 25 1
30 20 26 ar
31 21 27 ar
32 22 24 1
33 23 32 1
34 23 33 1
35 23 34 1
36 24 28 1
37 24 29 1
38 26 31 ar
39 27 31 ar
40 28 29 1
41 3 35 1
42 4 36 1
43 5 37 1
44 9 38 1
45 10 39 1
46 11 40 1
47 11 41 1
48 12 42 1
49 13 43 1
50 13 44 1
51 14 45 1
52 14 46 1
53 15 47 1
54 15 48 1
55 17 49 1
56 17 50 1
57 19 51 1
58 19 52 1
59 22 53 1
60 22 54 1
61 24 55 1
62 25 56 1
63 25 57 1
64 25 58 1
65 26 59 1
66 28 60 1
67 28 61 1
68 29 62 1
69 29 63 1
70 30 64 1
71 30 65 1
72 30 66 1
73 31 67 1
74 32 68 1
75 32 69 1
76 32 70 1
77 33 71 1
78 33 72 1
79 33 73 1
80 34 74 1
81 34 75 1
82 34 76 1
@<TRIPOS>MOLECULE
FDBD00779
33 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -6.7572 -0.6192 -0.4008 O.2 1 UNK -0.2741
2 N -3.2701 -1.2589 -0.3814 N.2 1 UNK -0.1840
3 N1 -4.6122 -1.4283 -0.4013 N.am 1 UNK -0.2067
4 N2 2.8605 0.6216 -0.1324 N.pl3 1 UNK -0.2359
5 N3 3.6841 -0.4284 0.0416 N.2 1 UNK -0.1603
6 N4 6.3458 -2.3850 0.3716 N.1 1 UNK -0.1885
7 N5 5.9837 2.1273 -0.3772 N.1 1 UNK -0.1885
8 C -3.6814 1.0234 0.4622 C.3 1 UNK 0.0089
9 C1 -4.9796 0.9754 -0.3279 C.3 1 UNK 0.0336
10 C2 -2.7851 -0.1091 -0.0195 C.2 1 UNK 0.0697
11 C3 -3.9313 0.8951 1.9661 C.3 1 UNK -0.0565
12 C4 -1.2980 0.0835 -0.0487 C.ar 1 UNK -0.0019
13 C5 -5.5441 -0.4183 -0.3564 C.2 1 UNK 0.2328
14 C6 -0.7694 1.3539 -0.2580 C.ar 1 UNK -0.0510
15 C7 -0.4556 -1.0096 0.1330 C.ar 1 UNK -0.0510
16 C8 0.6137 1.5328 -0.2860 C.ar 1 UNK -0.0385
17 C9 0.9275 -0.8307 0.1051 C.ar 1 UNK -0.0385
18 C10 1.4622 0.4406 -0.1043 C.ar 1 UNK 0.0484
19 C11 4.9591 -0.2241 0.0094 C.2 1 UNK 0.2336
20 C12 5.7242 -1.4187 0.2088 C.1 1 UNK 0.1320
21 C13 5.5232 1.0764 -0.2039 C.1 1 UNK 0.1320
22 H -4.9497 -2.3517 -0.4522 H 1 UNK 0.1772
23 H1 3.2357 1.5198 -0.2799 H 1 UNK 0.1744
24 H2 -3.2095 1.9699 0.3003 H 1 UNK 0.0366
25 H3 -4.7905 1.2965 -1.3309 H 1 UNK 0.0365
26 H4 -5.6900 1.6205 0.1456 H 1 UNK 0.0365
27 H5 -4.4044 -0.0427 2.1703 H 1 UNK 0.0236
28 H6 -4.5656 1.6929 2.2916 H 1 UNK 0.0236
29 H7 -2.9987 0.9453 2.4882 H 1 UNK 0.0236
30 H8 -1.3986 2.1608 -0.3920 H 1 UNK 0.0625
31 H9 -0.8530 -1.9493 0.2879 H 1 UNK 0.0625
32 H10 1.0093 2.4733 -0.4412 H 1 UNK 0.0637
33 H11 1.5552 -1.6388 0.2394 H 1 UNK 0.0637
@<TRIPOS>BOND
1 1 13 2
2 2 3 1
3 2 10 2
4 3 13 am
5 4 5 1
6 4 18 1
7 5 19 2
8 6 20 3
9 7 21 3
10 8 9 1
11 8 10 1
12 8 11 1
13 9 13 1
14 10 12 1
15 12 14 ar
16 12 15 ar
17 14 16 ar
18 15 17 ar
19 16 18 ar
20 17 18 ar
21 19 20 1
22 19 21 1
23 3 22 1
24 4 23 1
25 8 24 1
26 9 25 1
27 9 26 1
28 11 27 1
29 11 28 1
30 11 29 1
31 14 30 1
32 15 31 1
33 16 32 1
34 17 33 1
@<TRIPOS>MOLECULE
FDBD00780
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.3578 2.1374 -2.3202 S.3 1 UNK -0.1311
2 S1 -3.5973 -0.0319 -0.6670 S.3 1 UNK -0.0287
3 O 1.8392 1.8040 2.0738 O.2 1 UNK -0.2731
4 O1 -1.8194 2.5622 2.5458 O.co2 1 UNK -0.5433
5 O2 4.6591 1.4712 0.7259 O.2 1 UNK -0.2754
6 O3 -1.2903 0.3648 2.1972 O.co2 1 UNK -0.5433
7 O4 -4.8871 -4.5983 0.1236 O.co2 1 UNK -0.5436
8 O5 -5.3603 -2.8999 1.5619 O.co2 1 UNK -0.5436
9 N 0.3440 2.3298 0.3278 N.am 1 UNK -0.2533
10 N1 3.0656 1.7030 -0.9450 N.am 1 UNK -0.3015
11 N2 -6.0371 -1.2352 -0.5839 N.ar 1 UNK -0.0320
12 N3 -6.1229 0.9048 -0.2437 N.ar 1 UNK -0.1918
13 N4 3.3391 -3.0469 -1.6278 N.4 1 UNK 0.2219
14 N5 -7.3354 -0.9598 -0.3972 N.ar 1 UNK 0.1379
15 N6 -7.3818 0.3504 -0.1891 N.ar 1 UNK -0.0027
16 C 0.8528 3.0373 -0.8331 C.3 1 UNK 0.1041
17 C1 2.2627 2.7303 -0.2825 C.3 1 UNK 0.1283
18 C2 1.5193 2.2176 0.9839 C.2 1 UNK 0.2438
19 C3 -0.9596 1.9865 0.4910 C.2 1 UNK 0.0607
20 C4 -1.8336 2.0166 -0.5431 C.2 1 UNK -0.0262
21 C5 -1.4245 2.3328 -1.9800 C.3 1 UNK 0.0195
22 C6 -3.3112 1.7290 -0.4251 C.3 1 UNK 0.0293
23 C7 4.2139 1.1530 -0.3738 C.2 1 UNK 0.2180
24 C8 -1.3641 1.5186 1.8251 C.2 1 UNK 0.0860
25 C9 4.8552 0.1130 -1.2717 C.3 1 UNK 0.0495
26 C10 5.6252 -0.9358 -0.5137 C.ar 1 UNK -0.0304
27 C11 4.9989 -2.0989 -0.0860 C.ar 1 UNK 0.0006
28 C12 6.9713 -0.7140 -0.2537 C.ar 1 UNK -0.0577
29 C13 -5.3556 -0.0958 -0.4834 C.ar 1 UNK 0.3643
30 C14 3.5522 -2.3495 -0.3594 C.3 1 UNK -0.0092
31 C15 5.7314 -3.0573 0.6144 C.ar 1 UNK -0.0533
32 C16 7.7039 -1.6724 0.4468 C.ar 1 UNK -0.0615
33 C17 7.0839 -2.8441 0.8809 C.ar 1 UNK -0.0613
34 C18 -5.6090 -2.5870 -0.8414 C.3 1 UNK 0.2198
35 C19 -5.2864 -3.3355 0.4227 C.2 1 UNK 0.1096
36 H 2.7835 1.3855 -1.8332 H 1 UNK 0.1495
37 H1 -5.8700 1.8490 -0.1262 H 1 UNK 0.1972
38 H2 2.3401 -3.1952 -1.7706 H 1 UNK 0.1997
39 H3 3.8167 -3.9479 -1.6049 H 1 UNK 0.1997
40 H4 3.7119 -2.4838 -2.3922 H 1 UNK 0.1997
41 H5 0.6085 4.0400 -1.1155 H 1 UNK 0.0644
42 H6 3.0232 3.4830 -0.2867 H 1 UNK 0.0622
43 H7 -1.9630 1.6778 -2.6326 H 1 UNK 0.0423
44 H8 -1.6535 3.3655 -2.1412 H 1 UNK 0.0423
45 H9 -3.6546 2.0165 0.5467 H 1 UNK 0.0428
46 H10 -3.8443 2.2837 -1.1687 H 1 UNK 0.0428
47 H11 5.5264 0.6096 -1.9409 H 1 UNK 0.0407
48 H12 4.0649 -0.3878 -1.7909 H 1 UNK 0.0407
49 H13 7.4266 0.1541 -0.5766 H 1 UNK 0.0621
50 H14 3.1507 -2.9461 0.4329 H 1 UNK 0.0866
51 H15 3.0618 -1.4005 -0.4214 H 1 UNK 0.0866
52 H16 5.2727 -3.9242 0.9355 H 1 UNK 0.0622
53 H17 8.7045 -1.5146 0.6439 H 1 UNK 0.0618
54 H18 7.6258 -3.5532 1.3992 H 1 UNK 0.0618
55 H19 -4.7345 -2.5593 -1.4573 H 1 UNK 0.1123
56 H20 -6.4139 -3.0978 -1.3273 H 1 UNK 0.1123
@<TRIPOS>BOND
1 1 16 1
2 1 21 1
3 2 22 1
4 2 29 1
5 3 18 2
6 4 24 ar
7 5 23 2
8 6 24 ar
9 7 35 ar
10 8 35 ar
11 9 16 1
12 9 18 am
13 9 19 1
14 10 17 1
15 10 23 am
16 11 14 ar
17 11 29 ar
18 11 34 1
19 12 15 ar
20 12 29 ar
21 13 30 1
22 14 15 ar
23 16 17 1
24 17 18 1
25 19 20 2
26 19 24 1
27 20 21 1
28 20 22 1
29 23 25 1
30 25 26 1
31 26 27 ar
32 26 28 ar
33 27 30 1
34 27 31 ar
35 28 32 ar
36 31 33 ar
37 32 33 ar
38 34 35 1
39 10 36 1
40 12 37 1
41 13 38 1
42 13 39 1
43 13 40 1
44 16 41 1
45 17 42 1
46 21 43 1
47 21 44 1
48 22 45 1
49 22 46 1
50 25 47 1
51 25 48 1
52 28 49 1
53 30 50 1
54 30 51 1
55 31 52 1
56 32 53 1
57 33 54 1
58 34 55 1
59 34 56 1
@<TRIPOS>MOLECULE
FDBD00781
43 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -2.9706 -2.1775 0.5901 N.4 1 UNK 0.2311
2 C 0.1776 -0.1813 -0.6414 C.2 1 UNK -0.0133
3 C1 1.5583 -0.6630 -0.4118 C.ar 1 UNK -0.0105
4 C2 -0.2189 1.2320 -0.4487 C.ar 1 UNK -0.0105
5 C3 -2.2013 -0.7192 -1.2235 C.3 1 UNK 0.0065
6 C4 -0.7721 -1.0785 -0.9669 C.2 1 UNK -0.0707
7 C5 -3.1334 -1.8627 -0.8248 C.3 1 UNK -0.0289
8 C6 2.2286 -0.4014 0.7986 C.ar 1 UNK -0.0173
9 C7 0.0618 1.9091 0.7536 C.ar 1 UNK -0.0173
10 C8 1.6150 0.2973 1.9413 C.2 1 UNK -0.0534
11 C9 0.6971 1.2760 1.9223 C.2 1 UNK -0.0534
12 C10 2.2251 -1.3659 -1.4329 C.ar 1 UNK -0.0535
13 C11 -0.8575 1.9209 -1.4971 C.ar 1 UNK -0.0535
14 C12 3.5374 -0.8873 0.9695 C.ar 1 UNK -0.0540
15 C13 -0.3417 3.2496 0.8885 C.ar 1 UNK -0.0540
16 C14 3.5281 -1.8266 -1.2504 C.ar 1 UNK -0.0611
17 C15 -1.2361 3.2543 -1.3498 C.ar 1 UNK -0.0611
18 C16 4.1829 -1.5905 -0.0480 C.ar 1 UNK -0.0612
19 C17 -0.9816 3.9177 -0.1557 C.ar 1 UNK -0.0612
20 C18 -3.8326 -3.2976 0.9709 C.3 1 UNK -0.0433
21 C19 -3.2660 -1.0055 1.4159 C.3 1 UNK -0.0433
22 H -1.9997 -2.4479 0.7469 H 1 UNK 0.2028
23 H1 -2.3282 -0.5114 -2.2654 H 1 UNK 0.0359
24 H2 -2.4471 0.1413 -0.6370 H 1 UNK 0.0359
25 H3 -0.4984 -2.0706 -1.0437 H 1 UNK 0.0580
26 H4 -4.1469 -1.5723 -1.0076 H 1 UNK 0.0817
27 H5 -2.8904 -2.7286 -1.4046 H 1 UNK 0.0817
28 H6 1.9316 -0.0046 2.8760 H 1 UNK 0.0624
29 H7 0.3980 1.6305 2.8442 H 1 UNK 0.0624
30 H8 1.7431 -1.5425 -2.3282 H 1 UNK 0.0624
31 H9 -1.0478 1.4325 -2.3861 H 1 UNK 0.0624
32 H10 4.0282 -0.7210 1.8620 H 1 UNK 0.0624
33 H11 -0.1615 3.7472 1.7745 H 1 UNK 0.0624
34 H12 4.0052 -2.3418 -2.0067 H 1 UNK 0.0618
35 H13 -1.7044 3.7477 -2.1259 H 1 UNK 0.0618
36 H14 5.1456 -1.9349 0.0923 H 1 UNK 0.0618
37 H15 -1.2656 4.9033 -0.0414 H 1 UNK 0.0618
38 H16 -4.8563 -3.0298 0.8122 H 1 UNK 0.0777
39 H17 -3.6807 -3.5293 2.0044 H 1 UNK 0.0777
40 H18 -3.5909 -4.1525 0.3745 H 1 UNK 0.0777
41 H19 -4.2825 -0.7084 1.2629 H 1 UNK 0.0777
42 H20 -2.6145 -0.2023 1.1413 H 1 UNK 0.0777
43 H21 -3.1169 -1.2490 2.4471 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 7 1
2 1 20 1
3 1 21 1
4 2 3 1
5 2 4 1
6 2 6 2
7 3 8 ar
8 3 12 ar
9 4 9 ar
10 4 13 ar
11 5 6 1
12 5 7 1
13 8 10 1
14 8 14 ar
15 9 11 1
16 9 15 ar
17 10 11 2
18 12 16 ar
19 13 17 ar
20 14 18 ar
21 15 19 ar
22 16 18 ar
23 17 19 ar
24 1 22 1
25 5 23 1
26 5 24 1
27 6 25 1
28 7 26 1
29 7 27 1
30 10 28 1
31 11 29 1
32 12 30 1
33 13 31 1
34 14 32 1
35 15 33 1
36 16 34 1
37 17 35 1
38 18 36 1
39 19 37 1
40 20 38 1
41 20 39 1
42 20 40 1
43 21 41 1
44 21 42 1
45 21 43 1
@<TRIPOS>MOLECULE
FDBD00782
44 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -4.0444 3.0106 1.7476 Cl 1 UNK -0.1199
2 O 1.7560 1.3842 0.4851 O.3 1 UNK -0.4864
3 N -0.9943 1.1018 -0.0630 N.4 1 UNK 0.2437
4 C -0.2503 2.2746 -0.5194 C.3 1 UNK 0.0115
5 C1 -0.9794 0.0566 -1.0859 C.3 1 UNK -0.0055
6 C2 -2.3699 1.4675 0.2736 C.3 1 UNK -0.0175
7 C3 1.2152 1.8917 -0.7286 C.3 1 UNK 0.1317
8 C4 -0.8800 2.8313 -1.7967 C.3 1 UNK -0.0184
9 C5 -1.6857 -1.1904 -0.6242 C.ar 1 UNK -0.0029
10 C6 -2.3736 2.5730 1.3180 C.3 1 UNK 0.0626
11 C7 -0.9669 -2.1796 0.0324 C.ar 1 UNK -0.0535
12 C8 -3.0455 -1.3332 -0.8619 C.ar 1 UNK -0.0535
13 C9 2.7824 0.4835 0.3744 C.ar 1 UNK 0.1208
14 C10 -1.6211 -3.3351 0.4598 C.ar 1 UNK -0.0613
15 C11 -3.6999 -2.4886 -0.4344 C.ar 1 UNK -0.0613
16 C12 -2.9875 -3.4894 0.2265 C.ar 1 UNK -0.0617
17 C13 3.6471 0.5552 -0.7120 C.ar 1 UNK -0.0199
18 C14 2.9486 -0.4939 1.3490 C.ar 1 UNK -0.0199
19 C15 4.6916 -0.3625 -0.8252 C.ar 1 UNK -0.0583
20 C16 3.9931 -1.4115 1.2360 C.ar 1 UNK -0.0583
21 C17 4.8645 -1.3458 0.1488 C.ar 1 UNK -0.0615
22 H -0.5418 0.7393 0.7762 H 1 UNK 0.2041
23 H1 -0.2925 3.0464 0.2204 H 1 UNK 0.0882
24 H2 0.0366 -0.1867 -1.3172 H 1 UNK 0.0867
25 H3 -1.4926 0.4287 -1.9479 H 1 UNK 0.0867
26 H4 -2.8792 0.6107 0.6628 H 1 UNK 0.0826
27 H5 -2.8665 1.8155 -0.6080 H 1 UNK 0.0826
28 H6 1.2818 1.1416 -1.4888 H 1 UNK 0.0754
29 H7 1.7683 2.7572 -1.0284 H 1 UNK 0.0754
30 H8 -0.8551 2.0837 -2.5618 H 1 UNK 0.0285
31 H9 -0.3307 3.6908 -2.1199 H 1 UNK 0.0285
32 H10 -1.8949 3.1090 -1.6023 H 1 UNK 0.0285
33 H11 -1.8614 2.2330 2.1938 H 1 UNK 0.0482
34 H12 -1.8806 3.4334 0.9161 H 1 UNK 0.0482
35 H13 0.0440 -2.0612 0.2031 H 1 UNK 0.0622
36 H14 -3.5686 -0.5903 -1.3512 H 1 UNK 0.0622
37 H15 -1.0941 -4.0757 0.9485 H 1 UNK 0.0618
38 H16 -4.7109 -2.6029 -0.6070 H 1 UNK 0.0618
39 H17 -3.4716 -4.3441 0.5429 H 1 UNK 0.0618
40 H18 3.5168 1.2838 -1.4312 H 1 UNK 0.0654
41 H19 2.3023 -0.5403 2.1522 H 1 UNK 0.0654
42 H20 5.3363 -0.3139 -1.6295 H 1 UNK 0.0619
43 H21 4.1211 -2.1389 1.9567 H 1 UNK 0.0619
44 H22 5.6372 -2.0248 0.0651 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 10 1
2 2 7 1
3 2 13 1
4 3 4 1
5 3 5 1
6 3 6 1
7 4 7 1
8 4 8 1
9 5 9 1
10 6 10 1
11 9 11 ar
12 9 12 ar
13 11 14 ar
14 12 15 ar
15 13 17 ar
16 13 18 ar
17 14 16 ar
18 15 16 ar
19 17 19 ar
20 18 20 ar
21 19 21 ar
22 20 21 ar
23 3 22 1
24 4 23 1
25 5 24 1
26 5 25 1
27 6 26 1
28 6 27 1
29 7 28 1
30 7 29 1
31 8 30 1
32 8 31 1
33 8 32 1
34 10 33 1
35 10 34 1
36 11 35 1
37 12 36 1
38 14 37 1
39 15 38 1
40 16 39 1
41 17 40 1
42 18 41 1
43 19 42 1
44 20 43 1
45 21 44 1
@<TRIPOS>MOLECULE
FDBD00783
35 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.9743 -2.0460 1.1294 S.3 1 UNK -0.1539
2 S1 2.4949 2.0420 -0.1266 S.O2 1 UNK 0.2163
3 S2 -3.8046 -1.7708 -0.0591 S.2 1 UNK -0.0380
4 O 3.5842 2.6357 -0.8849 O.2 1 UNK -0.1133
5 O1 2.4554 2.2199 1.3161 O.2 1 UNK -0.1133
6 N 2.4327 0.4437 -0.4610 N.2 1 UNK 0.1007
7 N1 -1.6062 -0.5556 -0.6697 N.ar 1 UNK -0.2105
8 N2 4.5649 -0.0455 0.5428 N.pl3 1 UNK -0.2487
9 N3 -3.5831 0.7639 -0.7522 N.pl3 1 UNK -0.0449
10 N4 1.0427 2.7352 -0.7407 N.3 1 UNK -0.1684
11 N5 -4.3883 2.7925 0.2889 N.pl3 1 UNK -0.2889
12 N6 -3.2268 1.2489 1.5015 N.pl3 1 UNK -0.2889
13 C 3.2190 -1.8230 -0.4981 C.3 1 UNK 0.0616
14 C1 2.6166 -2.6490 0.6343 C.3 1 UNK 0.0050
15 C2 0.1248 -2.2817 -0.4480 C.3 1 UNK 0.0366
16 C3 3.3984 -0.3562 -0.1167 C.2 1 UNK 0.3130
17 C4 -1.3063 -1.8612 -0.3678 C.ar 1 UNK 0.0619
18 C5 -2.3486 -2.6761 -0.0157 C.ar 1 UNK 0.0027
19 C6 -2.9040 -0.3916 -0.5400 C.ar 1 UNK 0.2715
20 C7 -3.7398 1.5750 0.2675 C.cat 1 UNK 0.3841
21 H 4.7429 0.8831 0.8173 H 1 UNK 0.2881
22 H1 5.2218 -0.7517 0.7403 H 1 UNK 0.2881
23 H2 1.0387 3.7378 -0.5530 H 1 UNK 0.1477
24 H3 0.2397 2.3009 -0.2857 H 1 UNK 0.1477
25 H4 -4.8021 3.1443 -0.5322 H 1 UNK 0.2547
26 H5 -4.4373 3.3095 1.1253 H 1 UNK 0.2547
27 H6 -2.7386 0.4028 1.6237 H 1 UNK 0.2547
28 H7 -3.3479 1.8617 2.2625 H 1 UNK 0.2547
29 H8 2.5709 -1.8804 -1.3476 H 1 UNK 0.0395
30 H9 4.1868 -2.2243 -0.7154 H 1 UNK 0.0395
31 H10 2.5268 -3.6645 0.3095 H 1 UNK 0.0382
32 H11 3.2651 -2.5657 1.4813 H 1 UNK 0.0382
33 H12 0.1685 -3.3169 -0.7150 H 1 UNK 0.0440
34 H13 0.6113 -1.6772 -1.1847 H 1 UNK 0.0440
35 H14 -2.2707 -3.6741 0.2353 H 1 UNK 0.0713
@<TRIPOS>BOND
1 1 14 1
2 1 15 1
3 2 4 2
4 2 5 2
5 2 6 1
6 2 10 1
7 3 18 ar
8 3 19 ar
9 6 16 2
10 7 17 ar
11 7 19 ar
12 8 16 1
13 9 19 1
14 9 20 2
15 11 20 1
16 12 20 1
17 13 14 1
18 13 16 1
19 15 17 1
20 17 18 ar
21 8 21 1
22 8 22 1
23 10 23 1
24 10 24 1
25 11 25 1
26 11 26 1
27 12 27 1
28 12 28 1
29 13 29 1
30 13 30 1
31 14 31 1
32 14 32 1
33 15 33 1
34 15 34 1
35 18 35 1
@<TRIPOS>MOLECULE
FDBD00784
29 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.3610 -0.5442 1.0197 O.3 1 UNK -0.3097
2 O1 -1.2258 2.3520 -1.0905 O.3 1 UNK -0.3803
3 O2 -3.3947 1.5578 0.3599 O.3 1 UNK -0.3862
4 O3 -2.3334 -3.0676 0.2750 O.3 1 UNK -0.3924
5 O4 1.5399 2.2986 0.7076 O.2 1 UNK -0.1809
6 N 0.7200 0.1982 0.2563 N.am 1 UNK -0.0448
7 N1 3.0456 0.6838 0.1553 N.am 1 UNK 0.0647
8 N2 2.2632 -1.4889 -0.3176 N.2 1 UNK -0.0151
9 N3 4.5620 -0.9798 -0.4099 N.pl3 1 UNK -0.2482
10 C -1.3576 0.9761 -0.7980 C.3 1 UNK 0.1723
11 C1 -2.7891 0.5875 -0.4940 C.3 1 UNK 0.1183
12 C2 -2.6084 -0.6947 0.3070 C.3 1 UNK 0.1169
13 C3 -0.6446 0.5801 0.4835 C.3 1 UNK 0.2970
14 C4 -2.5096 -1.9398 -0.5642 C.3 1 UNK 0.0732
15 C5 1.7608 1.1291 0.3911 C.2 1 UNK 0.5867
16 C6 1.0581 -1.0888 -0.1008 C.2 1 UNK 0.3422
17 C7 3.2744 -0.5592 -0.1803 C.2 1 UNK 0.4195
18 H -1.6963 2.5539 -1.9144 H 1 UNK 0.2103
19 H1 -3.5203 2.3858 -0.1296 H 1 UNK 0.2100
20 H2 -2.2690 -3.8683 -0.2687 H 1 UNK 0.2095
21 H3 5.3100 -0.3458 -0.3219 H 1 UNK 0.2413
22 H4 4.7367 -1.9152 -0.6624 H 1 UNK 0.2413
23 H5 -0.9591 0.5008 -1.6699 H 1 UNK 0.0715
24 H6 -3.3963 0.4980 -1.3705 H 1 UNK 0.0649
25 H7 -3.4588 -0.8298 0.9422 H 1 UNK 0.0648
26 H8 -0.6265 1.4163 1.1509 H 1 UNK 0.1440
27 H9 -3.4077 -2.0523 -1.1349 H 1 UNK 0.0584
28 H10 -1.6807 -1.8510 -1.2350 H 1 UNK 0.0584
29 H11 0.2960 -1.7774 -0.2012 H 1 UNK 0.1826
@<TRIPOS>BOND
1 1 12 1
2 1 13 1
3 2 10 1
4 3 11 1
5 4 14 1
6 5 15 2
7 6 13 1
8 6 15 am
9 6 16 1
10 7 15 1
11 7 17 2
12 8 16 2
13 8 17 1
14 9 17 1
15 10 11 1
16 10 13 1
17 11 12 1
18 12 14 1
19 2 18 1
20 3 19 1
21 4 20 1
22 9 21 1
23 9 22 1
24 10 23 1
25 11 24 1
26 12 25 1
27 13 26 1
28 14 27 1
29 14 28 1
30 16 29 1
@<TRIPOS>MOLECULE
FDBD00785
65 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.0749 2.9278 0.6030 O.3 1 UNK -0.3908
2 O1 0.6707 4.2098 -0.4119 O.2 1 UNK -0.2970
3 O2 3.3802 -3.1984 2.2194 O.3 1 UNK -0.3885
4 O3 -8.0176 -0.2665 -0.3460 O.3 1 UNK -0.4679
5 O4 -6.8309 -0.7696 1.5669 O.2 1 UNK -0.2509
6 C 1.6545 1.9922 -0.3245 C.3 1 UNK 0.0262
7 C1 3.0305 1.6704 0.2783 C.3 1 UNK 0.0130
8 C2 3.9263 2.8117 -0.2217 C.3 1 UNK 0.0688
9 C3 3.0557 4.0608 -0.1056 C.3 1 UNK 0.0327
10 C4 0.4984 1.4023 0.4638 C.3 1 UNK -0.0429
11 C5 1.6666 3.5070 -0.2916 C.2 1 UNK 0.1395
12 C6 3.5316 0.3194 -0.1207 C.2 1 UNK -0.0816
13 C7 -0.8120 1.4778 -0.3201 C.3 1 UNK -0.0524
14 C8 -1.9671 0.8517 0.4632 C.3 1 UNK -0.0530
15 C9 3.8482 -0.6473 0.7531 C.2 1 UNK -0.0849
16 C10 3.4589 -3.1872 0.7908 C.3 1 UNK 0.0667
17 C11 4.3591 -2.0050 0.3503 C.3 1 UNK -0.0060
18 C12 -3.2710 0.8980 -0.3362 C.3 1 UNK -0.0526
19 C13 2.0346 -2.9648 0.2236 C.3 1 UNK -0.0240
20 C14 4.0377 -4.5356 0.3488 C.3 1 UNK -0.0358
21 C15 -4.4192 0.2407 0.4361 C.3 1 UNK -0.0430
22 C16 1.9544 -2.8904 -1.3071 C.3 1 UNK -0.0507
23 C17 0.5281 -2.5849 -1.7698 C.3 1 UNK -0.0558
24 C18 -5.7302 0.2466 -0.3498 C.3 1 UNK 0.0449
25 C19 0.4447 -2.4767 -3.2841 C.3 1 UNK -0.0653
26 C20 -6.8920 -0.3353 0.4249 C.2 1 UNK 0.3068
27 C21 -9.2154 -0.7545 0.2671 C.3 1 UNK 0.0817
28 H 5.6163 2.1275 0.5178 H 1 UNK 0.2098
29 H1 3.0160 -2.3546 2.5298 H 1 UNK 0.2102
30 H2 1.5061 1.5731 -1.2978 H 1 UNK 0.0384
31 H3 3.0053 1.6166 1.3467 H 1 UNK 0.0375
32 H4 4.2761 2.6531 -1.2204 H 1 UNK 0.0603
33 H5 3.2945 4.7712 -0.8693 H 1 UNK 0.0367
34 H6 3.1855 4.5876 0.8167 H 1 UNK 0.0367
35 H7 0.3880 1.9464 1.3785 H 1 UNK 0.0272
36 H8 0.7150 0.3723 0.6565 H 1 UNK 0.0272
37 H9 3.6402 0.1192 -1.1273 H 1 UNK 0.0573
38 H10 -0.6947 0.9541 -1.2458 H 1 UNK 0.0265
39 H11 -1.0420 2.5083 -0.4937 H 1 UNK 0.0265
40 H12 -2.1000 1.3902 1.3782 H 1 UNK 0.0265
41 H13 -1.7268 -0.1726 0.6581 H 1 UNK 0.0265
42 H14 3.7351 -0.4492 1.7596 H 1 UNK 0.0570
43 H15 5.3266 -2.1410 0.7867 H 1 UNK 0.0335
44 H16 4.3770 -2.0183 -0.7195 H 1 UNK 0.0335
45 H17 -3.1313 0.3796 -1.2617 H 1 UNK 0.0265
46 H18 -3.5241 1.9227 -0.5116 H 1 UNK 0.0265
47 H19 1.6579 -2.0457 0.6215 H 1 UNK 0.0293
48 H20 1.4588 -3.8187 0.5137 H 1 UNK 0.0293
49 H21 5.0191 -4.6539 0.7583 H 1 UNK 0.0257
50 H22 4.0906 -4.5681 -0.7194 H 1 UNK 0.0257
51 H23 3.4075 -5.3263 0.6989 H 1 UNK 0.0257
52 H24 -4.5658 0.7732 1.3525 H 1 UNK 0.0270
53 H25 -4.1504 -0.7797 0.6135 H 1 UNK 0.0270
54 H26 2.2620 -3.8287 -1.7192 H 1 UNK 0.0266
55 H27 2.5967 -2.1034 -1.6432 H 1 UNK 0.0266
56 H28 0.2132 -1.6583 -1.3371 H 1 UNK 0.0263
57 H29 -0.1060 -3.3872 -1.4551 H 1 UNK 0.0263
58 H30 -5.5944 -0.3282 -1.2420 H 1 UNK 0.0377
59 H31 -5.9691 1.2678 -0.5620 H 1 UNK 0.0377
60 H32 1.0731 -1.6784 -3.6198 H 1 UNK 0.0230
61 H33 -0.5667 -2.2799 -3.5724 H 1 UNK 0.0230
62 H34 0.7691 -3.3957 -3.7257 H 1 UNK 0.0230
63 H35 -10.0321 -0.6557 -0.4171 H 1 UNK 0.0661
64 H36 -9.4201 -0.1875 1.1511 H 1 UNK 0.0661
65 H37 -9.0894 -1.7851 0.5256 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 8 1
2 2 11 2
3 3 16 1
4 4 26 1
5 4 27 1
6 5 26 2
7 6 7 1
8 6 10 1
9 6 11 1
10 7 8 1
11 7 12 1
12 8 9 1
13 9 11 1
14 10 13 1
15 12 15 2
16 13 14 1
17 14 18 1
18 15 17 1
19 16 17 1
20 16 19 1
21 16 20 1
22 18 21 1
23 19 22 1
24 21 24 1
25 22 23 1
26 23 25 1
27 24 26 1
28 1 28 1
29 3 29 1
30 6 30 1
31 7 31 1
32 8 32 1
33 9 33 1
34 9 34 1
35 10 35 1
36 10 36 1
37 12 37 1
38 13 38 1
39 13 39 1
40 14 40 1
41 14 41 1
42 15 42 1
43 17 43 1
44 17 44 1
45 18 45 1
46 18 46 1
47 19 47 1
48 19 48 1
49 20 49 1
50 20 50 1
51 20 51 1
52 21 52 1
53 21 53 1
54 22 54 1
55 22 55 1
56 23 56 1
57 23 57 1
58 24 58 1
59 24 59 1
60 25 60 1
61 25 61 1
62 25 62 1
63 27 63 1
64 27 64 1
65 27 65 1
@<TRIPOS>MOLECULE
FDBD00786
54 57 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 3.2401 1.0922 -1.4778 O.3 1 UNK -0.3731
2 O1 5.5277 -2.8554 0.0988 O.3 1 UNK -0.3902
3 O2 5.4278 2.5494 -0.9819 O.2 1 UNK -0.2888
4 O3 4.1674 1.5612 1.7011 O.2 1 UNK -0.2926
5 O4 0.7211 -0.8903 -0.2232 O.2 1 UNK -0.2902
6 O5 7.9505 2.4737 -1.3192 O.3 1 UNK -0.8283
7 O6 0.5955 1.5304 2.3240 O.2 1 UNK -0.2748
8 O7 10.5189 2.6414 -1.1239 O.3 1 UNK -0.5062
9 N 2.5908 -2.5610 -1.4271 N.4 1 UNK 0.2388
10 N1 0.9980 2.1021 0.1815 N.am 1 UNK -0.3284
11 C 4.2805 -0.9255 -0.6699 C.3 1 UNK 0.0788
12 C1 4.1504 0.6011 -0.4882 C.3 1 UNK 0.1973
13 C2 5.4075 -1.4370 0.2432 C.3 1 UNK 0.0779
14 C3 6.7392 -0.7691 -0.1571 C.3 1 UNK 0.0382
15 C4 2.9736 -1.6730 -0.3151 C.3 1 UNK 0.0480
16 C5 6.6545 0.6933 -0.5172 C.2 1 UNK -0.0040
17 C6 5.4707 1.3061 -0.6695 C.2 1 UNK 0.1982
18 C7 3.5795 0.8781 0.8782 C.2 1 UNK 0.1921
19 C8 1.8669 -0.7761 0.1815 C.2 1 UNK 0.2000
20 C9 7.8689 -1.0641 0.7939 C.2 1 UNK -0.0367
21 C10 2.2412 0.2704 1.1981 C.3 1 UNK 0.1600
22 C11 7.9286 1.4210 -0.7020 C.2 1 UNK -0.1221
23 C12 9.1656 -0.3011 0.6499 C.ar 1 UNK -0.0121
24 C13 9.2108 0.8671 -0.1186 C.ar 1 UNK 0.0113
25 C14 2.1337 -1.8117 -2.6082 C.3 1 UNK -0.0427
26 C15 1.5798 -3.5441 -1.0098 C.3 1 UNK -0.0427
27 C16 7.7536 -1.9907 1.7499 C.2 1 UNK -0.0943
28 C17 1.2062 1.3570 1.2824 C.2 1 UNK 0.2284
29 C18 10.3188 -0.7672 1.2876 C.ar 1 UNK -0.0536
30 C19 10.4389 1.5090 -0.3212 C.ar 1 UNK 0.1236
31 C20 11.5373 -0.1098 1.1073 C.ar 1 UNK -0.0577
32 C21 11.5976 1.0167 0.2845 C.ar 1 UNK -0.0196
33 H 3.5991 0.9184 -2.3620 H 1 UNK 0.2113
34 H1 4.6915 -3.2780 0.3499 H 1 UNK 0.2098
35 H2 9.7478 2.9798 -1.5348 H 1 UNK 0.2922
36 H3 3.4343 -3.0674 -1.6964 H 1 UNK 0.2035
37 H4 0.3288 2.8240 0.1950 H 1 UNK 0.1450
38 H5 1.5149 1.9254 -0.6375 H 1 UNK 0.1450
39 H6 4.4957 -1.1157 -1.7006 H 1 UNK 0.0423
40 H7 5.1788 -1.1963 1.2604 H 1 UNK 0.0609
41 H8 6.9790 -1.2518 -1.0815 H 1 UNK 0.0423
42 H9 3.1667 -2.2911 0.5367 H 1 UNK 0.0938
43 H10 2.2953 -0.2224 2.1463 H 1 UNK 0.0554
44 H11 1.2468 -1.2657 -2.3629 H 1 UNK 0.0778
45 H12 1.9232 -2.4948 -3.4045 H 1 UNK 0.0778
46 H13 2.8987 -1.1298 -2.9160 H 1 UNK 0.0778
47 H14 0.6841 -3.0344 -0.7222 H 1 UNK 0.0778
48 H15 1.9517 -4.1077 -0.1798 H 1 UNK 0.0778
49 H16 1.3681 -4.2055 -1.8238 H 1 UNK 0.0778
50 H17 6.8718 -2.5164 1.8553 H 1 UNK 0.0538
51 H18 8.5464 -2.1806 2.3828 H 1 UNK 0.0538
52 H19 10.2694 -1.6007 1.8942 H 1 UNK 0.0624
53 H20 12.3880 -0.4543 1.5792 H 1 UNK 0.0619
54 H21 12.5017 1.4875 0.1232 H 1 UNK 0.0654
@<TRIPOS>BOND
1 17 3 2
2 18 4 2
3 19 5 2
4 22 6 0
5 28 7 2
6 30 8 1
7 9 25 1
8 9 26 1
9 28 10 am
10 12 11 1
11 13 11 1
12 11 15 1
13 12 1 1
14 17 12 1
15 12 18 1
16 13 2 1
17 14 13 1
18 16 14 1
19 20 14 1
20 15 9 1
21 15 19 1
22 16 17 0
23 22 16 2
24 18 21 1
25 21 19 1
26 23 20 1
27 20 27 2
28 21 28 1
29 24 22 1
30 24 23 ar
31 23 29 ar
32 24 30 ar
33 29 31 ar
34 30 32 ar
35 31 32 ar
36 1 33 1
37 2 34 1
38 8 35 1
39 9 36 1
40 10 37 1
41 10 38 1
42 11 39 1
43 13 40 1
44 14 41 1
45 15 42 1
46 21 43 1
47 25 44 1
48 25 45 1
49 25 46 1
50 26 47 1
51 26 48 1
52 26 49 1
53 27 50 1
54 27 51 1
55 29 52 1
56 31 53 1
57 32 54 1
@<TRIPOS>MOLECULE
FDBD00787
74 77 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 3.9734 -1.6742 2.6277 S.O2 1 UNK 0.0896
2 F 0.7194 -5.8948 -1.3933 F 1 UNK -0.1658
3 F1 -0.0307 -3.9517 -2.1514 F 1 UNK -0.1658
4 F2 1.9113 -4.7467 -2.8651 F 1 UNK -0.1658
5 O 8.8070 1.5929 -1.2480 O.2 1 UNK -0.4241
6 O1 11.2653 -0.6039 0.9282 O.3 1 UNK -0.8314
7 O2 7.8248 -0.3180 -2.1209 O.2 1 UNK -0.2044
8 O3 4.3295 -2.6004 3.6858 O.2 1 UNK -0.1485
9 O4 3.2160 -0.4791 2.9430 O.2 1 UNK -0.1485
10 N 5.3076 -1.2383 1.8467 N.pl3 1 UNK -0.2149
11 N1 3.2718 -2.1842 0.0657 N.ar 1 UNK -0.2348
12 C 9.3113 2.2364 -0.0655 C.3 1 UNK 0.1266
13 C1 10.6648 1.5778 0.2747 C.3 1 UNK -0.0046
14 C2 9.4835 3.7495 -0.3061 C.3 1 UNK -0.0076
15 C3 8.3369 1.9998 1.1069 C.3 1 UNK -0.0118
16 C4 9.5293 -0.5726 -0.6343 C.2 1 UNK 0.0511
17 C5 10.5338 0.0780 0.2291 C.2 1 UNK -0.1435
18 C6 10.4205 4.0061 -1.5021 C.3 1 UNK -0.0240
19 C7 9.4460 -2.0765 -0.6682 C.3 1 UNK 0.0203
20 C8 6.9023 2.4018 0.7144 C.3 1 UNK -0.0523
21 C9 8.7002 0.1889 -1.3584 C.1 1 UNK 0.2120
22 C10 9.4995 -2.6285 -2.1070 C.3 1 UNK -0.0443
23 C11 8.1990 -2.5799 0.0611 C.ar 1 UNK -0.0375
24 C12 11.7611 4.5226 -0.9924 C.ar 1 UNK -0.0472
25 C13 5.9151 1.8346 1.7509 C.3 1 UNK -0.0652
26 C14 10.8745 -2.3268 -2.7318 C.3 1 UNK -0.0644
27 C15 7.2987 -1.6801 0.6392 C.ar 1 UNK -0.0355
28 C16 7.9548 -3.9526 0.1552 C.ar 1 UNK -0.0579
29 C17 11.9476 5.8921 -0.7860 C.ar 1 UNK -0.0586
30 C18 12.8028 3.6281 -0.7332 C.ar 1 UNK -0.0586
31 C19 6.1597 -2.1379 1.3048 C.ar 1 UNK 0.0484
32 C20 6.8176 -4.4190 0.8197 C.ar 1 UNK -0.0597
33 C21 5.9240 -3.5131 1.3965 C.ar 1 UNK -0.0393
34 C22 13.1746 6.3663 -0.3147 C.ar 1 UNK -0.0615
35 C23 14.0290 4.1019 -0.2600 C.ar 1 UNK -0.0615
36 C24 14.2142 5.4710 -0.0498 C.ar 1 UNK -0.0617
37 C25 3.1191 -2.5572 1.3535 C.ar 1 UNK 0.1969
38 C26 2.2627 -3.6079 1.6906 C.ar 1 UNK -0.0157
39 C27 1.5953 -4.2937 0.6739 C.ar 1 UNK -0.0453
40 C28 1.7892 -3.9089 -0.6547 C.ar 1 UNK 0.0730
41 C29 2.6429 -2.8380 -0.9327 C.ar 1 UNK 0.0414
42 C30 1.0822 -4.6451 -1.7912 C.3 1 UNK 0.4188
43 H 5.5129 -0.2794 1.7591 H 1 UNK 0.1737
44 H1 10.9679 1.8773 1.2562 H 1 UNK 0.0337
45 H2 11.3964 1.8884 -0.4416 H 1 UNK 0.0337
46 H3 9.9009 4.1995 0.5703 H 1 UNK 0.0307
47 H4 8.5258 4.1755 -0.5210 H 1 UNK 0.0307
48 H5 8.6485 2.5861 1.9460 H 1 UNK 0.0304
49 H6 8.3459 0.9593 1.3562 H 1 UNK 0.0304
50 H7 9.9804 4.7345 -2.1507 H 1 UNK 0.0314
51 H8 10.5702 3.0941 -2.0414 H 1 UNK 0.0314
52 H9 10.3076 -2.4462 -0.1527 H 1 UNK 0.0404
53 H10 6.6719 2.0063 -0.2528 H 1 UNK 0.0264
54 H11 6.8226 3.4685 0.6887 H 1 UNK 0.0264
55 H12 8.7337 -2.1655 -2.6936 H 1 UNK 0.0272
56 H13 9.3467 -3.6873 -2.0847 H 1 UNK 0.0272
57 H14 5.9967 0.7680 1.7747 H 1 UNK 0.0230
58 H15 4.9170 2.1100 1.4809 H 1 UNK 0.0230
59 H16 6.1455 2.2316 2.7174 H 1 UNK 0.0230
60 H17 11.0309 -1.2686 -2.7558 H 1 UNK 0.0230
61 H18 10.9062 -2.7148 -3.7285 H 1 UNK 0.0230
62 H19 11.6417 -2.7875 -2.1452 H 1 UNK 0.0230
63 H20 7.4779 -0.6659 0.5733 H 1 UNK 0.0639
64 H21 8.6158 -4.6233 -0.2670 H 1 UNK 0.0620
65 H22 11.1794 6.5529 -0.9816 H 1 UNK 0.0620
66 H23 12.6664 2.6174 -0.8913 H 1 UNK 0.0620
67 H24 6.6377 -5.4331 0.8845 H 1 UNK 0.0618
68 H25 5.0876 -3.8599 1.8917 H 1 UNK 0.0636
69 H26 13.3130 7.3776 -0.1623 H 1 UNK 0.0618
70 H27 14.7976 3.4412 -0.0658 H 1 UNK 0.0618
71 H28 15.1193 5.8210 0.3013 H 1 UNK 0.0618
72 H29 2.1251 -3.8738 2.6782 H 1 UNK 0.0653
73 H30 0.9644 -5.0779 0.9020 H 1 UNK 0.0625
74 H31 2.7936 -2.5447 -1.9106 H 1 UNK 0.0836
@<TRIPOS>BOND
1 1 8 2
2 1 9 2
3 1 10 1
4 37 1 1
5 42 2 1
6 42 3 1
7 42 4 1
8 5 12 1
9 21 5 2
10 17 6 0
11 21 7 2
12 10 31 1
13 11 37 ar
14 41 11 ar
15 13 12 1
16 12 14 1
17 12 15 1
18 17 13 1
19 14 18 1
20 15 20 1
21 16 17 2
22 16 21 0
23 18 24 1
24 19 16 1
25 19 22 1
26 23 19 1
27 20 25 1
28 22 26 1
29 27 23 ar
30 23 28 ar
31 24 29 ar
32 24 30 ar
33 31 27 ar
34 32 28 ar
35 29 34 ar
36 30 35 ar
37 31 33 ar
38 33 32 ar
39 34 36 ar
40 35 36 ar
41 38 37 ar
42 39 38 ar
43 40 39 ar
44 40 41 ar
45 40 42 1
46 10 43 1
47 13 44 1
48 13 45 1
49 14 46 1
50 14 47 1
51 15 48 1
52 15 49 1
53 18 50 1
54 18 51 1
55 19 52 1
56 20 53 1
57 20 54 1
58 22 55 1
59 22 56 1
60 25 57 1
61 25 58 1
62 25 59 1
63 26 60 1
64 26 61 1
65 26 62 1
66 27 63 1
67 28 64 1
68 29 65 1
69 30 66 1
70 32 67 1
71 33 68 1
72 34 69 1
73 35 70 1
74 36 71 1
75 38 72 1
76 39 73 1
77 41 74 1
@<TRIPOS>MOLECULE
FDBD00788
53 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.7885 1.5288 0.3425 S.3 1 UNK -0.0857
2 S1 -1.5744 -4.4356 0.1586 S.O 1 UNK 0.0507
3 O -0.1906 -4.4215 0.7458 O.2 1 UNK -0.2524
4 N 3.7966 -0.6396 -0.8963 N.4 1 UNK 0.2353
5 N1 -0.7851 0.7363 0.4676 N.pl3 1 UNK -0.2981
6 C 2.9264 -0.2192 0.2263 C.3 1 UNK -0.0197
7 C1 3.4853 1.0568 0.8879 C.3 1 UNK -0.0094
8 C2 1.4842 0.0650 -0.2169 C.3 1 UNK 0.0064
9 C3 4.9268 0.8759 1.3456 C.3 1 UNK -0.0432
10 C4 5.1786 -0.8714 -0.4406 C.3 1 UNK -0.0319
11 C5 5.7845 0.3789 0.1925 C.3 1 UNK -0.0123
12 C6 0.5693 0.4316 0.9469 C.3 1 UNK 0.0224
13 C7 3.3034 -1.8455 -1.5679 C.3 1 UNK -0.0428
14 C8 -1.7018 -0.3412 0.3725 C.ar 1 UNK 0.0490
15 C9 -1.0528 2.0713 0.0720 C.ar 1 UNK 0.0479
16 C10 -3.0889 -0.1088 0.2855 C.ar 1 UNK 0.0342
17 C11 -2.3754 2.5426 -0.0451 C.ar 1 UNK 0.0341
18 C12 -1.2732 -1.6857 0.3243 C.ar 1 UNK -0.0235
19 C13 -0.0189 2.9755 -0.2563 C.ar 1 UNK -0.0393
20 C14 -3.9932 -1.1808 0.1834 C.ar 1 UNK -0.0451
21 C15 -2.1760 -2.7472 0.2177 C.ar 1 UNK 0.0404
22 C16 -2.6354 3.8652 -0.4460 C.ar 1 UNK -0.0462
23 C17 -3.5377 -2.4946 0.1504 C.ar 1 UNK -0.0448
24 C18 -0.2831 4.2875 -0.6591 C.ar 1 UNK -0.0599
25 C19 -1.5926 4.7337 -0.7512 C.ar 1 UNK -0.0606
26 C20 -1.3875 -4.5580 -1.6401 C.3 1 UNK 0.0163
27 H 3.7812 0.1281 -1.5677 H 1 UNK 0.2033
28 H1 2.9146 -1.0355 0.9180 H 1 UNK 0.0851
29 H2 2.8808 1.2992 1.7369 H 1 UNK 0.0320
30 H3 3.4645 1.8425 0.1619 H 1 UNK 0.0320
31 H4 1.0950 -0.8094 -0.6953 H 1 UNK 0.0335
32 H5 1.5109 0.9029 -0.8818 H 1 UNK 0.0335
33 H6 4.9579 0.1625 2.1425 H 1 UNK 0.0269
34 H7 5.3070 1.8173 1.6835 H 1 UNK 0.0269
35 H8 5.7764 -1.1589 -1.2802 H 1 UNK 0.0814
36 H9 5.1593 -1.6432 0.3003 H 1 UNK 0.0814
37 H10 6.7627 0.1468 0.5587 H 1 UNK 0.0317
38 H11 5.8351 1.1471 -0.5506 H 1 UNK 0.0317
39 H12 0.5233 -0.3908 1.6299 H 1 UNK 0.0470
40 H13 0.9642 1.2982 1.4347 H 1 UNK 0.0470
41 H14 3.3111 -2.6652 -0.8802 H 1 UNK 0.0778
42 H15 3.9348 -2.0732 -2.4012 H 1 UNK 0.0778
43 H16 2.3043 -1.6784 -1.9126 H 1 UNK 0.0778
44 H17 -0.2628 -1.8907 0.3691 H 1 UNK 0.0648
45 H18 0.9612 2.6579 -0.1970 H 1 UNK 0.0636
46 H19 -5.0062 -0.9906 0.1324 H 1 UNK 0.0630
47 H20 -3.6108 4.1952 -0.5145 H 1 UNK 0.0629
48 H21 -4.2082 -3.2756 0.0764 H 1 UNK 0.0630
49 H22 0.4963 4.9240 -0.8879 H 1 UNK 0.0618
50 H23 -1.7921 5.7030 -1.0440 H 1 UNK 0.0618
51 H24 -1.0231 -5.5311 -1.8954 H 1 UNK 0.0368
52 H25 -0.6932 -3.8172 -1.9778 H 1 UNK 0.0368
53 H26 -2.3359 -4.3979 -2.1089 H 1 UNK 0.0368
@<TRIPOS>BOND
1 1 16 1
2 1 17 1
3 2 3 2
4 2 21 1
5 2 26 1
6 4 6 1
7 4 10 1
8 4 13 1
9 5 12 1
10 5 14 1
11 5 15 1
12 6 7 1
13 6 8 1
14 7 9 1
15 8 12 1
16 9 11 1
17 10 11 1
18 14 16 ar
19 14 18 ar
20 15 17 ar
21 15 19 ar
22 16 20 ar
23 17 22 ar
24 18 21 ar
25 19 24 ar
26 20 23 ar
27 21 23 ar
28 22 25 ar
29 24 25 ar
30 4 27 1
31 6 28 1
32 7 29 1
33 7 30 1
34 8 31 1
35 8 32 1
36 9 33 1
37 9 34 1
38 10 35 1
39 10 36 1
40 11 37 1
41 11 38 1
42 12 39 1
43 12 40 1
44 13 41 1
45 13 42 1
46 13 43 1
47 18 44 1
48 19 45 1
49 20 46 1
50 22 47 1
51 23 48 1
52 24 49 1
53 25 50 1
54 26 51 1
55 26 52 1
56 26 53 1
@<TRIPOS>MOLECULE
FDBD00789
45 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 5.1037 -0.5222 -0.3220 N.4 1 UNK 0.2248
2 C 0.1332 -0.4514 -0.2367 C.3 1 UNK 0.0214
3 C1 -2.0432 0.7465 -1.1597 C.3 1 UNK 0.0098
4 C2 0.1203 -0.4287 -1.8040 C.3 1 UNK -0.0385
5 C3 -1.1612 0.2767 -2.3409 C.3 1 UNK -0.0411
6 C4 0.0078 1.0251 0.1873 C.ar 1 UNK -0.0331
7 C5 -1.1804 -1.1504 0.1655 C.ar 1 UNK -0.0331
8 C6 1.4020 -1.1494 0.2612 C.3 1 UNK -0.0345
9 C7 -1.1625 1.6570 -0.3154 C.ar 1 UNK -0.0359
10 C8 -2.3403 -0.4996 -0.3371 C.ar 1 UNK -0.0359
11 C9 2.6532 -0.4777 -0.2951 C.3 1 UNK -0.0115
12 C10 0.8889 1.7469 0.9858 C.ar 1 UNK -0.0574
13 C11 -1.3181 -2.2938 0.9457 C.ar 1 UNK -0.0574
14 C12 -1.4417 2.9869 -0.0256 C.ar 1 UNK -0.0577
15 C13 -3.6125 -0.9880 -0.0655 C.ar 1 UNK -0.0577
16 C14 3.9148 -1.1591 0.2321 C.3 1 UNK -0.0339
17 C15 0.6064 3.0853 1.2742 C.ar 1 UNK -0.0615
18 C16 -2.5992 -2.7838 1.2159 C.ar 1 UNK -0.0615
19 C17 -0.5481 3.7000 0.7728 C.ar 1 UNK -0.0615
20 C18 -3.7362 -2.1371 0.7145 C.ar 1 UNK -0.0615
21 C19 6.3133 -1.1834 0.1470 C.3 1 UNK -0.0449
22 H 5.1241 0.4558 -0.0330 H 1 UNK 0.2011
23 H1 5.0672 -0.5923 -1.3389 H 1 UNK 0.2011
24 H2 -2.9402 1.2395 -1.4716 H 1 UNK 0.0397
25 H3 0.1453 -1.4343 -2.1689 H 1 UNK 0.0277
26 H4 0.9769 0.1146 -2.1445 H 1 UNK 0.0277
27 H5 -0.8784 1.1237 -2.9304 H 1 UNK 0.0275
28 H6 -1.7167 -0.4143 -2.9399 H 1 UNK 0.0275
29 H7 1.3849 -2.1718 -0.0540 H 1 UNK 0.0279
30 H8 1.4282 -1.0851 1.3289 H 1 UNK 0.0279
31 H9 2.6602 0.5506 0.0006 H 1 UNK 0.0317
32 H10 2.6402 -0.5584 -1.3620 H 1 UNK 0.0317
33 H11 1.7403 1.3001 1.3605 H 1 UNK 0.0621
34 H12 -0.4851 -2.7742 1.3203 H 1 UNK 0.0621
35 H13 -2.2936 3.4380 -0.3940 H 1 UNK 0.0621
36 H14 -4.4494 -0.5096 -0.4339 H 1 UNK 0.0621
37 H15 3.9379 -1.0819 1.2991 H 1 UNK 0.0814
38 H16 3.9028 -2.1881 -0.0611 H 1 UNK 0.0814
39 H17 1.2568 3.6275 1.8641 H 1 UNK 0.0618
40 H18 -2.7087 -3.6329 1.7922 H 1 UNK 0.0618
41 H19 -0.7390 4.6893 0.9962 H 1 UNK 0.0618
42 H20 -4.6735 -2.5145 0.9243 H 1 UNK 0.0618
43 H21 6.3650 -1.1176 1.2137 H 1 UNK 0.0777
44 H22 7.1697 -0.7062 -0.2817 H 1 UNK 0.0777
45 H23 6.2941 -2.2122 -0.1464 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 16 1
2 1 21 1
3 2 4 1
4 2 6 1
5 2 7 1
6 2 8 1
7 3 5 1
8 3 9 1
9 3 10 1
10 4 5 1
11 6 9 ar
12 6 12 ar
13 7 10 ar
14 7 13 ar
15 8 11 1
16 9 14 ar
17 10 15 ar
18 11 16 1
19 12 17 ar
20 13 18 ar
21 14 19 ar
22 15 20 ar
23 17 19 ar
24 18 20 ar
25 1 22 1
26 1 23 1
27 3 24 1
28 4 25 1
29 4 26 1
30 5 27 1
31 5 28 1
32 8 29 1
33 8 30 1
34 11 31 1
35 11 32 1
36 12 33 1
37 13 34 1
38 14 35 1
39 15 36 1
40 16 37 1
41 16 38 1
42 17 39 1
43 18 40 1
44 19 41 1
45 20 42 1
46 21 43 1
47 21 44 1
48 21 45 1
@<TRIPOS>MOLECULE
FDBD00790
43 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.1680 -2.1606 0.0819 O.3 1 UNK -0.5062
2 N 3.9454 0.8751 0.0431 N.pl3 1 UNK -0.2335
3 N1 2.9022 -1.0410 -0.6435 N.2 1 UNK -0.0837
4 C -3.4522 0.3014 -0.5202 C.3 1 UNK -0.0092
5 C1 -1.9997 0.2191 -0.0222 C.ar 1 UNK -0.0001
6 C2 0.5967 0.1104 0.8627 C.ar 1 UNK -0.0266
7 C3 -1.4524 -1.0108 0.2455 C.ar 1 UNK 0.1237
8 C4 -0.1331 -1.0664 0.6951 C.ar 1 UNK -0.0048
9 C5 0.0075 1.3427 0.5804 C.ar 1 UNK -0.0460
10 C6 -1.3118 1.3983 0.1309 C.ar 1 UNK -0.0514
11 C7 -3.8391 1.7781 -0.7517 C.3 1 UNK -0.0559
12 C8 -4.3985 -0.3122 0.5344 C.3 1 UNK -0.0559
13 C9 -3.7012 -0.4491 -1.8481 C.3 1 UNK -0.0559
14 C10 2.0114 0.0527 1.3456 C.3 1 UNK 0.0759
15 C11 2.9732 -0.0563 0.2088 C.2 1 UNK 0.2854
16 C12 0.4928 -2.3908 0.9969 C.3 1 UNK -0.0360
17 C13 0.7662 2.6178 0.7540 C.3 1 UNK -0.0394
18 C14 4.7281 0.5411 -1.1096 C.3 1 UNK 0.1194
19 C15 4.0325 -0.7495 -1.5842 C.3 1 UNK 0.1671
20 H -3.0541 -2.1220 -0.2202 H 1 UNK 0.2922
21 H1 4.0903 1.6571 0.6233 H 1 UNK 0.2912
22 H2 -1.7602 2.3032 -0.0815 H 1 UNK 0.0624
23 H3 -3.6802 2.3338 0.1488 H 1 UNK 0.0238
24 H4 -4.8706 1.8371 -1.0300 H 1 UNK 0.0238
25 H5 -3.2346 2.1867 -1.5343 H 1 UNK 0.0238
26 H6 -4.2560 0.1826 1.4724 H 1 UNK 0.0238
27 H7 -4.1822 -1.3543 0.6444 H 1 UNK 0.0238
28 H8 -5.4131 -0.1901 0.2172 H 1 UNK 0.0238
29 H9 -3.0614 -0.0514 -2.6080 H 1 UNK 0.0238
30 H10 -4.7228 -0.3256 -2.1414 H 1 UNK 0.0238
31 H11 -3.4918 -1.4898 -1.7143 H 1 UNK 0.0238
32 H12 2.1271 -0.7997 1.9820 H 1 UNK 0.0436
33 H13 2.2217 0.9567 1.8780 H 1 UNK 0.0436
34 H14 1.4997 -2.2425 1.3270 H 1 UNK 0.0279
35 H15 0.4923 -2.9950 0.1138 H 1 UNK 0.0279
36 H16 -0.0659 -2.8824 1.7657 H 1 UNK 0.0279
37 H17 1.7543 2.4003 1.1021 H 1 UNK 0.0278
38 H18 0.2646 3.2369 1.4682 H 1 UNK 0.0278
39 H19 0.8230 3.1295 -0.1840 H 1 UNK 0.0278
40 H20 5.7506 0.3621 -0.8502 H 1 UNK 0.0765
41 H21 4.7702 1.3133 -1.8491 H 1 UNK 0.0765
42 H22 3.6537 -0.6140 -2.5757 H 1 UNK 0.0829
43 H23 4.7269 -1.5635 -1.5936 H 1 UNK 0.0829
@<TRIPOS>BOND
1 1 7 1
2 2 15 1
3 2 18 1
4 3 15 2
5 3 19 1
6 4 5 1
7 4 11 1
8 4 12 1
9 4 13 1
10 5 7 ar
11 5 10 ar
12 6 8 ar
13 6 9 ar
14 6 14 1
15 7 8 ar
16 8 16 1
17 9 10 ar
18 9 17 1
19 14 15 1
20 18 19 1
21 1 20 1
22 2 21 1
23 10 22 1
24 11 23 1
25 11 24 1
26 11 25 1
27 12 26 1
28 12 27 1
29 12 28 1
30 13 29 1
31 13 30 1
32 13 31 1
33 14 32 1
34 14 33 1
35 16 34 1
36 16 35 1
37 16 36 1
38 17 37 1
39 17 38 1
40 17 39 1
41 18 40 1
42 18 41 1
43 19 42 1
44 19 43 1
@<TRIPOS>MOLECULE
FDBD00791
15 15 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.2626 -2.1794 -0.1866 O.3 1 UNK -0.5061
2 O1 2.2319 1.3945 -0.4792 O.co2 1 UNK -0.5445
3 O2 2.4659 -0.6561 0.4730 O.co2 1 UNK -0.5445
4 C 0.2790 0.2094 0.0344 C.ar 1 UNK 0.0387
5 C1 -0.4094 -0.9983 -0.0809 C.ar 1 UNK 0.1257
6 C2 -0.4275 1.4075 0.1399 C.ar 1 UNK -0.0494
7 C3 -1.8043 -1.0077 -0.0907 C.ar 1 UNK -0.0195
8 C4 -1.8223 1.3979 0.1300 C.ar 1 UNK -0.0609
9 C5 -2.5108 0.1904 0.0146 C.ar 1 UNK -0.0583
10 C6 1.7349 0.2418 0.0455 C.2 1 UNK 0.0752
11 H 1.1996 -2.1874 -0.1814 H 1 UNK 0.2922
12 H1 0.0818 2.3010 0.2253 H 1 UNK 0.0625
13 H2 -2.3136 -1.9012 -0.1759 H 1 UNK 0.0654
14 H3 -2.3449 2.2844 0.2081 H 1 UNK 0.0618
15 H4 -3.5427 0.1834 0.0071 H 1 UNK 0.0619
@<TRIPOS>BOND
1 1 5 1
2 2 10 ar
3 3 10 ar
4 4 5 ar
5 4 6 ar
6 4 10 1
7 5 7 ar
8 6 8 ar
9 7 9 ar
10 8 9 ar
11 1 11 1
12 6 12 1
13 7 13 1
14 8 14 1
15 9 15 1
@<TRIPOS>MOLECULE
FDBD00792
35 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.0853 -2.4574 0.3739 O.2 1 UNK -0.2860
2 N 1.5729 0.4184 -0.2447 N.4 1 UNK 0.2424
3 C 1.2901 -0.5293 0.8326 C.3 1 UNK 0.0403
4 C1 1.7022 -0.2828 -1.5215 C.3 1 UNK -0.0341
5 C2 2.7889 1.1765 0.0476 C.3 1 UNK -0.0341
6 C3 -0.0179 -1.2338 0.4890 C.2 1 UNK 0.2100
7 C4 2.4235 -1.5417 0.9332 C.3 1 UNK -0.0142
8 C5 1.9319 0.6741 -2.6460 C.3 1 UNK -0.0244
9 C6 2.6774 1.9015 1.3496 C.3 1 UNK -0.0244
10 C7 -1.2530 -0.4254 0.2668 C.ar 1 UNK 0.0231
11 C8 -1.3895 0.7672 0.9394 C.ar 1 UNK -0.0511
12 C9 -2.2067 -0.9046 -0.6015 C.ar 1 UNK -0.0511
13 C10 -2.5439 1.5224 0.7321 C.ar 1 UNK -0.0611
14 C11 -3.3609 -0.1493 -0.8088 C.ar 1 UNK -0.0611
15 C12 -3.5294 1.0642 -0.1421 C.ar 1 UNK -0.0617
16 H 0.7930 1.0723 -0.3128 H 1 UNK 0.2040
17 H1 1.2063 -0.0266 1.7734 H 1 UNK 0.0934
18 H2 0.8037 -0.8325 -1.7097 H 1 UNK 0.0812
19 H3 2.5435 -0.9412 -1.4614 H 1 UNK 0.0812
20 H4 2.9524 1.8881 -0.7346 H 1 UNK 0.0812
21 H5 3.6072 0.4902 0.1124 H 1 UNK 0.0812
22 H6 2.5251 -2.0571 0.0010 H 1 UNK 0.0289
23 H7 2.2047 -2.2462 1.7083 H 1 UNK 0.0289
24 H8 3.3369 -1.0331 1.1609 H 1 UNK 0.0289
25 H9 1.0993 1.3419 -2.7218 H 1 UNK 0.0281
26 H10 2.0372 0.1301 -3.5614 H 1 UNK 0.0281
27 H11 2.8236 1.2355 -2.4601 H 1 UNK 0.0281
28 H12 1.8628 2.5937 1.3037 H 1 UNK 0.0281
29 H13 3.5864 2.4325 1.5411 H 1 UNK 0.0281
30 H14 2.5032 1.1973 2.1362 H 1 UNK 0.0281
31 H15 -0.6534 1.0960 1.5836 H 1 UNK 0.0625
32 H16 -2.0709 -1.8039 -1.0891 H 1 UNK 0.0625
33 H17 -2.6687 2.4201 1.2256 H 1 UNK 0.0618
34 H18 -4.0902 -0.4884 -1.4555 H 1 UNK 0.0618
35 H19 -4.3833 1.6231 -0.2956 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 2
2 2 3 1
3 2 4 1
4 2 5 1
5 3 6 1
6 3 7 1
7 4 8 1
8 5 9 1
9 6 10 1
10 10 11 ar
11 10 12 ar
12 11 13 ar
13 12 14 ar
14 13 15 ar
15 14 15 ar
16 2 16 1
17 3 17 1
18 4 18 1
19 4 19 1
20 5 20 1
21 5 21 1
22 7 22 1
23 7 23 1
24 7 24 1
25 8 25 1
26 8 26 1
27 8 27 1
28 9 28 1
29 9 29 1
30 9 30 1
31 11 31 1
32 12 32 1
33 13 33 1
34 14 34 1
35 15 35 1
@<TRIPOS>MOLECULE
FDBD00793
68 69 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 9.2919 3.4138 0.9890 O.3 1 UNK -0.3798
2 O1 1.5241 -4.7459 -1.0924 O.3 1 UNK -0.3819
3 O2 2.5649 -10.9158 0.0025 O.3 1 UNK -0.5064
4 O3 0.0133 -9.6481 1.4505 O.3 1 UNK -0.3903
5 N 3.9536 -3.2354 -0.5803 N.4 1 UNK 0.2291
6 C 6.4563 -0.5967 0.5257 C.3 1 UNK -0.0482
7 C1 6.6231 0.8877 0.1536 C.3 1 UNK -0.0508
8 C2 5.2040 -1.1616 -0.1689 C.3 1 UNK -0.0126
9 C3 7.9131 1.4316 0.7941 C.3 1 UNK -0.0295
10 C4 5.0198 -2.6359 0.2340 C.3 1 UNK -0.0336
11 C5 3.7817 -4.6426 -0.1932 C.3 1 UNK -0.0028
12 C6 8.0402 2.9356 0.4912 C.3 1 UNK 0.0477
13 C7 2.8245 -5.3351 -1.1809 C.3 1 UNK 0.1197
14 C8 10.7579 5.3244 1.2570 C.3 1 UNK -0.0292
15 C9 10.8120 6.8611 1.1671 C.3 1 UNK -0.0470
16 C10 9.3992 4.8169 0.7389 C.3 1 UNK 0.0477
17 C11 2.7494 -6.8243 -0.8603 C.ar 1 UNK -0.0135
18 C12 10.8337 7.3003 -0.3092 C.3 1 UNK -0.0276
19 C13 2.0809 -7.2671 0.2842 C.ar 1 UNK -0.0471
20 C14 10.8693 8.8224 -0.3813 C.ar 1 UNK -0.0474
21 C15 3.3521 -7.7482 -1.7176 C.ar 1 UNK -0.0525
22 C16 2.0162 -8.6324 0.5730 C.ar 1 UNK 0.0195
23 C17 3.2906 -9.1134 -1.4275 C.ar 1 UNK -0.0195
24 C18 2.6234 -9.5563 -0.2826 C.ar 1 UNK 0.1222
25 C19 9.6758 9.5487 -0.4071 C.ar 1 UNK -0.0586
26 C20 12.0961 9.4902 -0.4225 C.ar 1 UNK -0.0586
27 C21 1.2816 -9.1036 1.8238 C.3 1 UNK 0.0727
28 C22 9.7094 10.9441 -0.4691 C.ar 1 UNK -0.0615
29 C23 12.1293 10.8856 -0.4849 C.ar 1 UNK -0.0615
30 C24 10.9360 11.6125 -0.5074 C.ar 1 UNK -0.0617
31 H 1.5831 -3.7998 -1.2979 H 1 UNK 0.2105
32 H1 2.1179 -11.2148 0.7698 H 1 UNK 0.2921
33 H2 -0.4559 -9.9486 2.2445 H 1 UNK 0.2098
34 H3 4.2070 -3.1817 -1.5669 H 1 UNK 0.2014
35 H4 3.0811 -2.7295 -0.4279 H 1 UNK 0.2014
36 H5 6.3481 -0.6887 1.5862 H 1 UNK 0.0267
37 H6 7.3188 -1.1437 0.2067 H 1 UNK 0.0267
38 H7 5.7830 1.4432 0.5149 H 1 UNK 0.0266
39 H8 6.6825 0.9858 -0.9102 H 1 UNK 0.0266
40 H9 5.3225 -1.0933 -1.2301 H 1 UNK 0.0317
41 H10 4.3443 -0.5986 0.1291 H 1 UNK 0.0317
42 H11 8.7579 0.9136 0.3904 H 1 UNK 0.0287
43 H12 7.8766 1.2823 1.8530 H 1 UNK 0.0287
44 H13 5.9343 -3.1672 0.0717 H 1 UNK 0.0814
45 H14 4.7537 -2.6928 1.2688 H 1 UNK 0.0814
46 H15 3.3727 -4.6932 0.7943 H 1 UNK 0.0843
47 H16 4.7311 -5.1357 -0.2125 H 1 UNK 0.0843
48 H17 7.9926 3.0925 -0.5662 H 1 UNK 0.0560
49 H18 7.2402 3.4654 0.9648 H 1 UNK 0.0560
50 H19 3.1921 -5.2098 -2.1779 H 1 UNK 0.0698
51 H20 10.8837 5.0239 2.2762 H 1 UNK 0.0287
52 H21 11.5411 4.9085 0.6582 H 1 UNK 0.0287
53 H22 11.6964 7.2140 1.6551 H 1 UNK 0.0269
54 H23 9.9468 7.2722 1.6439 H 1 UNK 0.0269
55 H24 8.6091 5.3315 1.2447 H 1 UNK 0.0560
56 H25 9.3258 4.9999 -0.3128 H 1 UNK 0.0560
57 H26 9.9554 6.9395 -0.8024 H 1 UNK 0.0313
58 H27 11.7008 6.8982 -0.7901 H 1 UNK 0.0313
59 H28 1.6345 -6.5848 0.9168 H 1 UNK 0.0626
60 H29 3.8427 -7.4222 -2.5650 H 1 UNK 0.0622
61 H30 3.7384 -9.7954 -2.0595 H 1 UNK 0.0654
62 H31 8.7701 9.0547 -0.3804 H 1 UNK 0.0620
63 H32 12.9771 8.9530 -0.4068 H 1 UNK 0.0620
64 H33 1.8619 -9.8551 2.3172 H 1 UNK 0.0608
65 H34 1.1353 -8.2763 2.4864 H 1 UNK 0.0608
66 H35 8.8283 11.4812 -0.4866 H 1 UNK 0.0618
67 H36 13.0350 11.3794 -0.5144 H 1 UNK 0.0618
68 H37 10.9606 12.6432 -0.5523 H 1 UNK 0.0618
@<TRIPOS>BOND
1 12 1 1
2 1 16 1
3 13 2 1
4 24 3 1
5 27 4 1
6 5 10 1
7 11 5 1
8 6 7 1
9 8 6 1
10 7 9 1
11 10 8 1
12 9 12 1
13 13 11 1
14 17 13 1
15 14 15 1
16 16 14 1
17 15 18 1
18 19 17 ar
19 17 21 ar
20 18 20 1
21 22 19 ar
22 20 25 ar
23 20 26 ar
24 21 23 ar
25 22 24 ar
26 22 27 1
27 23 24 ar
28 25 28 ar
29 26 29 ar
30 28 30 ar
31 29 30 ar
32 2 31 1
33 3 32 1
34 4 33 1
35 5 34 1
36 5 35 1
37 6 36 1
38 6 37 1
39 7 38 1
40 7 39 1
41 8 40 1
42 8 41 1
43 9 42 1
44 9 43 1
45 10 44 1
46 10 45 1
47 11 46 1
48 11 47 1
49 12 48 1
50 12 49 1
51 13 50 1
52 14 51 1
53 14 52 1
54 15 53 1
55 15 54 1
56 16 55 1
57 16 56 1
58 18 57 1
59 18 58 1
60 19 59 1
61 21 60 1
62 23 61 1
63 25 62 1
64 26 63 1
65 27 64 1
66 27 65 1
67 28 66 1
68 29 67 1
69 30 68 1
@<TRIPOS>MOLECULE
FDBD00794
29 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 1.3615 -0.4334 -2.4629 Cl 1 UNK -0.0813
2 Cl1 0.9436 1.1817 2.7219 Cl 1 UNK -0.0816
3 O -3.8813 1.5631 -1.3395 O.co2 1 UNK -0.5446
4 O1 -2.0978 2.4822 -0.2914 O.co2 1 UNK -0.5446
5 N -0.1023 0.5398 -0.0358 N.pl3 1 UNK -0.3117
6 C 1.2812 0.3546 0.1396 C.ar 1 UNK 0.0687
7 C1 -1.2109 -0.3184 0.1391 C.ar 1 UNK 0.0403
8 C2 3.4491 -0.2795 -0.7416 C.ar 1 UNK -0.0302
9 C3 2.0775 -0.0974 -0.9194 C.ar 1 UNK 0.0664
10 C4 -2.5087 0.1282 -0.1102 C.ar 1 UNK 0.0184
11 C5 1.8756 0.6217 1.3784 C.ar 1 UNK 0.0635
12 C6 4.0337 -0.0113 0.4960 C.ar 1 UNK -0.0560
13 C7 -0.9943 -1.6284 0.5669 C.ar 1 UNK -0.0399
14 C8 3.2471 0.4393 1.5560 C.ar 1 UNK -0.0412
15 C9 -3.5896 -0.7353 0.0681 C.ar 1 UNK -0.0511
16 C10 4.3324 -0.7606 -1.8478 C.3 1 UNK -0.0383
17 C11 -2.0752 -2.4917 0.7451 C.ar 1 UNK -0.0600
18 C12 -3.3728 -2.0452 0.4958 C.ar 1 UNK -0.0610
19 C13 -2.7688 1.4905 -0.5581 C.2 1 UNK 0.0734
20 H -0.3455 1.4441 -0.3398 H 1 UNK 0.1522
21 H1 5.0484 -0.1463 0.6274 H 1 UNK 0.0621
22 H2 -0.0342 -1.9588 0.7515 H 1 UNK 0.0636
23 H3 3.6797 0.6378 2.4717 H 1 UNK 0.0633
24 H4 -4.5497 -0.4050 -0.1164 H 1 UNK 0.0625
25 H5 3.7458 -0.9220 -2.7280 H 1 UNK 0.0278
26 H6 4.7999 -1.6782 -1.5575 H 1 UNK 0.0278
27 H7 5.0836 -0.0258 -2.0496 H 1 UNK 0.0278
28 H8 -1.9148 -3.4608 1.0614 H 1 UNK 0.0618
29 H9 -4.1726 -2.6839 0.6278 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 1
2 2 11 1
3 3 19 ar
4 4 19 ar
5 5 6 1
6 5 7 1
7 6 9 ar
8 6 11 ar
9 7 10 ar
10 7 13 ar
11 8 9 ar
12 8 12 ar
13 8 16 1
14 10 15 ar
15 10 19 1
16 11 14 ar
17 12 14 ar
18 13 17 ar
19 15 18 ar
20 17 18 ar
21 5 20 1
22 12 21 1
23 13 22 1
24 14 23 1
25 15 24 1
26 16 25 1
27 16 26 1
28 16 27 1
29 17 28 1
30 18 29 1
@<TRIPOS>MOLECULE
FDBD00795
51 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.1388 -0.1020 -0.3662 O.3 1 UNK -0.4586
2 O1 3.8959 0.0581 0.5328 O.3 1 UNK -0.4554
3 O2 0.1073 -0.0071 1.5767 O.2 1 UNK -0.2498
4 N -4.7896 -0.1421 0.2722 N.4 1 UNK 0.2432
5 C -3.5404 -0.1719 -0.5295 C.3 1 UNK 0.0047
6 C1 -4.8578 1.1310 1.1265 C.3 1 UNK -0.0331
7 C2 -6.0233 -0.1716 -0.6402 C.3 1 UNK -0.0331
8 C3 -4.8622 -1.3528 1.2127 C.3 1 UNK -0.0412
9 C4 -2.3461 -0.1103 0.4022 C.3 1 UNK 0.1321
10 C5 -4.7881 2.3421 0.2223 C.3 1 UNK -0.0244
11 C6 -6.0213 -1.4565 -1.4393 C.3 1 UNK -0.0244
12 C7 1.1923 -0.0464 -0.5747 C.3 1 UNK 0.1131
13 C8 0.0156 -0.0481 0.3573 C.2 1 UNK 0.3194
14 C9 1.9774 1.2301 -0.4205 C.ar 1 UNK 0.0131
15 C10 2.0415 -1.2686 -0.3411 C.ar 1 UNK 0.0131
16 C11 3.2624 1.2109 0.1319 C.ar 1 UNK 0.1327
17 C12 3.3232 -1.1487 0.2063 C.ar 1 UNK 0.1327
18 C13 1.4255 2.4584 -0.8139 C.ar 1 UNK -0.0540
19 C14 1.5538 -2.5462 -0.6545 C.ar 1 UNK -0.0540
20 C15 3.9782 2.3991 0.3035 C.ar 1 UNK -0.0190
21 C16 4.0992 -2.2852 0.4507 C.ar 1 UNK -0.0190
22 C17 2.1432 3.6436 -0.6486 C.ar 1 UNK -0.0612
23 C18 2.3315 -3.6801 -0.4166 C.ar 1 UNK -0.0612
24 C19 3.4180 3.6139 -0.0877 C.ar 1 UNK -0.0583
25 C20 3.6027 -3.5495 0.1378 C.ar 1 UNK -0.0583
26 H -3.5207 0.6681 -1.1920 H 1 UNK 0.0849
27 H1 -3.5028 -1.0754 -1.1015 H 1 UNK 0.0849
28 H2 -4.0351 1.1474 1.8105 H 1 UNK 0.0812
29 H3 -5.7755 1.1457 1.6765 H 1 UNK 0.0812
30 H4 -5.9951 0.6646 -1.3072 H 1 UNK 0.0812
31 H5 -6.9113 -0.1198 -0.0454 H 1 UNK 0.0812
32 H6 -4.0102 -1.3532 1.8599 H 1 UNK 0.0778
33 H7 -4.8716 -2.2533 0.6348 H 1 UNK 0.0778
34 H8 -5.7555 -1.2959 1.7990 H 1 UNK 0.0778
35 H9 -2.3995 0.7813 0.9914 H 1 UNK 0.0752
36 H10 -2.3524 -0.9652 1.0456 H 1 UNK 0.0752
37 H11 -3.8697 2.3251 -0.3265 H 1 UNK 0.0281
38 H12 -4.8334 3.2323 0.8143 H 1 UNK 0.0281
39 H13 -5.6119 2.3254 -0.4603 H 1 UNK 0.0281
40 H14 -5.1325 -1.5059 -2.0331 H 1 UNK 0.0281
41 H15 -6.8791 -1.4803 -2.0785 H 1 UNK 0.0281
42 H16 -6.0509 -2.2919 -0.7714 H 1 UNK 0.0281
43 H17 0.8457 -0.0866 -1.5862 H 1 UNK 0.0514
44 H18 0.4810 2.4856 -1.2289 H 1 UNK 0.0622
45 H19 0.6122 -2.6482 -1.0643 H 1 UNK 0.0622
46 H20 4.9221 2.3769 0.7201 H 1 UNK 0.0654
47 H21 5.0403 -2.1882 0.8630 H 1 UNK 0.0654
48 H22 1.7295 4.5424 -0.9419 H 1 UNK 0.0618
49 H23 1.9648 -4.6157 -0.6515 H 1 UNK 0.0618
50 H24 3.9473 4.4909 0.0381 H 1 UNK 0.0619
51 H25 4.1766 -4.3883 0.3168 H 1 UNK 0.0619
@<TRIPOS>BOND
1 1 9 1
2 1 13 1
3 2 16 1
4 2 17 1
5 3 13 2
6 4 5 1
7 4 6 1
8 4 7 1
9 4 8 1
10 5 9 1
11 6 10 1
12 7 11 1
13 12 13 1
14 12 14 1
15 12 15 1
16 14 16 ar
17 14 18 ar
18 15 17 ar
19 15 19 ar
20 16 20 ar
21 17 21 ar
22 18 22 ar
23 19 23 ar
24 20 24 ar
25 21 25 ar
26 22 24 ar
27 23 25 ar
28 5 26 1
29 5 27 1
30 6 28 1
31 6 29 1
32 7 30 1
33 7 31 1
34 8 32 1
35 8 33 1
36 8 34 1
37 9 35 1
38 9 36 1
39 10 37 1
40 10 38 1
41 10 39 1
42 11 40 1
43 11 41 1
44 11 42 1
45 12 43 1
46 18 44 1
47 19 45 1
48 20 46 1
49 21 47 1
50 22 48 1
51 23 49 1
52 24 50 1
53 25 51 1
@<TRIPOS>MOLECULE
FDBD00796
80 85 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -4.3250 1.6256 -0.7577 N.4 1 UNK 0.2477
2 N1 4.3188 1.6750 0.7415 N.4 1 UNK 0.2477
3 C -4.5842 0.4600 0.1287 C.3 1 UNK 0.0333
4 C1 4.5909 0.4578 -0.1540 C.3 1 UNK 0.0333
5 C2 -2.8877 1.5914 -1.2923 C.3 1 UNK -0.0297
6 C3 2.9293 1.6498 1.2584 C.3 1 UNK -0.0297
7 C4 -1.9192 1.6014 -0.1190 C.3 1 UNK -0.0124
8 C5 1.9612 1.6399 0.0848 C.3 1 UNK -0.0124
9 C6 -5.9942 0.4368 0.6917 C.ar 1 UNK 0.0126
10 C7 -4.5184 -0.8718 -0.5978 C.ar 1 UNK 0.0126
11 C8 6.0138 0.4083 -0.6821 C.ar 1 UNK 0.0126
12 C9 4.4882 -0.8649 0.5846 C.ar 1 UNK 0.0126
13 C10 -0.4691 1.6145 -0.6044 C.3 1 UNK -0.0481
14 C11 0.5108 1.6605 0.5693 C.3 1 UNK -0.0481
15 C12 -4.5211 2.9415 0.0057 C.3 1 UNK -0.0406
16 C13 -5.2827 1.6191 -1.9559 C.3 1 UNK -0.0406
17 C14 4.5700 2.9422 -0.0883 C.3 1 UNK -0.0406
18 C15 5.3317 1.6530 1.8952 C.3 1 UNK -0.0406
19 C16 -6.6492 -0.7613 0.3273 C.ar 1 UNK -0.0086
20 C17 -5.7428 -1.5649 -0.4649 C.ar 1 UNK -0.0086
21 C18 6.6422 -0.7950 -0.2891 C.ar 1 UNK -0.0086
22 C19 5.7053 -1.5770 0.4891 C.ar 1 UNK -0.0086
23 C20 -6.6323 1.4052 1.4489 C.ar 1 UNK -0.0523
24 C21 -3.4636 -1.4047 -1.3202 C.ar 1 UNK -0.0523
25 C22 6.6842 1.3591 -1.4337 C.ar 1 UNK -0.0523
26 C23 3.4084 -1.3748 1.2865 C.ar 1 UNK -0.0523
27 C24 -7.9532 -1.0013 0.7285 C.ar 1 UNK -0.0536
28 C25 -5.9162 -2.8075 -1.0523 C.ar 1 UNK -0.0536
29 C26 7.9520 -1.0580 -0.6557 C.ar 1 UNK -0.0536
30 C27 5.8462 -2.8154 1.0937 C.ar 1 UNK -0.0536
31 C28 -7.9464 1.1626 1.8531 C.ar 1 UNK -0.0613
32 C29 -3.6388 -2.6569 -1.9119 C.ar 1 UNK -0.0613
33 C30 8.0041 1.0934 -1.8030 C.ar 1 UNK -0.0613
34 C31 3.5510 -2.6229 1.8957 C.ar 1 UNK -0.0613
35 C32 -8.6001 -0.0291 1.4972 C.ar 1 UNK -0.0612
36 C33 -4.8528 -3.3518 -1.7787 C.ar 1 UNK -0.0612
37 C34 8.6315 -0.1036 -1.4186 C.ar 1 UNK -0.0612
38 C35 4.7576 -3.3363 1.7995 C.ar 1 UNK -0.0612
39 H -3.8282 0.5754 0.8770 H 1 UNK 0.0958
40 H1 3.8549 0.5758 -0.9216 H 1 UNK 0.0958
41 H2 -2.7139 2.4494 -1.9076 H 1 UNK 0.0815
42 H3 -2.7405 0.7051 -1.8734 H 1 UNK 0.0815
43 H4 2.7549 2.5177 1.8594 H 1 UNK 0.0815
44 H5 2.7823 0.7732 1.8541 H 1 UNK 0.0815
45 H6 -2.0811 0.7267 0.4756 H 1 UNK 0.0317
46 H7 -2.0930 2.4852 0.4585 H 1 UNK 0.0317
47 H8 2.1237 0.7555 -0.4951 H 1 UNK 0.0317
48 H9 2.1349 2.5141 -0.5072 H 1 UNK 0.0317
49 H10 -0.3157 2.4760 -1.2202 H 1 UNK 0.0267
50 H11 -0.2906 0.7162 -1.1577 H 1 UNK 0.0267
51 H12 0.3430 2.5573 1.1283 H 1 UNK 0.0267
52 H13 0.3468 0.7971 1.1796 H 1 UNK 0.0267
53 H14 -3.8612 2.9672 0.8476 H 1 UNK 0.0778
54 H15 -5.5338 3.0100 0.3442 H 1 UNK 0.0778
55 H16 -4.3051 3.7653 -0.6421 H 1 UNK 0.0778
56 H17 -5.1623 0.7079 -2.5037 H 1 UNK 0.0778
57 H18 -5.0625 2.4501 -2.5930 H 1 UNK 0.0778
58 H19 -6.2913 1.6948 -1.6068 H 1 UNK 0.0778
59 H20 3.8746 2.9803 -0.9006 H 1 UNK 0.0778
60 H21 5.5680 2.9241 -0.4738 H 1 UNK 0.0778
61 H22 4.4425 3.8053 0.5312 H 1 UNK 0.0778
62 H23 5.1764 0.7769 2.4895 H 1 UNK 0.0778
63 H24 5.1995 2.5240 2.5025 H 1 UNK 0.0778
64 H25 6.3250 1.6428 1.4976 H 1 UNK 0.0778
65 H26 -6.1504 2.2806 1.7068 H 1 UNK 0.0623
66 H27 -2.5739 -0.8909 -1.4182 H 1 UNK 0.0623
67 H28 6.2215 2.2384 -1.7126 H 1 UNK 0.0623
68 H29 2.5241 -0.8474 1.3571 H 1 UNK 0.0623
69 H30 -8.4349 -1.8756 0.4666 H 1 UNK 0.0624
70 H31 -6.8077 -3.3184 -0.9561 H 1 UNK 0.0624
71 H32 8.4144 -1.9362 -0.3728 H 1 UNK 0.0624
72 H33 6.7322 -3.3401 1.0249 H 1 UNK 0.0624
73 H34 -8.4436 1.8671 2.4201 H 1 UNK 0.0618
74 H35 -2.8675 -3.0772 -2.4536 H 1 UNK 0.0618
75 H36 8.5252 1.7845 -2.3651 H 1 UNK 0.0618
76 H37 2.7608 -3.0262 2.4229 H 1 UNK 0.0618
77 H38 -9.5713 -0.1890 1.8075 H 1 UNK 0.0618
78 H39 -4.9610 -4.2768 -2.2233 H 1 UNK 0.0618
79 H40 9.6075 -0.2807 -1.7034 H 1 UNK 0.0618
80 H41 4.8415 -4.2579 2.2563 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 1
2 1 5 1
3 1 15 1
4 1 16 1
5 2 4 1
6 2 6 1
7 2 17 1
8 2 18 1
9 3 9 1
10 3 10 1
11 4 11 1
12 4 12 1
13 5 7 1
14 6 8 1
15 7 13 1
16 8 14 1
17 9 19 ar
18 9 23 ar
19 10 20 ar
20 10 24 ar
21 11 21 ar
22 11 25 ar
23 12 22 ar
24 12 26 ar
25 13 14 1
26 19 20 1
27 19 27 ar
28 20 28 ar
29 21 22 1
30 21 29 ar
31 22 30 ar
32 23 31 ar
33 24 32 ar
34 25 33 ar
35 26 34 ar
36 27 35 ar
37 28 36 ar
38 29 37 ar
39 30 38 ar
40 31 35 ar
41 32 36 ar
42 33 37 ar
43 34 38 ar
44 3 39 1
45 4 40 1
46 5 41 1
47 5 42 1
48 6 43 1
49 6 44 1
50 7 45 1
51 7 46 1
52 8 47 1
53 8 48 1
54 13 49 1
55 13 50 1
56 14 51 1
57 14 52 1
58 15 53 1
59 15 54 1
60 15 55 1
61 16 56 1
62 16 57 1
63 16 58 1
64 17 59 1
65 17 60 1
66 17 61 1
67 18 62 1
68 18 63 1
69 18 64 1
70 23 65 1
71 24 66 1
72 25 67 1
73 26 68 1
74 27 69 1
75 28 70 1
76 29 71 1
77 30 72 1
78 31 73 1
79 32 74 1
80 33 75 1
81 34 76 1
82 35 77 1
83 36 78 1
84 37 79 1
85 38 80 1
@<TRIPOS>MOLECULE
FDBD00797
51 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.7412 -0.3871 -1.9675 O.3 1 UNK -0.3835
2 N -2.6403 -0.5635 0.1240 N.4 1 UNK 0.2353
3 C 1.7363 -1.3745 0.1699 C.3 1 UNK -0.0078
4 C1 1.1326 -0.2612 -0.6679 C.3 1 UNK 0.0985
5 C2 1.4407 -2.7674 -0.3775 C.3 1 UNK -0.0473
6 C3 3.2613 -1.3509 0.1927 C.3 1 UNK -0.0473
7 C4 2.4768 -3.6598 0.2991 C.3 1 UNK -0.0527
8 C5 3.6436 -2.7457 0.6770 C.3 1 UNK -0.0527
9 C6 -0.3926 -0.4761 -0.8552 C.3 1 UNK 0.0208
10 C7 -1.2251 -0.3474 0.4235 C.3 1 UNK -0.0289
11 C8 1.4461 1.1519 -0.1820 C.ar 1 UNK -0.0157
12 C9 -3.1243 0.4458 -0.8282 C.3 1 UNK -0.0319
13 C10 -3.4349 -0.5516 1.3604 C.3 1 UNK -0.0319
14 C11 -4.5906 0.2046 -1.1904 C.3 1 UNK -0.0123
15 C12 -4.9113 -0.8252 1.0699 C.3 1 UNK -0.0123
16 C13 -5.4697 0.1652 0.0544 C.3 1 UNK -0.0434
17 C14 1.6449 1.3600 1.1652 C.ar 1 UNK -0.0558
18 C15 1.5188 2.1696 -1.1076 C.ar 1 UNK -0.0558
19 C16 1.9309 2.6511 1.6092 C.ar 1 UNK -0.0614
20 C17 1.8048 3.4606 -0.6636 C.ar 1 UNK -0.0614
21 C18 2.0108 3.7013 0.6948 C.ar 1 UNK -0.0617
22 H 1.5689 -1.2739 -2.3207 H 1 UNK 0.2106
23 H1 -2.7466 -1.4808 -0.3093 H 1 UNK 0.2033
24 H2 1.2984 -1.1982 1.1301 H 1 UNK 0.0332
25 H3 1.5561 -2.7901 -1.4410 H 1 UNK 0.0269
26 H4 0.4368 -3.0816 -0.1814 H 1 UNK 0.0269
27 H5 3.6202 -0.6021 0.8675 H 1 UNK 0.0269
28 H6 3.6843 -1.1155 -0.7616 H 1 UNK 0.0269
29 H7 2.8062 -4.4228 -0.3748 H 1 UNK 0.0265
30 H8 2.0692 -4.1485 1.1593 H 1 UNK 0.0265
31 H9 3.7863 -2.7446 1.7374 H 1 UNK 0.0265
32 H10 4.5593 -3.0765 0.2333 H 1 UNK 0.0265
33 H11 -0.5433 -1.4582 -1.2522 H 1 UNK 0.0348
34 H12 -0.7265 0.3019 -1.5095 H 1 UNK 0.0348
35 H13 -0.8980 -1.0775 1.1341 H 1 UNK 0.0815
36 H14 -1.0980 0.6352 0.8274 H 1 UNK 0.0815
37 H15 -2.5324 0.3984 -1.7183 H 1 UNK 0.0814
38 H16 -3.0417 1.4100 -0.3718 H 1 UNK 0.0814
39 H17 -3.3424 0.4074 1.8258 H 1 UNK 0.0814
40 H18 -3.0680 -1.3210 2.0071 H 1 UNK 0.0814
41 H19 -4.6733 -0.7298 -1.7051 H 1 UNK 0.0317
42 H20 -4.9217 1.0100 -1.8121 H 1 UNK 0.0317
43 H21 -5.4669 -0.7411 1.9804 H 1 UNK 0.0317
44 H22 -4.9980 -1.8109 0.6627 H 1 UNK 0.0317
45 H23 -6.4590 -0.1340 -0.2223 H 1 UNK 0.0269
46 H24 -5.4895 1.1398 0.4956 H 1 UNK 0.0269
47 H25 1.5834 0.5757 1.8332 H 1 UNK 0.0621
48 H26 1.3646 1.9805 -2.1103 H 1 UNK 0.0621
49 H27 2.0834 2.8292 2.6142 H 1 UNK 0.0618
50 H28 1.8640 4.2377 -1.3401 H 1 UNK 0.0618
51 H29 2.2223 4.6565 1.0233 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 4 1
2 2 10 1
3 2 12 1
4 2 13 1
5 3 4 1
6 3 5 1
7 3 6 1
8 4 9 1
9 4 11 1
10 5 7 1
11 6 8 1
12 7 8 1
13 9 10 1
14 11 17 ar
15 11 18 ar
16 12 14 1
17 13 15 1
18 14 16 1
19 15 16 1
20 17 19 ar
21 18 20 ar
22 19 21 ar
23 20 21 ar
24 1 22 1
25 2 23 1
26 3 24 1
27 5 25 1
28 5 26 1
29 6 27 1
30 6 28 1
31 7 29 1
32 7 30 1
33 8 31 1
34 8 32 1
35 9 33 1
36 9 34 1
37 10 35 1
38 10 36 1
39 12 37 1
40 12 38 1
41 13 39 1
42 13 40 1
43 14 41 1
44 14 42 1
45 15 43 1
46 15 44 1
47 16 45 1
48 16 46 1
49 17 47 1
50 18 48 1
51 19 49 1
52 20 50 1
53 21 51 1
@<TRIPOS>MOLECULE
FDBD00798
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.6938 -0.0724 0.9459 O.3 1 UNK -0.3144
2 O1 3.1643 2.2717 0.4855 O.3 1 UNK -0.3925
3 O2 -1.6610 -2.3653 0.4377 O.2 1 UNK -0.1731
4 N -0.4879 -0.3975 0.1620 N.am 1 UNK -0.0704
5 N1 -2.8950 -0.4961 0.0704 N.am 1 UNK 0.0924
6 N2 -4.1535 1.4226 -0.3081 N.pl3 1 UNK -0.2478
7 C 0.8000 -1.0051 0.3218 C.3 1 UNK 0.2662
8 C1 1.4305 -1.4064 -0.9977 C.3 1 UNK 0.0393
9 C2 2.9024 -1.2949 -0.6865 C.3 1 UNK -0.0157
10 C3 2.9551 -0.1025 0.2556 C.3 1 UNK 0.0886
11 C4 3.1379 1.2235 -0.4706 C.3 1 UNK 0.0706
12 C5 -0.5534 0.9665 -0.0704 C.2 1 UNK 0.1813
13 C6 -1.6858 -1.1501 0.2340 C.2 1 UNK 0.6204
14 C7 -1.7059 1.6138 -0.2316 C.2 1 UNK 0.0901
15 C8 -2.9414 0.7920 -0.1481 C.2 1 UNK 0.3160
16 H 3.2805 3.1208 0.0312 H 1 UNK 0.2095
17 H1 -4.9887 0.9038 -0.2578 H 1 UNK 0.2883
18 H2 -4.1857 2.3927 -0.4729 H 1 UNK 0.2883
19 H3 0.6482 -1.8829 0.9145 H 1 UNK 0.1409
20 H4 1.1472 -0.7378 -1.7836 H 1 UNK 0.0357
21 H5 1.1337 -2.3752 -1.3416 H 1 UNK 0.0357
22 H6 3.4716 -1.1112 -1.5737 H 1 UNK 0.0294
23 H7 3.3163 -2.1873 -0.2657 H 1 UNK 0.0294
24 H8 3.7945 -0.2165 0.9093 H 1 UNK 0.0621
25 H9 4.0589 1.2108 -1.0151 H 1 UNK 0.0583
26 H10 2.3291 1.3768 -1.1542 H 1 UNK 0.0583
27 H11 0.3268 1.5029 -0.1207 H 1 UNK 0.1375
28 H12 -1.7393 2.6306 -0.4050 H 1 UNK 0.0757
@<TRIPOS>BOND
1 1 7 1
2 1 10 1
3 2 11 1
4 3 13 2
5 4 7 1
6 4 12 1
7 4 13 am
8 5 13 1
9 5 15 2
10 6 15 1
11 7 8 1
12 8 9 1
13 9 10 1
14 10 11 1
15 12 14 2
16 14 15 1
17 2 16 1
18 6 17 1
19 6 18 1
20 7 19 1
21 8 20 1
22 8 21 1
23 9 22 1
24 9 23 1
25 10 24 1
26 11 25 1
27 11 26 1
28 12 27 1
29 14 28 1
@<TRIPOS>MOLECULE
FDBD00799
92 93 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 11.2556 16.4643 -0.0642 O.3 1 UNK -0.4114
2 O1 3.4237 0.6527 0.0899 O.3 1 UNK -0.4114
3 O2 12.2246 14.6923 0.9209 O.2 1 UNK -0.2258
4 O3 2.3919 2.3732 -0.9201 O.2 1 UNK -0.2258
5 N 14.0893 20.3633 0.1089 N.pl3 1 UNK -0.3895
6 N1 0.5997 -3.2547 -0.0931 N.pl3 1 UNK -0.3895
7 N2 9.9755 14.7452 0.6531 N.am 1 UNK -0.2702
8 N3 4.6458 2.3864 -0.6926 N.am 1 UNK -0.2702
9 C 7.5663 9.0388 0.4881 C.3 1 UNK -0.0531
10 C1 7.0769 8.0553 -0.5905 C.3 1 UNK -0.0531
11 C2 8.3608 10.1760 -0.1794 C.3 1 UNK -0.0530
12 C3 6.2538 6.9368 0.0742 C.3 1 UNK -0.0530
13 C4 8.8046 11.1863 0.8940 C.3 1 UNK -0.0516
14 C5 5.8104 5.9223 -0.9953 C.3 1 UNK -0.0516
15 C6 9.4907 12.3868 0.2169 C.3 1 UNK -0.0371
16 C7 5.0602 4.7625 -0.3158 C.3 1 UNK -0.0371
17 C8 9.8217 13.4467 1.2834 C.3 1 UNK 0.0175
18 C9 4.7538 3.6716 -1.3583 C.3 1 UNK 0.0175
19 C10 13.9076 19.0480 -0.1794 C.ar 1 UNK 0.0187
20 C11 0.7899 -1.9492 0.2310 C.ar 1 UNK 0.0187
21 C12 14.4857 21.0679 -1.0970 C.3 1 UNK -0.0147
22 C13 15.1527 20.4982 1.0882 C.3 1 UNK -0.0147
23 C14 12.8859 20.9856 0.6383 C.3 1 UNK -0.0147
24 C15 0.2210 -3.9961 1.0965 C.3 1 UNK -0.0147
25 C16 -0.4805 -3.3571 -1.0580 C.3 1 UNK -0.0147
26 C17 1.7918 -3.8639 -0.6615 C.3 1 UNK -0.0147
27 C18 12.6754 18.4145 0.0204 C.ar 1 UNK 0.0006
28 C19 2.0123 -1.3048 0.0039 C.ar 1 UNK 0.0006
29 C20 14.9699 18.2928 -0.6903 C.ar 1 UNK -0.0417
30 C21 -0.2533 -1.2144 0.8064 C.ar 1 UNK -0.0417
31 C22 12.5003 17.0607 -0.2755 C.ar 1 UNK 0.1349
32 C23 2.1922 0.0415 0.3314 C.ar 1 UNK 0.1349
33 C24 11.2182 15.2621 0.5271 C.2 1 UNK 0.4079
34 C25 3.4201 1.8404 -0.5310 C.2 1 UNK 0.4079
35 C26 8.8320 15.4932 0.1582 C.3 1 UNK 0.0063
36 C27 5.8171 1.6854 -0.1942 C.3 1 UNK 0.0063
37 C28 14.8067 16.9396 -0.9964 C.ar 1 UNK -0.0566
38 C29 -0.0836 0.1303 1.1456 C.ar 1 UNK -0.0566
39 C30 13.5708 16.3229 -0.7903 C.ar 1 UNK -0.0191
40 C31 1.1402 0.7593 0.9074 C.ar 1 UNK -0.0191
41 H 8.1963 8.5229 1.1822 H 1 UNK 0.0265
42 H1 6.7247 9.4477 1.0072 H 1 UNK 0.0265
43 H2 7.9194 7.6282 -1.0931 H 1 UNK 0.0265
44 H3 6.4668 8.5757 -1.2989 H 1 UNK 0.0265
45 H4 7.7421 10.6689 -0.8999 H 1 UNK 0.0265
46 H5 9.2223 9.7717 -0.6684 H 1 UNK 0.0265
47 H6 5.3907 7.3601 0.5441 H 1 UNK 0.0265
48 H7 6.8529 6.4415 0.8095 H 1 UNK 0.0265
49 H8 9.4917 10.7148 1.5651 H 1 UNK 0.0266
50 H9 7.9490 11.5257 1.4396 H 1 UNK 0.0266
51 H10 6.6705 5.5416 -1.5053 H 1 UNK 0.0266
52 H11 5.1645 6.4032 -1.6999 H 1 UNK 0.0266
53 H12 8.8341 12.8084 -0.5152 H 1 UNK 0.0280
54 H13 10.3917 12.0638 -0.2614 H 1 UNK 0.0280
55 H14 4.1440 5.1254 0.1010 H 1 UNK 0.0280
56 H15 5.6674 4.3518 0.4636 H 1 UNK 0.0280
57 H16 9.0276 13.4908 1.9992 H 1 UNK 0.0465
58 H17 10.7345 13.1814 1.7746 H 1 UNK 0.0465
59 H18 3.8311 3.8973 -1.8508 H 1 UNK 0.0465
60 H19 5.5425 3.6353 -2.0804 H 1 UNK 0.0465
61 H20 15.3710 20.6197 -1.4973 H 1 UNK 0.0413
62 H21 14.6798 22.0938 -0.8632 H 1 UNK 0.0413
63 H22 13.6984 21.0095 -1.8193 H 1 UNK 0.0413
64 H23 16.0449 20.0439 0.7107 H 1 UNK 0.0413
65 H24 14.8635 20.0144 1.9977 H 1 UNK 0.0413
66 H25 15.3334 21.5356 1.2779 H 1 UNK 0.0413
67 H26 12.0934 20.8931 -0.0746 H 1 UNK 0.0413
68 H27 13.0745 22.0213 0.8295 H 1 UNK 0.0413
69 H28 12.6046 20.5002 1.5494 H 1 UNK 0.0413
70 H29 -0.6559 -3.5582 1.5256 H 1 UNK 0.0413
71 H30 1.0204 -3.9630 1.8070 H 1 UNK 0.0413
72 H31 0.0194 -5.0135 0.8336 H 1 UNK 0.0413
73 H32 -1.3648 -2.9121 -0.6520 H 1 UNK 0.0413
74 H33 -0.6676 -4.3878 -1.2758 H 1 UNK 0.0413
75 H34 -0.2050 -2.8468 -1.9572 H 1 UNK 0.0413
76 H35 2.5966 -3.7952 0.0402 H 1 UNK 0.0413
77 H36 2.0592 -3.3518 -1.5622 H 1 UNK 0.0413
78 H37 1.5966 -4.8928 -0.8807 H 1 UNK 0.0413
79 H38 11.8813 18.9580 0.3934 H 1 UNK 0.0672
80 H39 2.7943 -1.8338 -0.4128 H 1 UNK 0.0672
81 H40 15.8864 18.7420 -0.8429 H 1 UNK 0.0636
82 H41 -1.1611 -1.6726 0.9827 H 1 UNK 0.0636
83 H42 7.9361 14.9373 0.3405 H 1 UNK 0.0430
84 H43 8.9417 15.6581 -0.8933 H 1 UNK 0.0430
85 H44 8.7763 16.4350 0.6630 H 1 UNK 0.0430
86 H45 6.6942 2.2597 -0.4079 H 1 UNK 0.0430
87 H46 5.8911 0.7305 -0.6712 H 1 UNK 0.0430
88 H47 5.7284 1.5498 0.8635 H 1 UNK 0.0430
89 H48 15.5985 16.3963 -1.3744 H 1 UNK 0.0619
90 H49 -0.8615 0.6579 1.5716 H 1 UNK 0.0619
91 H50 13.4477 15.3238 -1.0177 H 1 UNK 0.0654
92 H51 1.2677 1.7527 1.1563 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 31 1
2 33 1 1
3 32 2 1
4 2 34 1
5 33 3 2
6 34 4 2
7 19 5 1
8 5 21 1
9 5 22 1
10 5 23 1
11 20 6 1
12 6 24 1
13 6 25 1
14 6 26 1
15 17 7 1
16 7 33 am
17 7 35 1
18 8 18 1
19 34 8 am
20 8 36 1
21 10 9 1
22 9 11 1
23 12 10 1
24 11 13 1
25 14 12 1
26 13 15 1
27 16 14 1
28 15 17 1
29 18 16 1
30 27 19 ar
31 19 29 ar
32 28 20 ar
33 20 30 ar
34 31 27 ar
35 28 32 ar
36 29 37 ar
37 30 38 ar
38 31 39 ar
39 32 40 ar
40 37 39 ar
41 38 40 ar
42 9 41 1
43 9 42 1
44 10 43 1
45 10 44 1
46 11 45 1
47 11 46 1
48 12 47 1
49 12 48 1
50 13 49 1
51 13 50 1
52 14 51 1
53 14 52 1
54 15 53 1
55 15 54 1
56 16 55 1
57 16 56 1
58 17 57 1
59 17 58 1
60 18 59 1
61 18 60 1
62 21 61 1
63 21 62 1
64 21 63 1
65 22 64 1
66 22 65 1
67 22 66 1
68 23 67 1
69 23 68 1
70 23 69 1
71 24 70 1
72 24 71 1
73 24 72 1
74 25 73 1
75 25 74 1
76 25 75 1
77 26 76 1
78 26 77 1
79 26 78 1
80 27 79 1
81 28 80 1
82 29 81 1
83 30 82 1
84 35 83 1
85 35 84 1
86 35 85 1
87 36 86 1
88 36 87 1
89 36 88 1
90 37 89 1
91 38 90 1
92 39 91 1
93 40 92 1
@<TRIPOS>MOLECULE
FDBD00800
20 20 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.2333 0.5540 0.7792 O.3 1 UNK -0.4254
2 O1 -0.6952 -2.7148 -0.7502 O.co2 1 UNK -0.5445
3 O2 0.7958 -2.1843 0.8685 O.co2 1 UNK -0.5445
4 O3 1.7813 0.8105 -1.4821 O.2 1 UNK -0.2507
5 C -0.0857 0.6088 0.4403 C.ar 1 UNK 0.1404
6 C1 -0.7927 -0.5515 0.1244 C.ar 1 UNK 0.0397
7 C2 -0.7288 1.8464 0.4133 C.ar 1 UNK -0.0186
8 C3 -2.1426 -0.4741 -0.2184 C.ar 1 UNK -0.0494
9 C4 -2.0787 1.9238 0.0706 C.ar 1 UNK -0.0582
10 C5 -2.7855 0.7636 -0.2453 C.ar 1 UNK -0.0609
11 C6 -0.1409 -1.8536 0.1477 C.2 1 UNK 0.0752
12 C7 2.1094 0.6715 -0.3113 C.2 1 UNK 0.3092
13 C8 3.5305 0.5996 0.1635 C.3 1 UNK 0.0336
14 H -0.2058 2.7048 0.6469 H 1 UNK 0.0654
15 H1 -2.6657 -1.3325 -0.4521 H 1 UNK 0.0625
16 H2 -2.5544 2.8394 0.0508 H 1 UNK 0.0619
17 H3 -3.7842 0.8208 -0.4990 H 1 UNK 0.0618
18 H4 3.5457 0.4768 1.2263 H 1 UNK 0.0342
19 H5 4.0402 1.5032 -0.0985 H 1 UNK 0.0342
20 H6 4.0193 -0.2325 -0.2987 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 5 1
2 1 12 1
3 2 11 ar
4 3 11 ar
5 4 12 2
6 5 6 ar
7 5 7 ar
8 6 8 ar
9 6 11 1
10 7 9 ar
11 8 10 ar
12 9 10 ar
13 12 13 1
14 7 14 1
15 8 15 1
16 9 16 1
17 10 17 1
18 13 18 1
19 13 19 1
20 13 20 1
@<TRIPOS>MOLECULE
FDBD00801
37 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.0219 1.1064 1.3757 O.3 1 UNK -0.5606
2 O1 -0.0102 -0.8277 -1.7430 O.2 1 UNK -0.2864
3 O2 -0.1590 2.3171 1.8639 O.3 1 UNK -0.7555
4 C 1.4622 1.2152 -0.1005 C.3 1 UNK 0.0196
5 C1 1.6687 1.9062 -1.4639 C.3 1 UNK -0.0447
6 C2 0.0305 0.7788 0.0569 C.2 1 UNK 0.0824
7 C3 2.4093 0.0534 0.1385 C.ar 1 UNK -0.0396
8 C4 -0.5945 -0.1459 -0.6969 C.2 1 UNK 0.2054
9 C5 -1.9932 -0.5013 -0.4457 C.ar 1 UNK 0.1174
10 C6 0.7130 3.0722 -1.6904 C.3 1 UNK -0.0644
11 C7 -0.6980 1.4659 1.1630 C.2 1 UNK 0.1812
12 C8 2.0093 -1.0207 0.9334 C.ar 1 UNK -0.0580
13 C9 3.6800 0.0602 -0.4368 C.ar 1 UNK -0.0580
14 C10 -2.6676 0.1383 0.5884 C.ar 1 UNK 0.2745
15 C11 -2.6953 -1.4564 -1.1935 C.ar 1 UNK -0.0422
16 C12 2.8799 -2.0881 1.1531 C.ar 1 UNK -0.0615
17 C13 4.5507 -1.0072 -0.2171 C.ar 1 UNK -0.0615
18 C14 -4.0001 -0.1420 0.8943 C.ar 1 UNK 0.0347
19 C15 4.1507 -2.0813 0.5779 C.ar 1 UNK -0.0617
20 C16 -4.0315 -1.7499 -0.9001 C.ar 1 UNK -0.0605
21 C17 -4.6829 -1.0933 0.1429 C.ar 1 UNK -0.0531
22 H -2.4998 1.5224 2.0660 H 1 UNK 0.5623
23 H1 1.6946 1.9450 0.6467 H 1 UNK 0.0401
24 H2 1.5159 1.1844 -2.2388 H 1 UNK 0.0272
25 H3 2.6635 2.3001 -1.4762 H 1 UNK 0.0272
26 H4 -0.2951 2.7135 -1.6842 H 1 UNK 0.0230
27 H5 0.9237 3.5277 -2.6354 H 1 UNK 0.0230
28 H6 0.8396 3.7938 -0.9105 H 1 UNK 0.0230
29 H7 1.0692 -1.0257 1.3590 H 1 UNK 0.0620
30 H8 3.9759 0.8549 -1.0249 H 1 UNK 0.0620
31 H9 -2.2222 -1.9479 -1.9679 H 1 UNK 0.0628
32 H10 2.5839 -2.8828 1.7412 H 1 UNK 0.0618
33 H11 5.4908 -1.0022 -0.6427 H 1 UNK 0.0618
34 H12 -4.4731 0.3502 1.6682 H 1 UNK 0.0709
35 H13 4.7949 -2.8709 0.7405 H 1 UNK 0.0618
36 H14 -4.5370 -2.4555 -1.4583 H 1 UNK 0.0618
37 H15 -5.6684 -1.3121 0.3570 H 1 UNK 0.0620
@<TRIPOS>BOND
1 1 11 1
2 1 14 1
3 2 8 2
4 3 11 0
5 4 5 1
6 4 6 1
7 4 7 1
8 5 10 1
9 6 8 1
10 6 11 2
11 7 12 ar
12 7 13 ar
13 8 9 1
14 9 14 ar
15 9 15 ar
16 12 16 ar
17 13 17 ar
18 14 18 ar
19 15 20 ar
20 16 19 ar
21 17 19 ar
22 18 21 ar
23 20 21 ar
24 1 22 1
25 4 23 1
26 5 24 1
27 5 25 1
28 10 26 1
29 10 27 1
30 10 28 1
31 12 29 1
32 13 30 1
33 15 31 1
34 16 32 1
35 17 33 1
36 18 34 1
37 19 35 1
38 20 36 1
39 21 37 1
@<TRIPOS>MOLECULE
FDBD00802
88 91 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -7.4439 -0.0369 -1.3479 S.O 1 UNK 0.0222
2 F -12.7341 -0.9439 -0.5938 F 1 UNK -0.1958
3 F1 -12.6977 1.2330 -0.7058 F 1 UNK -0.1958
4 F2 -13.4187 1.3808 1.9591 F 1 UNK -0.1650
5 F3 -13.4586 -0.7986 2.0666 F 1 UNK -0.1650
6 F4 -14.8029 0.2517 0.7069 F 1 UNK -0.1650
7 O 8.6827 4.9673 0.7221 O.3 1 UNK -0.3912
8 O1 7.2275 -5.8909 0.1171 O.3 1 UNK -0.5068
9 O2 -7.5641 -1.4108 -1.9306 O.2 1 UNK -0.2572
10 C 6.6696 2.0281 -0.0591 C.3 1 UNK -0.0296
11 C1 8.0076 2.6105 0.4434 C.3 1 UNK -0.0030
12 C2 6.7771 0.5386 -0.3957 C.3 1 UNK -0.0277
13 C3 7.1554 -0.2362 0.9040 C.3 1 UNK -0.0122
14 C4 8.3865 1.8833 1.7395 C.3 1 UNK -0.0445
15 C5 7.5840 4.0818 0.6237 C.3 1 UNK 0.0609
16 C6 6.2402 3.0117 -1.1435 C.3 1 UNK -0.0470
17 C7 5.5175 -0.0562 -1.0575 C.3 1 UNK -0.0334
18 C8 8.4414 0.3552 1.5460 C.3 1 UNK -0.0453
19 C9 6.7219 4.3767 -0.6190 C.3 1 UNK -0.0261
20 C10 9.1838 2.5103 -0.5613 C.3 1 UNK -0.0569
21 C11 7.1984 -1.7432 0.6671 C.ar 1 UNK -0.0406
22 C12 5.8307 -1.4982 -1.4856 C.3 1 UNK -0.0242
23 C13 4.2485 0.0026 -0.1993 C.3 1 UNK -0.0496
24 C14 6.5383 -2.3242 -0.4374 C.ar 1 UNK -0.0402
25 C15 2.9975 -0.0068 -1.0708 C.3 1 UNK -0.0528
26 C16 7.8196 -2.5994 1.5945 C.ar 1 UNK -0.0546
27 C17 6.5688 -3.7188 -0.6167 C.ar 1 UNK -0.0167
28 C18 1.7358 0.0819 -0.2099 C.3 1 UNK -0.0530
29 C19 7.8326 -3.9835 1.4102 C.ar 1 UNK -0.0199
30 C20 7.2124 -4.5434 0.3013 C.ar 1 UNK 0.1171
31 C21 0.4377 -0.0119 -1.0179 C.3 1 UNK -0.0531
32 C22 -0.8589 0.0158 -0.2014 C.3 1 UNK -0.0531
33 C23 -2.1190 -0.1037 -1.0621 C.3 1 UNK -0.0530
34 C24 -3.4143 -0.0881 -0.2427 C.3 1 UNK -0.0522
35 C25 -4.6779 -0.1242 -1.1103 C.3 1 UNK -0.0417
36 C26 -5.9624 -0.0290 -0.2932 C.3 1 UNK 0.0234
37 C27 -8.6259 0.0866 0.0147 C.3 1 UNK 0.0236
38 C28 -10.0685 0.1102 -0.4787 C.3 1 UNK -0.0360
39 C29 -11.0910 0.1856 0.6626 C.3 1 UNK 0.0206
40 C30 -12.5211 0.1815 0.1342 C.3 1 UNK 0.3416
41 C31 -13.5567 0.2546 1.2277 C.3 1 UNK 0.4538
42 H 9.2011 4.7526 1.5133 H 1 UNK 0.2098
43 H1 6.8082 -6.2661 -0.6321 H 1 UNK 0.2921
44 H2 5.8844 1.9694 0.6654 H 1 UNK 0.0310
45 H3 7.5419 0.4311 -1.1363 H 1 UNK 0.0312
46 H4 6.3819 -0.0971 1.6301 H 1 UNK 0.0352
47 H5 7.6582 2.1111 2.4896 H 1 UNK 0.0272
48 H6 9.3601 2.2155 2.0338 H 1 UNK 0.0272
49 H7 7.0549 4.2291 1.5420 H 1 UNK 0.0599
50 H8 5.1771 3.0043 -1.2646 H 1 UNK 0.0269
51 H9 6.6484 2.7714 -2.1029 H 1 UNK 0.0269
52 H10 5.2877 0.5568 -1.9038 H 1 UNK 0.0307
53 H11 9.2727 0.1238 0.9133 H 1 UNK 0.0271
54 H12 8.5366 -0.0814 2.5182 H 1 UNK 0.0271
55 H13 7.3050 4.8755 -1.3647 H 1 UNK 0.0290
56 H14 5.8970 5.0143 -0.3781 H 1 UNK 0.0290
57 H15 9.4676 1.4851 -0.6771 H 1 UNK 0.0236
58 H16 10.0168 3.0715 -0.1924 H 1 UNK 0.0236
59 H17 8.8789 2.9051 -1.5079 H 1 UNK 0.0236
60 H18 6.4513 -1.4608 -2.3564 H 1 UNK 0.0316
61 H19 4.8888 -1.9740 -1.6626 H 1 UNK 0.0316
62 H20 4.2618 0.8997 0.3837 H 1 UNK 0.0268
63 H21 4.2271 -0.8579 0.4364 H 1 UNK 0.0268
64 H22 2.9720 -0.9135 -1.6384 H 1 UNK 0.0265
65 H23 3.0277 0.8403 -1.7238 H 1 UNK 0.0265
66 H24 8.2751 -2.1963 2.4282 H 1 UNK 0.0622
67 H25 6.1077 -4.1363 -1.4401 H 1 UNK 0.0657
68 H26 1.7449 1.0175 0.3092 H 1 UNK 0.0265
69 H27 1.7515 -0.7531 0.4590 H 1 UNK 0.0265
70 H28 8.3036 -4.5909 2.0989 H 1 UNK 0.0654
71 H29 0.4593 -0.9289 -1.5688 H 1 UNK 0.0265
72 H30 0.4134 0.8640 -1.6321 H 1 UNK 0.0265
73 H31 -0.9016 0.9396 0.3369 H 1 UNK 0.0265
74 H32 -0.8400 -0.8312 0.4522 H 1 UNK 0.0265
75 H33 -2.0725 -1.0233 -1.6071 H 1 UNK 0.0265
76 H34 -2.1429 0.7472 -1.7104 H 1 UNK 0.0265
77 H35 -3.4325 0.8040 0.3478 H 1 UNK 0.0266
78 H36 -3.4186 -0.9706 0.3624 H 1 UNK 0.0266
79 H37 -4.6894 -1.0430 -1.6585 H 1 UNK 0.0274
80 H38 -4.6463 0.7263 -1.7588 H 1 UNK 0.0274
81 H39 -6.0095 -0.8637 0.3746 H 1 UNK 0.0401
82 H40 -5.9443 0.8963 0.2438 H 1 UNK 0.0401
83 H41 -8.4325 0.9874 0.5589 H 1 UNK 0.0401
84 H42 -8.5040 -0.7758 0.6362 H 1 UNK 0.0401
85 H43 -10.2510 -0.7812 -1.0417 H 1 UNK 0.0276
86 H44 -10.1886 0.9906 -1.0748 H 1 UNK 0.0276
87 H45 -10.9278 1.0864 1.2164 H 1 UNK 0.0326
88 H46 -10.9615 -0.6743 1.2861 H 1 UNK 0.0326
@<TRIPOS>BOND
1 1 9 2
2 1 36 1
3 1 37 1
4 2 40 1
5 3 40 1
6 4 41 1
7 5 41 1
8 6 41 1
9 7 15 1
10 8 30 1
11 10 11 1
12 10 12 1
13 10 16 1
14 11 14 1
15 11 15 1
16 11 20 1
17 12 13 1
18 12 17 1
19 13 18 1
20 13 21 1
21 14 18 1
22 15 19 1
23 16 19 1
24 17 22 1
25 17 23 1
26 21 24 ar
27 21 26 ar
28 22 24 1
29 23 25 1
30 24 27 ar
31 25 28 1
32 26 29 ar
33 27 30 ar
34 28 31 1
35 29 30 ar
36 31 32 1
37 32 33 1
38 33 34 1
39 34 35 1
40 35 36 1
41 37 38 1
42 38 39 1
43 39 40 1
44 40 41 1
45 7 42 1
46 8 43 1
47 10 44 1
48 12 45 1
49 13 46 1
50 14 47 1
51 14 48 1
52 15 49 1
53 16 50 1
54 16 51 1
55 17 52 1
56 18 53 1
57 18 54 1
58 19 55 1
59 19 56 1
60 20 57 1
61 20 58 1
62 20 59 1
63 22 60 1
64 22 61 1
65 23 62 1
66 23 63 1
67 25 64 1
68 25 65 1
69 26 66 1
70 27 67 1
71 28 68 1
72 28 69 1
73 29 70 1
74 31 71 1
75 31 72 1
76 32 73 1
77 32 74 1
78 33 75 1
79 33 76 1
80 34 77 1
81 34 78 1
82 35 79 1
83 35 80 1
84 36 81 1
85 36 82 1
86 37 83 1
87 37 84 1
88 38 85 1
89 38 86 1
90 39 87 1
91 39 88 1
@<TRIPOS>MOLECULE
FDBD00803
60 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 3.3288 0.3111 -1.2972 S.3 1 UNK -0.1275
2 S1 -7.0782 -1.2957 -1.2412 S.O2 1 UNK 0.0459
3 O 4.0995 -2.0182 2.3624 O.2 1 UNK -0.2734
4 O1 7.7699 -0.3629 0.7040 O.co2 1 UNK -0.5478
5 O2 7.1185 -2.1547 -0.5456 O.co2 1 UNK -0.5478
6 O3 0.0214 -1.1637 -0.9176 O.2 1 UNK -0.2734
7 O4 -2.6990 0.8796 2.6268 O.2 1 UNK -0.2521
8 O5 -3.9568 -0.9458 -1.0647 O.2 1 UNK -0.2503
9 O6 -6.3177 -1.9663 -2.2833 O.2 1 UNK -0.1552
10 O7 -8.2778 -1.9047 -0.6897 O.2 1 UNK -0.1552
11 N 4.5305 -1.5167 0.0967 N.am 1 UNK -0.2761
12 N1 1.4993 -0.9201 0.8541 N.am 1 UNK -0.2999
13 N2 -1.9216 0.0951 0.5987 N.am 1 UNK -0.2836
14 N3 -4.2105 -0.0414 1.1152 N.am 1 UNK -0.2069
15 N4 -6.0430 -0.8436 0.0147 N.am 1 UNK -0.1583
16 C 3.3812 -1.4523 -0.8110 C.3 1 UNK 0.1003
17 C1 5.1802 0.4476 -1.1465 C.3 1 UNK 0.0366
18 C2 5.5152 -0.4545 0.0608 C.3 1 UNK 0.0807
19 C3 2.5023 -1.8685 0.3765 C.3 1 UNK 0.1277
20 C4 3.8085 -1.8834 1.1955 C.2 1 UNK 0.2401
21 C5 5.5508 1.9063 -0.8726 C.3 1 UNK -0.0486
22 C6 5.7972 -0.0111 -2.4748 C.3 1 UNK -0.0486
23 C7 6.8624 -1.1025 0.0206 C.2 1 UNK 0.0635
24 C8 0.3225 -0.6425 0.1546 C.2 1 UNK 0.2386
25 C9 -0.5339 0.4176 0.8351 C.3 1 UNK 0.1261
26 C10 -0.1892 1.8091 0.3584 C.ar 1 UNK -0.0184
27 C11 -2.9184 0.3561 1.5317 C.2 1 UNK 0.3106
28 C12 -5.3440 0.0812 2.0308 C.3 1 UNK 0.0430
29 C13 -6.6036 -0.1714 1.2059 C.3 1 UNK 0.0552
30 C14 -4.6303 -0.6466 -0.0897 C.2 1 UNK 0.3313
31 C15 0.7915 2.5495 1.0186 C.ar 1 UNK -0.0563
32 C16 -0.8511 2.3534 -0.7422 C.ar 1 UNK -0.0563
33 C17 1.1101 3.8342 0.5784 C.ar 1 UNK -0.0614
34 C18 -0.5325 3.6381 -1.1824 C.ar 1 UNK -0.0614
35 C19 -7.5302 0.3091 -1.8590 C.3 1 UNK 0.0739
36 C20 0.4481 4.3784 -0.5220 C.ar 1 UNK -0.0617
37 H 1.6599 -0.4557 1.7072 H 1 UNK 0.1496
38 H1 -2.1711 -0.3256 -0.2557 H 1 UNK 0.1513
39 H2 3.2323 -1.9807 -1.7294 H 1 UNK 0.0640
40 H3 5.5106 0.1833 0.9199 H 1 UNK 0.0576
41 H4 1.8331 -2.6998 0.2994 H 1 UNK 0.0622
42 H5 5.1164 2.2166 0.0547 H 1 UNK 0.0244
43 H6 5.1799 2.5232 -1.6643 H 1 UNK 0.0244
44 H7 6.6153 1.9994 -0.8167 H 1 UNK 0.0244
45 H8 5.5326 -1.0317 -2.6574 H 1 UNK 0.0244
46 H9 6.8623 0.0774 -2.4227 H 1 UNK 0.0244
47 H10 5.4269 0.6012 -3.2703 H 1 UNK 0.0244
48 H11 -0.3401 0.4155 1.8874 H 1 UNK 0.0646
49 H12 -5.3714 1.0634 2.4543 H 1 UNK 0.0486
50 H13 -5.2651 -0.6181 2.8368 H 1 UNK 0.0486
51 H14 -7.2911 -0.8055 1.7257 H 1 UNK 0.0499
52 H15 -7.1661 0.7117 0.9853 H 1 UNK 0.0499
53 H16 1.2814 2.1468 1.8328 H 1 UNK 0.0621
54 H17 -1.5765 1.8056 -1.2308 H 1 UNK 0.0621
55 H18 1.8356 4.3820 1.0669 H 1 UNK 0.0618
56 H19 -1.0222 4.0409 -1.9966 H 1 UNK 0.0618
57 H20 -8.2036 0.1974 -2.6830 H 1 UNK 0.0482
58 H21 -6.6518 0.8266 -2.1839 H 1 UNK 0.0482
59 H22 -8.0072 0.8691 -1.0819 H 1 UNK 0.0482
60 H23 0.6838 5.3289 -0.8477 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 16 1
2 1 17 1
3 2 9 2
4 2 10 2
5 2 15 1
6 2 35 1
7 3 20 2
8 4 23 ar
9 5 23 ar
10 6 24 2
11 7 27 2
12 8 30 2
13 11 16 1
14 11 18 1
15 11 20 am
16 12 19 1
17 12 24 am
18 13 25 1
19 13 27 am
20 14 27 am
21 14 28 1
22 14 30 am
23 15 29 1
24 15 30 am
25 16 19 1
26 17 18 1
27 17 21 1
28 17 22 1
29 18 23 1
30 19 20 1
31 24 25 1
32 25 26 1
33 26 31 ar
34 26 32 ar
35 28 29 1
36 31 33 ar
37 32 34 ar
38 33 36 ar
39 34 36 ar
40 12 37 1
41 13 38 1
42 16 39 1
43 18 40 1
44 19 41 1
45 21 42 1
46 21 43 1
47 21 44 1
48 22 45 1
49 22 46 1
50 22 47 1
51 25 48 1
52 28 49 1
53 28 50 1
54 29 51 1
55 29 52 1
56 31 53 1
57 32 54 1
58 33 55 1
59 34 56 1
60 35 57 1
61 35 58 1
62 35 59 1
63 36 60 1
@<TRIPOS>MOLECULE
FDBD00804
31 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.4463 0.7845 0.3996 O.3 1 UNK -0.4498
2 O1 -2.3963 0.7925 0.5031 O.3 1 UNK -0.4498
3 O2 3.7441 2.1661 -0.9066 O.2 1 UNK -0.2267
4 O3 -3.7613 2.1738 -0.7331 O.2 1 UNK -0.2267
5 N 4.6899 0.7274 0.6173 N.am 1 UNK -0.2950
6 N1 -4.6264 0.7282 0.8318 N.am 1 UNK -0.2950
7 C 0.0149 0.6391 0.3735 C.3 1 UNK 0.0526
8 C1 -0.0065 -0.8613 0.1069 C.ar 1 UNK -0.0378
9 C2 1.2704 1.3051 -0.2113 C.3 1 UNK 0.1039
10 C3 -1.2538 1.3181 -0.1637 C.3 1 UNK 0.1039
11 C4 -0.6021 -1.3234 -1.0476 C.ar 1 UNK -0.0581
12 C5 0.5702 -1.7088 1.0293 C.ar 1 UNK -0.0581
13 C6 -0.6220 -2.6967 -1.2914 C.ar 1 UNK -0.0615
14 C7 0.5504 -3.0821 0.7856 C.ar 1 UNK -0.0615
15 C8 -0.0458 -3.5760 -0.3748 C.ar 1 UNK -0.0617
16 C9 3.6323 1.3039 -0.0417 C.2 1 UNK 0.3977
17 C10 -3.6043 1.3096 0.1229 C.2 1 UNK 0.3977
18 H 4.5270 0.0393 1.3023 H 1 UNK 0.1482
19 H1 5.6111 1.0021 0.4048 H 1 UNK 0.1482
20 H2 -4.4279 0.0388 1.5060 H 1 UNK 0.1482
21 H3 -5.5578 1.0007 0.6659 H 1 UNK 0.1482
22 H4 0.0420 0.7670 1.4355 H 1 UNK 0.0415
23 H5 1.3092 1.1182 -1.2641 H 1 UNK 0.0705
24 H6 1.2215 2.3572 -0.0229 H 1 UNK 0.0705
25 H7 -1.1940 2.3723 0.0097 H 1 UNK 0.0705
26 H8 -1.3387 1.1318 -1.2139 H 1 UNK 0.0705
27 H9 -1.0258 -0.6647 -1.7196 H 1 UNK 0.0620
28 H10 1.0087 -1.3336 1.8848 H 1 UNK 0.0620
29 H11 -1.0630 -3.0621 -2.1499 H 1 UNK 0.0618
30 H12 0.9768 -3.7327 1.4638 H 1 UNK 0.0618
31 H13 -0.0605 -4.5920 -0.5551 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 1
2 1 16 1
3 2 10 1
4 2 17 1
5 3 16 2
6 4 17 2
7 5 16 am
8 6 17 am
9 7 8 1
10 7 9 1
11 7 10 1
12 8 11 ar
13 8 12 ar
14 11 13 ar
15 12 14 ar
16 13 15 ar
17 14 15 ar
18 5 18 1
19 5 19 1
20 6 20 1
21 6 21 1
22 7 22 1
23 9 23 1
24 9 24 1
25 10 25 1
26 10 26 1
27 11 27 1
28 12 28 1
29 13 29 1
30 14 30 1
31 15 31 1
@<TRIPOS>MOLECULE
FDBD00805
76 79 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.9001 -0.0048 -1.7141 O.3 1 UNK -0.3790
2 O1 -3.7296 -3.8346 -1.9634 O.3 1 UNK -0.3872
3 O2 -4.7706 4.2139 0.1117 O.co2 1 UNK -0.5489
4 O3 -3.8290 2.5328 1.2835 O.co2 1 UNK -0.5489
5 N 0.3889 -2.5111 0.9334 N.4 1 UNK 0.2352
6 C 2.6049 -0.6338 0.5328 C.3 1 UNK 0.0058
7 C1 1.1390 -0.1873 0.5363 C.3 1 UNK -0.0063
8 C2 2.6953 -2.1103 0.1327 C.3 1 UNK -0.0063
9 C3 3.4422 0.2390 -0.3980 C.3 1 UNK 0.1190
10 C4 0.2756 -1.1192 1.3892 C.3 1 UNK -0.0315
11 C5 1.7800 -2.9787 0.9984 C.3 1 UNK -0.0315
12 C6 -0.4810 -3.3812 1.7244 C.3 1 UNK -0.0318
13 C7 3.3404 1.7547 -0.1528 C.ar 1 UNK -0.0115
14 C8 4.9105 -0.2202 -0.3511 C.ar 1 UNK -0.0115
15 C9 -1.9460 -3.2050 1.3234 C.3 1 UNK -0.0099
16 C10 -2.1614 -3.5679 -0.1488 C.3 1 UNK -0.0179
17 C11 3.3944 2.6405 -1.2289 C.ar 1 UNK -0.0555
18 C12 5.4884 -0.8236 -1.4680 C.ar 1 UNK -0.0555
19 C13 3.1946 2.2429 1.1457 C.ar 1 UNK -0.0555
20 C14 5.6632 -0.0327 0.8082 C.ar 1 UNK -0.0555
21 C15 -3.6251 -3.4323 -0.5964 C.3 1 UNK 0.0804
22 C16 3.3025 4.0145 -1.0067 C.ar 1 UNK -0.0614
23 C17 6.8191 -1.2396 -1.4256 C.ar 1 UNK -0.0614
24 C18 3.1027 3.6168 1.3681 C.ar 1 UNK -0.0614
25 C19 6.9941 -0.4485 0.8505 C.ar 1 UNK -0.0614
26 C20 -4.1742 -2.0293 -0.4802 C.ar 1 UNK -0.0191
27 C21 3.1567 4.5026 0.2918 C.ar 1 UNK -0.0617
28 C22 7.5720 -1.0519 -0.2664 C.ar 1 UNK -0.0617
29 C23 -5.3161 -1.7880 0.2837 C.ar 1 UNK -0.0558
30 C24 -3.5387 -0.9753 -1.1365 C.ar 1 UNK -0.0558
31 C25 -5.7276 1.9462 -0.1499 C.3 1 UNK 0.0294
32 C26 -5.1871 0.5611 -0.2654 C.ar 1 UNK -0.0362
33 C27 -5.8226 -0.4929 0.3912 C.ar 1 UNK -0.0574
34 C28 -4.0451 0.3198 -1.0292 C.ar 1 UNK -0.0574
35 C29 -6.1390 2.4826 -1.5594 C.3 1 UNK -0.0506
36 C30 -6.9967 2.0902 0.7556 C.3 1 UNK -0.0506
37 C31 -4.6752 2.9105 0.4801 C.2 1 UNK 0.0517
38 H 1.9749 0.2852 -1.7415 H 1 UNK 0.2111
39 H1 -3.3822 -4.7348 -2.0630 H 1 UNK 0.2102
40 H2 0.0895 -2.5485 -0.0410 H 1 UNK 0.2033
41 H3 3.0015 -0.5199 1.5200 H 1 UNK 0.0339
42 H4 0.7705 -0.1931 -0.4682 H 1 UNK 0.0321
43 H5 1.0869 0.7968 0.9532 H 1 UNK 0.0321
44 H6 3.7055 -2.4423 0.2518 H 1 UNK 0.0321
45 H7 2.3836 -2.2034 -0.8866 H 1 UNK 0.0321
46 H8 0.5969 -1.0580 2.4080 H 1 UNK 0.0814
47 H9 -0.7459 -0.8141 1.2976 H 1 UNK 0.0814
48 H10 1.8254 -3.9893 0.6499 H 1 UNK 0.0814
49 H11 2.1123 -2.9150 2.0135 H 1 UNK 0.0814
50 H12 -0.3704 -3.1377 2.7604 H 1 UNK 0.0814
51 H13 -0.1991 -4.3977 1.5453 H 1 UNK 0.0814
52 H14 -2.2303 -2.1850 1.4772 H 1 UNK 0.0318
53 H15 -2.5442 -3.8567 1.9254 H 1 UNK 0.0318
54 H16 -1.8523 -4.5813 -0.2982 H 1 UNK 0.0295
55 H17 -1.5846 -2.8821 -0.7336 H 1 UNK 0.0295
56 H18 3.5024 2.2793 -2.1896 H 1 UNK 0.0621
57 H19 4.9315 -0.9623 -2.3257 H 1 UNK 0.0621
58 H20 3.1547 1.5875 1.9419 H 1 UNK 0.0621
59 H21 5.2355 0.4136 1.6346 H 1 UNK 0.0621
60 H22 -4.1993 -4.0539 0.0585 H 1 UNK 0.0643
61 H23 3.3424 4.6698 -1.8029 H 1 UNK 0.0618
62 H24 7.2466 -1.6863 -2.2519 H 1 UNK 0.0618
63 H25 2.9948 3.9780 2.3288 H 1 UNK 0.0618
64 H26 7.5511 -0.3097 1.7081 H 1 UNK 0.0618
65 H27 3.0888 5.5191 0.4563 H 1 UNK 0.0618
66 H28 8.5566 -1.3595 -0.2352 H 1 UNK 0.0618
67 H29 -5.7862 -2.5678 0.7694 H 1 UNK 0.0621
68 H30 -2.6938 -1.1538 -1.7015 H 1 UNK 0.0621
69 H31 -6.6674 -0.3144 0.9564 H 1 UNK 0.0621
70 H32 -3.5749 1.0996 -1.5149 H 1 UNK 0.0621
71 H33 -6.8609 1.8238 -1.9950 H 1 UNK 0.0242
72 H34 -5.2750 2.5311 -2.1887 H 1 UNK 0.0242
73 H35 -6.5627 3.4600 -1.4593 H 1 UNK 0.0242
74 H36 -7.7729 1.4533 0.3857 H 1 UNK 0.0242
75 H37 -7.3318 3.1063 0.7411 H 1 UNK 0.0242
76 H38 -6.7527 1.8094 1.7589 H 1 UNK 0.0242
@<TRIPOS>BOND
1 1 9 1
2 2 21 1
3 3 37 ar
4 4 37 ar
5 5 10 1
6 5 11 1
7 5 12 1
8 6 7 1
9 6 8 1
10 6 9 1
11 7 10 1
12 8 11 1
13 9 13 1
14 9 14 1
15 12 15 1
16 13 17 ar
17 13 19 ar
18 14 18 ar
19 14 20 ar
20 15 16 1
21 16 21 1
22 17 22 ar
23 18 23 ar
24 19 24 ar
25 20 25 ar
26 21 26 1
27 22 27 ar
28 23 28 ar
29 24 27 ar
30 25 28 ar
31 26 29 ar
32 26 30 ar
33 29 33 ar
34 30 34 ar
35 31 32 1
36 31 35 1
37 31 36 1
38 31 37 1
39 32 33 ar
40 32 34 ar
41 1 38 1
42 2 39 1
43 5 40 1
44 6 41 1
45 7 42 1
46 7 43 1
47 8 44 1
48 8 45 1
49 10 46 1
50 10 47 1
51 11 48 1
52 11 49 1
53 12 50 1
54 12 51 1
55 15 52 1
56 15 53 1
57 16 54 1
58 16 55 1
59 17 56 1
60 18 57 1
61 19 58 1
62 20 59 1
63 21 60 1
64 22 61 1
65 23 62 1
66 24 63 1
67 25 64 1
68 27 65 1
69 28 66 1
70 29 67 1
71 30 68 1
72 33 69 1
73 34 70 1
74 35 71 1
75 35 72 1
76 35 73 1
77 36 74 1
78 36 75 1
79 36 76 1
@<TRIPOS>MOLECULE
FDBD00806
17 17 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.8074 -1.4510 0.4097 O.2 1 UNK -0.2689
2 N 2.1524 0.7510 -0.2342 N.am 1 UNK -0.2496
3 N1 -2.8588 0.2716 -0.0594 N.ar 1 UNK -0.2632
4 N2 3.5276 0.6185 -0.2224 N.3 1 UNK -0.2541
5 C -0.0944 -0.1299 0.0425 C.ar 1 UNK 0.0408
6 C1 -0.9469 -1.2013 -0.2006 C.ar 1 UNK -0.0314
7 C2 -0.6225 1.1419 0.2345 C.ar 1 UNK -0.0314
8 C3 1.3432 -0.3392 0.0968 C.2 1 UNK 0.2575
9 C4 -2.3089 -0.9500 -0.2412 C.ar 1 UNK 0.0283
10 C5 -1.9990 1.2884 0.1743 C.ar 1 UNK 0.0283
11 H 1.7427 1.6130 -0.4757 H 1 UNK 0.1690
12 H1 3.7752 -0.3333 0.0482 H 1 UNK 0.1405
13 H2 3.9269 1.2769 0.4466 H 1 UNK 0.1405
14 H3 -0.5768 -2.1536 -0.3462 H 1 UNK 0.0640
15 H4 -0.0086 1.9513 0.4161 H 1 UNK 0.0640
16 H5 -2.9427 -1.7443 -0.4213 H 1 UNK 0.0830
17 H6 -2.3922 2.2319 0.3166 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 8 2
2 2 4 1
3 2 8 am
4 3 9 ar
5 3 10 ar
6 5 6 ar
7 5 7 ar
8 5 8 1
9 6 9 ar
10 7 10 ar
11 2 11 1
12 4 12 1
13 4 13 1
14 6 14 1
15 7 15 1
16 9 16 1
17 10 17 1
@<TRIPOS>MOLECULE
FDBD00807
58 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 5.0090 1.2438 -0.3829 S.O2 1 UNK 0.0291
2 O 5.9782 0.3050 -0.9239 O.2 1 UNK -0.1582
3 O1 4.5261 2.3481 -1.1964 O.2 1 UNK -0.1582
4 N -5.1210 1.9501 -0.0605 N.4 1 UNK 0.2331
5 N1 -1.6781 -3.2273 0.6814 N.4 1 UNK 0.2296
6 N2 5.5946 1.8827 1.0906 N.3 1 UNK -0.1976
7 C -2.7547 0.2164 -0.0448 C.3 1 UNK -0.0233
8 C1 -3.3691 0.7864 1.2441 C.3 1 UNK -0.0091
9 C2 -3.8266 0.1401 -1.1441 C.3 1 UNK -0.0091
10 C3 -4.0925 2.1087 0.9764 C.3 1 UNK -0.0319
11 C4 -4.5336 1.4858 -1.3246 C.3 1 UNK -0.0319
12 C5 -2.0512 -1.1034 0.1780 C.3 1 UNK 0.0103
13 C6 -0.6691 -1.3637 -0.0159 C.3 1 UNK 0.0101
14 C7 -2.6474 -2.2633 0.6061 C.3 1 UNK -0.0298
15 C8 -0.4600 -2.7062 0.3075 C.3 1 UNK -0.0193
16 C9 -5.8410 3.2074 -0.2629 C.3 1 UNK -0.0431
17 C10 0.4297 -0.5882 -0.4360 C.3 1 UNK -0.0418
18 C11 1.6942 -1.1830 -0.5167 C.3 1 UNK -0.0389
19 C12 0.7981 -3.3141 0.2314 C.3 1 UNK -0.0092
20 C13 2.8631 -0.3672 -0.9606 C.3 1 UNK -0.0293
21 C14 1.8731 -2.5252 -0.1877 C.3 1 UNK -0.0451
22 C15 3.6053 0.3325 0.1802 C.3 1 UNK 0.0820
23 C16 4.6728 2.6344 1.9611 C.3 1 UNK 0.0055
24 H -5.7820 1.2416 0.2581 H 1 UNK 0.2030
25 H1 -1.9203 -3.9981 0.0589 H 1 UNK 0.2016
26 H2 -1.6159 -3.5627 1.6427 H 1 UNK 0.2016
27 H3 6.3650 2.5098 0.8591 H 1 UNK 0.1473
28 H4 -1.9878 0.8863 -0.3734 H 1 UNK 0.0309
29 H5 -2.5896 0.9535 1.9578 H 1 UNK 0.0320
30 H6 -4.0809 0.0815 1.6200 H 1 UNK 0.0320
31 H7 -4.5502 -0.6006 -0.8747 H 1 UNK 0.0320
32 H8 -3.3478 -0.1166 -2.0659 H 1 UNK 0.0320
33 H9 -4.5570 2.4419 1.8809 H 1 UNK 0.0814
34 H10 -3.3746 2.8251 0.6353 H 1 UNK 0.0814
35 H11 -3.8240 2.2099 -1.6667 H 1 UNK 0.0814
36 H12 -5.3204 1.3624 -2.0392 H 1 UNK 0.0814
37 H13 -2.5045 -0.1495 0.0065 H 1 UNK 0.0360
38 H14 -0.4748 -0.3580 -0.3253 H 1 UNK 0.0360
39 H15 -3.0870 -2.1127 1.5699 H 1 UNK 0.0817
40 H16 -3.4190 -2.5604 -0.0731 H 1 UNK 0.0817
41 H17 0.2599 -3.4941 0.3837 H 1 UNK 0.0853
42 H18 -5.1578 3.9598 -0.5976 H 1 UNK 0.0777
43 H19 -6.2869 3.5156 0.6596 H 1 UNK 0.0777
44 H20 -6.6049 3.0665 -0.9987 H 1 UNK 0.0777
45 H21 0.5129 0.2317 0.2465 H 1 UNK 0.0273
46 H22 0.1969 -0.3463 -1.4520 H 1 UNK 0.0273
47 H23 0.9821 -1.9145 -0.1963 H 1 UNK 0.0301
48 H24 0.7169 -4.1337 -0.4516 H 1 UNK 0.0320
49 H25 1.0332 -3.5800 1.2408 H 1 UNK 0.0320
50 H26 2.5124 0.3799 -1.6416 H 1 UNK 0.0284
51 H27 3.5583 -1.0438 -1.4121 H 1 UNK 0.0284
52 H28 2.5951 -2.5511 0.6016 H 1 UNK 0.0270
53 H29 2.1344 -2.9646 -1.1277 H 1 UNK 0.0270
54 H30 2.9309 1.0067 0.6654 H 1 UNK 0.0515
55 H31 3.9569 -0.4237 0.8506 H 1 UNK 0.0515
56 H32 3.8461 2.0100 2.2288 H 1 UNK 0.0405
57 H33 4.3140 3.4973 1.4400 H 1 UNK 0.0405
58 H34 5.1891 2.9416 2.8465 H 1 UNK 0.0405
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 6 1
4 1 22 1
5 4 10 1
6 4 11 1
7 4 16 1
8 5 14 1
9 5 15 1
10 6 23 1
11 7 8 1
12 7 9 1
13 7 12 1
14 8 10 1
15 9 11 1
16 12 13 1
17 12 14 1
18 13 15 1
19 13 17 1
20 15 19 1
21 17 18 1
22 18 20 1
23 18 21 1
24 19 21 1
25 20 22 1
26 4 24 1
27 5 25 1
28 5 26 1
29 6 27 1
30 7 28 1
31 8 29 1
32 8 30 1
33 9 31 1
34 9 32 1
35 10 33 1
36 10 34 1
37 11 35 1
38 11 36 1
39 12 37 1
40 13 38 1
41 14 39 1
42 14 40 1
43 15 41 1
44 16 42 1
45 16 43 1
46 16 44 1
47 17 45 1
48 17 46 1
49 18 47 1
50 19 48 1
51 19 49 1
52 20 50 1
53 20 51 1
54 21 52 1
55 21 53 1
56 22 54 1
57 22 55 1
58 23 56 1
59 23 57 1
60 23 58 1
@<TRIPOS>MOLECULE
FDBD00808
55 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -1.5592 -3.0941 -0.8201 N.4 1 UNK 0.2296
2 N1 -3.9948 2.1694 -0.0009 N.4 1 UNK 0.2309
3 N2 3.1848 0.8772 0.3999 N.4 1 UNK 0.3670
4 N3 4.2311 0.5185 -0.3363 N.3 1 UNK -0.2353
5 N4 3.5195 2.6422 -0.8014 N.4 1 UNK 0.2744
6 C -2.1882 -1.1721 0.0949 C.3 1 UNK 0.0119
7 C1 -0.7774 -1.2919 0.2370 C.3 1 UNK 0.0103
8 C2 -3.0268 -0.0491 0.5611 C.3 1 UNK -0.0044
9 C3 -0.4084 -2.5064 -0.3453 C.3 1 UNK -0.0193
10 C4 -3.1870 1.0595 -0.4952 C.3 1 UNK -0.0320
11 C5 0.2242 -0.4810 0.8069 C.3 1 UNK -0.0370
12 C6 -2.6401 -2.2954 -0.5586 C.3 1 UNK -0.0299
13 C7 1.5547 -0.9144 0.7733 C.3 1 UNK 0.0005
14 C8 0.9174 -2.9524 -0.3863 C.3 1 UNK -0.0090
15 C9 1.8936 -2.1314 0.1853 C.3 1 UNK -0.0403
16 C10 2.6212 -0.0607 1.3756 C.3 1 UNK -0.0062
17 C11 -4.0906 3.2254 -1.0099 C.3 1 UNK -0.0433
18 C12 -3.4323 2.7024 1.2408 C.3 1 UNK -0.0433
19 C13 2.7582 2.1246 0.1346 C.3 1 UNK 0.0045
20 C14 4.4001 1.6301 -1.0557 C.3 1 UNK 0.0578
21 H -1.6893 -3.9972 -0.3641 H 1 UNK 0.2016
22 H1 -1.4760 -3.2222 -1.8286 H 1 UNK 0.2016
23 H2 -4.9333 1.8199 0.1925 H 1 UNK 0.2028
24 H3 2.4714 0.7285 1.1136 H 1 UNK 0.2282
25 H4 4.0206 -0.2862 -0.9267 H 1 UNK 0.1791
26 H5 4.0022 3.4757 -0.4656 H 1 UNK 0.2085
27 H6 3.0016 2.9485 -1.6250 H 1 UNK 0.2085
28 H7 -2.7553 -0.3367 0.4490 H 1 UNK 0.0359
29 H8 -0.7039 -0.3507 0.7407 H 1 UNK 0.0360
30 H9 -2.5756 0.3741 1.4341 H 1 UNK 0.0321
31 H10 -4.0015 -0.4403 0.7656 H 1 UNK 0.0321
32 H11 0.4033 -3.1655 -0.5726 H 1 UNK 0.0853
33 H12 -2.2179 1.4279 -0.7597 H 1 UNK 0.0814
34 H13 -3.6848 0.6393 -1.3440 H 1 UNK 0.0814
35 H14 -0.0336 -0.3426 1.8361 H 1 UNK 0.0274
36 H15 0.2256 0.3932 0.1899 H 1 UNK 0.0274
37 H16 -3.3382 -2.8196 0.0600 H 1 UNK 0.0817
38 H17 -3.1318 -2.0240 -1.4694 H 1 UNK 0.0817
39 H18 0.9301 -1.6343 0.2870 H 1 UNK 0.0353
40 H19 1.1772 -3.0903 -1.4151 H 1 UNK 0.0320
41 H20 0.9244 -3.8400 0.2113 H 1 UNK 0.0320
42 H21 2.3732 -2.7129 0.9448 H 1 UNK 0.0272
43 H22 2.4723 -1.8295 -0.6625 H 1 UNK 0.0272
44 H23 2.2020 0.4953 2.1880 H 1 UNK 0.0823
45 H24 3.4086 -0.7017 1.7134 H 1 UNK 0.0823
46 H25 -3.1129 3.6034 -1.2245 H 1 UNK 0.0777
47 H26 -4.7061 4.0182 -0.6391 H 1 UNK 0.0777
48 H27 -4.5229 2.8265 -1.9037 H 1 UNK 0.0777
49 H28 -2.4462 3.0738 1.0551 H 1 UNK 0.0777
50 H29 -3.3883 1.9252 1.9749 H 1 UNK 0.0777
51 H30 -4.0512 3.4979 1.6001 H 1 UNK 0.0777
52 H31 2.8207 2.7220 1.0201 H 1 UNK 0.1438
53 H32 1.7413 2.0981 -0.1973 H 1 UNK 0.1438
54 H33 4.3104 1.3689 -2.0895 H 1 UNK 0.1040
55 H34 5.3636 2.0082 -0.7843 H 1 UNK 0.1040
@<TRIPOS>BOND
1 1 9 1
2 1 12 1
3 2 10 1
4 2 17 1
5 2 18 1
6 3 4 1
7 3 16 1
8 3 19 1
9 4 20 1
10 5 19 1
11 5 20 1
12 6 7 1
13 6 8 1
14 6 12 1
15 7 9 1
16 7 11 1
17 8 10 1
18 9 14 1
19 11 13 1
20 13 15 1
21 13 16 1
22 14 15 1
23 1 21 1
24 1 22 1
25 2 23 1
26 3 24 1
27 4 25 1
28 5 26 1
29 5 27 1
30 6 28 1
31 7 29 1
32 8 30 1
33 8 31 1
34 9 32 1
35 10 33 1
36 10 34 1
37 11 35 1
38 11 36 1
39 12 37 1
40 12 38 1
41 13 39 1
42 14 40 1
43 14 41 1
44 15 42 1
45 15 43 1
46 16 44 1
47 16 45 1
48 17 46 1
49 17 47 1
50 17 48 1
51 18 49 1
52 18 50 1
53 18 51 1
54 19 52 1
55 19 53 1
56 20 54 1
57 20 55 1
@<TRIPOS>MOLECULE
FDBD00809
138 141 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 10.6363 -2.5287 0.0873 O.3 1 UNK -0.3287
2 O1 3.7016 -2.8835 -0.6344 O.3 1 UNK -0.3421
3 O2 6.3057 -2.5348 1.9458 O.3 1 UNK -0.3863
4 O3 10.3296 -1.4981 3.6235 O.3 1 UNK -0.3826
5 O4 8.7843 0.1408 1.8140 O.3 1 UNK -0.4581
6 O5 4.4217 0.3836 -0.3256 O.3 1 UNK -0.3468
7 O6 2.1383 -1.4587 0.3496 O.3 1 UNK -0.3454
8 O7 4.8107 2.3464 -1.5596 O.3 1 UNK -0.3456
9 O8 12.1018 -2.9372 -2.2728 O.3 1 UNK -0.3693
10 O9 1.7669 -4.0401 -1.9074 O.3 1 UNK -0.3813
11 O10 3.4283 4.1734 1.0823 O.3 1 UNK -0.3740
12 O11 8.4077 -0.9578 -0.1274 O.2 1 UNK -0.2504
13 O12 3.2526 5.6988 -1.4694 O.3 1 UNK -0.3864
14 O13 13.3353 0.4092 -1.4782 O.3 1 UNK -0.3807
15 N 9.0776 -4.2204 -0.5303 N.4 1 UNK 0.2535
16 N1 -1.0260 -3.4621 -1.3156 N.4 1 UNK 0.2351
17 C 8.7476 -4.4960 0.8765 C.3 1 UNK -0.0122
18 C1 8.9416 -3.2216 1.7223 C.3 1 UNK 0.0287
19 C2 7.3178 -5.0633 1.0007 C.3 1 UNK 0.0023
20 C3 10.3823 -2.7161 1.4851 C.3 1 UNK 0.1039
21 C4 5.4867 -3.2767 1.0403 C.3 1 UNK 0.0902
22 C5 6.3359 -4.2206 0.1647 C.3 1 UNK -0.0141
23 C6 10.7515 -1.4276 2.2592 C.3 1 UNK 0.1265
24 C7 4.7596 -2.2778 0.1177 C.3 1 UNK 0.0950
25 C8 5.7723 -1.5388 -0.7857 C.3 1 UNK 0.0124
26 C9 10.4686 -3.7540 -0.6355 C.3 1 UNK 0.1079
27 C10 10.1893 -0.1257 1.6417 C.3 1 UNK 0.1335
28 C11 5.7903 -0.0439 -0.4141 C.3 1 UNK 0.0793
29 C12 8.7356 -3.6063 3.2005 C.3 1 UNK -0.0548
30 C13 7.3066 -6.5067 0.4654 C.3 1 UNK -0.0572
31 C14 4.4798 -4.1003 1.8660 C.3 1 UNK -0.0336
32 C15 6.5678 0.1616 0.9104 C.3 1 UNK 0.0801
33 C16 12.2886 -1.3209 2.2697 C.3 1 UNK -0.0301
34 C17 5.4299 -1.6887 -2.2812 C.3 1 UNK -0.0576
35 C18 10.8105 -3.5379 -2.1238 C.3 1 UNK 0.1166
36 C19 10.8026 0.2776 0.2825 C.3 1 UNK -0.0157
37 C20 2.4838 -2.8324 0.1163 C.3 1 UNK 0.1909
38 C21 1.3491 -3.5870 -0.6160 C.3 1 UNK 0.1482
39 C22 8.0050 -0.2870 0.8104 C.2 1 UNK 0.3128
40 C23 4.3121 1.8090 -0.3266 C.3 1 UNK 0.1627
41 C24 0.1037 -2.6898 -0.7687 C.3 1 UNK 0.0124
42 C25 2.7150 3.7262 -0.0839 C.3 1 UNK 0.0991
43 C26 2.8310 2.1914 -0.1332 C.3 1 UNK 0.0298
44 C27 6.5592 1.6505 1.3120 C.3 1 UNK -0.0499
45 C28 -0.2483 -2.0402 0.5867 C.3 1 UNK 0.0190
46 C29 0.9940 -1.3652 1.2076 C.3 1 UNK 0.0642
47 C30 3.3203 4.2712 -1.3974 C.3 1 UNK 0.1098
48 C31 10.3724 1.7087 -0.0896 C.3 1 UNK -0.0618
49 C32 4.7767 3.7800 -1.5377 C.3 1 UNK 0.0874
50 C33 1.2210 4.0973 0.0057 C.3 1 UNK -0.0331
51 C34 0.6867 0.1194 1.4768 C.3 1 UNK -0.0384
52 C35 5.3797 4.3115 -2.8513 C.3 1 UNK -0.0361
53 C36 12.0065 -1.5234 -2.0735 C.3 1 UNK 0.0714
54 C37 -1.4851 -4.5106 -0.3906 C.3 1 UNK -0.0430
55 C38 -2.1435 -2.5726 -1.6652 C.3 1 UNK -0.0430
56 C39 3.3263 5.5913 1.2607 C.3 1 UNK 0.0373
57 C40 13.4169 -0.9099 -2.0234 C.3 1 UNK 0.0706
58 C41 14.6452 0.9776 -1.4064 C.3 1 UNK 0.0365
59 H 6.9477 -2.0085 1.4441 H 1 UNK 0.2103
60 H1 9.3627 -1.5665 3.6598 H 1 UNK 0.2104
61 H2 2.5501 -4.6047 -1.8142 H 1 UNK 0.2103
62 H3 2.3298 5.9837 -1.3790 H 1 UNK 0.2100
63 H4 8.9645 -5.0736 -1.0777 H 1 UNK 0.2045
64 H5 8.4528 -3.4971 -0.8866 H 1 UNK 0.2045
65 H6 -0.6876 -3.9237 -2.1599 H 1 UNK 0.2031
66 H7 9.4137 -5.2430 1.2548 H 1 UNK 0.0857
67 H8 8.2487 -2.4504 1.4577 H 1 UNK 0.0379
68 H9 7.0196 -5.0390 2.0280 H 1 UNK 0.0354
69 H10 11.0102 -3.4892 1.8762 H 1 UNK 0.0633
70 H11 5.6815 -4.8799 -0.3663 H 1 UNK 0.0298
71 H12 6.9101 -3.6175 -0.5072 H 1 UNK 0.0298
72 H13 4.2840 -1.5522 0.7440 H 1 UNK 0.0629
73 H14 6.7348 -1.9778 -0.6253 H 1 UNK 0.0349
74 H15 11.1247 -4.4873 -0.2151 H 1 UNK 0.1210
75 H16 10.5878 0.6078 2.3111 H 1 UNK 0.0764
76 H17 6.2951 0.5455 -1.1508 H 1 UNK 0.0608
77 H18 9.4273 -4.3776 3.4681 H 1 UNK 0.0235
78 H19 7.7355 -3.9597 3.3410 H 1 UNK 0.0235
79 H20 8.9010 -2.7487 3.8186 H 1 UNK 0.0235
80 H21 7.6073 -6.5086 -0.5615 H 1 UNK 0.0234
81 H22 6.3192 -6.9103 0.5487 H 1 UNK 0.0234
82 H23 7.9856 -7.1044 1.0370 H 1 UNK 0.0234
83 H24 5.0097 -4.7838 2.4960 H 1 UNK 0.0258
84 H25 3.8396 -4.6470 1.2056 H 1 UNK 0.0258
85 H26 3.8908 -3.4420 2.4699 H 1 UNK 0.0258
86 H27 6.0716 -0.4354 1.6468 H 1 UNK 0.0436
87 H28 12.7050 -2.2110 2.6931 H 1 UNK 0.0259
88 H29 12.5834 -0.4755 2.8556 H 1 UNK 0.0259
89 H30 12.6447 -1.2021 1.2677 H 1 UNK 0.0259
90 H31 4.4696 -1.2572 -2.4722 H 1 UNK 0.0234
91 H32 5.4126 -2.7266 -2.5409 H 1 UNK 0.0234
92 H33 6.1698 -1.1863 -2.8686 H 1 UNK 0.0234
93 H34 10.8047 -4.4833 -2.6248 H 1 UNK 0.0643
94 H35 10.0792 -2.8830 -2.5495 H 1 UNK 0.0643
95 H36 10.4653 -0.4009 -0.4730 H 1 UNK 0.0299
96 H37 11.8695 0.2409 0.3555 H 1 UNK 0.0299
97 H38 2.6230 -3.3210 1.0580 H 1 UNK 0.0939
98 H39 1.1022 -4.4393 -0.0181 H 1 UNK 0.0702
99 H40 4.8961 2.2167 0.4720 H 1 UNK 0.0911
100 H41 0.3183 -1.9047 -1.4633 H 1 UNK 0.0879
101 H42 2.4689 1.7741 0.7831 H 1 UNK 0.0343
102 H43 2.2487 1.8095 -0.9456 H 1 UNK 0.0343
103 H44 7.0602 2.2253 0.5613 H 1 UNK 0.0238
104 H45 7.0631 1.7703 2.2483 H 1 UNK 0.0238
105 H46 5.5484 1.9890 1.4050 H 1 UNK 0.0238
106 H47 -0.6088 -2.7944 1.2546 H 1 UNK 0.0346
107 H48 -1.0001 -1.2959 0.4265 H 1 UNK 0.0346
108 H49 1.2213 -1.8755 2.1202 H 1 UNK 0.0596
109 H50 2.7392 3.8950 -2.2133 H 1 UNK 0.0648
110 H51 9.3059 1.7525 -0.1643 H 1 UNK 0.0231
111 H52 10.8071 1.9789 -1.0292 H 1 UNK 0.0231
112 H53 10.7053 2.3891 0.6662 H 1 UNK 0.0231
113 H54 5.3431 4.1404 -0.7045 H 1 UNK 0.0621
114 H55 0.8127 3.7153 0.9180 H 1 UNK 0.0258
115 H56 0.6974 3.6721 -0.8249 H 1 UNK 0.0258
116 H57 1.1162 5.1620 -0.0138 H 1 UNK 0.0258
117 H58 0.4624 0.6104 0.5529 H 1 UNK 0.0255
118 H59 1.5378 0.5833 1.9299 H 1 UNK 0.0255
119 H60 -0.1537 0.1961 2.1347 H 1 UNK 0.0255
120 H61 4.8082 3.9470 -3.6792 H 1 UNK 0.0255
121 H62 6.3916 3.9755 -2.9409 H 1 UNK 0.0255
122 H63 5.3582 5.3813 -2.8465 H 1 UNK 0.0255
123 H64 11.5006 -1.3276 -1.1512 H 1 UNK 0.0583
124 H65 11.4594 -1.0877 -2.8833 H 1 UNK 0.0583
125 H66 -1.8479 -4.0588 0.5089 H 1 UNK 0.0778
126 H67 -0.6696 -5.1632 -0.1582 H 1 UNK 0.0778
127 H68 -2.2716 -5.0721 -0.8500 H 1 UNK 0.0778
128 H69 -2.5018 -2.0861 -0.7821 H 1 UNK 0.0778
129 H70 -2.9337 -3.1472 -2.1014 H 1 UNK 0.0778
130 H71 -1.8081 -1.8373 -2.3664 H 1 UNK 0.0778
131 H72 3.8691 5.8806 2.1363 H 1 UNK 0.0524
132 H73 2.2976 5.8636 1.3726 H 1 UNK 0.0524
133 H74 3.7360 6.0886 0.4065 H 1 UNK 0.0524
134 H75 14.0485 -1.5141 -1.4062 H 1 UNK 0.0582
135 H76 13.8259 -0.8665 -3.0112 H 1 UNK 0.0582
136 H77 14.5837 1.9648 -0.9983 H 1 UNK 0.0524
137 H78 15.0685 1.0232 -2.3880 H 1 UNK 0.0524
138 H79 15.2637 0.3702 -0.7791 H 1 UNK 0.0524
@<TRIPOS>BOND
1 26 1 1
2 27 5 1
3 5 39 1
4 37 7 1
5 7 46 1
6 40 8 1
7 8 49 1
8 9 35 1
9 53 9 1
10 11 56 1
11 39 12 2
12 57 14 1
13 14 58 1
14 26 15 1
15 16 54 1
16 16 55 1
17 15 17 1
18 17 18 1
19 17 19 1
20 20 18 1
21 18 29 1
22 19 22 1
23 19 30 1
24 1 20 1
25 20 23 1
26 21 3 1
27 22 21 1
28 21 24 1
29 21 31 1
30 23 4 1
31 23 27 1
32 23 33 1
33 24 2 1
34 24 25 1
35 25 28 1
36 25 34 1
37 35 26 1
38 27 36 1
39 28 6 1
40 32 28 1
41 39 32 1
42 32 44 1
43 36 48 1
44 2 37 1
45 37 38 1
46 38 10 1
47 38 41 1
48 6 40 1
49 40 43 1
50 41 16 1
51 41 45 1
52 42 11 1
53 43 42 1
54 42 47 1
55 42 50 1
56 46 45 1
57 46 51 1
58 47 13 1
59 49 47 1
60 49 52 1
61 53 57 1
62 3 59 1
63 4 60 1
64 10 61 1
65 13 62 1
66 15 63 1
67 15 64 1
68 16 65 1
69 17 66 1
70 18 67 1
71 19 68 1
72 20 69 1
73 22 70 1
74 22 71 1
75 24 72 1
76 25 73 1
77 26 74 1
78 27 75 1
79 28 76 1
80 29 77 1
81 29 78 1
82 29 79 1
83 30 80 1
84 30 81 1
85 30 82 1
86 31 83 1
87 31 84 1
88 31 85 1
89 32 86 1
90 33 87 1
91 33 88 1
92 33 89 1
93 34 90 1
94 34 91 1
95 34 92 1
96 35 93 1
97 35 94 1
98 36 95 1
99 36 96 1
100 37 97 1
101 38 98 1
102 40 99 1
103 41 100 1
104 43 101 1
105 43 102 1
106 44 103 1
107 44 104 1
108 44 105 1
109 45 106 1
110 45 107 1
111 46 108 1
112 47 109 1
113 48 110 1
114 48 111 1
115 48 112 1
116 49 113 1
117 50 114 1
118 50 115 1
119 50 116 1
120 51 117 1
121 51 118 1
122 51 119 1
123 52 120 1
124 52 121 1
125 52 122 1
126 53 123 1
127 53 124 1
128 54 125 1
129 54 126 1
130 54 127 1
131 55 128 1
132 55 129 1
133 55 130 1
134 56 131 1
135 56 132 1
136 56 133 1
137 57 134 1
138 57 135 1
139 58 136 1
140 58 137 1
141 58 138 1
@<TRIPOS>MOLECULE
FDBD00810
79 81 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.7199 0.2287 0.3631 O.3 1 UNK -0.3368
2 O1 -2.0630 -0.3629 0.1310 O.3 1 UNK -0.3258
3 O2 2.5813 -0.2744 1.6795 O.3 1 UNK -0.3456
4 O3 -1.4042 2.5216 2.2418 O.3 1 UNK -0.3862
5 O4 2.0226 -2.1099 -0.4451 O.3 1 UNK -0.3785
6 O5 6.0482 -1.1507 0.9073 O.3 1 UNK -0.3838
7 O6 -4.0435 -1.4982 0.7364 O.2 1 UNK -0.4570
8 N 0.0940 3.8462 -0.0171 N.4 1 UNK 0.2310
9 N1 -2.8795 3.2170 -0.2674 N.4 1 UNK 0.2228
10 N2 4.6878 -2.0164 -1.5060 N.4 1 UNK 0.2310
11 N3 -0.4922 -2.4495 1.4040 N.4 1 UNK 0.2254
12 N4 -6.0283 -0.8980 -1.3238 N.4 1 UNK 0.2240
13 C 0.2635 1.5150 0.7879 C.3 1 UNK 0.1326
14 C1 0.1811 2.4464 -0.4365 C.3 1 UNK 0.0121
15 C2 -1.0763 1.3367 1.5232 C.3 1 UNK 0.1181
16 C3 -2.2379 0.9830 0.5795 C.3 1 UNK 0.1336
17 C4 -2.3463 1.9087 -0.6473 C.3 1 UNK 0.0104
18 C5 -0.9884 2.0517 -1.3584 C.3 1 UNK 0.0382
19 C6 2.6303 -0.8352 -0.6975 C.3 1 UNK 0.1584
20 C7 2.1435 0.1523 0.3874 C.3 1 UNK 0.1937
21 C8 4.1731 -0.9707 -0.6146 C.3 1 UNK 0.0398
22 C9 4.6305 -1.2638 0.8241 C.3 1 UNK 0.1236
23 C10 3.9992 -0.2728 1.7963 C.3 1 UNK 0.0821
24 C11 2.1621 -0.3919 -2.0891 C.3 1 UNK -0.0258
25 C12 -2.6535 -1.2911 1.0405 C.3 1 UNK 0.2452
26 C13 0.5749 4.7264 -1.0688 C.3 1 UNK -0.0362
27 C14 -1.8903 -2.6227 1.0216 C.3 1 UNK 0.0430
28 C15 -1.9879 -3.2591 -0.3680 C.3 1 UNK 0.0178
29 C16 0.4901 6.1834 -0.6468 C.3 1 UNK -0.0245
30 C17 6.0767 -1.7591 -1.8458 C.3 1 UNK -0.0444
31 C18 -4.2999 -2.3237 -0.3439 C.2 1 UNK 0.1419
32 C19 -3.3820 -3.1329 -0.9012 C.2 1 UNK -0.0355
33 C20 -5.7056 -2.2340 -0.8464 C.3 1 UNK 0.0231
34 H -0.6748 2.7498 2.8391 H 1 UNK 0.2100
35 H1 2.2932 -2.4295 0.4298 H 1 UNK 0.2106
36 H2 6.4593 -1.7778 0.2919 H 1 UNK 0.2101
37 H3 0.6622 3.9815 0.8191 H 1 UNK 0.2017
38 H4 -0.8815 4.0706 0.1789 H 1 UNK 0.2017
39 H5 -3.7775 3.0953 0.2008 H 1 UNK 0.1998
40 H6 -3.0064 3.7881 -1.1029 H 1 UNK 0.1998
41 H7 -2.2264 3.6798 0.3648 H 1 UNK 0.1998
42 H8 4.1309 -2.0328 -2.3604 H 1 UNK 0.2015
43 H9 4.6268 -2.9156 -1.0284 H 1 UNK 0.2015
44 H10 -0.4431 -2.0253 2.3303 H 1 UNK 0.1999
45 H11 -0.0272 -1.8439 0.7276 H 1 UNK 0.1999
46 H12 -0.0294 -3.3583 1.4213 H 1 UNK 0.1999
47 H13 -6.9923 -0.8795 -1.6566 H 1 UNK 0.1998
48 H14 -5.4000 -0.6490 -2.0878 H 1 UNK 0.1998
49 H15 -5.9188 -0.2289 -0.5617 H 1 UNK 0.1998
50 H16 0.9413 1.9757 1.4759 H 1 UNK 0.0681
51 H17 1.0810 2.3341 -1.0044 H 1 UNK 0.0879
52 H18 -0.9448 0.5146 2.1953 H 1 UNK 0.0649
53 H19 -3.1432 1.1072 1.1361 H 1 UNK 0.0681
54 H20 -3.0295 1.4598 -1.3376 H 1 UNK 0.0878
55 H21 -0.7509 1.1139 -1.8156 H 1 UNK 0.0377
56 H22 -1.0989 2.8476 -2.0649 H 1 UNK 0.0377
57 H23 2.5559 1.1187 0.1851 H 1 UNK 0.0942
58 H24 4.5727 -0.0299 -0.9312 H 1 UNK 0.0907
59 H25 4.3244 -2.2560 1.0826 H 1 UNK 0.0674
60 H26 4.2680 -0.5442 2.7958 H 1 UNK 0.0589
61 H27 4.3586 0.7078 1.5637 H 1 UNK 0.0589
62 H28 1.0951 -0.3125 -2.0979 H 1 UNK 0.0261
63 H29 2.4721 -1.1131 -2.8162 H 1 UNK 0.0261
64 H30 2.5925 0.5591 -2.3240 H 1 UNK 0.0261
65 H31 -2.5897 -0.8778 2.0254 H 1 UNK 0.1116
66 H32 -0.0216 4.5815 -1.9452 H 1 UNK 0.0811
67 H33 1.5995 4.4899 -1.2667 H 1 UNK 0.0811
68 H34 -2.3419 -3.2722 1.7421 H 1 UNK 0.0915
69 H35 -1.7282 -4.2949 -0.3008 H 1 UNK 0.0365
70 H36 -1.3153 -2.7545 -1.0298 H 1 UNK 0.0365
71 H37 -0.5295 6.4374 -0.4446 H 1 UNK 0.0281
72 H38 0.8632 6.8050 -1.4338 H 1 UNK 0.0281
73 H39 1.0768 6.3340 0.2352 H 1 UNK 0.0281
74 H40 6.1525 -0.8172 -2.3478 H 1 UNK 0.0777
75 H41 6.4365 -2.5356 -2.4881 H 1 UNK 0.0777
76 H42 6.6641 -1.7350 -0.9517 H 1 UNK 0.0777
77 H43 -3.6484 -3.6889 -1.7288 H 1 UNK 0.0609
78 H44 -5.8300 -2.9281 -1.6512 H 1 UNK 0.0896
79 H45 -6.3629 -2.4629 -0.0337 H 1 UNK 0.0896
@<TRIPOS>BOND
1 1 13 1
2 1 20 1
3 2 16 1
4 2 25 1
5 3 20 1
6 3 23 1
7 4 15 1
8 5 19 1
9 6 22 1
10 7 25 1
11 7 31 1
12 8 14 1
13 8 26 1
14 9 17 1
15 10 21 1
16 10 30 1
17 11 27 1
18 12 33 1
19 13 14 1
20 13 15 1
21 14 18 1
22 15 16 1
23 16 17 1
24 17 18 1
25 19 20 1
26 19 21 1
27 19 24 1
28 21 22 1
29 22 23 1
30 25 27 1
31 26 29 1
32 27 28 1
33 28 32 1
34 31 32 2
35 31 33 1
36 4 34 1
37 5 35 1
38 6 36 1
39 8 37 1
40 8 38 1
41 9 39 1
42 9 40 1
43 9 41 1
44 10 42 1
45 10 43 1
46 11 44 1
47 11 45 1
48 11 46 1
49 12 47 1
50 12 48 1
51 12 49 1
52 13 50 1
53 14 51 1
54 15 52 1
55 16 53 1
56 17 54 1
57 18 55 1
58 18 56 1
59 20 57 1
60 21 58 1
61 22 59 1
62 23 60 1
63 23 61 1
64 24 62 1
65 24 63 1
66 24 64 1
67 25 65 1
68 26 66 1
69 26 67 1
70 27 68 1
71 28 69 1
72 28 70 1
73 29 71 1
74 29 72 1
75 29 73 1
76 30 74 1
77 30 75 1
78 30 76 1
79 32 77 1
80 33 78 1
81 33 79 1
@<TRIPOS>MOLECULE
FDBD00811
44 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.5604 -1.0395 1.2439 O.3 1 UNK -0.4765
2 O1 -1.6024 -3.2458 -0.3367 O.2 1 UNK -0.2934
3 O2 -3.7900 0.6985 0.5141 O.3 1 UNK -0.4914
4 N 3.2122 0.9116 0.4873 N.4 1 UNK 0.2357
5 C 0.7515 -0.6227 0.6656 C.3 1 UNK 0.0561
6 C1 1.8678 -0.9528 -0.3316 C.3 1 UNK 0.0165
7 C2 2.5371 0.3989 -0.7298 C.3 1 UNK -0.0132
8 C3 -0.2870 -1.7090 0.9857 C.3 1 UNK 0.1680
9 C4 1.3921 -0.0145 1.9318 C.3 1 UNK 0.0015
10 C5 -0.1913 0.3568 0.0618 C.ar 1 UNK 0.0121
11 C6 1.3694 -1.7866 -1.5186 C.3 1 UNK -0.0373
12 C7 1.5290 1.3996 -1.3973 C.3 1 UNK 0.0162
13 C8 2.3083 1.1802 1.6107 C.3 1 UNK -0.0309
14 C9 0.1294 1.3493 -0.8438 C.ar 1 UNK -0.0345
15 C10 0.6811 -3.0513 -1.0178 C.3 1 UNK 0.0101
16 C11 -0.5128 -2.7002 -0.1588 C.2 1 UNK 0.1744
17 C12 -1.4805 0.1041 0.4843 C.ar 1 UNK 0.1670
18 C13 4.0952 2.0442 0.2298 C.3 1 UNK -0.0428
19 C14 -0.9113 2.1801 -1.2593 C.ar 1 UNK -0.0544
20 C15 -2.5193 0.9195 0.0982 C.ar 1 UNK 0.1618
21 C16 -2.2217 1.9755 -0.7753 C.ar 1 UNK -0.0160
22 C17 -4.7965 1.6041 0.0557 C.3 1 UNK 0.0790
23 H 3.8032 0.1336 0.7803 H 1 UNK 0.2033
24 H1 2.6042 -1.5878 0.1150 H 1 UNK 0.0366
25 H2 3.2668 0.2606 -1.5001 H 1 UNK 0.0857
26 H3 0.0812 -2.2648 1.8226 H 1 UNK 0.0823
27 H4 1.9712 -0.7699 2.4205 H 1 UNK 0.0327
28 H5 0.6012 0.3406 2.5589 H 1 UNK 0.0327
29 H6 2.2010 -2.0568 -2.1354 H 1 UNK 0.0274
30 H7 0.6697 -1.2075 -2.0843 H 1 UNK 0.0274
31 H8 1.4817 1.1767 -2.4427 H 1 UNK 0.0368
32 H9 1.8992 2.3822 -1.1915 H 1 UNK 0.0368
33 H10 1.6978 2.0240 1.3652 H 1 UNK 0.0815
34 H11 2.9114 1.3675 2.4744 H 1 UNK 0.0815
35 H12 1.3751 -3.6241 -0.4389 H 1 UNK 0.0343
36 H13 0.3460 -3.6195 -1.8603 H 1 UNK 0.0343
37 H14 3.5134 2.8864 -0.0817 H 1 UNK 0.0778
38 H15 4.7906 1.7862 -0.5414 H 1 UNK 0.0778
39 H16 4.6292 2.2906 1.1237 H 1 UNK 0.0778
40 H17 -0.7226 2.9474 -1.9232 H 1 UNK 0.0622
41 H18 -2.9755 2.6157 -1.0701 H 1 UNK 0.0655
42 H19 -5.7456 1.3152 0.4566 H 1 UNK 0.0660
43 H20 -4.8384 1.5794 -1.0132 H 1 UNK 0.0660
44 H21 -4.5589 2.5955 0.3806 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 8 1
2 1 17 1
3 2 16 2
4 3 20 1
5 3 22 1
6 4 7 1
7 4 13 1
8 4 18 1
9 5 6 1
10 5 8 1
11 5 9 1
12 5 10 1
13 6 7 1
14 6 11 1
15 7 12 1
16 8 16 1
17 9 13 1
18 10 14 ar
19 10 17 ar
20 11 15 1
21 12 14 1
22 14 19 ar
23 15 16 1
24 17 20 ar
25 19 21 ar
26 20 21 ar
27 4 23 1
28 6 24 1
29 7 25 1
30 8 26 1
31 9 27 1
32 9 28 1
33 11 29 1
34 11 30 1
35 12 31 1
36 12 32 1
37 13 33 1
38 13 34 1
39 15 35 1
40 15 36 1
41 18 37 1
42 18 38 1
43 18 39 1
44 19 40 1
45 21 41 1
46 22 42 1
47 22 43 1
48 22 44 1
@<TRIPOS>MOLECULE
FDBD00812
58 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.0923 -0.5620 0.3511 O.3 1 UNK -0.4447
2 O1 -5.5135 0.0635 -1.3594 O.2 1 UNK -0.2511
3 O2 6.4969 -2.0071 -1.0067 O.2 1 UNK -0.4090
4 N 6.2607 -0.6349 -1.0954 N.2 1 UNK -0.0921
5 C -1.6606 -0.0749 0.4672 C.3 1 UNK 0.0249
6 C1 -0.8200 0.9756 -0.2948 C.3 1 UNK -0.0275
7 C2 0.5407 1.2349 0.3573 C.3 1 UNK -0.0339
8 C3 1.3463 -0.1090 0.3957 C.3 1 UNK -0.0314
9 C4 -2.9846 -0.0261 -0.3580 C.3 1 UNK 0.1787
10 C5 -0.8832 -1.4049 0.4651 C.3 1 UNK -0.0423
11 C6 -1.7841 2.1463 -0.4714 C.3 1 UNK -0.0447
12 C7 0.5331 -1.2494 1.0506 C.3 1 UNK -0.0487
13 C8 -3.1731 1.4918 -0.6280 C.3 1 UNK -0.0005
14 C9 2.7187 0.1426 1.0778 C.3 1 UNK -0.0161
15 C10 1.3313 2.3385 -0.3731 C.3 1 UNK -0.0460
16 C11 -1.9490 0.3158 1.9465 C.3 1 UNK -0.0454
17 C12 2.7288 2.5307 0.2227 C.3 1 UNK -0.0309
18 C13 3.4402 1.2051 0.2656 C.2 1 UNK -0.0644
19 C14 3.6055 -1.0941 1.2959 C.3 1 UNK -0.0407
20 C15 -2.8986 -0.7498 -1.6424 C.1 1 UNK -0.0576
21 C16 -2.7410 -0.7681 2.6284 C.3 1 UNK -0.0646
22 C17 4.3143 -1.5298 0.0258 C.3 1 UNK -0.0067
23 C18 4.5650 0.9889 -0.4336 C.2 1 UNK -0.0378
24 C19 5.1290 -0.3809 -0.5228 C.2 1 UNK 0.0799
25 C20 -5.3064 -0.4497 -0.2681 C.2 1 UNK 0.3054
26 C21 -2.8292 -1.3380 -2.6864 C.1 1 UNK -0.1152
27 C22 -6.3750 -1.0550 0.5907 C.3 1 UNK 0.0333
28 H 7.2785 -2.3725 -1.3722 H 1 UNK 0.3278
29 H1 -0.4759 0.6671 -1.2599 H 1 UNK 0.0310
30 H2 0.3834 1.5892 1.3546 H 1 UNK 0.0307
31 H3 1.5325 -0.4449 -0.6030 H 1 UNK 0.0309
32 H4 -0.8033 -1.7562 -0.5424 H 1 UNK 0.0272
33 H5 -1.4183 -2.1002 1.0775 H 1 UNK 0.0272
34 H6 -1.5336 2.7127 -1.3439 H 1 UNK 0.0270
35 H7 -1.7487 2.8271 0.3533 H 1 UNK 0.0270
36 H8 0.4469 -1.0465 2.0977 H 1 UNK 0.0268
37 H9 1.0568 -2.1622 0.8574 H 1 UNK 0.0268
38 H10 -3.8593 1.9096 0.0787 H 1 UNK 0.0314
39 H11 -3.5705 1.6621 -1.6068 H 1 UNK 0.0314
40 H12 2.5167 0.4640 2.0782 H 1 UNK 0.0349
41 H13 0.7923 3.2595 -0.2946 H 1 UNK 0.0271
42 H14 1.4448 2.0433 -1.3953 H 1 UNK 0.0271
43 H15 -2.5078 1.2280 1.9681 H 1 UNK 0.0270
44 H16 -1.0192 0.4432 2.4604 H 1 UNK 0.0270
45 H17 2.6432 2.9223 1.2148 H 1 UNK 0.0310
46 H18 3.2847 3.2154 -0.3832 H 1 UNK 0.0310
47 H19 2.9921 -1.9002 1.6408 H 1 UNK 0.0275
48 H20 4.3545 -0.8356 2.0150 H 1 UNK 0.0275
49 H21 -3.6731 -0.9021 2.1204 H 1 UNK 0.0230
50 H22 -2.9256 -0.4892 3.6448 H 1 UNK 0.0230
51 H23 -2.1871 -1.6833 2.6046 H 1 UNK 0.0230
52 H24 3.5889 -1.8304 -0.7011 H 1 UNK 0.0329
53 H25 4.9637 -2.3511 0.2464 H 1 UNK 0.0329
54 H26 5.0371 1.7741 -0.9086 H 1 UNK 0.0636
55 H27 -2.7717 -1.8251 -3.5510 H 1 UNK 0.1229
56 H28 -5.9373 -1.4344 1.4903 H 1 UNK 0.0342
57 H29 -6.8490 -1.8542 0.0601 H 1 UNK 0.0342
58 H30 -7.1018 -0.3086 0.8349 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 9 1
2 1 25 1
3 2 25 2
4 3 4 1
5 4 24 2
6 5 6 1
7 5 9 1
8 5 10 1
9 5 16 1
10 6 7 1
11 6 11 1
12 7 8 1
13 7 15 1
14 8 12 1
15 8 14 1
16 9 13 1
17 9 20 1
18 10 12 1
19 11 13 1
20 14 18 1
21 14 19 1
22 15 17 1
23 16 21 1
24 17 18 1
25 18 23 2
26 19 22 1
27 20 26 3
28 22 24 1
29 23 24 1
30 25 27 1
31 3 28 1
32 6 29 1
33 7 30 1
34 8 31 1
35 10 32 1
36 10 33 1
37 11 34 1
38 11 35 1
39 12 36 1
40 12 37 1
41 13 38 1
42 13 39 1
43 14 40 1
44 15 41 1
45 15 42 1
46 16 43 1
47 16 44 1
48 17 45 1
49 17 46 1
50 19 47 1
51 19 48 1
52 21 49 1
53 21 50 1
54 21 51 1
55 22 52 1
56 22 53 1
57 23 54 1
58 26 55 1
59 27 56 1
60 27 57 1
61 27 58 1
@<TRIPOS>MOLECULE
FDBD00814
57 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.1525 0.1126 1.9964 O.3 1 UNK -0.3804
2 O1 0.1145 -1.8609 -1.7648 O.3 1 UNK -0.3914
3 O2 5.2478 0.4341 -0.6874 O.2 1 UNK -0.2919
4 O3 6.2265 -1.8372 0.3625 O.3 1 UNK -0.3874
5 O4 -5.8974 -0.9921 1.6932 O.2 1 UNK -0.2879
6 C 2.0238 0.0136 -0.1866 C.3 1 UNK 0.0091
7 C1 1.0057 1.0881 0.2551 C.3 1 UNK -0.0292
8 C2 -0.3642 0.9536 -0.4276 C.3 1 UNK -0.0308
9 C3 -0.9714 -0.4447 -0.0670 C.3 1 UNK 0.0007
10 C4 3.2606 0.4863 0.6258 C.3 1 UNK 0.1315
11 C5 1.4427 -1.3606 0.2013 C.3 1 UNK -0.0178
12 C6 0.0281 -1.6066 -0.3698 C.3 1 UNK 0.0600
13 C7 1.7821 2.3938 0.1036 C.3 1 UNK -0.0463
14 C8 -2.4352 -0.6224 -0.6345 C.3 1 UNK 0.0133
15 C9 3.2244 2.0272 0.5102 C.3 1 UNK -0.0162
16 C10 -1.2973 2.0967 0.0095 C.3 1 UNK -0.0432
17 C11 -2.7168 1.9469 -0.5541 C.3 1 UNK -0.0212
18 C12 2.3495 0.0638 -1.7052 C.3 1 UNK -0.0562
19 C13 -3.2690 0.5821 -0.1517 C.2 1 UNK -0.0531
20 C14 4.5642 -0.1055 0.1813 C.2 1 UNK 0.1902
21 C15 -2.5097 -0.6814 -2.1780 C.3 1 UNK -0.0520
22 C16 -3.0163 -1.9404 -0.1417 C.2 1 UNK -0.0701
23 C17 -3.5528 3.1678 -0.1454 C.3 1 UNK -0.0587
24 C18 -4.3775 0.4385 0.5959 C.2 1 UNK -0.0146
25 C19 4.9817 -1.3932 0.8592 C.3 1 UNK 0.1052
26 C20 -4.1170 -2.0739 0.6025 C.2 1 UNK -0.0180
27 C21 -4.8795 -0.8862 1.0171 C.2 1 UNK 0.1787
28 H 2.3248 0.4618 2.3624 H 1 UNK 0.2108
29 H1 -0.7745 -2.0150 -2.1210 H 1 UNK 0.2098
30 H2 6.4768 -2.6618 0.8079 H 1 UNK 0.2100
31 H3 0.6690 1.0001 1.2669 H 1 UNK 0.0310
32 H4 -0.2508 1.0226 -1.4893 H 1 UNK 0.0308
33 H5 -1.1080 -0.4940 0.9931 H 1 UNK 0.0340
34 H6 1.3936 -1.4201 1.2685 H 1 UNK 0.0297
35 H7 2.0873 -2.1070 -0.2137 H 1 UNK 0.0297
36 H8 -0.3714 -2.4659 0.1271 H 1 UNK 0.0596
37 H9 1.3857 3.1481 0.7508 H 1 UNK 0.0269
38 H10 1.7248 2.7914 -0.8881 H 1 UNK 0.0269
39 H11 3.9160 2.3597 -0.2355 H 1 UNK 0.0297
40 H12 3.5005 2.4943 1.4324 H 1 UNK 0.0297
41 H13 -0.8881 3.0237 -0.3341 H 1 UNK 0.0274
42 H14 -1.3673 2.0682 1.0768 H 1 UNK 0.0274
43 H15 -2.7390 1.9484 -1.6239 H 1 UNK 0.0343
44 H16 2.7508 1.0244 -1.9523 H 1 UNK 0.0236
45 H17 1.4549 -0.1044 -2.2676 H 1 UNK 0.0236
46 H18 3.0670 -0.6940 -1.9413 H 1 UNK 0.0236
47 H19 -2.1130 0.2234 -2.5891 H 1 UNK 0.0241
48 H20 -3.5294 -0.7942 -2.4818 H 1 UNK 0.0241
49 H21 -1.9382 -1.5142 -2.5311 H 1 UNK 0.0241
50 H22 -2.5170 -2.8043 -0.4052 H 1 UNK 0.0582
51 H23 -3.5813 3.2395 0.9218 H 1 UNK 0.0235
52 H24 -4.5484 3.0607 -0.5224 H 1 UNK 0.0235
53 H25 -3.1114 4.0542 -0.5508 H 1 UNK 0.0235
54 H26 -4.8957 1.2826 0.8856 H 1 UNK 0.0656
55 H27 5.0635 -1.2251 1.9127 H 1 UNK 0.0637
56 H28 4.2443 -2.1423 0.6592 H 1 UNK 0.0637
57 H29 -4.4339 -3.0137 0.8878 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 10 1
2 2 12 1
3 3 20 2
4 4 25 1
5 5 27 2
6 6 7 1
7 6 10 1
8 6 11 1
9 6 18 1
10 7 8 1
11 7 13 1
12 8 9 1
13 8 16 1
14 9 12 1
15 9 14 1
16 10 15 1
17 10 20 1
18 11 12 1
19 13 15 1
20 14 19 1
21 14 21 1
22 14 22 1
23 16 17 1
24 17 19 1
25 17 23 1
26 19 24 2
27 20 25 1
28 22 26 2
29 24 27 1
30 26 27 1
31 1 28 1
32 2 29 1
33 4 30 1
34 7 31 1
35 8 32 1
36 9 33 1
37 11 34 1
38 11 35 1
39 12 36 1
40 13 37 1
41 13 38 1
42 15 39 1
43 15 40 1
44 16 41 1
45 16 42 1
46 17 43 1
47 18 44 1
48 18 45 1
49 18 46 1
50 21 47 1
51 21 48 1
52 21 49 1
53 22 50 1
54 23 51 1
55 23 52 1
56 23 53 1
57 24 54 1
58 25 55 1
59 25 56 1
60 26 57 1
@<TRIPOS>MOLECULE
FDBD00815
48 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.1604 -1.6209 -0.5169 O.3 1 UNK -0.3733
2 O1 2.2569 -2.9044 -1.1529 O.3 1 UNK -0.3842
3 N 2.5704 0.2789 0.7112 N.4 1 UNK 0.2307
4 N1 -2.8398 2.1809 -0.4326 N.4 1 UNK 0.2294
5 C 2.1449 -2.0538 -0.0082 C.3 1 UNK 0.1179
6 C1 2.5922 -0.6472 -0.4129 C.3 1 UNK -0.0046
7 C2 3.0536 1.5938 0.3124 C.3 1 UNK -0.0283
8 C3 0.7064 -2.1067 0.5016 C.3 1 UNK 0.0789
9 C4 -1.6072 0.3212 -0.4319 C.3 1 UNK 0.0330
10 C5 -1.3195 -1.0189 -0.1051 C.3 1 UNK 0.0669
11 C6 4.4912 1.4991 -0.1908 C.3 1 UNK -0.0219
12 C7 2.9487 2.5532 1.4938 C.3 1 UNK -0.0219
13 C8 -2.8054 0.8802 0.0176 C.3 1 UNK -0.0172
14 C9 -0.9252 1.3310 -1.1670 C.3 1 UNK -0.0023
15 C10 -2.2388 -1.7482 0.6577 C.3 1 UNK -0.0259
16 C11 -3.7338 0.1634 0.7806 C.3 1 UNK -0.0093
17 C12 -1.7079 2.4624 -1.1496 C.3 1 UNK -0.0329
18 C13 -3.4267 -1.1640 1.0929 C.3 1 UNK -0.0456
19 H 3.1674 -2.8794 -1.4865 H 1 UNK 0.2101
20 H1 3.1668 -0.0845 1.4546 H 1 UNK 0.2017
21 H2 1.6086 0.3711 1.0382 H 1 UNK 0.2017
22 H3 -2.8987 2.8126 0.3661 H 1 UNK 0.2016
23 H4 -3.6543 2.3038 -1.0341 H 1 UNK 0.2016
24 H5 2.7740 -2.3729 0.7964 H 1 UNK 0.0670
25 H6 3.5893 -0.6995 -0.7977 H 1 UNK 0.0840
26 H7 1.9094 -0.2841 -1.1524 H 1 UNK 0.0840
27 H8 2.4503 1.9681 -0.4881 H 1 UNK 0.0845
28 H9 0.4474 -3.1165 0.7425 H 1 UNK 0.0588
29 H10 0.6098 -1.5023 1.3793 H 1 UNK 0.0588
30 H11 -0.8254 -0.3900 -0.5987 H 1 UNK 0.0383
31 H12 -0.5892 -0.5400 -0.7233 H 1 UNK 0.0601
32 H13 5.1191 1.1265 0.5914 H 1 UNK 0.0284
33 H14 4.8297 2.4696 -0.4880 H 1 UNK 0.0284
34 H15 4.5328 0.8348 -1.0286 H 1 UNK 0.0284
35 H16 3.5482 2.1902 2.3023 H 1 UNK 0.0284
36 H17 1.9283 2.6209 1.8087 H 1 UNK 0.0284
37 H18 3.2960 3.5214 1.1989 H 1 UNK 0.0284
38 H19 -3.7068 0.7093 0.5683 H 1 UNK 0.0854
39 H20 -0.7741 1.0080 -2.1758 H 1 UNK 0.0322
40 H21 0.0313 1.5305 -0.7308 H 1 UNK 0.0322
41 H22 -1.7187 -2.0722 1.5349 H 1 UNK 0.0290
42 H23 -2.5788 -2.4945 -0.0295 H 1 UNK 0.0290
43 H24 -4.6575 0.1599 0.2406 H 1 UNK 0.0320
44 H25 -3.7565 0.6667 1.7246 H 1 UNK 0.0320
45 H26 -1.1747 3.2661 -0.6863 H 1 UNK 0.0814
46 H27 -1.9620 2.7549 -2.1470 H 1 UNK 0.0814
47 H28 -3.4259 -1.2327 2.1607 H 1 UNK 0.0268
48 H29 -4.1697 -1.7108 0.5508 H 1 UNK 0.0268
@<TRIPOS>BOND
1 1 8 1
2 1 10 1
3 2 5 1
4 3 6 1
5 3 7 1
6 4 13 1
7 4 17 1
8 5 6 1
9 5 8 1
10 7 11 1
11 7 12 1
12 9 10 1
13 9 13 1
14 9 14 1
15 10 15 1
16 13 16 1
17 14 17 1
18 15 18 1
19 16 18 1
20 2 19 1
21 3 20 1
22 3 21 1
23 4 22 1
24 4 23 1
25 5 24 1
26 6 25 1
27 6 26 1
28 7 27 1
29 8 28 1
30 8 29 1
31 9 30 1
32 10 31 1
33 11 32 1
34 11 33 1
35 11 34 1
36 12 35 1
37 12 36 1
38 12 37 1
39 13 38 1
40 14 39 1
41 14 40 1
42 15 41 1
43 15 42 1
44 16 43 1
45 16 44 1
46 17 45 1
47 17 46 1
48 18 47 1
49 18 48 1
@<TRIPOS>MOLECULE
FDBD00816
41 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.4782 0.3485 1.5770 O.2 1 UNK -0.2693
2 N -2.8530 0.8984 0.4377 N.4 1 UNK 0.2418
3 N1 0.4549 -0.0892 -0.5383 N.am 1 UNK -0.2804
4 C -1.9120 0.0247 -0.2874 C.3 1 UNK 0.0567
5 C1 -2.3428 -1.4477 -0.2403 C.3 1 UNK -0.0008
6 C2 -3.7660 -1.6334 -0.7478 C.3 1 UNK -0.0427
7 C3 -4.7100 -0.6993 -0.0048 C.3 1 UNK -0.0123
8 C4 -4.2234 0.7468 -0.0837 C.3 1 UNK -0.0314
9 C5 -0.5705 0.1157 0.3761 C.2 1 UNK 0.2655
10 C6 -2.4656 2.3124 0.3543 C.3 1 UNK -0.0424
11 C7 1.8476 -0.0793 -0.2870 C.ar 1 UNK 0.0394
12 C8 2.5510 1.1114 -0.3939 C.ar 1 UNK -0.0290
13 C9 2.4858 -1.2604 0.0613 C.ar 1 UNK -0.0290
14 C10 3.9238 1.1211 -0.1473 C.ar 1 UNK -0.0571
15 C11 3.8587 -1.2506 0.3080 C.ar 1 UNK -0.0571
16 C12 1.8790 2.3927 -0.7689 C.3 1 UNK -0.0379
17 C13 1.7432 -2.5518 0.1811 C.3 1 UNK -0.0379
18 C14 4.5776 -0.0598 0.2037 C.ar 1 UNK -0.0611
19 H -2.8229 0.6085 1.4152 H 1 UNK 0.2038
20 H1 0.1813 -0.2611 -1.4683 H 1 UNK 0.1550
21 H2 -1.8865 0.3482 -1.3070 H 1 UNK 0.0950
22 H3 -2.2872 -1.7933 0.7708 H 1 UNK 0.0325
23 H4 -1.6868 -2.0080 -0.8732 H 1 UNK 0.0325
24 H5 -4.0703 -2.6464 -0.5864 H 1 UNK 0.0269
25 H6 -3.7984 -1.4067 -1.7930 H 1 UNK 0.0269
26 H7 -4.7598 -0.9962 1.0220 H 1 UNK 0.0317
27 H8 -5.6767 -0.7591 -0.4595 H 1 UNK 0.0317
28 H9 -4.2406 1.0616 -1.1062 H 1 UNK 0.0814
29 H10 -4.8737 1.3472 0.5176 H 1 UNK 0.0814
30 H11 -2.4929 2.6300 -0.6671 H 1 UNK 0.0778
31 H12 -1.4747 2.4340 0.7393 H 1 UNK 0.0778
32 H13 -3.1469 2.9034 0.9299 H 1 UNK 0.0778
33 H14 4.4557 2.0021 -0.2246 H 1 UNK 0.0621
34 H15 4.3425 -2.1244 0.5677 H 1 UNK 0.0621
35 H16 0.8350 2.2161 -0.9230 H 1 UNK 0.0278
36 H17 2.3132 2.7728 -1.6699 H 1 UNK 0.0278
37 H18 2.0077 3.1065 0.0178 H 1 UNK 0.0278
38 H19 0.7085 -2.3899 -0.0382 H 1 UNK 0.0278
39 H20 1.8419 -2.9289 1.1776 H 1 UNK 0.0278
40 H21 2.1476 -3.2612 -0.5104 H 1 UNK 0.0278
41 H22 5.5933 -0.0526 0.3863 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 2
2 2 4 1
3 2 8 1
4 2 10 1
5 3 9 am
6 3 11 1
7 4 5 1
8 4 9 1
9 5 6 1
10 6 7 1
11 7 8 1
12 11 12 ar
13 11 13 ar
14 12 14 ar
15 12 16 1
16 13 15 ar
17 13 17 1
18 14 18 ar
19 15 18 ar
20 2 19 1
21 3 20 1
22 4 21 1
23 5 22 1
24 5 23 1
25 6 24 1
26 6 25 1
27 7 26 1
28 7 27 1
29 8 28 1
30 8 29 1
31 10 30 1
32 10 31 1
33 10 32 1
34 14 33 1
35 15 34 1
36 16 35 1
37 16 36 1
38 16 37 1
39 17 38 1
40 17 39 1
41 17 40 1
42 18 41 1
@<TRIPOS>MOLECULE
FDBD00817
39 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.3117 2.4669 -0.1697 O.2 1 UNK -0.2756
2 N -3.6728 0.5603 0.1170 N.am 1 UNK -0.2719
3 N1 1.9691 -0.1876 0.1911 N.ar 1 UNK -0.0501
4 N2 1.8928 0.4912 1.3705 N.ar 1 UNK -0.1616
5 N3 3.5533 -0.6351 -1.5712 N.ar 1 UNK -0.1913
6 N4 6.4393 1.4665 0.1742 N.1 1 UNK -0.1905
7 C -0.3753 -1.0991 0.1551 C.ar 1 UNK 0.0508
8 C1 -2.6568 -0.3471 0.4187 C.ar 1 UNK 0.0370
9 C2 0.9620 -0.9358 -0.4427 C.ar 1 UNK 0.2486
10 C3 -1.3910 -0.1914 -0.1464 C.ar 1 UNK -0.0267
11 C4 -5.0778 0.0539 0.0323 C.3 1 UNK 0.0169
12 C5 -0.6264 -2.1626 1.0225 C.ar 1 UNK -0.0481
13 C6 -2.9074 -1.4106 1.2859 C.ar 1 UNK -0.0402
14 C7 3.2377 -0.0517 -0.3812 C.ar 1 UNK 0.3531
15 C8 -1.8922 -2.3183 1.5878 C.ar 1 UNK -0.0592
16 C9 1.2315 -1.5281 -1.6183 C.ar 1 UNK 0.0314
17 C10 -3.4265 1.9399 -0.2044 C.2 1 UNK 0.2167
18 C11 -5.3582 -0.4780 -1.3601 C.3 1 UNK -0.0489
19 C12 3.9739 0.7305 0.4789 C.ar 1 UNK 0.1673
20 C13 2.6068 -1.3189 -2.1353 C.ar 1 UNK 0.0405
21 C14 3.0995 1.0311 1.5296 C.ar 1 UNK 0.0864
22 C15 -4.5960 2.7897 -0.6461 C.3 1 UNK 0.0127
23 C16 5.3261 1.1342 0.3117 C.1 1 UNK 0.1093
24 H 1.1169 0.5658 1.9719 H 1 UNK 0.2365
25 H1 -1.2058 0.5956 -0.7878 H 1 UNK 0.0644
26 H2 -5.7555 0.8531 0.2487 H 1 UNK 0.0466
27 H3 -5.2080 -0.7367 0.7415 H 1 UNK 0.0466
28 H4 0.1245 -2.8343 1.2460 H 1 UNK 0.0626
29 H5 -3.8438 -1.5258 1.7041 H 1 UNK 0.0636
30 H6 -2.0775 -3.1051 2.2294 H 1 UNK 0.0618
31 H7 0.5306 -2.0897 -2.1266 H 1 UNK 0.0700
32 H8 -5.2297 0.3080 -2.0747 H 1 UNK 0.0245
33 H9 -6.3633 -0.8421 -1.4071 H 1 UNK 0.0245
34 H10 -4.6794 -1.2752 -1.5808 H 1 UNK 0.0245
35 H11 2.8337 -1.7642 -3.0382 H 1 UNK 0.0834
36 H12 3.3624 1.6103 2.3422 H 1 UNK 0.0878
37 H13 -4.2578 3.7845 -0.8482 H 1 UNK 0.0323
38 H14 -5.3324 2.8141 0.1298 H 1 UNK 0.0323
39 H15 -5.0257 2.3720 -1.5326 H 1 UNK 0.0323
@<TRIPOS>BOND
1 1 17 2
2 2 8 1
3 2 11 1
4 2 17 am
5 3 4 ar
6 3 9 ar
7 3 14 ar
8 4 21 ar
9 5 14 ar
10 5 20 ar
11 6 23 3
12 7 9 1
13 7 10 ar
14 7 12 ar
15 8 10 ar
16 8 13 ar
17 9 16 ar
18 11 18 1
19 12 15 ar
20 13 15 ar
21 14 19 ar
22 16 20 ar
23 17 22 1
24 19 21 ar
25 19 23 1
26 4 24 1
27 10 25 1
28 11 26 1
29 11 27 1
30 12 28 1
31 13 29 1
32 15 30 1
33 16 31 1
34 18 32 1
35 18 33 1
36 18 34 1
37 20 35 1
38 21 36 1
39 22 37 1
40 22 38 1
41 22 39 1
@<TRIPOS>MOLECULE
FDBD00818
31 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br 5.5369 2.3949 -0.6544 Br 1 UNK -0.0503
2 O 1.1157 -2.4390 1.3250 O.2 1 UNK -0.2866
3 O1 -4.7540 2.4765 0.7349 O.co2 1 UNK -0.5495
4 O2 -2.9120 2.3047 -0.5810 O.co2 1 UNK -0.5495
5 N -1.1185 0.0629 1.7981 N.pl3 1 UNK -0.3572
6 C -2.6303 -0.4664 -0.0315 C.ar 1 UNK -0.0206
7 C1 -0.4121 -1.3384 -0.0624 C.ar 1 UNK 0.0431
8 C2 -1.3763 -0.5856 0.5676 C.ar 1 UNK 0.0391
9 C3 -3.7191 0.3362 0.6038 C.3 1 UNK 0.0138
10 C4 -2.8867 -1.1038 -1.2454 C.ar 1 UNK -0.0564
11 C5 0.9428 -1.4871 0.5496 C.2 1 UNK 0.1949
12 C6 -0.6353 -1.9796 -1.2613 C.ar 1 UNK -0.0491
13 C7 2.0323 -0.5669 0.2641 C.ar 1 UNK 0.0224
14 C8 -1.8893 -1.8605 -1.8603 C.ar 1 UNK -0.0607
15 C9 1.8316 0.5018 -0.6095 C.ar 1 UNK -0.0499
16 C10 3.2777 -0.7527 0.8641 C.ar 1 UNK -0.0499
17 C11 -3.7241 1.7889 0.1746 C.2 1 UNK 0.0461
18 C12 2.8763 1.3848 -0.8831 C.ar 1 UNK -0.0471
19 C13 4.3225 0.1303 0.5904 C.ar 1 UNK -0.0471
20 C14 4.1217 1.1988 -0.2832 C.ar 1 UNK 0.0179
21 H -1.8239 0.5964 2.2306 H 1 UNK 0.1423
22 H1 -0.2337 -0.0193 2.2219 H 1 UNK 0.1423
23 H2 -3.5942 0.2967 1.6657 H 1 UNK 0.0374
24 H3 -4.6494 -0.0892 0.2900 H 1 UNK 0.0374
25 H4 -3.8145 -1.0155 -1.6886 H 1 UNK 0.0621
26 H5 0.1103 -2.5367 -1.7071 H 1 UNK 0.0625
27 H6 -2.0791 -2.3322 -2.7583 H 1 UNK 0.0618
28 H7 0.9102 0.6393 -1.0535 H 1 UNK 0.0625
29 H8 3.4262 -1.5434 1.5105 H 1 UNK 0.0625
30 H9 2.7277 2.1756 -1.5293 H 1 UNK 0.0629
31 H10 5.2439 -0.0071 1.0343 H 1 UNK 0.0629
@<TRIPOS>BOND
1 1 20 1
2 2 11 2
3 3 17 ar
4 4 17 ar
5 5 8 1
6 6 8 ar
7 6 9 1
8 6 10 ar
9 7 8 ar
10 7 11 1
11 7 12 ar
12 9 17 1
13 10 14 ar
14 11 13 1
15 12 14 ar
16 13 15 ar
17 13 16 ar
18 15 18 ar
19 16 19 ar
20 18 20 ar
21 19 20 ar
22 5 21 1
23 5 22 1
24 9 23 1
25 9 24 1
26 10 25 1
27 12 26 1
28 14 27 1
29 15 28 1
30 16 29 1
31 18 30 1
32 19 31 1
@<TRIPOS>MOLECULE
FDBD00819
25 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -0.3465 2.7266 0.5514 Cl 1 UNK -0.0801
2 Cl1 -0.3576 -2.7322 0.5464 Cl 1 UNK -0.0801
3 N 3.1993 -0.0036 0.8219 N.pl3 1 UNK -0.2350
4 N1 0.8774 -0.0053 0.9521 N.pl3 1 UNK -0.2037
5 N2 2.0476 0.0020 -1.1336 N.2 1 UNK -0.1140
6 N3 -4.4587 0.0060 -0.8002 N.pl3 1 UNK -0.3579
7 C 4.2756 0.0028 -0.1212 C.3 1 UNK 0.0920
8 C1 3.5082 0.0029 -1.4495 C.3 1 UNK 0.1328
9 C2 1.9987 -0.0027 0.1771 C.cat 1 UNK 0.3695
10 C3 -0.4515 -0.0022 0.5143 C.ar 1 UNK 0.1284
11 C4 -1.1289 1.2072 0.2947 C.ar 1 UNK 0.0805
12 C5 -1.1321 -1.2088 0.2893 C.ar 1 UNK 0.0805
13 C6 -3.1190 0.0035 -0.3590 C.ar 1 UNK 0.0275
14 C7 -2.4546 1.2100 -0.1393 C.ar 1 UNK -0.0194
15 C8 -2.4580 -1.2060 -0.1446 C.ar 1 UNK -0.0194
16 H 3.3106 -0.0080 1.8001 H 1 UNK 0.2445
17 H1 1.0180 -0.0099 1.9265 H 1 UNK 0.2513
18 H2 -4.9255 0.8595 -0.9516 H 1 UNK 0.1423
19 H3 -4.9270 -0.8457 -0.9567 H 1 UNK 0.1423
20 H4 4.8885 -0.8687 -0.0226 H 1 UNK 0.0665
21 H5 4.9550 0.8215 -0.0066 H 1 UNK 0.0665
22 H6 3.7579 0.8769 -2.0140 H 1 UNK 0.0723
23 H7 3.7655 -0.8585 -2.0297 H 1 UNK 0.0723
24 H8 -2.9438 2.1048 -0.2978 H 1 UNK 0.0652
25 H9 -2.9497 -2.0987 -0.3069 H 1 UNK 0.0652
@<TRIPOS>BOND
1 1 11 1
2 2 12 1
3 3 7 1
4 3 9 1
5 4 9 1
6 4 10 1
7 5 8 1
8 5 9 2
9 6 13 1
10 7 8 1
11 10 11 ar
12 10 12 ar
13 11 14 ar
14 12 15 ar
15 13 14 ar
16 13 15 ar
17 3 16 1
18 4 17 1
19 6 18 1
20 6 19 1
21 7 20 1
22 7 21 1
23 8 22 1
24 8 23 1
25 14 24 1
26 15 25 1
@<TRIPOS>MOLECULE
FDBD00820
70 75 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.9082 -1.3762 3.0809 O.co2 1 UNK -0.5446
2 O1 3.0132 -1.0954 1.8575 O.co2 1 UNK -0.5446
3 N -0.0420 2.5464 -0.7550 N.4 1 UNK -0.1740
4 N1 -0.5013 3.8619 0.9765 N.4 1 UNK -0.3003
5 N2 -3.6494 -1.7469 0.5950 N.4 1 UNK -0.1769
6 N3 -4.9388 -0.4894 -0.7073 N.4 1 UNK -0.2962
7 C -1.1607 2.0079 -0.1728 C.3 1 UNK 0.2340
8 C1 0.3134 3.6515 -0.0329 C.3 1 UNK 0.2593
9 C2 -1.4275 2.8468 0.9056 C.3 1 UNK 0.1188
10 C3 0.6374 2.0338 -1.9234 C.3 1 UNK 0.1781
11 C4 1.4843 4.4797 -0.3877 C.3 1 UNK 0.0501
12 C5 -3.0336 0.6347 0.3436 C.3 1 UNK 0.0718
13 C6 -1.9386 0.8930 -0.4874 C.3 1 UNK 0.0270
14 C7 -2.5318 2.5724 1.7300 C.3 1 UNK -0.0197
15 C8 -3.3268 1.4583 1.4332 C.3 1 UNK -0.0414
16 C9 -3.8760 -0.5049 0.0674 C.3 1 UNK 0.2913
17 C10 1.7056 1.0430 -1.5468 C.3 1 UNK 0.0173
18 C11 1.1774 5.9896 -0.3400 C.3 1 UNK -0.0448
19 C12 -2.8856 3.4230 2.9059 C.3 1 UNK -0.0375
20 C13 -4.6293 -2.5861 0.1303 C.3 1 UNK 0.2327
21 C14 -5.4215 -1.7777 -0.6802 C.3 1 UNK 0.1161
22 C15 1.3860 -0.3046 -1.4505 C.3 1 UNK -0.0520
23 C16 2.9967 1.4901 -1.3007 C.3 1 UNK -0.0520
24 C17 0.0939 6.3948 -1.3269 C.3 1 UNK -0.0647
25 C18 -2.5720 -2.1207 1.4848 C.3 1 UNK 0.1431
26 C19 3.6768 -0.7844 -0.8515 C.3 1 UNK -0.0172
27 C20 2.3764 -1.2225 -1.1009 C.3 1 UNK -0.0536
28 C21 3.9870 0.5720 -0.9513 C.3 1 UNK -0.0536
29 C22 -4.8830 -3.9415 0.3429 C.3 1 UNK 0.0119
30 C23 -6.5372 -2.3381 -1.3249 C.3 1 UNK -0.0318
31 C24 4.7045 -1.7365 -0.4897 C.3 1 UNK -0.0090
32 C25 -5.9975 -4.4828 -0.3065 C.3 1 UNK -0.0554
33 C26 -6.8112 -3.6970 -1.1261 C.3 1 UNK -0.0594
34 C27 4.9502 -2.0681 0.8445 C.3 1 UNK 0.0050
35 C28 5.4609 -2.3302 -1.5024 C.3 1 UNK -0.0534
36 C29 5.9476 -2.9894 1.1643 C.3 1 UNK -0.0523
37 C30 6.4583 -3.2514 -1.1824 C.3 1 UNK -0.0611
38 C31 6.7017 -3.5809 0.1508 C.3 1 UNK -0.0611
39 C32 4.1842 -1.4743 1.9342 C.2 1 UNK 0.0722
40 H -0.4583 4.5883 1.6396 H 1 UNK 0.1713
41 H1 -5.3090 0.2782 -1.2002 H 1 UNK 0.1717
42 H2 1.0886 2.8491 -2.4494 H 1 UNK 0.1086
43 H3 -0.0817 1.5358 -2.5397 H 1 UNK 0.1086
44 H4 1.7972 4.2245 -1.3786 H 1 UNK 0.0389
45 H5 2.2517 4.2816 0.3312 H 1 UNK 0.0389
46 H6 -1.7168 0.2885 -1.2939 H 1 UNK 0.0693
47 H7 -4.1417 1.2425 2.0285 H 1 UNK 0.0629
48 H8 2.0719 6.5291 -0.5718 H 1 UNK 0.0268
49 H9 0.8236 6.2186 0.6435 H 1 UNK 0.0268
50 H10 -2.1824 4.2251 2.9903 H 1 UNK 0.0278
51 H11 -2.8587 2.8299 3.7961 H 1 UNK 0.0278
52 H12 -3.8690 3.8233 2.7736 H 1 UNK 0.0278
53 H13 0.4227 -0.6249 -1.6362 H 1 UNK 0.0623
54 H14 3.2221 2.4944 -1.3757 H 1 UNK 0.0623
55 H15 0.4192 6.1774 -2.3228 H 1 UNK 0.0230
56 H16 -0.0979 7.4435 -1.2353 H 1 UNK 0.0230
57 H17 -0.8020 5.8487 -1.1171 H 1 UNK 0.0230
58 H18 -1.9580 -1.2664 1.6800 H 1 UNK 0.0994
59 H19 -1.9817 -2.8873 1.0278 H 1 UNK 0.0994
60 H20 -2.9793 -2.4849 2.4048 H 1 UNK 0.0994
61 H21 2.1469 -2.2259 -1.0268 H 1 UNK 0.0624
62 H22 4.9492 0.8962 -0.7666 H 1 UNK 0.0624
63 H23 -4.2780 -4.5166 0.9496 H 1 UNK 0.0684
64 H24 -7.1411 -1.7613 -1.9312 H 1 UNK 0.0640
65 H25 -6.2228 -5.4816 -0.1776 H 1 UNK 0.0620
66 H26 -7.6267 -4.1244 -1.5922 H 1 UNK 0.0618
67 H27 5.2817 -2.0870 -2.4892 H 1 UNK 0.0624
68 H28 6.1276 -3.2334 2.1508 H 1 UNK 0.0624
69 H29 7.0161 -3.6892 -1.9322 H 1 UNK 0.0618
70 H30 7.4397 -4.2623 0.3875 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 39 ar
2 2 39 ar
3 3 7 1
4 3 8 1
5 3 10 1
6 4 8 1
7 4 9 1
8 5 16 1
9 5 20 1
10 5 25 1
11 6 16 1
12 6 21 1
13 7 9 1
14 7 13 1
15 8 11 1
16 9 14 1
17 10 17 1
18 11 18 1
19 12 13 1
20 12 15 1
21 12 16 1
22 14 15 1
23 14 19 1
24 17 22 1
25 17 23 1
26 18 24 1
27 20 21 1
28 20 29 1
29 21 30 1
30 22 27 1
31 23 28 1
32 26 27 1
33 26 28 1
34 26 31 1
35 29 32 1
36 30 33 1
37 31 34 1
38 31 35 1
39 32 33 1
40 34 36 1
41 34 39 1
42 35 37 1
43 36 38 1
44 37 38 1
45 4 40 1
46 6 41 1
47 10 42 1
48 10 43 1
49 11 44 1
50 11 45 1
51 13 46 1
52 15 47 1
53 18 48 1
54 18 49 1
55 19 50 1
56 19 51 1
57 19 52 1
58 22 53 1
59 23 54 1
60 24 55 1
61 24 56 1
62 24 57 1
63 25 58 1
64 25 59 1
65 25 60 1
66 27 61 1
67 28 62 1
68 29 63 1
69 30 64 1
70 32 65 1
71 33 66 1
72 35 67 1
73 36 68 1
74 37 69 1
75 38 70 1
@<TRIPOS>MOLECULE
FDBD00821
42 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 5.6939 0.3386 -0.2228 Cl 1 UNK -0.0835
2 N -2.0074 -3.8596 0.6975 N.4 1 UNK 0.2274
3 N1 -2.1011 0.9965 -1.4412 N.ar 1 UNK -0.2547
4 C -0.8472 -1.4311 -0.3587 C.2 1 UNK -0.0498
5 C1 -0.3120 -0.2024 -0.3538 C.2 1 UNK 0.0076
6 C2 -2.3298 -1.6766 -0.4536 C.3 1 UNK 0.0097
7 C3 -0.0207 -2.6829 -0.2314 C.3 1 UNK 0.0097
8 C4 -2.7854 -2.6150 0.6672 C.3 1 UNK -0.0299
9 C5 -0.5783 -3.5773 0.8795 C.3 1 UNK -0.0299
10 C6 1.1643 -0.0380 -0.2573 C.ar 1 UNK -0.0126
11 C7 -1.2746 0.9171 -0.3673 C.ar 1 UNK 0.0747
12 C8 1.0818 1.9353 1.4565 C.3 1 UNK -0.0230
13 C9 1.7865 0.9288 0.5643 C.ar 1 UNK -0.0379
14 C10 -0.3695 1.6779 1.8594 C.3 1 UNK -0.0216
15 C11 -1.3058 1.8208 0.6939 C.ar 1 UNK -0.0211
16 C12 1.9803 -0.8540 -1.0734 C.ar 1 UNK -0.0523
17 C13 3.1965 1.0285 0.5448 C.ar 1 UNK -0.0396
18 C14 -2.2399 2.8581 0.6327 C.ar 1 UNK -0.0551
19 C15 3.3706 -0.7430 -1.0660 C.ar 1 UNK -0.0428
20 C16 3.9806 0.1988 -0.2533 C.ar 1 UNK 0.0413
21 C17 -3.0956 2.9635 -0.4577 C.ar 1 UNK -0.0433
22 C18 -2.9873 2.0159 -1.4592 C.ar 1 UNK 0.0283
23 H -2.1403 -4.3584 -0.1822 H 1 UNK 0.2014
24 H1 -2.3305 -4.4279 1.4805 H 1 UNK 0.2014
25 H2 -2.5540 -2.1223 -1.4002 H 1 UNK 0.0362
26 H3 -2.8442 -0.7433 -0.3571 H 1 UNK 0.0362
27 H4 0.9889 -2.4170 0.0029 H 1 UNK 0.0362
28 H5 -0.0535 -3.2173 -1.1578 H 1 UNK 0.0362
29 H6 -2.6699 -2.1133 1.6052 H 1 UNK 0.0817
30 H7 -3.8085 -2.8709 0.4864 H 1 UNK 0.0817
31 H8 -0.0412 -4.5028 0.8793 H 1 UNK 0.0817
32 H9 -0.4608 -3.0599 1.8087 H 1 UNK 0.0817
33 H10 1.1039 2.8759 0.9469 H 1 UNK 0.0317
34 H11 1.6188 1.8802 2.3804 H 1 UNK 0.0317
35 H12 -0.6487 2.3809 2.6162 H 1 UNK 0.0317
36 H13 -0.4408 0.6738 2.2220 H 1 UNK 0.0317
37 H14 1.5355 -1.5506 -1.6913 H 1 UNK 0.0624
38 H15 3.6577 1.7356 1.1383 H 1 UNK 0.0635
39 H16 -2.2947 3.5475 1.3987 H 1 UNK 0.0621
40 H17 3.9427 -1.3600 -1.6635 H 1 UNK 0.0632
41 H18 -3.7897 3.7248 -0.5180 H 1 UNK 0.0633
42 H19 -3.6220 2.0922 -2.2694 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 20 1
2 2 8 1
3 2 9 1
4 3 11 ar
5 3 22 ar
6 4 5 2
7 4 6 1
8 4 7 1
9 5 10 1
10 5 11 1
11 6 8 1
12 7 9 1
13 10 13 ar
14 10 16 ar
15 11 15 ar
16 12 13 1
17 12 14 1
18 13 17 ar
19 14 15 1
20 15 18 ar
21 16 19 ar
22 17 20 ar
23 18 21 ar
24 19 20 ar
25 21 22 ar
26 2 23 1
27 2 24 1
28 6 25 1
29 6 26 1
30 7 27 1
31 7 28 1
32 8 29 1
33 8 30 1
34 9 31 1
35 9 32 1
36 12 33 1
37 12 34 1
38 14 35 1
39 14 36 1
40 16 37 1
41 17 38 1
42 18 39 1
43 19 40 1
44 21 41 1
45 22 42 1
@<TRIPOS>MOLECULE
FDBD00822
28 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.5314 1.0921 1.5978 O.co2 1 UNK -0.5439
2 O1 -2.7621 1.9338 -0.1006 O.co2 1 UNK -0.5439
3 O2 2.7513 2.0227 -0.4364 O.3 1 UNK -0.5033
4 O3 4.1025 -0.1380 0.6718 O.3 1 UNK -0.5033
5 N -3.6209 -0.6341 -0.7280 N.4 1 UNK 0.2271
6 C -2.3067 -0.4643 -0.0901 C.3 1 UNK 0.0279
7 C1 -1.2065 -0.7450 -1.1422 C.3 1 UNK 0.0236
8 C2 0.2164 -0.5791 -0.6568 C.ar 1 UNK -0.0377
9 C3 -2.2570 -1.4665 1.0738 C.3 1 UNK -0.0130
10 C4 -2.2417 0.9682 0.4469 C.2 1 UNK 0.0926
11 C5 0.8304 0.6562 -0.7726 C.ar 1 UNK -0.0131
12 C6 0.8746 -1.6662 -0.1077 C.ar 1 UNK -0.0547
13 C7 2.1429 0.8091 -0.3255 C.ar 1 UNK 0.1585
14 C8 2.1870 -1.5132 0.3393 C.ar 1 UNK -0.0163
15 C9 2.8210 -0.2756 0.2305 C.ar 1 UNK 0.1582
16 H 2.2886 2.7462 -0.8111 H 1 UNK 0.2923
17 H1 4.5356 0.6900 0.6023 H 1 UNK 0.2923
18 H2 -3.6992 -1.5812 -1.0985 H 1 UNK 0.2003
19 H3 -3.7188 0.0379 -1.4891 H 1 UNK 0.2003
20 H4 -4.3562 -0.4768 -0.0388 H 1 UNK 0.2003
21 H5 -1.3555 -0.0738 -1.9620 H 1 UNK 0.0375
22 H6 -1.3085 -1.7770 -1.4056 H 1 UNK 0.0375
23 H7 -2.3030 -2.4635 0.6882 H 1 UNK 0.0291
24 H8 -3.0885 -1.2975 1.7257 H 1 UNK 0.0291
25 H9 -1.3449 -1.3362 1.6179 H 1 UNK 0.0291
26 H10 0.3230 1.4547 -1.1849 H 1 UNK 0.0658
27 H11 0.3998 -2.5792 -0.0300 H 1 UNK 0.0621
28 H12 2.6889 -2.3157 0.7505 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 10 ar
2 2 10 ar
3 3 13 1
4 4 15 1
5 5 6 1
6 6 7 1
7 6 9 1
8 6 10 1
9 7 8 1
10 8 11 ar
11 8 12 ar
12 11 13 ar
13 12 14 ar
14 13 15 ar
15 14 15 ar
16 3 16 1
17 4 17 1
18 5 18 1
19 5 19 1
20 5 20 1
21 7 21 1
22 7 22 1
23 9 23 1
24 9 24 1
25 9 25 1
26 11 26 1
27 12 27 1
28 14 28 1
@<TRIPOS>MOLECULE
FDBD00823
55 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.3177 -1.6594 1.2673 O.2 1 UNK -0.2751
2 N 1.2272 0.4667 0.9297 N.am 1 UNK -0.2953
3 N1 -2.5612 1.5447 -0.2458 N.4 1 UNK 0.2382
4 N2 3.4230 -1.7256 -0.0315 N.4 1 UNK 0.2677
5 N3 4.7906 -0.5921 -1.3643 N.4 1 UNK 0.2665
6 C -1.2844 1.3530 0.1908 C.3 1 UNK -0.0076
7 C1 -0.2776 2.4128 0.4095 C.3 1 UNK 0.0069
8 C2 -1.0837 0.0099 0.4145 C.3 1 UNK 0.0863
9 C3 1.1081 1.7773 0.2584 C.3 1 UNK 0.0200
10 C4 -2.3081 -0.6534 0.1071 C.3 1 UNK 0.0183
11 C5 -3.2136 0.3319 -0.3063 C.3 1 UNK -0.0171
12 C6 0.1928 -0.4933 0.9021 C.2 1 UNK 0.2247
13 C7 2.5530 0.0900 1.3950 C.3 1 UNK 0.0629
14 C8 -3.1433 2.8198 -0.6084 C.3 1 UNK -0.0425
15 C9 -2.7428 -1.9951 0.1356 C.3 1 UNK -0.0442
16 C10 -4.5272 0.0378 -0.6903 C.3 1 UNK -0.0094
17 C11 3.4229 -0.4041 0.2698 C.3 1 UNK 0.0420
18 C12 -4.0541 -2.3017 -0.2458 C.3 1 UNK -0.0524
19 C13 -4.9311 -1.2991 -0.6523 C.3 1 UNK -0.0480
20 C14 4.2437 0.3304 -0.5176 C.3 1 UNK 0.0249
21 C15 4.5798 1.7611 -0.5832 C.3 1 UNK -0.0162
22 C16 4.2683 -1.8117 -1.0345 C.3 1 UNK -0.0155
23 H -2.9660 2.4651 -0.4170 H 1 UNK 0.2036
24 H1 2.4925 -2.0358 -0.3113 H 1 UNK 0.2075
25 H2 3.6845 -2.3135 0.7600 H 1 UNK 0.2075
26 H3 5.8047 -0.6065 -1.2558 H 1 UNK 0.2074
27 H4 4.5780 -0.3603 -2.3346 H 1 UNK 0.2074
28 H5 -0.5574 2.1354 0.2559 H 1 UNK 0.0859
29 H6 -0.3860 2.8211 1.3926 H 1 UNK 0.0335
30 H7 -0.4063 3.2040 -0.2993 H 1 UNK 0.0335
31 H8 -0.4425 -0.8188 0.6315 H 1 UNK 0.0455
32 H9 1.3086 1.6441 -0.7842 H 1 UNK 0.0466
33 H10 1.8110 2.4363 0.7237 H 1 UNK 0.0466
34 H11 -1.8886 -1.6030 0.3664 H 1 UNK 0.0365
35 H12 -4.2062 0.5167 -0.6605 H 1 UNK 0.0854
36 H13 2.4560 -0.6870 2.1242 H 1 UNK 0.0522
37 H14 3.0160 0.9580 1.8159 H 1 UNK 0.0522
38 H15 -3.3304 2.8398 -1.6617 H 1 UNK 0.0778
39 H16 -2.4658 3.6071 -0.3515 H 1 UNK 0.0778
40 H17 -4.0639 2.9548 -0.0800 H 1 UNK 0.0778
41 H18 -2.6221 -2.3403 1.1412 H 1 UNK 0.0270
42 H19 -2.1449 -2.4696 -0.6143 H 1 UNK 0.0270
43 H20 -4.6503 0.3803 -1.6965 H 1 UNK 0.0320
44 H21 -5.1381 0.5257 0.0402 H 1 UNK 0.0320
45 H22 3.1727 0.5106 0.7654 H 1 UNK 0.0925
46 H23 -4.5107 -2.7851 0.5925 H 1 UNK 0.0265
47 H24 -3.9142 -2.8720 -1.1403 H 1 UNK 0.0265
48 H25 -5.2426 -1.5512 -1.6444 H 1 UNK 0.0267
49 H26 -5.6670 -1.3008 0.1245 H 1 UNK 0.0267
50 H27 4.1510 1.3404 -0.1768 H 1 UNK 0.0906
51 H28 5.2841 1.9262 -1.3716 H 1 UNK 0.0286
52 H29 5.0075 2.0701 0.3477 H 1 UNK 0.0286
53 H30 3.6922 2.3276 -0.7734 H 1 UNK 0.0286
54 H31 3.7568 -2.2109 -1.8853 H 1 UNK 0.1433
55 H32 5.0743 -2.4491 -0.7364 H 1 UNK 0.1433
@<TRIPOS>BOND
1 1 12 2
2 2 9 1
3 2 12 am
4 2 13 1
5 3 6 1
6 3 11 1
7 3 14 1
8 4 17 1
9 4 22 1
10 5 20 1
11 5 22 1
12 6 7 1
13 6 8 1
14 7 9 1
15 8 10 1
16 8 12 1
17 10 11 1
18 10 15 1
19 11 16 1
20 13 17 1
21 15 18 1
22 16 19 1
23 17 20 1
24 18 19 1
25 20 21 1
26 3 23 1
27 4 24 1
28 4 25 1
29 5 26 1
30 5 27 1
31 6 28 1
32 7 29 1
33 7 30 1
34 8 31 1
35 9 32 1
36 9 33 1
37 10 34 1
38 11 35 1
39 13 36 1
40 13 37 1
41 14 38 1
42 14 39 1
43 14 40 1
44 15 41 1
45 15 42 1
46 16 43 1
47 16 44 1
48 17 45 1
49 18 46 1
50 18 47 1
51 19 48 1
52 19 49 1
53 20 50 1
54 21 51 1
55 21 52 1
56 21 53 1
57 22 54 1
58 22 55 1
@<TRIPOS>MOLECULE
FDBD00824
185 191 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 1.9339 -0.5526 -0.4548 C.3 1 UNK 0.1269
2 C1 2.4023 -1.8423 -0.1791 C.2 1 UNK 0.3770
3 O 1.4996 -2.8537 0.1247 O.2 1 UNK -0.2394
4 C2 -0.2791 -1.2341 0.0033 C.3 1 UNK 0.0825
5 C3 0.1514 -2.5474 0.2127 C.3 1 UNK 0.3191
6 N 0.6161 -0.2904 -0.3508 N.4 1 UNK 0.2518
7 C4 2.8840 0.5551 -0.8607 C.2 1 UNK 0.0943
8 C5 3.7166 -2.1196 -0.2020 C.2 1 UNK 0.0432
9 C6 2.3424 1.8851 -1.2137 C.2 1 UNK 0.2486
10 C7 4.1964 0.2886 -0.8787 C.2 1 UNK 0.0262
11 C8 4.6799 -1.0547 -0.5250 C.2 1 UNK -0.1072
12 C9 4.1956 -3.5113 0.1012 C.3 1 UNK -0.0319
13 O1 1.1363 2.0358 -1.3229 O.2 1 UNK -0.2702
14 N1 5.0702 1.1957 -1.2051 N.pl3 1 UNK -0.3582
15 C10 -1.6291 -0.9020 0.1625 C.3 1 UNK 0.0871
16 C11 -0.7775 -3.5473 0.5131 C.3 1 UNK 0.0528
17 O2 5.8780 -1.2867 -0.5017 O.3 1 UNK -0.8274
18 C12 -2.1041 0.5281 0.0340 C.2 1 UNK 0.2225
19 C13 -2.5556 -1.9075 0.4523 C.3 1 UNK -0.0358
20 C14 -2.1328 -3.2283 0.6233 C.3 1 UNK -0.0407
21 C15 -0.3203 -4.9873 0.7220 C.3 1 UNK -0.0535
22 O3 -1.2913 1.4062 -0.2079 O.2 1 UNK -0.2753
23 N2 -3.4130 0.8044 0.1987 N.am 1 UNK -0.3006
24 C16 -3.8399 2.1910 0.1222 C.3 1 UNK 0.1363
25 C17 -3.2989 3.0009 1.2648 C.2 1 UNK 0.2376
26 C18 -5.3704 2.3558 0.0592 C.3 1 UNK 0.1270
27 O4 -5.8360 2.0145 -1.2545 O.3 1 UNK -0.4580
28 C19 -7.0966 2.4006 -1.4971 C.2 1 UNK 0.3284
29 N3 -3.5576 7.2099 0.8213 N.am 1 UNK -0.2884
30 C20 -2.6054 6.8263 -0.1999 C.3 1 UNK 0.0156
31 C21 -4.4365 8.3306 0.5496 C.3 1 UNK 0.1025
32 C22 -2.6748 8.0198 -1.1722 C.3 1 UNK -0.0350
33 C23 -3.6294 9.0596 -0.5449 C.3 1 UNK -0.0243
34 C24 -5.7136 7.7639 -0.0297 C.2 1 UNK 0.2363
35 N4 -6.8083 7.5548 0.7390 N.am 1 UNK -0.2942
36 C25 -7.9685 6.9286 0.1303 C.3 1 UNK 0.0909
37 C26 -6.8086 7.9384 2.1392 C.3 1 UNK 0.0037
38 C27 -7.9291 5.4438 0.3726 C.2 1 UNK 0.2334
39 O5 -7.9950 5.0435 1.5239 O.2 1 UNK -0.2739
40 N5 -7.8294 4.6101 -0.6868 N.am 1 UNK -0.2895
41 C28 -7.7542 5.1711 -2.0252 C.3 1 UNK 0.0041
42 C29 -7.8547 3.1756 -0.4440 C.3 1 UNK 0.1250
43 C30 -9.3099 2.6938 -0.2601 C.3 1 UNK -0.0177
44 C31 -10.1600 2.9892 -1.5112 C.3 1 UNK -0.0605
45 C32 -9.3433 1.1875 0.0609 C.3 1 UNK -0.0605
46 O6 -5.7183 7.4835 -1.2184 O.2 1 UNK -0.2736
47 O7 -7.6191 2.1201 -2.5632 O.2 1 UNK -0.2487
48 C33 -6.0409 1.4771 1.1356 C.3 1 UNK -0.0254
49 O8 -4.4089 6.8166 2.8828 O.2 1 UNK -0.2735
50 O9 -2.8707 2.4627 2.2733 O.2 1 UNK -0.2736
51 N6 -3.3325 4.3301 1.0717 N.am 1 UNK -0.3021
52 C34 -3.6715 6.4965 1.9655 C.2 1 UNK 0.2368
53 C35 -2.8871 5.2236 2.1234 C.3 1 UNK 0.1019
54 C36 -0.9086 6.7794 2.6206 C.3 1 UNK -0.0605
55 C37 -1.3485 5.3591 2.2137 C.3 1 UNK -0.0197
56 C38 -0.6473 4.9331 0.9096 C.3 1 UNK -0.0605
57 N7 3.1987 2.9074 -1.3972 N.am 1 UNK -0.2970
58 C39 2.6885 4.2419 -1.6588 C.3 1 UNK 0.1366
59 C40 3.8101 5.0691 -2.2226 C.2 1 UNK 0.2376
60 C41 2.1421 4.8572 -0.3497 C.3 1 UNK 0.1270
61 O10 3.0852 4.6558 0.7116 O.3 1 UNK -0.4580
62 C42 2.8061 3.5532 1.4177 C.2 1 UNK 0.3284
63 N8 5.0993 8.0980 -1.2322 N.am 1 UNK -0.2884
64 C43 3.7260 8.5326 -1.1003 C.3 1 UNK 0.0156
65 C44 6.0107 8.3743 -0.1375 C.3 1 UNK 0.1025
66 C45 3.7941 9.4447 0.1394 C.3 1 UNK -0.0350
67 C46 5.2859 9.5680 0.5184 C.3 1 UNK -0.0243
68 C47 6.0277 7.2028 0.8205 C.2 1 UNK 0.2363
69 N9 6.9876 6.2499 0.7467 N.am 1 UNK -0.2942
70 C48 6.9829 5.1764 1.7253 C.3 1 UNK 0.0909
71 C49 8.0205 6.3263 -0.2698 C.3 1 UNK 0.0037
72 C50 5.8370 4.2262 1.5075 C.2 1 UNK 0.2334
73 O11 5.7552 3.6467 0.4365 O.2 1 UNK -0.2739
74 N10 4.9538 4.0526 2.5189 N.am 1 UNK -0.2895
75 C51 5.1198 4.8184 3.7413 C.3 1 UNK 0.0041
76 C52 3.8690 3.0920 2.3764 C.3 1 UNK 0.1250
77 C53 4.3774 1.6823 2.0002 C.3 1 UNK -0.0177
78 C54 5.6186 1.3168 2.8366 C.3 1 UNK -0.0605
79 C55 3.2787 0.6329 2.2561 C.3 1 UNK -0.0605
80 O12 5.1480 7.1469 1.6661 O.2 1 UNK -0.2736
81 O13 1.7569 2.9353 1.3182 O.2 1 UNK -0.2487
82 C56 1.8173 6.3534 -0.5139 C.3 1 UNK -0.0254
83 O14 6.6693 7.0973 -2.5169 O.2 1 UNK -0.2735
84 O15 4.9635 4.6892 -2.0954 O.2 1 UNK -0.2736
85 N11 3.4679 6.2077 -2.8584 N.am 1 UNK -0.3021
86 C57 5.5108 7.4331 -2.3363 C.2 1 UNK 0.2368
87 C58 4.5177 7.0524 -3.4037 C.3 1 UNK 0.1019
88 C59 5.0211 9.3410 -4.4218 C.3 1 UNK -0.0605
89 C60 3.9823 8.2122 -4.2742 C.3 1 UNK -0.0197
90 C61 2.6481 8.7774 -3.7503 C.3 1 UNK -0.0605
91 H 2.9006 -0.8152 -0.8308 H 1 UNK 0.1048
92 H1 -1.2974 -0.9307 -0.1230 H 1 UNK 0.0954
93 H2 -0.0062 -3.4703 -0.3053 H 1 UNK 0.1492
94 H3 0.5283 0.4574 0.3373 H 1 UNK 0.2033
95 H4 0.3592 -0.1083 -1.3210 H 1 UNK 0.2033
96 H5 3.3554 -4.1400 0.3105 H 1 UNK 0.0280
97 H6 4.8442 -3.4879 0.9519 H 1 UNK 0.0280
98 H7 4.7282 -3.8970 -0.7429 H 1 UNK 0.0280
99 H8 4.7719 2.1025 -1.4459 H 1 UNK 0.1423
100 H9 6.0297 0.9753 -1.2113 H 1 UNK 0.1423
101 H10 -0.9281 -0.2621 -0.3314 H 1 UNK 0.0453
102 H11 0.2794 -3.5076 0.3511 H 1 UNK 0.0392
103 H12 -3.2642 -1.9129 -0.3494 H 1 UNK 0.0275
104 H13 -2.9094 -1.6382 1.4255 H 1 UNK 0.0275
105 H14 -2.4418 -3.5272 1.6031 H 1 UNK 0.0271
106 H15 -2.5738 -3.7374 -0.2081 H 1 UNK 0.0271
107 H16 -1.1651 -5.5984 0.9624 H 1 UNK 0.0235
108 H17 0.3865 -5.0242 1.5244 H 1 UNK 0.0235
109 H18 0.1384 -5.3495 -0.1743 H 1 UNK 0.0235
110 H19 -4.0634 0.0847 0.3666 H 1 UNK 0.1496
111 H20 -3.4359 2.5578 -0.7982 H 1 UNK 0.0632
112 H21 -5.6315 3.3746 0.2563 H 1 UNK 0.0755
113 H22 -2.8975 5.9162 -0.6809 H 1 UNK 0.0465
114 H23 -1.6226 6.6360 0.1781 H 1 UNK 0.0465
115 H24 -4.6983 8.9510 1.3812 H 1 UNK 0.0597
116 H25 -3.0526 7.6994 -2.1206 H 1 UNK 0.0281
117 H26 -1.7036 8.4401 -1.3302 H 1 UNK 0.0281
118 H27 -3.0670 9.8614 -0.1139 H 1 UNK 0.0288
119 H28 -4.2803 9.4753 -1.2855 H 1 UNK 0.0288
120 H29 -7.9630 7.1174 -0.9229 H 1 UNK 0.0560
121 H30 -8.8586 7.3348 0.5635 H 1 UNK 0.0560
122 H31 -5.8662 8.3798 2.3883 H 1 UNK 0.0429
123 H32 -6.9682 7.0719 2.7464 H 1 UNK 0.0429
124 H33 -7.5916 8.6462 2.3149 H 1 UNK 0.0429
125 H34 -7.7481 6.2393 -1.9643 H 1 UNK 0.0429
126 H35 -8.6020 4.8511 -2.5942 H 1 UNK 0.0429
127 H36 -6.8572 4.8359 -2.5026 H 1 UNK 0.0429
128 H37 -7.3347 2.9780 0.4700 H 1 UNK 0.0619
129 H38 -9.7304 3.2336 0.5626 H 1 UNK 0.0319
130 H39 -9.7578 2.4590 -2.3490 H 1 UNK 0.0233
131 H40 -10.1444 4.0399 -1.7131 H 1 UNK 0.0233
132 H41 -11.1681 2.6739 -1.3401 H 1 UNK 0.0233
133 H42 -8.9244 0.6392 -0.7569 H 1 UNK 0.0233
134 H43 -10.3558 0.8783 0.2163 H 1 UNK 0.0233
135 H44 -8.7729 0.9988 0.9463 H 1 UNK 0.0233
136 H45 -5.7954 0.4503 0.9615 H 1 UNK 0.0266
137 H46 -7.1024 1.6030 1.0884 H 1 UNK 0.0266
138 H47 -5.6899 1.7686 2.1034 H 1 UNK 0.0266
139 H48 -3.6587 4.6966 0.2182 H 1 UNK 0.1495
140 H49 -3.0953 4.8238 3.0938 H 1 UNK 0.0597
141 H50 -1.4036 7.0602 3.5267 H 1 UNK 0.0233
142 H51 -1.1673 7.4690 1.8444 H 1 UNK 0.0233
143 H52 0.1504 6.7948 2.7731 H 1 UNK 0.0233
144 H53 -1.0419 4.6864 2.9873 H 1 UNK 0.0318
145 H54 -0.9372 5.5913 0.1173 H 1 UNK 0.0233
146 H55 -0.9310 3.9313 0.6629 H 1 UNK 0.0233
147 H56 0.4133 4.9809 1.0429 H 1 UNK 0.0233
148 H57 4.1697 2.7507 -1.3541 H 1 UNK 0.1499
149 H58 1.8840 4.2101 -2.3636 H 1 UNK 0.0632
150 H59 1.2260 4.3611 -0.1056 H 1 UNK 0.0755
151 H60 3.0701 7.7032 -0.9367 H 1 UNK 0.0465
152 H61 3.3427 9.0195 -1.9726 H 1 UNK 0.0465
153 H62 7.0268 8.5527 -0.4214 H 1 UNK 0.0597
154 H63 3.2431 9.0105 0.9473 H 1 UNK 0.0281
155 H64 3.3685 10.4048 -0.0654 H 1 UNK 0.0281
156 H65 5.6851 10.4896 0.1494 H 1 UNK 0.0288
157 H66 5.4149 9.5598 1.5806 H 1 UNK 0.0288
158 H67 6.8998 5.6005 2.7041 H 1 UNK 0.0560
159 H68 7.8950 4.6268 1.6202 H 1 UNK 0.0560
160 H69 7.8489 7.1819 -0.8890 H 1 UNK 0.0429
161 H70 7.9963 5.4409 -0.8701 H 1 UNK 0.0429
162 H71 8.9778 6.4124 0.2003 H 1 UNK 0.0429
163 H72 5.9684 5.4631 3.6458 H 1 UNK 0.0429
164 H73 5.2704 4.1501 4.5632 H 1 UNK 0.0429
165 H74 4.2430 5.4063 3.9157 H 1 UNK 0.0429
166 H75 3.4155 3.0253 3.3432 H 1 UNK 0.0619
167 H76 4.6353 1.6888 0.9618 H 1 UNK 0.0319
168 H77 5.3599 1.3105 3.8748 H 1 UNK 0.0233
169 H78 6.3893 2.0390 2.6655 H 1 UNK 0.0233
170 H79 5.9686 0.3470 2.5504 H 1 UNK 0.0233
171 H80 3.0238 0.6296 3.2953 H 1 UNK 0.0233
172 H81 3.6371 -0.3349 1.9737 H 1 UNK 0.0233
173 H82 2.4122 0.8753 1.6770 H 1 UNK 0.0233
174 H83 2.7113 6.8876 -0.7596 H 1 UNK 0.0266
175 H84 1.4149 6.7336 0.4017 H 1 UNK 0.0266
176 H85 1.1001 6.4787 -1.2980 H 1 UNK 0.0266
177 H86 2.5217 6.4631 -2.9519 H 1 UNK 0.1495
178 H87 5.0758 6.4775 -4.1129 H 1 UNK 0.0597
179 H88 5.9411 8.9337 -4.7860 H 1 UNK 0.0233
180 H89 5.1865 9.8002 -3.4696 H 1 UNK 0.0233
181 H90 4.6569 10.0728 -5.1123 H 1 UNK 0.0233
182 H91 3.7972 7.7941 -5.2416 H 1 UNK 0.0318
183 H92 2.7979 9.2048 -2.7809 H 1 UNK 0.0233
184 H93 1.9278 7.9888 -3.6849 H 1 UNK 0.0233
185 H94 2.2920 9.5310 -4.4212 H 1 UNK 0.0233
@<TRIPOS>BOND
1 1 2 1
2 2 3 2
3 6 4 1
4 3 5 1
5 4 5 1
6 1 6 1
7 7 1 1
8 2 8 0
9 9 7 1
10 7 10 2
11 11 8 2
12 10 11 1
13 8 12 1
14 9 13 2
15 10 14 1
16 4 15 1
17 5 16 1
18 11 17 0
19 15 18 1
20 15 19 1
21 16 20 1
22 19 20 1
23 16 21 1
24 18 22 2
25 18 23 am
26 23 24 1
27 24 25 1
28 25 51 am
29 24 26 1
30 26 48 1
31 26 27 1
32 27 28 1
33 52 29 am
34 29 30 1
35 29 31 1
36 30 32 1
37 31 33 1
38 33 32 1
39 31 34 1
40 34 35 am
41 36 35 1
42 35 37 1
43 38 36 1
44 38 39 2
45 40 38 am
46 40 41 1
47 28 42 1
48 42 40 1
49 42 43 1
50 43 44 1
51 43 45 1
52 34 46 2
53 28 47 2
54 52 49 2
55 25 50 2
56 53 52 1
57 51 53 1
58 53 55 1
59 55 54 1
60 55 56 1
61 57 9 am
62 58 57 1
63 58 59 1
64 59 85 am
65 60 58 1
66 60 82 1
67 61 60 1
68 62 61 1
69 63 86 am
70 63 64 1
71 65 63 1
72 66 64 1
73 65 67 1
74 67 66 1
75 68 65 1
76 69 68 am
77 70 69 1
78 69 71 1
79 72 70 1
80 72 73 2
81 74 72 am
82 74 75 1
83 76 62 1
84 76 74 1
85 76 77 1
86 77 78 1
87 77 79 1
88 68 80 2
89 62 81 2
90 86 83 2
91 59 84 2
92 86 87 1
93 87 85 1
94 87 89 1
95 89 88 1
96 89 90 1
97 1 91 1
98 4 92 1
99 5 93 1
100 6 94 1
101 6 95 1
102 12 96 1
103 12 97 1
104 12 98 1
105 14 99 1
106 14 100 1
107 15 101 1
108 16 102 1
109 19 103 1
110 19 104 1
111 20 105 1
112 20 106 1
113 21 107 1
114 21 108 1
115 21 109 1
116 23 110 1
117 24 111 1
118 26 112 1
119 30 113 1
120 30 114 1
121 31 115 1
122 32 116 1
123 32 117 1
124 33 118 1
125 33 119 1
126 36 120 1
127 36 121 1
128 37 122 1
129 37 123 1
130 37 124 1
131 41 125 1
132 41 126 1
133 41 127 1
134 42 128 1
135 43 129 1
136 44 130 1
137 44 131 1
138 44 132 1
139 45 133 1
140 45 134 1
141 45 135 1
142 48 136 1
143 48 137 1
144 48 138 1
145 51 139 1
146 53 140 1
147 54 141 1
148 54 142 1
149 54 143 1
150 55 144 1
151 56 145 1
152 56 146 1
153 56 147 1
154 57 148 1
155 58 149 1
156 60 150 1
157 64 151 1
158 64 152 1
159 65 153 1
160 66 154 1
161 66 155 1
162 67 156 1
163 67 157 1
164 70 158 1
165 70 159 1
166 71 160 1
167 71 161 1
168 71 162 1
169 75 163 1
170 75 164 1
171 75 165 1
172 76 166 1
173 77 167 1
174 78 168 1
175 78 169 1
176 78 170 1
177 79 171 1
178 79 172 1
179 79 173 1
180 82 174 1
181 82 175 1
182 82 176 1
183 85 177 1
184 87 178 1
185 88 179 1
186 88 180 1
187 88 181 1
188 89 182 1
189 90 183 1
190 90 184 1
191 90 185 1
@<TRIPOS>MOLECULE
FDBD00826
52 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -4.4723 3.8481 -0.0027 Cl 1 UNK -0.0835
2 O 1.9505 -3.0156 0.1569 O.2 1 UNK -0.2116
3 N -3.2131 -3.2799 -0.3402 N.4 1 UNK 0.2332
4 N1 0.6100 -1.1220 0.1014 N.am 1 UNK -0.0172
5 N2 0.4938 0.2373 0.0351 N.2 1 UNK -0.0051
6 C -0.6490 -1.8352 0.1770 C.3 1 UNK 0.1881
7 C1 -1.3813 -1.4127 1.4547 C.3 1 UNK 0.0165
8 C2 -1.4809 -1.5403 -1.0744 C.3 1 UNK 0.0516
9 C3 -2.6178 -2.2355 1.8053 C.3 1 UNK -0.0064
10 C4 -2.4985 -2.6262 -1.4407 C.3 1 UNK -0.0259
11 C5 -3.6730 -2.3642 0.7044 C.3 1 UNK -0.0319
12 C6 1.8313 -1.7936 0.0979 C.2 1 UNK 0.4404
13 C7 -4.3169 -4.0822 -0.8706 C.3 1 UNK -0.0431
14 C8 3.0468 -0.9640 0.0193 C.ar 1 UNK 0.1005
15 C9 1.5586 0.9708 -0.0345 C.2 1 UNK 0.1193
16 C10 2.9240 0.4191 -0.0470 C.ar 1 UNK 0.0192
17 C11 1.3682 2.4678 -0.1055 C.3 1 UNK 0.0211
18 C12 4.3140 -1.5578 0.0117 C.ar 1 UNK -0.0441
19 C13 4.0667 1.2209 -0.1210 C.ar 1 UNK -0.0518
20 C14 -0.0871 2.8127 -0.0799 C.ar 1 UNK -0.0413
21 C15 5.4543 -0.7580 -0.0622 C.ar 1 UNK -0.0608
22 C16 5.3305 0.6285 -0.1284 C.ar 1 UNK -0.0611
23 C17 -0.7256 3.0342 1.1378 C.ar 1 UNK -0.0568
24 C18 -0.7976 2.9098 -1.2738 C.ar 1 UNK -0.0568
25 C19 -2.0829 3.3548 1.1618 C.ar 1 UNK -0.0431
26 C20 -2.1549 3.2304 -1.2500 C.ar 1 UNK -0.0431
27 C21 -2.7977 3.4530 -0.0322 C.ar 1 UNK 0.0410
28 H -2.5384 -3.8883 0.1235 H 1 UNK 0.2030
29 H1 -0.4815 -2.8913 0.2159 H 1 UNK 0.1088
30 H2 -1.6855 -0.3934 1.3387 H 1 UNK 0.0332
31 H3 -0.6886 -1.5674 2.2554 H 1 UNK 0.0332
32 H4 -0.8101 -1.4209 -1.8994 H 1 UNK 0.0383
33 H5 -2.0466 -0.6580 -0.8589 H 1 UNK 0.0383
34 H6 -3.0841 -1.7801 2.6539 H 1 UNK 0.0319
35 H7 -2.2623 -3.2292 1.9814 H 1 UNK 0.0319
36 H8 -3.2317 -2.1772 -2.0776 H 1 UNK 0.0816
37 H9 -1.9182 -3.4044 -1.8906 H 1 UNK 0.0816
38 H10 -4.5804 -2.7406 1.1284 H 1 UNK 0.0814
39 H11 -3.8410 -1.4004 0.2710 H 1 UNK 0.0814
40 H12 -5.0226 -3.4411 -1.3562 H 1 UNK 0.0777
41 H13 -4.7990 -4.6003 -0.0681 H 1 UNK 0.0777
42 H14 -3.9358 -4.7916 -1.5752 H 1 UNK 0.0777
43 H15 1.8012 2.8352 -1.0124 H 1 UNK 0.0379
44 H16 1.8454 2.9178 0.7399 H 1 UNK 0.0379
45 H17 4.4045 -2.5847 0.0606 H 1 UNK 0.0627
46 H18 3.9761 2.2478 -0.1700 H 1 UNK 0.0624
47 H19 6.3901 -1.1932 -0.0679 H 1 UNK 0.0618
48 H20 6.1753 1.2187 -0.1830 H 1 UNK 0.0618
49 H21 -0.1957 2.9613 2.0204 H 1 UNK 0.0621
50 H22 -0.3209 2.7449 -2.1741 H 1 UNK 0.0621
51 H23 -2.5584 3.5194 2.0628 H 1 UNK 0.0632
52 H24 -2.6835 3.3029 -2.1333 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 27 1
2 2 12 2
3 3 10 1
4 3 11 1
5 3 13 1
6 4 5 1
7 4 6 1
8 4 12 am
9 5 15 2
10 6 7 1
11 6 8 1
12 7 9 1
13 8 10 1
14 9 11 1
15 12 14 1
16 14 16 ar
17 14 18 ar
18 15 16 1
19 15 17 1
20 16 19 ar
21 17 20 1
22 18 21 ar
23 19 22 ar
24 20 23 ar
25 20 24 ar
26 21 22 ar
27 23 25 ar
28 24 26 ar
29 25 27 ar
30 26 27 ar
31 3 28 1
32 6 29 1
33 7 30 1
34 7 31 1
35 8 32 1
36 8 33 1
37 9 34 1
38 9 35 1
39 10 36 1
40 10 37 1
41 11 38 1
42 11 39 1
43 13 40 1
44 13 41 1
45 13 42 1
46 17 43 1
47 17 44 1
48 18 45 1
49 19 46 1
50 21 47 1
51 22 48 1
52 23 49 1
53 24 50 1
54 25 51 1
55 26 52 1
@<TRIPOS>MOLECULE
FDBD00827
51 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -7.0846 -1.4757 1.9034 F 1 UNK -0.2055
2 F1 7.9957 0.9111 0.9707 F 1 UNK -0.2055
3 O -2.0406 -2.3232 -2.4107 O.2 1 UNK -0.2749
4 O1 2.8880 -2.6239 0.9142 O.3 1 UNK -0.3872
5 O2 -1.4680 5.6215 -0.2991 O.3 1 UNK -0.5068
6 N -2.2134 -0.8071 -0.6152 N.am 1 UNK -0.2630
7 C -0.2925 -0.7954 -1.3532 C.3 1 UNK 0.0592
8 C1 -1.0254 -0.0622 -0.2200 C.3 1 UNK 0.0671
9 C2 0.8234 -1.7590 -0.9663 C.3 1 UNK -0.0372
10 C3 -1.6340 -1.4853 -1.6384 C.2 1 UNK 0.2255
11 C4 -1.1445 1.4692 -0.2414 C.ar 1 UNK -0.0257
12 C5 2.1102 -0.9851 -0.6765 C.3 1 UNK -0.0219
13 C6 -3.4286 -0.9732 0.0124 C.ar 1 UNK 0.0371
14 C7 3.2764 -1.8877 -0.2472 C.3 1 UNK 0.0802
15 C8 -0.8211 2.2244 0.8948 C.ar 1 UNK -0.0533
16 C9 -1.5786 2.1334 -1.3975 C.ar 1 UNK -0.0533
17 C10 -4.3081 -1.9903 -0.3906 C.ar 1 UNK -0.0375
18 C11 -3.8097 -0.1295 1.0673 C.ar 1 UNK -0.0375
19 C12 4.5452 -1.1354 0.0802 C.ar 1 UNK -0.0190
20 C13 -0.9294 3.6149 0.8754 C.ar 1 UNK -0.0199
21 C14 -1.6869 3.5240 -1.4168 C.ar 1 UNK -0.0199
22 C15 -1.3623 4.2647 -0.2803 C.ar 1 UNK 0.1169
23 C16 -5.5379 -2.1594 0.2456 C.ar 1 UNK -0.0247
24 C17 -5.0395 -0.2985 1.7036 C.ar 1 UNK -0.0247
25 C18 5.4664 -0.8907 -0.9247 C.ar 1 UNK -0.0534
26 C19 4.7619 -0.7053 1.3788 C.ar 1 UNK -0.0534
27 C20 -5.9036 -1.3133 1.2926 C.ar 1 UNK 0.1235
28 C21 6.6375 -0.1961 -0.6224 C.ar 1 UNK -0.0261
29 C22 5.9332 -0.0107 1.6811 C.ar 1 UNK -0.0261
30 C23 6.8709 0.2438 0.6805 C.ar 1 UNK 0.1234
31 H 2.0734 -3.1163 0.7274 H 1 UNK 0.2102
32 H1 -1.2499 6.1190 0.4644 H 1 UNK 0.2921
33 H2 0.2677 -0.2486 -2.0826 H 1 UNK 0.0416
34 H3 -0.6225 -0.0701 0.7712 H 1 UNK 0.0561
35 H4 0.9954 -2.4426 -1.7713 H 1 UNK 0.0274
36 H5 0.5328 -2.2962 -0.0877 H 1 UNK 0.0274
37 H6 1.9160 -0.2843 0.1084 H 1 UNK 0.0294
38 H7 2.4011 -0.5009 -1.5853 H 1 UNK 0.0294
39 H8 3.4894 -2.5224 -1.0819 H 1 UNK 0.0643
40 H9 -0.5004 1.7478 1.7521 H 1 UNK 0.0622
41 H10 -1.8198 1.5893 -2.2406 H 1 UNK 0.0622
42 H11 -4.0424 -2.6188 -1.1648 H 1 UNK 0.0637
43 H12 -3.1741 0.6230 1.3751 H 1 UNK 0.0637
44 H13 -0.6892 4.1629 1.7162 H 1 UNK 0.0654
45 H14 -2.0072 4.0048 -2.2720 H 1 UNK 0.0654
46 H15 -6.1772 -2.9104 -0.0583 H 1 UNK 0.0647
47 H16 -5.3100 0.3273 2.4784 H 1 UNK 0.0647
48 H17 5.2882 -1.2188 -1.8868 H 1 UNK 0.0622
49 H18 4.0643 -0.8967 2.1148 H 1 UNK 0.0622
50 H19 7.3313 -0.0076 -1.3627 H 1 UNK 0.0646
51 H20 6.1059 0.3148 2.6451 H 1 UNK 0.0646
@<TRIPOS>BOND
1 1 27 1
2 2 30 1
3 3 10 2
4 4 14 1
5 5 22 1
6 6 8 1
7 6 10 am
8 6 13 1
9 7 8 1
10 7 9 1
11 7 10 1
12 8 11 1
13 9 12 1
14 11 15 ar
15 11 16 ar
16 12 14 1
17 13 17 ar
18 13 18 ar
19 14 19 1
20 15 20 ar
21 16 21 ar
22 17 23 ar
23 18 24 ar
24 19 25 ar
25 19 26 ar
26 20 22 ar
27 21 22 ar
28 23 27 ar
29 24 27 ar
30 25 28 ar
31 26 29 ar
32 28 30 ar
33 29 30 ar
34 4 31 1
35 5 32 1
36 7 33 1
37 8 34 1
38 9 35 1
39 9 36 1
40 12 37 1
41 12 38 1
42 14 39 1
43 15 40 1
44 16 41 1
45 17 42 1
46 18 43 1
47 20 44 1
48 21 45 1
49 23 46 1
50 24 47 1
51 25 48 1
52 26 49 1
53 28 50 1
54 29 51 1
@<TRIPOS>MOLECULE
FDBD00828
34 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.3006 -2.5693 -1.0135 O.co2 1 UNK -0.5444
2 O1 2.7892 2.2945 2.5269 O.co2 1 UNK -0.5444
3 O2 -4.2591 -2.6115 0.9969 O.co2 1 UNK -0.5444
4 O3 -2.8314 2.2980 -2.5113 O.co2 1 UNK -0.5444
5 O4 3.6728 -0.5503 -1.8455 O.co2 1 UNK -0.5444
6 O5 2.3546 2.4467 0.3020 O.co2 1 UNK -0.5444
7 O6 -3.6584 -0.5906 1.8441 O.co2 1 UNK -0.5444
8 O7 -2.3925 2.4427 -0.2867 O.co2 1 UNK -0.5444
9 N 1.8588 -0.2550 0.1985 N.4 1 UNK 0.2472
10 N1 -1.8527 -0.2518 -0.2013 N.4 1 UNK 0.2472
11 C 0.4559 -0.2596 0.6117 C.3 1 UNK 0.0100
12 C1 -0.4534 -0.2292 -0.6132 C.3 1 UNK 0.0100
13 C2 2.2848 -1.6020 -0.1790 C.3 1 UNK 0.0092
14 C3 2.7056 0.2674 1.2702 C.3 1 UNK 0.0092
15 C4 -2.2591 -1.6090 0.1663 C.3 1 UNK 0.0092
16 C5 -2.7117 0.2645 -1.2682 C.3 1 UNK 0.0092
17 C6 3.4776 -1.4924 -1.0881 C.2 1 UNK 0.0863
18 C7 2.5818 1.7658 1.2941 C.2 1 UNK 0.0863
19 C8 -3.4514 -1.5237 1.0786 C.2 1 UNK 0.0863
20 C9 -2.6120 1.7648 -1.2825 C.2 1 UNK 0.0863
21 H 1.9542 0.3537 -0.6144 H 1 UNK 0.2043
22 H1 -1.9546 0.3496 0.6163 H 1 UNK 0.2043
23 H2 0.2627 0.6014 1.2169 H 1 UNK 0.0868
24 H3 0.2592 -1.1504 1.1710 H 1 UNK 0.0868
25 H4 -0.2637 0.6631 -1.1724 H 1 UNK 0.0868
26 H5 -0.2533 -1.0885 -1.2186 H 1 UNK 0.0868
27 H6 1.4881 -2.1021 -0.6889 H 1 UNK 0.0879
28 H7 2.5428 -2.1617 0.6957 H 1 UNK 0.0879
29 H8 3.7241 -0.0071 1.0908 H 1 UNK 0.0879
30 H9 2.3969 -0.1394 2.2105 H 1 UNK 0.0879
31 H10 -1.4543 -2.1019 0.6705 H 1 UNK 0.0879
32 H11 -2.5109 -2.1652 -0.7124 H 1 UNK 0.0879
33 H12 -3.7252 -0.0275 -1.0878 H 1 UNK 0.0879
34 H13 -2.3992 -0.1311 -2.2120 H 1 UNK 0.0879
@<TRIPOS>BOND
1 1 17 ar
2 2 18 ar
3 3 19 ar
4 4 20 ar
5 5 17 ar
6 6 18 ar
7 7 19 ar
8 8 20 ar
9 9 11 1
10 9 13 1
11 9 14 1
12 10 12 1
13 10 15 1
14 10 16 1
15 11 12 1
16 13 17 1
17 14 18 1
18 15 19 1
19 16 20 1
20 9 21 1
21 10 22 1
22 11 23 1
23 11 24 1
24 12 25 1
25 12 26 1
26 13 27 1
27 13 28 1
28 14 29 1
29 14 30 1
30 15 31 1
31 15 32 1
32 16 33 1
33 16 34 1
@<TRIPOS>MOLECULE
FDBD00829
76 79 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.0685 -1.8310 -2.2478 O.3 1 UNK -0.3935
2 O1 5.1909 -0.0906 2.2597 O.3 1 UNK -0.3935
3 O2 -5.0698 1.8294 -2.2481 O.3 1 UNK -0.3935
4 O3 -5.1895 0.0940 2.2616 O.3 1 UNK -0.3935
5 N -0.5136 -2.9420 0.0026 N.pl3 1 UNK -0.3134
6 N1 0.5136 2.9416 0.0019 N.pl3 1 UNK -0.3134
7 N2 1.5964 -1.9105 0.0047 N.ar 1 UNK -0.1972
8 N3 -1.5964 1.9101 0.0029 N.ar 1 UNK -0.1972
9 N4 1.7580 0.4838 0.0039 N.ar 1 UNK -0.2092
10 N5 -1.7580 -0.4842 0.0037 N.ar 1 UNK -0.2092
11 N6 3.6868 -0.8508 0.0027 N.pl3 1 UNK -0.2952
12 N7 -3.6869 0.8512 0.0025 N.pl3 1 UNK -0.2952
13 C 0.0570 -4.1272 0.6586 C.3 1 UNK 0.0136
14 C1 -1.4416 -3.1940 -1.1057 C.3 1 UNK 0.0136
15 C2 -0.0579 4.1269 0.6570 C.3 1 UNK 0.0136
16 C3 1.4430 3.1934 -1.1053 C.3 1 UNK 0.0136
17 C4 -1.0503 -5.0824 1.0985 C.3 1 UNK -0.0371
18 C5 -2.5490 -4.1537 -0.6725 C.3 1 UNK -0.0371
19 C6 1.0488 5.0822 1.0981 C.3 1 UNK -0.0371
20 C7 2.5498 4.1532 -0.6709 C.3 1 UNK -0.0371
21 C8 -1.9803 -5.4269 -0.0584 C.3 1 UNK -0.0502
22 C9 1.9803 5.4265 -0.0578 C.3 1 UNK -0.0502
23 C10 0.2547 -1.7712 0.0045 C.ar 1 UNK 0.1528
24 C11 -0.2547 1.7707 0.0031 C.ar 1 UNK 0.1528
25 C12 0.4134 0.5612 0.0037 C.ar 1 UNK 0.1360
26 C13 -0.4134 -0.5617 0.0040 C.ar 1 UNK 0.1360
27 C14 2.2786 -0.7562 0.0044 C.ar 1 UNK 0.2204
28 C15 -2.2786 0.7558 0.0032 C.ar 1 UNK 0.2204
29 C16 4.3342 -2.1471 0.0172 C.3 1 UNK 0.0381
30 C17 4.5020 0.3469 0.0006 C.3 1 UNK 0.0381
31 C18 -4.3336 2.1477 0.0161 C.3 1 UNK 0.0381
32 C19 -4.5025 -0.3463 0.0024 C.3 1 UNK 0.0381
33 C20 4.3728 -2.7244 -1.3876 C.3 1 UNK 0.0600
34 C21 4.6198 0.8978 1.4116 C.3 1 UNK 0.0600
35 C22 -4.3730 2.7234 -1.3894 C.3 1 UNK 0.0600
36 C23 -4.6195 -0.8955 1.4141 C.3 1 UNK 0.0600
37 H 5.0933 -2.1993 -3.1448 H 1 UNK 0.2095
38 H1 5.2663 0.2608 3.1607 H 1 UNK 0.2095
39 H2 -5.0951 2.1968 -3.1455 H 1 UNK 0.2095
40 H3 -5.2643 -0.2564 3.1630 H 1 UNK 0.2095
41 H4 0.6171 -3.8189 1.5166 H 1 UNK 0.0464
42 H5 0.6939 -4.6335 -0.0364 H 1 UNK 0.0464
43 H6 -0.9033 -3.6247 -1.9240 H 1 UNK 0.0464
44 H7 -1.8853 -2.2664 -1.4017 H 1 UNK 0.0464
45 H8 -0.6191 3.8188 1.5144 H 1 UNK 0.0464
46 H9 -0.6939 4.6330 -0.0388 H 1 UNK 0.0464
47 H10 0.9057 3.6239 -1.9244 H 1 UNK 0.0464
48 H11 1.8871 2.2658 -1.4005 H 1 UNK 0.0464
49 H12 -1.6200 -4.6198 1.8771 H 1 UNK 0.0280
50 H13 -0.5962 -5.9868 1.4460 H 1 UNK 0.0280
51 H14 -3.1373 -4.4135 -1.5276 H 1 UNK 0.0280
52 H15 -3.1460 -3.6632 0.0677 H 1 UNK 0.0280
53 H16 1.6176 4.6197 1.8775 H 1 UNK 0.0280
54 H17 0.5942 5.9867 1.4448 H 1 UNK 0.0280
55 H18 3.1392 4.4129 -1.5254 H 1 UNK 0.0280
56 H19 3.1458 3.6628 0.0702 H 1 UNK 0.0280
57 H20 -2.7835 -6.0347 0.3026 H 1 UNK 0.0266
58 H21 -1.4275 -5.9582 -0.8048 H 1 UNK 0.0266
59 H22 2.7831 6.0344 0.3041 H 1 UNK 0.0266
60 H23 1.4285 5.9576 -0.8050 H 1 UNK 0.0266
61 H24 3.7885 -2.8085 0.6572 H 1 UNK 0.0487
62 H25 5.3351 -2.0358 0.3788 H 1 UNK 0.0487
63 H26 4.0490 1.0828 -0.6304 H 1 UNK 0.0487
64 H27 5.4784 0.1066 -0.3653 H 1 UNK 0.0487
65 H28 -3.7871 2.8096 0.6550 H 1 UNK 0.0487
66 H29 -5.3342 2.0373 0.3787 H 1 UNK 0.0487
67 H30 -4.0501 -1.0830 -0.6281 H 1 UNK 0.0487
68 H31 -5.4790 -0.1061 -0.3630 H 1 UNK 0.0487
69 H32 4.8759 -3.6686 -1.3716 H 1 UNK 0.0573
70 H33 3.3735 -2.8590 -1.7457 H 1 UNK 0.0573
71 H34 5.2449 1.7662 1.4045 H 1 UNK 0.0573
72 H35 3.6481 1.1610 1.7742 H 1 UNK 0.0573
73 H36 -4.8756 3.6679 -1.3741 H 1 UNK 0.0573
74 H37 -3.3739 2.8570 -1.7484 H 1 UNK 0.0573
75 H38 -5.2450 -1.7636 1.4084 H 1 UNK 0.0573
76 H39 -3.6477 -1.1587 1.7763 H 1 UNK 0.0573
@<TRIPOS>BOND
1 1 33 1
2 2 34 1
3 3 35 1
4 4 36 1
5 5 13 1
6 5 14 1
7 5 23 1
8 6 15 1
9 6 16 1
10 6 24 1
11 7 23 ar
12 7 27 ar
13 8 24 ar
14 8 28 ar
15 9 25 ar
16 9 27 ar
17 10 26 ar
18 10 28 ar
19 11 27 1
20 11 29 1
21 11 30 1
22 12 28 1
23 12 31 1
24 12 32 1
25 13 17 1
26 14 18 1
27 15 19 1
28 16 20 1
29 17 21 1
30 18 21 1
31 19 22 1
32 20 22 1
33 23 26 ar
34 24 25 ar
35 25 26 ar
36 29 33 1
37 30 34 1
38 31 35 1
39 32 36 1
40 1 37 1
41 2 38 1
42 3 39 1
43 4 40 1
44 13 41 1
45 13 42 1
46 14 43 1
47 14 44 1
48 15 45 1
49 15 46 1
50 16 47 1
51 16 48 1
52 17 49 1
53 17 50 1
54 18 51 1
55 18 52 1
56 19 53 1
57 19 54 1
58 20 55 1
59 20 56 1
60 21 57 1
61 21 58 1
62 22 59 1
63 22 60 1
64 29 61 1
65 29 62 1
66 30 63 1
67 30 64 1
68 31 65 1
69 31 66 1
70 32 67 1
71 32 68 1
72 33 69 1
73 33 70 1
74 34 71 1
75 34 72 1
76 35 73 1
77 35 74 1
78 36 75 1
79 36 76 1
@<TRIPOS>MOLECULE
FDBD00830
125 129 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 1.3223 -1.8342 1.0489 O.3 1 UNK -0.4383
2 O1 4.7087 -2.0930 -0.5052 O.3 1 UNK -0.4568
3 O2 9.9461 0.3407 -0.8929 O.3 1 UNK -0.3418
4 O3 8.7278 2.7951 -1.0690 O.3 1 UNK -0.3742
5 O4 10.3625 -1.9480 -0.5386 O.3 1 UNK -0.3454
6 O5 5.4770 -0.1857 1.4979 O.2 1 UNK -0.2968
7 O6 -0.5741 -0.9795 0.1699 O.2 1 UNK -0.2262
8 O7 12.2248 1.0010 0.6361 O.3 1 UNK -0.3813
9 O8 7.8126 -1.4159 1.2005 O.2 1 UNK -0.2962
10 O9 4.8581 -3.8553 0.9100 O.2 1 UNK -0.2501
11 N 1.3824 0.2171 0.3483 N.am 1 UNK -0.2598
12 N1 14.1455 -1.1047 1.1632 N.4 1 UNK 0.2351
13 N2 -0.4686 6.0827 0.7602 N.4 1 UNK -0.1872
14 N3 -0.6086 7.9939 -0.1840 N.4 1 UNK -0.3031
15 N4 -4.1599 10.2175 -1.2377 N.3 1 UNK -0.2626
16 C 2.7007 0.0624 0.9116 C.3 1 UNK 0.0814
17 C1 2.7174 -1.4826 0.9702 C.3 1 UNK 0.1678
18 C2 3.8050 0.7873 0.1077 C.3 1 UNK 0.0375
19 C3 3.2776 -2.1215 -0.3269 C.3 1 UNK 0.1439
20 C4 7.9624 1.6354 -1.4404 C.3 1 UNK 0.0937
21 C5 6.1592 1.7869 0.3779 C.3 1 UNK 0.0177
22 C6 5.1745 0.7054 0.7228 C.2 1 UNK 0.1409
23 C7 6.4605 1.8371 -1.1328 C.3 1 UNK -0.0123
24 C8 8.5201 0.3719 -0.7390 C.3 1 UNK 0.0996
25 C9 3.4320 -1.9856 2.2381 C.3 1 UNK -0.0194
26 C10 0.6003 -0.8653 0.4801 C.2 1 UNK 0.4039
27 C11 0.8678 1.4395 -0.2399 C.3 1 UNK 0.0185
28 C12 3.7731 0.4853 -1.4034 C.3 1 UNK -0.0538
29 C13 2.6470 -3.4925 -0.6564 C.3 1 UNK -0.0146
30 C14 7.8593 -0.9717 -1.1436 C.3 1 UNK 0.0445
31 C15 8.1250 1.4914 -2.9661 C.3 1 UNK -0.0333
32 C16 10.5432 -0.6234 -0.0178 C.3 1 UNK 0.1909
33 C17 5.6175 3.1528 0.8392 C.3 1 UNK -0.0556
34 C18 0.7259 2.5113 0.8559 C.3 1 UNK -0.0313
35 C19 12.0484 -0.3154 0.1060 C.3 1 UNK 0.1482
36 C20 12.6950 -1.3419 1.0563 C.3 1 UNK 0.0124
37 C21 7.5319 -1.7941 0.0743 C.2 1 UNK 0.1521
38 C22 6.8531 -3.1155 -0.1512 C.3 1 UNK 0.1120
39 C23 12.3868 -2.7684 0.5576 C.3 1 UNK 0.0190
40 C24 3.0654 -3.9325 -2.0717 C.3 1 UNK -0.0618
41 C25 5.3774 -3.0564 0.1459 C.2 1 UNK 0.3176
42 C26 6.6323 -0.8323 -2.0668 C.3 1 UNK -0.0532
43 C27 10.8637 -2.9275 0.3800 C.3 1 UNK 0.0642
44 C28 0.2277 3.8239 0.2252 C.3 1 UNK 0.0084
45 C29 7.5505 -4.2180 0.6707 C.3 1 UNK -0.0454
46 C30 8.7540 2.9921 0.3503 C.3 1 UNK 0.0373
47 C31 10.5703 -4.3336 -0.1736 C.3 1 UNK -0.0384
48 C32 0.0816 4.8932 1.3234 C.3 1 UNK 0.1520
49 C33 14.7339 -1.9447 2.2171 C.3 1 UNK -0.0430
50 C34 14.8450 -1.3313 -0.1117 C.3 1 UNK -0.0430
51 C35 -1.7910 6.3151 0.6596 C.3 1 UNK 0.1966
52 C36 0.2795 7.0832 0.2560 C.3 1 UNK 0.2458
53 C37 -1.8625 7.5635 0.0428 C.3 1 UNK 0.1164
54 C38 -3.1028 8.2935 -0.3048 C.3 1 UNK 0.0223
55 C39 -4.3548 7.7411 -0.0252 C.3 1 UNK -0.0496
56 C40 -3.0332 9.5469 -0.9182 C.3 1 UNK 0.0368
57 C41 -5.5074 8.4527 -0.3649 C.3 1 UNK -0.0430
58 C42 -5.3797 9.7022 -0.9769 C.3 1 UNK 0.0276
59 H 11.8180 1.6475 0.0383 H 1 UNK 0.2103
60 H1 14.2662 -0.1223 1.4095 H 1 UNK 0.2031
61 H2 -0.3745 8.8502 -0.6097 H 1 UNK 0.1711
62 H3 2.9057 0.5206 1.8565 H 1 UNK 0.0549
63 H4 3.5512 1.8241 0.1818 H 1 UNK 0.0394
64 H5 2.9430 -1.4365 -1.0777 H 1 UNK 0.0775
65 H6 7.0735 1.5618 0.8862 H 1 UNK 0.0376
66 H7 5.9030 1.0649 -1.6204 H 1 UNK 0.0300
67 H8 6.1814 2.8065 -1.4895 H 1 UNK 0.0300
68 H9 8.2584 0.4630 0.2945 H 1 UNK 0.0632
69 H10 3.0062 -1.5133 3.0986 H 1 UNK 0.0270
70 H11 4.4734 -1.7470 2.1790 H 1 UNK 0.0270
71 H12 3.3130 -3.0460 2.3177 H 1 UNK 0.0270
72 H13 -0.0889 1.2493 -0.6797 H 1 UNK 0.0466
73 H14 1.5427 1.7858 -0.9945 H 1 UNK 0.0466
74 H15 4.0185 -0.5433 -1.5668 H 1 UNK 0.0237
75 H16 4.4849 1.1060 -1.9063 H 1 UNK 0.0237
76 H17 2.7937 0.6835 -1.7861 H 1 UNK 0.0237
77 H18 1.5809 -3.4136 -0.6095 H 1 UNK 0.0299
78 H19 2.9864 -4.2173 0.0537 H 1 UNK 0.0299
79 H20 8.5921 -1.4839 -1.7314 H 1 UNK 0.0401
80 H21 7.7396 2.3645 -3.4498 H 1 UNK 0.0258
81 H22 7.5864 0.6302 -3.3025 H 1 UNK 0.0258
82 H23 9.1619 1.3795 -3.2053 H 1 UNK 0.0258
83 H24 10.0766 -0.5692 0.9436 H 1 UNK 0.0939
84 H25 4.7041 3.3665 0.3245 H 1 UNK 0.0236
85 H26 6.3368 3.9141 0.6203 H 1 UNK 0.0236
86 H27 5.4353 3.1267 1.8932 H 1 UNK 0.0236
87 H28 1.6761 2.6760 1.3194 H 1 UNK 0.0282
88 H29 0.0239 2.1793 1.5920 H 1 UNK 0.0282
89 H30 12.5092 -0.3734 -0.8579 H 1 UNK 0.0702
90 H31 12.2824 -1.2312 2.0373 H 1 UNK 0.0879
91 H32 6.9422 -3.3558 -1.1901 H 1 UNK 0.0489
92 H33 12.7397 -3.4813 1.2732 H 1 UNK 0.0346
93 H34 12.8764 -2.9344 -0.3792 H 1 UNK 0.0346
94 H35 2.7274 -3.2096 -2.7845 H 1 UNK 0.0231
95 H36 2.6280 -4.8835 -2.2934 H 1 UNK 0.0231
96 H37 4.1315 -4.0101 -2.1205 H 1 UNK 0.0231
97 H38 5.8487 -0.3245 -1.5443 H 1 UNK 0.0237
98 H39 6.2941 -1.8043 -2.3598 H 1 UNK 0.0237
99 H40 6.9026 -0.2714 -2.9370 H 1 UNK 0.0237
100 H41 10.3847 -2.7918 1.3271 H 1 UNK 0.0596
101 H42 -0.7210 3.6587 -0.2412 H 1 UNK 0.0327
102 H43 0.9307 4.1581 -0.5090 H 1 UNK 0.0327
103 H44 7.4694 -3.9909 1.7132 H 1 UNK 0.0242
104 H45 8.5834 -4.2683 0.3959 H 1 UNK 0.0242
105 H46 7.0827 -5.1599 0.4734 H 1 UNK 0.0242
106 H47 9.3325 3.8627 0.5789 H 1 UNK 0.0524
107 H48 9.1940 2.1378 0.8209 H 1 UNK 0.0524
108 H49 7.7551 3.1228 0.7107 H 1 UNK 0.0524
109 H50 11.0557 -4.4529 -1.1197 H 1 UNK 0.0255
110 H51 9.5144 -4.4553 -0.2967 H 1 UNK 0.0255
111 H52 10.9368 -5.0700 0.5107 H 1 UNK 0.0255
112 H53 -0.5682 4.5289 2.0915 H 1 UNK 0.1031
113 H54 1.0429 5.1085 1.7411 H 1 UNK 0.1031
114 H55 14.6091 -2.9764 1.9621 H 1 UNK 0.0778
115 H56 14.2439 -1.7454 3.1472 H 1 UNK 0.0778
116 H57 15.7768 -1.7236 2.3088 H 1 UNK 0.0778
117 H58 14.7379 -2.3561 -0.4001 H 1 UNK 0.0778
118 H59 15.8832 -1.1003 0.0051 H 1 UNK 0.0778
119 H60 14.4225 -0.7022 -0.8671 H 1 UNK 0.0778
120 H61 -2.5692 5.7109 0.9669 H 1 UNK 0.1399
121 H62 1.3092 7.1392 0.2159 H 1 UNK 0.1598
122 H63 -4.4274 6.8167 0.4277 H 1 UNK 0.0625
123 H64 -2.1127 9.9633 -1.1287 H 1 UNK 0.0836
124 H65 -6.4412 8.0608 -0.1665 H 1 UNK 0.0633
125 H66 -6.2255 10.2358 -1.2317 H 1 UNK 0.0829
@<TRIPOS>BOND
1 17 1 1
2 26 1 1
3 19 2 1
4 2 41 1
5 4 46 1
6 32 5 1
7 5 43 1
8 22 6 2
9 26 7 2
10 37 9 2
11 41 10 2
12 11 26 am
13 27 11 1
14 12 49 1
15 12 50 1
16 13 48 1
17 51 13 1
18 13 52 1
19 14 52 1
20 53 14 1
21 56 15 1
22 15 58 1
23 11 16 1
24 16 17 1
25 16 18 1
26 17 19 1
27 17 25 1
28 18 22 1
29 18 28 1
30 19 29 1
31 20 4 1
32 23 20 1
33 20 24 1
34 20 31 1
35 22 21 1
36 21 23 1
37 21 33 1
38 24 3 1
39 24 30 1
40 34 27 1
41 29 40 1
42 37 30 1
43 30 42 1
44 3 32 1
45 32 35 1
46 44 34 1
47 35 8 1
48 35 36 1
49 36 12 1
50 36 39 1
51 38 37 1
52 41 38 1
53 38 45 1
54 43 39 1
55 43 47 1
56 48 44 1
57 53 51 1
58 54 53 1
59 54 55 1
60 54 56 1
61 55 57 1
62 57 58 1
63 8 59 1
64 12 60 1
65 14 61 1
66 16 62 1
67 18 63 1
68 19 64 1
69 21 65 1
70 23 66 1
71 23 67 1
72 24 68 1
73 25 69 1
74 25 70 1
75 25 71 1
76 27 72 1
77 27 73 1
78 28 74 1
79 28 75 1
80 28 76 1
81 29 77 1
82 29 78 1
83 30 79 1
84 31 80 1
85 31 81 1
86 31 82 1
87 32 83 1
88 33 84 1
89 33 85 1
90 33 86 1
91 34 87 1
92 34 88 1
93 35 89 1
94 36 90 1
95 38 91 1
96 39 92 1
97 39 93 1
98 40 94 1
99 40 95 1
100 40 96 1
101 42 97 1
102 42 98 1
103 42 99 1
104 43 100 1
105 44 101 1
106 44 102 1
107 45 103 1
108 45 104 1
109 45 105 1
110 46 106 1
111 46 107 1
112 46 108 1
113 47 109 1
114 47 110 1
115 47 111 1
116 48 112 1
117 48 113 1
118 49 114 1
119 49 115 1
120 49 116 1
121 50 117 1
122 50 118 1
123 50 119 1
124 51 120 1
125 52 121 1
126 55 122 1
127 56 123 1
128 57 124 1
129 58 125 1
@<TRIPOS>MOLECULE
FDBD00831
46 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.6386 0.7554 -1.1201 O.3 1 UNK -0.3760
2 O1 6.2927 0.2345 -0.1534 O.3 1 UNK -0.5068
3 C -2.2464 0.3876 -0.5904 C.3 1 UNK 0.0111
4 C1 -1.5687 -0.7806 0.1613 C.3 1 UNK -0.0286
5 C2 -0.0661 -0.8643 -0.1173 C.3 1 UNK -0.0305
6 C3 -3.7375 0.1400 -0.2097 C.3 1 UNK 0.1317
7 C4 0.6102 0.4559 0.3603 C.3 1 UNK -0.0125
8 C5 -1.6073 1.7016 -0.1072 C.3 1 UNK -0.0433
9 C6 -2.4468 -1.9816 -0.1806 C.3 1 UNK -0.0458
10 C7 -0.0745 1.6968 -0.2712 C.3 1 UNK -0.0453
11 C8 -3.8704 -1.4017 -0.3128 C.3 1 UNK -0.0118
12 C9 0.5960 -2.0468 0.5939 C.3 1 UNK -0.0454
13 C10 -2.0889 0.3105 -2.1382 C.3 1 UNK -0.0558
14 C11 2.1258 0.3961 0.1867 C.ar 1 UNK -0.0406
15 C12 2.0537 -2.1623 0.1589 C.3 1 UNK -0.0270
16 C13 2.7934 -0.8471 0.1353 C.ar 1 UNK -0.0405
17 C14 -4.0856 0.5812 1.1554 C.1 1 UNK -0.0704
18 C15 2.9024 1.5682 0.1634 C.ar 1 UNK -0.0546
19 C16 4.1933 -0.8862 0.0085 C.ar 1 UNK -0.0167
20 C17 4.2932 1.5150 0.0473 C.ar 1 UNK -0.0199
21 C18 4.9386 0.2882 -0.0357 C.ar 1 UNK 0.1171
22 C19 -4.3686 0.9396 2.2656 C.1 1 UNK -0.1163
23 H -4.4251 0.4769 -2.0244 H 1 UNK 0.2114
24 H1 6.7256 -0.5946 -0.2092 H 1 UNK 0.2921
25 H2 -1.5306 -0.6785 1.2257 H 1 UNK 0.0310
26 H3 0.0611 -1.0071 -1.1701 H 1 UNK 0.0310
27 H4 0.4606 0.5662 1.4140 H 1 UNK 0.0352
28 H5 -1.8430 1.8397 0.9274 H 1 UNK 0.0272
29 H6 -1.9997 2.4976 -0.7049 H 1 UNK 0.0272
30 H7 -2.4080 -2.7118 0.6005 H 1 UNK 0.0269
31 H8 -2.1266 -2.4756 -1.0741 H 1 UNK 0.0269
32 H9 0.1546 1.7152 -1.3162 H 1 UNK 0.0271
33 H10 0.3001 2.5584 0.2409 H 1 UNK 0.0271
34 H11 -4.2922 -1.6727 -1.2581 H 1 UNK 0.0303
35 H12 -4.5132 -1.7837 0.4526 H 1 UNK 0.0303
36 H13 0.0777 -2.9483 0.3417 H 1 UNK 0.0271
37 H14 0.5547 -1.8906 1.6516 H 1 UNK 0.0271
38 H15 -2.5273 -0.5974 -2.4965 H 1 UNK 0.0236
39 H16 -1.0497 0.3293 -2.3923 H 1 UNK 0.0236
40 H17 -2.5815 1.1466 -2.5889 H 1 UNK 0.0236
41 H18 2.0788 -2.5802 -0.8258 H 1 UNK 0.0313
42 H19 2.5443 -2.7804 0.8815 H 1 UNK 0.0313
43 H20 2.4354 2.4858 0.2335 H 1 UNK 0.0622
44 H21 4.6741 -1.7973 -0.0526 H 1 UNK 0.0657
45 H22 4.8420 2.3886 0.0232 H 1 UNK 0.0654
46 H23 -4.6029 1.2364 3.1849 H 1 UNK 0.1229
@<TRIPOS>BOND
1 1 6 1
2 2 21 1
3 3 4 1
4 3 6 1
5 3 8 1
6 3 13 1
7 4 5 1
8 4 9 1
9 5 7 1
10 5 12 1
11 6 11 1
12 6 17 1
13 7 10 1
14 7 14 1
15 8 10 1
16 9 11 1
17 12 15 1
18 14 16 ar
19 14 18 ar
20 15 16 1
21 16 19 ar
22 17 22 3
23 18 20 ar
24 19 21 ar
25 20 21 ar
26 1 23 1
27 2 24 1
28 4 25 1
29 5 26 1
30 7 27 1
31 8 28 1
32 8 29 1
33 9 30 1
34 9 31 1
35 10 32 1
36 10 33 1
37 11 34 1
38 11 35 1
39 12 36 1
40 12 37 1
41 13 38 1
42 13 39 1
43 13 40 1
44 15 41 1
45 15 42 1
46 18 43 1
47 19 44 1
48 20 45 1
49 22 46 1
@<TRIPOS>MOLECULE
FDBD00832
54 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 0.9191 -1.9713 -0.3670 F 1 UNK -0.2335
2 F1 1.9091 2.5345 0.6021 F 1 UNK -0.2395
3 O -3.1086 2.3970 0.3805 O.2 1 UNK -0.2960
4 O1 -5.4466 1.6255 -0.5247 O.co2 1 UNK -0.5489
5 O2 -5.9878 -0.4817 0.1802 O.co2 1 UNK -0.5489
6 N 2.7743 -0.0474 0.1009 N.4 1 UNK 0.2493
7 N1 5.5823 -0.5238 0.2503 N.4 1 UNK 0.2364
8 N2 -1.9086 -1.4292 -0.3630 N.4 1 UNK 0.2407
9 C 5.0426 0.3687 -0.7815 C.3 1 UNK 0.0156
10 C1 3.7200 0.9974 -0.3181 C.3 1 UNK 0.0125
11 C2 3.3006 -1.0404 1.0427 C.3 1 UNK 0.0099
12 C3 4.6334 -1.5957 0.5435 C.3 1 UNK 0.0079
13 C4 1.4107 0.2667 0.1144 C.3 1 UNK 0.0484
14 C5 6.0728 1.4527 -1.0937 C.3 1 UNK -0.0167
15 C6 0.4624 -0.7323 -0.1283 C.3 1 UNK 0.1882
16 C7 -0.9157 -0.4508 -0.1230 C.3 1 UNK 0.0262
17 C8 1.0052 1.5724 0.3687 C.3 1 UNK 0.1469
18 C9 -1.3005 0.8848 0.1378 C.3 1 UNK 0.0668
19 C10 -0.3502 1.8859 0.3812 C.3 1 UNK -0.0015
20 C11 -1.5192 -2.8120 -0.6326 C.3 1 UNK -0.0344
21 C12 -2.7419 1.2499 0.1571 C.2 1 UNK 0.1555
22 C13 -3.2421 -1.0624 -0.3415 C.3 1 UNK -0.0165
23 C14 -3.7186 0.1654 -0.1068 C.3 1 UNK 0.0970
24 C15 -1.4249 -3.6209 0.6446 C.3 1 UNK -0.0245
25 C16 -5.1677 0.3669 -0.1238 C.2 1 UNK 0.0571
26 H 2.7113 -0.6328 -0.7320 H 1 UNK 0.2043
27 H1 5.7572 0.0121 1.1004 H 1 UNK 0.2020
28 H2 6.4516 -0.9351 -0.0896 H 1 UNK 0.2020
29 H3 -2.2835 -2.3754 -0.4303 H 1 UNK 0.2038
30 H4 4.8421 -0.1964 -1.6677 H 1 UNK 0.0901
31 H5 3.9107 1.6516 0.5069 H 1 UNK 0.0871
32 H6 3.2929 1.5458 -1.1315 H 1 UNK 0.0871
33 H7 2.5985 -1.8422 1.1383 H 1 UNK 0.0868
34 H8 3.4545 -0.5706 1.9916 H 1 UNK 0.0868
35 H9 5.0491 -2.2321 1.2965 H 1 UNK 0.0867
36 H10 4.4535 -2.1418 -0.3589 H 1 UNK 0.0867
37 H11 0.3436 0.2276 0.1832 H 1 UNK 0.0911
38 H12 6.2744 2.0188 -0.2084 H 1 UNK 0.0286
39 H13 5.6886 2.1020 -1.8524 H 1 UNK 0.0286
40 H14 6.9770 0.9966 -1.4390 H 1 UNK 0.0286
41 H15 -0.5800 -0.4913 -0.1124 H 1 UNK 0.0768
42 H16 -1.0286 -1.4924 -0.3404 H 1 UNK 0.0889
43 H17 1.9657 1.1017 0.3427 H 1 UNK 0.0710
44 H18 -0.4679 0.2196 0.0416 H 1 UNK 0.0435
45 H19 -0.4999 2.6418 -0.3612 H 1 UNK 0.0304
46 H20 -0.5320 2.1570 1.4002 H 1 UNK 0.0304
47 H21 -0.5658 -2.8164 -1.1182 H 1 UNK 0.0812
48 H22 -2.2665 -3.2557 -1.2568 H 1 UNK 0.0812
49 H23 -3.6914 -1.6843 0.4043 H 1 UNK 0.0825
50 H24 -3.4706 -1.1492 -1.3832 H 1 UNK 0.0825
51 H25 -4.1888 1.1102 0.0697 H 1 UNK 0.0491
52 H26 -0.6814 -3.1926 1.2839 H 1 UNK 0.0281
53 H27 -1.1549 -4.6291 0.4091 H 1 UNK 0.0281
54 H28 -2.3717 -3.6123 1.1429 H 1 UNK 0.0281
@<TRIPOS>BOND
1 1 15 1
2 2 17 1
3 3 21 2
4 4 25 ar
5 5 25 ar
6 6 10 1
7 6 11 1
8 6 13 1
9 7 9 1
10 7 12 1
11 8 16 1
12 8 20 1
13 8 22 1
14 9 10 1
15 9 14 1
16 11 12 1
17 13 15 1
18 13 17 1
19 15 16 1
20 16 18 1
21 17 19 1
22 18 19 1
23 18 21 1
24 20 24 1
25 21 23 1
26 22 23 1
27 23 25 1
28 6 26 1
29 7 27 1
30 7 28 1
31 8 29 1
32 9 30 1
33 10 31 1
34 10 32 1
35 11 33 1
36 11 34 1
37 12 35 1
38 12 36 1
39 13 37 1
40 14 38 1
41 14 39 1
42 14 40 1
43 15 41 1
44 16 42 1
45 17 43 1
46 18 44 1
47 19 45 1
48 19 46 1
49 20 47 1
50 20 48 1
51 22 49 1
52 22 50 1
53 23 51 1
54 24 52 1
55 24 53 1
56 24 54 1
@<TRIPOS>MOLECULE
FDBD00833
47 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.2917 -1.0492 1.3768 O.3 1 UNK -0.3874
2 O1 -1.5573 -0.0964 -0.2814 O.3 1 UNK -0.4588
3 O2 -0.5392 -0.9251 1.6109 O.2 1 UNK -0.2501
4 N -5.2330 0.0767 -0.0322 N.4 1 UNK 0.2333
5 C 1.8615 -1.2738 0.0351 C.3 1 UNK 0.0830
6 C1 3.0777 -1.2262 -0.8862 C.3 1 UNK -0.0229
7 C2 1.3843 -2.7162 -0.1186 C.3 1 UNK -0.0229
8 C3 3.7584 -2.5798 -0.6835 C.3 1 UNK -0.0503
9 C4 2.6749 -3.5319 -0.1753 C.3 1 UNK -0.0503
10 C5 0.8011 -0.2441 -0.3214 C.3 1 UNK 0.1100
11 C6 1.2974 1.1881 -0.1612 C.ar 1 UNK -0.0310
12 C7 -0.4825 -0.4793 0.4721 C.2 1 UNK 0.3176
13 C8 1.9980 1.7688 -1.1972 C.ar 1 UNK -0.0577
14 C9 1.0300 1.8567 1.0146 C.ar 1 UNK -0.0577
15 C10 -2.8357 -0.2432 0.3454 C.3 1 UNK 0.1320
16 C11 2.4526 3.0794 -1.0504 C.ar 1 UNK -0.0615
17 C12 1.4845 3.1673 1.1614 C.ar 1 UNK -0.0615
18 C13 2.1958 3.7785 0.1289 C.ar 1 UNK -0.0617
19 C14 -3.9110 0.2245 -0.6224 C.3 1 UNK 0.0027
20 C15 -6.2687 0.5431 -0.9572 C.3 1 UNK -0.0432
21 C16 -5.4804 -1.3180 0.3419 C.3 1 UNK -0.0432
22 H 2.9689 -1.7023 1.6128 H 1 UNK 0.2102
23 H1 -5.2681 0.6503 0.8105 H 1 UNK 0.2029
24 H2 3.7328 -0.4271 -0.6082 H 1 UNK 0.0293
25 H3 2.8103 -1.0520 -1.9075 H 1 UNK 0.0293
26 H4 0.8197 -2.8355 -1.0197 H 1 UNK 0.0293
27 H5 0.7397 -3.0225 0.6786 H 1 UNK 0.0293
28 H6 4.5450 -2.4950 0.0369 H 1 UNK 0.0266
29 H7 4.1947 -2.9364 -1.5931 H 1 UNK 0.0266
30 H8 2.5626 -4.3580 -0.8460 H 1 UNK 0.0266
31 H9 2.9261 -3.9321 0.7847 H 1 UNK 0.0266
32 H10 0.5803 -0.3752 -1.3601 H 1 UNK 0.0491
33 H11 2.1828 1.2431 -2.0658 H 1 UNK 0.0621
34 H12 0.5029 1.3957 1.7727 H 1 UNK 0.0621
35 H13 -2.8702 0.3496 1.2355 H 1 UNK 0.0752
36 H14 -2.9991 -1.2687 0.6034 H 1 UNK 0.0752
37 H15 2.9789 3.5317 -1.8143 H 1 UNK 0.0618
38 H16 1.2945 3.6847 2.0339 H 1 UNK 0.0618
39 H17 2.5321 4.7481 0.2376 H 1 UNK 0.0618
40 H18 -3.7456 1.2545 -0.8604 H 1 UNK 0.0848
41 H19 -3.8606 -0.3736 -1.5082 H 1 UNK 0.0848
42 H20 -6.2448 -0.0496 -1.8477 H 1 UNK 0.0777
43 H21 -6.0892 1.5682 -1.2061 H 1 UNK 0.0777
44 H22 -7.2286 0.4515 -0.4934 H 1 UNK 0.0777
45 H23 -5.4468 -1.9333 -0.5329 H 1 UNK 0.0777
46 H24 -6.4448 -1.3992 0.7982 H 1 UNK 0.0777
47 H25 -4.7303 -1.6402 1.0336 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 5 1
2 2 12 1
3 2 15 1
4 3 12 2
5 4 19 1
6 4 20 1
7 4 21 1
8 5 6 1
9 5 7 1
10 5 10 1
11 6 8 1
12 7 9 1
13 8 9 1
14 10 11 1
15 10 12 1
16 11 13 ar
17 11 14 ar
18 13 16 ar
19 14 17 ar
20 15 19 1
21 16 18 ar
22 17 18 ar
23 1 22 1
24 4 23 1
25 6 24 1
26 6 25 1
27 7 26 1
28 7 27 1
29 8 28 1
30 8 29 1
31 9 30 1
32 9 31 1
33 10 32 1
34 13 33 1
35 14 34 1
36 15 35 1
37 15 36 1
38 16 37 1
39 17 38 1
40 18 39 1
41 19 40 1
42 19 41 1
43 20 42 1
44 20 43 1
45 20 44 1
46 21 45 1
47 21 46 1
48 21 47 1
@<TRIPOS>MOLECULE
FDBD00834
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.4422 -2.3525 -0.0816 O.3 1 UNK -0.4914
2 O1 -4.0171 -1.0917 -0.9227 O.2 1 UNK -0.2758
3 N -3.0693 0.8849 -0.1634 N.am 1 UNK -0.3153
4 C -0.1069 1.0635 -0.1113 C.3 1 UNK -0.0135
5 C1 1.2803 0.5054 0.0311 C.ar 1 UNK -0.0343
6 C2 0.1980 2.5734 -0.2270 C.3 1 UNK -0.0421
7 C3 1.4746 2.8248 0.5849 C.3 1 UNK -0.0269
8 C4 2.1790 1.5136 0.4223 C.ar 1 UNK -0.0434
9 C5 -0.9074 0.5636 -1.3044 C.3 1 UNK -0.0305
10 C6 1.7513 -0.7791 -0.1093 C.ar 1 UNK 0.0012
11 C7 1.0805 -2.0285 -0.5235 C.3 1 UNK 0.0104
12 C8 3.1008 -1.0355 0.1088 C.ar 1 UNK 0.1241
13 C9 3.5302 1.2535 0.6491 C.ar 1 UNK -0.0548
14 C10 -2.2955 1.1878 -1.3868 C.3 1 UNK 0.0121
15 C11 2.1671 -3.0324 -0.1382 C.3 1 UNK 0.0937
16 C12 4.0052 -0.0474 0.4762 C.ar 1 UNK -0.0194
17 C13 -3.8543 -0.2322 -0.0610 C.2 1 UNK 0.2128
18 C14 -4.5233 -0.2840 1.3002 C.3 1 UNK 0.0211
19 C15 -5.4353 -1.4872 1.4567 C.3 1 UNK -0.0570
20 H -3.0185 1.5047 0.5998 H 1 UNK 0.1487
21 H1 -0.7386 0.7690 0.7006 H 1 UNK 0.0350
22 H2 -0.6128 3.1457 0.1729 H 1 UNK 0.0274
23 H3 0.3262 2.8645 -1.2486 H 1 UNK 0.0274
24 H4 1.2536 3.0275 1.6120 H 1 UNK 0.0313
25 H5 2.0419 3.6732 0.2636 H 1 UNK 0.0313
26 H6 -1.0140 -0.4980 -1.2241 H 1 UNK 0.0286
27 H7 -0.3752 0.8429 -2.1896 H 1 UNK 0.0286
28 H8 0.8764 -2.0436 -1.5737 H 1 UNK 0.0347
29 H9 0.1215 -2.2007 -0.0813 H 1 UNK 0.0347
30 H10 4.1684 2.0105 0.9400 H 1 UNK 0.0622
31 H11 -2.1997 2.2485 -1.4900 H 1 UNK 0.0462
32 H12 -2.8096 0.7815 -2.2327 H 1 UNK 0.0462
33 H13 1.9427 -3.4530 0.8197 H 1 UNK 0.0700
34 H14 2.2085 -3.8154 -0.8663 H 1 UNK 0.0700
35 H15 5.0030 -0.2695 0.6177 H 1 UNK 0.0654
36 H16 -5.1037 0.6053 1.4309 H 1 UNK 0.0356
37 H17 -3.7521 -0.3637 2.0376 H 1 UNK 0.0356
38 H18 -6.2199 -1.4369 0.7309 H 1 UNK 0.0234
39 H19 -5.8582 -1.4887 2.4396 H 1 UNK 0.0234
40 H20 -4.8707 -2.3842 1.3100 H 1 UNK 0.0234
@<TRIPOS>BOND
1 1 12 1
2 1 15 1
3 2 17 2
4 3 14 1
5 3 17 am
6 4 5 1
7 4 6 1
8 4 9 1
9 5 8 ar
10 5 10 ar
11 6 7 1
12 7 8 1
13 8 13 ar
14 9 14 1
15 10 11 1
16 10 12 ar
17 11 15 1
18 12 16 ar
19 13 16 ar
20 17 18 1
21 18 19 1
22 3 20 1
23 4 21 1
24 6 22 1
25 6 23 1
26 7 24 1
27 7 25 1
28 9 26 1
29 9 27 1
30 11 28 1
31 11 29 1
32 13 30 1
33 14 31 1
34 14 32 1
35 15 33 1
36 15 34 1
37 16 35 1
38 18 36 1
39 18 37 1
40 19 38 1
41 19 39 1
42 19 40 1
@<TRIPOS>MOLECULE
FDBD00835
42 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.1345 0.3073 0.8004 O.3 1 UNK -0.4115
2 O1 3.2688 -0.4833 -1.3821 O.2 1 UNK -0.2260
3 N -3.2500 -0.7827 -1.0070 N.4 1 UNK 0.2494
4 N1 -2.2173 1.3840 -0.0244 N.pl3 1 UNK -0.2914
5 N2 5.1194 -0.5333 0.0161 N.am 1 UNK -0.2839
6 C -1.7224 -0.8243 0.8390 C.3 1 UNK 0.0601
7 C1 -2.8316 0.0562 0.1433 C.3 1 UNK 0.0583
8 C2 -1.7270 -2.1532 0.0775 C.3 1 UNK 0.0038
9 C3 -0.4849 0.0030 0.6162 C.ar 1 UNK -0.0096
10 C4 -3.0876 -2.1754 -0.5933 C.3 1 UNK -0.0292
11 C5 -0.8472 1.2620 0.1219 C.ar 1 UNK 0.0378
12 C6 -2.0015 -1.0151 2.3333 C.3 1 UNK -0.0484
13 C7 -4.6063 -0.5012 -1.4548 C.3 1 UNK -0.0412
14 C8 0.8391 -0.3389 0.8518 C.ar 1 UNK -0.0135
15 C9 -2.8841 2.4926 -0.6563 C.3 1 UNK 0.0056
16 C10 0.1362 2.2048 -0.1411 C.ar 1 UNK -0.0368
17 C11 1.8245 0.6090 0.5813 C.ar 1 UNK 0.1336
18 C12 1.4753 1.8731 0.0882 C.ar 1 UNK -0.0174
19 C13 3.8038 -0.2630 -0.2994 C.2 1 UNK 0.4053
20 C14 6.0582 -1.1217 -0.9106 C.3 1 UNK 0.0032
21 H -2.6680 -0.5731 -1.8180 H 1 UNK 0.2051
22 H1 5.4355 -0.3132 0.9221 H 1 UNK 0.1517
23 H2 -3.7505 0.2993 0.6346 H 1 UNK 0.1088
24 H3 -1.6188 -2.9789 0.7494 H 1 UNK 0.0328
25 H4 -0.9188 -2.2361 -0.6188 H 1 UNK 0.0328
26 H5 -3.0938 -2.8340 -1.4366 H 1 UNK 0.0815
27 H6 -3.8735 -2.5299 0.0405 H 1 UNK 0.0815
28 H7 -2.8850 -1.6056 2.4586 H 1 UNK 0.0241
29 H8 -2.1425 -0.0600 2.7946 H 1 UNK 0.0241
30 H9 -1.1719 -1.5129 2.7904 H 1 UNK 0.0241
31 H10 -5.2928 -0.6960 -0.6575 H 1 UNK 0.0778
32 H11 -4.8431 -1.1265 -2.2901 H 1 UNK 0.0778
33 H12 -4.6799 0.5258 -1.7459 H 1 UNK 0.0778
34 H13 1.0878 -1.2712 1.2179 H 1 UNK 0.0658
35 H14 -3.9418 2.3326 -0.6334 H 1 UNK 0.0429
36 H15 -2.5575 2.5733 -1.6720 H 1 UNK 0.0429
37 H16 -2.6486 3.3957 -0.1331 H 1 UNK 0.0429
38 H17 -0.1171 3.1382 -0.5011 H 1 UNK 0.0637
39 H18 2.2139 2.5666 -0.1078 H 1 UNK 0.0655
40 H19 5.5706 -1.3025 -1.8457 H 1 UNK 0.0427
41 H20 6.4203 -2.0465 -0.5125 H 1 UNK 0.0427
42 H21 6.8792 -0.4520 -1.0601 H 1 UNK 0.0427
@<TRIPOS>BOND
1 1 17 1
2 1 19 1
3 2 19 2
4 3 7 1
5 3 10 1
6 3 13 1
7 4 7 1
8 4 11 1
9 4 15 1
10 5 19 am
11 5 20 1
12 6 7 1
13 6 8 1
14 6 9 1
15 6 12 1
16 8 10 1
17 9 11 ar
18 9 14 ar
19 11 16 ar
20 14 17 ar
21 16 18 ar
22 17 18 ar
23 3 21 1
24 5 22 1
25 7 23 1
26 8 24 1
27 8 25 1
28 10 26 1
29 10 27 1
30 12 28 1
31 12 29 1
32 12 30 1
33 13 31 1
34 13 32 1
35 13 33 1
36 14 34 1
37 15 35 1
38 15 36 1
39 15 37 1
40 16 38 1
41 18 39 1
42 20 40 1
43 20 41 1
44 20 42 1
@<TRIPOS>MOLECULE
FDBD00836
49 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 6.1548 -1.5357 1.7576 O.co2 1 UNK -0.5452
2 O1 6.1024 -2.3834 -0.3561 O.co2 1 UNK -0.5452
3 C -4.6584 0.6629 0.5917 C.3 1 UNK -0.0099
4 C1 -5.7876 -0.3212 1.0033 C.3 1 UNK -0.0436
5 C2 -6.1120 -1.3160 -0.0966 C.3 1 UNK -0.0486
6 C3 -3.4887 -0.0723 -0.1040 C.2 1 UNK -0.0427
7 C4 -4.8813 -2.1467 -0.4275 C.3 1 UNK -0.0314
8 C5 -3.5946 -1.3537 -0.5372 C.2 1 UNK -0.0689
9 C6 -4.2104 1.3671 1.8959 C.3 1 UNK -0.0558
10 C7 -5.2430 1.7271 -0.3653 C.3 1 UNK -0.0558
11 C8 -2.2758 0.7080 -0.2857 C.2 1 UNK -0.0579
12 C9 -2.4903 -2.1643 -1.1759 C.3 1 UNK -0.0432
13 C10 -1.0433 0.1969 -0.1334 C.2 1 UNK -0.0586
14 C11 0.2193 0.9178 -0.2978 C.2 1 UNK -0.0504
15 C12 0.1413 2.3797 -0.6746 C.3 1 UNK -0.0397
16 C13 1.4386 0.3600 -0.1336 C.2 1 UNK -0.0588
17 C14 2.7434 0.9818 -0.2719 C.2 1 UNK -0.0613
18 C15 3.8899 0.3066 -0.0787 C.2 1 UNK -0.0588
19 C16 5.2535 0.8385 -0.1868 C.2 1 UNK -0.0488
20 C17 5.4005 2.2870 -0.5765 C.3 1 UNK -0.0397
21 C18 6.2795 -0.0047 0.0466 C.2 1 UNK -0.0364
22 C19 6.1620 -1.4356 0.4065 C.2 1 UNK 0.0648
23 H -6.6691 0.2414 1.2297 H 1 UNK 0.0274
24 H1 -5.4476 -0.8729 1.8547 H 1 UNK 0.0274
25 H2 -6.4276 -0.7866 -0.9712 H 1 UNK 0.0269
26 H3 -6.8943 -1.9653 0.2371 H 1 UNK 0.0269
27 H4 -5.0516 -2.6372 -1.3631 H 1 UNK 0.0310
28 H5 -4.7484 -2.8285 0.3863 H 1 UNK 0.0310
29 H6 -3.8027 0.6432 2.5702 H 1 UNK 0.0238
30 H7 -5.0531 1.8439 2.3514 H 1 UNK 0.0238
31 H8 -3.4658 2.1008 1.6674 H 1 UNK 0.0238
32 H9 -5.5579 1.2560 -1.2730 H 1 UNK 0.0238
33 H10 -4.4943 2.4593 -0.5846 H 1 UNK 0.0238
34 H11 -6.0815 2.2025 0.0993 H 1 UNK 0.0238
35 H12 -2.3662 1.7030 -0.5443 H 1 UNK 0.0621
36 H13 -1.6014 -1.5716 -1.2353 H 1 UNK 0.0275
37 H14 -2.7883 -2.4599 -2.1601 H 1 UNK 0.0275
38 H15 -2.2994 -3.0353 -0.5844 H 1 UNK 0.0275
39 H16 -0.9807 -0.8004 0.1244 H 1 UNK 0.0620
40 H17 -0.8844 2.6700 -0.7668 H 1 UNK 0.0278
41 H18 0.6411 2.5346 -1.6079 H 1 UNK 0.0278
42 H19 0.6120 2.9692 0.0842 H 1 UNK 0.0278
43 H20 1.4433 -0.6393 0.1240 H 1 UNK 0.0620
44 H21 2.7927 1.9802 -0.5283 H 1 UNK 0.0618
45 H22 3.8018 -0.6906 0.1720 H 1 UNK 0.0620
46 H23 4.4313 2.7233 -0.6998 H 1 UNK 0.0278
47 H24 5.9422 2.3556 -1.4967 H 1 UNK 0.0278
48 H25 5.9323 2.8105 0.1904 H 1 UNK 0.0278
49 H26 7.2328 0.3826 -0.0329 H 1 UNK 0.0638
@<TRIPOS>BOND
1 1 22 ar
2 2 22 ar
3 3 4 1
4 3 6 1
5 3 9 1
6 3 10 1
7 4 5 1
8 5 7 1
9 6 8 2
10 6 11 1
11 7 8 1
12 8 12 1
13 11 13 2
14 13 14 1
15 14 15 1
16 14 16 2
17 16 17 1
18 17 18 2
19 18 19 1
20 19 20 1
21 19 21 2
22 21 22 1
23 4 23 1
24 4 24 1
25 5 25 1
26 5 26 1
27 7 27 1
28 7 28 1
29 9 29 1
30 9 30 1
31 9 31 1
32 10 32 1
33 10 33 1
34 10 34 1
35 11 35 1
36 12 36 1
37 12 37 1
38 12 38 1
39 13 39 1
40 15 40 1
41 15 41 1
42 15 42 1
43 16 43 1
44 17 44 1
45 18 45 1
46 20 46 1
47 20 47 1
48 20 48 1
49 21 49 1
@<TRIPOS>MOLECULE
FDBD00837
50 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.8151 3.3368 0.9059 O.3 1 UNK -0.3819
2 O1 2.8156 -3.3889 0.5834 O.3 1 UNK -0.4951
3 O2 -2.2576 -2.8257 1.6873 O.3 1 UNK -0.5049
4 O3 -3.2315 -0.8373 -2.9284 O.2 1 UNK -0.2792
5 N 0.5285 2.3873 -0.3861 N.4 1 UNK 0.2313
6 N1 -2.8740 -2.0869 -0.9507 N.am 1 UNK -0.2852
7 C 1.8773 2.9144 -0.1591 C.3 1 UNK -0.0214
8 C1 2.9019 2.0496 -0.9159 C.3 1 UNK 0.0152
9 C2 -0.4502 3.1363 0.3842 C.3 1 UNK -0.0025
10 C3 -1.8637 2.5902 0.1485 C.3 1 UNK 0.1197
11 C4 1.9033 4.3769 -0.6037 C.3 1 UNK -0.0213
12 C5 2.8784 0.5942 -0.5143 C.ar 1 UNK -0.0418
13 C6 -1.9713 1.1369 0.5551 C.ar 1 UNK -0.0121
14 C7 -2.3713 0.2002 -0.3822 C.ar 1 UNK -0.0311
15 C8 2.0464 -0.2830 -1.1911 C.ar 1 UNK -0.0549
16 C9 3.6899 0.1629 0.5226 C.ar 1 UNK -0.0549
17 C10 -1.6666 0.7753 1.8560 C.ar 1 UNK -0.0524
18 C11 -2.4699 -1.1396 -0.0069 C.ar 1 UNK 0.0755
19 C12 -1.7649 -0.5646 2.2312 C.ar 1 UNK -0.0180
20 C13 2.0251 -1.6276 -0.8209 C.ar 1 UNK -0.0197
21 C14 3.6688 -1.1819 0.8927 C.ar 1 UNK -0.0197
22 C15 -2.1667 -1.5220 1.2998 C.ar 1 UNK 0.1380
23 C16 2.8363 -2.0772 0.2209 C.ar 1 UNK 0.1201
24 C17 -3.2104 -1.8761 -2.2834 C.2 1 UNK 0.2042
25 C18 1.9417 -4.2501 -0.1448 C.3 1 UNK 0.0788
26 H -2.7616 4.2733 0.6591 H 1 UNK 0.2105
27 H1 -2.5262 -3.4796 1.0723 H 1 UNK 0.2922
28 H2 0.4994 1.4078 -0.1030 H 1 UNK 0.2017
29 H3 0.3038 2.4752 -1.3772 H 1 UNK 0.2017
30 H4 -2.9271 -3.0174 -0.6336 H 1 UNK 0.1546
31 H5 2.1401 2.8753 0.8774 H 1 UNK 0.0851
32 H6 3.8802 2.4379 -0.7233 H 1 UNK 0.0368
33 H7 2.6438 2.0931 -1.9534 H 1 UNK 0.0368
34 H8 -0.4175 4.1640 0.0881 H 1 UNK 0.0843
35 H9 -0.2146 3.0400 1.4235 H 1 UNK 0.0843
36 H10 -2.0657 2.6795 -0.8985 H 1 UNK 0.0698
37 H11 1.6429 4.4394 -1.6396 H 1 UNK 0.0284
38 H12 2.8851 4.7766 -0.4580 H 1 UNK 0.0284
39 H13 1.2001 4.9383 -0.0246 H 1 UNK 0.0284
40 H14 -2.5940 0.4897 -1.3474 H 1 UNK 0.0641
41 H15 1.4485 0.0551 -1.9613 H 1 UNK 0.0621
42 H16 4.3037 0.8298 1.0161 H 1 UNK 0.0621
43 H17 -1.3702 1.4887 2.5403 H 1 UNK 0.0622
44 H18 -1.5403 -0.8476 3.1979 H 1 UNK 0.0655
45 H19 1.4091 -2.2899 -1.3178 H 1 UNK 0.0654
46 H20 4.2691 -1.5144 1.6635 H 1 UNK 0.0654
47 H21 -3.4830 -2.7230 -2.8064 H 1 UNK 0.1255
48 H22 2.0218 -5.2460 0.2381 H 1 UNK 0.0660
49 H23 2.2143 -4.2427 -1.1795 H 1 UNK 0.0660
50 H24 0.9336 -3.9074 -0.0391 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 10 1
2 2 23 1
3 2 25 1
4 3 22 1
5 4 24 2
6 5 7 1
7 5 9 1
8 6 18 1
9 6 24 am
10 7 8 1
11 7 11 1
12 8 12 1
13 9 10 1
14 10 13 1
15 12 15 ar
16 12 16 ar
17 13 14 ar
18 13 17 ar
19 14 18 ar
20 15 20 ar
21 16 21 ar
22 17 19 ar
23 18 22 ar
24 19 22 ar
25 20 23 ar
26 21 23 ar
27 1 26 1
28 3 27 1
29 5 28 1
30 5 29 1
31 6 30 1
32 7 31 1
33 8 32 1
34 8 33 1
35 9 34 1
36 9 35 1
37 10 36 1
38 11 37 1
39 11 38 1
40 11 39 1
41 14 40 1
42 15 41 1
43 16 42 1
44 17 43 1
45 19 44 1
46 20 45 1
47 21 46 1
48 24 47 1
49 25 48 1
50 25 49 1
51 25 50 1
@<TRIPOS>MOLECULE
FDBD00838
64 68 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.9976 -0.1963 -0.1721 O.3 1 UNK -0.4608
2 O1 -8.7529 1.1799 -0.6801 O.2 1 UNK -0.2927
3 O2 3.1651 -1.6896 -1.4874 O.2 1 UNK -0.2508
4 C -1.4961 -1.2385 -0.1894 C.3 1 UNK -0.0290
5 C1 -0.4516 -0.1452 0.1096 C.3 1 UNK 0.0081
6 C2 -2.8574 -0.9335 0.4377 C.3 1 UNK -0.0339
7 C3 -3.3868 0.4108 -0.1439 C.3 1 UNK -0.0314
8 C4 -0.9410 1.1657 -0.5181 C.3 1 UNK -0.0437
9 C5 0.7734 -0.7745 -0.5816 C.3 1 UNK 0.1087
10 C6 -0.7758 -2.5311 0.1846 C.3 1 UNK -0.0460
11 C7 -2.3430 1.5500 -0.0121 C.3 1 UNK -0.0488
12 C8 -4.7649 0.7886 0.4807 C.3 1 UNK -0.0160
13 C9 0.6906 -2.2661 -0.2023 C.3 1 UNK -0.0149
14 C10 -3.8738 -2.0513 0.1757 C.3 1 UNK -0.0460
15 C11 -0.1633 0.0816 1.6155 C.3 1 UNK -0.0559
16 C12 -5.2142 -1.7238 0.8240 C.3 1 UNK -0.0308
17 C13 -5.7431 -0.3763 0.3991 C.2 1 UNK -0.0629
18 C14 -5.3298 2.0586 -0.1888 C.3 1 UNK -0.0392
19 C15 -6.7938 2.2910 0.1401 C.3 1 UNK 0.0104
20 C16 -7.0244 -0.2524 0.0177 C.2 1 UNK -0.0197
21 C17 -7.6088 1.0832 -0.2426 C.2 1 UNK 0.1561
22 C18 3.1363 -0.7514 -0.7029 C.2 1 UNK 0.3077
23 C19 4.3490 -0.0250 -0.1672 C.3 1 UNK 0.0489
24 C20 5.6495 -0.5801 -0.7473 C.3 1 UNK -0.0176
25 C21 6.8546 0.1504 -0.2141 C.ar 1 UNK -0.0468
26 C22 7.3278 1.2678 -0.8866 C.ar 1 UNK -0.0586
27 C23 7.4726 -0.3050 0.9416 C.ar 1 UNK -0.0586
28 C24 8.4432 1.9443 -0.3930 C.ar 1 UNK -0.0615
29 C25 8.5880 0.3716 1.4352 C.ar 1 UNK -0.0615
30 C26 9.0733 1.4963 0.7678 C.ar 1 UNK -0.0617
31 H -1.8082 -1.3128 -1.2102 H 1 UNK 0.0310
32 H1 -2.7321 -0.8610 1.4979 H 1 UNK 0.0307
33 H2 -3.5448 0.2719 -1.1930 H 1 UNK 0.0309
34 H3 -0.9757 1.0495 -1.5812 H 1 UNK 0.0272
35 H4 -0.2609 1.9434 -0.2397 H 1 UNK 0.0272
36 H5 0.7554 -0.6127 -1.6391 H 1 UNK 0.0739
37 H6 -1.1706 -3.3594 -0.3658 H 1 UNK 0.0269
38 H7 -0.8899 -2.7816 1.2186 H 1 UNK 0.0269
39 H8 -2.2671 1.8209 1.0202 H 1 UNK 0.0268
40 H9 -2.6848 2.3597 -0.6224 H 1 UNK 0.0268
41 H10 -4.6192 1.0034 1.5187 H 1 UNK 0.0349
42 H11 1.3359 -2.4746 0.6254 H 1 UNK 0.0301
43 H12 0.9986 -2.8920 -1.0136 H 1 UNK 0.0301
44 H13 -3.5010 -2.9676 0.5834 H 1 UNK 0.0271
45 H14 -4.0165 -2.1458 -0.8805 H 1 UNK 0.0271
46 H15 -1.0219 0.5185 2.0812 H 1 UNK 0.0236
47 H16 0.6741 0.7389 1.7233 H 1 UNK 0.0236
48 H17 0.0570 -0.8560 2.0816 H 1 UNK 0.0236
49 H18 -5.0916 -1.7255 1.8870 H 1 UNK 0.0310
50 H19 -5.9189 -2.4653 0.5101 H 1 UNK 0.0310
51 H20 -5.2283 1.9607 -1.2495 H 1 UNK 0.0275
52 H21 -4.7772 2.8950 0.1854 H 1 UNK 0.0275
53 H22 -7.1474 3.1428 -0.4023 H 1 UNK 0.0345
54 H23 -6.8935 2.4617 1.1917 H 1 UNK 0.0345
55 H24 -7.6078 -1.0962 -0.0952 H 1 UNK 0.0652
56 H25 4.3727 -0.1301 0.8974 H 1 UNK 0.0381
57 H26 4.2717 1.0035 -0.4522 H 1 UNK 0.0381
58 H27 5.6254 -0.4782 -1.8122 H 1 UNK 0.0318
59 H28 5.7297 -1.6082 -0.4620 H 1 UNK 0.0318
60 H29 6.8583 1.5958 -1.7451 H 1 UNK 0.0620
61 H30 7.1100 -1.1375 1.4320 H 1 UNK 0.0620
62 H31 8.8023 2.7764 -0.8867 H 1 UNK 0.0618
63 H32 9.0542 0.0401 2.2941 H 1 UNK 0.0618
64 H33 9.8986 1.9969 1.1330 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 1
2 1 22 1
3 2 21 2
4 3 22 2
5 4 5 1
6 4 6 1
7 4 10 1
8 5 8 1
9 5 9 1
10 5 15 1
11 6 7 1
12 6 14 1
13 7 11 1
14 7 12 1
15 8 11 1
16 9 13 1
17 10 13 1
18 12 17 1
19 12 18 1
20 14 16 1
21 16 17 1
22 17 20 2
23 18 19 1
24 19 21 1
25 20 21 1
26 22 23 1
27 23 24 1
28 24 25 1
29 25 26 ar
30 25 27 ar
31 26 28 ar
32 27 29 ar
33 28 30 ar
34 29 30 ar
35 4 31 1
36 6 32 1
37 7 33 1
38 8 34 1
39 8 35 1
40 9 36 1
41 10 37 1
42 10 38 1
43 11 39 1
44 11 40 1
45 12 41 1
46 13 42 1
47 13 43 1
48 14 44 1
49 14 45 1
50 15 46 1
51 15 47 1
52 15 48 1
53 16 49 1
54 16 50 1
55 18 51 1
56 18 52 1
57 19 53 1
58 19 54 1
59 20 55 1
60 23 56 1
61 23 57 1
62 24 58 1
63 24 59 1
64 26 60 1
65 27 61 1
66 28 62 1
67 29 63 1
68 30 64 1
@<TRIPOS>MOLECULE
FDBD00839
41 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 12.8518 -9.5945 -0.5517 C.3 1 UNK 0.1089
2 H 12.9489 -9.4348 -1.6053 H 1 UNK 0.0697
3 O 12.8625 -8.2971 0.0593 O.3 1 UNK -0.3621
4 C1 13.9685 -7.5178 -0.4134 C.3 1 UNK 0.0887
5 H1 14.1188 -7.7359 -1.4501 H 1 UNK 0.0614
6 H2 13.7489 -6.4798 -0.2748 H 1 UNK 0.0614
7 C2 15.2626 -7.8655 0.3525 C.3 1 UNK -0.0084
8 H3 15.2995 -7.2623 1.2355 H 1 UNK 0.0837
9 H4 15.2503 -8.9066 0.5991 H 1 UNK 0.0837
10 N 16.4643 -7.5793 -0.4488 N.4 1 UNK 0.2325
11 H5 17.2742 -7.8361 0.1156 H 1 UNK 0.2028
12 C3 16.5623 -6.1477 -0.7707 C.3 1 UNK -0.0433
13 H6 16.5740 -5.5784 0.1352 H 1 UNK 0.0777
14 H7 17.4637 -5.9660 -1.3178 H 1 UNK 0.0777
15 H8 15.7204 -5.8570 -1.3637 H 1 UNK 0.0777
16 C4 16.4853 -8.3822 -1.6807 C.3 1 UNK -0.0433
17 H9 17.3869 -8.1826 -2.2212 H 1 UNK 0.0777
18 H10 16.4425 -9.4215 -1.4298 H 1 UNK 0.0777
19 H11 15.6417 -8.1267 -2.2874 H 1 UNK 0.0777
20 C5 14.0143 -10.4709 -0.0957 C.ar 1 UNK -0.0145
21 C6 14.2469 -10.6849 1.2658 C.ar 1 UNK -0.0558
22 H12 13.6395 -10.2367 1.9695 H 1 UNK 0.0621
23 C7 15.3014 -11.5054 1.6745 C.ar 1 UNK -0.0614
24 H13 15.4735 -11.6628 2.6798 H 1 UNK 0.0618
25 C8 16.1228 -12.1127 0.7211 C.ar 1 UNK -0.0617
26 H14 16.8918 -12.7317 1.0219 H 1 UNK 0.0618
27 C9 15.9034 -11.8822 -0.6394 C.ar 1 UNK -0.0614
28 H15 16.5205 -12.3175 -1.3428 H 1 UNK 0.0618
29 C10 14.8483 -11.0623 -1.0473 C.ar 1 UNK -0.0558
30 H16 14.6851 -10.8935 -2.0522 H 1 UNK 0.0621
31 C11 11.5467 -10.3145 -0.2292 C.ar 1 UNK -0.0145
32 C12 11.0248 -10.2820 1.0670 C.ar 1 UNK -0.0558
33 H17 11.5181 -9.7610 1.8087 H 1 UNK 0.0621
34 C13 9.8355 -10.9546 1.3590 C.ar 1 UNK -0.0614
35 H18 9.4522 -10.9342 2.3170 H 1 UNK 0.0618
36 C14 9.1657 -11.6549 0.3522 C.ar 1 UNK -0.0617
37 H19 8.2888 -12.1545 0.5678 H 1 UNK 0.0618
38 C15 9.6817 -11.6795 -0.9461 C.ar 1 UNK -0.0614
39 H20 9.1837 -12.1933 -1.6898 H 1 UNK 0.0618
40 C16 10.8720 -11.0084 -1.2373 C.ar 1 UNK -0.0558
41 H21 11.2528 -11.0251 -2.1963 H 1 UNK 0.0621
@<TRIPOS>BOND
1 1 31 1
2 1 20 1
3 1 3 1
4 31 40 ar
5 31 32 ar
6 20 29 ar
7 20 21 ar
8 3 4 1
9 40 38 ar
10 32 34 ar
11 29 27 ar
12 21 23 ar
13 4 7 1
14 38 36 ar
15 34 36 ar
16 27 25 ar
17 23 25 ar
18 7 10 1
19 10 16 1
20 10 12 1
21 1 2 1
22 40 41 1
23 32 33 1
24 29 30 1
25 21 22 1
26 4 6 1
27 4 5 1
28 38 39 1
29 34 35 1
30 27 28 1
31 23 24 1
32 36 37 1
33 25 26 1
34 7 9 1
35 7 8 1
36 10 11 1
37 16 19 1
38 16 18 1
39 16 17 1
40 12 15 1
41 12 14 1
42 12 13 1
@<TRIPOS>MOLECULE
FDBD00840
51 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.7417 -0.8546 -0.0167 O.3 1 UNK -0.4535
2 O1 2.2871 -0.0922 1.7652 O.3 1 UNK -0.3730
3 O2 -0.0249 -1.3669 2.1129 O.2 1 UNK -0.2472
4 N -3.9535 -0.3787 -0.6055 N.4 1 UNK 0.2417
5 C -2.8921 -1.4179 -0.9789 C.3 1 UNK 0.0076
6 C1 -1.9770 -1.5112 0.2379 C.3 1 UNK 0.1473
7 C2 -4.1025 -0.5548 0.9020 C.3 1 UNK -0.0269
8 C3 2.1583 -0.9491 -0.4389 C.3 1 UNK 0.0026
9 C4 -2.6894 -0.8113 1.3890 C.3 1 UNK 0.0298
10 C5 1.4395 -0.1220 0.6126 C.3 1 UNK 0.1902
11 C6 3.5458 -0.4143 -0.7797 C.3 1 UNK -0.0467
12 C7 2.4617 -2.3721 0.0191 C.3 1 UNK -0.0467
13 C8 4.2406 -1.5907 -1.4584 C.3 1 UNK -0.0527
14 C9 3.5349 -2.8503 -0.9533 C.3 1 UNK -0.0527
15 C10 -3.4917 1.0313 -0.9574 C.3 1 UNK -0.0414
16 C11 -5.2664 -0.6553 -1.3172 C.3 1 UNK -0.0414
17 C12 0.1593 -0.8534 1.0160 C.2 1 UNK 0.3445
18 C13 1.1474 1.3259 0.2417 C.ar 1 UNK -0.0051
19 C14 1.1936 2.2884 1.2288 C.ar 1 UNK -0.0553
20 C15 0.8463 1.6299 -1.0697 C.ar 1 UNK -0.0553
21 C16 0.9264 3.6146 0.8892 C.ar 1 UNK -0.0614
22 C17 0.5792 2.9563 -1.4092 C.ar 1 UNK -0.0614
23 C18 0.6193 3.9486 -0.4297 C.ar 1 UNK -0.0617
24 H 2.4978 -0.9997 2.0352 H 1 UNK 0.2113
25 H1 -2.3412 -1.0990 -1.8389 H 1 UNK 0.0852
26 H2 -3.3280 -2.3637 -1.2245 H 1 UNK 0.0852
27 H3 -1.7699 -2.5353 0.4688 H 1 UNK 0.0790
28 H4 -4.7377 -1.3863 1.1258 H 1 UNK 0.0816
29 H5 -4.5492 0.2966 1.3715 H 1 UNK 0.0816
30 H6 1.4775 -0.9087 -1.2634 H 1 UNK 0.0337
31 H7 -2.2021 0.1121 1.6230 H 1 UNK 0.0355
32 H8 -2.6802 -1.4055 2.2788 H 1 UNK 0.0355
33 H9 4.0695 -0.1238 0.1070 H 1 UNK 0.0269
34 H10 3.5096 0.4559 -1.4012 H 1 UNK 0.0269
35 H11 1.5884 -2.9870 -0.0454 H 1 UNK 0.0269
36 H12 2.7800 -2.4178 1.0396 H 1 UNK 0.0269
37 H13 5.2767 -1.6137 -1.1922 H 1 UNK 0.0265
38 H14 4.1870 -1.5138 -2.5243 H 1 UNK 0.0265
39 H15 3.0879 -3.3782 -1.7696 H 1 UNK 0.0265
40 H16 4.2217 -3.5200 -0.4793 H 1 UNK 0.0265
41 H17 -2.5665 1.2378 -0.4612 H 1 UNK 0.0778
42 H18 -4.2309 1.7378 -0.6422 H 1 UNK 0.0778
43 H19 -3.3536 1.1077 -2.0157 H 1 UNK 0.0778
44 H20 -5.6008 -1.6431 -1.0776 H 1 UNK 0.0778
45 H21 -5.1230 -0.5739 -2.3744 H 1 UNK 0.0778
46 H22 -6.0003 0.0562 -1.0010 H 1 UNK 0.0778
47 H23 1.4220 2.0316 2.2019 H 1 UNK 0.0621
48 H24 0.8191 0.8888 -1.7873 H 1 UNK 0.0621
49 H25 0.9559 4.3488 1.6139 H 1 UNK 0.0618
50 H26 0.3519 3.2034 -2.3851 H 1 UNK 0.0618
51 H27 0.4217 4.9299 -0.6809 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 1
2 1 17 1
3 2 10 1
4 3 17 2
5 4 5 1
6 4 7 1
7 4 15 1
8 4 16 1
9 5 6 1
10 6 9 1
11 7 9 1
12 8 10 1
13 8 11 1
14 8 12 1
15 10 17 1
16 10 18 1
17 11 13 1
18 12 14 1
19 13 14 1
20 18 19 ar
21 18 20 ar
22 19 21 ar
23 20 22 ar
24 21 23 ar
25 22 23 ar
26 2 24 1
27 5 25 1
28 5 26 1
29 6 27 1
30 7 28 1
31 7 29 1
32 8 30 1
33 9 31 1
34 9 32 1
35 11 33 1
36 11 34 1
37 12 35 1
38 12 36 1
39 13 37 1
40 13 38 1
41 14 39 1
42 14 40 1
43 15 41 1
44 15 42 1
45 15 43 1
46 16 44 1
47 16 45 1
48 16 46 1
49 19 47 1
50 20 48 1
51 21 49 1
52 22 50 1
53 23 51 1
@<TRIPOS>MOLECULE
FDBD00841
30 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.3618 -0.3949 0.9647 O.3 1 UNK -0.3098
2 O1 -0.9463 0.2260 -1.9409 O.3 1 UNK -0.3803
3 O2 -3.2033 2.0267 0.2173 O.3 1 UNK -0.3862
4 O3 -2.9533 -2.6676 0.7122 O.3 1 UNK -0.3924
5 O4 1.6907 2.3204 0.6922 O.2 1 UNK -0.1731
6 N 0.7732 0.2504 0.2444 N.am 1 UNK -0.0679
7 N1 3.1559 0.6541 0.2143 N.am 1 UNK 0.0924
8 N2 4.6518 -1.0571 -0.2777 N.pl3 1 UNK -0.2478
9 C -1.2759 1.0989 -0.8668 C.3 1 UNK 0.1723
10 C1 -2.7330 0.8934 -0.5091 C.3 1 UNK 0.1183
11 C2 -0.5826 0.6779 0.4197 C.3 1 UNK 0.2951
12 C3 -2.7020 -0.3072 0.4383 C.3 1 UNK 0.1169
13 C4 -3.0201 -1.6279 -0.2486 C.3 1 UNK 0.0732
14 C5 1.0201 -1.0747 -0.0887 C.2 1 UNK 0.1814
15 C6 1.8716 1.1372 0.3988 C.2 1 UNK 0.6205
16 C7 2.2473 -1.5583 -0.2714 C.2 1 UNK 0.0901
17 C8 3.3677 -0.5973 -0.0988 C.2 1 UNK 0.3160
18 H -1.4014 0.5180 -2.7462 H 1 UNK 0.2103
19 H1 -3.2294 2.7987 -0.3694 H 1 UNK 0.2100
20 H2 -3.1544 -3.5153 0.2858 H 1 UNK 0.2095
21 H3 5.4139 -0.4433 -0.1699 H 1 UNK 0.2883
22 H4 4.8087 -2.0000 -0.5135 H 1 UNK 0.2883
23 H5 -1.0115 2.0867 -1.1818 H 1 UNK 0.0715
24 H6 -3.3591 0.7537 -1.3654 H 1 UNK 0.0649
25 H7 -0.5243 1.5270 1.0682 H 1 UNK 0.1439
26 H8 -3.4477 -0.1543 1.1902 H 1 UNK 0.0648
27 H9 -4.0037 -1.5879 -0.6680 H 1 UNK 0.0584
28 H10 -2.3150 -1.8102 -1.0325 H 1 UNK 0.0584
29 H11 0.2169 -1.7132 -0.1996 H 1 UNK 0.1375
30 H12 2.4114 -2.5465 -0.5193 H 1 UNK 0.0757
@<TRIPOS>BOND
1 1 11 1
2 1 12 1
3 2 9 1
4 3 10 1
5 4 13 1
6 5 15 2
7 6 11 1
8 6 14 1
9 6 15 am
10 7 15 1
11 7 17 2
12 8 17 1
13 9 10 1
14 9 11 1
15 10 12 1
16 12 13 1
17 14 16 2
18 16 17 1
19 2 18 1
20 3 19 1
21 4 20 1
22 8 21 1
23 8 22 1
24 9 23 1
25 10 24 1
26 11 25 1
27 12 26 1
28 13 27 1
29 13 28 1
30 14 29 1
31 16 30 1
@<TRIPOS>MOLECULE
FDBD00842
23 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.2392 1.9626 0.0548 O.3 1 UNK -0.5033
2 O1 -3.3557 -0.5612 0.3868 O.3 1 UNK -0.5033
3 N 4.4081 0.2624 0.3445 N.4 1 UNK 0.2188
4 C 2.1628 -0.0212 -0.6613 C.3 1 UNK 0.0127
5 C1 0.7040 -0.1603 -0.3850 C.ar 1 UNK -0.0387
6 C2 2.9862 0.1008 0.6289 C.3 1 UNK -0.0313
7 C3 -0.0999 0.9759 -0.2919 C.ar 1 UNK -0.0132
8 C4 0.1434 -1.4267 -0.2187 C.ar 1 UNK -0.0547
9 C5 -1.4642 0.8456 -0.0326 C.ar 1 UNK 0.1585
10 C6 -1.2209 -1.5570 0.0407 C.ar 1 UNK -0.0163
11 C7 -2.0247 -0.4208 0.1336 C.ar 1 UNK 0.1582
12 H -1.8547 2.8096 -0.0581 H 1 UNK 0.2923
13 H1 -3.9029 0.1967 0.4508 H 1 UNK 0.2923
14 H2 4.9235 0.3401 1.2213 H 1 UNK 0.1994
15 H3 4.5502 1.1070 -0.2094 H 1 UNK 0.1994
16 H4 4.7446 -0.5469 -0.1771 H 1 UNK 0.1994
17 H5 2.3195 0.8553 -1.2547 H 1 UNK 0.0365
18 H6 2.4859 -0.9017 -1.1763 H 1 UNK 0.0365
19 H7 2.6435 0.9511 1.1806 H 1 UNK 0.0816
20 H8 2.8578 -0.7984 1.1945 H 1 UNK 0.0816
21 H9 0.3148 1.9129 -0.4149 H 1 UNK 0.0658
22 H10 0.7381 -2.2673 -0.2876 H 1 UNK 0.0621
23 H11 -1.6356 -2.4940 0.1639 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 9 1
2 2 11 1
3 3 6 1
4 4 5 1
5 4 6 1
6 5 7 ar
7 5 8 ar
8 7 9 ar
9 8 10 ar
10 9 11 ar
11 10 11 ar
12 1 12 1
13 2 13 1
14 3 14 1
15 3 15 1
16 3 16 1
17 4 17 1
18 4 18 1
19 6 19 1
20 6 20 1
21 7 21 1
22 8 22 1
23 10 23 1
@<TRIPOS>MOLECULE
FDBD00843
41 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.6626 0.3976 -0.5173 O.3 1 UNK -0.4114
2 O1 -1.6859 -0.7248 1.5073 O.2 1 UNK -0.2258
3 N 3.2616 -1.3728 0.0957 N.4 1 UNK 0.2361
4 N1 -3.4814 -0.9374 0.0442 N.am 1 UNK -0.2704
5 C 3.2053 -0.0324 -0.5166 C.3 1 UNK 0.0017
6 C1 1.9643 0.7099 -0.1521 C.ar 1 UNK 0.0034
7 C2 3.3779 -0.1928 -2.0381 C.3 1 UNK -0.0172
8 C3 0.7161 0.2003 -0.5097 C.ar 1 UNK -0.0107
9 C4 2.0520 1.9138 0.5470 C.ar 1 UNK -0.0530
10 C5 3.2254 -1.2593 1.5490 C.3 1 UNK -0.0428
11 C6 4.4644 -2.0714 -0.3426 C.3 1 UNK -0.0428
12 C7 -0.4108 0.9083 -0.1586 C.ar 1 UNK 0.1337
13 C8 0.8914 2.6080 0.8883 C.ar 1 UNK -0.0578
14 C9 -0.3568 2.0985 0.5306 C.ar 1 UNK -0.0192
15 C10 -4.1215 -0.5999 -1.2231 C.3 1 UNK 0.0147
16 C11 -2.2315 -0.4480 0.4396 C.2 1 UNK 0.4079
17 C12 -4.2250 -1.8353 0.9162 C.3 1 UNK 0.0063
18 C13 -4.9829 0.6376 -1.0599 C.3 1 UNK -0.0492
19 H 2.4502 -1.9136 -0.2035 H 1 UNK 0.2034
20 H1 4.0021 0.5698 -0.1326 H 1 UNK 0.0901
21 H2 2.5827 -0.7946 -2.4258 H 1 UNK 0.0288
22 H3 4.3156 -0.6658 -2.2428 H 1 UNK 0.0288
23 H4 3.3554 0.7706 -2.5031 H 1 UNK 0.0288
24 H5 0.6391 -0.6894 -1.0269 H 1 UNK 0.0659
25 H6 2.9755 2.2908 0.8117 H 1 UNK 0.0622
26 H7 4.0700 -0.6941 1.8838 H 1 UNK 0.0778
27 H8 3.2551 -2.2365 1.9839 H 1 UNK 0.0778
28 H9 2.3245 -0.7640 1.8457 H 1 UNK 0.0778
29 H10 5.3287 -1.5191 -0.0378 H 1 UNK 0.0778
30 H11 4.4562 -2.1612 -1.4088 H 1 UNK 0.0778
31 H12 4.4908 -3.0464 0.0973 H 1 UNK 0.0778
32 H13 0.9562 3.4987 1.4055 H 1 UNK 0.0619
33 H14 -1.2222 2.6036 0.7777 H 1 UNK 0.0654
34 H15 -4.7343 -1.4183 -1.5388 H 1 UNK 0.0463
35 H16 -3.3661 -0.4061 -1.9557 H 1 UNK 0.0463
36 H17 -5.1499 -2.1016 0.4487 H 1 UNK 0.0429
37 H18 -4.4236 -1.3456 1.8466 H 1 UNK 0.0429
38 H19 -3.6480 -2.7186 1.0942 H 1 UNK 0.0429
39 H20 -5.7409 0.4506 -0.3282 H 1 UNK 0.0245
40 H21 -5.4423 0.8784 -1.9958 H 1 UNK 0.0245
41 H22 -4.3733 1.4569 -0.7406 H 1 UNK 0.0245
@<TRIPOS>BOND
1 1 12 1
2 1 16 1
3 2 16 2
4 3 5 1
5 3 10 1
6 3 11 1
7 4 15 1
8 4 16 am
9 4 17 1
10 5 6 1
11 5 7 1
12 6 8 ar
13 6 9 ar
14 8 12 ar
15 9 13 ar
16 12 14 ar
17 13 14 ar
18 15 18 1
19 3 19 1
20 5 20 1
21 7 21 1
22 7 22 1
23 7 23 1
24 8 24 1
25 9 25 1
26 10 26 1
27 10 27 1
28 10 28 1
29 11 29 1
30 11 30 1
31 11 31 1
32 13 32 1
33 14 33 1
34 15 34 1
35 15 35 1
36 17 36 1
37 17 37 1
38 17 38 1
39 18 39 1
40 18 40 1
41 18 41 1
@<TRIPOS>MOLECULE
FDBD00844
46 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.0126 -1.1769 0.7793 O.2 1 UNK -0.2968
2 O1 -5.2843 -0.5234 1.3505 O.2 1 UNK -0.2879
3 C 2.0366 0.5812 0.4328 C.3 1 UNK -0.0251
4 C1 0.6659 0.7138 -0.2354 C.3 1 UNK -0.0294
5 C2 2.8566 -0.5751 -0.1741 C.3 1 UNK 0.0293
6 C3 -0.1316 -0.6154 0.0083 C.3 1 UNK -0.0247
7 C4 2.1322 -1.8776 0.1468 C.3 1 UNK -0.0404
8 C5 0.6964 -1.8646 -0.4114 C.3 1 UNK -0.0480
9 C6 -1.5796 -0.5445 -0.6098 C.3 1 UNK 0.0147
10 C7 3.0010 1.7622 0.4349 C.3 1 UNK -0.0424
11 C8 -0.1153 1.9230 0.3015 C.3 1 UNK -0.0245
12 C9 4.1626 -0.3247 0.5583 C.2 1 UNK 0.1395
13 C10 4.3025 1.1352 0.9563 C.3 1 UNK 0.0067
14 C11 3.1691 -0.4642 -1.6779 C.3 1 UNK -0.0526
15 C12 -2.2686 0.7250 -0.0888 C.2 1 UNK -0.0312
16 C13 -1.5149 1.9653 -0.2516 C.2 1 UNK -0.0500
17 C14 -1.5590 -0.4979 -2.1566 C.3 1 UNK -0.0518
18 C15 -2.3737 -1.7901 -0.2415 C.2 1 UNK -0.0699
19 C16 -3.4523 0.7249 0.5465 C.2 1 UNK -0.0107
20 C17 -3.5517 -1.7959 0.3900 C.2 1 UNK -0.0180
21 C18 -2.0170 3.0511 -0.8601 C.2 1 UNK -0.0952
22 C19 -4.1873 -0.5314 0.8020 C.2 1 UNK 0.1790
23 H 1.7092 0.4456 1.4424 H 1 UNK 0.0313
24 H1 0.8009 0.8773 -1.2842 H 1 UNK 0.0310
25 H2 -0.2880 -0.7306 1.0605 H 1 UNK 0.0315
26 H3 2.0934 -2.0036 1.2086 H 1 UNK 0.0275
27 H4 2.6668 -2.6852 -0.3080 H 1 UNK 0.0275
28 H5 0.7500 -1.8900 -1.4798 H 1 UNK 0.0269
29 H6 0.1972 -2.7193 -0.0049 H 1 UNK 0.0269
30 H7 2.6587 2.5386 1.0868 H 1 UNK 0.0272
31 H8 3.1073 2.2250 -0.5240 H 1 UNK 0.0272
32 H9 0.3965 2.8199 0.0213 H 1 UNK 0.0316
33 H10 -0.1775 1.8367 1.3662 H 1 UNK 0.0316
34 H11 4.3804 1.2384 2.0185 H 1 UNK 0.0342
35 H12 5.1818 1.5979 0.5593 H 1 UNK 0.0342
36 H13 2.2754 -0.6337 -2.2413 H 1 UNK 0.0239
37 H14 3.9030 -1.1958 -1.9446 H 1 UNK 0.0239
38 H15 3.5461 0.5139 -1.8927 H 1 UNK 0.0239
39 H16 -1.0110 0.3623 -2.4802 H 1 UNK 0.0241
40 H17 -2.5619 -0.4413 -2.5251 H 1 UNK 0.0241
41 H18 -1.0898 -1.3824 -2.5339 H 1 UNK 0.0241
42 H19 -1.9698 -2.7038 -0.5003 H 1 UNK 0.0582
43 H20 -3.8565 1.6203 0.8625 H 1 UNK 0.0659
44 H21 -4.0202 -2.6932 0.5908 H 1 UNK 0.0653
45 H22 -1.4431 3.9041 -0.9498 H 1 UNK 0.0538
46 H23 -2.9770 3.0330 -1.2383 H 1 UNK 0.0538
@<TRIPOS>BOND
1 1 12 2
2 2 22 2
3 3 4 1
4 3 5 1
5 3 10 1
6 4 6 1
7 4 11 1
8 5 7 1
9 5 12 1
10 5 14 1
11 6 8 1
12 6 9 1
13 7 8 1
14 9 15 1
15 9 17 1
16 9 18 1
17 10 13 1
18 11 16 1
19 12 13 1
20 15 16 1
21 15 19 2
22 16 21 2
23 18 20 2
24 19 22 1
25 20 22 1
26 3 23 1
27 4 24 1
28 6 25 1
29 7 26 1
30 7 27 1
31 8 28 1
32 8 29 1
33 10 30 1
34 10 31 1
35 11 32 1
36 11 33 1
37 13 34 1
38 13 35 1
39 14 36 1
40 14 37 1
41 14 38 1
42 17 39 1
43 17 40 1
44 17 41 1
45 18 42 1
46 19 43 1
47 20 44 1
48 21 45 1
49 21 46 1
@<TRIPOS>MOLECULE
FDBD00845
36 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.1008 -0.8497 -0.4577 O.2 1 UNK -0.4391
2 O1 6.1955 0.1563 1.3706 O.co2 1 UNK -0.5498
3 O2 5.9584 0.2506 -0.8883 O.co2 1 UNK -0.5498
4 N 0.9204 1.4043 -0.4187 N.ar 1 UNK -0.2127
5 C -0.2053 -0.5331 -0.2366 C.ar 1 UNK 0.1630
6 C1 -0.3050 0.8320 -0.2142 C.ar 1 UNK 0.1172
7 C2 1.7103 0.3634 -0.5557 C.ar 1 UNK 0.1971
8 C3 3.1604 0.3385 -0.8005 C.3 1 UNK 0.0290
9 C4 -1.1016 -1.6435 -0.0904 C.ar 1 UNK 0.0195
10 C5 -1.5129 1.5810 -0.0082 C.ar 1 UNK 0.0041
11 C6 3.9839 0.3234 0.4997 C.3 1 UNK -0.0048
12 C7 -2.4408 -1.5252 -0.4773 C.ar 1 UNK -0.0510
13 C8 -0.6444 -2.8542 0.4412 C.ar 1 UNK -0.0510
14 C9 -1.8994 1.9398 1.2831 C.ar 1 UNK -0.0524
15 C10 -2.3000 1.9490 -1.0994 C.ar 1 UNK -0.0524
16 C11 -3.3123 -2.6048 -0.3344 C.ar 1 UNK -0.0611
17 C12 -1.5159 -3.9338 0.5839 C.ar 1 UNK -0.0611
18 C13 -3.0729 2.6670 1.4831 C.ar 1 UNK -0.0611
19 C14 -3.4734 2.6763 -0.8994 C.ar 1 UNK -0.0611
20 C15 5.4640 0.2364 0.2313 C.2 1 UNK 0.0422
21 C16 -2.8499 -3.8092 0.1960 C.ar 1 UNK -0.0617
22 C17 -3.8598 3.0353 0.3919 C.ar 1 UNK -0.0617
23 H 3.4271 1.2080 -1.3641 H 1 UNK 0.0363
24 H1 3.3821 -0.5627 -1.3331 H 1 UNK 0.0363
25 H2 3.6890 -0.5222 1.0852 H 1 UNK 0.0329
26 H3 3.7963 1.2396 1.0196 H 1 UNK 0.0329
27 H4 -2.7854 -0.6353 -0.8701 H 1 UNK 0.0625
28 H5 0.3421 -2.9489 0.7290 H 1 UNK 0.0625
29 H6 -1.3172 1.6673 2.0905 H 1 UNK 0.0624
30 H7 -2.0142 1.6832 -2.0547 H 1 UNK 0.0624
31 H8 -4.2994 -2.5125 -0.6211 H 1 UNK 0.0618
32 H9 -1.1737 -4.8248 0.9765 H 1 UNK 0.0618
33 H10 -3.3589 2.9325 2.4385 H 1 UNK 0.0618
34 H11 -4.0556 2.9487 -1.7068 H 1 UNK 0.0618
35 H12 -3.4947 -4.6080 0.3014 H 1 UNK 0.0618
36 H13 -4.7279 3.5734 0.5399 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 5 ar
2 1 7 ar
3 2 20 ar
4 3 20 ar
5 4 6 ar
6 4 7 ar
7 5 6 ar
8 5 9 1
9 6 10 1
10 7 8 1
11 8 11 1
12 9 12 ar
13 9 13 ar
14 10 14 ar
15 10 15 ar
16 11 20 1
17 12 16 ar
18 13 17 ar
19 14 18 ar
20 15 19 ar
21 16 21 ar
22 17 21 ar
23 18 22 ar
24 19 22 ar
25 8 23 1
26 8 24 1
27 11 25 1
28 11 26 1
29 12 27 1
30 13 28 1
31 14 29 1
32 15 30 1
33 16 31 1
34 17 32 1
35 18 33 1
36 19 34 1
37 21 35 1
38 22 36 1
@<TRIPOS>MOLECULE
FDBD00846
22 21 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.9398 0.7481 -0.0088 O.3 1 UNK -0.4679
2 O1 -2.0482 1.3699 0.0050 O.2 1 UNK -0.2918
3 O2 2.1477 -1.4185 0.0033 O.2 1 UNK -0.2509
4 N -4.3370 -0.0398 -0.0174 N.4 1 UNK 0.2239
5 C -0.5472 -0.5208 0.0225 C.3 1 UNK 0.0212
6 C1 0.6125 0.4713 0.0237 C.3 1 UNK 0.0518
7 C2 -1.9171 0.1467 0.0018 C.2 1 UNK 0.1778
8 C3 -3.0990 -0.8053 -0.0122 C.3 1 UNK 0.0242
9 C4 1.9644 -0.2090 0.0025 C.2 1 UNK 0.3072
10 C5 4.2842 0.2574 -0.0205 C.3 1 UNK 0.0817
11 H -5.1319 -0.6789 -0.0268 H 1 UNK 0.1998
12 H1 -4.3671 0.5524 -0.8473 H 1 UNK 0.1998
13 H2 -4.3796 0.5435 0.8183 H 1 UNK 0.1998
14 H3 -0.4777 -1.1244 0.9033 H 1 UNK 0.0349
15 H4 -0.4654 -1.1001 -0.8734 H 1 UNK 0.0349
16 H5 0.5464 1.0738 0.9055 H 1 UNK 0.0382
17 H6 0.5338 1.0609 -0.8657 H 1 UNK 0.0382
18 H7 -3.0541 -1.4172 -0.8888 H 1 UNK 0.0894
19 H8 -3.0672 -1.4271 0.8580 H 1 UNK 0.0894
20 H9 4.9651 1.0828 -0.0287 H 1 UNK 0.0661
21 H10 4.4380 -0.3406 -0.8944 H 1 UNK 0.0661
22 H11 4.4546 -0.3368 0.8528 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 9 1
2 1 10 1
3 2 7 2
4 3 9 2
5 4 8 1
6 5 6 1
7 5 7 1
8 6 9 1
9 7 8 1
10 4 11 1
11 4 12 1
12 4 13 1
13 5 14 1
14 5 15 1
15 6 16 1
16 6 17 1
17 8 18 1
18 8 19 1
19 10 20 1
20 10 21 1
21 10 22 1
@<TRIPOS>MOLECULE
FDBD00847
29 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.3031 0.3792 -1.6099 S.3 1 UNK 0.0071
2 O -2.4400 -1.8923 -1.2402 O.2 1 UNK -0.3948
3 O1 -4.0960 -1.7222 0.1910 O.2 1 UNK -0.1283
4 N -1.5345 1.9027 0.2762 N.4 1 UNK -0.1763
5 N1 2.8464 1.1503 -0.9043 N.4 1 UNK -0.2399
6 N2 -3.2828 0.7329 0.9880 N.4 1 UNK -0.2836
7 N3 0.5357 -1.5203 0.1226 N.3 1 UNK -0.2241
8 N4 4.2709 0.0937 0.4460 N.4 1 UNK -0.2274
9 N5 -3.0629 -1.2410 -0.3546 N.4 1 UNK 0.0306
10 N6 2.7516 -1.6762 1.1312 N.3 1 UNK -0.1936
11 C -1.5468 0.7425 -0.3987 C.3 1 UNK 0.2974
12 C1 2.1576 0.0841 -0.3999 C.3 1 UNK 0.2253
13 C2 0.8755 -0.4037 -0.5598 C.3 1 UNK 0.1608
14 C3 -2.6030 0.0276 0.0265 C.3 1 UNK 0.2723
15 C4 -2.6133 1.8570 1.1147 C.3 1 UNK 0.2477
16 C5 3.0630 -0.5562 0.4355 C.3 1 UNK 0.2714
17 C6 -0.6065 3.0078 0.1901 C.3 1 UNK 0.1430
18 C7 4.1068 1.1139 -0.3689 C.3 1 UNK 0.2445
19 C8 1.4812 -2.0798 0.9146 C.3 1 UNK 0.1218
20 H -2.7434 -2.7404 -1.4983 H 1 UNK 0.3293
21 H1 2.5007 1.8214 -1.5363 H 1 UNK 0.3109
22 H2 -4.0929 0.4577 1.4751 H 1 UNK 0.1727
23 H3 5.0805 -0.1491 0.9508 H 1 UNK 0.3123
24 H4 -2.8708 2.6133 1.7679 H 1 UNK 0.1599
25 H5 0.1425 2.7883 -0.5418 H 1 UNK 0.0994
26 H6 -0.1417 3.1583 1.1421 H 1 UNK 0.0994
27 H7 -1.1334 3.8948 -0.0937 H 1 UNK 0.0994
28 H8 4.8424 1.8063 -0.5801 H 1 UNK 0.1582
29 H9 1.1913 -2.9306 1.4217 H 1 UNK 0.1049
@<TRIPOS>BOND
1 1 11 1
2 1 13 1
3 2 9 1
4 3 9 2
5 4 11 1
6 4 15 1
7 4 17 1
8 5 12 1
9 5 18 1
10 6 14 1
11 6 15 1
12 7 13 1
13 7 19 1
14 8 16 1
15 8 18 1
16 9 14 1
17 10 16 1
18 10 19 1
19 11 14 1
20 12 13 1
21 12 16 1
22 2 20 1
23 5 21 1
24 6 22 1
25 8 23 1
26 15 24 1
27 17 25 1
28 17 26 1
29 17 27 1
30 18 28 1
31 19 29 1
@<TRIPOS>MOLECULE
FDBD00848
94 97 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.6873 -1.6258 -0.1083 O.3 1 UNK -0.3399
2 O1 3.0909 -0.2523 -0.7640 O.3 1 UNK -0.3347
3 O2 0.0292 -1.6365 -2.3674 O.3 1 UNK -0.3405
4 O3 -3.2602 -0.4652 -1.5445 O.3 1 UNK -0.3377
5 O4 1.1014 -4.4369 0.4722 O.3 1 UNK -0.3835
6 O5 3.4890 1.5281 0.7137 O.3 1 UNK -0.3351
7 O6 -3.4599 0.6107 0.5379 O.3 1 UNK -0.3351
8 O7 -2.3961 -3.0607 -1.3061 O.3 1 UNK -0.3841
9 O8 1.0095 3.5089 -0.9714 O.3 1 UNK -0.3834
10 O9 4.4798 4.2029 -0.2159 O.3 1 UNK -0.3862
11 O10 -6.3329 -1.3596 1.2973 O.3 1 UNK -0.3834
12 O11 0.0102 0.2805 -4.4365 O.3 1 UNK -0.3924
13 O12 -5.7796 2.2473 1.2883 O.3 1 UNK -0.3862
14 N 5.2881 -0.7104 1.0774 N.4 1 UNK 0.2228
15 N1 3.2338 -4.9543 2.3523 N.4 1 UNK 0.2228
16 N2 4.1577 1.9688 -2.1306 N.4 1 UNK 0.2263
17 N3 -5.6467 1.0334 -1.4125 N.4 1 UNK 0.2263
18 N4 1.5327 4.0299 2.6444 N.4 1 UNK 0.2204
19 N5 -1.9271 1.3555 2.7548 N.4 1 UNK 0.2204
20 C 1.9718 -2.2525 -0.0389 C.3 1 UNK 0.1242
21 C1 2.9937 -1.1711 0.3282 C.3 1 UNK 0.1330
22 C2 4.3782 -1.7641 0.6209 C.3 1 UNK 0.0104
23 C3 1.9186 -3.3850 0.9930 C.3 1 UNK 0.1264
24 C4 3.3128 -3.9582 1.2801 C.3 1 UNK 0.0100
25 C5 4.2970 -2.8585 1.6885 C.3 1 UNK 0.0381
26 C6 -0.1409 -2.2571 -1.0775 C.3 1 UNK 0.1885
27 C7 -1.8846 -0.7087 -1.3418 C.3 1 UNK 0.1207
28 C8 -1.5994 -2.0499 -0.6965 C.3 1 UNK 0.1345
29 C9 -1.1281 -0.8314 -2.6544 C.3 1 UNK 0.1135
30 C10 2.6899 1.0603 -0.3715 C.3 1 UNK 0.2061
31 C11 2.7984 2.0021 -1.5801 C.3 1 UNK 0.0568
32 C12 2.4208 3.4350 -1.1735 C.3 1 UNK 0.1305
33 C13 -3.9780 -0.4126 -0.3135 C.3 1 UNK 0.2059
34 C14 3.1240 3.8868 0.1121 C.3 1 UNK 0.1176
35 C15 3.1272 2.8187 1.2200 C.3 1 UNK 0.1296
36 C16 -5.4706 -0.1762 -0.6022 C.3 1 UNK 0.0568
37 C17 -6.2554 -0.0568 0.7147 C.3 1 UNK 0.1305
38 C18 -0.6920 0.5063 -3.2252 C.3 1 UNK 0.0730
39 C19 -5.5837 0.8999 1.7109 C.3 1 UNK 0.1176
40 C20 -4.0780 0.6107 1.8309 C.3 1 UNK 0.1296
41 C21 1.8228 2.7518 2.0122 C.3 1 UNK -0.0058
42 C22 -3.3517 1.6462 2.6825 C.3 1 UNK -0.0058
43 H 0.2139 -4.0938 0.2839 H 1 UNK 0.2102
44 H1 -2.2086 -3.9159 -0.8885 H 1 UNK 0.2101
45 H2 0.5520 3.2253 -1.7784 H 1 UNK 0.2102
46 H3 4.4950 4.8761 -0.9141 H 1 UNK 0.2100
47 H4 -6.7565 -1.9686 0.6723 H 1 UNK 0.2102
48 H5 0.2933 1.1301 -4.8093 H 1 UNK 0.2095
49 H6 -6.7297 2.4277 1.2132 H 1 UNK 0.2100
50 H7 5.3447 0.0207 0.3684 H 1 UNK 0.1998
51 H8 6.2154 -1.1058 1.2328 H 1 UNK 0.1998
52 H9 4.9377 -0.3126 1.9488 H 1 UNK 0.1998
53 H10 2.5792 -5.6897 2.0856 H 1 UNK 0.1998
54 H11 2.9107 -4.5061 3.2097 H 1 UNK 0.1998
55 H12 4.1565 -5.3604 2.5078 H 1 UNK 0.1998
56 H13 4.3939 1.0126 -2.3956 H 1 UNK 0.2000
57 H14 4.8178 2.2994 -1.4268 H 1 UNK 0.2000
58 H15 4.2066 2.5713 -2.9522 H 1 UNK 0.2000
59 H16 -5.1212 0.9399 -2.2817 H 1 UNK 0.2000
60 H17 -5.3051 1.8427 -0.8940 H 1 UNK 0.2000
61 H18 -6.6363 1.1590 -1.6254 H 1 UNK 0.2000
62 H19 0.6591 3.9605 3.1663 H 1 UNK 0.1995
63 H20 1.4447 4.7511 1.9285 H 1 UNK 0.1995
64 H21 2.2909 4.2739 3.2815 H 1 UNK 0.1995
65 H22 -1.4649 2.0608 3.3286 H 1 UNK 0.1995
66 H23 -1.5296 1.3674 1.8155 H 1 UNK 0.1995
67 H24 -1.7887 0.4346 3.1709 H 1 UNK 0.1995
68 H25 2.2586 -2.6899 -0.9724 H 1 UNK 0.0653
69 H26 2.6613 -0.6783 1.2179 H 1 UNK 0.0681
70 H27 4.7484 -2.1969 -0.2849 H 1 UNK 0.0878
71 H28 1.5203 -2.9884 1.9035 H 1 UNK 0.0677
72 H29 3.6675 -4.4154 0.3801 H 1 UNK 0.0878
73 H30 3.9715 -2.4235 2.6103 H 1 UNK 0.0377
74 H31 5.2671 -3.2961 1.7998 H 1 UNK 0.0377
75 H32 0.1240 -3.2931 -1.1153 H 1 UNK 0.0938
76 H33 -1.5833 0.1194 -0.7349 H 1 UNK 0.0651
77 H34 -1.8000 -2.0871 0.3539 H 1 UNK 0.0671
78 H35 -1.7679 -1.2646 -3.3946 H 1 UNK 0.0647
79 H36 1.6741 1.0363 -0.0361 H 1 UNK 0.0970
80 H37 2.1167 1.6707 -2.3354 H 1 UNK 0.0927
81 H38 2.7352 4.0832 -1.9646 H 1 UNK 0.0679
82 H39 -3.8614 -1.3461 0.1962 H 1 UNK 0.0970
83 H40 2.5850 4.7288 0.4935 H 1 UNK 0.0649
84 H41 3.8806 3.1314 1.9125 H 1 UNK 0.0678
85 H42 -5.8500 -1.0126 -1.1512 H 1 UNK 0.0927
86 H43 -7.2249 0.3406 0.4979 H 1 UNK 0.0679
87 H44 -1.5523 1.1132 -3.4162 H 1 UNK 0.0584
88 H45 -0.0575 1.0098 -2.5261 H 1 UNK 0.0584
89 H46 -6.0315 0.7513 2.6713 H 1 UNK 0.0649
90 H47 -3.9989 -0.3489 2.2976 H 1 UNK 0.0678
91 H48 1.0224 2.4997 1.3484 H 1 UNK 0.0840
92 H49 1.9241 2.0084 2.7751 H 1 UNK 0.0840
93 H50 -3.4897 2.6147 2.2491 H 1 UNK 0.0840
94 H51 -3.7562 1.6177 3.6727 H 1 UNK 0.0840
@<TRIPOS>BOND
1 1 20 1
2 1 26 1
3 2 21 1
4 2 30 1
5 3 26 1
6 3 29 1
7 4 27 1
8 4 33 1
9 5 23 1
10 6 30 1
11 6 35 1
12 7 33 1
13 7 40 1
14 8 28 1
15 9 32 1
16 10 34 1
17 11 37 1
18 12 38 1
19 13 39 1
20 14 22 1
21 15 24 1
22 16 31 1
23 17 36 1
24 18 41 1
25 19 42 1
26 20 21 1
27 20 23 1
28 21 22 1
29 22 25 1
30 23 24 1
31 24 25 1
32 26 28 1
33 27 28 1
34 27 29 1
35 29 38 1
36 30 31 1
37 31 32 1
38 32 34 1
39 33 36 1
40 34 35 1
41 35 41 1
42 36 37 1
43 37 39 1
44 39 40 1
45 40 42 1
46 5 43 1
47 8 44 1
48 9 45 1
49 10 46 1
50 11 47 1
51 12 48 1
52 13 49 1
53 14 50 1
54 14 51 1
55 14 52 1
56 15 53 1
57 15 54 1
58 15 55 1
59 16 56 1
60 16 57 1
61 16 58 1
62 17 59 1
63 17 60 1
64 17 61 1
65 18 62 1
66 18 63 1
67 18 64 1
68 19 65 1
69 19 66 1
70 19 67 1
71 20 68 1
72 21 69 1
73 22 70 1
74 23 71 1
75 24 72 1
76 25 73 1
77 25 74 1
78 26 75 1
79 27 76 1
80 28 77 1
81 29 78 1
82 30 79 1
83 31 80 1
84 32 81 1
85 33 82 1
86 34 83 1
87 35 84 1
88 36 85 1
89 37 86 1
90 38 87 1
91 38 88 1
92 39 89 1
93 40 90 1
94 41 91 1
95 41 92 1
96 42 93 1
97 42 94 1
@<TRIPOS>MOLECULE
FDBD00850
29 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.3571 1.7533 -0.2688 O.co2 1 UNK -0.5498
2 O1 3.0687 -0.2795 0.4674 O.co2 1 UNK -0.5498
3 N 0.4600 -2.4489 0.4608 N.4 1 UNK 0.2189
4 C -0.1454 -0.1812 -0.2028 C.3 1 UNK 0.0157
5 C1 -1.2856 -0.6919 -1.1130 C.3 1 UNK -0.0422
6 C2 -0.4938 1.2246 0.3371 C.3 1 UNK -0.0422
7 C3 -2.6657 -0.6125 -0.4607 C.3 1 UNK -0.0524
8 C4 -1.8753 1.3007 0.9870 C.3 1 UNK -0.0524
9 C5 -2.9666 0.7912 0.0524 C.3 1 UNK -0.0530
10 C6 1.1522 -0.0927 -1.0279 C.3 1 UNK -0.0027
11 C7 0.0992 -1.1622 0.9600 C.3 1 UNK -0.0293
12 C8 2.2952 0.3991 -0.1915 C.2 1 UNK 0.0425
13 H 0.6180 -3.0848 1.2425 H 1 UNK 0.1994
14 H1 1.3133 -2.3718 -0.0927 H 1 UNK 0.1994
15 H2 -0.2933 -2.8101 -0.1244 H 1 UNK 0.1994
16 H3 -1.0875 -1.7130 -1.3641 H 1 UNK 0.0273
17 H4 -1.3076 -0.0598 -1.9761 H 1 UNK 0.0273
18 H5 -0.4636 1.9177 -0.4775 H 1 UNK 0.0273
19 H6 0.2247 1.4588 1.0946 H 1 UNK 0.0273
20 H7 -2.7009 -1.2970 0.3609 H 1 UNK 0.0265
21 H8 -3.3987 -0.8621 -1.1992 H 1 UNK 0.0265
22 H9 -2.0836 2.3191 1.2407 H 1 UNK 0.0265
23 H10 -1.8679 0.6820 1.8600 H 1 UNK 0.0265
24 H11 -3.8959 0.7739 0.5826 H 1 UNK 0.0265
25 H12 -3.0155 1.4489 -0.7901 H 1 UNK 0.0265
26 H13 1.0013 0.5826 -1.8440 H 1 UNK 0.0332
27 H14 1.3923 -1.0716 -1.3870 H 1 UNK 0.0332
28 H15 0.8909 -0.7886 1.5753 H 1 UNK 0.0819
29 H16 -0.8009 -1.2527 1.5315 H 1 UNK 0.0819
@<TRIPOS>BOND
1 1 12 ar
2 2 12 ar
3 3 11 1
4 4 5 1
5 4 6 1
6 4 10 1
7 4 11 1
8 5 7 1
9 6 8 1
10 7 9 1
11 8 9 1
12 10 12 1
13 3 13 1
14 3 14 1
15 3 15 1
16 5 16 1
17 5 17 1
18 6 18 1
19 6 19 1
20 7 20 1
21 7 21 1
22 8 22 1
23 8 23 1
24 9 24 1
25 9 25 1
26 10 26 1
27 10 27 1
28 11 28 1
29 11 29 1
@<TRIPOS>MOLECULE
FDBD00851
69 73 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.0740 1.0066 -0.2107 O.3 1 UNK -0.3431
2 O1 4.2445 1.6508 -0.9185 O.3 1 UNK -0.3454
3 O2 3.0349 -1.3652 1.0183 O.3 1 UNK -0.3806
4 O3 5.5895 3.8110 0.4403 O.3 1 UNK -0.3836
5 O4 -0.6655 1.6386 -1.3848 O.3 1 UNK -0.5057
6 O5 -1.2992 -3.3821 0.8181 O.3 1 UNK -0.5057
7 O6 4.3431 -3.1472 -1.4126 O.2 1 UNK -0.2919
8 O7 4.8276 -5.0617 0.4093 O.3 1 UNK -0.3874
9 O8 -3.1383 2.0022 -1.0426 O.2 1 UNK -0.2864
10 O9 -3.7461 -2.8543 1.1005 O.2 1 UNK -0.2865
11 O10 -5.6351 2.5221 -0.7881 O.3 1 UNK -0.4944
12 N 3.2968 4.5645 1.9711 N.4 1 UNK 0.2228
13 C 1.6090 0.0585 -1.1691 C.3 1 UNK 0.0934
14 C1 2.6363 -2.0367 -0.1703 C.3 1 UNK 0.1325
15 C2 2.6414 -1.0601 -1.3485 C.3 1 UNK 0.0141
16 C3 1.2578 -2.6820 0.0055 C.3 1 UNK 0.0123
17 C4 0.2623 -0.4430 -0.7107 C.ar 1 UNK 0.0302
18 C5 0.1046 -1.7139 -0.1318 C.ar 1 UNK 0.0070
19 C6 2.8665 2.0178 -0.8265 C.3 1 UNK 0.1655
20 C7 2.6963 3.3367 -0.0700 C.3 1 UNK 0.0439
21 C8 3.3803 3.2687 1.3003 C.3 1 UNK 0.0093
22 C9 4.8397 2.8189 1.1435 C.3 1 UNK 0.1234
23 C10 4.8949 1.5046 0.3510 C.3 1 UNK 0.0900
24 C11 -0.8554 0.4001 -0.8362 C.ar 1 UNK 0.1345
25 C12 3.6679 -3.1074 -0.3851 C.2 1 UNK 0.1900
26 C13 -1.1709 -2.1281 0.2872 C.ar 1 UNK 0.1322
27 C14 -2.1203 -0.0182 -0.4079 C.ar 1 UNK 0.0784
28 C15 -2.2784 -1.2832 0.1525 C.ar 1 UNK 0.0782
29 C16 6.3253 1.0525 0.0764 C.3 1 UNK -0.0359
30 C17 3.8228 -4.1223 0.7275 C.3 1 UNK 0.1051
31 C18 -3.2787 0.8870 -0.5559 C.2 1 UNK 0.2016
32 C19 -3.6078 -1.7429 0.6046 C.2 1 UNK 0.1982
33 C20 -4.6096 0.4269 -0.1098 C.ar 1 UNK 0.0748
34 C21 -4.7686 -0.8424 0.4498 C.ar 1 UNK 0.0367
35 C22 -5.7171 1.2717 -0.2505 C.ar 1 UNK 0.1316
36 C23 -6.0351 -1.2675 0.8686 C.ar 1 UNK -0.0500
37 C24 -6.9775 0.8442 0.1678 C.ar 1 UNK -0.0192
38 C25 -7.1362 -0.4226 0.7261 C.ar 1 UNK -0.0576
39 C26 -5.3754 3.5973 0.1113 C.3 1 UNK 0.0788
40 H 2.4045 -0.6548 1.2153 H 1 UNK 0.2108
41 H1 5.5615 4.6465 0.9323 H 1 UNK 0.2102
42 H2 0.1892 1.9006 -1.6657 H 1 UNK 0.2922
43 H3 -0.5472 -3.9349 0.9011 H 1 UNK 0.2922
44 H4 4.9120 -5.7024 1.1327 H 1 UNK 0.2100
45 H5 2.3183 4.8381 2.0616 H 1 UNK 0.1998
46 H6 3.7961 5.2643 1.4222 H 1 UNK 0.1998
47 H7 3.7177 4.4955 2.8977 H 1 UNK 0.1998
48 H8 1.4890 0.5050 -2.1341 H 1 UNK 0.0649
49 H9 3.6144 -0.6227 -1.4308 H 1 UNK 0.0326
50 H10 2.3876 -1.6065 -2.2328 H 1 UNK 0.0326
51 H11 1.2138 -3.1219 0.9799 H 1 UNK 0.0347
52 H12 1.1514 -3.4038 -0.7771 H 1 UNK 0.0347
53 H13 2.5205 2.1396 -1.8317 H 1 UNK 0.0912
54 H14 1.6530 3.5304 0.0676 H 1 UNK 0.0370
55 H15 3.1478 4.1210 -0.6409 H 1 UNK 0.0370
56 H16 2.8745 2.5473 1.9075 H 1 UNK 0.0878
57 H17 5.2589 2.6774 2.1178 H 1 UNK 0.0676
58 H18 4.4001 0.7748 0.9572 H 1 UNK 0.0622
59 H19 6.8199 1.7824 -0.5298 H 1 UNK 0.0255
60 H20 6.3103 0.1136 -0.4367 H 1 UNK 0.0255
61 H21 6.8493 0.9442 1.0030 H 1 UNK 0.0255
62 H22 4.0896 -3.6151 1.6311 H 1 UNK 0.0637
63 H23 2.8948 -4.6401 0.8527 H 1 UNK 0.0637
64 H24 -6.1541 -2.2053 1.2825 H 1 UNK 0.0625
65 H25 -7.7936 1.4672 0.0636 H 1 UNK 0.0654
66 H26 -8.0697 -0.7364 1.0347 H 1 UNK 0.0619
67 H27 -5.3359 4.5170 -0.4342 H 1 UNK 0.0660
68 H28 -4.4389 3.4333 0.6022 H 1 UNK 0.0660
69 H29 -6.1564 3.6486 0.8409 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 13 1
2 1 19 1
3 2 19 1
4 2 23 1
5 3 14 1
6 4 22 1
7 5 24 1
8 6 26 1
9 7 25 2
10 8 30 1
11 9 31 2
12 10 32 2
13 11 35 1
14 11 39 1
15 12 21 1
16 13 15 1
17 13 17 1
18 14 15 1
19 14 16 1
20 14 25 1
21 16 18 1
22 17 18 ar
23 17 24 ar
24 18 26 ar
25 19 20 1
26 20 21 1
27 21 22 1
28 22 23 1
29 23 29 1
30 24 27 ar
31 25 30 1
32 26 28 ar
33 27 28 ar
34 27 31 1
35 28 32 1
36 31 33 1
37 32 34 1
38 33 34 ar
39 33 35 ar
40 34 36 ar
41 35 37 ar
42 36 38 ar
43 37 38 ar
44 3 40 1
45 4 41 1
46 5 42 1
47 6 43 1
48 8 44 1
49 12 45 1
50 12 46 1
51 12 47 1
52 13 48 1
53 15 49 1
54 15 50 1
55 16 51 1
56 16 52 1
57 19 53 1
58 20 54 1
59 20 55 1
60 21 56 1
61 22 57 1
62 23 58 1
63 29 59 1
64 29 60 1
65 29 61 1
66 30 62 1
67 30 63 1
68 36 64 1
69 37 65 1
70 38 66 1
71 39 67 1
72 39 68 1
73 39 69 1
@<TRIPOS>MOLECULE
FDBD00852
36 38 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 8.2055 -2.8753 -0.0086 O.2 1 UNK -0.2704
2 N 4.5374 2.2038 -0.0223 N.4 1 UNK -0.3577
3 N1 0.4830 -1.6504 -0.1046 N.4 1 UNK 0.2272
4 N2 9.8634 -1.3705 -0.0425 N.am 1 UNK -0.3253
5 C 1.4734 -0.5966 -0.3700 C.3 1 UNK -0.0184
6 C1 2.8774 -1.1014 0.0347 C.3 1 UNK 0.0177
7 C2 1.0906 0.6936 0.3960 C.3 1 UNK -0.0041
8 C3 3.8428 0.0771 0.0090 C.3 1 UNK -0.0138
9 C4 1.9976 1.8827 0.0035 C.3 1 UNK -0.0071
10 C5 3.4470 1.4121 -0.0034 C.3 1 UNK 0.0206
11 C6 5.2350 0.0869 -0.0071 C.3 1 UNK 0.0040
12 C7 5.6336 1.4203 -0.0259 C.3 1 UNK 0.0470
13 C8 6.1560 -0.9606 -0.0063 C.3 1 UNK -0.0402
14 C9 6.9839 1.7701 -0.0445 C.3 1 UNK -0.0371
15 C10 7.5135 -0.6187 -0.0249 C.3 1 UNK 0.0372
16 C11 -0.7488 -1.3868 -0.8631 C.3 1 UNK -0.0446
17 C12 7.9142 0.7246 -0.0437 C.3 1 UNK -0.0477
18 C13 8.5611 -1.7081 -0.0248 C.2 1 UNK 0.2416
19 H 4.5337 3.1882 -0.0319 H 1 UNK 0.1656
20 H1 0.8664 -2.5527 -0.3863 H 1 UNK 0.2013
21 H2 0.2660 -1.6621 0.8920 H 1 UNK 0.2013
22 H3 10.5539 -2.0723 -0.0426 H 1 UNK 0.1453
23 H4 10.1258 -0.4217 -0.0553 H 1 UNK 0.1453
24 H5 1.4874 -0.3625 -1.4140 H 1 UNK 0.0854
25 H6 3.2042 -1.8504 -0.6560 H 1 UNK 0.0369
26 H7 2.8446 -1.5262 1.0162 H 1 UNK 0.0369
27 H8 1.1883 0.5150 1.4465 H 1 UNK 0.0323
28 H9 0.0822 0.9454 0.1418 H 1 UNK 0.0323
29 H10 1.8798 2.6747 0.7133 H 1 UNK 0.0330
30 H11 1.7269 2.2419 -0.9674 H 1 UNK 0.0330
31 H12 5.8497 -1.9460 0.0074 H 1 UNK 0.0632
32 H13 7.2839 2.7574 -0.0583 H 1 UNK 0.0638
33 H14 -0.5272 -1.3734 -1.9098 H 1 UNK 0.0777
34 H15 -1.1513 -0.4392 -0.5716 H 1 UNK 0.0777
35 H16 -1.4643 -2.1560 -0.6599 H 1 UNK 0.0777
36 H17 8.9216 0.9483 -0.0573 H 1 UNK 0.0626
@<TRIPOS>BOND
1 18 1 2
2 2 10 1
3 12 2 1
4 3 16 1
5 18 4 am
6 5 3 1
7 6 5 1
8 5 7 1
9 8 6 1
10 9 7 1
11 8 10 1
12 11 8 1
13 10 9 1
14 11 12 1
15 13 11 1
16 14 12 1
17 15 13 1
18 17 14 1
19 15 17 1
20 15 18 1
21 2 19 1
22 3 20 1
23 3 21 1
24 4 22 1
25 4 23 1
26 5 24 1
27 6 25 1
28 6 26 1
29 7 27 1
30 7 28 1
31 9 29 1
32 9 30 1
33 13 31 1
34 14 32 1
35 16 33 1
36 16 34 1
37 16 35 1
38 17 36 1
@<TRIPOS>MOLECULE
FDBD00853
25 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.7010 -2.4152 -0.0041 Cl 1 UNK -0.0815
2 S -2.3843 1.2390 0.0262 S.O2 1 UNK 0.0616
3 S1 2.9884 0.8025 0.1072 S.O2 1 UNK 0.0574
4 O -2.6655 1.5600 1.4114 O.2 1 UNK -0.1529
5 O1 -2.1586 2.2718 -0.9652 O.2 1 UNK -0.1529
6 O2 2.8058 2.1097 0.7178 O.2 1 UNK -0.1532
7 O3 3.9631 -0.1273 0.6553 O.2 1 UNK -0.1532
8 N -3.5780 0.1713 -0.5689 N.3 1 UNK -0.1728
9 N1 -2.3503 -1.8587 -0.0568 N.pl3 1 UNK -0.3284
10 N2 3.2964 1.0065 -1.5598 N.3 1 UNK -0.2035
11 C -0.9702 0.1815 0.0403 C.ar 1 UNK 0.1280
12 C1 -1.1247 -1.2131 0.0008 C.ar 1 UNK 0.0563
13 C2 -3.6052 -1.1526 0.0785 C.3 1 UNK 0.0798
14 C3 0.2871 0.7920 0.0681 C.ar 1 UNK -0.0057
15 C4 1.4314 0.0008 0.0573 C.ar 1 UNK 0.1252
16 C5 0.0498 -1.9826 -0.0200 C.ar 1 UNK -0.0187
17 C6 1.3139 -1.3856 0.0119 C.ar 1 UNK 0.0691
18 H -3.4110 0.0332 -1.5656 H 1 UNK 0.1498
19 H1 -2.3670 -2.8333 -0.1948 H 1 UNK 0.1474
20 H2 4.1947 1.4732 -1.6850 H 1 UNK 0.1442
21 H3 2.5576 1.5740 -1.9751 H 1 UNK 0.1442
22 H4 -4.3794 -1.7388 -0.3707 H 1 UNK 0.0644
23 H5 -3.7834 -1.0014 1.1227 H 1 UNK 0.0644
24 H6 0.3658 1.8206 0.0964 H 1 UNK 0.0658
25 H7 -0.0216 -3.0114 -0.0597 H 1 UNK 0.0652
@<TRIPOS>BOND
1 1 17 1
2 2 4 2
3 2 5 2
4 2 8 1
5 2 11 1
6 3 6 2
7 3 7 2
8 3 10 1
9 3 15 1
10 8 13 1
11 9 12 1
12 9 13 1
13 11 12 ar
14 11 14 ar
15 12 16 ar
16 14 15 ar
17 15 17 ar
18 16 17 ar
19 8 18 1
20 9 19 1
21 10 20 1
22 10 21 1
23 13 22 1
24 13 23 1
25 14 24 1
26 16 25 1
@<TRIPOS>MOLECULE
FDBD00854
46 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.8170 1.4846 0.4083 S.3 1 UNK -0.1275
2 O -1.5874 -2.6709 -0.8369 O.2 1 UNK -0.2734
3 O1 -5.2342 0.3887 -0.9304 O.co2 1 UNK -0.5478
4 O2 2.6385 -1.1185 1.5328 O.2 1 UNK -0.2693
5 O3 -4.7419 -1.1316 0.6951 O.co2 1 UNK -0.5478
6 N -2.1284 -0.7533 0.4282 N.am 1 UNK -0.2761
7 N1 0.9997 -0.9372 -0.1027 N.am 1 UNK -0.2969
8 N2 3.1869 -1.4924 -1.7351 N.4 1 UNK 0.2296
9 C -1.0556 -0.1398 1.2165 C.3 1 UNK 0.1003
10 C1 -0.1461 -1.2845 0.7497 C.3 1 UNK 0.1278
11 C2 -2.9692 0.0933 -0.3938 C.3 1 UNK 0.0807
12 C3 -2.6183 1.5593 -0.0603 C.3 1 UNK 0.0366
13 C4 -1.3746 -1.7953 -0.0292 C.2 1 UNK 0.2401
14 C5 3.3223 -0.4940 -0.6727 C.3 1 UNK 0.0637
15 C6 -3.3916 2.1445 1.1292 C.3 1 UNK -0.0486
16 C7 -2.7767 2.4631 -1.2843 C.3 1 UNK -0.0486
17 C8 3.0033 0.8983 -1.2376 C.3 1 UNK 0.0018
18 C9 4.7430 -0.5572 -0.0919 C.3 1 UNK 0.0018
19 C10 2.3074 -0.8847 0.3721 C.2 1 UNK 0.2649
20 C11 -4.3870 -0.3012 -0.1281 C.2 1 UNK 0.0635
21 C12 3.2914 2.0167 -0.2341 C.3 1 UNK -0.0472
22 C13 5.0186 0.5717 0.9034 C.3 1 UNK -0.0472
23 C14 4.7169 1.9401 0.3019 C.3 1 UNK -0.0526
24 H 0.8352 -0.7326 -1.0516 H 1 UNK 0.1497
25 H1 3.8507 -1.2866 -2.4817 H 1 UNK 0.2004
26 H2 2.2376 -1.4661 -2.1074 H 1 UNK 0.2004
27 H3 3.3780 -2.4200 -1.3563 H 1 UNK 0.2004
28 H4 -1.0484 0.0857 2.2624 H 1 UNK 0.0640
29 H5 0.4043 -1.8719 1.4546 H 1 UNK 0.0622
30 H6 -2.8153 -0.0179 -1.4468 H 1 UNK 0.0576
31 H7 -3.2747 1.5057 1.9796 H 1 UNK 0.0244
32 H8 -4.4292 2.2183 0.8785 H 1 UNK 0.0244
33 H9 -3.0100 3.1174 1.3588 H 1 UNK 0.0244
34 H10 -2.2345 2.0469 -2.1075 H 1 UNK 0.0244
35 H11 -2.3936 3.4368 -1.0606 H 1 UNK 0.0244
36 H12 -3.8128 2.5377 -1.5409 H 1 UNK 0.0244
37 H13 1.9670 0.9325 -1.5016 H 1 UNK 0.0328
38 H14 3.6312 1.0556 -2.0896 H 1 UNK 0.0328
39 H15 5.4459 -0.4857 -0.8954 H 1 UNK 0.0328
40 H16 4.8393 -1.4847 0.4329 H 1 UNK 0.0328
41 H17 2.6080 1.9323 0.5849 H 1 UNK 0.0267
42 H18 3.1739 2.9541 -0.7365 H 1 UNK 0.0267
43 H19 6.0492 0.5381 1.1892 H 1 UNK 0.0267
44 H20 4.3809 0.4320 1.7511 H 1 UNK 0.0267
45 H21 4.8442 2.6870 1.0574 H 1 UNK 0.0265
46 H22 5.3900 2.1024 -0.5139 H 1 UNK 0.0265
@<TRIPOS>BOND
1 1 9 1
2 1 12 1
3 2 13 2
4 3 20 ar
5 4 19 2
6 5 20 ar
7 6 9 1
8 6 11 1
9 6 13 am
10 7 10 1
11 7 19 am
12 8 14 1
13 9 10 1
14 10 13 1
15 11 12 1
16 11 20 1
17 12 15 1
18 12 16 1
19 14 17 1
20 14 18 1
21 14 19 1
22 17 21 1
23 18 22 1
24 21 23 1
25 22 23 1
26 7 24 1
27 8 25 1
28 8 26 1
29 8 27 1
30 9 28 1
31 10 29 1
32 11 30 1
33 15 31 1
34 15 32 1
35 15 33 1
36 16 34 1
37 16 35 1
38 16 36 1
39 17 37 1
40 17 38 1
41 18 39 1
42 18 40 1
43 21 41 1
44 21 42 1
45 22 43 1
46 22 44 1
47 23 45 1
48 23 46 1
@<TRIPOS>MOLECULE
FDBD00855
39 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.4165 2.7067 -1.2573 O.3 1 UNK -0.3819
2 O1 -3.8453 -1.0609 1.3085 O.3 1 UNK -0.5064
3 O2 -3.7420 -0.7456 -2.0639 O.3 1 UNK -0.3903
4 N 2.2727 0.0320 0.5169 N.4 1 UNK 0.2328
5 C 3.3738 -0.8535 0.1237 C.3 1 UNK -0.0203
6 C1 1.9088 0.9127 -0.5800 C.3 1 UNK -0.0023
7 C2 0.7603 1.8442 -0.1737 C.3 1 UNK 0.1197
8 C3 3.7126 -1.7668 1.3066 C.3 1 UNK -0.0193
9 C4 2.9206 -1.6928 -1.0756 C.3 1 UNK -0.0193
10 C5 4.5954 -0.0083 -0.2561 C.3 1 UNK -0.0193
11 C6 -0.4745 1.0629 0.2190 C.ar 1 UNK -0.0135
12 C7 -1.0381 0.1863 -0.6919 C.ar 1 UNK -0.0471
13 C8 -1.0138 1.2418 1.4812 C.ar 1 UNK -0.0525
14 C9 -2.1763 -0.5340 -0.3292 C.ar 1 UNK 0.0195
15 C10 -2.7332 -0.3663 0.9386 C.ar 1 UNK 0.1222
16 C11 -2.1519 0.5216 1.8438 C.ar 1 UNK -0.0195
17 C12 -2.7855 -1.4800 -1.3105 C.3 1 UNK 0.0727
18 H 1.1968 3.2174 -1.5242 H 1 UNK 0.2105
19 H1 -4.2444 -1.6601 0.7088 H 1 UNK 0.2921
20 H2 -4.1598 -1.3312 -2.7145 H 1 UNK 0.2098
21 H3 2.5640 0.5947 1.3162 H 1 UNK 0.2020
22 H4 1.4637 -0.5383 0.7633 H 1 UNK 0.2020
23 H5 1.6013 0.3215 -1.4171 H 1 UNK 0.0843
24 H6 2.7591 1.5092 -0.8370 H 1 UNK 0.0843
25 H7 1.0986 2.4145 0.6661 H 1 UNK 0.0698
26 H8 2.8540 -2.3515 1.5631 H 1 UNK 0.0287
27 H9 4.0017 -1.1702 2.1465 H 1 UNK 0.0287
28 H10 4.5187 -2.4164 1.0362 H 1 UNK 0.0287
29 H11 2.0684 -2.2781 -0.7997 H 1 UNK 0.0287
30 H12 3.7160 -2.3414 -1.3780 H 1 UNK 0.0287
31 H13 2.6609 -1.0449 -1.8866 H 1 UNK 0.0287
32 H14 4.9031 0.5732 0.5878 H 1 UNK 0.0287
33 H15 4.3402 0.6441 -1.0649 H 1 UNK 0.0287
34 H16 5.3954 -0.6524 -0.5563 H 1 UNK 0.0287
35 H17 -0.6212 0.0670 -1.6284 H 1 UNK 0.0626
36 H18 -0.5789 1.9003 2.1462 H 1 UNK 0.0622
37 H19 -2.5639 0.6456 2.7818 H 1 UNK 0.0654
38 H20 -2.0303 -1.8719 -1.9593 H 1 UNK 0.0608
39 H21 -3.2487 -2.3030 -0.8076 H 1 UNK 0.0608
@<TRIPOS>BOND
1 1 7 1
2 2 15 1
3 3 17 1
4 4 5 1
5 4 6 1
6 5 8 1
7 5 9 1
8 5 10 1
9 6 7 1
10 7 11 1
11 11 12 ar
12 11 13 ar
13 12 14 ar
14 13 16 ar
15 14 15 ar
16 14 17 1
17 15 16 ar
18 1 18 1
19 2 19 1
20 3 20 1
21 4 21 1
22 4 22 1
23 6 23 1
24 6 24 1
25 7 25 1
26 8 26 1
27 8 27 1
28 8 28 1
29 9 29 1
30 9 30 1
31 9 31 1
32 10 32 1
33 10 33 1
34 10 34 1
35 12 35 1
36 13 36 1
37 16 37 1
38 17 38 1
39 17 39 1
@<TRIPOS>MOLECULE
FDBD00856
50 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.0083 0.0138 1.4093 O.2 1 UNK -0.2693
2 N -2.3134 0.5416 0.1260 N.4 1 UNK 0.2439
3 N1 1.2097 0.4591 -0.5542 N.am 1 UNK -0.2804
4 C -1.0687 1.1383 -0.3928 C.3 1 UNK 0.0570
5 C1 -0.9730 2.6365 -0.0731 C.3 1 UNK -0.0008
6 C2 -3.4961 1.2545 -0.3896 C.3 1 UNK -0.0312
7 C3 -2.1943 3.3966 -0.5707 C.3 1 UNK -0.0427
8 C4 -3.4640 2.7426 -0.0450 C.3 1 UNK -0.0123
9 C5 -2.4267 -0.8810 -0.2201 C.3 1 UNK -0.0312
10 C6 0.0945 0.4674 0.2741 C.2 1 UNK 0.2655
11 C7 -3.7057 -1.4708 0.3714 C.3 1 UNK -0.0127
12 C8 -3.8544 -2.9478 0.0044 C.3 1 UNK -0.0511
13 C9 2.4867 -0.0821 -0.2736 C.ar 1 UNK 0.0394
14 C10 -5.1071 -3.5516 0.6189 C.3 1 UNK -0.0651
15 C11 3.4504 0.7184 0.3217 C.ar 1 UNK -0.0290
16 C12 2.7532 -1.4039 -0.5985 C.ar 1 UNK -0.0290
17 C13 4.7091 0.1848 0.5984 C.ar 1 UNK -0.0571
18 C14 4.0120 -1.9373 -0.3219 C.ar 1 UNK -0.0571
19 C15 3.1800 2.1443 0.6783 C.3 1 UNK -0.0379
20 C16 1.7263 -2.2803 -1.2396 C.3 1 UNK -0.0379
21 C17 4.9900 -1.1430 0.2767 C.ar 1 UNK -0.0611
22 H -2.2750 0.6288 1.1415 H 1 UNK 0.2041
23 H1 1.0988 0.8780 -1.4382 H 1 UNK 0.1550
24 H2 -1.0625 1.0073 -1.4547 H 1 UNK 0.0950
25 H3 -0.0996 3.0367 -0.5442 H 1 UNK 0.0325
26 H4 -0.9202 2.7484 0.9897 H 1 UNK 0.0325
27 H5 -4.3751 0.8198 0.0386 H 1 UNK 0.0815
28 H6 -3.4981 1.1625 -1.4556 H 1 UNK 0.0815
29 H7 -2.2069 3.3857 -1.6406 H 1 UNK 0.0269
30 H8 -2.1474 4.4060 -0.2187 H 1 UNK 0.0269
31 H9 -3.5019 2.8565 1.0182 H 1 UNK 0.0317
32 H10 -4.3067 3.2170 -0.5030 H 1 UNK 0.0317
33 H11 -1.5814 -1.4077 0.1710 H 1 UNK 0.0815
34 H12 -2.4589 -0.9784 -1.2852 H 1 UNK 0.0815
35 H13 -4.5475 -0.9303 -0.0083 H 1 UNK 0.0317
36 H14 -3.6550 -1.3898 1.4371 H 1 UNK 0.0317
37 H15 -2.9994 -3.4826 0.3619 H 1 UNK 0.0264
38 H16 -3.9332 -3.0228 -1.0601 H 1 UNK 0.0264
39 H17 -5.0483 -3.4865 1.6853 H 1 UNK 0.0230
40 H18 -5.1878 -4.5782 0.3282 H 1 UNK 0.0230
41 H19 -5.9669 -3.0151 0.2757 H 1 UNK 0.0230
42 H20 5.4326 0.7725 1.0412 H 1 UNK 0.0621
43 H21 4.2198 -2.9197 -0.5601 H 1 UNK 0.0621
44 H22 2.1773 2.3968 0.4031 H 1 UNK 0.0278
45 H23 3.8641 2.7788 0.1546 H 1 UNK 0.0278
46 H24 3.3050 2.2782 1.7325 H 1 UNK 0.0278
47 H25 0.8231 -1.7250 -1.3834 H 1 UNK 0.0278
48 H26 1.5310 -3.1217 -0.6080 H 1 UNK 0.0278
49 H27 2.0896 -2.6217 -2.1863 H 1 UNK 0.0278
50 H28 5.9213 -1.5377 0.4815 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 10 2
2 2 4 1
3 2 6 1
4 2 9 1
5 3 10 am
6 3 13 1
7 4 5 1
8 4 10 1
9 5 7 1
10 6 8 1
11 7 8 1
12 9 11 1
13 11 12 1
14 12 14 1
15 13 15 ar
16 13 16 ar
17 15 17 ar
18 15 19 1
19 16 18 ar
20 16 20 1
21 17 21 ar
22 18 21 ar
23 2 22 1
24 3 23 1
25 4 24 1
26 5 25 1
27 5 26 1
28 6 27 1
29 6 28 1
30 7 29 1
31 7 30 1
32 8 31 1
33 8 32 1
34 9 33 1
35 9 34 1
36 11 35 1
37 11 36 1
38 12 37 1
39 12 38 1
40 14 39 1
41 14 40 1
42 14 41 1
43 17 42 1
44 18 43 1
45 19 44 1
46 19 45 1
47 19 46 1
48 20 47 1
49 20 48 1
50 20 49 1
51 21 50 1
@<TRIPOS>MOLECULE
FDBD00857
48 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.0176 -2.3878 0.7642 O.3 1 UNK -0.4884
2 O1 1.0567 -2.9748 -0.6253 O.3 1 UNK -0.4884
3 O2 -2.0137 -4.9343 -0.3633 O.3 1 UNK -0.3850
4 O3 -2.4532 2.4412 0.7960 O.2 1 UNK -0.2025
5 O4 3.2369 1.3506 -0.8435 O.2 1 UNK -0.2025
6 O5 -2.7254 -1.0003 -1.3759 O.3 1 UNK -0.8282
7 O6 2.2658 -1.8747 1.4564 O.3 1 UNK -0.8282
8 O7 -2.9462 4.7023 -0.2480 O.co2 1 UNK -0.5377
9 O8 4.5465 3.3050 0.1107 O.co2 1 UNK -0.5377
10 O9 -3.4332 3.8643 -2.3194 O.co2 1 UNK -0.5377
11 O10 4.7305 2.4163 2.2099 O.co2 1 UNK -0.5377
12 C -0.7956 -4.3435 0.0956 C.3 1 UNK 0.1229
13 C1 -1.1339 -3.4001 1.2425 C.3 1 UNK 0.1186
14 C2 -0.1450 -3.5992 -1.0649 C.3 1 UNK 0.1186
15 C3 -1.9615 -1.1748 1.3810 C.ar 1 UNK 0.1358
16 C4 1.4409 -1.8416 -1.2913 C.ar 1 UNK 0.1358
17 C5 -2.2512 0.0202 0.7188 C.ar 1 UNK 0.1078
18 C6 2.1603 -0.8219 -0.6730 C.ar 1 UNK 0.1078
19 C7 -2.1789 1.2378 1.3977 C.ar 1 UNK 0.3661
20 C8 2.5278 0.3134 -1.3974 C.ar 1 UNK 0.3661
21 C9 -1.5986 -1.1436 2.7282 C.ar 1 UNK -0.0188
22 C10 1.0873 -1.7303 -2.6330 C.ar 1 UNK -0.0188
23 C11 -2.6371 0.0178 -0.7034 C.ar 1 UNK -0.1119
24 C12 2.5453 -0.9188 0.7461 C.ar 1 UNK -0.1119
25 C13 -1.8156 1.2655 2.7441 C.ar 1 UNK 0.0433
26 C14 2.1746 0.4278 -2.7420 C.ar 1 UNK 0.0433
27 C15 -1.5257 0.0732 3.4081 C.ar 1 UNK -0.0494
28 C16 1.4540 -0.5955 -3.3585 C.ar 1 UNK -0.0494
29 C17 -2.9223 1.3366 -1.3038 C.ar 1 UNK 0.0324
30 C18 3.3067 0.2218 1.2942 C.ar 1 UNK 0.0324
31 C19 -2.8132 2.4233 -0.5334 C.ar 1 UNK 0.3777
32 C20 3.5902 1.2459 0.4836 C.ar 1 UNK 0.3777
33 C21 -3.1026 3.7165 -1.1564 C.2 1 UNK 0.1723
34 C22 4.3468 2.3618 1.0552 C.2 1 UNK 0.1723
35 H -2.4371 -5.4113 0.3675 H 1 UNK 0.2101
36 H1 -0.1062 -5.0828 0.4462 H 1 UNK 0.0661
37 H2 -1.6081 -3.9478 2.0299 H 1 UNK 0.0724
38 H3 -0.2383 -2.9509 1.6180 H 1 UNK 0.0724
39 H4 0.0808 -4.2916 -1.8488 H 1 UNK 0.0724
40 H5 -0.8193 -2.8514 -1.4270 H 1 UNK 0.0724
41 H6 -1.3834 -2.0231 3.2234 H 1 UNK 0.0654
42 H7 0.5545 -2.4862 -3.0910 H 1 UNK 0.0654
43 H8 -1.7614 2.1648 3.2474 H 1 UNK 0.0711
44 H9 2.4454 1.2665 -3.2789 H 1 UNK 0.0711
45 H10 -1.2567 0.0910 4.4043 H 1 UNK 0.0622
46 H11 1.1915 -0.5133 -4.3532 H 1 UNK 0.0622
47 H12 -3.1993 1.4172 -2.2947 H 1 UNK 0.0702
48 H13 3.6126 0.2279 2.2798 H 1 UNK 0.0702
@<TRIPOS>BOND
1 1 13 1
2 1 15 1
3 2 14 1
4 2 16 1
5 3 12 1
6 4 19 ar
7 4 31 ar
8 5 20 ar
9 5 32 ar
10 6 23 0
11 7 24 0
12 8 33 ar
13 9 34 ar
14 10 33 ar
15 11 34 ar
16 12 13 1
17 12 14 1
18 15 17 ar
19 15 21 ar
20 16 18 ar
21 16 22 ar
22 17 19 ar
23 17 23 ar
24 18 20 ar
25 18 24 ar
26 19 25 ar
27 20 26 ar
28 21 27 ar
29 22 28 ar
30 23 29 ar
31 24 30 ar
32 25 27 ar
33 26 28 ar
34 29 31 ar
35 30 32 ar
36 31 33 1
37 32 34 1
38 3 35 1
39 12 36 1
40 13 37 1
41 13 38 1
42 14 39 1
43 14 40 1
44 21 41 1
45 22 42 1
46 25 43 1
47 26 44 1
48 27 45 1
49 28 46 1
50 29 47 1
51 30 48 1
@<TRIPOS>MOLECULE
FDBD00858
33 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.0322 0.4769 0.1502 O.3 1 UNK -0.3140
2 O1 -4.0346 1.5268 1.7481 O.3 1 UNK -0.3924
3 O2 -4.7773 -1.6926 -0.8684 O.3 1 UNK -0.3924
4 O3 4.4283 1.0628 0.4752 O.2 1 UNK -0.2650
5 N 0.0754 0.8327 -0.7227 N.ar 1 UNK -0.0989
6 N1 1.1590 -1.2650 -0.1387 N.ar 1 UNK -0.1176
7 N2 1.8434 2.1778 -0.4018 N.ar 1 UNK -0.2933
8 N3 3.4679 -1.0467 0.4842 N.ar 1 UNK -0.2536
9 N4 2.3784 -3.1366 0.4546 N.pl3 1 UNK -0.2897
10 C -3.3872 0.1163 -0.0811 C.3 1 UNK 0.1110
11 C1 -1.2691 0.4257 -1.0473 C.3 1 UNK 0.2635
12 C2 1.1106 0.0563 -0.3272 C.ar 1 UNK 0.4821
13 C3 2.1804 0.8807 -0.1344 C.ar 1 UNK 0.2530
14 C4 0.5701 2.1174 -0.7540 C.ar 1 UNK 0.2536
15 C5 -4.1284 0.1975 1.2470 C.3 1 UNK 0.0728
16 C6 -3.4266 -1.2950 -0.6560 C.3 1 UNK 0.0728
17 C7 3.4546 0.3411 0.2967 C.ar 1 UNK 0.2913
18 C8 2.3872 -1.7764 0.2757 C.ar 1 UNK 0.3555
19 H -4.5045 1.5872 2.5945 H 1 UNK 0.2095
20 H1 -4.7962 -2.5908 -1.2341 H 1 UNK 0.2095
21 H2 0.3749 -1.8424 -0.2837 H 1 UNK 0.4627
22 H3 2.4177 2.9755 -0.3452 H 1 UNK 0.1714
23 H4 4.2986 -1.4866 0.7770 H 1 UNK 0.1760
24 H5 1.5543 -3.6494 0.2898 H 1 UNK 0.1493
25 H6 3.1961 -3.5998 0.7478 H 1 UNK 0.1493
26 H7 -3.8568 0.7751 -0.7813 H 1 UNK 0.0644
27 H8 -1.6862 1.0902 -1.7749 H 1 UNK 0.1378
28 H9 -1.2750 -0.5633 -1.4557 H 1 UNK 0.1378
29 H10 0.0096 2.9413 -1.0224 H 1 UNK 0.1601
30 H11 -5.1568 -0.0592 1.1005 H 1 UNK 0.0584
31 H12 -3.6931 -0.4848 1.9469 H 1 UNK 0.0584
32 H13 -2.9003 -1.3138 -1.5874 H 1 UNK 0.0584
33 H14 -2.9642 -1.9700 0.0335 H 1 UNK 0.0584
@<TRIPOS>BOND
1 1 10 1
2 1 11 1
3 2 15 1
4 3 16 1
5 4 17 2
6 5 11 1
7 5 12 ar
8 5 14 ar
9 6 12 ar
10 6 18 ar
11 7 13 ar
12 7 14 ar
13 8 17 ar
14 8 18 ar
15 9 18 1
16 10 15 1
17 10 16 1
18 12 13 ar
19 13 17 ar
20 2 19 1
21 3 20 1
22 6 21 1
23 7 22 1
24 8 23 1
25 9 24 1
26 9 25 1
27 10 26 1
28 11 27 1
29 11 28 1
30 14 29 1
31 15 30 1
32 15 31 1
33 16 32 1
34 16 33 1
@<TRIPOS>MOLECULE
FDBD00859
9 8 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.8879 -0.0095 -0.0027 O.3 1 UNK -0.2940
2 O1 -0.4855 -1.3044 -0.0003 O.2 1 UNK -0.2509
3 N 0.6761 0.6946 0.0026 N.am 1 UNK -0.1815
4 N1 -1.6135 0.6939 -0.0029 N.am 1 UNK -0.3117
5 C -0.4649 -0.0745 0.0033 C.2 1 UNK 0.3198
6 H 2.6269 0.6188 -0.0028 H 1 UNK 0.2414
7 H1 0.6433 1.6785 0.0056 H 1 UNK 0.1838
8 H2 -2.4967 0.2590 -0.0031 H 1 UNK 0.1465
9 H3 -1.5486 1.6762 -0.0071 H 1 UNK 0.1465
@<TRIPOS>BOND
1 1 3 1
2 2 5 2
3 3 5 am
4 4 5 am
5 1 6 1
6 3 7 1
7 4 8 1
8 4 9 1
@<TRIPOS>MOLECULE
FDBD00860
34 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 0.0488 2.1750 -0.1529 N.ar 1 UNK -0.0847
2 N1 0.5991 2.3578 1.0251 N.ar 1 UNK -0.1502
3 N2 -0.1817 4.2817 0.0652 N.ar 1 UNK -0.1769
4 N3 -5.9267 -2.4767 0.5053 N.1 1 UNK -0.1909
5 N4 5.8144 -2.6423 0.5551 N.1 1 UNK -0.1909
6 C -0.0037 0.7872 -0.7151 C.3 1 UNK 0.2358
7 C1 -1.2897 0.0797 -0.4508 C.ar 1 UNK 0.0273
8 C2 1.2989 0.0185 -0.4316 C.ar 1 UNK 0.0273
9 C3 -1.8452 -0.7463 -1.4280 C.ar 1 UNK -0.0506
10 C4 2.3901 0.2736 -1.2228 C.ar 1 UNK -0.0506
11 C5 -1.9366 0.2435 0.7741 C.ar 1 UNK -0.0506
12 C6 1.3083 -0.8858 0.6000 C.ar 1 UNK -0.0506
13 C7 -0.4151 3.2701 -0.7383 C.ar 1 UNK 0.2929
14 C8 -3.0478 -1.4084 -1.1804 C.ar 1 UNK -0.0439
15 C9 3.5708 -0.4229 -0.9653 C.ar 1 UNK -0.0439
16 C10 -3.1391 -0.4188 1.0216 C.ar 1 UNK -0.0439
17 C11 2.4891 -1.5821 0.8576 C.ar 1 UNK -0.0439
18 C12 -3.6946 -1.2447 0.0444 C.ar 1 UNK 0.0518
19 C13 3.6203 -1.3506 0.0749 C.ar 1 UNK 0.0518
20 C14 0.4354 3.6787 1.1236 C.ar 1 UNK 0.1544
21 C15 -4.9257 -1.9243 0.2986 C.1 1 UNK 0.0992
22 C16 4.8305 -2.0630 0.3397 C.1 1 UNK 0.0992
23 H 1.0088 1.7146 1.6478 H 1 UNK 0.2378
24 H1 -0.0316 0.8563 -1.7825 H 1 UNK 0.1202
25 H2 -1.3665 -0.8676 -2.3342 H 1 UNK 0.0623
26 H3 2.3387 0.9632 -1.9889 H 1 UNK 0.0623
27 H4 -1.5257 0.8546 1.4971 H 1 UNK 0.0623
28 H5 0.4636 -1.0467 1.1706 H 1 UNK 0.0623
29 H6 -0.8768 3.3187 -1.6600 H 1 UNK 0.1643
30 H7 -3.4589 -2.0193 -1.9035 H 1 UNK 0.0630
31 H8 4.4077 -0.2518 -1.5444 H 1 UNK 0.0630
32 H9 -3.6178 -0.2977 1.9278 H 1 UNK 0.0630
33 H10 2.5259 -2.2686 1.6273 H 1 UNK 0.0630
34 H11 0.7551 4.2109 1.9479 H 1 UNK 0.1082
@<TRIPOS>BOND
1 1 2 ar
2 1 6 1
3 1 13 ar
4 2 20 ar
5 3 13 ar
6 3 20 ar
7 4 21 3
8 5 22 3
9 6 7 1
10 6 8 1
11 7 9 ar
12 7 11 ar
13 8 10 ar
14 8 12 ar
15 9 14 ar
16 10 15 ar
17 11 16 ar
18 12 17 ar
19 14 18 ar
20 15 19 ar
21 16 18 ar
22 17 19 ar
23 18 21 1
24 19 22 1
25 2 23 1
26 6 24 1
27 9 25 1
28 10 26 1
29 11 27 1
30 12 28 1
31 13 29 1
32 14 30 1
33 15 31 1
34 16 32 1
35 17 33 1
36 20 34 1
@<TRIPOS>MOLECULE
FDBD00861
37 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.7343 -1.4552 -2.6992 Cl 1 UNK -0.0831
2 Cl1 -5.8775 -0.3380 0.5497 Cl 1 UNK -0.0835
3 Cl2 -0.9307 3.3780 1.2951 Cl 1 UNK -0.0755
4 S 1.5762 4.7242 0.4698 S.2 1 UNK -0.0849
5 O 0.6907 0.1654 0.0616 O.3 1 UNK -0.3610
6 N 2.0651 -2.3552 0.5330 N.4 1 UNK -0.1848
7 N1 3.9356 -3.1982 -0.2785 N.4 1 UNK -0.3096
8 C 0.0335 -1.0815 -0.2021 C.3 1 UNK 0.1444
9 C1 0.6364 -2.1475 0.7355 C.3 1 UNK 0.1820
10 C2 -1.4423 -0.9030 -0.0468 C.3 1 UNK 0.0056
11 C3 0.2556 1.1701 -0.8371 C.3 1 UNK 0.0756
12 C4 -2.3153 -1.0532 -1.1244 C.3 1 UNK 0.0482
13 C5 -1.9408 -0.5783 1.2148 C.3 1 UNK -0.0531
14 C6 3.0618 -1.6884 1.1687 C.3 1 UNK 0.1887
15 C7 0.9696 2.4517 -0.5219 C.ar 1 UNK 0.0036
16 C8 2.6228 -3.2493 -0.3238 C.3 1 UNK 0.2454
17 C9 -3.6869 -0.8785 -0.9402 C.3 1 UNK -0.0247
18 C10 -3.3123 -0.4037 1.3990 C.3 1 UNK -0.0430
19 C11 -4.1854 -0.5537 0.3215 C.3 1 UNK 0.0424
20 C12 4.2158 -2.2275 0.6504 C.3 1 UNK 0.0703
21 C13 2.2039 2.8046 -1.1179 C.ar 1 UNK -0.0479
22 C14 0.5069 3.3915 0.3577 C.ar 1 UNK 0.0834
23 C15 2.6518 4.0259 -0.6649 C.ar 1 UNK -0.0226
24 H 4.5763 -3.7372 -0.7965 H 1 UNK 0.1705
25 H1 0.1885 -1.4156 -1.2067 H 1 UNK 0.0711
26 H2 0.4788 -1.8374 1.7474 H 1 UNK 0.1061
27 H3 0.1482 -3.0739 0.5158 H 1 UNK 0.1061
28 H4 -0.7997 1.3124 -0.7322 H 1 UNK 0.0611
29 H5 0.4723 0.8739 -1.8422 H 1 UNK 0.0611
30 H6 -1.2948 -0.4672 2.0119 H 1 UNK 0.0622
31 H7 2.9736 -0.9455 1.8796 H 1 UNK 0.1392
32 H8 2.0853 -3.8866 -0.9320 H 1 UNK 0.1598
33 H9 -4.3329 -0.9895 -1.7373 H 1 UNK 0.0647
34 H10 -3.6811 -0.1635 2.3324 H 1 UNK 0.0632
35 H11 5.1683 -1.9397 0.9242 H 1 UNK 0.0869
36 H12 2.7052 2.2205 -1.8053 H 1 UNK 0.0627
37 H13 3.5319 4.4680 -0.9731 H 1 UNK 0.0694
@<TRIPOS>BOND
1 1 12 1
2 2 19 1
3 3 22 1
4 4 22 ar
5 4 23 ar
6 5 8 1
7 5 11 1
8 6 9 1
9 6 14 1
10 6 16 1
11 7 16 1
12 7 20 1
13 8 9 1
14 8 10 1
15 10 12 1
16 10 13 1
17 11 15 1
18 12 17 1
19 13 18 1
20 14 20 1
21 15 21 ar
22 15 22 ar
23 17 19 1
24 18 19 1
25 21 23 ar
26 7 24 1
27 8 25 1
28 9 26 1
29 9 27 1
30 11 28 1
31 11 29 1
32 13 30 1
33 14 31 1
34 16 32 1
35 17 33 1
36 18 34 1
37 20 35 1
38 21 36 1
39 23 37 1
@<TRIPOS>MOLECULE
FDBD00862
28 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -4.5170 -0.1564 0.0102 S.O2 1 UNK 0.0793
2 S1 4.5170 0.1563 0.0109 S.O2 1 UNK 0.0793
3 O -3.0163 0.4873 -0.0093 O.3 1 UNK -0.2387
4 O1 3.0163 -0.4872 -0.0122 O.3 1 UNK -0.2387
5 O2 -4.7490 -0.7979 1.2883 O.2 1 UNK -0.1475
6 O3 -4.7668 -0.8337 -1.2460 O.2 1 UNK -0.1475
7 O4 4.7442 0.8017 1.2879 O.2 1 UNK -0.1475
8 O5 4.7715 0.8298 -1.2464 O.2 1 UNK -0.1475
9 C -0.6222 0.4404 -0.0252 C.3 1 UNK -0.0250
10 C1 0.6223 -0.4403 -0.0373 C.3 1 UNK -0.0250
11 C2 -1.8980 -0.3894 -0.0047 C.3 1 UNK 0.0766
12 C3 1.8981 0.3893 -0.0145 C.3 1 UNK 0.0766
13 C4 -5.4021 1.3818 -0.0053 C.3 1 UNK 0.0817
14 C5 5.4021 -1.3818 0.0035 C.3 1 UNK 0.0817
15 H -0.6215 1.0540 -0.9018 H 1 UNK 0.0289
16 H1 -0.5990 1.0390 0.8614 H 1 UNK 0.0289
17 H2 0.6143 -1.0401 -0.9234 H 1 UNK 0.0289
18 H3 0.6065 -1.0528 0.8399 H 1 UNK 0.0289
19 H4 -1.9312 -1.0188 -0.8694 H 1 UNK 0.0584
20 H5 -1.9195 -1.0004 0.8734 H 1 UNK 0.0584
21 H6 1.9347 1.0161 -0.8810 H 1 UNK 0.0584
22 H7 1.9163 1.0028 0.8619 H 1 UNK 0.0584
23 H8 -5.2319 1.9005 0.9150 H 1 UNK 0.0489
24 H9 -6.4487 1.1900 -0.1184 H 1 UNK 0.0489
25 H10 -5.0593 1.9823 -0.8219 H 1 UNK 0.0489
26 H11 5.2285 -1.8977 0.9247 H 1 UNK 0.0489
27 H12 6.4491 -1.1903 -0.1062 H 1 UNK 0.0489
28 H13 5.0624 -1.9849 -0.8125 H 1 UNK 0.0489
@<TRIPOS>BOND
1 1 3 1
2 1 5 2
3 1 6 2
4 1 13 1
5 2 4 1
6 2 7 2
7 2 8 2
8 2 14 1
9 3 11 1
10 4 12 1
11 9 10 1
12 9 11 1
13 10 12 1
14 9 15 1
15 9 16 1
16 10 17 1
17 10 18 1
18 11 19 1
19 11 20 1
20 12 21 1
21 12 22 1
22 13 23 1
23 13 24 1
24 13 25 1
25 14 26 1
26 14 27 1
27 14 28 1
@<TRIPOS>MOLECULE
FDBD00863
32 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.2053 -2.4798 0.2885 O.co2 1 UNK -0.5492
2 O1 -1.6049 1.7490 1.7885 O.2 1 UNK -0.2867
3 O2 2.1006 -2.1844 -0.4982 O.co2 1 UNK -0.5492
4 C 3.3677 -0.2163 0.2004 C.3 1 UNK 0.0208
5 C1 2.1962 0.6219 -0.1860 C.ar 1 UNK -0.0384
6 C2 0.9730 0.4537 0.4632 C.ar 1 UNK -0.0471
7 C3 -0.0875 1.2422 0.0822 C.ar 1 UNK 0.0225
8 C4 2.3236 1.5737 -1.1977 C.ar 1 UNK -0.0579
9 C5 3.8094 -0.0360 1.6671 C.3 1 UNK -0.0532
10 C6 0.0051 2.1893 -0.9110 C.ar 1 UNK -0.0509
11 C7 1.2280 2.3574 -1.5601 C.ar 1 UNK -0.0608
12 C8 -1.3982 1.0621 0.7769 C.2 1 UNK 0.1931
13 C9 3.1365 -1.7109 -0.0494 C.2 1 UNK 0.0489
14 C10 -2.4077 0.1271 0.3068 C.ar 1 UNK 0.0223
15 C11 -2.1688 -0.6431 -0.8315 C.ar 1 UNK -0.0509
16 C12 -3.6147 -0.0003 0.9943 C.ar 1 UNK -0.0509
17 C13 -3.1371 -1.5403 -1.2824 C.ar 1 UNK -0.0611
18 C14 -4.5828 -0.8977 0.5434 C.ar 1 UNK -0.0611
19 C15 -4.3438 -1.6676 -0.5950 C.ar 1 UNK -0.0617
20 H 4.1502 0.1402 -0.4364 H 1 UNK 0.0406
21 H1 0.8662 -0.2472 1.2131 H 1 UNK 0.0628
22 H2 3.2284 1.6981 -1.6781 H 1 UNK 0.0620
23 H3 3.0368 -0.3883 2.3181 H 1 UNK 0.0239
24 H4 3.9929 1.0004 1.8595 H 1 UNK 0.0239
25 H5 4.7049 -0.5951 1.8412 H 1 UNK 0.0239
26 H6 -0.8126 2.7631 -1.1702 H 1 UNK 0.0625
27 H7 1.3224 3.0616 -2.3086 H 1 UNK 0.0618
28 H8 -1.2757 -0.5491 -1.3400 H 1 UNK 0.0625
29 H9 -3.7915 0.5693 1.8365 H 1 UNK 0.0625
30 H10 -2.9605 -2.1099 -2.1247 H 1 UNK 0.0618
31 H11 -5.4758 -0.9920 1.0520 H 1 UNK 0.0618
32 H12 -5.0600 -2.3315 -0.9286 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 13 ar
2 2 12 2
3 3 13 ar
4 4 5 1
5 4 9 1
6 4 13 1
7 5 6 ar
8 5 8 ar
9 6 7 ar
10 7 10 ar
11 7 12 1
12 8 11 ar
13 10 11 ar
14 12 14 1
15 14 15 ar
16 14 16 ar
17 15 17 ar
18 16 18 ar
19 17 19 ar
20 18 19 ar
21 4 20 1
22 6 21 1
23 8 22 1
24 9 23 1
25 9 24 1
26 9 25 1
27 10 26 1
28 11 27 1
29 15 28 1
30 16 29 1
31 17 30 1
32 18 31 1
33 19 32 1
@<TRIPOS>MOLECULE
FDBD00864
28 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.8476 -1.6725 -0.3834 O.3 1 UNK -0.5067
2 N 1.6368 0.1678 -0.3146 N.pl3 1 UNK -0.3873
3 C 2.1128 -1.2579 -0.0436 C.3 1 UNK -0.0057
4 C1 0.1288 0.3241 -0.1041 C.ar 1 UNK 0.0189
5 C2 2.3658 1.1030 0.6459 C.3 1 UNK -0.0145
6 C3 1.9686 0.5116 -1.7640 C.3 1 UNK -0.0145
7 C4 1.8200 -1.6157 1.3970 C.3 1 UNK -0.0507
8 C5 -0.6410 -0.7632 -0.3488 C.ar 1 UNK -0.0004
9 C6 -0.3092 1.5380 0.3081 C.ar 1 UNK -0.0417
10 C7 -2.0152 -0.6197 -0.1578 C.ar 1 UNK 0.1186
11 C8 -1.6834 1.6817 0.4991 C.ar 1 UNK -0.0566
12 C9 -2.5364 0.6028 0.2662 C.ar 1 UNK -0.0201
13 H -2.4977 -2.4937 -0.6682 H 1 UNK 0.2921
14 H1 3.1659 -1.3233 -0.2215 H 1 UNK 0.0447
15 H2 1.6013 -1.9369 -0.6934 H 1 UNK 0.0447
16 H3 2.1180 0.8430 1.6538 H 1 UNK 0.0413
17 H4 2.0686 2.1130 0.4547 H 1 UNK 0.0413
18 H5 3.4220 1.0088 0.5026 H 1 UNK 0.0413
19 H6 1.4469 -0.1561 -2.4174 H 1 UNK 0.0413
20 H7 3.0224 0.4139 -1.9215 H 1 UNK 0.0413
21 H8 1.6691 1.5181 -1.9694 H 1 UNK 0.0413
22 H9 2.3325 -0.9355 2.0447 H 1 UNK 0.0244
23 H10 2.1538 -2.6135 1.5916 H 1 UNK 0.0244
24 H11 0.7666 -1.5512 1.5735 H 1 UNK 0.0244
25 H12 -0.2298 -1.6564 -0.6620 H 1 UNK 0.0672
26 H13 0.3436 2.3201 0.4731 H 1 UNK 0.0636
27 H14 -2.0690 2.5861 0.8127 H 1 UNK 0.0619
28 H15 -3.5531 0.7090 0.4076 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 10 1
2 2 3 1
3 2 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 4 8 ar
8 4 9 ar
9 8 10 ar
10 9 11 ar
11 10 12 ar
12 11 12 ar
13 1 13 1
14 3 14 1
15 3 15 1
16 5 16 1
17 5 17 1
18 5 18 1
19 6 19 1
20 6 20 1
21 6 21 1
22 7 22 1
23 7 23 1
24 7 24 1
25 8 25 1
26 9 26 1
27 11 27 1
28 12 28 1
@<TRIPOS>MOLECULE
FDBD00865
31 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.9339 -2.1697 1.3873 O.2 1 UNK -0.2911
2 N -2.7086 1.5779 -1.1978 N.ar 1 UNK -0.2630
3 N1 3.5372 0.5188 -0.9154 N.ar 1 UNK -0.2626
4 C -0.6783 -1.4643 -0.2903 C.3 1 UNK 0.0543
5 C1 -1.5851 -0.2332 -0.1467 C.ar 1 UNK -0.0162
6 C2 -0.2840 -1.8268 -1.7392 C.3 1 UNK -0.0486
7 C3 -1.4700 -2.6807 0.2595 C.3 1 UNK -0.0486
8 C4 0.6364 -1.3462 0.5198 C.2 1 UNK 0.1745
9 C5 1.6157 -0.2525 0.2714 C.ar 1 UNK 0.0363
10 C6 -2.0417 0.1195 1.0917 C.ar 1 UNK -0.0548
11 C7 -1.9160 0.4842 -1.2552 C.ar 1 UNK 0.0317
12 C8 -2.8601 1.2392 1.1911 C.ar 1 UNK -0.0433
13 C9 1.5068 0.9282 0.9617 C.ar 1 UNK -0.0483
14 C10 2.6163 -0.4326 -0.6426 C.ar 1 UNK 0.0380
15 C11 -3.1611 1.9278 0.0271 C.ar 1 UNK 0.0276
16 C12 2.4359 1.9312 0.7085 C.ar 1 UNK -0.0429
17 C13 3.4228 1.6790 -0.2309 C.ar 1 UNK 0.0276
18 H -1.1669 -1.9187 -2.3367 H 1 UNK 0.0242
19 H1 0.2472 -2.7556 -1.7425 H 1 UNK 0.0242
20 H2 0.3408 -1.0572 -2.1420 H 1 UNK 0.0242
21 H3 -2.3856 -2.7856 -0.2842 H 1 UNK 0.0242
22 H4 -1.6863 -2.5265 1.2960 H 1 UNK 0.0242
23 H5 -0.8839 -3.5687 0.1457 H 1 UNK 0.0242
24 H6 -1.7869 -0.4286 1.9282 H 1 UNK 0.0621
25 H7 -1.5490 0.1827 -2.1714 H 1 UNK 0.0832
26 H8 -3.2316 1.5476 2.1032 H 1 UNK 0.0633
27 H9 0.7531 1.0685 1.6525 H 1 UNK 0.0625
28 H10 2.6709 -1.3323 -1.1452 H 1 UNK 0.0836
29 H11 -3.7682 2.7592 0.0996 H 1 UNK 0.0829
30 H12 2.3919 2.8351 1.2046 H 1 UNK 0.0633
31 H13 4.1130 2.4226 -0.4197 H 1 UNK 0.0829
@<TRIPOS>BOND
1 1 8 2
2 2 11 ar
3 2 15 ar
4 3 14 ar
5 3 17 ar
6 4 5 1
7 4 6 1
8 4 7 1
9 4 8 1
10 5 10 ar
11 5 11 ar
12 8 9 1
13 9 13 ar
14 9 14 ar
15 10 12 ar
16 12 15 ar
17 13 16 ar
18 16 17 ar
19 6 18 1
20 6 19 1
21 6 20 1
22 7 21 1
23 7 22 1
24 7 23 1
25 10 24 1
26 11 25 1
27 12 26 1
28 13 27 1
29 14 28 1
30 15 29 1
31 16 30 1
32 17 31 1
@<TRIPOS>MOLECULE
FDBD00866
49 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 7.1203 1.2177 -0.1812 F 1 UNK -0.1659
2 F1 5.4236 1.9610 -1.3093 F 1 UNK -0.1659
3 F2 5.5951 2.4075 0.8121 F 1 UNK -0.1659
4 N -1.4229 -1.3901 -1.7050 N.4 1 UNK 0.2323
5 C -2.8883 -1.3832 -1.5652 C.3 1 UNK 0.0009
6 C1 -0.7915 -1.1400 -0.4226 C.3 1 UNK -0.0328
7 C2 -3.3992 -0.0748 -1.0455 C.ar 1 UNK 0.0075
8 C3 0.7294 -1.1591 -0.5672 C.3 1 UNK -0.0086
9 C4 1.4139 -0.8757 0.7725 C.3 1 UNK -0.0229
10 C5 -4.0893 0.0238 0.1737 C.ar 1 UNK -0.0094
11 C6 -3.5220 -1.7650 -2.9127 C.3 1 UNK -0.0173
12 C7 -4.5465 1.2902 0.6095 C.ar 1 UNK -0.0174
13 C8 2.9156 -0.9281 0.6536 C.ar 1 UNK -0.0466
14 C9 -3.1634 1.0590 -1.8238 C.ar 1 UNK -0.0527
15 C10 -4.3357 -1.1066 0.9700 C.ar 1 UNK -0.0536
16 C11 -4.3000 2.4209 -0.1865 C.ar 1 UNK -0.0540
17 C12 -3.6128 2.3043 -1.3951 C.ar 1 UNK -0.0607
18 C13 3.6152 0.2276 0.3399 C.ar 1 UNK -0.0469
19 C14 -5.2367 1.3891 1.8287 C.ar 1 UNK -0.0540
20 C15 3.5737 -2.1313 0.8600 C.ar 1 UNK -0.0585
21 C16 5.0049 0.1789 0.2300 C.ar 1 UNK 0.0551
22 C17 -5.0232 -0.9899 2.1783 C.ar 1 UNK -0.0612
23 C18 -5.4729 0.2555 2.6069 C.ar 1 UNK -0.0612
24 C19 4.9633 -2.1802 0.7501 C.ar 1 UNK -0.0610
25 C20 5.6789 -1.0250 0.4352 C.ar 1 UNK -0.0501
26 C21 5.7704 1.4135 -0.1068 C.3 1 UNK 0.4174
27 H -1.1447 -0.6631 -2.3641 H 1 UNK 0.2019
28 H1 -1.1273 -2.3046 -2.0467 H 1 UNK 0.2019
29 H2 -3.1720 -2.1104 -0.8334 H 1 UNK 0.0901
30 H3 -1.0896 -1.8980 0.2713 H 1 UNK 0.0814
31 H4 -1.0951 -0.1775 -0.0672 H 1 UNK 0.0814
32 H5 1.0226 -0.4117 -1.2745 H 1 UNK 0.0320
33 H6 1.0268 -2.1309 -0.9020 H 1 UNK 0.0320
34 H7 1.0968 -1.6077 1.4856 H 1 UNK 0.0315
35 H8 1.1384 0.1096 1.0859 H 1 UNK 0.0315
36 H9 -3.2454 -1.0445 -3.6538 H 1 UNK 0.0288
37 H10 -4.5872 -1.7836 -2.8134 H 1 UNK 0.0288
38 H11 -3.1745 -2.7327 -3.2088 H 1 UNK 0.0288
39 H12 -2.6553 0.9740 -2.7180 H 1 UNK 0.0622
40 H13 -4.0048 -2.0330 0.6581 H 1 UNK 0.0624
41 H14 -4.6306 3.3473 0.1258 H 1 UNK 0.0624
42 H15 -3.4376 3.1422 -1.9716 H 1 UNK 0.0618
43 H16 3.1120 1.1159 0.1891 H 1 UNK 0.0626
44 H17 -5.5726 2.3097 2.1522 H 1 UNK 0.0624
45 H18 3.0398 -2.9832 1.0929 H 1 UNK 0.0620
46 H19 -5.1985 -1.8277 2.7548 H 1 UNK 0.0618
47 H20 -5.9814 0.3405 3.5009 H 1 UNK 0.0618
48 H21 5.4620 -3.0709 0.9017 H 1 UNK 0.0618
49 H22 6.7071 -1.0610 0.3540 H 1 UNK 0.0623
@<TRIPOS>BOND
1 1 26 1
2 2 26 1
3 3 26 1
4 4 5 1
5 4 6 1
6 5 7 1
7 5 11 1
8 6 8 1
9 7 10 ar
10 7 14 ar
11 8 9 1
12 9 13 1
13 10 12 ar
14 10 15 ar
15 12 16 ar
16 12 19 ar
17 13 18 ar
18 13 20 ar
19 14 17 ar
20 15 22 ar
21 16 17 ar
22 18 21 ar
23 19 23 ar
24 20 24 ar
25 21 25 ar
26 21 26 1
27 22 23 ar
28 24 25 ar
29 4 27 1
30 4 28 1
31 5 29 1
32 6 30 1
33 6 31 1
34 8 32 1
35 8 33 1
36 9 34 1
37 9 35 1
38 11 36 1
39 11 37 1
40 11 38 1
41 14 39 1
42 15 40 1
43 16 41 1
44 17 42 1
45 18 43 1
46 19 44 1
47 20 45 1
48 22 46 1
49 23 47 1
50 24 48 1
51 25 49 1
@<TRIPOS>MOLECULE
FDBD00867
64 67 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -5.1988 1.0114 2.6487 Cl 1 UNK -0.1172
2 F 1.7710 -1.1253 0.3374 F 1 UNK -0.2377
3 O -2.6187 -1.0606 0.2305 O.3 1 UNK -0.4495
4 O1 1.1897 2.1227 1.7632 O.3 1 UNK -0.3886
5 O2 -4.5900 1.4386 -0.2206 O.2 1 UNK -0.2919
6 O3 -4.7409 -1.2315 -0.6586 O.2 1 UNK -0.2508
7 O4 6.5310 -2.1873 0.4425 O.2 1 UNK -0.2879
8 C -1.1106 0.8658 0.0671 C.3 1 UNK 0.0207
9 C1 -0.2764 0.2343 -1.0691 C.3 1 UNK -0.0253
10 C2 1.1947 0.6781 -1.0651 C.3 1 UNK 0.0003
11 C3 1.8527 0.2582 0.2943 C.3 1 UNK 0.1526
12 C4 -2.5167 0.2790 -0.2697 C.3 1 UNK 0.1799
13 C5 -1.1238 0.5055 -2.3083 C.3 1 UNK -0.0426
14 C6 -0.4882 0.4067 1.4030 C.3 1 UNK -0.0141
15 C7 -2.5700 0.2175 -1.8295 C.3 1 UNK 0.0041
16 C8 1.0180 0.7351 1.5209 C.3 1 UNK 0.0910
17 C9 3.3961 0.5928 0.3343 C.3 1 UNK 0.0443
18 C10 1.9434 0.0596 -2.2602 C.3 1 UNK -0.0432
19 C11 -1.1603 2.4175 0.0021 C.3 1 UNK -0.0551
20 C12 3.4342 0.3746 -2.2345 C.3 1 UNK -0.0301
21 C13 4.0336 -0.0318 -0.9126 C.2 1 UNK -0.0532
22 C14 -3.6608 0.9570 0.4258 C.2 1 UNK 0.1918
23 C15 -3.5629 1.1477 -2.5195 C.3 1 UNK -0.0583
24 C16 3.7136 2.1057 0.3249 C.3 1 UNK -0.0493
25 C17 4.0207 0.0382 1.6067 C.2 1 UNK -0.0674
26 C18 5.0359 -0.9237 -0.8713 C.2 1 UNK -0.0148
27 C19 -3.5795 0.9999 1.9345 C.3 1 UNK 0.0849
28 C20 5.0174 -0.8511 1.6546 C.2 1 UNK -0.0180
29 C21 -3.7945 -1.6991 -0.0404 C.2 1 UNK 0.3078
30 C22 5.6049 -1.3840 0.4119 C.2 1 UNK 0.1787
31 C23 -3.7406 -3.0888 0.5496 C.3 1 UNK 0.0421
32 C24 -5.0245 -3.8629 0.3073 C.3 1 UNK -0.0552
33 H 2.1359 2.3235 1.8363 H 1 UNK 0.2099
34 H1 -0.1101 -0.8189 -0.9800 H 1 UNK 0.0311
35 H2 1.2518 1.7420 -1.1634 H 1 UNK 0.0336
36 H3 -0.8492 -0.1481 -3.1097 H 1 UNK 0.0272
37 H4 -1.0008 1.4985 -2.6875 H 1 UNK 0.0272
38 H5 -0.6126 -0.6525 1.4893 H 1 UNK 0.0298
39 H6 -0.9903 0.9368 2.1852 H 1 UNK 0.0298
40 H7 -2.9361 -0.7496 -2.1046 H 1 UNK 0.0341
41 H8 1.3999 0.1826 2.3538 H 1 UNK 0.0626
42 H9 1.5254 0.4469 -3.1659 H 1 UNK 0.0272
43 H10 1.8323 -1.0030 -2.2017 H 1 UNK 0.0272
44 H11 -1.5934 2.7218 -0.9278 H 1 UNK 0.0237
45 H12 -0.1677 2.8097 0.0786 H 1 UNK 0.0237
46 H13 -1.7541 2.7895 0.8108 H 1 UNK 0.0237
47 H14 3.5751 1.4256 -2.3774 H 1 UNK 0.0310
48 H15 3.9181 -0.1707 -3.0177 H 1 UNK 0.0310
49 H16 -3.2993 2.1646 -2.3164 H 1 UNK 0.0234
50 H17 -4.5485 0.9542 -2.1507 H 1 UNK 0.0234
51 H18 -3.5373 0.9767 -3.5754 H 1 UNK 0.0234
52 H19 3.2961 2.5523 -0.5533 H 1 UNK 0.0242
53 H20 4.7741 2.2476 0.3275 H 1 UNK 0.0242
54 H21 3.2903 2.5644 1.1940 H 1 UNK 0.0242
55 H22 3.6438 0.3764 2.5059 H 1 UNK 0.0583
56 H23 5.4172 -1.2959 -1.7551 H 1 UNK 0.0656
57 H24 -3.0485 0.1385 2.2822 H 1 UNK 0.0509
58 H25 -3.0688 1.8938 2.2260 H 1 UNK 0.0509
59 H26 5.3784 -1.1671 2.5683 H 1 UNK 0.0653
60 H27 -3.5793 -3.0097 1.6044 H 1 UNK 0.0375
61 H28 -2.9420 -3.6181 0.0732 H 1 UNK 0.0375
62 H29 -5.8415 -3.3539 0.7746 H 1 UNK 0.0235
63 H30 -4.9324 -4.8451 0.7217 H 1 UNK 0.0235
64 H31 -5.2042 -3.9351 -0.7450 H 1 UNK 0.0235
@<TRIPOS>BOND
1 1 27 1
2 2 11 1
3 3 12 1
4 3 29 1
5 4 16 1
6 5 22 2
7 6 29 2
8 7 30 2
9 8 9 1
10 8 12 1
11 8 14 1
12 8 19 1
13 9 10 1
14 9 13 1
15 10 11 1
16 10 18 1
17 11 16 1
18 11 17 1
19 12 15 1
20 12 22 1
21 13 15 1
22 14 16 1
23 15 23 1
24 17 21 1
25 17 24 1
26 17 25 1
27 18 20 1
28 20 21 1
29 21 26 2
30 22 27 1
31 25 28 2
32 26 30 1
33 28 30 1
34 29 31 1
35 31 32 1
36 4 33 1
37 9 34 1
38 10 35 1
39 13 36 1
40 13 37 1
41 14 38 1
42 14 39 1
43 15 40 1
44 16 41 1
45 18 42 1
46 18 43 1
47 19 44 1
48 19 45 1
49 19 46 1
50 20 47 1
51 20 48 1
52 23 49 1
53 23 50 1
54 23 51 1
55 24 52 1
56 24 53 1
57 24 54 1
58 25 55 1
59 26 56 1
60 27 57 1
61 27 58 1
62 28 59 1
63 31 60 1
64 31 61 1
65 32 62 1
66 32 63 1
67 32 64 1
@<TRIPOS>MOLECULE
FDBD00868
39 40 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 5.0922 -24.3119 0.1716 C.ar 1 UNK 0.0408
2 C1 3.8794 -23.4586 0.4718 C.2 1 UNK 0.0752
3 C2 13.8419 -19.9870 -0.3728 C.2 1 UNK 0.2441
4 N 8.7012 -23.8494 -0.2522 N.2 1 UNK -0.1493
5 N1 8.7905 -22.5199 -0.0530 N.2 1 UNK -0.1493
6 C3 4.9947 -25.6937 -0.0307 C.ar 1 UNK 0.1258
7 C4 17.9456 -18.8977 0.6004 C.2 1 UNK 0.0432
8 C5 6.3450 -23.6963 0.0955 C.ar 1 UNK -0.0222
9 C6 12.4930 -20.6630 -0.2880 C.ar 1 UNK 0.0368
10 C7 16.7516 -19.8025 0.6867 C.3 1 UNK 0.0024
11 O 4.0431 -22.2202 0.6424 O.co2 1 UNK -0.5445
12 O1 13.9061 -18.7824 -0.1838 O.2 1 UNK -0.2702
13 C8 7.4942 -24.4432 -0.1791 C.ar 1 UNK 0.0870
14 O2 19.0872 -19.4283 0.5487 O.co2 1 UNK -0.5498
15 N2 14.9283 -20.7345 -0.6534 N.am 1 UNK -0.3110
16 C9 6.1416 -26.4432 -0.3055 C.ar 1 UNK -0.0175
17 C10 12.3886 -22.0408 -0.4983 C.ar 1 UNK -0.0476
18 C11 11.3459 -19.9182 0.0003 C.ar 1 UNK -0.0476
19 C12 9.9969 -21.9252 -0.1312 C.ar 1 UNK 0.0862
20 O3 2.7407 -23.9936 0.5452 O.co2 1 UNK -0.5445
21 C13 16.2281 -20.0926 -0.7325 C.3 1 UNK 0.0170
22 O4 17.7458 -17.6537 0.5992 O.co2 1 UNK -0.5498
23 C14 7.3900 -25.8213 -0.3802 C.ar 1 UNK -0.0311
24 C15 10.1011 -20.5478 0.0785 C.ar 1 UNK -0.0338
25 C16 11.1441 -22.6706 -0.4196 C.ar 1 UNK -0.0338
26 O5 3.7617 -26.3321 0.0394 O.3 1 UNK -0.5061
27 H 6.4224 -22.6780 0.2439 H 1 UNK 0.0647
28 H1 15.9838 -19.3270 1.2605 H 1 UNK 0.0340
29 H2 17.0314 -20.7205 1.1598 H 1 UNK 0.0340
30 H3 14.8413 -21.7037 -0.8028 H 1 UNK 0.1490
31 H4 6.0658 -27.4616 -0.4540 H 1 UNK 0.0655
32 H5 13.2330 -22.5943 -0.7122 H 1 UNK 0.0626
33 H6 11.4186 -18.9006 0.1558 H 1 UNK 0.0626
34 H7 16.9138 -20.7392 -1.2392 H 1 UNK 0.0466
35 H8 16.1366 -19.1726 -1.2711 H 1 UNK 0.0466
36 H9 8.2340 -26.3792 -0.5837 H 1 UNK 0.0640
37 H10 9.2567 -19.9942 0.2916 H 1 UNK 0.0639
38 H11 11.0714 -23.6883 -0.5747 H 1 UNK 0.0639
39 H12 2.9876 -25.8371 0.2232 H 1 UNK 0.2922
@<TRIPOS>BOND
1 1 2 1
2 9 3 1
3 4 13 1
4 5 4 2
5 1 6 ar
6 10 7 1
7 8 1 ar
8 9 17 ar
9 21 10 1
10 2 11 ar
11 3 12 2
12 13 8 ar
13 7 14 ar
14 3 15 am
15 16 6 ar
16 23 16 ar
17 17 25 ar
18 18 9 ar
19 24 18 ar
20 19 5 1
21 2 20 ar
22 15 21 1
23 7 22 ar
24 13 23 ar
25 24 19 ar
26 25 19 ar
27 6 26 1
28 8 27 1
29 10 28 1
30 10 29 1
31 15 30 1
32 16 31 1
33 17 32 1
34 18 33 1
35 21 34 1
36 21 35 1
37 23 36 1
38 24 37 1
39 25 38 1
40 26 39 1
@<TRIPOS>MOLECULE
FDBD00869
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.2645 -2.2031 -0.0845 S.O2 1 UNK 0.0736
2 O -2.6416 0.9657 -0.9788 O.2 1 UNK -0.3581
3 O1 0.9463 -3.2030 0.7288 O.2 1 UNK -0.1499
4 O2 -0.0563 -2.5245 -1.4698 O.2 1 UNK -0.1499
5 N -1.1693 -1.7273 0.7438 N.pl3 1 UNK -0.1968
6 N1 -1.9278 -0.2265 -0.9777 N.ar 1 UNK -0.0617
7 N2 3.5485 2.7532 0.0086 N.pl3 1 UNK -0.3580
8 C 1.2286 -0.7477 -0.0572 C.ar 1 UNK 0.1087
9 C1 2.1047 -0.5114 1.0022 C.ar 1 UNK -0.0333
10 C2 1.1228 0.1788 -1.0946 C.ar 1 UNK -0.0333
11 C3 -1.8451 -0.5383 0.2987 C.ar 1 UNK 0.1807
12 C4 2.7690 1.5778 -0.0129 C.ar 1 UNK 0.0247
13 C5 2.8748 0.6514 1.0243 C.ar 1 UNK -0.0392
14 C6 1.8930 1.3415 -1.0724 C.ar 1 UNK -0.0392
15 C7 -2.4539 0.3608 1.1589 C.ar 1 UNK 0.0232
16 C8 -2.9493 1.3051 0.2991 C.ar 1 UNK 0.1361
17 C9 -3.7089 2.5476 0.4835 C.3 1 UNK -0.0036
18 H -1.5160 -2.2540 1.4999 H 1 UNK 0.1753
19 H1 4.1668 2.9202 0.7563 H 1 UNK 0.1423
20 H2 3.4742 3.4066 -0.7241 H 1 UNK 0.1423
21 H3 2.1831 -1.1969 1.7696 H 1 UNK 0.0638
22 H4 0.4747 0.0040 -1.8785 H 1 UNK 0.0638
23 H5 3.5229 0.8262 1.8082 H 1 UNK 0.0636
24 H6 1.8147 2.0270 -1.8399 H 1 UNK 0.0636
25 H7 -2.5181 0.3276 2.1884 H 1 UNK 0.0688
26 H8 -3.8986 2.9945 -0.4700 H 1 UNK 0.0309
27 H9 -3.1433 3.2249 1.0887 H 1 UNK 0.0309
28 H10 -4.6385 2.3290 0.9662 H 1 UNK 0.0309
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 5 1
4 1 8 1
5 2 6 ar
6 2 16 ar
7 5 11 1
8 6 11 ar
9 7 12 1
10 8 9 ar
11 8 10 ar
12 9 13 ar
13 10 14 ar
14 11 15 ar
15 12 13 ar
16 12 14 ar
17 15 16 ar
18 16 17 1
19 5 18 1
20 7 19 1
21 7 20 1
22 9 21 1
23 10 22 1
24 13 23 1
25 14 24 1
26 15 25 1
27 17 26 1
28 17 27 1
29 17 28 1
@<TRIPOS>MOLECULE
FDBD00870
61 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 3.1470 0.0558 -4.0837 Cl 1 UNK -0.0835
2 S -4.0776 1.3631 -0.3981 S.O2 1 UNK 0.0756
3 O -2.4784 -0.9169 -1.7731 O.2 1 UNK -0.2512
4 O1 -4.2743 1.3435 -1.8347 O.2 1 UNK -0.1499
5 O2 -5.1090 1.8834 0.4784 O.2 1 UNK -0.1499
6 O3 1.9730 0.8376 1.9591 O.2 1 UNK -0.2701
7 O4 3.5342 -1.2547 1.6291 O.3 1 UNK -0.4944
8 N -2.6516 -2.3243 0.0526 N.am 1 UNK -0.2953
9 N1 -3.6209 -0.1965 0.1324 N.am 1 UNK -0.1693
10 N2 2.4795 2.5797 0.5136 N.am 1 UNK -0.3109
11 C -1.9155 -3.4350 -0.5090 C.3 1 UNK 0.0246
12 C1 -2.4497 -4.7719 0.0160 C.3 1 UNK -0.0345
13 C2 -0.4136 -3.2928 -0.2400 C.3 1 UNK -0.0345
14 C3 -2.0895 -5.0103 1.4824 C.3 1 UNK -0.0514
15 C4 -0.0567 -3.5336 1.2268 C.3 1 UNK -0.0514
16 C5 -0.5891 -4.8746 1.7230 C.3 1 UNK -0.0529
17 C6 -2.8734 -1.1463 -0.6339 C.2 1 UNK 0.3191
18 C7 -2.6061 2.2808 -0.0567 C.ar 1 UNK 0.1086
19 C8 -0.3015 3.7187 0.4775 C.ar 1 UNK -0.0458
20 C9 0.9398 4.4938 0.7652 C.3 1 UNK -0.0120
21 C10 -1.6285 2.3773 -1.0318 C.ar 1 UNK -0.0348
22 C11 -2.4586 2.8861 1.1794 C.ar 1 UNK -0.0348
23 C12 -0.4671 3.1019 -0.7626 C.ar 1 UNK -0.0567
24 C13 -1.2973 3.6104 1.4486 C.ar 1 UNK -0.0567
25 C14 2.0617 3.6484 1.3808 C.3 1 UNK 0.0159
26 C15 2.3992 1.2418 0.8804 C.2 1 UNK 0.2477
27 C16 2.8958 0.2599 -0.1178 C.ar 1 UNK 0.0796
28 C17 3.4369 -0.9365 0.3074 C.ar 1 UNK 0.1323
29 C18 2.7965 0.5865 -1.4558 C.ar 1 UNK -0.0277
30 C19 3.8978 -1.8454 -0.6453 C.ar 1 UNK -0.0178
31 C20 3.2576 -0.3223 -2.4083 C.ar 1 UNK 0.0419
32 C21 3.8080 -1.5383 -2.0031 C.ar 1 UNK -0.0399
33 C22 4.7312 -0.8695 2.3015 C.3 1 UNK 0.0788
34 H -3.0108 -2.4116 0.9651 H 1 UNK 0.1506
35 H1 -3.8946 -0.4632 1.0397 H 1 UNK 0.1781
36 H2 2.8368 2.8051 -0.3757 H 1 UNK 0.1490
37 H3 -2.0587 -3.4216 -1.5693 H 1 UNK 0.0499
38 H4 -2.0337 -5.5627 -0.5726 H 1 UNK 0.0283
39 H5 -3.5169 -4.7471 -0.0570 H 1 UNK 0.0283
40 H6 -0.1089 -2.3031 -0.5094 H 1 UNK 0.0283
41 H7 0.0929 -4.0328 -0.8238 H 1 UNK 0.0283
42 H8 -2.3975 -5.9969 1.7593 H 1 UNK 0.0266
43 H9 -2.5907 -4.2726 2.0736 H 1 UNK 0.0266
44 H10 -0.4810 -2.7508 1.8202 H 1 UNK 0.0266
45 H11 1.0097 -3.5447 1.3137 H 1 UNK 0.0266
46 H12 -0.0823 -5.6619 1.2051 H 1 UNK 0.0265
47 H13 -0.4137 -4.9336 2.7769 H 1 UNK 0.0265
48 H14 0.6965 5.2815 1.4472 H 1 UNK 0.0328
49 H15 1.3029 4.8641 -0.1707 H 1 UNK 0.0328
50 H16 -1.7572 1.9186 -1.9473 H 1 UNK 0.0637
51 H17 -3.1991 2.8025 1.8934 H 1 UNK 0.0637
52 H18 0.2695 3.1816 -1.4810 H 1 UNK 0.0621
53 H19 -1.1747 4.0663 2.3663 H 1 UNK 0.0621
54 H20 2.9020 4.2815 1.5758 H 1 UNK 0.0465
55 H21 1.6846 3.2104 2.2812 H 1 UNK 0.0465
56 H22 2.3877 1.4884 -1.7464 H 1 UNK 0.0641
57 H23 4.3052 -2.7450 -0.3456 H 1 UNK 0.0655
58 H24 4.1488 -2.2108 -2.7078 H 1 UNK 0.0633
59 H25 4.6798 -1.1764 3.3252 H 1 UNK 0.0660
60 H26 4.8412 0.1937 2.2530 H 1 UNK 0.0660
61 H27 5.5709 -1.3368 1.8308 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 31 1
2 2 4 2
3 2 5 2
4 2 9 1
5 2 18 1
6 3 17 2
7 6 26 2
8 7 28 1
9 7 33 1
10 8 11 1
11 8 17 am
12 9 17 am
13 10 25 1
14 10 26 am
15 11 12 1
16 11 13 1
17 12 14 1
18 13 15 1
19 14 16 1
20 15 16 1
21 18 21 ar
22 18 22 ar
23 19 20 1
24 19 23 ar
25 19 24 ar
26 20 25 1
27 21 23 ar
28 22 24 ar
29 26 27 1
30 27 28 ar
31 27 29 ar
32 28 30 ar
33 29 31 ar
34 30 32 ar
35 31 32 ar
36 8 34 1
37 9 35 1
38 10 36 1
39 11 37 1
40 12 38 1
41 12 39 1
42 13 40 1
43 13 41 1
44 14 42 1
45 14 43 1
46 15 44 1
47 15 45 1
48 16 46 1
49 16 47 1
50 20 48 1
51 20 49 1
52 21 50 1
53 22 51 1
54 23 52 1
55 24 53 1
56 25 54 1
57 25 55 1
58 29 56 1
59 30 57 1
60 32 58 1
61 33 59 1
62 33 60 1
63 33 61 1
@<TRIPOS>MOLECULE
FDBD00871
59 62 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 9.8379 -8.7772 0.4644 C.ar 1 UNK 0.0332
2 C1 8.7213 -9.3075 1.1185 C.ar 1 UNK -0.0369
3 C2 8.6895 -10.6395 1.5326 C.ar 1 UNK -0.0179
4 C3 9.7825 -11.4688 1.2792 C.ar 1 UNK 0.1234
5 C4 10.9175 -10.9524 0.6445 C.ar 1 UNK 0.0088
6 C5 10.9587 -9.6010 0.2769 C.ar 1 UNK -0.0161
7 C6 12.2605 -9.0605 -0.3176 C.3 1 UNK -0.0184
8 C7 12.1106 -11.8366 0.3495 C.2 1 UNK -0.1227
9 C8 13.1938 -11.3234 -0.5150 C.2 1 UNK -0.0106
10 C9 12.8868 -10.0702 -1.2971 C.3 1 UNK -0.0088
11 C10 14.0789 -9.4003 -2.0163 C.3 1 UNK -0.0340
12 C11 14.3864 -11.9291 -0.5989 C.2 1 UNK 0.1938
13 C12 15.4887 -11.3786 -1.4646 C.3 1 UNK 0.1491
14 C13 15.4482 -9.8377 -1.4622 C.3 1 UNK 0.0498
15 C14 15.6706 -9.3227 -0.0184 C.3 1 UNK 0.0554
16 C15 16.8225 -11.8072 -0.9158 C.2 1 UNK -0.0829
17 C16 17.4284 -11.0924 0.2282 C.1 1 UNK -0.1213
18 C17 16.8798 -9.9396 0.6425 C.2 1 UNK 0.2382
19 N 9.7881 -7.4876 0.0413 N.pl3 1 UNK -0.3358
20 N1 15.7670 -7.8509 0.0712 N.4 1 UNK 0.2394
21 O 15.3184 -11.8690 -2.7992 O.3 1 UNK -0.3765
22 C18 8.7283 -6.6126 0.5118 C.3 1 UNK 0.0004
23 C19 10.7384 -6.9459 -0.9135 C.3 1 UNK 0.0004
24 C20 14.5079 -7.1504 -0.2195 C.3 1 UNK -0.0426
25 C21 16.8743 -7.2765 -0.7097 C.3 1 UNK -0.0426
26 O1 17.3812 -9.3085 1.6269 O.2 1 UNK -0.2782
27 O2 9.7305 -12.8048 1.6607 O.3 1 UNK -0.5062
28 O3 12.1724 -12.9602 0.8221 O.3 1 UNK -0.8283
29 O4 14.6156 -12.9881 0.0731 O.2 1 UNK -0.2890
30 O5 17.3959 -12.7524 -1.4328 O.3 1 UNK -0.8242
31 C22 18.6258 -11.6645 0.8886 C.2 1 UNK -0.0493
32 O6 19.0551 -12.7465 0.5228 O.3 1 UNK -0.8122
33 N2 19.2380 -10.9999 1.8858 N.pl3 1 UNK -0.3682
34 H 7.9052 -8.7020 1.2983 H 1 UNK 0.0637
35 H1 7.8611 -11.0097 2.0242 H 1 UNK 0.0655
36 H2 12.9528 -8.8680 0.4752 H 1 UNK 0.0320
37 H3 12.0405 -8.1607 -0.8532 H 1 UNK 0.0320
38 H4 12.2328 -10.3679 -2.0899 H 1 UNK 0.0353
39 H5 13.9904 -8.3398 -1.9049 H 1 UNK 0.0277
40 H6 14.0408 -9.7023 -3.0421 H 1 UNK 0.0277
41 H7 16.2215 -9.4255 -2.0762 H 1 UNK 0.0396
42 H8 14.7925 -9.6325 0.5087 H 1 UNK 0.0946
43 H9 15.9785 -7.6897 1.0559 H 1 UNK 0.2035
44 H10 15.3449 -12.8386 -2.7932 H 1 UNK 0.2112
45 H11 8.1093 -7.1429 1.2050 H 1 UNK 0.0428
46 H12 8.1371 -6.2896 -0.3195 H 1 UNK 0.0428
47 H13 9.1578 -5.7608 0.9964 H 1 UNK 0.0428
48 H14 11.4560 -7.6976 -1.1681 H 1 UNK 0.0428
49 H15 11.2401 -6.1061 -0.4801 H 1 UNK 0.0428
50 H16 10.2194 -6.6348 -1.7960 H 1 UNK 0.0428
51 H17 14.2486 -7.2946 -1.2476 H 1 UNK 0.0778
52 H18 14.6282 -6.1051 -0.0253 H 1 UNK 0.0778
53 H19 13.7302 -7.5416 0.4027 H 1 UNK 0.0778
54 H20 16.6898 -7.4255 -1.7531 H 1 UNK 0.0778
55 H21 17.7902 -7.7578 -0.4372 H 1 UNK 0.0778
56 H22 16.9479 -6.2285 -0.5066 H 1 UNK 0.0778
57 H23 8.9660 -13.1414 2.0852 H 1 UNK 0.2922
58 H24 18.8916 -10.1269 2.1809 H 1 UNK 0.1414
59 H25 20.0323 -11.3867 2.3202 H 1 UNK 0.1414
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
3 1 19 1
4 2 3 ar
5 3 4 ar
6 4 5 ar
7 4 27 1
8 5 8 1
9 6 5 ar
10 6 7 1
11 7 10 1
12 8 9 2
13 8 28 0
14 9 12 0
15 10 9 1
16 10 11 1
17 11 14 1
18 12 13 1
19 12 29 2
20 13 16 1
21 13 21 1
22 14 13 1
23 14 15 1
24 15 18 1
25 15 20 1
26 16 17 2
27 16 30 0
28 17 18 0
29 17 31 2
30 18 26 2
31 19 22 1
32 19 23 1
33 20 24 1
34 20 25 1
35 31 32 0
36 31 33 1
37 2 34 1
38 3 35 1
39 7 36 1
40 7 37 1
41 10 38 1
42 11 39 1
43 11 40 1
44 14 41 1
45 15 42 1
46 20 43 1
47 21 44 1
48 22 45 1
49 22 46 1
50 22 47 1
51 23 48 1
52 23 49 1
53 23 50 1
54 24 51 1
55 24 52 1
56 24 53 1
57 25 54 1
58 25 55 1
59 25 56 1
60 27 57 1
61 33 58 1
62 33 59 1
@<TRIPOS>MOLECULE
FDBD00872
24 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 0.3268 -2.5685 -0.3483 Cl 1 UNK -0.0832
2 Cl1 1.5577 2.7422 -0.4689 Cl 1 UNK -0.0832
3 O -0.8331 0.5627 1.6108 O.2 1 UNK -0.2538
4 N -2.5375 0.9415 0.0895 N.am 1 UNK -0.0046
5 N1 -4.7329 0.1053 -0.4353 N.pl3 1 UNK -0.2907
6 N2 -3.0520 -1.3299 0.1316 N.pl3 1 UNK -0.2907
7 C 1.0681 0.0585 -0.3766 C.ar 1 UNK -0.0005
8 C1 -0.3560 0.3802 -0.7468 C.3 1 UNK 0.0702
9 C2 1.4479 -1.2654 -0.1813 C.ar 1 UNK 0.0460
10 C3 1.9932 1.0878 -0.2335 C.ar 1 UNK 0.0460
11 C4 2.7669 -1.5633 0.1610 C.ar 1 UNK -0.0430
12 C5 3.3121 0.7896 0.1090 C.ar 1 UNK -0.0430
13 C6 -1.2503 0.6137 0.4563 C.2 1 UNK 0.3141
14 C7 3.6990 -0.5360 0.3061 C.ar 1 UNK -0.0590
15 C8 -3.4099 -0.0184 -0.0737 C.2 1 UNK 0.3745
16 H -5.1139 0.9959 -0.6113 H 1 UNK 0.2545
17 H1 -5.2977 -0.6968 -0.5178 H 1 UNK 0.2545
18 H2 -2.1301 -1.5531 0.3951 H 1 UNK 0.2545
19 H3 -3.7177 -2.0458 0.0151 H 1 UNK 0.2545
20 H4 -0.7531 -0.4372 -1.3117 H 1 UNK 0.0424
21 H5 -0.3394 1.2894 -1.3107 H 1 UNK 0.0424
22 H6 3.0531 -2.5440 0.3069 H 1 UNK 0.0632
23 H7 4.0017 1.5498 0.2166 H 1 UNK 0.0632
24 H8 4.6748 -0.7566 0.5593 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 1
2 2 10 1
3 3 13 2
4 4 13 1
5 4 15 2
6 5 15 1
7 6 15 1
8 7 8 1
9 7 9 ar
10 7 10 ar
11 8 13 1
12 9 11 ar
13 10 12 ar
14 11 14 ar
15 12 14 ar
16 5 16 1
17 5 17 1
18 6 18 1
19 6 19 1
20 8 20 1
21 8 21 1
22 11 22 1
23 12 23 1
24 14 24 1
@<TRIPOS>MOLECULE
FDBD00873
28 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.8675 0.2664 -0.3322 O.3 1 UNK -0.4422
2 O1 -2.5930 0.0047 1.1692 O.2 1 UNK -0.2267
3 N 1.9620 0.2234 0.0392 N.4 1 UNK 0.2395
4 N1 -2.8543 1.2434 -0.7503 N.am 1 UNK -0.2950
5 C 1.1822 -0.9774 -0.4767 C.3 1 UNK 0.0069
6 C1 -0.2521 -0.9639 0.0419 C.3 1 UNK 0.1412
7 C2 1.9461 0.2229 1.5610 C.3 1 UNK -0.0417
8 C3 3.3999 0.1439 -0.4533 C.3 1 UNK -0.0417
9 C4 1.3200 1.5041 -0.4744 C.3 1 UNK -0.0417
10 C5 -1.1020 -2.1287 -0.4486 C.3 1 UNK -0.0226
11 C6 -2.1412 0.4613 0.1243 C.2 1 UNK 0.3981
12 H -2.4279 1.5768 -1.5726 H 1 UNK 0.1482
13 H1 -3.7921 1.4708 -0.5551 H 1 UNK 0.1482
14 H2 1.6642 -1.8745 -0.1484 H 1 UNK 0.0851
15 H3 1.1578 -0.9334 -1.5455 H 1 UNK 0.0851
16 H4 -0.1954 -1.0667 1.1054 H 1 UNK 0.0786
17 H5 2.3975 -0.6775 1.9221 H 1 UNK 0.0778
18 H6 0.9352 0.2788 1.9071 H 1 UNK 0.0778
19 H7 2.4945 1.0671 1.9237 H 1 UNK 0.0778
20 H8 3.8513 -0.7565 -0.0922 H 1 UNK 0.0778
21 H9 3.9483 0.9881 -0.0907 H 1 UNK 0.0778
22 H10 3.4110 0.1442 -1.5232 H 1 UNK 0.0778
23 H11 0.3091 1.5600 -0.1282 H 1 UNK 0.0778
24 H12 1.3311 1.5044 -1.5443 H 1 UNK 0.0778
25 H13 1.8684 2.3483 -0.1118 H 1 UNK 0.0778
26 H14 -1.1949 -2.0789 -1.5134 H 1 UNK 0.0267
27 H15 -2.0732 -2.0741 -0.0029 H 1 UNK 0.0267
28 H16 -0.6350 -3.0514 -0.1741 H 1 UNK 0.0267
@<TRIPOS>BOND
1 1 6 1
2 1 11 1
3 2 11 2
4 3 5 1
5 3 7 1
6 3 8 1
7 3 9 1
8 4 11 am
9 5 6 1
10 6 10 1
11 4 12 1
12 4 13 1
13 5 14 1
14 5 15 1
15 6 16 1
16 7 17 1
17 7 18 1
18 7 19 1
19 8 20 1
20 8 21 1
21 8 22 1
22 9 23 1
23 9 24 1
24 9 25 1
25 10 26 1
26 10 27 1
27 10 28 1
@<TRIPOS>MOLECULE
FDBD00874
23 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.4908 -1.7744 -0.0017 O.3 1 UNK -0.3674
2 O1 -0.4257 0.9848 -0.7818 O.3 1 UNK -0.3674
3 O2 1.8477 -0.5885 -0.5309 O.2 1 UNK -0.3460
4 O3 -2.9367 1.4617 0.8540 O.3 1 UNK -0.3869
5 O4 2.6510 0.2814 1.3509 O.2 1 UNK -0.3696
6 O5 3.3436 1.1211 -0.5951 O.2 1 UNK -0.0935
7 N 2.6919 0.3587 0.1223 N.4 1 UNK 0.1713
8 C -0.2566 0.2102 0.4176 C.3 1 UNK 0.1289
9 C1 -1.5715 -0.5016 0.6682 C.3 1 UNK 0.1164
10 C2 0.7002 -0.9390 0.2093 C.3 1 UNK 0.1840
11 C3 -2.5847 0.3868 -0.0085 C.3 1 UNK 0.1071
12 C4 -0.1633 -1.9433 -0.5206 C.3 1 UNK 0.0904
13 C5 -1.8051 0.9421 -1.1837 C.3 1 UNK 0.0767
14 H -3.4367 1.1184 1.6110 H 1 UNK 0.2100
15 H1 2.1016 -0.3565 1.7622 H 1 UNK 0.3323
16 H2 0.0791 0.8716 1.1888 H 1 UNK 0.0662
17 H3 -1.8113 -0.6687 1.6975 H 1 UNK 0.0650
18 H4 1.1125 -1.3037 1.1269 H 1 UNK 0.0812
19 H5 -3.4855 -0.1245 -0.2769 H 1 UNK 0.0643
20 H6 -0.1483 -1.7512 -1.5731 H 1 UNK 0.0599
21 H7 0.1901 -2.9428 -0.3756 H 1 UNK 0.0599
22 H8 -1.9211 0.3064 -2.0365 H 1 UNK 0.0586
23 H9 -2.1575 1.9157 -1.4535 H 1 UNK 0.0586
@<TRIPOS>BOND
1 1 9 1
2 1 12 1
3 2 8 1
4 2 13 1
5 3 7 1
6 3 10 1
7 4 11 1
8 5 7 1
9 6 7 2
10 8 9 1
11 8 10 1
12 9 11 1
13 10 12 1
14 11 13 1
15 4 14 1
16 5 15 1
17 8 16 1
18 9 17 1
19 10 18 1
20 11 19 1
21 12 20 1
22 12 21 1
23 13 22 1
24 13 23 1
@<TRIPOS>MOLECULE
FDBD00875
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -4.8016 -1.9280 0.8883 Cl 1 UNK -0.1012
2 Cl1 -4.2215 -0.9315 -1.7863 Cl 1 UNK -0.1012
3 Cl2 2.7541 -2.8402 -0.0042 Cl 1 UNK -0.0815
4 S -1.1984 2.0150 0.1052 S.O2 1 UNK 0.0619
5 S1 3.8657 0.1902 -0.1818 S.O2 1 UNK 0.0574
6 O -0.7982 2.8986 -0.9717 O.2 1 UNK -0.1529
7 O1 -1.2731 2.4718 1.4786 O.2 1 UNK -0.1529
8 O2 4.4837 -0.9826 -0.7934 O.2 1 UNK -0.1532
9 O3 3.9271 1.4875 -0.8464 O.2 1 UNK -0.1532
10 N -2.6699 1.2642 -0.3323 N.3 1 UNK -0.1673
11 N1 -1.9689 -0.9845 0.2685 N.pl3 1 UNK -0.3238
12 N2 4.5277 0.3628 1.3958 N.3 1 UNK -0.2035
13 C -2.9904 0.0341 0.4265 C.3 1 UNK 0.1215
14 C1 -0.1081 0.6268 0.1025 C.ar 1 UNK 0.1280
15 C2 -0.6180 -0.6778 0.1901 C.ar 1 UNK 0.0565
16 C3 1.2609 0.8863 -0.0119 C.ar 1 UNK -0.0057
17 C4 2.1582 -0.1762 -0.0418 C.ar 1 UNK 0.1252
18 C5 -4.3280 -0.5051 -0.0646 C.3 1 UNK 0.1405
19 C6 0.3133 -1.7283 0.1442 C.ar 1 UNK -0.0186
20 C7 1.6856 -1.4832 0.0347 C.ar 1 UNK 0.0691
21 H -2.6205 1.0224 -1.3220 H 1 UNK 0.1502
22 H1 -2.2447 -1.9281 0.2150 H 1 UNK 0.1477
23 H2 5.5226 0.5765 1.3255 H 1 UNK 0.1442
24 H3 4.4025 -0.5068 1.9141 H 1 UNK 0.1442
25 H4 -3.0371 0.2819 1.4664 H 1 UNK 0.0709
26 H5 1.6029 1.8580 -0.0736 H 1 UNK 0.0658
27 H6 -5.0710 0.2551 0.0574 H 1 UNK 0.0667
28 H7 -0.0228 -2.7028 0.1924 H 1 UNK 0.0652
@<TRIPOS>BOND
1 1 18 1
2 2 18 1
3 3 20 1
4 4 6 2
5 4 7 2
6 4 10 1
7 4 14 1
8 5 8 2
9 5 9 2
10 5 12 1
11 5 17 1
12 10 13 1
13 11 13 1
14 11 15 1
15 13 18 1
16 14 15 ar
17 14 16 ar
18 15 19 ar
19 16 17 ar
20 17 20 ar
21 19 20 ar
22 10 21 1
23 11 22 1
24 12 23 1
25 12 24 1
26 13 25 1
27 16 26 1
28 18 27 1
29 19 28 1
@<TRIPOS>MOLECULE
FDBD00876
79 80 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.2340 0.4728 -0.4820 O.2 1 UNK -0.2869
2 O1 5.4491 -0.1505 0.4683 O.2 1 UNK -0.2870
3 C -3.4542 1.0373 1.5973 C.3 1 UNK -0.0439
4 C1 -3.8115 -0.4606 1.6730 C.3 1 UNK -0.0505
5 C2 -1.8168 -3.8313 1.5000 C.3 1 UNK -0.0439
6 C3 -2.6006 -1.3815 1.4807 C.3 1 UNK -0.0526
7 C4 -3.0063 -2.8552 1.5917 C.3 1 UNK -0.0505
8 C5 -3.1937 1.4870 0.1418 C.3 1 UNK -0.0505
9 C6 -0.9806 -3.7067 0.2092 C.3 1 UNK -0.0502
10 C7 -2.7444 2.9433 -0.0205 C.3 1 UNK -0.0526
11 C8 -2.5555 3.3608 -1.4854 C.3 1 UNK -0.0507
12 C9 -4.5061 1.9173 2.2778 C.3 1 UNK -0.0624
13 C10 -1.7325 -4.0229 -1.0889 C.3 1 UNK -0.0491
14 C11 -2.3107 -5.2673 1.7066 C.3 1 UNK -0.0624
15 C12 -2.0397 4.7937 -1.7176 C.3 1 UNK -0.0467
16 C13 -0.8283 -3.8182 -2.3104 C.3 1 UNK -0.0320
17 C14 -1.9624 5.0766 -3.2208 C.3 1 UNK -0.0627
18 C15 -0.6729 5.0348 -1.0759 C.3 1 UNK -0.0627
19 C16 -0.3500 -2.3855 -2.4432 C.2 1 UNK -0.0762
20 C17 0.9661 -2.1035 -2.3747 C.2 1 UNK -0.0806
21 C18 -1.4270 -1.3644 -2.6880 C.3 1 UNK -0.0438
22 C19 1.6266 -0.7637 -2.5212 C.3 1 UNK -0.0052
23 C20 2.3227 -0.3435 -1.2711 C.2 1 UNK 0.0102
24 C21 3.6343 -0.5189 -1.0223 C.2 1 UNK 0.0039
25 C22 1.4347 0.3305 -0.2743 C.2 1 UNK 0.1905
26 C23 2.0290 0.8216 0.9790 C.ar 1 UNK 0.0327
27 C24 3.3871 0.6546 1.2289 C.ar 1 UNK 0.0327
28 C25 4.2503 -0.0167 0.2444 C.2 1 UNK 0.1900
29 C26 4.5985 -1.2263 -1.9374 C.3 1 UNK -0.0357
30 C27 1.2182 1.4618 1.9254 C.ar 1 UNK -0.0502
31 C28 3.9403 1.1276 2.4262 C.ar 1 UNK -0.0502
32 C29 1.7714 1.9318 3.1167 C.ar 1 UNK -0.0610
33 C30 3.1310 1.7651 3.3668 C.ar 1 UNK -0.0610
34 H -2.5423 1.1659 2.1421 H 1 UNK 0.0298
35 H1 -4.5287 -0.6781 0.9093 H 1 UNK 0.0268
36 H2 -4.1990 -0.6457 2.6531 H 1 UNK 0.0268
37 H3 -1.1423 -3.5588 2.2847 H 1 UNK 0.0298
38 H4 -1.8715 -1.1620 2.2325 H 1 UNK 0.0265
39 H5 -2.1962 -1.2125 0.5046 H 1 UNK 0.0265
40 H6 -3.4927 -3.0022 2.5334 H 1 UNK 0.0268
41 H7 -3.6502 -3.0666 0.7637 H 1 UNK 0.0268
42 H8 -4.0997 1.3564 -0.4123 H 1 UNK 0.0268
43 H9 -2.3842 0.8849 -0.2147 H 1 UNK 0.0268
44 H10 -0.1528 -4.3805 0.2848 H 1 UNK 0.0268
45 H11 -0.6905 -2.6790 0.1414 H 1 UNK 0.0268
46 H12 -1.8136 3.0706 0.4916 H 1 UNK 0.0265
47 H13 -3.5171 3.5607 0.3878 H 1 UNK 0.0265
48 H14 -3.5018 3.2698 -1.9765 H 1 UNK 0.0268
49 H15 -1.7967 2.7143 -1.8743 H 1 UNK 0.0268
50 H16 -5.4394 1.8198 1.7636 H 1 UNK 0.0232
51 H17 -4.1886 2.9387 2.2501 H 1 UNK 0.0232
52 H18 -4.6254 1.6084 3.2953 H 1 UNK 0.0232
53 H19 -2.5807 -3.3755 -1.1688 H 1 UNK 0.0268
54 H20 -2.0438 -5.0463 -1.0624 H 1 UNK 0.0268
55 H21 -2.9839 -5.5299 0.9175 H 1 UNK 0.0232
56 H22 -2.8175 -5.3384 2.6463 H 1 UNK 0.0232
57 H23 -1.4755 -5.9361 1.7003 H 1 UNK 0.0232
58 H24 -2.7326 5.4618 -1.2503 H 1 UNK 0.0295
59 H25 -1.3764 -4.0803 -3.1912 H 1 UNK 0.0310
60 H26 0.0340 -4.4393 -2.1852 H 1 UNK 0.0310
61 H27 -1.2669 4.4024 -3.6753 H 1 UNK 0.0232
62 H28 -1.6373 6.0838 -3.3779 H 1 UNK 0.0232
63 H29 -2.9290 4.9412 -3.6594 H 1 UNK 0.0232
64 H30 0.0495 4.3818 -1.5194 H 1 UNK 0.0232
65 H31 -0.7326 4.8398 -0.0255 H 1 UNK 0.0232
66 H32 -0.3791 6.0515 -1.2338 H 1 UNK 0.0232
67 H33 1.5942 -2.9037 -2.2009 H 1 UNK 0.0575
68 H34 -2.3816 -1.8477 -2.6957 H 1 UNK 0.0274
69 H35 -1.2601 -0.8894 -3.6321 H 1 UNK 0.0274
70 H36 -1.4054 -0.6298 -1.9103 H 1 UNK 0.0274
71 H37 0.8807 -0.0355 -2.7625 H 1 UNK 0.0357
72 H38 2.3592 -0.8398 -3.2974 H 1 UNK 0.0357
73 H39 4.0822 -1.5528 -2.8159 H 1 UNK 0.0279
74 H40 5.0136 -2.0732 -1.4322 H 1 UNK 0.0279
75 H41 5.3848 -0.5555 -2.2144 H 1 UNK 0.0279
76 H42 0.2104 1.5858 1.7410 H 1 UNK 0.0625
77 H43 4.9478 1.0042 2.6125 H 1 UNK 0.0625
78 H44 1.1728 2.4032 3.8128 H 1 UNK 0.0618
79 H45 3.5400 2.1132 4.2480 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 25 2
2 2 28 2
3 3 4 1
4 3 8 1
5 3 12 1
6 4 6 1
7 5 7 1
8 5 9 1
9 5 14 1
10 6 7 1
11 8 10 1
12 9 13 1
13 10 11 1
14 11 15 1
15 13 16 1
16 15 17 1
17 15 18 1
18 16 19 1
19 19 20 2
20 19 21 1
21 20 22 1
22 22 23 1
23 23 24 2
24 23 25 1
25 24 28 1
26 24 29 1
27 25 26 1
28 26 27 ar
29 26 30 ar
30 27 28 1
31 27 31 ar
32 30 32 ar
33 31 33 ar
34 32 33 ar
35 3 34 1
36 4 35 1
37 4 36 1
38 5 37 1
39 6 38 1
40 6 39 1
41 7 40 1
42 7 41 1
43 8 42 1
44 8 43 1
45 9 44 1
46 9 45 1
47 10 46 1
48 10 47 1
49 11 48 1
50 11 49 1
51 12 50 1
52 12 51 1
53 12 52 1
54 13 53 1
55 13 54 1
56 14 55 1
57 14 56 1
58 14 57 1
59 15 58 1
60 16 59 1
61 16 60 1
62 17 61 1
63 17 62 1
64 17 63 1
65 18 64 1
66 18 65 1
67 18 66 1
68 20 67 1
69 21 68 1
70 21 69 1
71 21 70 1
72 22 71 1
73 22 72 1
74 29 73 1
75 29 74 1
76 29 75 1
77 30 76 1
78 31 77 1
79 32 78 1
80 33 79 1
@<TRIPOS>MOLECULE
FDBD00877
44 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 0.4997 -2.0723 2.1072 Cl 1 UNK -0.0817
2 Cl1 2.1090 -4.3137 0.4607 Cl 1 UNK -0.0820
3 O 2.5465 1.3336 0.1888 O.3 1 UNK -0.4616
4 O1 -3.4023 -0.5967 1.3492 O.3 1 UNK -0.4646
5 O2 1.6582 2.0032 2.2190 O.2 1 UNK -0.2452
6 O3 -2.9150 -1.7309 -0.6092 O.2 1 UNK -0.2452
7 N -1.5056 2.5531 -0.8986 N.pl3 1 UNK -0.3207
8 C -0.4877 0.2730 0.4401 C.3 1 UNK 0.0520
9 C1 0.2730 1.6000 0.3385 C.2 1 UNK 0.0652
10 C2 -1.9143 0.3593 -0.1115 C.2 1 UNK 0.0652
11 C3 0.2724 -0.8085 -0.2728 C.ar 1 UNK -0.0154
12 C4 -0.2487 2.6577 -0.3238 C.2 1 UNK 0.0157
13 C5 -2.3462 1.4596 -0.7680 C.2 1 UNK 0.0157
14 C6 1.5591 1.6780 1.0503 C.2 1 UNK 0.3375
15 C7 0.4283 3.9880 -0.5147 C.3 1 UNK -0.0260
16 C8 -3.7057 1.6260 -1.3914 C.3 1 UNK -0.0260
17 C9 -2.7942 -0.7906 0.1541 C.2 1 UNK 0.3373
18 C10 0.7658 -1.9224 0.3995 C.ar 1 UNK 0.0633
19 C11 0.4724 -0.6648 -1.6426 C.ar 1 UNK -0.0562
20 C12 1.4662 -2.9020 -0.3046 C.ar 1 UNK 0.0595
21 C13 1.1728 -1.6443 -2.3465 C.ar 1 UNK -0.0600
22 C14 1.6696 -2.7629 -1.6776 C.ar 1 UNK -0.0420
23 C15 3.8679 1.3608 0.7379 C.3 1 UNK 0.0900
24 C16 -4.2973 -1.6391 1.7508 C.3 1 UNK 0.0820
25 C17 4.8561 0.9557 -0.3349 C.3 1 UNK -0.0306
26 H -1.8244 3.3115 -1.4394 H 1 UNK 0.1516
27 H1 -0.5699 0.0397 1.4811 H 1 UNK 0.0452
28 H2 -0.2119 4.6368 -1.0752 H 1 UNK 0.0290
29 H3 1.3469 3.8479 -1.0452 H 1 UNK 0.0290
30 H4 0.6313 4.4252 0.4406 H 1 UNK 0.0290
31 H5 -3.7750 2.5936 -1.8430 H 1 UNK 0.0290
32 H6 -4.4583 1.5298 -0.6369 H 1 UNK 0.0290
33 H7 -3.8505 0.8729 -2.1376 H 1 UNK 0.0290
34 H8 0.1038 0.1635 -2.1357 H 1 UNK 0.0621
35 H9 1.3235 -1.5414 -3.3622 H 1 UNK 0.0618
36 H10 2.1877 -3.4877 -2.1985 H 1 UNK 0.0633
37 H11 3.9294 0.6772 1.5588 H 1 UNK 0.0695
38 H12 4.0950 2.3473 1.0845 H 1 UNK 0.0695
39 H13 -4.7250 -1.3956 2.7009 H 1 UNK 0.0661
40 H14 -3.7596 -2.5610 1.8275 H 1 UNK 0.0661
41 H15 -5.0763 -1.7399 1.0243 H 1 UNK 0.0661
42 H16 4.6251 -0.0310 -0.6783 H 1 UNK 0.0262
43 H17 5.8468 0.9700 0.0690 H 1 UNK 0.0262
44 H18 4.7948 1.6418 -1.1537 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 18 1
2 2 20 1
3 3 14 1
4 3 23 1
5 4 17 1
6 4 24 1
7 5 14 2
8 6 17 2
9 7 12 1
10 7 13 1
11 8 9 1
12 8 10 1
13 8 11 1
14 9 12 2
15 9 14 1
16 10 13 2
17 10 17 1
18 11 18 ar
19 11 19 ar
20 12 15 1
21 13 16 1
22 18 20 ar
23 19 21 ar
24 20 22 ar
25 21 22 ar
26 23 25 1
27 7 26 1
28 8 27 1
29 15 28 1
30 15 29 1
31 15 30 1
32 16 31 1
33 16 32 1
34 16 33 1
35 19 34 1
36 21 35 1
37 22 36 1
38 23 37 1
39 23 38 1
40 24 39 1
41 24 40 1
42 24 41 1
43 25 42 1
44 25 43 1
45 25 44 1
@<TRIPOS>MOLECULE
FDBD00878
42 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.4717 -2.4998 -0.1791 O.3 1 UNK -0.4563
2 O1 1.1942 2.9361 -0.5120 O.3 1 UNK -0.4944
3 O2 -0.1139 -1.0962 1.7281 O.3 1 UNK -0.5055
4 O3 1.7867 -3.2666 1.2037 O.2 1 UNK -0.2448
5 O4 -3.6212 -2.6460 -0.9037 O.co2 1 UNK -0.5498
6 O5 -2.6038 -0.8967 -1.9344 O.co2 1 UNK -0.5498
7 C 2.7502 -0.3500 -0.4308 C.ar 1 UNK 0.0136
8 C1 0.5367 0.9221 0.6083 C.ar 1 UNK 0.0404
9 C2 1.8624 -1.0188 0.3870 C.ar 1 UNK 0.1074
10 C3 2.5461 0.9803 -0.7475 C.ar 1 UNK -0.0011
11 C4 1.4220 1.6219 -0.2182 C.ar 1 UNK 0.1303
12 C5 0.7421 -0.4139 0.9260 C.ar 1 UNK 0.1381
13 C6 -0.6696 1.6365 1.1691 C.3 1 UNK -0.0023
14 C7 3.8333 -1.2614 -0.8412 C.3 1 UNK 0.1191
15 C8 2.3174 -2.3902 0.5510 C.2 1 UNK 0.3435
16 C9 -1.8679 1.5274 0.2668 C.2 1 UNK -0.0805
17 C10 3.5040 1.7069 -1.6288 C.3 1 UNK -0.0358
18 C11 -3.0853 1.0319 0.5646 C.2 1 UNK -0.0759
19 C12 -4.2363 0.9298 -0.4099 C.3 1 UNK -0.0269
20 C13 -4.6493 -0.5201 -0.6676 C.3 1 UNK -0.0095
21 C14 -3.3680 0.5011 1.9465 C.3 1 UNK -0.0438
22 C15 1.7631 3.9012 0.3680 C.3 1 UNK 0.0788
23 C16 -3.5148 -1.3353 -1.2459 C.2 1 UNK 0.0420
24 H -0.8672 -0.6662 2.0826 H 1 UNK 0.2922
25 H1 -0.4282 2.6710 1.2970 H 1 UNK 0.0358
26 H2 -0.9190 1.1753 2.1018 H 1 UNK 0.0358
27 H3 3.8538 -1.3832 -1.9040 H 1 UNK 0.0749
28 H4 4.8090 -0.9081 -0.5801 H 1 UNK 0.0749
29 H5 -1.7428 1.8740 -0.6972 H 1 UNK 0.0575
30 H6 4.2892 1.0434 -1.9257 H 1 UNK 0.0279
31 H7 3.9203 2.5362 -1.0960 H 1 UNK 0.0279
32 H8 2.9901 2.0627 -2.4973 H 1 UNK 0.0279
33 H9 -3.9425 1.3744 -1.3378 H 1 UNK 0.0313
34 H10 -5.0747 1.4387 0.0180 H 1 UNK 0.0313
35 H11 -5.4681 -0.5293 -1.3564 H 1 UNK 0.0328
36 H12 -4.9278 -0.9569 0.2686 H 1 UNK 0.0328
37 H13 -2.4978 0.6173 2.5581 H 1 UNK 0.0274
38 H14 -3.6246 -0.5358 1.8847 H 1 UNK 0.0274
39 H15 -4.1823 1.0449 2.3778 H 1 UNK 0.0274
40 H16 1.5125 4.8846 0.0289 H 1 UNK 0.0660
41 H17 2.8271 3.7887 0.3809 H 1 UNK 0.0660
42 H18 1.3770 3.7552 1.3552 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 14 1
2 1 15 1
3 2 11 1
4 2 22 1
5 3 12 1
6 4 15 2
7 5 23 ar
8 6 23 ar
9 7 9 ar
10 7 10 ar
11 7 14 1
12 8 11 ar
13 8 12 ar
14 8 13 1
15 9 12 ar
16 9 15 1
17 10 11 ar
18 10 17 1
19 13 16 1
20 16 18 2
21 18 19 1
22 18 21 1
23 19 20 1
24 20 23 1
25 3 24 1
26 13 25 1
27 13 26 1
28 14 27 1
29 14 28 1
30 16 29 1
31 17 30 1
32 17 31 1
33 17 32 1
34 19 33 1
35 19 34 1
36 20 35 1
37 20 36 1
38 21 37 1
39 21 38 1
40 21 39 1
41 22 40 1
42 22 41 1
43 22 42 1
@<TRIPOS>MOLECULE
FDBD00879
36 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.0840 1.8679 -0.0533 O.3 1 UNK -0.5329
2 O1 0.3811 -2.2068 0.0750 O.2 1 UNK -0.2859
3 O2 -4.5450 -2.2877 -0.5526 O.co2 1 UNK -0.5445
4 O3 -5.7137 -0.6665 0.5303 O.co2 1 UNK -0.5445
5 N -2.2067 1.7767 -0.0503 N.ar 1 UNK -0.1487
6 N1 -4.5771 1.7725 -0.0502 N.pl3 1 UNK -0.3424
7 C 5.2573 -0.4190 0.0196 C.3 1 UNK -0.0215
8 C1 3.8830 0.1605 0.0006 C.ar 1 UNK -0.0435
9 C2 1.4885 -0.1287 0.0098 C.ar 1 UNK 0.1181
10 C3 2.7714 -0.6817 0.0273 C.ar 1 UNK -0.0387
11 C4 1.3119 1.2536 -0.0341 C.ar 1 UNK 0.2765
12 C5 3.7124 1.5445 -0.0434 C.ar 1 UNK -0.0497
13 C6 -1.0028 -0.3046 0.0152 C.ar 1 UNK 0.1407
14 C7 0.2967 -0.9884 0.0370 C.2 1 UNK 0.2124
15 C8 5.5430 -1.2969 -1.2134 C.3 1 UNK -0.0586
16 C9 5.5421 -1.2166 1.3062 C.3 1 UNK -0.0586
17 C10 2.4287 2.0914 -0.0608 C.ar 1 UNK 0.0351
18 C11 -1.0457 1.0821 -0.0285 C.ar 1 UNK 0.3807
19 C12 -2.1991 -1.0186 0.0378 C.ar 1 UNK -0.0282
20 C13 -3.4023 -0.3247 0.0159 C.ar 1 UNK 0.0381
21 C14 -3.3528 1.0585 -0.0276 C.ar 1 UNK 0.1340
22 C15 -4.6550 -1.0677 0.0393 C.2 1 UNK 0.0750
23 H 0.0166 2.8020 -0.0827 H 1 UNK 0.5644
24 H1 -4.5726 2.7565 -0.0811 H 1 UNK 0.1437
25 H2 -5.4320 1.2844 -0.0349 H 1 UNK 0.1437
26 H3 5.9193 0.4212 -0.0069 H 1 UNK 0.0343
27 H4 2.8957 -1.7057 0.0597 H 1 UNK 0.0630
28 H5 4.5369 2.1648 -0.0631 H 1 UNK 0.0623
29 H6 4.8903 -2.1448 -1.2065 H 1 UNK 0.0235
30 H7 6.5597 -1.6292 -1.1868 H 1 UNK 0.0235
31 H8 5.3774 -0.7265 -2.1034 H 1 UNK 0.0235
32 H9 4.8894 -2.0632 1.3528 H 1 UNK 0.0235
33 H10 5.3759 -0.5907 2.1580 H 1 UNK 0.0235
34 H11 6.5588 -1.5499 1.3015 H 1 UNK 0.0235
35 H12 2.3047 3.1154 -0.0934 H 1 UNK 0.0709
36 H13 -2.1914 -2.0501 0.0704 H 1 UNK 0.0636
@<TRIPOS>BOND
1 1 11 1
2 1 18 1
3 2 14 2
4 3 22 ar
5 4 22 ar
6 5 18 ar
7 5 21 ar
8 6 21 1
9 7 8 1
10 7 15 1
11 7 16 1
12 8 10 ar
13 8 12 ar
14 9 10 ar
15 9 11 ar
16 9 14 1
17 11 17 ar
18 12 17 ar
19 13 14 1
20 13 18 ar
21 13 19 ar
22 19 20 ar
23 20 21 ar
24 20 22 1
25 1 23 1
26 6 24 1
27 6 25 1
28 7 26 1
29 10 27 1
30 12 28 1
31 15 29 1
32 15 30 1
33 15 31 1
34 16 32 1
35 16 33 1
36 16 34 1
37 17 35 1
38 19 36 1
@<TRIPOS>MOLECULE
FDBD00880
65 69 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -2.8686 -1.9996 -1.2348 Cl 1 UNK -0.0830
2 Cl1 -7.8917 -3.9187 -1.0106 Cl 1 UNK -0.0835
3 O -2.6900 0.1125 0.2761 O.3 1 UNK -0.3310
4 O1 -4.4737 1.3697 1.1274 O.3 1 UNK -0.3373
5 O2 -0.3858 -0.7938 1.7338 O.3 1 UNK -0.4893
6 O3 9.5350 0.8158 -1.4263 O.2 1 UNK -0.2759
7 N 4.9292 -0.5179 0.1830 N.3 1 UNK -0.3269
8 N1 7.7230 -0.3496 -0.5556 N.am 1 UNK -0.2987
9 N2 -3.0274 2.6276 -1.0127 N.4 1 UNK -0.1820
10 N3 -2.3046 4.6461 -0.4336 N.4 1 UNK -0.3096
11 C -4.0207 0.5950 -0.0010 C.3 1 UNK 0.2601
12 C1 -2.5130 0.3041 1.6812 C.3 1 UNK 0.1196
13 C2 -3.3213 1.5464 1.9516 C.3 1 UNK 0.0810
14 C3 -3.9417 1.5121 -1.2210 C.3 1 UNK 0.2099
15 C4 -4.9722 -0.5619 -0.2680 C.3 1 UNK 0.0359
16 C5 -1.0439 0.4396 2.0189 C.3 1 UNK 0.1179
17 C6 5.6899 -1.7295 -0.1324 C.3 1 UNK 0.0280
18 C7 5.5995 0.7774 0.0390 C.3 1 UNK 0.0280
19 C8 7.1801 -1.5201 0.1374 C.3 1 UNK 0.0304
20 C9 6.7608 0.6772 -0.9476 C.3 1 UNK 0.0304
21 C10 3.5941 -0.5879 0.5735 C.3 1 UNK 0.0300
22 C11 -4.5278 -1.7627 -0.8211 C.3 1 UNK 0.0508
23 C12 -6.3192 -0.3994 0.0559 C.3 1 UNK -0.0505
24 C13 0.9193 -0.7263 1.3533 C.3 1 UNK 0.1207
25 C14 9.0766 -0.1692 -0.8428 C.2 1 UNK 0.2126
26 C15 2.7838 -1.6223 0.1054 C.3 1 UNK -0.0372
27 C16 3.0670 0.3772 1.4315 C.3 1 UNK -0.0372
28 C17 -1.6911 2.6426 -1.2979 C.3 1 UNK 0.1888
29 C18 -3.3501 3.8517 -0.4963 C.3 1 UNK 0.2455
30 C19 1.4464 -1.6914 0.4953 C.3 1 UNK -0.0182
31 C20 1.7295 0.3082 1.8214 C.3 1 UNK -0.0182
32 C21 -5.4302 -2.8012 -1.0503 C.3 1 UNK -0.0246
33 C22 -7.2216 -1.4380 -0.1733 C.3 1 UNK -0.0429
34 C23 -6.7772 -2.6388 -0.7265 C.3 1 UNK 0.0424
35 C24 -1.2673 3.8986 -0.9323 C.3 1 UNK 0.0703
36 C25 10.0049 -1.2735 -0.4005 C.3 1 UNK 0.0124
37 H -2.2728 5.5726 -0.1021 H 1 UNK 0.1705
38 H1 -2.8383 -0.5136 2.2898 H 1 UNK 0.0654
39 H2 -3.5939 1.6099 2.9843 H 1 UNK 0.0588
40 H3 -2.7877 2.4493 1.7399 H 1 UNK 0.0588
41 H4 -3.6030 0.9410 -2.0601 H 1 UNK 0.1091
42 H5 -4.9179 1.9151 -1.3928 H 1 UNK 0.1091
43 H6 -0.6112 1.2214 1.4304 H 1 UNK 0.0723
44 H7 -0.9320 0.6776 3.0561 H 1 UNK 0.0723
45 H8 5.5510 -1.9721 -1.1653 H 1 UNK 0.0479
46 H9 5.3376 -2.5270 0.4879 H 1 UNK 0.0479
47 H10 5.9741 1.0870 0.9923 H 1 UNK 0.0479
48 H11 4.8935 1.4908 -0.3318 H 1 UNK 0.0479
49 H12 7.3221 -1.3906 1.1900 H 1 UNK 0.0480
50 H13 7.6983 -2.3812 -0.2299 H 1 UNK 0.0480
51 H14 6.3726 0.4359 -1.9151 H 1 UNK 0.0480
52 H15 7.2680 1.6193 -0.9588 H 1 UNK 0.0480
53 H16 -6.6481 0.4891 0.4651 H 1 UNK 0.0623
54 H17 3.1738 -2.3364 -0.5294 H 1 UNK 0.0637
55 H18 3.6666 1.1424 1.7779 H 1 UNK 0.0637
56 H19 -1.1245 1.8792 -1.6994 H 1 UNK 0.1392
57 H20 -4.2993 4.1196 -0.1926 H 1 UNK 0.1598
58 H21 0.8468 -2.4566 0.1489 H 1 UNK 0.0655
59 H22 1.3394 1.0224 2.4561 H 1 UNK 0.0655
60 H23 -5.1013 -3.6897 -1.4594 H 1 UNK 0.0647
61 H24 -8.2182 -1.3180 0.0665 H 1 UNK 0.0632
62 H25 -0.2958 4.2353 -1.0213 H 1 UNK 0.0869
63 H26 11.0095 -1.0255 -0.6730 H 1 UNK 0.0323
64 H27 9.7220 -2.1892 -0.8762 H 1 UNK 0.0323
65 H28 9.9415 -1.3888 0.6614 H 1 UNK 0.0323
@<TRIPOS>BOND
1 1 22 1
2 2 34 1
3 3 11 1
4 3 12 1
5 4 11 1
6 4 13 1
7 5 16 1
8 5 24 1
9 6 25 2
10 7 17 1
11 7 18 1
12 7 21 1
13 8 19 1
14 8 20 1
15 8 25 am
16 9 14 1
17 9 28 1
18 9 29 1
19 10 29 1
20 10 35 1
21 11 14 1
22 11 15 1
23 12 13 1
24 12 16 1
25 15 22 1
26 15 23 1
27 17 19 1
28 18 20 1
29 21 26 1
30 21 27 1
31 22 32 1
32 23 33 1
33 24 30 1
34 24 31 1
35 25 36 1
36 26 30 1
37 27 31 1
38 28 35 1
39 32 34 1
40 33 34 1
41 10 37 1
42 12 38 1
43 13 39 1
44 13 40 1
45 14 41 1
46 14 42 1
47 16 43 1
48 16 44 1
49 17 45 1
50 17 46 1
51 18 47 1
52 18 48 1
53 19 49 1
54 19 50 1
55 20 51 1
56 20 52 1
57 23 53 1
58 26 54 1
59 27 55 1
60 28 56 1
61 29 57 1
62 30 58 1
63 31 59 1
64 32 60 1
65 33 61 1
66 35 62 1
67 36 63 1
68 36 64 1
69 36 65 1
@<TRIPOS>MOLECULE
FDBD00881
12 11 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 1.5212 -1.8146 -0.0615 Cl 1 UNK -0.0954
2 Cl1 2.3480 0.9725 -0.0168 Cl 1 UNK -0.0954
3 F -0.2812 0.3042 -1.3497 F 1 UNK -0.1723
4 F1 -0.5778 1.4731 0.4770 F 1 UNK -0.1723
5 O -1.2707 -0.6731 0.4434 O.3 1 UNK -0.3211
6 C -0.2689 0.2391 0.0038 C.3 1 UNK 0.3867
7 C1 1.0991 -0.1813 0.5146 C.3 1 UNK 0.1974
8 C2 -2.5696 -0.3199 -0.0109 C.3 1 UNK 0.0426
9 H 1.0571 -0.1904 1.5837 H 1 UNK 0.0722
10 H1 -3.2796 -1.0359 0.3470 H 1 UNK 0.0526
11 H2 -2.5825 -0.3089 -1.0808 H 1 UNK 0.0526
12 H3 -2.8250 0.6512 0.3589 H 1 UNK 0.0526
@<TRIPOS>BOND
1 1 7 1
2 2 7 1
3 3 6 1
4 4 6 1
5 5 6 1
6 5 8 1
7 6 7 1
8 7 9 1
9 8 10 1
10 8 11 1
11 8 12 1
@<TRIPOS>MOLECULE
FDBD00882
60 64 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.8657 -2.3022 -1.6205 O.2 1 UNK -0.2422
2 N -3.7323 -0.0407 0.9757 N.2 1 UNK -0.0687
3 N1 -2.5174 -0.1004 -0.9194 N.am 1 UNK -0.1529
4 N2 2.9573 -0.3878 2.4133 N.ar 1 UNK -0.5633
5 N3 3.4280 1.7149 1.7173 N.ar 1 UNK -0.1550
6 N4 2.3752 0.5728 3.1448 N.ar 1 UNK -0.3597
7 N5 2.6266 1.8344 2.7687 N.ar 1 UNK -0.0878
8 C -3.8562 -1.4076 0.4183 C.3 1 UNK 0.2491
9 C1 -3.3502 -2.4446 1.4262 C.3 1 UNK 0.0059
10 C2 -5.3276 -1.7338 0.1427 C.3 1 UNK 0.0059
11 C3 -4.6049 -3.1571 1.9181 C.3 1 UNK -0.0481
12 C4 -5.5249 -3.1341 0.7100 C.3 1 UNK -0.0481
13 C5 -3.0232 -1.3695 -0.8479 C.2 1 UNK 0.3556
14 C6 -2.9638 0.5930 0.1453 C.2 1 UNK 0.2916
15 C7 -2.5801 2.0239 0.3462 C.3 1 UNK 0.0509
16 C8 -1.6531 0.3847 -1.9809 C.3 1 UNK 0.1137
17 C9 -3.6198 2.9575 -0.2635 C.3 1 UNK -0.0424
18 C10 -0.2011 0.1677 -1.6665 C.ar 1 UNK -0.0077
19 C11 -3.2945 4.4341 -0.0257 C.3 1 UNK -0.0554
20 C12 0.2160 -1.0551 -1.1540 C.ar 1 UNK -0.0544
21 C13 0.7113 1.1916 -1.8910 C.ar 1 UNK -0.0544
22 C14 -4.3813 5.3393 -0.5850 C.3 1 UNK -0.0653
23 C15 1.5650 -1.2567 -0.8617 C.ar 1 UNK -0.0536
24 C16 2.0604 0.9901 -1.5989 C.ar 1 UNK -0.0536
25 C17 2.4871 -0.2342 -1.0842 C.ar 1 UNK -0.0173
26 C18 3.8865 -0.4436 -0.7819 C.ar 1 UNK -0.0104
27 C19 4.4203 -0.1497 0.4754 C.ar 1 UNK -0.0111
28 C20 4.7155 -0.9546 -1.7834 C.ar 1 UNK -0.0535
29 C21 5.7748 -0.3654 0.7291 C.ar 1 UNK -0.0537
30 C22 6.0700 -1.1702 -1.5296 C.ar 1 UNK -0.0611
31 C23 3.6022 0.3788 1.5361 C.ar 1 UNK 0.0027
32 C24 6.5997 -0.8757 -0.2734 C.ar 1 UNK -0.0612
33 H 1.7967 0.3638 3.9135 H 1 UNK 0.1651
34 H1 -2.8463 -1.9649 2.2392 H 1 UNK 0.0316
35 H2 -2.6471 -3.1223 0.9887 H 1 UNK 0.0316
36 H3 -5.5267 -1.7208 -0.9085 H 1 UNK 0.0316
37 H4 -5.9907 -1.0201 0.5852 H 1 UNK 0.0316
38 H5 -5.0432 -2.6339 2.7422 H 1 UNK 0.0267
39 H6 -4.4089 -4.1474 2.2728 H 1 UNK 0.0267
40 H7 -5.2398 -3.8796 -0.0026 H 1 UNK 0.0267
41 H8 -6.5444 -3.3449 0.9572 H 1 UNK 0.0267
42 H9 -1.6336 2.2015 -0.1202 H 1 UNK 0.0387
43 H10 -2.5216 2.2175 1.3969 H 1 UNK 0.0387
44 H11 -1.8249 1.4323 -2.1148 H 1 UNK 0.0783
45 H12 -1.8840 -0.1620 -2.8713 H 1 UNK 0.0783
46 H13 -4.5725 2.7416 0.1731 H 1 UNK 0.0271
47 H14 -3.6243 2.7922 -1.3207 H 1 UNK 0.0271
48 H15 -2.3665 4.6676 -0.5045 H 1 UNK 0.0263
49 H16 -3.2295 4.5987 1.0296 H 1 UNK 0.0263
50 H17 -0.4686 -1.8098 -0.9906 H 1 UNK 0.0622
51 H18 0.3925 2.0962 -2.2718 H 1 UNK 0.0622
52 H19 -4.4619 5.1891 -1.6413 H 1 UNK 0.0230
53 H20 -4.1310 6.3608 -0.3880 H 1 UNK 0.0230
54 H21 -5.3156 5.1048 -0.1191 H 1 UNK 0.0230
55 H22 1.8807 -2.1624 -0.4808 H 1 UNK 0.0624
56 H23 2.7427 1.7467 -1.7636 H 1 UNK 0.0624
57 H24 4.3249 -1.1731 -2.7133 H 1 UNK 0.0624
58 H25 6.1667 -0.1474 1.6586 H 1 UNK 0.0624
59 H26 6.6802 -1.5476 -2.2713 H 1 UNK 0.0618
60 H27 7.6018 -1.0353 -0.0856 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 13 2
2 2 8 1
3 2 14 2
4 3 13 am
5 3 14 1
6 3 16 1
7 4 6 ar
8 4 31 ar
9 5 7 ar
10 5 31 ar
11 6 7 ar
12 8 9 1
13 8 10 1
14 8 13 1
15 9 11 1
16 10 12 1
17 11 12 1
18 14 15 1
19 15 17 1
20 16 18 1
21 17 19 1
22 18 20 ar
23 18 21 ar
24 19 22 1
25 20 23 ar
26 21 24 ar
27 23 25 ar
28 24 25 ar
29 25 26 1
30 26 27 ar
31 26 28 ar
32 27 29 ar
33 27 31 1
34 28 30 ar
35 29 32 ar
36 30 32 ar
37 6 33 1
38 9 34 1
39 9 35 1
40 10 36 1
41 10 37 1
42 11 38 1
43 11 39 1
44 12 40 1
45 12 41 1
46 15 42 1
47 15 43 1
48 16 44 1
49 16 45 1
50 17 46 1
51 17 47 1
52 19 48 1
53 19 49 1
54 20 50 1
55 21 51 1
56 22 52 1
57 22 53 1
58 22 54 1
59 23 55 1
60 24 56 1
61 28 57 1
62 29 58 1
63 30 59 1
64 32 60 1
@<TRIPOS>MOLECULE
FDBD00883
55 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.8987 -1.0731 0.4811 O.3 1 UNK -0.4573
2 O1 -4.2587 2.0041 1.1138 O.3 1 UNK -0.3732
3 O2 -2.4846 -3.3814 -0.4822 O.2 1 UNK -0.2143
4 O3 -6.5902 0.8228 1.4641 O.2 1 UNK -0.2472
5 O4 6.5238 1.7213 -0.2863 O.3 1 UNK -0.5063
6 N -1.1115 -1.5313 -0.2871 N.am 1 UNK -0.1253
7 N1 1.0072 1.3653 -0.0309 N.ar 1 UNK -0.2402
8 N2 5.7879 -1.4264 0.7170 N.4 1 UNK 0.2343
9 C -4.5486 0.9591 0.1823 C.3 1 UNK 0.1880
10 C1 -3.3520 0.0593 0.0396 C.2 1 UNK 0.0171
11 C2 -0.9637 -0.1644 -0.1178 C.2 1 UNK 0.2307
12 C3 0.2013 -2.1915 -0.4415 C.3 1 UNK 0.1756
13 C4 -3.5236 -1.2631 -0.1376 C.2 1 UNK 0.1103
14 C5 1.1470 -1.0399 -0.3452 C.ar 1 UNK 0.0490
15 C6 0.4575 0.1494 -0.1558 C.ar 1 UNK 0.1440
16 C7 -2.0180 0.6400 0.0387 C.2 1 UNK 0.0185
17 C8 -2.3363 -2.1727 -0.3181 C.2 1 UNK 0.4157
18 C9 -4.9470 1.5847 -1.1564 C.3 1 UNK -0.0120
19 C10 -4.8863 -1.8657 -0.1772 C.3 1 UNK 0.1275
20 C11 -5.7527 0.2392 0.7784 C.2 1 UNK 0.3441
21 C12 2.5193 -0.9975 -0.4147 C.ar 1 UNK -0.0406
22 C13 3.1522 0.2504 -0.2901 C.ar 1 UNK 0.0126
23 C14 2.3533 1.4134 -0.0986 C.ar 1 UNK 0.0726
24 C15 4.5504 0.3591 -0.3522 C.ar 1 UNK 0.0475
25 C16 -6.1327 2.5146 -0.9974 C.3 1 UNK -0.0618
26 C17 5.4196 -0.8462 -0.5529 C.3 1 UNK -0.0023
27 C18 3.0023 2.6377 0.0217 C.ar 1 UNK -0.0322
28 C19 5.1684 1.6004 -0.2281 C.ar 1 UNK 0.1258
29 C20 4.3943 2.7390 -0.0414 C.ar 1 UNK -0.0177
30 C21 6.5292 -0.4645 1.5436 C.3 1 UNK -0.0430
31 C22 6.5907 -2.6424 0.5309 C.3 1 UNK -0.0430
32 H -3.4949 2.5136 0.8008 H 1 UNK 0.2113
33 H1 7.0570 0.9611 -0.4118 H 1 UNK 0.2921
34 H2 4.9237 -1.6748 1.1985 H 1 UNK 0.2031
35 H3 0.2805 -2.6803 -1.3900 H 1 UNK 0.1080
36 H4 0.3838 -2.9587 0.2816 H 1 UNK 0.1080
37 H5 -1.8887 1.6570 0.1571 H 1 UNK 0.0688
38 H6 -5.2047 0.8052 -1.8426 H 1 UNK 0.0299
39 H7 -4.1183 2.1532 -1.5238 H 1 UNK 0.0299
40 H8 -5.1696 -1.9899 -1.2015 H 1 UNK 0.0752
41 H9 -4.8292 -2.7949 0.3502 H 1 UNK 0.0752
42 H10 3.0697 -1.8592 -0.5546 H 1 UNK 0.0630
43 H11 -6.9723 1.9623 -0.6301 H 1 UNK 0.0231
44 H12 -6.3769 2.9465 -1.9454 H 1 UNK 0.0231
45 H13 -5.8861 3.2917 -0.3044 H 1 UNK 0.0231
46 H14 4.8855 -1.5724 -1.1293 H 1 UNK 0.0868
47 H15 6.3098 -0.5471 -1.0658 H 1 UNK 0.0868
48 H16 2.4415 3.4928 0.1611 H 1 UNK 0.0640
49 H17 4.8484 3.6611 0.0508 H 1 UNK 0.0655
50 H18 7.4390 -0.1957 1.0488 H 1 UNK 0.0778
51 H19 6.7558 -0.9082 2.4905 H 1 UNK 0.0778
52 H20 5.9327 0.4110 1.6936 H 1 UNK 0.0778
53 H21 7.5012 -2.3949 0.0262 H 1 UNK 0.0778
54 H22 6.0389 -3.3480 -0.0544 H 1 UNK 0.0778
55 H23 6.8168 -3.0701 1.4853 H 1 UNK 0.0778
@<TRIPOS>BOND
1 1 19 1
2 1 20 1
3 2 9 1
4 3 17 2
5 4 20 2
6 5 28 1
7 6 11 1
8 6 12 1
9 6 17 am
10 7 15 ar
11 7 23 ar
12 8 26 1
13 8 30 1
14 8 31 1
15 9 10 1
16 9 18 1
17 9 20 1
18 10 13 2
19 10 16 1
20 11 15 1
21 11 16 2
22 12 14 1
23 13 17 1
24 13 19 1
25 14 15 ar
26 14 21 ar
27 18 25 1
28 21 22 ar
29 22 23 ar
30 22 24 ar
31 23 27 ar
32 24 26 1
33 24 28 ar
34 27 29 ar
35 28 29 ar
36 2 32 1
37 5 33 1
38 8 34 1
39 12 35 1
40 12 36 1
41 16 37 1
42 18 38 1
43 18 39 1
44 19 40 1
45 19 41 1
46 21 42 1
47 25 43 1
48 25 44 1
49 25 45 1
50 26 46 1
51 26 47 1
52 27 48 1
53 29 49 1
54 30 50 1
55 30 51 1
56 30 52 1
57 31 53 1
58 31 54 1
59 31 55 1
@<TRIPOS>MOLECULE
FDBD00884
25 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.5518 0.5222 -0.7627 O.3 1 UNK -0.4310
2 O1 2.0959 0.5976 0.9431 O.2 1 UNK -0.2267
3 N 2.2149 2.0346 -0.8481 N.am 1 UNK -0.2950
4 C -0.1217 -0.5538 -0.1055 C.3 1 UNK 0.1745
5 C1 -1.3134 -0.9700 -0.9816 C.3 1 UNK -0.0013
6 C2 -0.5995 -0.0788 1.2764 C.3 1 UNK -0.0013
7 C3 -2.3782 0.1249 -1.0732 C.3 1 UNK -0.0485
8 C4 -1.6634 1.0156 1.1771 C.3 1 UNK -0.0485
9 C5 -2.8385 0.5788 0.3082 C.3 1 UNK -0.0527
10 C6 0.8158 -1.6812 0.0374 C.1 1 UNK -0.0581
11 C7 1.6562 1.0097 -0.1252 C.2 1 UNK 0.3991
12 C8 1.5800 -2.5997 0.1540 C.1 1 UNK -0.1153
13 H 1.8086 2.3147 -1.7000 H 1 UNK 0.1482
14 H1 3.0218 2.4894 -0.5146 H 1 UNK 0.1482
15 H2 -1.7583 -1.8482 -0.5624 H 1 UNK 0.0314
16 H3 -0.9452 -1.1515 -1.9697 H 1 UNK 0.0314
17 H4 0.2399 0.3051 1.8176 H 1 UNK 0.0314
18 H5 -1.0370 -0.9167 1.7777 H 1 UNK 0.0314
19 H6 -3.2208 -0.2547 -1.6124 H 1 UNK 0.0267
20 H7 -1.9497 0.9666 -1.5760 H 1 UNK 0.0267
21 H8 -1.2219 1.8914 0.7494 H 1 UNK 0.0267
22 H9 -2.0312 1.2153 2.1619 H 1 UNK 0.0267
23 H10 -3.3435 -0.2324 0.7897 H 1 UNK 0.0265
24 H11 -3.4922 1.4168 0.1842 H 1 UNK 0.0265
25 H12 2.2127 -3.3602 0.2505 H 1 UNK 0.1229
@<TRIPOS>BOND
1 1 4 1
2 1 11 1
3 2 11 2
4 3 11 am
5 4 5 1
6 4 6 1
7 4 10 1
8 5 7 1
9 6 8 1
10 7 9 1
11 8 9 1
12 10 12 3
13 3 13 1
14 3 14 1
15 5 15 1
16 5 16 1
17 6 17 1
18 6 18 1
19 7 19 1
20 7 20 1
21 8 21 1
22 8 22 1
23 9 23 1
24 9 24 1
25 12 25 1
@<TRIPOS>MOLECULE
FDBD00885
37 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.1748 0.1348 -1.4334 S.O2 1 UNK 0.0609
2 O 1.4633 -1.1317 -2.0808 O.2 1 UNK -0.1528
3 O1 1.2883 1.3665 -2.1926 O.2 1 UNK -0.1528
4 O2 -5.0133 1.0624 0.7619 O.co2 1 UNK -0.5446
5 O3 -5.0391 -1.2043 0.9289 O.co2 1 UNK -0.5446
6 N 2.1036 0.2643 0.0138 N.3 1 UNK -0.1766
7 C 1.8466 1.4271 0.9010 C.3 1 UNK 0.0203
8 C1 2.3590 -0.9781 0.7864 C.3 1 UNK 0.0203
9 C2 3.1099 1.7908 1.6772 C.3 1 UNK -0.0414
10 C3 3.6310 -1.6597 0.2882 C.3 1 UNK -0.0414
11 C4 -0.4846 0.0462 -0.8211 C.ar 1 UNK 0.1055
12 C5 4.2440 2.1763 0.7399 C.3 1 UNK -0.0641
13 C6 3.9037 -2.9477 1.0498 C.3 1 UNK -0.0641
14 C7 -1.0308 -1.1913 -0.5348 C.ar 1 UNK -0.0347
15 C8 -1.1990 1.2164 -0.6425 C.ar 1 UNK -0.0347
16 C9 -2.3379 -1.2612 -0.0527 C.ar 1 UNK -0.0511
17 C10 -2.5060 1.1466 -0.1604 C.ar 1 UNK -0.0511
18 C11 -3.0755 -0.0922 0.1344 C.ar 1 UNK -0.0026
19 C12 -4.4382 -0.1651 0.6368 C.2 1 UNK 0.0717
20 H 1.0674 1.1791 1.5911 H 1 UNK 0.0444
21 H1 1.5532 2.2638 0.3020 H 1 UNK 0.0444
22 H2 1.5309 -1.6450 0.6663 H 1 UNK 0.0444
23 H3 2.4804 -0.7269 1.8194 H 1 UNK 0.0444
24 H4 3.4133 0.9485 2.2632 H 1 UNK 0.0275
25 H5 2.8907 2.6296 2.3042 H 1 UNK 0.0275
26 H6 4.4581 -0.9942 0.4219 H 1 UNK 0.0275
27 H7 3.5016 -1.9005 -0.7463 H 1 UNK 0.0275
28 H8 4.4779 1.3484 0.1036 H 1 UNK 0.0230
29 H9 5.1075 2.4398 1.3143 H 1 UNK 0.0230
30 H10 3.9445 3.0119 0.1424 H 1 UNK 0.0230
31 H11 4.0361 -2.7267 2.0883 H 1 UNK 0.0230
32 H12 4.7908 -3.4074 0.6670 H 1 UNK 0.0230
33 H13 3.0760 -3.6151 0.9299 H 1 UNK 0.0230
34 H14 -0.4788 -2.0518 -0.6759 H 1 UNK 0.0637
35 H15 -0.7710 2.1292 -0.8629 H 1 UNK 0.0637
36 H16 -2.7591 -2.1777 0.1655 H 1 UNK 0.0625
37 H17 -3.0517 2.0115 -0.0218 H 1 UNK 0.0625
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 6 1
4 1 11 1
5 4 19 ar
6 5 19 ar
7 6 7 1
8 6 8 1
9 7 9 1
10 8 10 1
11 9 12 1
12 10 13 1
13 11 14 ar
14 11 15 ar
15 14 16 ar
16 15 17 ar
17 16 18 ar
18 17 18 ar
19 18 19 1
20 7 20 1
21 7 21 1
22 8 22 1
23 8 23 1
24 9 24 1
25 9 25 1
26 10 26 1
27 10 27 1
28 12 28 1
29 12 29 1
30 12 30 1
31 13 31 1
32 13 32 1
33 13 33 1
34 14 34 1
35 15 35 1
36 16 36 1
37 17 37 1
@<TRIPOS>MOLECULE
FDBD00886
16 17 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.1187 2.0466 0.0009 S.2 1 UNK -0.0279
2 N 1.0761 1.4734 -0.0010 N.ar 1 UNK -0.2360
3 N1 0.1675 -1.8530 0.0008 N.ar 1 UNK -0.1575
4 N2 2.1647 -0.4774 0.0006 N.ar 1 UNK -0.1882
5 N3 -1.9565 -0.6779 -0.0012 N.ar 1 UNK -0.2988
6 C 0.1057 0.5068 0.0004 C.ar 1 UNK 0.2732
7 C1 0.8167 -0.6738 0.0011 C.ar 1 UNK 0.4174
8 C2 -1.3361 0.5674 0.0004 C.ar 1 UNK 0.1464
9 C3 2.2905 0.8340 -0.0010 C.ar 1 UNK 0.2479
10 C4 -1.2100 -1.7461 -0.0010 C.ar 1 UNK 0.2478
11 H 0.9296 2.4469 -0.0018 H 1 UNK 0.3110
12 H1 0.6352 -2.7193 0.0018 H 1 UNK 0.4583
13 H2 2.8777 -1.1563 0.0013 H 1 UNK 0.3167
14 H3 -2.9383 -0.7506 -0.0025 H 1 UNK 0.1715
15 H4 3.1985 1.3245 -0.0021 H 1 UNK 0.1583
16 H5 -1.7220 -2.6421 -0.0024 H 1 UNK 0.1599
@<TRIPOS>BOND
1 1 8 2
2 2 6 ar
3 2 9 ar
4 3 7 ar
5 3 10 ar
6 4 7 ar
7 4 9 ar
8 5 8 ar
9 5 10 ar
10 6 7 ar
11 6 8 ar
12 2 11 1
13 3 12 1
14 4 13 1
15 5 14 1
16 9 15 1
17 10 16 1
@<TRIPOS>MOLECULE
FDBD00887
33 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.5528 -1.0418 1.1477 O.3 1 UNK -0.3505
2 O1 1.3086 0.3278 -1.7249 O.2 1 UNK -0.2945
3 O2 -0.1448 -1.2875 1.2467 O.2 1 UNK -0.2731
4 N -0.2209 -2.3899 -0.7789 N.am 1 UNK -0.3271
5 C 2.7115 -0.8639 -0.2558 C.3 1 UNK 0.1519
6 C1 1.8776 -1.9699 0.2891 C.3 1 UNK 0.1678
7 C2 2.0431 0.3766 -0.7467 C.2 1 UNK 0.1652
8 C3 2.3705 1.6391 0.0265 C.3 1 UNK 0.0120
9 C4 0.4161 -1.8440 0.3100 C.2 1 UNK 0.2424
10 C5 1.2647 2.6933 -0.0315 C.3 1 UNK -0.0280
11 C6 -0.0172 2.2078 0.5846 C.2 1 UNK -0.0872
12 C7 -1.1923 2.1814 -0.0615 C.2 1 UNK -0.0842
13 C8 -2.4724 1.6990 0.5554 C.3 1 UNK -0.0166
14 C9 -3.0909 0.5952 -0.2522 C.2 1 UNK -0.0845
15 C10 -3.3933 -0.6128 0.2457 C.2 1 UNK -0.0907
16 C11 -4.0130 -1.7102 -0.5543 C.3 1 UNK -0.0468
17 H -1.2023 -2.3499 -0.8463 H 1 UNK 0.1450
18 H1 0.3042 -2.8209 -1.4914 H 1 UNK 0.1450
19 H2 3.5012 -0.8380 -0.9773 H 1 UNK 0.0707
20 H3 1.8525 -3.0249 0.1125 H 1 UNK 0.0724
21 H4 3.2646 2.0633 -0.3804 H 1 UNK 0.0345
22 H5 2.4851 1.3590 1.0528 H 1 UNK 0.0345
23 H6 1.0813 2.9440 -1.0554 H 1 UNK 0.0311
24 H7 1.5943 3.5452 0.5257 H 1 UNK 0.0311
25 H8 0.0081 1.8755 1.5613 H 1 UNK 0.0569
26 H9 -1.2176 2.5118 -1.0389 H 1 UNK 0.0572
27 H10 -3.1608 2.5162 0.6117 H 1 UNK 0.0350
28 H11 -2.2522 1.3183 1.5308 H 1 UNK 0.0350
29 H12 -3.2951 0.7762 -1.2475 H 1 UNK 0.0572
30 H13 -3.1854 -0.7943 1.2401 H 1 UNK 0.0566
31 H14 -4.1680 -1.3756 -1.5588 H 1 UNK 0.0272
32 H15 -4.9524 -1.9816 -0.1198 H 1 UNK 0.0272
33 H16 -3.3628 -2.5600 -0.5577 H 1 UNK 0.0272
@<TRIPOS>BOND
1 1 5 1
2 1 6 1
3 2 7 2
4 3 9 2
5 4 9 am
6 5 6 1
7 5 7 1
8 6 9 1
9 7 8 1
10 8 10 1
11 10 11 1
12 11 12 2
13 12 13 1
14 13 14 1
15 14 15 2
16 15 16 1
17 4 17 1
18 4 18 1
19 5 19 1
20 6 20 1
21 8 21 1
22 8 22 1
23 10 23 1
24 10 24 1
25 11 25 1
26 12 26 1
27 13 27 1
28 13 28 1
29 14 29 1
30 15 30 1
31 16 31 1
32 16 32 1
33 16 33 1
@<TRIPOS>MOLECULE
FDBD00888
39 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.3228 -1.0400 1.5852 O.2 1 UNK -0.2702
2 N -3.8653 -0.0599 -0.0228 N.4 1 UNK 0.2359
3 N1 -0.2415 0.7861 0.2733 N.am 1 UNK -0.3063
4 N2 6.0224 0.1982 -0.9225 N.pl3 1 UNK -0.3580
5 C -2.4447 -0.0640 -0.3704 C.3 1 UNK -0.0160
6 C1 -4.6173 -0.9197 -0.9361 C.3 1 UNK -0.0348
7 C2 -4.3946 1.3030 -0.0514 C.3 1 UNK -0.0348
8 C3 -1.6610 0.8043 0.6094 C.3 1 UNK 0.0520
9 C4 -4.0805 -2.3409 -0.9193 C.3 1 UNK -0.0245
10 C5 -5.8550 1.3336 0.3668 C.3 1 UNK -0.0245
11 C6 0.6480 -0.1531 0.8002 C.2 1 UNK 0.2442
12 C7 2.0594 -0.0597 0.3484 C.ar 1 UNK 0.0368
13 C8 3.0579 -0.5236 1.1801 C.ar 1 UNK -0.0479
14 C9 2.3287 0.4871 -0.8896 C.ar 1 UNK -0.0479
15 C10 4.3838 -0.4369 0.7552 C.ar 1 UNK -0.0403
16 C11 3.6545 0.5738 -1.3144 C.ar 1 UNK -0.0403
17 C12 4.6821 0.1118 -0.4921 C.ar 1 UNK 0.0246
18 H -3.9675 -0.4262 0.9236 H 1 UNK 0.2034
19 H1 0.1040 1.4643 -0.3511 H 1 UNK 0.1492
20 H2 6.7478 -0.1279 -0.3422 H 1 UNK 0.1423
21 H3 6.2326 0.5846 -1.8033 H 1 UNK 0.1423
22 H4 -2.3219 0.3215 -1.3610 H 1 UNK 0.0830
23 H5 -2.0756 -1.0671 -0.3210 H 1 UNK 0.0830
24 H6 -4.5381 -0.5283 -1.9288 H 1 UNK 0.0812
25 H7 -5.6390 -0.9395 -0.6190 H 1 UNK 0.0812
26 H8 -4.3078 1.6904 -1.0450 H 1 UNK 0.0812
27 H9 -3.8324 1.8995 0.6363 H 1 UNK 0.0812
28 H10 -2.0235 1.8098 0.5589 H 1 UNK 0.0515
29 H11 -1.7908 0.4189 1.5991 H 1 UNK 0.0515
30 H12 -3.0579 -2.3397 -1.2343 H 1 UNK 0.0281
31 H13 -4.6579 -2.9481 -1.5847 H 1 UNK 0.0281
32 H14 -4.1476 -2.7358 0.0729 H 1 UNK 0.0281
33 H15 -6.4327 0.7410 -0.3114 H 1 UNK 0.0281
34 H16 -6.2098 2.3429 0.3498 H 1 UNK 0.0281
35 H17 -5.9509 0.9384 1.3565 H 1 UNK 0.0281
36 H18 2.8276 -0.9280 2.1012 H 1 UNK 0.0626
37 H19 1.5619 0.8263 -1.4912 H 1 UNK 0.0626
38 H20 5.1440 -0.7787 1.3637 H 1 UNK 0.0636
39 H21 3.8751 0.9798 -2.2372 H 1 UNK 0.0636
@<TRIPOS>BOND
1 1 11 2
2 2 5 1
3 2 6 1
4 2 7 1
5 3 8 1
6 3 11 am
7 4 17 1
8 5 8 1
9 6 9 1
10 7 10 1
11 11 12 1
12 12 13 ar
13 12 14 ar
14 13 15 ar
15 14 16 ar
16 15 17 ar
17 16 17 ar
18 2 18 1
19 3 19 1
20 4 20 1
21 4 21 1
22 5 22 1
23 5 23 1
24 6 24 1
25 6 25 1
26 7 26 1
27 7 27 1
28 8 28 1
29 8 29 1
30 9 30 1
31 9 31 1
32 9 32 1
33 10 33 1
34 10 34 1
35 10 35 1
36 13 36 1
37 14 37 1
38 15 38 1
39 16 39 1
@<TRIPOS>MOLECULE
FDBD00889
56 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.1512 0.7333 2.0984 O.3 1 UNK -0.5065
2 N 2.5549 -0.7006 -0.2129 N.4 1 UNK 0.2388
3 C 2.0564 -0.0340 0.9853 C.3 1 UNK -0.0306
4 C1 0.5828 -0.3895 1.2144 C.3 1 UNK -0.0016
5 C2 -0.3208 0.0243 0.0233 C.3 1 UNK 0.0175
6 C3 2.4423 -2.1536 -0.0781 C.3 1 UNK -0.0264
7 C4 3.9442 -0.3201 -0.4729 C.3 1 UNK -0.0264
8 C5 -1.7277 -0.5516 0.1201 C.ar 1 UNK 0.0019
9 C6 -0.3542 1.5301 -0.2211 C.ar 1 UNK -0.0397
10 C7 3.2552 -2.6383 1.1190 C.3 1 UNK -0.0218
11 C8 2.9130 -2.8210 -1.3663 C.3 1 UNK -0.0218
12 C9 4.8302 -0.7155 0.7050 C.3 1 UNK -0.0218
13 C10 4.0191 1.1806 -0.7355 C.3 1 UNK -0.0218
14 C11 -2.1298 -1.4565 -0.8414 C.ar 1 UNK -0.0516
15 C12 -2.5557 -0.1591 1.1516 C.ar 1 UNK 0.1206
16 C13 -0.5527 1.9893 -1.5051 C.ar 1 UNK -0.0580
17 C14 -0.1851 2.3799 0.8506 C.ar 1 UNK -0.0580
18 C15 -3.4158 -1.9918 -0.7678 C.ar 1 UNK -0.0499
19 C16 -3.8417 -0.6944 1.2251 C.ar 1 UNK -0.0196
20 C17 -4.2717 -1.6108 0.2655 C.ar 1 UNK -0.0554
21 C18 -0.5836 3.3657 -1.7286 C.ar 1 UNK -0.0615
22 C19 -0.2161 3.7564 0.6271 C.ar 1 UNK -0.0615
23 C20 -0.4153 4.2493 -0.6626 C.ar 1 UNK -0.0617
24 C21 -3.8766 -2.9719 -1.7930 C.3 1 UNK -0.0397
25 H -1.2896 1.0995 2.0593 H 1 UNK 0.2921
26 H1 1.9841 -0.4038 -1.0044 H 1 UNK 0.2038
27 H2 2.1500 1.0251 0.8654 H 1 UNK 0.0815
28 H3 2.6291 -0.3581 1.8291 H 1 UNK 0.0815
29 H4 0.2414 0.1136 2.0949 H 1 UNK 0.0326
30 H5 0.5173 -1.4525 1.3179 H 1 UNK 0.0326
31 H6 0.1437 -0.4134 -0.8355 H 1 UNK 0.0400
32 H7 1.4195 -2.4182 0.0915 H 1 UNK 0.0846
33 H8 4.3001 -0.8379 -1.3390 H 1 UNK 0.0846
34 H9 4.2853 -2.3864 0.9762 H 1 UNK 0.0284
35 H10 3.1570 -3.6998 1.2105 H 1 UNK 0.0284
36 H11 2.8933 -2.1685 2.0096 H 1 UNK 0.0284
37 H12 3.9357 -2.5642 -1.5479 H 1 UNK 0.0284
38 H13 2.3101 -2.4840 -2.1835 H 1 UNK 0.0284
39 H14 2.8234 -3.8830 -1.2712 H 1 UNK 0.0284
40 H15 4.4964 -0.2110 1.5875 H 1 UNK 0.0284
41 H16 5.8430 -0.4395 0.4979 H 1 UNK 0.0284
42 H17 4.7724 -1.7733 0.8555 H 1 UNK 0.0284
43 H18 3.6656 1.7111 0.1238 H 1 UNK 0.0284
44 H19 3.4108 1.4255 -1.5810 H 1 UNK 0.0284
45 H20 5.0334 1.4578 -0.9335 H 1 UNK 0.0284
46 H21 -1.4895 -1.7325 -1.6023 H 1 UNK 0.0624
47 H22 -0.6762 1.3270 -2.2869 H 1 UNK 0.0620
48 H23 -0.0383 2.0048 1.8008 H 1 UNK 0.0620
49 H24 -4.4750 -0.4124 1.9895 H 1 UNK 0.0654
50 H25 -5.2231 -2.0069 0.3200 H 1 UNK 0.0621
51 H26 -0.7310 3.7303 -2.6827 H 1 UNK 0.0618
52 H27 -0.0917 4.4102 1.4159 H 1 UNK 0.0618
53 H28 -0.4381 5.2677 -0.8280 H 1 UNK 0.0618
54 H29 -3.0928 -3.1424 -2.5012 H 1 UNK 0.0278
55 H30 -4.7354 -2.5821 -2.2984 H 1 UNK 0.0278
56 H31 -4.1322 -3.8944 -1.3150 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 15 1
2 2 3 1
3 2 6 1
4 2 7 1
5 3 4 1
6 4 5 1
7 5 8 1
8 5 9 1
9 6 10 1
10 6 11 1
11 7 12 1
12 7 13 1
13 8 14 ar
14 8 15 ar
15 9 16 ar
16 9 17 ar
17 14 18 ar
18 15 19 ar
19 16 21 ar
20 17 22 ar
21 18 20 ar
22 18 24 1
23 19 20 ar
24 21 23 ar
25 22 23 ar
26 1 25 1
27 2 26 1
28 3 27 1
29 3 28 1
30 4 29 1
31 4 30 1
32 5 31 1
33 6 32 1
34 7 33 1
35 10 34 1
36 10 35 1
37 10 36 1
38 11 37 1
39 11 38 1
40 11 39 1
41 12 40 1
42 12 41 1
43 12 42 1
44 13 43 1
45 13 44 1
46 13 45 1
47 14 46 1
48 16 47 1
49 17 48 1
50 19 49 1
51 20 50 1
52 21 51 1
53 22 52 1
54 23 53 1
55 24 54 1
56 24 55 1
57 24 56 1
@<TRIPOS>MOLECULE
FDBD00890
32 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -2.0364 -0.0372 0.6196 N.4 1 UNK 0.2441
2 C -0.6660 0.4760 0.5324 C.3 1 UNK -0.0190
3 C1 0.1369 -0.3694 -0.4730 C.3 1 UNK 0.0153
4 C2 -0.7293 1.9517 0.1379 C.3 1 UNK -0.0213
5 C3 1.6315 -0.2877 -0.2739 C.ar 1 UNK -0.0421
6 C4 -2.6926 0.0430 -0.6836 C.3 1 UNK 0.0307
7 C5 -2.7943 0.7068 1.6232 C.3 1 UNK -0.0419
8 C6 2.3523 0.6922 -0.9378 C.ar 1 UNK -0.0584
9 C7 2.2549 -1.1936 0.5694 C.ar 1 UNK -0.0584
10 C8 3.7329 0.7680 -0.7539 C.ar 1 UNK -0.0615
11 C9 3.6356 -1.1177 0.7533 C.ar 1 UNK -0.0615
12 C10 4.3744 -0.1368 0.0916 C.ar 1 UNK -0.0617
13 C11 -4.0456 -0.5185 -0.6242 C.1 1 UNK -0.0562
14 C12 -5.1545 -0.9769 -0.5811 C.1 1 UNK -0.1140
15 H -2.0012 -1.0164 0.9029 H 1 UNK 0.2043
16 H1 -0.1632 0.4030 1.4741 H 1 UNK 0.0852
17 H2 -0.0919 -0.0279 -1.4609 H 1 UNK 0.0368
18 H3 -0.1447 -1.3903 -0.3199 H 1 UNK 0.0368
19 H4 -1.2294 2.0482 -0.8031 H 1 UNK 0.0284
20 H5 0.2636 2.3419 0.0558 H 1 UNK 0.0284
21 H6 -1.2665 2.4979 0.8849 H 1 UNK 0.0284
22 H7 -2.1170 -0.5053 -1.3998 H 1 UNK 0.0959
23 H8 -2.7620 1.0721 -0.9683 H 1 UNK 0.0959
24 H9 -2.8418 1.7381 1.3421 H 1 UNK 0.0778
25 H10 -2.3107 0.6181 2.5735 H 1 UNK 0.0778
26 H11 -3.7854 0.3090 1.6889 H 1 UNK 0.0778
27 H12 1.8724 1.3592 -1.5621 H 1 UNK 0.0620
28 H13 1.7032 -1.9171 1.0565 H 1 UNK 0.0620
29 H14 4.2796 1.4936 -1.2435 H 1 UNK 0.0618
30 H15 4.1104 -1.7872 1.3789 H 1 UNK 0.0618
31 H16 5.3958 -0.0806 0.2277 H 1 UNK 0.0618
32 H17 -6.0725 -1.3564 -0.5454 H 1 UNK 0.1230
@<TRIPOS>BOND
1 1 2 1
2 1 6 1
3 1 7 1
4 2 3 1
5 2 4 1
6 3 5 1
7 5 8 ar
8 5 9 ar
9 6 13 1
10 8 10 ar
11 9 11 ar
12 10 12 ar
13 11 12 ar
14 13 14 3
15 1 15 1
16 2 16 1
17 3 17 1
18 3 18 1
19 4 19 1
20 4 20 1
21 4 21 1
22 6 22 1
23 6 23 1
24 7 24 1
25 7 25 1
26 7 26 1
27 8 27 1
28 9 28 1
29 10 29 1
30 11 30 1
31 12 31 1
32 14 32 1
@<TRIPOS>MOLECULE
FDBD00891
46 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -7.1677 -2.9104 -0.1781 Cl 1 UNK -0.0835
2 O 2.2890 0.6715 -0.9147 O.3 1 UNK -0.4750
3 O1 5.4499 -0.2834 0.5466 O.3 1 UNK -0.4592
4 O2 4.8903 0.3151 -1.6056 O.2 1 UNK -0.2463
5 O3 -3.5203 2.5472 0.7281 O.2 1 UNK -0.2867
6 C 3.1686 0.2339 0.1123 C.3 1 UNK 0.2005
7 C1 3.1323 1.2614 1.2423 C.3 1 UNK -0.0145
8 C2 2.6856 -1.1288 0.5988 C.3 1 UNK -0.0145
9 C3 4.5839 0.0898 -0.4408 C.2 1 UNK 0.3511
10 C4 6.5884 -1.0379 0.1189 C.3 1 UNK 0.0976
11 C5 0.9909 0.8561 -0.6143 C.ar 1 UNK 0.1221
12 C6 0.0714 -0.1950 -0.7468 C.ar 1 UNK -0.0192
13 C7 0.5335 2.1038 -0.1650 C.ar 1 UNK -0.0192
14 C8 -1.7171 1.2426 0.0088 C.ar 1 UNK 0.0225
15 C9 7.4659 -1.3458 1.3225 C.3 1 UNK -0.0280
16 C10 6.1163 -2.3052 -0.5775 C.3 1 UNK -0.0280
17 C11 -1.2750 -0.0029 -0.4371 C.ar 1 UNK -0.0475
18 C12 -0.8129 2.2960 0.1449 C.ar 1 UNK -0.0475
19 C13 -3.1213 1.4424 0.3310 C.2 1 UNK 0.1931
20 C14 -4.1349 0.3522 0.2039 C.ar 1 UNK 0.0223
21 C15 -4.3669 -0.4604 1.2892 C.ar 1 UNK -0.0495
22 C16 -4.7952 0.2047 -0.9937 C.ar 1 UNK -0.0495
23 C17 -5.3130 -1.4785 1.1699 C.ar 1 UNK -0.0427
24 C18 -5.7413 -0.8133 -1.1128 C.ar 1 UNK -0.0427
25 C19 -6.0002 -1.6549 -0.0311 C.ar 1 UNK 0.0410
26 H 2.1329 1.3466 1.6149 H 1 UNK 0.0273
27 H1 3.4569 2.2111 0.8714 H 1 UNK 0.0273
28 H2 3.7817 0.9461 2.0321 H 1 UNK 0.0273
29 H3 1.6933 -1.0372 0.9886 H 1 UNK 0.0273
30 H4 3.3392 -1.4853 1.3673 H 1 UNK 0.0273
31 H5 2.6855 -1.8197 -0.2182 H 1 UNK 0.0273
32 H6 7.1727 -0.4763 -0.5797 H 1 UNK 0.0728
33 H7 0.3939 -1.1183 -1.0762 H 1 UNK 0.0654
34 H8 1.1987 2.8861 -0.0629 H 1 UNK 0.0654
35 H9 6.9043 -1.9085 2.0387 H 1 UNK 0.0265
36 H10 7.7953 -0.4301 1.7673 H 1 UNK 0.0265
37 H11 8.3154 -1.9154 1.0082 H 1 UNK 0.0265
38 H12 5.5279 -2.8869 0.1009 H 1 UNK 0.0265
39 H13 6.9646 -2.8757 -0.8935 H 1 UNK 0.0265
40 H14 5.5243 -2.0444 -1.4298 H 1 UNK 0.0265
41 H15 -1.9440 -0.7822 -0.5379 H 1 UNK 0.0626
42 H16 -1.1400 3.2175 0.4748 H 1 UNK 0.0626
43 H17 -3.8522 -0.3199 2.1726 H 1 UNK 0.0625
44 H18 -4.5949 0.8337 -1.7870 H 1 UNK 0.0625
45 H19 -5.5045 -2.1012 1.9702 H 1 UNK 0.0632
46 H20 -6.2498 -0.9438 -2.0013 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 25 1
2 2 6 1
3 2 11 1
4 3 9 1
5 3 10 1
6 4 9 2
7 5 19 2
8 6 7 1
9 6 8 1
10 6 9 1
11 10 15 1
12 10 16 1
13 11 12 ar
14 11 13 ar
15 12 17 ar
16 13 18 ar
17 14 17 ar
18 14 18 ar
19 14 19 1
20 19 20 1
21 20 21 ar
22 20 22 ar
23 21 23 ar
24 22 24 ar
25 23 25 ar
26 24 25 ar
27 7 26 1
28 7 27 1
29 7 28 1
30 8 29 1
31 8 30 1
32 8 31 1
33 10 32 1
34 12 33 1
35 13 34 1
36 15 35 1
37 15 36 1
38 15 37 1
39 16 38 1
40 16 39 1
41 16 40 1
42 17 41 1
43 18 42 1
44 21 43 1
45 22 44 1
46 23 45 1
47 24 46 1
@<TRIPOS>MOLECULE
FDBD00892
37 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.9574 1.8888 0.8066 O.2 1 UNK -0.2873
2 C 0.1288 1.5725 0.3500 C.2 1 UNK 0.1869
3 C1 0.4876 0.1503 0.2278 C.2 1 UNK 0.0005
4 H -0.1791 -0.5716 0.5429 H 1 UNK 0.0664
5 C2 1.6658 -0.2193 -0.2860 C.2 1 UNK 0.0684
6 C3 2.0246 -1.6446 -0.3880 C.2 1 UNK 0.3082
7 N 1.2246 -2.5334 -0.0059 N.2 1 UNK -0.0994
8 H1 1.4731 -3.4833 -0.0780 H 1 UNK 0.3633
9 N1 3.1781 -1.9944 -0.8762 N.pl3 1 UNK -0.2466
10 H2 3.8138 -1.3062 -1.1786 H 1 UNK 0.2884
11 H3 3.4156 -2.9475 -0.9434 H 1 UNK 0.2884
12 C4 2.6193 0.8038 -0.7550 C.2 1 UNK -0.0461
13 H4 3.5129 0.4981 -1.1710 H 1 UNK 0.0626
14 C5 2.3667 2.1121 -0.6601 C.2 1 UNK -0.0501
15 H5 3.0661 2.7935 -0.9942 H 1 UNK 0.0625
16 C6 1.1002 2.5905 -0.0834 C.2 1 UNK 0.0217
17 C7 0.8481 3.8969 0.0406 C.2 1 UNK -0.0504
18 H6 -0.0522 4.1907 0.4507 H 1 UNK 0.0625
19 C8 1.8028 4.9342 -0.3842 C.2 1 UNK -0.0539
20 H7 2.6995 4.6418 -0.8031 H 1 UNK 0.0624
21 C9 1.5605 6.1984 -0.2524 C.ar 1 UNK -0.0250
22 C10 2.5218 7.1152 -0.6830 C.ar 1 UNK -0.0538
23 H8 3.4016 6.7776 -1.1037 H 1 UNK 0.0624
24 C11 2.2979 8.4872 -0.5468 C.ar 1 UNK -0.0466
25 H9 3.0138 9.1585 -0.8660 H 1 UNK 0.0626
26 C12 1.1089 8.9555 0.0197 C.ar 1 UNK 0.0589
27 C13 0.8955 10.2780 0.1498 C.2 1 UNK 0.2584
28 N2 -0.2112 10.7263 0.6688 N.pl3 1 UNK -0.2512
29 H10 -0.9039 10.0955 0.9715 H 1 UNK 0.2882
30 H11 -0.3554 11.6960 0.7586 H 1 UNK 0.2882
31 N3 1.7913 11.1347 -0.2444 N.pl3 1 UNK -0.2512
32 H12 2.6343 10.8176 -0.6420 H 1 UNK 0.2882
33 H13 1.6263 12.1002 -0.1452 H 1 UNK 0.2882
34 C14 0.1440 8.0370 0.4455 C.ar 1 UNK -0.0466
35 H14 -0.7368 8.3748 0.8639 H 1 UNK 0.0626
36 C15 0.3662 6.6646 0.3074 C.ar 1 UNK -0.0538
37 H15 -0.3526 5.9930 0.6192 H 1 UNK 0.0624
@<TRIPOS>BOND
1 2 1 2
2 27 31 1
3 27 28 1
4 6 9 1
5 6 7 2
6 19 21 2
7 21 36 ar
8 21 22 ar
9 16 17 2
10 2 16 1
11 14 16 1
12 34 26 ar
13 24 26 ar
14 26 27 2
15 17 19 1
16 36 34 ar
17 22 24 ar
18 3 2 1
19 12 14 2
20 5 3 2
21 5 12 1
22 5 6 1
23 31 33 1
24 31 32 1
25 28 30 1
26 28 29 1
27 9 11 1
28 9 10 1
29 7 8 1
30 19 20 1
31 17 18 1
32 36 37 1
33 22 23 1
34 34 35 1
35 24 25 1
36 14 15 1
37 3 4 1
38 12 13 1
@<TRIPOS>MOLECULE
FDBD00893
29 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.3627 -0.0566 -2.1582 O.2 1 UNK -0.2733
2 O1 0.9379 2.5651 -0.0280 O.2 1 UNK -0.2695
3 O2 0.0584 -1.9761 0.2363 O.2 1 UNK -0.2695
4 O3 -5.3111 -0.5033 0.1689 O.2 1 UNK -0.2754
5 N 0.0770 0.3778 0.1191 N.am 1 UNK -0.2220
6 N1 -3.3101 -0.2925 -0.9555 N.am 1 UNK -0.2548
7 C -1.3347 0.6544 0.1522 C.3 1 UNK 0.1109
8 C1 -1.9692 0.0997 1.4171 C.3 1 UNK -0.0170
9 C2 -3.4598 0.3851 1.4006 C.3 1 UNK 0.0265
10 C3 -1.9655 0.0514 -1.0905 C.2 1 UNK 0.2402
11 C4 1.0469 1.3548 0.0360 C.2 1 UNK 0.2545
12 C5 0.6093 -0.8932 0.1670 C.2 1 UNK 0.2545
13 C6 2.3248 0.6439 0.0405 C.ar 1 UNK 0.0494
14 C7 2.0603 -0.7154 0.1197 C.ar 1 UNK 0.0494
15 C8 -4.1199 -0.1933 0.1717 C.2 1 UNK 0.2193
16 C9 3.6128 1.1348 -0.0207 C.ar 1 UNK -0.0489
17 C10 3.0700 -1.6556 0.1417 C.ar 1 UNK -0.0489
18 C11 4.6522 0.2004 0.0009 C.ar 1 UNK -0.0610
19 C12 4.3834 -1.1813 0.0812 C.ar 1 UNK -0.0610
20 H -3.7430 -0.6525 -1.7631 H 1 UNK 0.1575
21 H1 -1.4989 1.7117 0.1624 H 1 UNK 0.0602
22 H2 -1.5261 0.5653 2.2725 H 1 UNK 0.0293
23 H3 -1.8082 -0.9571 1.4638 H 1 UNK 0.0293
24 H4 -3.6112 1.4443 1.4108 H 1 UNK 0.0359
25 H5 -3.8987 -0.0705 2.2636 H 1 UNK 0.0359
26 H6 3.8006 2.1478 -0.0799 H 1 UNK 0.0625
27 H7 2.8643 -2.6652 0.2003 H 1 UNK 0.0625
28 H8 5.6303 0.5266 -0.0426 H 1 UNK 0.0618
29 H9 5.1676 -1.8520 0.0955 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 10 2
2 2 11 2
3 3 12 2
4 4 15 2
5 5 7 1
6 5 11 am
7 5 12 am
8 6 10 am
9 6 15 am
10 7 8 1
11 7 10 1
12 8 9 1
13 9 15 1
14 11 13 1
15 12 14 1
16 13 14 ar
17 13 16 ar
18 14 17 ar
19 16 18 ar
20 17 19 ar
21 18 19 ar
22 6 20 1
23 7 21 1
24 8 22 1
25 8 23 1
26 9 24 1
27 9 25 1
28 16 26 1
29 17 27 1
30 18 28 1
31 19 29 1
@<TRIPOS>MOLECULE
FDBD00894
37 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 4.1840 -3.6966 -0.2067 Cl 1 UNK -0.1238
2 Cl1 4.2245 3.6223 -0.6556 Cl 1 UNK -0.1238
3 O -3.3776 0.3445 -2.1667 O.co2 1 UNK -0.5442
4 O1 -4.0341 -1.5115 -1.0400 O.co2 1 UNK -0.5442
5 N 2.5638 -0.0026 -0.0131 N.pl3 1 UNK -0.3276
6 N1 -5.2524 0.6054 0.5810 N.4 1 UNK 0.2251
7 C 1.1931 0.0254 0.3186 C.ar 1 UNK 0.0298
8 C1 -2.9676 0.1114 1.3230 C.3 1 UNK 0.0209
9 C2 -1.4988 0.0812 0.9683 C.ar 1 UNK -0.0415
10 C3 3.1557 -1.1942 -0.5874 C.3 1 UNK 0.0257
11 C4 3.3950 1.1649 0.2033 C.3 1 UNK 0.0257
12 C5 -3.8519 0.5978 0.1643 C.3 1 UNK 0.0200
13 C6 0.6325 1.1774 0.8702 C.ar 1 UNK -0.0404
14 C7 0.3979 -1.0984 0.0942 C.ar 1 UNK -0.0404
15 C8 -0.7231 1.2056 1.1975 C.ar 1 UNK -0.0566
16 C9 -0.9578 -1.0704 0.4214 C.ar 1 UNK -0.0566
17 C10 3.4654 -2.2226 0.4890 C.3 1 UNK 0.0383
18 C11 3.2150 2.1778 -0.9164 C.3 1 UNK 0.0383
19 C12 -3.7635 -0.3173 -1.0450 C.2 1 UNK 0.0897
20 H -5.3616 1.2102 1.3950 H 1 UNK 0.2001
21 H1 -5.5409 -0.3431 0.8210 H 1 UNK 0.2001
22 H2 -5.8323 0.9543 -0.1821 H 1 UNK 0.2001
23 H3 -3.1043 0.7687 2.1562 H 1 UNK 0.0372
24 H4 -3.2631 -0.8907 1.5541 H 1 UNK 0.0372
25 H5 4.0631 -0.9277 -1.0879 H 1 UNK 0.0475
26 H6 2.4586 -1.6223 -1.2771 H 1 UNK 0.0475
27 H7 4.4207 0.8622 0.2396 H 1 UNK 0.0475
28 H8 3.1060 1.6225 1.1263 H 1 UNK 0.0475
29 H9 -3.5043 1.5757 -0.0960 H 1 UNK 0.0918
30 H10 1.2208 2.0089 1.0362 H 1 UNK 0.0636
31 H11 0.8126 -1.9507 -0.3140 H 1 UNK 0.0636
32 H12 -1.1435 2.0550 1.6060 H 1 UNK 0.0621
33 H13 -1.5512 -1.8988 0.2577 H 1 UNK 0.0621
34 H14 4.1535 -1.7970 1.1892 H 1 UNK 0.0445
35 H15 2.5489 -2.4907 0.9718 H 1 UNK 0.0445
36 H16 3.4913 1.7231 -1.8447 H 1 UNK 0.0445
37 H17 2.1894 2.4825 -0.9329 H 1 UNK 0.0445
@<TRIPOS>BOND
1 1 17 1
2 2 18 1
3 3 19 ar
4 4 19 ar
5 5 7 1
6 5 10 1
7 5 11 1
8 6 12 1
9 7 13 ar
10 7 14 ar
11 8 9 1
12 8 12 1
13 9 15 ar
14 9 16 ar
15 10 17 1
16 11 18 1
17 12 19 1
18 13 15 ar
19 14 16 ar
20 6 20 1
21 6 21 1
22 6 22 1
23 8 23 1
24 8 24 1
25 10 25 1
26 10 26 1
27 11 27 1
28 11 28 1
29 12 29 1
30 13 30 1
31 14 31 1
32 15 32 1
33 16 33 1
34 17 34 1
35 17 35 1
36 18 36 1
37 18 37 1
@<TRIPOS>MOLECULE
FDBD00895
35 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 0.1919 2.8305 -0.8038 N.4 1 UNK 0.2230
2 C -1.3184 -0.6502 -0.2731 C.3 1 UNK -0.0259
3 C1 1.2234 -0.8134 -0.2709 C.3 1 UNK -0.0259
4 C2 0.0929 1.4598 -0.3033 C.3 1 UNK -0.0122
5 C3 -0.0002 0.0345 1.7771 C.3 1 UNK -0.0347
6 C4 -0.0934 -1.4541 -0.7682 C.3 1 UNK -0.0418
7 C5 -1.2088 0.7989 -0.8040 C.3 1 UNK -0.0015
8 C6 1.3011 0.6374 -0.8021 C.3 1 UNK -0.0015
9 C7 -1.2978 -0.6159 1.2718 C.3 1 UNK -0.0443
10 C8 1.2046 -0.7764 1.2740 C.3 1 UNK -0.0443
11 C9 0.0923 1.4717 1.2389 C.3 1 UNK -0.0040
12 C10 -2.6135 -1.2997 -0.7704 C.3 1 UNK -0.0593
13 C11 2.4258 -1.6230 -0.7659 C.3 1 UNK -0.0593
14 H 0.1922 2.8208 -1.8238 H 1 UNK 0.1999
15 H1 1.0570 3.2536 -0.4676 H 1 UNK 0.1999
16 H2 -0.6044 3.3730 -0.4691 H 1 UNK 0.1999
17 H3 0.0000 0.0515 2.8470 H 1 UNK 0.0303
18 H4 -0.0935 -1.4696 -1.8381 H 1 UNK 0.0276
19 H5 -0.1576 -2.4493 -0.3805 H 1 UNK 0.0276
20 H6 -2.0476 1.3655 -0.4572 H 1 UNK 0.0328
21 H7 -1.1966 0.7760 -1.8737 H 1 UNK 0.0328
22 H8 1.2990 0.6215 -1.8720 H 1 UNK 0.0328
23 H9 2.2012 1.0906 -0.4424 H 1 UNK 0.0328
24 H10 -1.3602 -1.6159 1.6473 H 1 UNK 0.0273
25 H11 -2.1312 -0.0404 1.6169 H 1 UNK 0.0273
26 H12 2.1070 -0.3222 1.6266 H 1 UNK 0.0273
27 H13 1.1273 -1.7775 1.6437 H 1 UNK 0.0273
28 H14 -0.7474 2.0354 1.5883 H 1 UNK 0.0325
29 H15 1.0002 1.9186 1.5865 H 1 UNK 0.0325
30 H16 -2.6156 -1.3174 -1.8403 H 1 UNK 0.0235
31 H17 -3.4526 -0.7349 -0.4214 H 1 UNK 0.0235
32 H18 -2.6769 -2.3004 -0.3970 H 1 UNK 0.0235
33 H19 2.4275 -1.6411 -1.8357 H 1 UNK 0.0235
34 H20 2.3603 -2.6235 -0.3924 H 1 UNK 0.0235
35 H21 3.3295 -1.1699 -0.4154 H 1 UNK 0.0235
@<TRIPOS>BOND
1 1 4 1
2 2 6 1
3 2 7 1
4 2 9 1
5 2 12 1
6 3 6 1
7 3 8 1
8 3 10 1
9 3 13 1
10 4 7 1
11 4 8 1
12 4 11 1
13 5 9 1
14 5 10 1
15 5 11 1
16 1 14 1
17 1 15 1
18 1 16 1
19 5 17 1
20 6 18 1
21 6 19 1
22 7 20 1
23 7 21 1
24 8 22 1
25 8 23 1
26 9 24 1
27 9 25 1
28 10 26 1
29 10 27 1
30 11 28 1
31 11 29 1
32 12 30 1
33 12 31 1
34 12 32 1
35 13 33 1
36 13 34 1
37 13 35 1
@<TRIPOS>MOLECULE
FDBD00896
59 62 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 1.8058 -3.0140 0.0840 F 1 UNK -0.2395
2 O 1.0471 1.6316 -0.3233 O.3 1 UNK -0.3685
3 O1 -3.2082 -2.5927 0.2126 O.2 1 UNK -0.2960
4 O2 -5.4991 -1.4815 0.8278 O.co2 1 UNK -0.5489
5 O3 -5.9449 0.3473 -0.4711 O.co2 1 UNK -0.5489
6 N -1.8264 1.2219 -0.1874 N.4 1 UNK 0.2428
7 N1 2.7898 -0.4561 -0.1882 N.4 1 UNK 0.2491
8 N2 5.6306 -0.2029 -0.2056 N.4 1 UNK 0.2364
9 C -1.4579 2.6496 -0.3329 C.3 1 UNK -0.0201
10 C1 -1.9590 3.6680 0.6344 C.3 1 UNK -0.0046
11 C2 -0.5063 3.2922 0.6189 C.3 1 UNK -0.0046
12 C3 -0.8765 0.1630 -0.1210 C.3 1 UNK 0.0215
13 C4 -3.1754 0.9336 -0.1147 C.3 1 UNK -0.0163
14 C5 0.5088 0.3833 -0.1888 C.3 1 UNK 0.1461
15 C6 -1.3270 -1.1678 0.0183 C.3 1 UNK 0.0665
16 C7 1.4105 -0.6825 -0.1199 C.3 1 UNK 0.0434
17 C8 3.5136 -0.2155 1.0685 C.3 1 UNK 0.0125
18 C9 4.8349 0.5181 0.7943 C.3 1 UNK 0.0156
19 C10 3.5738 -1.0669 -1.2663 C.3 1 UNK 0.0099
20 C11 4.8899 -0.3159 -1.4605 C.3 1 UNK 0.0079
21 C12 -3.7069 -0.2880 0.0172 C.3 1 UNK 0.0970
22 C13 -2.7848 -1.4496 0.0937 C.2 1 UNK 0.1555
23 C14 -0.4226 -2.2347 0.0871 C.3 1 UNK -0.0015
24 C15 0.9458 -1.9874 0.0177 C.3 1 UNK 0.1466
25 C16 5.6509 0.6544 2.0785 C.3 1 UNK -0.0167
26 C17 -5.1642 -0.4104 0.0775 C.2 1 UNK 0.0571
27 C18 1.2578 2.1029 -1.6510 C.3 1 UNK 0.0373
28 H -0.8237 1.0354 -0.2048 H 1 UNK 0.2040
29 H1 2.6958 0.4849 -0.5704 H 1 UNK 0.2043
30 H2 5.8437 -1.1370 0.1443 H 1 UNK 0.2020
31 H3 6.4940 0.3127 -0.3761 H 1 UNK 0.2020
32 H4 -1.4988 2.5343 -1.3959 H 1 UNK 0.0851
33 H5 -2.5807 3.3693 1.4524 H 1 UNK 0.0322
34 H6 -2.5055 4.5844 0.5546 H 1 UNK 0.0322
35 H7 0.2230 3.9877 0.2594 H 1 UNK 0.0322
36 H8 0.1925 2.9373 1.3474 H 1 UNK 0.0322
37 H9 -0.8848 1.2287 -0.2160 H 1 UNK 0.0886
38 H10 -3.5971 1.3289 -1.0151 H 1 UNK 0.0825
39 H11 -3.4001 1.3389 0.8497 H 1 UNK 0.0825
40 H12 -0.5551 0.4958 -0.1709 H 1 UNK 0.0711
41 H13 -0.3980 -0.6416 -0.0520 H 1 UNK 0.0435
42 H14 0.9265 0.2702 -0.1744 H 1 UNK 0.0908
43 H15 3.7223 -1.1530 1.5400 H 1 UNK 0.0871
44 H16 2.9065 0.3909 1.7077 H 1 UNK 0.0871
45 H17 4.5956 1.4917 0.4206 H 1 UNK 0.0901
46 H18 3.0104 -1.0315 -2.1753 H 1 UNK 0.0868
47 H19 3.7892 -2.0821 -1.0059 H 1 UNK 0.0868
48 H20 5.4898 -0.8434 -2.1724 H 1 UNK 0.0867
49 H21 4.6660 0.6707 -1.8089 H 1 UNK 0.0867
50 H22 -4.1649 -1.2476 0.1367 H 1 UNK 0.0491
51 H23 -0.6596 -2.8944 -0.7213 H 1 UNK 0.0304
52 H24 -0.5568 -2.6100 1.0801 H 1 UNK 0.0304
53 H25 1.7954 -1.3388 -0.0314 H 1 UNK 0.0710
54 H26 5.8910 -0.3186 2.4535 H 1 UNK 0.0286
55 H27 5.0793 1.1873 2.8094 H 1 UNK 0.0286
56 H28 6.5539 1.1900 1.8721 H 1 UNK 0.0286
57 H29 1.6806 3.0853 -1.6179 H 1 UNK 0.0524
58 H30 0.3231 2.1342 -2.1709 H 1 UNK 0.0524
59 H31 1.9279 1.4432 -2.1615 H 1 UNK 0.0524
@<TRIPOS>BOND
1 1 24 1
2 2 14 1
3 2 27 1
4 3 22 2
5 4 26 ar
6 5 26 ar
7 6 9 1
8 6 12 1
9 6 13 1
10 7 16 1
11 7 17 1
12 7 19 1
13 8 18 1
14 8 20 1
15 9 10 1
16 9 11 1
17 10 11 1
18 12 14 1
19 12 15 1
20 13 21 1
21 14 16 1
22 15 22 1
23 15 23 1
24 16 24 1
25 17 18 1
26 18 25 1
27 19 20 1
28 21 22 1
29 21 26 1
30 23 24 1
31 6 28 1
32 7 29 1
33 8 30 1
34 8 31 1
35 9 32 1
36 10 33 1
37 10 34 1
38 11 35 1
39 11 36 1
40 12 37 1
41 13 38 1
42 13 39 1
43 14 40 1
44 15 41 1
45 16 42 1
46 17 43 1
47 17 44 1
48 18 45 1
49 19 46 1
50 19 47 1
51 20 48 1
52 20 49 1
53 21 50 1
54 23 51 1
55 23 52 1
56 24 53 1
57 25 54 1
58 25 55 1
59 25 56 1
60 27 57 1
61 27 58 1
62 27 59 1
@<TRIPOS>MOLECULE
FDBD00897
118 122 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 1.4522 -3.0235 -1.5817 C.ar 1 UNK 0.0714
2 C1 0.9053 -3.3345 -0.3281 C.ar 1 UNK 0.0456
3 C2 -1.0478 -4.2178 -1.4874 C.ar 1 UNK 0.1435
4 C3 -0.3964 -3.8364 -0.3266 C.ar 1 UNK 0.0788
5 C4 2.7881 -2.3111 0.7838 C.ar 1 UNK 0.0613
6 C5 3.6442 -2.1645 2.0228 C.2 1 UNK 0.0580
7 N 4.8950 -1.9287 1.9928 N.2 1 UNK -0.1914
8 C6 6.5390 -0.8403 0.5929 C.3 1 UNK 0.0699
9 C7 5.5537 -3.0640 -0.0626 C.3 1 UNK 0.0699
10 C8 6.9732 -3.5209 -0.4501 C.3 1 UNK -0.0145
11 C9 7.9198 -1.3947 0.1941 C.3 1 UNK -0.0145
12 N1 5.6209 -1.9347 0.8527 N.pl3 1 UNK -0.2454
13 N2 7.7611 -2.3633 -0.9016 N.4 1 UNK 0.2354
14 C10 9.0863 -2.8245 -1.3373 C.3 1 UNK -0.0430
15 C11 3.0701 -1.6606 -0.4217 C.ar 1 UNK 0.0886
16 N3 3.7982 -0.4442 -0.4555 N.am 1 UNK -0.2782
17 C12 3.2466 2.8987 0.7517 C.2 1 UNK -0.0542
18 C13 3.2713 4.3368 0.4709 C.2 1 UNK -0.0649
19 C14 2.3428 5.0382 1.1217 C.2 1 UNK -0.0787
20 C15 -1.9429 -1.2333 -0.1894 C.2 1 UNK -0.0208
21 C16 -2.9130 -1.9946 -0.7064 C.2 1 UNK 0.0882
22 O -3.4468 -3.0101 -0.0094 O.2 1 UNK -0.4528
23 C17 3.4874 0.5471 0.4035 C.2 1 UNK 0.2441
24 O1 2.8572 0.3625 1.4329 O.2 1 UNK -0.2702
25 C18 2.5722 -2.1859 -1.6154 C.ar 1 UNK 0.1500
26 O2 3.1723 -1.8408 -2.8210 O.3 1 UNK -0.5042
27 C19 0.8599 -3.5156 -2.7567 C.ar 1 UNK 0.1346
28 O3 1.5148 -3.3893 -3.9775 O.3 1 UNK -0.5057
29 C20 -0.3987 -4.1265 -2.7178 C.ar 1 UNK 0.0342
30 C21 -1.0541 -4.6680 -3.9846 C.3 1 UNK -0.0327
31 O4 -2.3571 -4.6783 -1.3368 O.3 1 UNK -0.4436
32 C22 -1.4312 -4.0630 0.7374 C.2 1 UNK 0.2505
33 O5 -1.2758 -4.0641 1.9472 O.2 1 UNK -0.2836
34 C23 -2.7319 -4.2787 0.0095 C.3 1 UNK 0.3143
35 C24 -3.6141 -5.3481 0.6806 C.3 1 UNK 0.0210
36 C25 -0.5167 0.8714 -0.0577 C.3 1 UNK 0.0236
37 C26 0.0403 0.1801 1.2037 C.3 1 UNK -0.0564
38 C27 -1.2918 -0.1135 -0.9622 C.3 1 UNK 0.0854
39 O6 -0.3988 -0.6184 -1.9619 O.3 1 UNK -0.3753
40 C28 -1.1432 -1.1974 -3.0380 C.3 1 UNK 0.0372
41 C29 -1.3522 2.1267 0.2904 C.3 1 UNK 0.1131
42 O7 -2.3232 1.8304 1.3074 O.3 1 UNK -0.4608
43 C30 -3.7489 1.4136 -0.6596 C.3 1 UNK 0.0332
44 C31 -3.4947 1.3946 0.8249 C.2 1 UNK 0.3042
45 O8 -4.3604 0.9970 1.5867 O.2 1 UNK -0.2512
46 C32 -0.4520 3.3038 0.7351 C.3 1 UNK 0.0200
47 C33 0.2064 2.9994 2.0959 C.3 1 UNK -0.0567
48 C34 -1.2968 4.5931 0.8459 C.3 1 UNK 0.0661
49 O9 -1.9398 4.8736 -0.4008 O.3 1 UNK -0.3910
50 C35 -0.4590 5.8070 1.3076 C.3 1 UNK 0.0091
51 C36 -1.3811 6.9321 1.8188 C.3 1 UNK -0.0577
52 C37 0.5093 6.3108 0.2089 C.3 1 UNK 0.0661
53 O10 0.0833 7.5442 -0.3784 O.3 1 UNK -0.3909
54 C38 1.9534 6.4321 0.7406 C.3 1 UNK 0.0009
55 C39 2.0140 7.3601 1.9688 C.3 1 UNK -0.0566
56 C40 3.8461 1.9292 0.0566 C.2 1 UNK 0.0115
57 C41 4.7927 2.2288 -1.0698 C.3 1 UNK -0.0348
58 C42 1.6483 -3.1163 0.8366 C.ar 1 UNK 0.1361
59 O11 1.2619 -3.6881 2.0425 O.3 1 UNK -0.5054
60 H 3.1887 -2.2611 2.9438 H 1 UNK 0.0853
61 H1 6.1556 -0.2376 -0.2037 H 1 UNK 0.0533
62 H2 6.6404 -0.2489 1.4788 H 1 UNK 0.0533
63 H3 5.0393 -3.8733 0.4120 H 1 UNK 0.0533
64 H4 5.0297 -2.7659 -0.9466 H 1 UNK 0.0533
65 H5 6.9121 -4.2396 -1.2405 H 1 UNK 0.0830
66 H6 7.4480 -3.9623 0.4012 H 1 UNK 0.0830
67 H7 8.3665 -1.8795 1.0369 H 1 UNK 0.0830
68 H8 8.5475 -0.5905 -0.1287 H 1 UNK 0.0830
69 H9 7.2751 -1.9101 -1.6754 H 1 UNK 0.2032
70 H10 9.5863 -3.2977 -0.5182 H 1 UNK 0.0778
71 H11 9.6630 -1.9876 -1.6718 H 1 UNK 0.0778
72 H12 8.9746 -3.5241 -2.1392 H 1 UNK 0.0778
73 H13 4.5287 -0.3240 -1.1045 H 1 UNK 0.1552
74 H14 2.7055 2.6023 1.5790 H 1 UNK 0.0622
75 H15 3.9495 4.7697 -0.1754 H 1 UNK 0.0615
76 H16 1.8699 4.5988 1.9269 H 1 UNK 0.0576
77 H17 -1.6275 -1.4190 0.7755 H 1 UNK 0.0628
78 H18 -3.2578 -1.7978 -1.6590 H 1 UNK 0.1022
79 H19 2.8425 -2.1902 -3.6254 H 1 UNK 0.2923
80 H20 2.3578 -2.9822 -4.0170 H 1 UNK 0.2922
81 H21 -0.4048 -4.5058 -4.8194 H 1 UNK 0.0280
82 H22 -1.9819 -4.1615 -4.1506 H 1 UNK 0.0280
83 H23 -1.2353 -5.7165 -3.8722 H 1 UNK 0.0280
84 H24 -3.8740 -5.0278 1.6679 H 1 UNK 0.0309
85 H25 -3.0761 -6.2714 0.7352 H 1 UNK 0.0309
86 H26 -4.5051 -5.4881 0.1049 H 1 UNK 0.0309
87 H27 0.3253 1.2109 -0.6240 H 1 UNK 0.0362
88 H28 -0.7714 -0.1768 1.8026 H 1 UNK 0.0234
89 H29 0.6190 0.8809 1.7684 H 1 UNK 0.0234
90 H30 0.6596 -0.6433 0.9151 H 1 UNK 0.0234
91 H31 -2.0965 0.4177 -1.4261 H 1 UNK 0.0645
92 H32 -0.4674 -1.5712 -3.7786 H 1 UNK 0.0524
93 H33 -1.7755 -0.4532 -3.4753 H 1 UNK 0.0524
94 H34 -1.7433 -2.0008 -2.6648 H 1 UNK 0.0524
95 H35 -1.8674 2.4230 -0.5994 H 1 UNK 0.0741
96 H36 -2.8842 1.7904 -1.1647 H 1 UNK 0.0342
97 H37 -4.5877 2.0438 -0.8698 H 1 UNK 0.0342
98 H38 -3.9554 0.4200 -0.9988 H 1 UNK 0.0342
99 H39 0.3173 3.4397 0.0040 H 1 UNK 0.0359
100 H40 -0.5532 2.8612 2.8367 H 1 UNK 0.0234
101 H41 0.8357 3.8173 2.3786 H 1 UNK 0.0234
102 H42 0.7936 2.1084 2.0167 H 1 UNK 0.0234
103 H43 -2.0406 4.4218 1.5958 H 1 UNK 0.0600
104 H44 -1.2682 5.0295 -1.0831 H 1 UNK 0.2098
105 H45 0.1587 5.4836 2.1193 H 1 UNK 0.0348
106 H46 -2.0081 7.2698 1.0202 H 1 UNK 0.0234
107 H47 -0.7859 7.7472 2.1741 H 1 UNK 0.0234
108 H48 -1.9891 6.5600 2.6168 H 1 UNK 0.0234
109 H49 0.4942 5.5714 -0.5644 H 1 UNK 0.0602
110 H50 0.0846 8.2411 0.2964 H 1 UNK 0.2098
111 H51 2.6109 6.8535 0.0092 H 1 UNK 0.0365
112 H52 1.3698 6.9810 2.7344 H 1 UNK 0.0236
113 H53 1.6960 8.3428 1.6894 H 1 UNK 0.0236
114 H54 3.0183 7.4011 2.3356 H 1 UNK 0.0236
115 H55 5.1551 1.3115 -1.4847 H 1 UNK 0.0279
116 H56 5.6164 2.8031 -0.7003 H 1 UNK 0.0279
117 H57 4.2812 2.7853 -1.8271 H 1 UNK 0.0279
118 H58 0.4976 -4.2288 2.0810 H 1 UNK 0.2922
@<TRIPOS>BOND
1 2 1 ar
2 2 58 ar
3 3 4 ar
4 31 3 1
5 4 2 ar
6 32 4 1
7 5 6 1
8 15 5 ar
9 6 7 2
10 7 12 1
11 8 11 1
12 12 8 1
13 9 10 1
14 10 13 1
15 12 9 1
16 11 13 1
17 13 14 1
18 15 16 1
19 16 23 am
20 18 17 1
21 19 18 2
22 54 19 1
23 20 21 2
24 21 22 1
25 23 24 2
26 23 56 1
27 1 25 ar
28 25 15 ar
29 25 26 1
30 27 1 ar
31 27 28 1
32 29 27 ar
33 3 29 ar
34 29 30 1
35 32 33 2
36 34 32 1
37 22 34 1
38 34 31 1
39 34 35 1
40 36 37 1
41 36 38 1
42 38 20 1
43 38 39 1
44 39 40 1
45 41 36 1
46 41 42 1
47 42 44 1
48 44 43 1
49 44 45 2
50 46 41 1
51 46 47 1
52 48 46 1
53 48 49 1
54 50 48 1
55 50 51 1
56 52 50 1
57 52 53 1
58 54 52 1
59 54 55 1
60 56 17 2
61 56 57 1
62 58 5 ar
63 58 59 1
64 6 60 1
65 8 61 1
66 8 62 1
67 9 63 1
68 9 64 1
69 10 65 1
70 10 66 1
71 11 67 1
72 11 68 1
73 13 69 1
74 14 70 1
75 14 71 1
76 14 72 1
77 16 73 1
78 17 74 1
79 18 75 1
80 19 76 1
81 20 77 1
82 21 78 1
83 26 79 1
84 28 80 1
85 30 81 1
86 30 82 1
87 30 83 1
88 35 84 1
89 35 85 1
90 35 86 1
91 36 87 1
92 37 88 1
93 37 89 1
94 37 90 1
95 38 91 1
96 40 92 1
97 40 93 1
98 40 94 1
99 41 95 1
100 43 96 1
101 43 97 1
102 43 98 1
103 46 99 1
104 47 100 1
105 47 101 1
106 47 102 1
107 48 103 1
108 49 104 1
109 50 105 1
110 51 106 1
111 51 107 1
112 51 108 1
113 52 109 1
114 53 110 1
115 54 111 1
116 55 112 1
117 55 113 1
118 55 114 1
119 57 115 1
120 57 116 1
121 57 117 1
122 59 118 1
@<TRIPOS>MOLECULE
FDBD00898
58 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 4.6832 -0.0979 1.5395 F 1 UNK -0.1998
2 F1 3.0668 -1.4949 1.1101 F 1 UNK -0.1998
3 O 2.3641 1.1263 0.9188 O.3 1 UNK -0.3400
4 O1 4.0627 1.4089 -0.7181 O.3 1 UNK -0.3601
5 O2 -1.3800 4.0522 1.0044 O.2 1 UNK -0.2970
6 O3 -8.3292 -3.2721 1.0770 O.co2 1 UNK -0.5498
7 O4 -8.3596 -2.0359 -0.8275 O.co2 1 UNK -0.5498
8 C 0.4920 1.5217 -0.5452 C.3 1 UNK -0.0045
9 C1 1.5183 2.1405 0.4000 C.3 1 UNK 0.0722
10 C2 -0.4902 2.6655 -0.7902 C.3 1 UNK 0.0228
11 C3 1.2157 0.9366 -1.7459 C.3 1 UNK -0.0421
12 C4 0.6510 2.8175 1.4530 C.3 1 UNK 0.0328
13 C5 3.1432 0.4932 -0.1156 C.3 1 UNK 0.2325
14 C6 2.2415 -0.0837 -1.2309 C.3 1 UNK 0.0076
15 C7 -0.5193 3.2778 0.6058 C.2 1 UNK 0.1392
16 C8 -1.8546 2.1979 -1.2563 C.3 1 UNK -0.0432
17 C9 3.9408 -0.6324 0.5431 C.3 1 UNK 0.3013
18 C10 -2.4519 1.1592 -0.3034 C.3 1 UNK -0.0524
19 C11 4.8336 -1.3609 -0.4448 C.3 1 UNK 0.0161
20 C12 -3.8114 0.6632 -0.8002 C.3 1 UNK -0.0530
21 C13 5.6340 -2.4687 0.2456 C.3 1 UNK -0.0477
22 C14 -4.4568 -0.3743 0.1235 C.3 1 UNK -0.0527
23 C15 6.5564 -3.1842 -0.7414 C.3 1 UNK -0.0557
24 C16 -5.8310 -0.8909 -0.3120 C.3 1 UNK -0.0480
25 C17 -6.4496 -1.8803 0.6749 C.3 1 UNK -0.0132
26 C18 7.3285 -4.3078 -0.0686 C.3 1 UNK -0.0653
27 C19 -7.7982 -2.3763 0.2043 C.2 1 UNK 0.0417
28 H 3.5706 2.1300 -1.1409 H 1 UNK 0.2129
29 H1 -0.0611 0.6806 -0.1826 H 1 UNK 0.0333
30 H2 2.1878 2.8410 -0.0539 H 1 UNK 0.0604
31 H3 -0.2080 3.3354 -1.5754 H 1 UNK 0.0381
32 H4 1.7161 1.7151 -2.2831 H 1 UNK 0.0271
33 H5 0.5189 0.4627 -2.4052 H 1 UNK 0.0271
34 H6 1.1567 3.6436 1.9077 H 1 UNK 0.0367
35 H7 0.3815 2.1885 2.2756 H 1 UNK 0.0367
36 H8 2.8604 -0.3901 -2.0482 H 1 UNK 0.0319
37 H9 1.6996 -0.9080 -0.8164 H 1 UNK 0.0319
38 H10 -1.7584 1.7619 -2.2287 H 1 UNK 0.0272
39 H11 -2.5081 3.0449 -1.2794 H 1 UNK 0.0272
40 H12 -2.5748 1.6028 0.6625 H 1 UNK 0.0265
41 H13 -1.7854 0.3235 -0.2552 H 1 UNK 0.0265
42 H14 5.5134 -0.6605 -0.8833 H 1 UNK 0.0324
43 H15 4.2153 -1.8069 -1.1956 H 1 UNK 0.0324
44 H16 -3.6788 0.2214 -1.7657 H 1 UNK 0.0265
45 H17 -4.4648 1.5100 -0.8283 H 1 UNK 0.0265
46 H18 4.9540 -3.1800 0.6658 H 1 UNK 0.0267
47 H19 6.2365 -2.0242 1.0099 H 1 UNK 0.0267
48 H20 -4.5644 0.0695 1.0912 H 1 UNK 0.0265
49 H21 -3.8073 -1.2244 0.1044 H 1 UNK 0.0265
50 H22 7.2514 -2.4768 -1.1431 H 1 UNK 0.0263
51 H23 5.9536 -3.6087 -1.5169 H 1 UNK 0.0263
52 H24 -5.7255 -1.3779 -1.2589 H 1 UNK 0.0269
53 H25 -6.4845 -0.0451 -0.3620 H 1 UNK 0.0269
54 H26 -6.5701 -1.3956 1.6212 H 1 UNK 0.0325
55 H27 -5.7952 -2.7231 0.7542 H 1 UNK 0.0325
56 H28 7.9389 -3.9037 0.7117 H 1 UNK 0.0230
57 H29 7.9494 -4.7960 -0.7905 H 1 UNK 0.0230
58 H30 6.6406 -5.0145 0.3464 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 17 1
2 2 17 1
3 3 9 1
4 3 13 1
5 4 13 1
6 5 15 2
7 6 27 ar
8 7 27 ar
9 8 9 1
10 8 10 1
11 8 11 1
12 9 12 1
13 10 15 1
14 10 16 1
15 11 14 1
16 12 15 1
17 13 14 1
18 13 17 1
19 16 18 1
20 17 19 1
21 18 20 1
22 19 21 1
23 20 22 1
24 21 23 1
25 22 24 1
26 23 26 1
27 24 25 1
28 25 27 1
29 4 28 1
30 8 29 1
31 9 30 1
32 10 31 1
33 11 32 1
34 11 33 1
35 12 34 1
36 12 35 1
37 14 36 1
38 14 37 1
39 16 38 1
40 16 39 1
41 18 40 1
42 18 41 1
43 19 42 1
44 19 43 1
45 20 44 1
46 20 45 1
47 21 46 1
48 21 47 1
49 22 48 1
50 22 49 1
51 23 50 1
52 23 51 1
53 24 52 1
54 24 53 1
55 25 54 1
56 25 55 1
57 26 56 1
58 26 57 1
59 26 58 1
@<TRIPOS>MOLECULE
FDBD00899
67 71 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 1.9057 -0.1729 -1.1881 F 1 UNK -0.2377
2 F1 4.7282 2.4646 0.7845 F 1 UNK -0.2407
3 O -2.3267 1.0053 -1.1334 O.3 1 UNK -0.3320
4 O1 -2.4470 3.1669 -0.2188 O.3 1 UNK -0.3426
5 O2 0.7983 -2.3686 1.4316 O.3 1 UNK -0.3886
6 O3 -4.3714 0.8420 1.4032 O.2 1 UNK -0.2906
7 O4 -5.2140 -1.3806 0.0063 O.3 1 UNK -0.4570
8 O5 6.6152 -0.9682 -2.1641 O.2 1 UNK -0.2879
9 O6 -4.8129 -3.5391 -0.7129 O.2 1 UNK -0.2512
10 C -1.0158 0.0726 0.7496 C.3 1 UNK 0.0123
11 C1 0.0696 1.1466 0.5126 C.3 1 UNK -0.0240
12 C2 1.4702 0.7025 0.9564 C.3 1 UNK 0.0030
13 C3 -2.2670 0.8603 0.2833 C.3 1 UNK 0.1651
14 C4 1.8813 -0.5715 0.1397 C.3 1 UNK 0.1528
15 C5 -2.0509 2.2774 0.8213 C.3 1 UNK 0.0987
16 C6 -0.5409 2.4136 1.1160 C.3 1 UNK -0.0195
17 C7 -0.6391 -1.1548 -0.1010 C.3 1 UNK -0.0150
18 C8 0.7861 -1.6803 0.1907 C.3 1 UNK 0.0910
19 C9 3.3557 -1.0345 0.4688 C.3 1 UNK 0.0469
20 C10 2.4834 1.8407 0.7530 C.3 1 UNK -0.0117
21 C11 -1.1783 -0.3195 2.2437 C.3 1 UNK -0.0561
22 C12 3.9091 1.4092 1.0665 C.3 1 UNK 0.1237
23 C13 -3.5690 0.2371 0.6937 C.2 1 UNK 0.2051
24 C14 -2.6347 2.3777 -1.3951 C.3 1 UNK 0.1663
25 C15 4.2751 0.1797 0.2723 C.2 1 UNK -0.0198
26 C16 3.5470 -1.5480 1.9147 C.3 1 UNK -0.0492
27 C17 3.7590 -2.1847 -0.4427 C.2 1 UNK -0.0674
28 C18 -3.8302 -1.1653 0.1866 C.3 1 UNK 0.1531
29 C19 -4.0906 2.4796 -1.8341 C.3 1 UNK -0.0108
30 C20 -1.7117 2.9047 -2.4901 C.3 1 UNK -0.0108
31 C21 5.3161 0.1921 -0.5754 C.2 1 UNK -0.0121
32 C22 4.7932 -2.1750 -1.2890 C.2 1 UNK -0.0179
33 C23 5.6538 -0.9841 -1.4030 C.2 1 UNK 0.1788
34 C24 -5.5787 -2.6209 -0.4524 C.2 1 UNK 0.3043
35 C25 -7.0681 -2.7044 -0.5943 C.3 1 UNK 0.0332
36 H 1.6935 -2.6964 1.6107 H 1 UNK 0.2099
37 H1 0.3013 1.3386 -0.5142 H 1 UNK 0.0312
38 H2 1.4606 0.4621 1.9990 H 1 UNK 0.0336
39 H3 -2.6081 2.4899 1.7097 H 1 UNK 0.0631
40 H4 -0.1396 3.2888 0.6491 H 1 UNK 0.0294
41 H5 -0.3325 2.5140 2.1607 H 1 UNK 0.0294
42 H6 -0.6973 -0.8839 -1.1345 H 1 UNK 0.0297
43 H7 -1.3250 -1.9377 0.1469 H 1 UNK 0.0297
44 H8 1.0393 -2.3610 -0.5951 H 1 UNK 0.0626
45 H9 2.2208 2.6540 1.3968 H 1 UNK 0.0300
46 H10 2.4482 2.1296 -0.2767 H 1 UNK 0.0300
47 H11 -1.4395 0.5476 2.8136 H 1 UNK 0.0236
48 H12 -0.2567 -0.7222 2.6090 H 1 UNK 0.0236
49 H13 -1.9506 -1.0540 2.3377 H 1 UNK 0.0236
50 H14 4.0125 1.1439 2.0979 H 1 UNK 0.0699
51 H15 3.2771 -0.7769 2.6057 H 1 UNK 0.0242
52 H16 4.5713 -1.8186 2.0645 H 1 UNK 0.0242
53 H17 2.9250 -2.4038 2.0745 H 1 UNK 0.0242
54 H18 3.1868 -3.0426 -0.4040 H 1 UNK 0.0583
55 H19 -3.3289 -1.2996 -0.7491 H 1 UNK 0.0779
56 H20 -3.4639 -1.8659 0.9076 H 1 UNK 0.0779
57 H21 -4.7244 2.1068 -1.0568 H 1 UNK 0.0281
58 H22 -4.2368 1.9006 -2.7220 H 1 UNK 0.0281
59 H23 -4.3328 3.5029 -2.0317 H 1 UNK 0.0281
60 H24 -0.6945 2.8266 -2.1673 H 1 UNK 0.0281
61 H25 -1.9447 3.9297 -2.6902 H 1 UNK 0.0281
62 H26 -1.8487 2.3274 -3.3805 H 1 UNK 0.0281
63 H27 5.8942 1.0437 -0.6507 H 1 UNK 0.0656
64 H28 4.9905 -3.0071 -1.8666 H 1 UNK 0.0653
65 H29 -7.5068 -1.7726 -0.3043 H 1 UNK 0.0342
66 H30 -7.4429 -3.4858 0.0333 H 1 UNK 0.0342
67 H31 -7.3181 -2.9145 -1.6133 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 14 1
2 2 22 1
3 3 13 1
4 3 24 1
5 4 15 1
6 4 24 1
7 5 18 1
8 6 23 2
9 7 28 1
10 7 34 1
11 8 33 2
12 9 34 2
13 10 11 1
14 10 13 1
15 10 17 1
16 10 21 1
17 11 12 1
18 11 16 1
19 12 14 1
20 12 20 1
21 13 15 1
22 13 23 1
23 14 18 1
24 14 19 1
25 15 16 1
26 17 18 1
27 19 25 1
28 19 26 1
29 19 27 1
30 20 22 1
31 22 25 1
32 23 28 1
33 24 29 1
34 24 30 1
35 25 31 2
36 27 32 2
37 31 33 1
38 32 33 1
39 34 35 1
40 5 36 1
41 11 37 1
42 12 38 1
43 15 39 1
44 16 40 1
45 16 41 1
46 17 42 1
47 17 43 1
48 18 44 1
49 20 45 1
50 20 46 1
51 21 47 1
52 21 48 1
53 21 49 1
54 22 50 1
55 26 51 1
56 26 52 1
57 26 53 1
58 27 54 1
59 28 55 1
60 28 56 1
61 29 57 1
62 29 58 1
63 29 59 1
64 30 60 1
65 30 61 1
66 30 62 1
67 31 63 1
68 32 64 1
69 35 65 1
70 35 66 1
71 35 67 1
@<TRIPOS>MOLECULE
FDBD00900
40 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.5208 -1.9568 0.0764 O.3 1 UNK -0.3944
2 N 3.6036 0.4463 0.3371 N.pl3 1 UNK -0.3243
3 N1 -0.8700 1.5287 0.0001 N.ar 1 UNK -0.1578
4 N2 1.2062 2.3132 0.2170 N.ar 1 UNK -0.2990
5 N3 1.9842 -1.3012 0.1119 N.ar 1 UNK -0.1974
6 N4 -0.4080 -0.8550 -0.0742 N.ar 1 UNK -0.1510
7 N5 0.4293 -3.0399 -0.1043 N.pl3 1 UNK -0.3273
8 C 4.7515 -0.4575 0.3935 C.3 1 UNK 0.0221
9 C1 5.3957 -0.9827 -0.8569 C.3 1 UNK -0.0329
10 C2 6.1276 0.0021 0.0071 C.3 1 UNK -0.0329
11 C3 -2.3281 1.5316 -0.1271 C.3 1 UNK 0.1831
12 C4 -3.0446 0.7346 0.9778 C.3 1 UNK 0.0222
13 C5 -4.2389 0.0473 0.2941 C.3 1 UNK 0.0068
14 C6 -2.8259 0.8937 -1.3873 C.2 1 UNK -0.0198
15 C7 -3.8620 0.0824 -1.1551 C.2 1 UNK -0.0763
16 C8 2.2710 0.0200 0.2005 C.ar 1 UNK 0.1545
17 C9 -0.0515 0.4348 0.0187 C.ar 1 UNK 0.3367
18 C10 1.2307 0.9426 0.1542 C.ar 1 UNK 0.1771
19 C11 -4.4643 -1.3656 0.8128 C.3 1 UNK 0.0507
20 C12 -0.0675 2.6327 0.1216 C.ar 1 UNK 0.2481
21 C13 0.6817 -1.6515 -0.0179 C.ar 1 UNK 0.2199
22 H -5.6741 -2.8589 0.3983 H 1 UNK 0.2094
23 H1 3.7746 1.4139 0.3986 H 1 UNK 0.1478
24 H2 1.9727 2.9236 0.3124 H 1 UNK 0.1712
25 H3 1.1772 -3.6792 -0.0700 H 1 UNK 0.1452
26 H4 -0.4943 -3.3674 -0.1988 H 1 UNK 0.1452
27 H5 4.3185 -0.9013 1.2655 H 1 UNK 0.0498
28 H6 5.0267 -0.6827 -1.8154 H 1 UNK 0.0284
29 H7 5.6123 -1.9561 -1.2449 H 1 UNK 0.0284
30 H8 6.9766 -0.3135 0.5767 H 1 UNK 0.0284
31 H9 6.5898 0.9535 -0.1548 H 1 UNK 0.0284
32 H10 -2.5476 2.5781 -0.0864 H 1 UNK 0.1118
33 H11 -3.3856 1.3924 1.7498 H 1 UNK 0.0339
34 H12 -2.3905 0.0223 1.4357 H 1 UNK 0.0339
35 H13 -5.1723 0.5333 0.4874 H 1 UNK 0.0367
36 H14 -2.4186 1.0603 -2.3208 H 1 UNK 0.0635
37 H15 -4.3464 -0.4574 -1.8892 H 1 UNK 0.0575
38 H16 -3.5715 -1.9419 0.6874 H 1 UNK 0.0563
39 H17 -4.7162 -1.3365 1.8523 H 1 UNK 0.0563
40 H18 -0.4206 3.6023 0.1366 H 1 UNK 0.1599
@<TRIPOS>BOND
1 1 19 1
2 2 8 1
3 2 16 1
4 3 11 1
5 3 17 ar
6 3 20 ar
7 4 18 ar
8 4 20 ar
9 5 16 ar
10 5 21 ar
11 6 17 ar
12 6 21 ar
13 7 21 1
14 8 9 1
15 8 10 1
16 9 10 1
17 11 12 1
18 11 14 1
19 12 13 1
20 13 15 1
21 13 19 1
22 14 15 2
23 16 18 ar
24 17 18 ar
25 1 22 1
26 2 23 1
27 4 24 1
28 7 25 1
29 7 26 1
30 8 27 1
31 9 28 1
32 9 29 1
33 10 30 1
34 10 31 1
35 11 32 1
36 12 33 1
37 12 34 1
38 13 35 1
39 14 36 1
40 15 37 1
41 19 38 1
42 19 39 1
43 20 40 1
@<TRIPOS>MOLECULE
FDBD00901
74 80 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 10.5618 -8.5775 -0.7917 C.3 1 UNK -0.0264
2 H 9.5508 -8.4053 -0.9064 H 1 UNK 0.0312
3 C1 11.4426 -7.5009 -0.6394 C.3 1 UNK 0.0019
4 C2 11.0883 -6.0116 -0.6434 C.3 1 UNK 0.0102
5 H1 11.1469 -5.6653 -1.6541 H 1 UNK 0.0362
6 C3 9.6560 -5.7866 -0.1201 C.3 1 UNK -0.0285
7 H2 8.9616 -6.3123 -0.7416 H 1 UNK 0.0279
8 H3 9.5813 -6.1503 0.8834 H 1 UNK 0.0279
9 C4 9.3323 -4.2792 -0.1465 C.3 1 UNK 0.0759
10 H4 9.3649 -3.9066 -1.1490 H 1 UNK 0.0447
11 C5 7.9430 -4.0668 0.3862 C.2 1 UNK 0.2236
12 O 7.7649 -3.3988 1.3920 O.2 1 UNK -0.2752
13 N 6.9599 -4.6598 -0.3219 N.am 1 UNK -0.2795
14 H5 7.1890 -5.1648 -1.1354 H 1 UNK 0.1519
15 C6 5.5670 -4.5684 0.0920 C.3 1 UNK 0.2201
16 O1 4.7804 -5.2665 -0.8938 O.3 1 UNK -0.2983
17 C7 3.5352 -4.5705 -1.0857 C.3 1 UNK 0.2689
18 O2 3.1369 -4.5897 -2.4594 O.3 1 UNK -0.3481
19 H6 3.8955 -4.3617 -3.0192 H 1 UNK 0.2145
20 C8 2.3589 -4.9275 -0.1603 C.3 1 UNK 0.0987
21 H7 2.7859 -4.9671 0.8200 H 1 UNK 0.0572
22 C9 1.6569 -6.2373 -0.5613 C.3 1 UNK -0.0261
23 H8 2.0114 -7.0657 0.0158 H 1 UNK 0.0286
24 H9 1.8491 -6.4629 -1.5894 H 1 UNK 0.0286
25 C10 0.1469 -5.9943 -0.3373 C.3 1 UNK -0.0352
26 H10 -0.1756 -6.4407 0.5801 H 1 UNK 0.0281
27 H11 -0.4161 -6.4307 -1.1357 H 1 UNK 0.0281
28 C11 -0.0756 -4.4666 -0.3081 C.3 1 UNK 0.0153
29 H12 -0.6365 -4.1256 0.5369 H 1 UNK 0.0465
30 H13 -0.6368 -4.1379 -1.1578 H 1 UNK 0.0465
31 N1 1.2837 -3.9708 -0.3497 N.am 1 UNK -0.2902
32 C12 1.5205 -2.6542 -0.5848 C.2 1 UNK 0.2336
33 O3 0.6135 -1.8492 -0.7216 O.2 1 UNK -0.2739
34 C13 2.9333 -2.1321 -0.7028 C.3 1 UNK 0.0962
35 H14 3.1334 -1.4491 0.0962 H 1 UNK 0.0562
36 H15 3.0510 -1.6247 -1.6374 H 1 UNK 0.0562
37 N2 3.8558 -3.2450 -0.6359 N.am 1 UNK -0.2363
38 C14 5.2862 -5.2322 1.4616 C.3 1 UNK 0.0085
39 H16 4.2535 -5.5120 1.4465 H 1 UNK 0.0345
40 C15 5.4767 -4.2735 2.6529 C.3 1 UNK -0.0580
41 H17 4.8541 -3.4133 2.5215 H 1 UNK 0.0234
42 H18 5.2074 -4.7735 3.5597 H 1 UNK 0.0234
43 H19 6.5009 -3.9680 2.7046 H 1 UNK 0.0234
44 C16 6.1578 -6.4882 1.6536 C.3 1 UNK -0.0580
45 H20 5.9034 -6.9608 2.5793 H 1 UNK 0.0234
46 H21 5.9852 -7.1689 0.8463 H 1 UNK 0.0234
47 H22 7.1901 -6.2071 1.6685 H 1 UNK 0.0234
48 C17 5.0200 -3.1689 0.0165 C.2 1 UNK 0.2710
49 O4 5.5443 -2.1718 0.4851 O.2 1 UNK -0.2704
50 C18 10.3900 -3.5042 0.6681 C.3 1 UNK -0.0205
51 H23 10.3388 -3.8256 1.6874 H 1 UNK 0.0822
52 H24 10.1886 -2.4558 0.5957 H 1 UNK 0.0822
53 N3 11.7474 -3.7710 0.1584 N.4 1 UNK 0.2360
54 H25 11.7923 -3.5320 -0.8322 H 1 UNK 0.2034
55 C19 12.6964 -2.9298 0.9057 C.3 1 UNK -0.0428
56 H26 13.6878 -3.1000 0.5409 H 1 UNK 0.0778
57 H27 12.4399 -1.8994 0.7740 H 1 UNK 0.0778
58 H28 12.6513 -3.1785 1.9454 H 1 UNK 0.0778
59 C20 12.0947 -5.2054 0.2337 C.3 1 UNK -0.0169
60 H29 12.0177 -5.5525 1.2429 H 1 UNK 0.0854
61 C21 13.5713 -5.4329 -0.2035 C.3 1 UNK 0.0031
62 H30 14.2374 -4.9791 0.5003 H 1 UNK 0.0328
63 H31 13.7353 -4.9934 -1.1652 H 1 UNK 0.0328
64 C22 13.8264 -6.9361 -0.2733 C.3 1 UNK 0.0499
65 C23 14.9915 -7.7018 -0.1658 C.3 1 UNK 0.0603
66 H32 15.9503 -7.3480 -0.0225 H 1 UNK 0.0930
67 N4 14.6170 -8.9993 -0.2863 N.4 1 UNK 0.3436
68 H33 15.2368 -9.7632 -0.2471 H 1 UNK 0.2370
69 C24 13.2851 -9.1070 -0.4668 C.3 1 UNK 0.0777
70 C25 12.4177 -10.1880 -0.6330 C.3 1 UNK 0.0247
71 H34 12.7632 -11.1604 -0.6413 H 1 UNK 0.0369
72 C26 12.7815 -7.8203 -0.4691 C.3 1 UNK 0.0550
73 C27 11.0547 -9.8926 -0.7883 C.3 1 UNK -0.0248
74 H35 10.3885 -10.6721 -0.9046 H 1 UNK 0.0311
@<TRIPOS>BOND
1 1 73 1
2 73 70 1
3 70 69 1
4 69 67 1
5 67 65 1
6 65 64 1
7 64 72 1
8 64 61 1
9 1 3 1
10 3 72 1
11 3 4 1
12 72 69 1
13 61 59 1
14 4 59 1
15 4 6 1
16 59 53 1
17 53 50 1
18 53 55 1
19 50 9 1
20 9 6 1
21 9 11 1
22 11 13 am
23 11 12 2
24 13 15 1
25 15 48 1
26 15 38 1
27 48 37 am
28 48 49 2
29 15 16 1
30 16 17 1
31 17 37 1
32 17 20 1
33 17 18 1
34 37 34 1
35 34 32 1
36 32 31 am
37 32 33 2
38 20 31 1
39 31 28 1
40 28 25 1
41 25 22 1
42 22 20 1
43 38 44 1
44 38 40 1
45 1 2 1
46 73 74 1
47 70 71 1
48 67 68 1
49 65 66 1
50 61 63 1
51 61 62 1
52 4 5 1
53 59 60 1
54 53 54 1
55 50 52 1
56 50 51 1
57 9 10 1
58 6 8 1
59 6 7 1
60 13 14 1
61 55 58 1
62 55 57 1
63 55 56 1
64 34 36 1
65 34 35 1
66 20 21 1
67 28 30 1
68 28 29 1
69 25 27 1
70 25 26 1
71 22 24 1
72 22 23 1
73 18 19 1
74 38 39 1
75 44 47 1
76 44 46 1
77 44 45 1
78 40 43 1
79 40 42 1
80 40 41 1
@<TRIPOS>MOLECULE
FDBD00902
32 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.4457 -1.0032 0.4113 O.co2 1 UNK -0.5492
2 O1 -2.4005 -1.9114 0.0531 O.co2 1 UNK -0.5492
3 C 3.9024 -0.4411 0.0362 C.3 1 UNK -0.0427
4 C1 3.1486 0.8194 -0.4313 C.3 1 UNK -0.0253
5 C2 1.6528 0.7393 -0.2472 C.ar 1 UNK -0.0471
6 C3 -1.0946 0.5935 0.0901 C.ar 1 UNK -0.0391
7 C4 -2.5728 0.5152 0.2719 C.3 1 UNK 0.0208
8 C5 3.6076 -0.7760 1.5005 C.3 1 UNK -0.0624
9 C6 3.5239 -1.6299 -0.8505 C.3 1 UNK -0.0624
10 C7 0.8690 0.2281 -1.2695 C.ar 1 UNK -0.0583
11 C8 1.0897 1.1791 0.9405 C.ar 1 UNK -0.0583
12 C9 -0.5135 0.1549 -1.0998 C.ar 1 UNK -0.0577
13 C10 -0.2929 1.1057 1.1102 C.ar 1 UNK -0.0577
14 C11 -3.3736 1.3495 -0.7486 C.3 1 UNK -0.0532
15 C12 -3.1004 -0.9233 0.2332 C.2 1 UNK 0.0489
16 H 4.9502 -0.2407 -0.0472 H 1 UNK 0.0299
17 H1 3.3528 0.9682 -1.4710 H 1 UNK 0.0316
18 H2 3.4937 1.6310 0.1746 H 1 UNK 0.0316
19 H3 -2.7266 0.9308 1.2458 H 1 UNK 0.0406
20 H4 2.5640 -0.9819 1.6162 H 1 UNK 0.0232
21 H5 3.8777 0.0552 2.1178 H 1 UNK 0.0232
22 H6 4.1750 -1.6354 1.7910 H 1 UNK 0.0232
23 H7 2.4752 -1.8224 -0.7604 H 1 UNK 0.0232
24 H8 4.0731 -2.4946 -0.5413 H 1 UNK 0.0232
25 H9 3.7588 -1.4038 -1.8696 H 1 UNK 0.0232
26 H10 1.3040 -0.0952 -2.1477 H 1 UNK 0.0620
27 H11 1.6875 1.5572 1.6920 H 1 UNK 0.0620
28 H12 -1.1066 -0.2238 -1.8547 H 1 UNK 0.0621
29 H13 -0.7227 1.4304 1.9905 H 1 UNK 0.0621
30 H14 -3.2305 0.9465 -1.7294 H 1 UNK 0.0239
31 H15 -3.0325 2.3634 -0.7263 H 1 UNK 0.0239
32 H16 -4.4133 1.3174 -0.4980 H 1 UNK 0.0239
@<TRIPOS>BOND
1 1 15 ar
2 2 15 ar
3 3 4 1
4 3 8 1
5 3 9 1
6 4 5 1
7 5 10 ar
8 5 11 ar
9 6 7 1
10 6 12 ar
11 6 13 ar
12 7 14 1
13 7 15 1
14 10 12 ar
15 11 13 ar
16 3 16 1
17 4 17 1
18 4 18 1
19 7 19 1
20 8 20 1
21 8 21 1
22 8 22 1
23 9 23 1
24 9 24 1
25 9 25 1
26 10 26 1
27 11 27 1
28 12 28 1
29 13 29 1
30 14 30 1
31 14 31 1
32 14 32 1
@<TRIPOS>MOLECULE
FDBD00903
80 83 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.5931 0.3282 0.7044 O.3 1 UNK -0.3307
2 O1 -7.0159 0.6306 2.4616 O.3 1 UNK -0.3732
3 O2 -7.5700 1.2065 -1.0816 O.3 1 UNK -0.4417
4 O3 -4.3332 -1.6159 -0.5553 O.3 1 UNK -0.4602
5 O4 -7.0864 -1.4903 -1.3013 O.3 1 UNK -0.3818
6 O5 -9.6532 1.9073 -0.3965 O.2 1 UNK -0.2267
7 O6 0.1706 -2.3625 0.8857 O.3 1 UNK -0.5593
8 O7 1.6616 -0.2677 -2.4161 O.2 1 UNK -0.2847
9 O8 2.2919 -2.6751 1.6609 O.3 1 UNK -0.7543
10 O9 3.7641 -0.2574 1.5669 O.2 1 UNK -0.2698
11 O10 9.7491 -0.7545 -0.4264 O.3 1 UNK -0.5065
12 N -8.7583 2.5923 -2.4006 N.am 1 UNK -0.2950
13 N1 3.4222 -1.3620 -0.4507 N.am 1 UNK -0.2727
14 C -5.2785 1.5553 1.0022 C.3 1 UNK 0.0976
15 C1 -6.7958 1.2998 1.2157 C.3 1 UNK 0.1262
16 C2 -7.4310 0.4438 0.1141 C.3 1 UNK 0.1648
17 C3 -6.5758 -0.7933 -0.1688 C.3 1 UNK 0.1565
18 C4 -5.1083 -0.4254 -0.3928 C.3 1 UNK 0.2320
19 C5 -4.6319 2.0808 2.2974 C.3 1 UNK -0.0334
20 C6 -5.0044 2.5941 -0.0988 C.3 1 UNK -0.0334
21 C7 -8.3286 0.8640 2.9488 C.3 1 UNK 0.0371
22 C8 -2.9852 -1.4537 -0.7395 C.ar 1 UNK 0.1356
23 C9 -8.7404 1.8994 -1.2157 C.2 1 UNK 0.3981
24 C10 -2.0697 -1.9974 0.1540 C.ar 1 UNK 0.0872
25 C11 -2.5297 -0.7244 -1.8358 C.ar 1 UNK -0.0183
26 C12 -0.7046 -1.8055 -0.0688 C.ar 1 UNK 0.2811
27 C13 -0.2160 -1.0917 -1.1642 C.ar 1 UNK 0.1195
28 C14 -1.1571 -0.5421 -2.0457 C.ar 1 UNK -0.0386
29 C15 -2.5475 -2.7711 1.3395 C.3 1 UNK -0.0275
30 C16 1.2397 -0.9571 -1.2998 C.2 1 UNK 0.2229
31 C17 2.0604 -1.4733 -0.3734 C.2 1 UNK 0.1579
32 C18 1.5480 -2.2109 0.8031 C.2 1 UNK 0.1997
33 C19 4.1925 -0.7578 0.5298 C.2 1 UNK 0.2485
34 C20 5.6577 -0.7526 0.2807 C.ar 1 UNK 0.0375
35 C21 7.8311 0.2530 0.5995 C.ar 1 UNK -0.0015
36 C22 6.4560 0.2486 0.8335 C.ar 1 UNK -0.0427
37 C23 6.2343 -1.7493 -0.5067 C.ar 1 UNK -0.0462
38 C24 8.6707 1.3321 1.1996 C.3 1 UNK -0.0058
39 C25 8.4077 -0.7438 -0.1877 C.ar 1 UNK 0.1203
40 C26 7.6092 -1.7450 -0.7409 C.ar 1 UNK -0.0192
41 C27 8.5246 2.6538 0.4870 C.2 1 UNK -0.0809
42 C28 9.4743 3.3603 -0.1554 C.2 1 UNK -0.0793
43 C29 10.8910 2.8534 -0.2151 C.3 1 UNK -0.0440
44 C30 9.2581 4.6764 -0.8468 C.3 1 UNK -0.0440
45 H -8.0167 -1.7183 -1.1482 H 1 UNK 0.2102
46 H1 -0.1893 -2.8512 1.5995 H 1 UNK 0.5624
47 H2 10.2955 -0.0872 -0.0601 H 1 UNK 0.2921
48 H3 -7.9890 2.5405 -3.0128 H 1 UNK 0.1482
49 H4 -9.5404 3.1410 -2.6382 H 1 UNK 0.1482
50 H5 3.8773 -1.7296 -1.2425 H 1 UNK 0.1555
51 H6 -7.2543 2.2665 1.1995 H 1 UNK 0.0663
52 H7 -8.3967 0.1292 0.4508 H 1 UNK 0.0790
53 H8 -6.6238 -1.4289 0.6906 H 1 UNK 0.0694
54 H9 -5.0461 0.1753 -1.2761 H 1 UNK 0.1085
55 H10 -4.8020 1.3822 3.0898 H 1 UNK 0.0258
56 H11 -5.0652 3.0246 2.5549 H 1 UNK 0.0258
57 H12 -3.5793 2.2007 2.1474 H 1 UNK 0.0258
58 H13 -5.4402 2.2628 -1.0182 H 1 UNK 0.0258
59 H14 -3.9482 2.7090 -0.2258 H 1 UNK 0.0258
60 H15 -5.4341 3.5330 0.1817 H 1 UNK 0.0258
61 H16 -8.4603 0.3514 3.8787 H 1 UNK 0.0524
62 H17 -9.0423 0.5027 2.2382 H 1 UNK 0.0524
63 H18 -8.4727 1.9139 3.0968 H 1 UNK 0.0524
64 H19 -3.2082 -0.3159 -2.4975 H 1 UNK 0.0654
65 H20 -0.8344 0.0039 -2.8598 H 1 UNK 0.0629
66 H21 -3.6169 -2.8070 1.3346 H 1 UNK 0.0282
67 H22 -2.2107 -2.2940 2.2361 H 1 UNK 0.0282
68 H23 -2.1571 -3.7664 1.2968 H 1 UNK 0.0282
69 H24 6.0293 0.9862 1.4157 H 1 UNK 0.0629
70 H25 5.6435 -2.4899 -0.9160 H 1 UNK 0.0626
71 H26 9.6966 1.0314 1.1546 H 1 UNK 0.0357
72 H27 8.3410 1.4725 2.2078 H 1 UNK 0.0357
73 H28 8.0358 -2.4824 -1.3234 H 1 UNK 0.0654
74 H29 7.5794 3.0680 0.4925 H 1 UNK 0.0575
75 H30 10.9567 1.9170 0.2984 H 1 UNK 0.0274
76 H31 11.5433 3.5622 0.2508 H 1 UNK 0.0274
77 H32 11.1796 2.7209 -1.2369 H 1 UNK 0.0274
78 H33 8.2308 4.9619 -0.7571 H 1 UNK 0.0274
79 H34 9.5129 4.5817 -1.8817 H 1 UNK 0.0274
80 H35 9.8766 5.4230 -0.3941 H 1 UNK 0.0274
@<TRIPOS>BOND
1 1 14 1
2 1 18 1
3 2 15 1
4 2 21 1
5 3 16 1
6 3 23 1
7 4 18 1
8 4 22 1
9 5 17 1
10 6 23 2
11 7 26 1
12 7 32 1
13 8 30 2
14 9 32 0
15 10 33 2
16 11 39 1
17 12 23 am
18 13 31 1
19 13 33 am
20 14 15 1
21 14 19 1
22 14 20 1
23 15 16 1
24 16 17 1
25 17 18 1
26 22 24 ar
27 22 25 ar
28 24 26 ar
29 24 29 1
30 25 28 ar
31 26 27 ar
32 27 28 ar
33 27 30 1
34 30 31 1
35 31 32 2
36 33 34 1
37 34 36 ar
38 34 37 ar
39 35 36 ar
40 35 38 1
41 35 39 ar
42 37 40 ar
43 38 41 1
44 39 40 ar
45 41 42 2
46 42 43 1
47 42 44 1
48 5 45 1
49 7 46 1
50 11 47 1
51 12 48 1
52 12 49 1
53 13 50 1
54 15 51 1
55 16 52 1
56 17 53 1
57 18 54 1
58 19 55 1
59 19 56 1
60 19 57 1
61 20 58 1
62 20 59 1
63 20 60 1
64 21 61 1
65 21 62 1
66 21 63 1
67 25 64 1
68 28 65 1
69 29 66 1
70 29 67 1
71 29 68 1
72 36 69 1
73 37 70 1
74 38 71 1
75 38 72 1
76 40 73 1
77 41 74 1
78 43 75 1
79 43 76 1
80 43 77 1
81 44 78 1
82 44 79 1
83 44 80 1
@<TRIPOS>MOLECULE
FDBD00904
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.8019 1.2308 0.5170 S.3 1 UNK -0.1275
2 O -2.2842 -2.5451 -1.2026 O.2 1 UNK -0.2734
3 O1 -5.3517 1.0760 -0.8170 O.co2 1 UNK -0.5478
4 O2 -5.1157 -0.6970 0.5961 O.co2 1 UNK -0.5478
5 O3 2.1598 -2.0405 1.2167 O.2 1 UNK -0.2754
6 N -2.4781 -0.7369 0.3018 N.am 1 UNK -0.2761
7 N1 0.5677 -1.3807 -0.3375 N.am 1 UNK -0.3015
8 C -1.3100 -0.4177 1.1279 C.3 1 UNK 0.1003
9 C1 -2.5670 1.6679 0.1134 C.3 1 UNK 0.0366
10 C2 -3.1671 0.3360 -0.3862 C.3 1 UNK 0.0807
11 C3 -0.6142 -1.6325 0.4990 C.3 1 UNK 0.1277
12 C4 -1.9181 -1.8261 -0.3007 C.2 1 UNK 0.2401
13 C5 -3.2193 2.2224 1.3871 C.3 1 UNK -0.0486
14 C6 -2.5771 2.7313 -0.9863 C.3 1 UNK -0.0486
15 C7 -4.6296 0.1576 -0.1297 C.2 1 UNK 0.0635
16 C8 1.8730 -1.6107 0.1024 C.2 1 UNK 0.2180
17 C9 2.9020 -1.2655 -0.9563 C.3 1 UNK 0.0491
18 C10 3.8679 -0.1949 -0.5225 C.ar 1 UNK -0.0386
19 C11 3.5670 1.1373 -0.7687 C.ar 1 UNK -0.0581
20 C12 5.0457 -0.5556 0.1171 C.ar 1 UNK -0.0581
21 C13 4.4619 2.1290 -0.3670 C.ar 1 UNK -0.0615
22 C14 5.9405 0.4362 0.5190 C.ar 1 UNK -0.0615
23 C15 5.6486 1.7786 0.2769 C.ar 1 UNK -0.0617
24 H 0.4331 -1.0342 -1.2491 H 1 UNK 0.1495
25 H1 -1.2564 -0.3293 2.1929 H 1 UNK 0.0640
26 H2 -3.0425 0.3329 -1.4489 H 1 UNK 0.0576
27 H3 -0.1676 -2.3881 1.1109 H 1 UNK 0.0622
28 H4 -3.2074 1.4719 2.1497 H 1 UNK 0.0244
29 H5 -4.2307 2.5017 1.1773 H 1 UNK 0.0244
30 H6 -2.6746 3.0802 1.7224 H 1 UNK 0.0244
31 H7 -2.1206 2.3355 -1.8694 H 1 UNK 0.0244
32 H8 -2.0308 3.5903 -0.6568 H 1 UNK 0.0244
33 H9 -3.5869 3.0119 -1.2019 H 1 UNK 0.0244
34 H10 2.3881 -0.9250 -1.8309 H 1 UNK 0.0407
35 H11 3.4734 -2.1507 -1.1429 H 1 UNK 0.0407
36 H12 2.6879 1.3923 -1.2453 H 1 UNK 0.0620
37 H13 5.2578 -1.5500 0.2940 H 1 UNK 0.0620
38 H14 4.2460 3.1221 -0.5462 H 1 UNK 0.0618
39 H15 6.8184 0.1768 0.9954 H 1 UNK 0.0618
40 H16 6.3106 2.5124 0.5742 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 8 1
2 1 9 1
3 2 12 2
4 3 15 ar
5 4 15 ar
6 5 16 2
7 6 8 1
8 6 10 1
9 6 12 am
10 7 11 1
11 7 16 am
12 8 11 1
13 9 10 1
14 9 13 1
15 9 14 1
16 10 15 1
17 11 12 1
18 16 17 1
19 17 18 1
20 18 19 ar
21 18 20 ar
22 19 21 ar
23 20 22 ar
24 21 23 ar
25 22 23 ar
26 7 24 1
27 8 25 1
28 10 26 1
29 11 27 1
30 13 28 1
31 13 29 1
32 13 30 1
33 14 31 1
34 14 32 1
35 14 33 1
36 17 34 1
37 17 35 1
38 19 36 1
39 20 37 1
40 21 38 1
41 22 39 1
42 23 40 1
@<TRIPOS>MOLECULE
FDBD00905
47 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.9940 2.0443 0.3918 O.3 1 UNK -0.4616
2 O1 -3.7843 -0.4647 1.2725 O.3 1 UNK -0.4646
3 O2 0.4889 3.3819 1.5340 O.2 1 UNK -0.2452
4 O3 -2.6297 -2.2540 0.3645 O.2 1 UNK -0.2452
5 O4 3.2562 -3.4915 -1.2831 O.2 1 UNK -0.3961
6 O5 2.0310 -2.1790 -2.5534 O.2 1 UNK -0.1300
7 N -1.6804 1.5307 -1.9155 N.pl3 1 UNK -0.3207
8 N1 2.3832 -2.6025 -1.4266 N.4 1 UNK 0.0060
9 C -0.8465 0.5338 0.6021 C.3 1 UNK 0.0507
10 C1 -0.2407 1.7802 -0.0534 C.2 1 UNK 0.0652
11 C2 -2.0534 -0.0166 -0.1643 C.2 1 UNK 0.0651
12 C3 0.2021 -0.5326 0.7402 C.ar 1 UNK -0.0329
13 C4 -0.6627 2.2101 -1.2644 C.2 1 UNK 0.0157
14 C5 -2.3963 0.4739 -1.3768 C.2 1 UNK 0.0157
15 C6 0.7965 -1.0639 -0.3980 C.ar 1 UNK -0.0275
16 C7 0.7682 2.5118 0.7300 C.2 1 UNK 0.3375
17 C8 0.5662 -0.9777 2.0055 C.ar 1 UNK -0.0575
18 C9 -0.1111 3.3947 -2.0107 C.3 1 UNK -0.0260
19 C10 -3.5276 -0.0282 -2.2327 C.3 1 UNK -0.0260
20 C11 -2.8395 -1.0637 0.5083 C.2 1 UNK 0.3373
21 C12 1.7695 -2.0549 -0.2693 C.ar 1 UNK 0.1219
22 C13 1.5392 -1.9687 2.1343 C.ar 1 UNK -0.0593
23 C14 2.1409 -2.5073 0.9969 C.ar 1 UNK -0.0316
24 C15 3.0890 2.6624 1.0755 C.3 1 UNK 0.0900
25 C16 -4.6360 -1.3590 1.9963 C.3 1 UNK 0.0820
26 C17 4.3835 2.0407 0.5965 C.3 1 UNK -0.0306
27 H 3.6725 -3.8650 -2.0349 H 1 UNK 0.3292
28 H1 -1.9115 1.8203 -2.8276 H 1 UNK 0.1516
29 H2 -1.1995 0.8299 1.5678 H 1 UNK 0.0451
30 H3 0.5195 -0.7271 -1.3333 H 1 UNK 0.0643
31 H4 0.1191 -0.5772 2.8450 H 1 UNK 0.0621
32 H5 -0.6299 3.5038 -2.9401 H 1 UNK 0.0290
33 H6 0.9312 3.2434 -2.1996 H 1 UNK 0.0290
34 H7 -0.2424 4.2792 -1.4230 H 1 UNK 0.0290
35 H8 -3.5702 0.5413 -3.1375 H 1 UNK 0.0290
36 H9 -4.4505 0.0767 -1.7015 H 1 UNK 0.0290
37 H10 -3.3665 -1.0596 -2.4677 H 1 UNK 0.0290
38 H11 1.8140 -2.3035 3.0710 H 1 UNK 0.0618
39 H12 2.8609 -3.2405 1.0922 H 1 UNK 0.0640
40 H13 2.9861 2.5095 2.1295 H 1 UNK 0.0695
41 H14 3.0955 3.7128 0.8720 H 1 UNK 0.0695
42 H15 -5.3440 -0.7944 2.5662 H 1 UNK 0.0661
43 H16 -4.0447 -1.9592 2.6559 H 1 UNK 0.0661
44 H17 -5.1559 -1.9920 1.3078 H 1 UNK 0.0661
45 H18 4.3724 0.9907 0.8021 H 1 UNK 0.0262
46 H19 5.2074 2.4952 1.1060 H 1 UNK 0.0262
47 H20 4.4857 2.1968 -0.4571 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 16 1
2 1 24 1
3 2 20 1
4 2 25 1
5 3 16 2
6 4 20 2
7 5 8 1
8 6 8 2
9 7 13 1
10 7 14 1
11 8 21 1
12 9 10 1
13 9 11 1
14 9 12 1
15 10 13 2
16 10 16 1
17 11 14 2
18 11 20 1
19 12 15 ar
20 12 17 ar
21 13 18 1
22 14 19 1
23 15 21 ar
24 17 22 ar
25 21 23 ar
26 22 23 ar
27 24 26 1
28 5 27 1
29 7 28 1
30 9 29 1
31 15 30 1
32 17 31 1
33 18 32 1
34 18 33 1
35 18 34 1
36 19 35 1
37 19 36 1
38 19 37 1
39 22 38 1
40 23 39 1
41 24 40 1
42 24 41 1
43 25 42 1
44 25 43 1
45 25 44 1
46 26 45 1
47 26 46 1
48 26 47 1
@<TRIPOS>MOLECULE
FDBD00906
29 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.5052 -1.0118 -1.5758 O.co2 1 UNK -0.5440
2 O1 2.4253 -2.0168 0.7919 O.3 1 UNK -0.3790
3 O2 -2.9655 -1.6842 0.0249 O.co2 1 UNK -0.5440
4 O3 3.8371 -0.0275 -0.6288 O.2 1 UNK -0.2942
5 N 0.0132 0.7419 0.4957 N.4 1 UNK 0.2419
6 N1 -3.7277 0.9375 0.3721 N.4 1 UNK 0.2287
7 C -1.3455 1.0386 0.9363 C.3 1 UNK 0.0177
8 C1 -2.3802 0.6791 -0.1310 C.3 1 UNK 0.0567
9 C2 0.6168 -0.4700 0.8020 C.3 1 UNK 0.0020
10 C3 0.7715 1.6892 -0.1770 C.3 1 UNK -0.0247
11 C4 -2.3342 -0.7888 -0.5207 C.2 1 UNK 0.0946
12 C5 1.8723 -0.8014 0.4686 C.3 1 UNK 0.1525
13 C6 2.0366 1.5103 -0.5793 C.3 1 UNK 0.0488
14 C7 2.6854 0.2039 -0.2788 C.2 1 UNK 0.1718
15 H 1.7735 -2.5511 1.2721 H 1 UNK 0.2106
16 H1 -0.7833 0.5333 -0.1063 H 1 UNK 0.2037
17 H2 -3.8059 1.9165 0.6474 H 1 UNK 0.2003
18 H3 -3.9091 0.3416 1.1798 H 1 UNK 0.2003
19 H4 -4.4086 0.7347 -0.3598 H 1 UNK 0.2003
20 H5 -1.4191 2.0841 1.1518 H 1 UNK 0.0875
21 H6 -1.5483 0.4511 1.8073 H 1 UNK 0.0875
22 H7 -2.1464 1.2810 -0.9842 H 1 UNK 0.0969
23 H8 -0.0051 -1.2202 0.3601 H 1 UNK 0.0844
24 H9 0.7125 -0.3794 1.8639 H 1 UNK 0.0844
25 H10 0.7933 2.5459 0.4637 H 1 UNK 0.0818
26 H11 0.2676 1.7081 -1.1207 H 1 UNK 0.0818
27 H12 1.5973 -1.7406 0.9013 H 1 UNK 0.0727
28 H13 2.6284 2.2734 -0.1185 H 1 UNK 0.0395
29 H14 1.9859 1.5452 -1.6475 H 1 UNK 0.0395
@<TRIPOS>BOND
1 1 11 ar
2 2 12 1
3 3 11 ar
4 4 14 2
5 5 7 1
6 5 9 1
7 5 10 1
8 6 8 1
9 7 8 1
10 8 11 1
11 9 12 1
12 10 13 1
13 12 14 1
14 13 14 1
15 2 15 1
16 5 16 1
17 6 17 1
18 6 18 1
19 6 19 1
20 7 20 1
21 7 21 1
22 8 22 1
23 9 23 1
24 9 24 1
25 10 25 1
26 10 26 1
27 12 27 1
28 13 28 1
29 13 29 1
@<TRIPOS>MOLECULE
FDBD00907
31 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.5901 0.2161 1.5251 O.2 1 UNK -0.2693
2 N -0.5961 0.0315 -0.5933 N.am 1 UNK -0.2804
3 N1 -3.9166 0.9412 0.3790 N.4 1 UNK 0.2272
4 C 0.7864 -0.0010 -0.2930 C.ar 1 UNK 0.0394
5 C1 1.4043 -1.2205 -0.0590 C.ar 1 UNK -0.0290
6 C2 1.5000 1.1870 -0.2377 C.ar 1 UNK -0.0290
7 C3 -2.9995 0.1392 -0.4273 C.3 1 UNK 0.0506
8 C4 -1.6577 0.1400 0.3015 C.2 1 UNK 0.2651
9 C5 2.7670 -1.2525 0.2369 C.ar 1 UNK -0.0571
10 C6 2.8627 1.1549 0.0580 C.ar 1 UNK -0.0571
11 C7 0.6506 -2.5097 -0.1146 C.3 1 UNK -0.0379
12 C8 0.8498 2.5093 -0.4868 C.3 1 UNK -0.0379
13 C9 3.4963 -0.0649 0.2953 C.ar 1 UNK -0.0611
14 C10 -3.5571 -1.2706 -0.5842 C.3 1 UNK -0.0130
15 H -0.8354 -0.0298 -1.5463 H 1 UNK 0.1550
16 H1 -3.5421 1.8842 0.4831 H 1 UNK 0.2002
17 H2 -4.0228 0.5141 1.2992 H 1 UNK 0.2002
18 H3 -4.8253 0.9852 -0.0823 H 1 UNK 0.2002
19 H4 -2.8774 0.5386 -1.4124 H 1 UNK 0.0946
20 H5 3.2357 -2.1550 0.4126 H 1 UNK 0.0621
21 H6 3.4022 2.0336 0.1012 H 1 UNK 0.0621
22 H7 -0.3743 -2.3137 -0.3514 H 1 UNK 0.0278
23 H8 0.7100 -2.9988 0.8352 H 1 UNK 0.0278
24 H9 1.0764 -3.1396 -0.8674 H 1 UNK 0.0278
25 H10 -0.1888 2.3619 -0.6980 H 1 UNK 0.0278
26 H11 1.3194 2.9860 -1.3217 H 1 UNK 0.0278
27 H12 0.9532 3.1267 0.3810 H 1 UNK 0.0278
28 H13 4.5046 -0.0887 0.5141 H 1 UNK 0.0618
29 H14 -3.6952 -1.7091 0.3820 H 1 UNK 0.0289
30 H15 -2.8707 -1.8646 -1.1507 H 1 UNK 0.0289
31 H16 -4.4968 -1.2278 -1.0941 H 1 UNK 0.0289
@<TRIPOS>BOND
1 1 8 2
2 2 4 1
3 2 8 am
4 3 7 1
5 4 5 ar
6 4 6 ar
7 5 9 ar
8 5 11 1
9 6 10 ar
10 6 12 1
11 7 8 1
12 7 14 1
13 9 13 ar
14 10 13 ar
15 2 15 1
16 3 16 1
17 3 17 1
18 3 18 1
19 7 19 1
20 9 20 1
21 10 21 1
22 11 22 1
23 11 23 1
24 11 24 1
25 12 25 1
26 12 26 1
27 12 27 1
28 13 28 1
29 14 29 1
30 14 30 1
31 14 31 1
@<TRIPOS>MOLECULE
FDBD00908
38 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.0155 0.8867 0.9921 S.3 1 UNK -0.0359
2 P -1.5955 0.5578 -0.3105 P.3 1 UNK 0.3914
3 O -2.9784 0.9187 0.4652 O.3 1 UNK -0.3005
4 O1 -1.7661 -1.0266 -0.6326 O.3 1 UNK -0.3005
5 O2 -1.4235 1.3649 -1.5714 O.2 1 UNK -0.2458
6 N 3.9660 0.0784 0.0436 N.4 1 UNK 0.2375
7 C 2.7641 0.5247 0.8634 C.3 1 UNK -0.0211
8 C1 4.0108 0.8629 -1.2598 C.3 1 UNK -0.0418
9 C2 5.2416 0.3336 0.8335 C.3 1 UNK -0.0418
10 C3 3.8479 -1.4077 -0.2628 C.3 1 UNK -0.0418
11 C4 1.4842 0.3547 0.0614 C.3 1 UNK 0.0449
12 C5 -4.2101 0.7223 -0.2081 C.3 1 UNK 0.0549
13 C6 -1.9402 -1.9515 0.4268 C.3 1 UNK 0.0549
14 C7 -5.3439 1.1255 0.7104 C.3 1 UNK -0.0410
15 C8 -2.0725 -3.3443 -0.1513 C.3 1 UNK -0.0410
16 H 2.8804 1.5550 1.1278 H 1 UNK 0.0823
17 H1 2.7032 -0.0765 1.7464 H 1 UNK 0.0823
18 H2 4.0938 1.9077 -1.0445 H 1 UNK 0.0778
19 H3 3.1140 0.6833 -1.8152 H 1 UNK 0.0778
20 H4 4.8560 0.5492 -1.8360 H 1 UNK 0.0778
21 H5 5.3247 1.3784 1.0490 H 1 UNK 0.0778
22 H6 6.0868 0.0200 0.2571 H 1 UNK 0.0778
23 H7 5.2101 -0.2181 1.7498 H 1 UNK 0.0778
24 H8 2.9511 -1.5872 -0.8182 H 1 UNK 0.0778
25 H9 3.8165 -1.9594 0.6535 H 1 UNK 0.0778
26 H10 4.6931 -1.7213 -0.8391 H 1 UNK 0.0778
27 H11 1.5568 0.9395 -0.8317 H 1 UNK 0.0434
28 H12 1.3724 -0.6856 -0.1627 H 1 UNK 0.0434
29 H13 -4.3132 -0.3090 -0.4738 H 1 UNK 0.0562
30 H14 -4.2354 1.3181 -1.0965 H 1 UNK 0.0562
31 H15 -2.8250 -1.7055 0.9759 H 1 UNK 0.0562
32 H16 -1.0966 -1.9115 1.0837 H 1 UNK 0.0562
33 H17 -5.3146 0.5272 1.5970 H 1 UNK 0.0252
34 H18 -6.2781 0.9766 0.2104 H 1 UNK 0.0252
35 H19 -5.2404 2.1576 0.9730 H 1 UNK 0.0252
36 H20 -2.9171 -3.3794 -0.8073 H 1 UNK 0.0252
37 H21 -2.2080 -4.0486 0.6427 H 1 UNK 0.0252
38 H22 -1.1859 -3.5893 -0.6979 H 1 UNK 0.0252
@<TRIPOS>BOND
1 1 2 1
2 1 11 1
3 2 3 1
4 2 4 1
5 2 5 2
6 3 12 1
7 4 13 1
8 6 7 1
9 6 8 1
10 6 9 1
11 6 10 1
12 7 11 1
13 12 14 1
14 13 15 1
15 7 16 1
16 7 17 1
17 8 18 1
18 8 19 1
19 8 20 1
20 9 21 1
21 9 22 1
22 9 23 1
23 10 24 1
24 10 25 1
25 10 26 1
26 11 27 1
27 11 28 1
28 12 29 1
29 12 30 1
30 13 31 1
31 13 32 1
32 14 33 1
33 14 34 1
34 14 35 1
35 15 36 1
36 15 37 1
37 15 38 1
@<TRIPOS>MOLECULE
FDBD00909
47 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.1090 2.1335 0.3523 O.2 1 UNK -0.2753
2 O1 1.3176 3.9240 -0.1306 O.2 1 UNK -0.2739
3 N 1.7936 1.6527 0.0495 N.am 1 UNK -0.2913
4 N1 -0.9548 1.2517 0.4042 N.am 1 UNK -0.2903
5 C 1.3741 0.3889 0.6720 C.3 1 UNK 0.0672
6 C1 -2.8773 -0.1470 -0.2311 C.3 1 UNK 0.0358
7 C2 -0.0667 0.0951 0.2420 C.3 1 UNK 0.0380
8 C3 -3.2112 -0.9955 0.9979 C.3 1 UNK -0.0419
9 C4 -4.1038 0.0516 -1.1244 C.3 1 UNK -0.0419
10 C5 -2.3367 1.1844 0.1985 C.2 1 UNK 0.2191
11 C6 -3.8525 -2.3247 0.6083 C.3 1 UNK -0.0524
12 C7 -4.7433 -1.2800 -1.5089 C.3 1 UNK -0.0524
13 C8 2.2804 -0.7930 0.3756 C.ar 1 UNK -0.0223
14 C9 3.1506 1.7662 -0.4742 C.3 1 UNK 0.0194
15 C10 -0.3595 2.5157 0.8293 C.3 1 UNK 0.0913
16 C11 -5.0762 -2.1204 -0.2799 C.3 1 UNK -0.0530
17 C12 3.4958 0.5747 -1.3555 C.3 1 UNK -0.0115
18 C13 0.9758 2.7770 0.1579 C.2 1 UNK 0.2335
19 C14 3.2918 -0.7084 -0.5980 C.ar 1 UNK -0.0409
20 C15 2.1123 -1.9964 1.0788 C.ar 1 UNK -0.0565
21 C16 4.0844 -1.8286 -0.8822 C.ar 1 UNK -0.0582
22 C17 2.9165 -3.1019 0.8010 C.ar 1 UNK -0.0614
23 C18 3.8982 -3.0196 -0.1825 C.ar 1 UNK -0.0615
24 H 1.4428 0.5189 1.7319 H 1 UNK 0.0566
25 H1 -2.1357 -0.6679 -0.8000 H 1 UNK 0.0394
26 H2 -0.0642 -0.1922 -0.7887 H 1 UNK 0.0486
27 H3 -0.4378 -0.6871 0.8708 H 1 UNK 0.0486
28 H4 -3.8907 -0.4519 1.6205 H 1 UNK 0.0272
29 H5 -2.2992 -1.2044 1.5171 H 1 UNK 0.0272
30 H6 -3.8047 0.5628 -2.0155 H 1 UNK 0.0272
31 H7 -4.8252 0.6230 -0.5785 H 1 UNK 0.0272
32 H8 -4.1511 -2.8397 1.4974 H 1 UNK 0.0265
33 H9 -3.1325 -2.8948 0.0592 H 1 UNK 0.0265
34 H10 -4.0627 -1.8257 -2.1284 H 1 UNK 0.0265
35 H11 -5.6549 -1.0746 -2.0301 H 1 UNK 0.0265
36 H12 3.8391 1.8077 0.3438 H 1 UNK 0.0468
37 H13 3.2153 2.6567 -1.0638 H 1 UNK 0.0468
38 H14 -0.2125 2.4879 1.8888 H 1 UNK 0.0560
39 H15 -1.0272 3.3032 0.5484 H 1 UNK 0.0560
40 H16 -5.8366 -1.6232 0.2853 H 1 UNK 0.0265
41 H17 -5.4132 -3.0802 -0.6117 H 1 UNK 0.0265
42 H18 4.5188 0.6458 -1.6611 H 1 UNK 0.0328
43 H19 2.8568 0.5787 -2.2137 H 1 UNK 0.0328
44 H20 1.3861 -2.0639 1.8090 H 1 UNK 0.0621
45 H21 4.8101 -1.7714 -1.6137 H 1 UNK 0.0620
46 H22 2.7836 -3.9811 1.3248 H 1 UNK 0.0618
47 H23 4.4878 -3.8399 -0.3934 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 10 2
2 2 18 2
3 3 5 1
4 3 14 1
5 3 18 am
6 4 7 1
7 4 10 am
8 4 15 1
9 5 7 1
10 5 13 1
11 6 8 1
12 6 9 1
13 6 10 1
14 8 11 1
15 9 12 1
16 11 16 1
17 12 16 1
18 13 19 ar
19 13 20 ar
20 14 17 1
21 15 18 1
22 17 19 1
23 19 21 ar
24 20 22 ar
25 21 23 ar
26 22 23 ar
27 5 24 1
28 6 25 1
29 7 26 1
30 7 27 1
31 8 28 1
32 8 29 1
33 9 30 1
34 9 31 1
35 11 32 1
36 11 33 1
37 12 34 1
38 12 35 1
39 14 36 1
40 14 37 1
41 15 38 1
42 15 39 1
43 16 40 1
44 16 41 1
45 17 42 1
46 17 43 1
47 20 44 1
48 21 45 1
49 22 46 1
50 23 47 1
@<TRIPOS>MOLECULE
FDBD00910
51 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -2.1109 -2.6635 -0.3503 F 1 UNK -0.2396
2 O 2.8988 -2.2970 -0.2189 O.2 1 UNK -0.2960
3 O1 5.2330 -1.1914 -0.6774 O.co2 1 UNK -0.5489
4 O2 5.6358 0.5750 0.7183 O.co2 1 UNK -0.5489
5 N -3.0806 -0.0884 -0.0133 N.4 1 UNK 0.2470
6 N1 -5.8499 0.5568 0.2392 N.4 1 UNK 0.2345
7 N2 1.5423 1.5161 0.2831 N.4 1 UNK 0.2386
8 C -3.8982 -0.7432 1.0170 C.3 1 UNK 0.0097
9 C1 -3.5809 1.2032 -0.4964 C.3 1 UNK 0.0097
10 C2 -5.3663 -0.7768 0.5936 C.3 1 UNK 0.0077
11 C3 -5.0609 1.1010 -0.8646 C.3 1 UNK 0.0077
12 C4 -1.7056 -0.3487 -0.0262 C.3 1 UNK 0.0165
13 C5 0.5900 0.4821 0.1254 C.3 1 UNK -0.0058
14 C6 -0.7988 0.7042 0.1330 C.3 1 UNK 0.0367
15 C7 1.0295 -0.8505 -0.0506 C.3 1 UNK 0.0641
16 C8 -1.2467 -1.6502 -0.1973 C.3 1 UNK 0.1442
17 C9 0.1209 -1.9057 -0.2101 C.3 1 UNK -0.0017
18 C10 1.0700 2.8864 0.4647 C.3 1 UNK -0.0345
19 C11 2.4852 -1.1540 -0.0691 C.2 1 UNK 0.1554
20 C12 2.8903 1.2068 0.2597 C.3 1 UNK -0.0166
21 C13 3.4169 -0.0124 0.1003 C.3 1 UNK 0.0970
22 C14 0.9126 3.5996 -0.8622 C.3 1 UNK -0.0245
23 C15 4.8738 -0.1493 0.1021 C.2 1 UNK 0.0571
24 H -3.2741 -0.6549 -0.8391 H 1 UNK 0.2042
25 H1 -5.7666 1.1719 1.0486 H 1 UNK 0.2018
26 H2 -6.8262 0.4920 -0.0488 H 1 UNK 0.2018
27 H3 2.3497 2.1212 0.4328 H 1 UNK 0.2037
28 H4 -3.8087 -0.2007 1.9349 H 1 UNK 0.0868
29 H5 -3.5523 -1.7474 1.1469 H 1 UNK 0.0868
30 H6 -3.0225 1.4959 -1.3609 H 1 UNK 0.0868
31 H7 -3.4672 1.9304 0.2802 H 1 UNK 0.0868
32 H8 -5.4694 -1.4212 -0.2543 H 1 UNK 0.0867
33 H9 -5.9462 -1.1374 1.4173 H 1 UNK 0.0867
34 H10 -5.4275 2.0767 -1.1064 H 1 UNK 0.0867
35 H11 -5.1544 0.4414 -1.7020 H 1 UNK 0.0867
36 H12 -0.8240 -0.9550 -0.0264 H 1 UNK 0.0882
37 H13 0.6580 1.5394 0.2751 H 1 UNK 0.0860
38 H14 -1.0270 1.1602 1.0737 H 1 UNK 0.0376
39 H15 -0.9468 1.2739 -0.7605 H 1 UNK 0.0376
40 H16 0.1711 -0.2165 0.0268 H 1 UNK 0.0434
41 H17 -2.2272 -1.2233 -0.1626 H 1 UNK 0.0709
42 H18 0.3132 -2.6017 0.5795 H 1 UNK 0.0304
43 H19 0.3011 -2.2382 -1.2110 H 1 UNK 0.0304
44 H20 1.7762 3.4209 1.0651 H 1 UNK 0.0812
45 H21 0.1133 2.8512 0.9426 H 1 UNK 0.0812
46 H22 3.2742 1.5574 1.1949 H 1 UNK 0.0825
47 H23 3.1603 1.6447 -0.6785 H 1 UNK 0.0825
48 H24 3.9246 -0.9466 -0.0195 H 1 UNK 0.0491
49 H25 1.8602 3.6455 -1.3571 H 1 UNK 0.0281
50 H26 0.5502 4.5920 -0.6929 H 1 UNK 0.0281
51 H27 0.2162 3.0651 -1.4740 H 1 UNK 0.0281
@<TRIPOS>BOND
1 1 16 1
2 2 19 2
3 3 23 ar
4 4 23 ar
5 5 8 1
6 5 9 1
7 5 12 1
8 6 10 1
9 6 11 1
10 7 13 1
11 7 18 1
12 7 20 1
13 8 10 1
14 9 11 1
15 12 14 1
16 12 16 1
17 13 14 1
18 13 15 1
19 15 17 1
20 15 19 1
21 16 17 1
22 18 22 1
23 19 21 1
24 20 21 1
25 21 23 1
26 5 24 1
27 6 25 1
28 6 26 1
29 7 27 1
30 8 28 1
31 8 29 1
32 9 30 1
33 9 31 1
34 10 32 1
35 10 33 1
36 11 34 1
37 11 35 1
38 12 36 1
39 13 37 1
40 14 38 1
41 14 39 1
42 15 40 1
43 16 41 1
44 17 42 1
45 17 43 1
46 18 44 1
47 18 45 1
48 20 46 1
49 20 47 1
50 21 48 1
51 22 49 1
52 22 50 1
53 22 51 1
@<TRIPOS>MOLECULE
FDBD00911
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.8127 -0.5305 1.0470 S.3 1 UNK -0.1275
2 O 2.5412 1.9384 -2.1377 O.2 1 UNK -0.2734
3 O1 5.1164 -1.8059 -0.0667 O.co2 1 UNK -0.5478
4 O2 4.3753 -0.4801 1.6331 O.co2 1 UNK -0.5478
5 O3 -1.1798 2.4440 1.6021 O.2 1 UNK -0.2692
6 O4 -4.1594 -3.4891 0.0834 O.3 1 UNK -0.5068
7 N 2.7863 0.7498 -0.1147 N.am 1 UNK -0.2761
8 N1 -0.1496 1.9689 -0.4201 N.am 1 UNK -0.2968
9 N2 -3.5725 2.8271 0.2755 N.4 1 UNK 0.2307
10 C 1.8063 1.0059 0.9417 C.3 1 UNK 0.1003
11 C1 1.8293 -1.4420 -0.2179 C.3 1 UNK 0.0366
12 C2 3.1210 -0.6204 -0.4284 C.3 1 UNK 0.0807
13 C3 1.2349 2.1188 0.0479 C.3 1 UNK 0.1278
14 C4 2.2954 1.6814 -0.9812 C.2 1 UNK 0.2401
15 C5 2.0775 -2.8717 0.2742 C.3 1 UNK -0.0486
16 C6 1.0045 -1.4983 -1.5148 C.3 1 UNK -0.0486
17 C7 4.2478 -0.9379 0.5072 C.2 1 UNK 0.0635
18 C8 -1.2582 2.1473 0.4110 C.2 1 UNK 0.2665
19 C9 -2.5838 1.9144 -0.3056 C.3 1 UNK 0.0789
20 C10 -3.0064 0.4636 -0.2012 C.ar 1 UNK 0.0093
21 C11 -3.1874 -0.2708 -1.3592 C.ar 1 UNK -0.0493
22 C12 -3.2022 -0.0926 1.0502 C.ar 1 UNK -0.0493
23 C13 -3.5775 -1.6066 -1.2626 C.ar 1 UNK -0.0197
24 C14 -3.5921 -1.4285 1.1467 C.ar 1 UNK -0.0197
25 C15 -3.7798 -2.1854 -0.0097 C.ar 1 UNK 0.1169
26 H -4.2853 -3.9970 -0.6938 H 1 UNK 0.2921
27 H1 -0.3032 1.7317 -1.3632 H 1 UNK 0.1497
28 H2 -3.2444 3.7883 0.1815 H 1 UNK 0.2005
29 H3 -3.6999 2.6063 1.2631 H 1 UNK 0.2005
30 H4 -4.4613 2.7218 -0.2138 H 1 UNK 0.2005
31 H5 2.0070 1.2438 1.9654 H 1 UNK 0.0640
32 H6 3.4434 -0.8295 -1.4270 H 1 UNK 0.0576
33 H7 1.1291 3.1190 0.4129 H 1 UNK 0.0622
34 H8 2.6512 -2.8436 1.1770 H 1 UNK 0.0244
35 H9 2.6147 -3.4178 -0.4729 H 1 UNK 0.0244
36 H10 1.1400 -3.3520 0.4621 H 1 UNK 0.0244
37 H11 0.8255 -0.5039 -1.8671 H 1 UNK 0.0244
38 H12 0.0698 -1.9822 -1.3223 H 1 UNK 0.0244
39 H13 1.5444 -2.0480 -2.2573 H 1 UNK 0.0244
40 H14 -2.4896 2.1184 -1.3518 H 1 UNK 0.1002
41 H15 -3.0358 0.1639 -2.2828 H 1 UNK 0.0623
42 H16 -3.0616 0.4735 1.9015 H 1 UNK 0.0623
43 H17 -3.7164 -2.1667 -2.1182 H 1 UNK 0.0654
44 H18 -3.7417 -1.8567 2.0737 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 10 1
2 1 11 1
3 2 14 2
4 3 17 ar
5 4 17 ar
6 5 18 2
7 6 25 1
8 7 10 1
9 7 12 1
10 7 14 am
11 8 13 1
12 8 18 am
13 9 19 1
14 10 13 1
15 11 12 1
16 11 15 1
17 11 16 1
18 12 17 1
19 13 14 1
20 18 19 1
21 19 20 1
22 20 21 ar
23 20 22 ar
24 21 23 ar
25 22 24 ar
26 23 25 ar
27 24 25 ar
28 6 26 1
29 8 27 1
30 9 28 1
31 9 29 1
32 9 30 1
33 10 31 1
34 12 32 1
35 13 33 1
36 15 34 1
37 15 35 1
38 15 36 1
39 16 37 1
40 16 38 1
41 16 39 1
42 19 40 1
43 21 41 1
44 22 42 1
45 23 43 1
46 24 44 1
@<TRIPOS>MOLECULE
FDBD00912
54 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.5235 -0.6206 -1.1440 S.3 1 UNK -0.1275
2 O -3.1353 2.3591 2.0433 O.2 1 UNK -0.2734
3 O1 -6.7926 0.1641 1.1672 O.co2 1 UNK -0.5478
4 O2 -6.4209 1.6974 -0.4780 O.co2 1 UNK -0.5478
5 O3 0.6661 1.1109 -1.4367 O.2 1 UNK -0.2734
6 O4 3.8777 0.0221 2.1175 O.2 1 UNK -0.2521
7 O5 4.6190 1.1245 -1.9994 O.2 1 UNK -0.2522
8 N -3.7378 1.3741 -0.0151 N.am 1 UNK -0.2761
9 N1 -0.6079 1.1434 0.5019 N.am 1 UNK -0.2999
10 N2 2.8468 0.3202 0.0723 N.am 1 UNK -0.2836
11 N3 5.1547 0.6935 0.2910 N.am 1 UNK -0.2084
12 N4 6.7867 1.3663 -1.1582 N.am 1 UNK -0.2974
13 C -2.6802 1.1981 -1.0146 C.3 1 UNK 0.1003
14 C1 -4.3333 -0.8422 -0.7632 C.3 1 UNK 0.0366
15 C2 -4.6266 0.2661 0.2709 C.3 1 UNK 0.0807
16 C3 -1.7299 1.9062 -0.0393 C.3 1 UNK 0.1277
17 C4 -2.9475 2.0055 0.9013 C.2 1 UNK 0.2401
18 C5 -5.1124 -0.7083 -2.0787 C.3 1 UNK -0.0486
19 C6 -4.5490 -2.2338 -0.1655 C.3 1 UNK -0.0486
20 C7 -6.0221 0.8036 0.2536 C.2 1 UNK 0.0635
21 C8 0.5154 0.8040 -0.2556 C.2 1 UNK 0.2386
22 C9 1.5214 -0.0352 0.5217 C.3 1 UNK 0.1261
23 C10 1.2531 -1.5145 0.3722 C.ar 1 UNK -0.0184
24 C11 3.9461 0.3214 0.9230 C.2 1 UNK 0.3106
25 C12 0.4078 -2.1644 1.2716 C.ar 1 UNK -0.0563
26 C13 1.8503 -2.2305 -0.6654 C.ar 1 UNK -0.0563
27 C14 6.4084 0.6582 1.0286 C.3 1 UNK 0.0409
28 C15 7.4304 1.3143 0.1236 C.3 1 UNK 0.0294
29 C16 5.4165 1.0687 -1.0723 C.2 1 UNK 0.3098
30 C17 0.1598 -3.5301 1.1336 C.ar 1 UNK -0.0614
31 C18 1.6022 -3.5962 -0.8034 C.ar 1 UNK -0.0614
32 C19 0.7570 -4.2460 0.0961 C.ar 1 UNK -0.0617
33 H -0.6451 0.8556 1.4427 H 1 UNK 0.1496
34 H1 2.9766 0.5708 -0.8709 H 1 UNK 0.1513
35 H2 7.2507 1.5848 -1.9985 H 1 UNK 0.1503
36 H3 -2.6666 1.5341 -2.0304 H 1 UNK 0.0640
37 H4 -4.4845 -0.1789 1.2335 H 1 UNK 0.0576
38 H5 -1.1451 2.7451 -0.3543 H 1 UNK 0.0622
39 H6 -4.9553 0.2675 -2.4886 H 1 UNK 0.0244
40 H7 -6.1559 -0.8527 -1.8915 H 1 UNK 0.0244
41 H8 -4.7692 -1.4464 -2.7732 H 1 UNK 0.0244
42 H9 -4.0023 -2.3172 0.7505 H 1 UNK 0.0244
43 H10 -4.2044 -2.9756 -0.8553 H 1 UNK 0.0244
44 H11 -5.5912 -2.3819 0.0264 H 1 UNK 0.0244
45 H12 1.4306 0.1717 1.5676 H 1 UNK 0.0646
46 H13 -0.0341 -1.6347 2.0392 H 1 UNK 0.0621
47 H14 2.4757 -1.7498 -1.3309 H 1 UNK 0.0621
48 H15 6.6898 -0.3524 1.2392 H 1 UNK 0.0486
49 H16 6.3295 1.1628 1.9689 H 1 UNK 0.0486
50 H17 7.6665 2.2989 0.4695 H 1 UNK 0.0478
51 H18 8.3558 0.7778 0.0951 H 1 UNK 0.0478
52 H19 -0.4655 -4.0108 1.7991 H 1 UNK 0.0618
53 H20 2.0440 -4.1259 -1.5710 H 1 UNK 0.0618
54 H21 0.5735 -5.2564 -0.0060 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 13 1
2 1 14 1
3 2 17 2
4 3 20 ar
5 4 20 ar
6 5 21 2
7 6 24 2
8 7 29 2
9 8 13 1
10 8 15 1
11 8 17 am
12 9 16 1
13 9 21 am
14 10 22 1
15 10 24 am
16 11 24 am
17 11 27 1
18 11 29 am
19 12 28 1
20 12 29 am
21 13 16 1
22 14 15 1
23 14 18 1
24 14 19 1
25 15 20 1
26 16 17 1
27 21 22 1
28 22 23 1
29 23 25 ar
30 23 26 ar
31 25 30 ar
32 26 31 ar
33 27 28 1
34 30 32 ar
35 31 32 ar
36 9 33 1
37 10 34 1
38 12 35 1
39 13 36 1
40 15 37 1
41 16 38 1
42 18 39 1
43 18 40 1
44 18 41 1
45 19 42 1
46 19 43 1
47 19 44 1
48 22 45 1
49 25 46 1
50 26 47 1
51 27 48 1
52 27 49 1
53 28 50 1
54 28 51 1
55 30 52 1
56 31 53 1
57 32 54 1
@<TRIPOS>MOLECULE
FDBD00913
58 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.5726 -0.3106 1.1643 O.3 1 UNK -0.3730
2 O1 -0.1076 0.6048 1.3569 O.3 1 UNK -0.4495
3 O2 -1.6706 0.1163 2.9786 O.2 1 UNK -0.2471
4 N 4.7279 0.1795 -0.4583 N.4 1 UNK 0.2437
5 C -1.8230 -1.2976 -0.1049 C.3 1 UNK 0.0026
6 C1 -2.7980 -1.6560 -1.2344 C.3 1 UNK -0.0467
7 C2 -1.6784 -2.4634 0.8826 C.3 1 UNK -0.0467
8 C3 -2.2773 -0.0312 0.6184 C.3 1 UNK 0.1902
9 C4 -2.3941 -2.9492 -1.9387 C.3 1 UNK -0.0527
10 C5 -1.2761 -3.7552 0.1747 C.3 1 UNK -0.0527
11 C6 -2.2428 -4.1035 -0.9529 C.3 1 UNK -0.0530
12 C7 -2.4263 1.2244 -0.2360 C.ar 1 UNK -0.0051
13 C8 -1.3432 0.2276 1.8032 C.2 1 UNK 0.3449
14 C9 -3.4361 2.1134 0.0623 C.ar 1 UNK -0.0553
15 C10 -1.5463 1.4263 -1.2769 C.ar 1 UNK -0.0553
16 C11 -3.5724 3.2609 -0.7190 C.ar 1 UNK -0.0614
17 C12 -1.6824 2.5738 -2.0580 C.ar 1 UNK -0.0614
18 C13 -2.6954 3.4910 -1.7792 C.ar 1 UNK -0.0617
19 C14 0.8580 0.8850 2.3751 C.3 1 UNK 0.1531
20 C15 2.1991 0.5755 1.8811 C.1 1 UNK -0.0562
21 C16 4.6484 0.0135 0.9874 C.3 1 UNK 0.0310
22 C17 3.7824 -0.7120 -1.1330 C.3 1 UNK -0.0339
23 C18 6.0900 -0.0733 -0.9327 C.3 1 UNK -0.0339
24 C19 3.3014 0.3228 1.4763 C.1 1 UNK -0.0495
25 C20 3.8552 -0.5490 -2.6418 C.3 1 UNK -0.0244
26 C21 7.0803 0.8863 -0.2950 C.3 1 UNK -0.0244
27 H -4.1977 -0.4812 0.4425 H 1 UNK 0.2113
28 H1 4.4804 1.1435 -0.6814 H 1 UNK 0.2043
29 H2 -0.8639 -1.1099 -0.5406 H 1 UNK 0.0337
30 H3 -2.8082 -0.8601 -1.9495 H 1 UNK 0.0269
31 H4 -3.7680 -1.7981 -0.8057 H 1 UNK 0.0269
32 H5 -2.6143 -2.6164 1.3783 H 1 UNK 0.0269
33 H6 -0.9099 -2.2136 1.5840 H 1 UNK 0.0269
34 H7 -1.4606 -2.7951 -2.4385 H 1 UNK 0.0265
35 H8 -3.1643 -3.2043 -2.6362 H 1 UNK 0.0265
36 H9 -1.2711 -4.5540 0.8866 H 1 UNK 0.0265
37 H10 -0.3040 -3.6148 -0.2499 H 1 UNK 0.0265
38 H11 -1.8724 -4.9605 -1.4757 H 1 UNK 0.0265
39 H12 -3.2015 -4.3039 -0.5222 H 1 UNK 0.0265
40 H13 -4.0794 1.9336 0.8490 H 1 UNK 0.0621
41 H14 -0.8003 0.7412 -1.4749 H 1 UNK 0.0621
42 H15 -4.3220 3.9396 -0.5127 H 1 UNK 0.0618
43 H16 -1.0335 2.7442 -2.8422 H 1 UNK 0.0618
44 H17 -2.7962 4.3400 -2.3572 H 1 UNK 0.0618
45 H18 0.6496 0.2865 3.2373 H 1 UNK 0.0838
46 H19 0.8070 1.9214 2.6363 H 1 UNK 0.0838
47 H20 5.3505 0.6720 1.4547 H 1 UNK 0.0959
48 H21 4.8738 -1.0046 1.2275 H 1 UNK 0.0959
49 H22 2.7904 -0.4819 -0.8045 H 1 UNK 0.0812
50 H23 4.0357 -1.7224 -0.8886 H 1 UNK 0.0812
51 H24 6.1183 0.0508 -1.9951 H 1 UNK 0.0812
52 H25 6.3633 -1.0718 -0.6623 H 1 UNK 0.0812
53 H26 3.6043 0.4575 -2.9043 H 1 UNK 0.0281
54 H27 3.1650 -1.2215 -3.1069 H 1 UNK 0.0281
55 H28 4.8475 -0.7682 -2.9768 H 1 UNK 0.0281
56 H29 6.8214 1.8913 -0.5555 H 1 UNK 0.0281
57 H30 8.0663 0.6688 -0.6491 H 1 UNK 0.0281
58 H31 7.0506 0.7747 0.7687 H 1 UNK 0.0281
@<TRIPOS>BOND
1 1 8 1
2 2 13 1
3 2 19 1
4 3 13 2
5 4 21 1
6 4 22 1
7 4 23 1
8 5 6 1
9 5 7 1
10 5 8 1
11 6 9 1
12 7 10 1
13 8 12 1
14 8 13 1
15 9 11 1
16 10 11 1
17 12 14 ar
18 12 15 ar
19 14 16 ar
20 15 17 ar
21 16 18 ar
22 17 18 ar
23 19 20 1
24 20 24 3
25 21 24 1
26 22 25 1
27 23 26 1
28 1 27 1
29 4 28 1
30 5 29 1
31 6 30 1
32 6 31 1
33 7 32 1
34 7 33 1
35 9 34 1
36 9 35 1
37 10 36 1
38 10 37 1
39 11 38 1
40 11 39 1
41 14 40 1
42 15 41 1
43 16 42 1
44 17 43 1
45 18 44 1
46 19 45 1
47 19 46 1
48 21 47 1
49 21 48 1
50 22 49 1
51 22 50 1
52 23 51 1
53 23 52 1
54 25 53 1
55 25 54 1
56 25 55 1
57 26 56 1
58 26 57 1
59 26 58 1
@<TRIPOS>MOLECULE
FDBD00914
60 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.0107 0.9037 2.1142 S.3 1 UNK -0.0857
2 O 7.2964 -0.5289 1.1421 O.3 1 UNK -0.3898
3 O1 2.0162 4.4589 -0.6457 O.2 1 UNK -0.2924
4 N 1.0958 -1.7767 -0.0451 N.4 1 UNK 0.2427
5 N1 3.9837 -1.7523 0.0895 N.4 1 UNK 0.2443
6 N2 -1.9774 -0.1138 -0.6358 N.pl3 1 UNK -0.2981
7 C 1.9131 -2.4193 -1.0817 C.3 1 UNK 0.0094
8 C1 1.7990 -1.7896 1.2434 C.3 1 UNK 0.0094
9 C2 3.2806 -1.7374 -1.1990 C.3 1 UNK 0.0095
10 C3 3.1671 -1.1089 1.1260 C.3 1 UNK 0.0095
11 C4 -0.2069 -2.4297 0.0679 C.3 1 UNK -0.0300
12 C5 -1.0216 -2.3096 -1.2238 C.3 1 UNK 0.0036
13 C6 5.2873 -1.1011 -0.0229 C.3 1 UNK -0.0078
14 C7 -1.2808 -0.8745 -1.6812 C.3 1 UNK 0.0221
15 C8 6.0311 -1.1567 1.3019 C.3 1 UNK 0.0841
16 C9 -1.3262 1.0357 -0.1212 C.ar 1 UNK 0.0485
17 C10 -3.2755 -0.5490 -0.2672 C.ar 1 UNK 0.0479
18 C11 -1.7203 1.6054 1.1056 C.ar 1 UNK 0.0341
19 C12 -3.8629 -0.1364 0.9452 C.ar 1 UNK 0.0341
20 C13 -0.2847 1.6820 -0.8224 C.ar 1 UNK -0.0288
21 C14 -4.0514 -1.3802 -1.1047 C.ar 1 UNK -0.0393
22 C15 -1.0758 2.7500 1.6079 C.ar 1 UNK -0.0455
23 C16 0.3493 2.8220 -0.3209 C.ar 1 UNK 0.0189
24 C17 -5.1536 -0.5652 1.3025 C.ar 1 UNK -0.0462
25 C18 -0.0446 3.3547 0.8971 C.ar 1 UNK -0.0501
26 C19 -5.3358 -1.7993 -0.7471 C.ar 1 UNK -0.0599
27 C20 -5.8861 -1.3942 0.4593 C.ar 1 UNK -0.0606
28 C21 1.4280 3.4453 -1.0717 C.2 1 UNK 0.1602
29 C22 1.8665 2.8652 -2.4119 C.3 1 UNK -0.0014
30 H 7.7804 -0.5585 1.9822 H 1 UNK 0.2096
31 H1 0.9388 -0.8059 -0.3157 H 1 UNK 0.2038
32 H2 4.1394 -2.7235 0.3596 H 1 UNK 0.2038
33 H3 1.4054 -2.3506 -2.0211 H 1 UNK 0.0868
34 H4 2.0634 -3.4440 -0.8129 H 1 UNK 0.0868
35 H5 1.9377 -2.8032 1.5568 H 1 UNK 0.0868
36 H6 1.2109 -1.2544 1.9594 H 1 UNK 0.0868
37 H7 3.8699 -2.2562 -1.9260 H 1 UNK 0.0868
38 H8 3.1319 -0.7204 -1.4964 H 1 UNK 0.0868
39 H9 3.0257 -0.0792 0.8719 H 1 UNK 0.0868
40 H10 3.6742 -1.1954 2.0642 H 1 UNK 0.0868
41 H11 -0.7545 -1.9730 0.8657 H 1 UNK 0.0815
42 H12 -0.0406 -3.4693 0.2589 H 1 UNK 0.0815
43 H13 -1.9669 -2.7861 -1.0677 H 1 UNK 0.0332
44 H14 -0.4402 -2.7729 -1.9933 H 1 UNK 0.0332
45 H15 5.1461 -0.0784 -0.3039 H 1 UNK 0.0837
46 H16 5.8651 -1.6130 -0.7639 H 1 UNK 0.0837
47 H17 -0.3461 -0.4004 -1.8967 H 1 UNK 0.0470
48 H18 -1.8957 -0.8984 -2.5565 H 1 UNK 0.0470
49 H19 5.4673 -0.6439 2.0529 H 1 UNK 0.0610
50 H20 6.1652 -2.1750 1.6017 H 1 UNK 0.0610
51 H21 0.0174 1.3010 -1.7327 H 1 UNK 0.0643
52 H22 -3.6581 -1.6874 -2.0080 H 1 UNK 0.0636
53 H23 -1.3713 3.1457 2.5141 H 1 UNK 0.0629
54 H24 -5.5619 -0.2614 2.2003 H 1 UNK 0.0629
55 H25 0.4239 4.1937 1.2734 H 1 UNK 0.0625
56 H26 -5.8745 -2.4102 -1.3809 H 1 UNK 0.0618
57 H27 -6.8322 -1.7054 0.7297 H 1 UNK 0.0618
58 H28 2.6659 3.4539 -2.8109 H 1 UNK 0.0309
59 H29 1.0411 2.8765 -3.0926 H 1 UNK 0.0309
60 H30 2.2002 1.8582 -2.2726 H 1 UNK 0.0309
@<TRIPOS>BOND
1 1 18 1
2 1 19 1
3 2 15 1
4 3 28 2
5 4 7 1
6 4 8 1
7 4 11 1
8 5 9 1
9 5 10 1
10 5 13 1
11 6 14 1
12 6 16 1
13 6 17 1
14 7 9 1
15 8 10 1
16 11 12 1
17 12 14 1
18 13 15 1
19 16 18 ar
20 16 20 ar
21 17 19 ar
22 17 21 ar
23 18 22 ar
24 19 24 ar
25 20 23 ar
26 21 26 ar
27 22 25 ar
28 23 25 ar
29 23 28 1
30 24 27 ar
31 26 27 ar
32 28 29 1
33 2 30 1
34 4 31 1
35 5 32 1
36 7 33 1
37 7 34 1
38 8 35 1
39 8 36 1
40 9 37 1
41 9 38 1
42 10 39 1
43 10 40 1
44 11 41 1
45 11 42 1
46 12 43 1
47 12 44 1
48 13 45 1
49 13 46 1
50 14 47 1
51 14 48 1
52 15 49 1
53 15 50 1
54 20 51 1
55 21 52 1
56 22 53 1
57 24 54 1
58 25 55 1
59 26 56 1
60 27 57 1
61 29 58 1
62 29 59 1
63 29 60 1
@<TRIPOS>MOLECULE
FDBD00915
33 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.9777 0.7590 -1.9523 O.3 1 UNK -0.3819
2 O1 3.9085 1.4883 0.8978 O.3 1 UNK -0.5033
3 O2 4.4916 -1.1712 0.3411 O.3 1 UNK -0.5033
4 N -3.0898 0.5721 -0.0048 N.4 1 UNK 0.2308
5 C -0.7058 0.8367 -0.5536 C.3 1 UNK 0.1198
6 C1 -1.7554 0.0459 0.2368 C.3 1 UNK -0.0026
7 C2 -4.0891 -0.1848 0.7478 C.3 1 UNK -0.0283
8 C3 0.6886 0.3013 -0.3126 C.ar 1 UNK -0.0104
9 C4 -4.0595 -1.6543 0.3372 C.3 1 UNK -0.0219
10 C5 -5.4688 0.4220 0.5128 C.3 1 UNK -0.0219
11 C6 1.6617 1.1506 0.1853 C.ar 1 UNK -0.0107
12 C7 0.9613 -1.0258 -0.5958 C.ar 1 UNK -0.0523
13 C8 2.9474 0.6572 0.4070 C.ar 1 UNK 0.1586
14 C9 2.2469 -1.5192 -0.3742 C.ar 1 UNK -0.0162
15 C10 3.2399 -0.6777 0.1274 C.ar 1 UNK 0.1582
16 H -1.8693 1.0985 -2.1277 H 1 UNK 0.2105
17 H1 3.7036 2.3837 1.0829 H 1 UNK 0.2923
18 H2 5.1643 -0.6125 0.6778 H 1 UNK 0.2923
19 H3 -3.3003 0.5062 -1.0007 H 1 UNK 0.2017
20 H4 -3.1182 1.5451 0.2998 H 1 UNK 0.2017
21 H5 -0.7570 1.8515 -0.2181 H 1 UNK 0.0698
22 H6 -1.7229 -0.9799 -0.0660 H 1 UNK 0.0843
23 H7 -1.5363 0.1338 1.2804 H 1 UNK 0.0843
24 H8 -3.8645 -0.1319 1.7926 H 1 UNK 0.0845
25 H9 -4.2813 -1.7376 -0.7062 H 1 UNK 0.0284
26 H10 -4.7889 -2.1970 0.9014 H 1 UNK 0.0284
27 H11 -3.0875 -2.0586 0.5286 H 1 UNK 0.0284
28 H12 -5.7061 0.3754 -0.5295 H 1 UNK 0.0284
29 H13 -5.4687 1.4429 0.8333 H 1 UNK 0.0284
30 H14 -6.1993 -0.1266 1.0698 H 1 UNK 0.0284
31 H15 1.4386 2.1372 0.3901 H 1 UNK 0.0659
32 H16 0.2220 -1.6430 -0.9666 H 1 UNK 0.0622
33 H17 2.4635 -2.5067 -0.5813 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 5 1
2 2 13 1
3 3 15 1
4 4 6 1
5 4 7 1
6 5 6 1
7 5 8 1
8 7 9 1
9 7 10 1
10 8 11 ar
11 8 12 ar
12 11 13 ar
13 12 14 ar
14 13 15 ar
15 14 15 ar
16 1 16 1
17 2 17 1
18 3 18 1
19 4 19 1
20 4 20 1
21 5 21 1
22 6 22 1
23 6 23 1
24 7 24 1
25 9 25 1
26 9 26 1
27 9 27 1
28 10 28 1
29 10 29 1
30 10 30 1
31 11 31 1
32 12 32 1
33 14 33 1
@<TRIPOS>MOLECULE
FDBD00916
42 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.3636 3.0246 0.2970 O.3 1 UNK -0.3798
2 O1 3.7267 0.6738 0.6109 O.2 1 UNK -0.2761
3 N -2.0703 -2.3711 -0.3715 N.4 1 UNK 0.2296
4 N1 2.3445 -0.6100 -0.7547 N.am 1 UNK -0.3155
5 C -0.1101 -1.7944 0.4955 C.3 1 UNK 0.0086
6 C1 -0.8590 -0.6075 0.2605 C.3 1 UNK 0.0120
7 C2 1.2503 -1.8778 1.0635 C.3 1 UNK -0.0293
8 C3 -2.0848 -0.9972 -0.2836 C.3 1 UNK -0.0192
9 C4 -0.8813 -2.8618 0.0970 C.3 1 UNK -0.0300
10 C5 2.3739 -1.8247 0.0151 C.3 1 UNK 0.0120
11 C6 -0.6110 0.7654 0.4590 C.3 1 UNK -0.0182
12 C7 -3.0788 -0.0792 -0.6406 C.3 1 UNK -0.0071
13 C8 -1.5962 1.6950 0.1067 C.3 1 UNK 0.0590
14 C9 -2.8103 1.2770 -0.4346 C.3 1 UNK -0.0215
15 C10 3.0269 0.5423 -0.3899 C.2 1 UNK 0.2099
16 C11 2.8456 1.6577 -1.3843 C.3 1 UNK 0.0121
17 C12 -0.1024 3.3879 0.8542 C.3 1 UNK 0.0368
18 H -2.1884 -2.6477 -1.3461 H 1 UNK 0.2016
19 H1 -2.8318 -2.7489 0.1922 H 1 UNK 0.2016
20 H2 1.8129 -0.5952 -1.5832 H 1 UNK 0.1487
21 H3 0.8751 -1.8051 0.9129 H 1 UNK 0.0358
22 H4 -0.0731 0.0147 0.6349 H 1 UNK 0.0361
23 H5 1.3345 -2.8000 1.5995 H 1 UNK 0.0285
24 H6 1.3747 -1.0209 1.6921 H 1 UNK 0.0285
25 H7 -3.0297 -0.6634 -0.6587 H 1 UNK 0.0853
26 H8 -0.3804 -3.4025 -0.6787 H 1 UNK 0.0817
27 H9 -1.0504 -3.5263 0.9184 H 1 UNK 0.0817
28 H10 3.3165 -1.8913 0.5171 H 1 UNK 0.0462
29 H11 2.2318 -2.6433 -0.6591 H 1 UNK 0.0462
30 H12 0.2651 1.0095 -0.1047 H 1 UNK 0.0295
31 H13 -0.5403 0.8601 1.5225 H 1 UNK 0.0295
32 H14 -3.9556 -0.3213 -0.0771 H 1 UNK 0.0321
33 H15 -3.1735 -0.1797 -1.7017 H 1 UNK 0.0321
34 H16 -1.8868 0.6971 -0.1477 H 1 UNK 0.0596
35 H17 -3.5758 1.6429 0.2173 H 1 UNK 0.0292
36 H18 -2.7678 1.6621 -1.4320 H 1 UNK 0.0292
37 H19 3.3897 2.5190 -1.0572 H 1 UNK 0.0322
38 H20 1.8065 1.9006 -1.4623 H 1 UNK 0.0322
39 H21 3.2118 1.3463 -2.3402 H 1 UNK 0.0322
40 H22 -0.0484 4.4522 0.9508 H 1 UNK 0.0524
41 H23 0.6827 3.0478 0.2117 H 1 UNK 0.0524
42 H24 0.0050 2.9364 1.8183 H 1 UNK 0.0524
@<TRIPOS>BOND
1 1 13 1
2 1 17 1
3 2 15 2
4 3 8 1
5 3 9 1
6 4 10 1
7 4 15 am
8 5 6 1
9 5 7 1
10 5 9 1
11 6 8 1
12 6 11 1
13 7 10 1
14 8 12 1
15 11 13 1
16 12 14 1
17 13 14 1
18 15 16 1
19 3 18 1
20 3 19 1
21 4 20 1
22 5 21 1
23 6 22 1
24 7 23 1
25 7 24 1
26 8 25 1
27 9 26 1
28 9 27 1
29 10 28 1
30 10 29 1
31 11 30 1
32 11 31 1
33 12 32 1
34 12 33 1
35 13 34 1
36 14 35 1
37 14 36 1
38 16 37 1
39 16 38 1
40 16 39 1
41 17 40 1
42 17 41 1
43 17 42 1
@<TRIPOS>MOLECULE
FDBD00917
50 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.5350 -1.6757 -0.7698 S.3 1 UNK -0.1308
2 S1 -4.6122 -0.3625 -1.7455 S.2 1 UNK -0.0758
3 S2 6.1284 -2.4803 1.2275 S.2 1 UNK -0.0604
4 O -0.7839 2.6105 0.4588 O.2 1 UNK -0.2731
5 O1 -3.1815 1.6758 0.5323 O.co2 1 UNK -0.5433
6 O2 -3.6894 -0.0467 1.9484 O.co2 1 UNK -0.5433
7 O3 3.4430 1.1997 -2.1128 O.2 1 UNK -0.2683
8 O4 4.2483 3.0957 0.2203 O.2 1 UNK -0.3964
9 N -1.0595 0.3947 -0.3029 N.am 1 UNK -0.2531
10 N1 1.9466 1.0091 -0.3143 N.am 1 UNK -0.2963
11 N2 4.8650 1.9001 0.6144 N.2 1 UNK -0.0779
12 N3 4.2411 -1.5958 -0.3017 N.ar 1 UNK -0.2233
13 N4 -5.9624 1.3213 -0.3229 N.ar 1 UNK -0.2520
14 N5 4.5236 -3.9431 -0.3090 N.pl3 1 UNK -0.3375
15 C -0.1573 -0.1027 -1.3260 C.3 1 UNK 0.1041
16 C1 0.6936 1.1562 -1.0527 C.3 1 UNK 0.1286
17 C2 -0.4990 1.6166 -0.1674 C.2 1 UNK 0.2438
18 C3 -2.0927 -0.3251 0.2097 C.2 1 UNK 0.0638
19 C4 -1.0989 -2.4882 -0.6838 C.3 1 UNK 0.0224
20 C5 -2.1752 -1.6648 0.0214 C.2 1 UNK -0.0143
21 C6 -3.0788 0.4209 1.0101 C.2 1 UNK 0.0862
22 C7 3.1866 1.0474 -0.9292 C.2 1 UNK 0.2684
23 C8 -3.2763 -2.4922 0.4777 C.2 1 UNK -0.0549
24 C9 4.3287 0.8682 0.0357 C.2 1 UNK 0.1897
25 C10 -4.5479 -2.0967 0.4074 C.2 1 UNK -0.0459
26 C11 -4.9898 -0.7982 -0.1303 C.ar 1 UNK 0.0346
27 C12 4.8240 -0.5062 0.3156 C.ar 1 UNK 0.1067
28 C13 -5.7073 0.2170 0.4668 C.ar 1 UNK 0.0525
29 C14 5.8616 -0.7869 1.1797 C.ar 1 UNK 0.0067
30 C15 -6.2198 0.2282 1.8536 C.3 1 UNK -0.0213
31 C16 4.8480 -2.6890 0.1042 C.ar 1 UNK 0.1562
32 C17 -5.4322 1.1263 -1.5099 C.ar 1 UNK 0.0655
33 C18 4.8909 4.1664 0.8948 C.3 1 UNK 0.1072
34 H 1.9072 0.8773 0.6605 H 1 UNK 0.1499
35 H1 5.0210 -4.7193 0.0365 H 1 UNK 0.1442
36 H2 3.7913 -4.0750 -0.9537 H 1 UNK 0.1442
37 H3 -0.4225 -0.3460 -2.3337 H 1 UNK 0.0644
38 H4 1.1101 1.7164 -1.8636 H 1 UNK 0.0622
39 H5 -0.9859 -3.4128 -0.1572 H 1 UNK 0.0426
40 H6 -1.4279 -2.6214 -1.6932 H 1 UNK 0.0426
41 H7 -3.0673 -3.4228 0.8719 H 1 UNK 0.0621
42 H8 -5.2724 -2.7450 0.7535 H 1 UNK 0.0629
43 H9 6.3958 -0.0852 1.7156 H 1 UNK 0.0716
44 H10 -6.7378 1.1467 2.0350 H 1 UNK 0.0293
45 H11 -5.4013 0.1393 2.5370 H 1 UNK 0.0293
46 H12 -6.8912 -0.5933 1.9924 H 1 UNK 0.0293
47 H13 -5.5053 1.8311 -2.2602 H 1 UNK 0.0907
48 H14 4.4362 5.0919 0.6093 H 1 UNK 0.0687
49 H15 5.9280 4.1824 0.6319 H 1 UNK 0.0687
50 H16 4.7930 4.0321 1.9518 H 1 UNK 0.0687
@<TRIPOS>BOND
1 1 15 1
2 1 19 1
3 2 26 ar
4 2 32 ar
5 3 29 ar
6 3 31 ar
7 4 17 2
8 5 21 ar
9 6 21 ar
10 7 22 2
11 8 11 1
12 8 33 1
13 9 15 1
14 9 17 am
15 9 18 1
16 10 16 1
17 10 22 am
18 11 24 2
19 12 27 ar
20 12 31 ar
21 13 28 ar
22 13 32 ar
23 14 31 1
24 15 16 1
25 16 17 1
26 18 20 2
27 18 21 1
28 19 20 1
29 20 23 1
30 22 24 1
31 23 25 2
32 24 27 1
33 25 26 1
34 26 28 ar
35 27 29 ar
36 28 30 1
37 10 34 1
38 14 35 1
39 14 36 1
40 15 37 1
41 16 38 1
42 19 39 1
43 19 40 1
44 23 41 1
45 25 42 1
46 29 43 1
47 30 44 1
48 30 45 1
49 30 46 1
50 32 47 1
51 33 48 1
52 33 49 1
53 33 50 1
@<TRIPOS>MOLECULE
FDBD00918
58 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -4.0331 0.0044 -0.7568 S.O2 1 UNK 0.0756
2 O -1.6382 -1.6511 -1.8388 O.2 1 UNK -0.2512
3 O1 -4.0561 -0.1147 -2.2019 O.2 1 UNK -0.1499
4 O2 -5.2662 0.1754 -0.0133 O.2 1 UNK -0.1499
5 O3 1.5758 1.5851 2.1877 O.2 1 UNK -0.2685
6 N -1.5384 -2.9908 0.0423 N.am 1 UNK -0.2953
7 N1 -3.1521 -1.3025 -0.0948 N.am 1 UNK -0.1693
8 N2 1.6394 3.3603 0.6960 N.am 1 UNK -0.3097
9 N3 3.2639 1.8965 -0.8895 N.ar 1 UNK -0.2471
10 N4 4.0543 -0.7117 -0.2267 N.ar 1 UNK -0.2564
11 C -0.4238 -3.8089 -0.3813 C.3 1 UNK 0.0246
12 C1 -0.5431 -5.2326 0.1731 C.3 1 UNK -0.0345
13 C2 0.9110 -3.1687 0.0146 C.3 1 UNK -0.0345
14 C3 -0.2827 -5.2980 1.6780 C.3 1 UNK -0.0514
15 C4 1.1691 -3.2375 1.5198 C.3 1 UNK -0.0514
16 C5 1.0558 -4.6652 2.0459 C.3 1 UNK -0.0529
17 C6 -2.0573 -1.9701 -0.7302 C.2 1 UNK 0.3191
18 C7 -2.9880 1.3656 -0.3335 C.ar 1 UNK 0.1086
19 C8 -1.3398 3.5155 0.3326 C.ar 1 UNK -0.0458
20 C9 -3.1684 2.0337 0.8775 C.ar 1 UNK -0.0348
21 C10 -1.9835 1.7724 -1.2117 C.ar 1 UNK -0.0348
22 C11 -0.4576 4.6639 0.6890 C.3 1 UNK -0.0120
23 C12 -2.3443 3.1085 1.2107 C.ar 1 UNK -0.0567
24 C13 -1.1594 2.8473 -0.8785 C.ar 1 UNK -0.0567
25 C14 0.8052 4.2522 1.4557 C.3 1 UNK 0.0159
26 C15 1.9606 2.0805 1.1318 C.2 1 UNK 0.2639
27 C16 2.8547 1.2933 0.2441 C.ar 1 UNK 0.1433
28 C17 3.2431 0.0123 0.5697 C.ar 1 UNK 0.0583
29 C18 4.4632 -0.1086 -1.3605 C.ar 1 UNK 0.0563
30 C19 4.0751 1.1725 -1.6861 C.ar 1 UNK 0.0494
31 C20 5.3607 -0.8789 -2.2651 C.3 1 UNK -0.0209
32 H -1.9456 -3.1693 0.9207 H 1 UNK 0.1506
33 H1 -3.4199 -1.6222 0.7970 H 1 UNK 0.1781
34 H2 1.9973 3.6689 -0.1676 H 1 UNK 0.1491
35 H3 -0.4500 -3.8726 -1.4491 H 1 UNK 0.0499
36 H4 0.1691 -5.8560 -0.3259 H 1 UNK 0.0283
37 H5 -1.5454 -5.5656 0.0016 H 1 UNK 0.0283
38 H6 0.9014 -2.1417 -0.2854 H 1 UNK 0.0283
39 H7 1.6910 -3.7139 -0.4745 H 1 UNK 0.0283
40 H8 -0.2780 -6.3230 1.9851 H 1 UNK 0.0266
41 H9 -1.0577 -4.7529 2.1751 H 1 UNK 0.0266
42 H10 0.4513 -2.6242 2.0233 H 1 UNK 0.0266
43 H11 2.1647 -2.8916 1.7042 H 1 UNK 0.0266
44 H12 1.8446 -5.2533 1.6253 H 1 UNK 0.0265
45 H13 1.1277 -4.6339 3.1130 H 1 UNK 0.0265
46 H14 -3.9117 1.7327 1.5271 H 1 UNK 0.0637
47 H15 -1.8501 1.2782 -2.1078 H 1 UNK 0.0637
48 H16 -1.0164 5.3438 1.2976 H 1 UNK 0.0328
49 H17 -0.1363 5.1099 -0.2290 H 1 UNK 0.0328
50 H18 -2.4777 3.6026 2.1068 H 1 UNK 0.0621
51 H19 -0.4161 3.1483 -1.5281 H 1 UNK 0.0621
52 H20 1.3670 5.1320 1.6909 H 1 UNK 0.0465
53 H21 0.4967 3.7368 2.3412 H 1 UNK 0.0465
54 H22 2.9027 -0.4055 1.4498 H 1 UNK 0.0853
55 H23 4.4156 1.5903 -2.5662 H 1 UNK 0.0848
56 H24 5.5475 -1.8448 -1.8443 H 1 UNK 0.0293
57 H25 6.2864 -0.3548 -2.3800 H 1 UNK 0.0293
58 H26 4.8931 -0.9906 -3.2210 H 1 UNK 0.0293
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 7 1
4 1 18 1
5 2 17 2
6 5 26 2
7 6 11 1
8 6 17 am
9 7 17 am
10 8 25 1
11 8 26 am
12 9 27 ar
13 9 30 ar
14 10 28 ar
15 10 29 ar
16 11 12 1
17 11 13 1
18 12 14 1
19 13 15 1
20 14 16 1
21 15 16 1
22 18 20 ar
23 18 21 ar
24 19 22 1
25 19 23 ar
26 19 24 ar
27 20 23 ar
28 21 24 ar
29 22 25 1
30 26 27 1
31 27 28 ar
32 29 30 ar
33 29 31 1
34 6 32 1
35 7 33 1
36 8 34 1
37 11 35 1
38 12 36 1
39 12 37 1
40 13 38 1
41 13 39 1
42 14 40 1
43 14 41 1
44 15 42 1
45 15 43 1
46 16 44 1
47 16 45 1
48 20 46 1
49 21 47 1
50 22 48 1
51 22 49 1
52 23 50 1
53 24 51 1
54 25 52 1
55 25 53 1
56 28 54 1
57 30 55 1
58 31 56 1
59 31 57 1
60 31 58 1
@<TRIPOS>MOLECULE
FDBD00919
33 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.3382 0.2449 -2.1583 Cl 1 UNK -0.0829
2 O 1.3758 4.3718 -0.0107 O.2 1 UNK -0.2734
3 O1 -4.5990 -1.7344 -0.3276 O.2 1 UNK -0.3961
4 O2 -2.9543 -2.7447 0.7179 O.2 1 UNK -0.1300
5 N -0.3114 2.9033 -0.5001 N.am 1 UNK -0.2834
6 N1 1.6649 1.3410 1.1652 N.2 1 UNK -0.2733
7 N2 -3.4285 -1.7462 0.1242 N.4 1 UNK 0.0060
8 C -0.4830 0.5350 0.2508 C.ar 1 UNK 0.0239
9 C1 -1.0141 1.6901 -0.3464 C.ar 1 UNK 0.0428
10 C2 0.9649 0.4155 0.6029 C.2 1 UNK 0.0765
11 C3 1.6835 -0.8444 0.2561 C.ar 1 UNK 0.0189
12 C4 -1.3013 -0.5935 0.4247 C.ar 1 UNK -0.0207
13 C5 -2.3214 1.6571 -0.8547 C.ar 1 UNK -0.0377
14 C6 1.0211 2.5839 1.5306 C.3 1 UNK 0.1167
15 C7 -2.6153 -0.5940 -0.0418 C.ar 1 UNK 0.1223
16 C8 0.7403 3.3539 0.2677 C.2 1 UNK 0.2386
17 C9 -3.1195 0.5243 -0.6969 C.ar 1 UNK -0.0298
18 C10 2.3288 -1.0041 -0.9654 C.ar 1 UNK 0.0501
19 C11 1.6907 -1.8670 1.1992 C.ar 1 UNK -0.0512
20 C12 2.9889 -2.2000 -1.2476 C.ar 1 UNK -0.0427
21 C13 2.3509 -3.0630 0.9169 C.ar 1 UNK -0.0611
22 C14 2.9999 -3.2295 -0.3065 C.ar 1 UNK -0.0603
23 H -5.1480 -2.4869 -0.2260 H 1 UNK 0.3292
24 H1 -0.6034 3.4908 -1.2342 H 1 UNK 0.1549
25 H2 -0.9270 -1.4287 0.9015 H 1 UNK 0.0647
26 H3 -2.6967 2.4804 -1.3510 H 1 UNK 0.0637
27 H4 1.6662 3.1532 2.1667 H 1 UNK 0.0605
28 H5 0.1098 2.3889 2.0563 H 1 UNK 0.0605
29 H6 -4.0832 0.5160 -1.0659 H 1 UNK 0.0641
30 H7 1.2098 -1.7414 2.1036 H 1 UNK 0.0625
31 H8 3.4692 -2.3231 -2.1527 H 1 UNK 0.0632
32 H9 2.3591 -3.8246 1.6132 H 1 UNK 0.0618
33 H10 3.4882 -4.1144 -0.5154 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 18 1
2 2 16 2
3 3 7 1
4 4 7 2
5 5 9 1
6 5 16 am
7 6 10 2
8 6 14 1
9 7 15 1
10 8 9 ar
11 8 10 1
12 8 12 ar
13 9 13 ar
14 10 11 1
15 11 18 ar
16 11 19 ar
17 12 15 ar
18 13 17 ar
19 14 16 1
20 15 17 ar
21 18 20 ar
22 19 21 ar
23 20 22 ar
24 21 22 ar
25 3 23 1
26 5 24 1
27 12 25 1
28 13 26 1
29 14 27 1
30 14 28 1
31 17 29 1
32 19 30 1
33 20 31 1
34 21 32 1
35 22 33 1
@<TRIPOS>MOLECULE
FDBD00920
41 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.2418 -1.5610 1.0139 S.3 1 UNK -0.0857
2 N -0.0123 0.1035 -0.3327 N.pl3 1 UNK -0.2929
3 N1 -3.2605 1.8089 0.3947 N.4 1 UNK 0.2340
4 C -2.1270 0.9162 0.6435 C.3 1 UNK -0.0078
5 C1 -1.1766 0.9701 -0.5570 C.3 1 UNK 0.0599
6 C2 1.2622 0.7227 -0.2810 C.ar 1 UNK 0.0480
7 C3 -0.2439 -1.2931 -0.2513 C.ar 1 UNK 0.0480
8 C4 -1.4427 1.3420 1.9425 C.3 1 UNK -0.0201
9 C5 2.3694 0.0593 0.2840 C.ar 1 UNK 0.0341
10 C6 0.7142 -2.1562 0.3163 C.ar 1 UNK 0.0341
11 C7 -3.9428 1.4330 -0.8423 C.3 1 UNK -0.0430
12 C8 -2.8103 3.1981 0.3299 C.3 1 UNK -0.0430
13 C9 1.4918 2.0076 -0.8200 C.ar 1 UNK -0.0393
14 C10 -1.4186 -1.8872 -0.7624 C.ar 1 UNK -0.0393
15 C11 3.6330 0.6752 0.3262 C.ar 1 UNK -0.0462
16 C12 0.4828 -3.5414 0.3874 C.ar 1 UNK -0.0462
17 C13 2.7507 2.6130 -0.7799 C.ar 1 UNK -0.0599
18 C14 -1.6415 -3.2652 -0.6935 C.ar 1 UNK -0.0599
19 C15 3.8217 1.9474 -0.2032 C.ar 1 UNK -0.0606
20 C16 -0.6912 -4.0929 -0.1150 C.ar 1 UNK -0.0606
21 H -3.9204 1.7194 1.1673 H 1 UNK 0.2031
22 H1 -2.4495 -0.0977 0.7574 H 1 UNK 0.0864
23 H2 -1.6966 0.6412 -1.4324 H 1 UNK 0.0524
24 H3 -0.8381 1.9771 -0.6846 H 1 UNK 0.0524
25 H4 -1.1098 2.3551 1.8548 H 1 UNK 0.0285
26 H5 -0.6030 0.7055 2.1285 H 1 UNK 0.0285
27 H6 -2.1364 1.2635 2.7534 H 1 UNK 0.0285
28 H7 -3.2642 1.5212 -1.6649 H 1 UNK 0.0777
29 H8 -4.7796 2.0811 -0.9992 H 1 UNK 0.0777
30 H9 -4.2840 0.4216 -0.7682 H 1 UNK 0.0777
31 H10 -2.1161 3.3108 -0.4765 H 1 UNK 0.0777
32 H11 -2.3333 3.4618 1.2507 H 1 UNK 0.0777
33 H12 -3.6520 3.8386 0.1681 H 1 UNK 0.0777
34 H13 0.7063 2.5148 -1.2567 H 1 UNK 0.0636
35 H14 -2.1340 -1.2858 -1.2000 H 1 UNK 0.0636
36 H15 4.4291 0.1776 0.7548 H 1 UNK 0.0629
37 H16 1.1920 -4.1557 0.8172 H 1 UNK 0.0629
38 H17 2.8832 3.5553 -1.1794 H 1 UNK 0.0618
39 H18 -2.5132 -3.6666 -1.0731 H 1 UNK 0.0618
40 H19 4.7520 2.3927 -0.1671 H 1 UNK 0.0618
41 H20 -0.8537 -5.1104 -0.0576 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 1
2 1 10 1
3 2 5 1
4 2 6 1
5 2 7 1
6 3 4 1
7 3 11 1
8 3 12 1
9 4 5 1
10 4 8 1
11 6 9 ar
12 6 13 ar
13 7 10 ar
14 7 14 ar
15 9 15 ar
16 10 16 ar
17 13 17 ar
18 14 18 ar
19 15 19 ar
20 16 20 ar
21 17 19 ar
22 18 20 ar
23 3 21 1
24 4 22 1
25 5 23 1
26 5 24 1
27 8 25 1
28 8 26 1
29 8 27 1
30 11 28 1
31 11 29 1
32 11 30 1
33 12 31 1
34 12 32 1
35 12 33 1
36 13 34 1
37 14 35 1
38 15 36 1
39 16 37 1
40 17 38 1
41 18 39 1
42 19 40 1
43 20 41 1
@<TRIPOS>MOLECULE
FDBD00921
75 77 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.5914 2.3835 1.7134 O.3 1 UNK -0.3915
2 C -0.6973 -1.3334 0.1435 C.3 1 UNK -0.0222
3 C1 -2.0622 -0.8813 -0.4306 C.3 1 UNK -0.0291
4 C2 0.2298 -0.8688 -1.0068 C.3 1 UNK -0.0139
5 C3 -1.7660 0.5038 -1.0504 C.3 1 UNK -0.0486
6 C4 -0.2453 0.5583 -1.2869 C.3 1 UNK -0.0457
7 C5 -0.5495 -2.8601 0.3032 C.3 1 UNK -0.0465
8 C6 -3.2325 -0.8576 0.5420 C.3 1 UNK -0.0224
9 C7 1.6692 -1.1982 -0.7170 C.2 1 UNK -0.0659
10 C8 -0.3925 -0.6371 1.4947 C.3 1 UNK -0.0587
11 C9 0.9142 -3.2675 0.5510 C.3 1 UNK -0.0488
12 C10 1.8926 -2.6775 -0.4777 C.3 1 UNK -0.0312
13 C11 -3.4837 -2.2500 1.1260 C.3 1 UNK -0.0587
14 C12 2.6703 -0.3084 -0.6744 C.2 1 UNK -0.0623
15 C13 -4.4781 -0.3552 -0.1471 C.2 1 UNK -0.0846
16 C14 4.0388 -0.6699 -0.4000 C.2 1 UNK -0.0622
17 C15 -5.1453 0.7475 0.2274 C.2 1 UNK -0.0846
18 C16 5.0410 0.2217 -0.3574 C.2 1 UNK -0.0643
19 C17 -6.3860 1.2586 -0.4720 C.3 1 UNK -0.0234
20 C18 6.4614 -0.1872 -0.0238 C.3 1 UNK -0.0223
21 C19 4.8052 1.6947 -0.5978 C.3 1 UNK -0.0051
22 C20 7.0120 0.6912 1.1122 C.3 1 UNK -0.0444
23 C21 -7.6043 1.2984 0.4940 C.3 1 UNK -0.0407
24 C22 5.3798 2.5502 0.5354 C.3 1 UNK 0.0589
25 C23 6.8320 2.1911 0.8560 C.3 1 UNK -0.0260
26 C24 -6.0639 2.6344 -1.0672 C.3 1 UNK -0.0587
27 C25 7.3571 -0.1444 -1.2654 C.3 1 UNK -0.0587
28 C26 -7.9277 -0.0829 1.0758 C.3 1 UNK -0.0621
29 C27 -8.8604 1.8458 -0.1997 C.3 1 UNK -0.0621
30 H 3.6682 2.6092 1.5192 H 1 UNK 0.2098
31 H1 -2.4158 -1.6014 -1.1386 H 1 UNK 0.0312
32 H2 0.1708 -1.3838 -1.9429 H 1 UNK 0.0351
33 H3 -2.0641 1.2813 -0.3784 H 1 UNK 0.0268
34 H4 -2.3058 0.6435 -1.9637 H 1 UNK 0.0268
35 H5 -0.0281 0.8393 -2.2962 H 1 UNK 0.0271
36 H6 0.2404 1.2812 -0.6653 H 1 UNK 0.0271
37 H7 -0.8959 -3.3373 -0.5897 H 1 UNK 0.0271
38 H8 -1.1284 -3.1645 1.1500 H 1 UNK 0.0271
39 H9 -2.9853 -0.1928 1.3432 H 1 UNK 0.0343
40 H10 -0.4957 0.4219 1.3815 H 1 UNK 0.0235
41 H11 0.6076 -0.8677 1.7972 H 1 UNK 0.0235
42 H12 -1.0791 -0.9849 2.2380 H 1 UNK 0.0235
43 H13 0.9812 -4.3346 0.5101 H 1 UNK 0.0268
44 H14 1.1922 -2.8823 1.5097 H 1 UNK 0.0268
45 H15 2.8912 -2.8193 -0.1206 H 1 UNK 0.0310
46 H16 1.7284 -3.1831 -1.4063 H 1 UNK 0.0310
47 H17 -3.7325 -2.9282 0.3367 H 1 UNK 0.0235
48 H18 -4.2930 -2.2032 1.8244 H 1 UNK 0.0235
49 H19 -2.6012 -2.5920 1.6251 H 1 UNK 0.0235
50 H20 2.4508 0.6852 -0.8466 H 1 UNK 0.0617
51 H21 -4.8374 -0.8906 -0.9528 H 1 UNK 0.0572
52 H22 4.2586 -1.6634 -0.2278 H 1 UNK 0.0617
53 H23 -4.7917 1.2774 1.0393 H 1 UNK 0.0572
54 H24 -6.6664 0.5936 -1.2620 H 1 UNK 0.0343
55 H25 6.4550 -1.2014 0.3172 H 1 UNK 0.0343
56 H26 3.7521 1.8711 -0.6663 H 1 UNK 0.0335
57 H27 5.2985 1.9685 -1.5069 H 1 UNK 0.0335
58 H28 8.0566 0.4881 1.2235 H 1 UNK 0.0272
59 H29 6.4597 0.4509 1.9966 H 1 UNK 0.0272
60 H30 -7.3220 1.9538 1.2913 H 1 UNK 0.0301
61 H31 5.3556 3.5678 0.2054 H 1 UNK 0.0596
62 H32 7.4485 2.4763 0.0292 H 1 UNK 0.0290
63 H33 7.1114 2.7133 1.7471 H 1 UNK 0.0290
64 H34 -5.7825 3.3054 -0.2827 H 1 UNK 0.0235
65 H35 -6.9274 3.0163 -1.5705 H 1 UNK 0.0235
66 H36 -5.2570 2.5416 -1.7638 H 1 UNK 0.0235
67 H37 7.3943 0.8557 -1.6441 H 1 UNK 0.0235
68 H38 6.9584 -0.7951 -2.0154 H 1 UNK 0.0235
69 H39 8.3443 -0.4638 -1.0042 H 1 UNK 0.0235
70 H40 -8.2112 -0.7455 0.2850 H 1 UNK 0.0233
71 H41 -8.7335 0.0041 1.7744 H 1 UNK 0.0233
72 H42 -7.0640 -0.4712 1.5740 H 1 UNK 0.0233
73 H43 -9.1421 1.1899 -0.9968 H 1 UNK 0.0233
74 H44 -8.6545 2.8188 -0.5943 H 1 UNK 0.0233
75 H45 -9.6597 1.9100 0.5087 H 1 UNK 0.0233
@<TRIPOS>BOND
1 1 24 1
2 2 3 1
3 2 4 1
4 2 7 1
5 2 10 1
6 3 5 1
7 3 8 1
8 4 6 1
9 4 9 1
10 5 6 1
11 7 11 1
12 8 13 1
13 8 15 1
14 9 12 1
15 9 14 2
16 11 12 1
17 14 16 1
18 15 17 2
19 16 18 2
20 17 19 1
21 18 20 1
22 18 21 1
23 19 23 1
24 19 26 1
25 20 22 1
26 20 27 1
27 21 24 1
28 22 25 1
29 23 28 1
30 23 29 1
31 24 25 1
32 1 30 1
33 3 31 1
34 4 32 1
35 5 33 1
36 5 34 1
37 6 35 1
38 6 36 1
39 7 37 1
40 7 38 1
41 8 39 1
42 10 40 1
43 10 41 1
44 10 42 1
45 11 43 1
46 11 44 1
47 12 45 1
48 12 46 1
49 13 47 1
50 13 48 1
51 13 49 1
52 14 50 1
53 15 51 1
54 16 52 1
55 17 53 1
56 19 54 1
57 20 55 1
58 21 56 1
59 21 57 1
60 22 58 1
61 22 59 1
62 23 60 1
63 24 61 1
64 25 62 1
65 25 63 1
66 26 64 1
67 26 65 1
68 26 66 1
69 27 67 1
70 27 68 1
71 27 69 1
72 28 70 1
73 28 71 1
74 28 72 1
75 29 73 1
76 29 74 1
77 29 75 1
@<TRIPOS>MOLECULE
FDBD00922
46 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.9770 -0.1951 -1.4325 S.3 1 UNK -0.0857
2 N -3.1863 0.7000 -1.4349 N.4 1 UNK 0.2355
3 N1 0.6434 0.0070 0.6115 N.pl3 1 UNK -0.2978
4 C -3.1751 -0.3908 0.9259 C.3 1 UNK -0.0223
5 C1 -1.7640 -0.4238 0.2951 C.3 1 UNK 0.0184
6 C2 -1.8033 0.3361 -1.0503 C.3 1 UNK -0.0273
7 C3 -3.6838 1.0591 0.9868 C.3 1 UNK -0.0090
8 C4 -4.1108 -1.1505 -0.0321 C.3 1 UNK -0.0090
9 C5 -3.7146 1.6503 -0.4317 C.3 1 UNK -0.0316
10 C6 -4.0274 -0.5164 -1.4306 C.3 1 UNK -0.0316
11 C7 -0.6909 0.1225 1.2141 C.3 1 UNK 0.0252
12 C8 1.3588 1.2080 0.3743 C.ar 1 UNK 0.0479
13 C9 1.1416 -1.2991 0.3742 C.ar 1 UNK 0.0479
14 C10 2.4527 1.2383 -0.5133 C.ar 1 UNK 0.0341
15 C11 2.2138 -1.5170 -0.5137 C.ar 1 UNK 0.0341
16 C12 1.0372 2.4133 1.0360 C.ar 1 UNK -0.0393
17 C13 0.6178 -2.4310 1.0363 C.ar 1 UNK -0.0393
18 C14 3.1637 2.4304 -0.7391 C.ar 1 UNK -0.0462
19 C15 2.7088 -2.8136 -0.7399 C.ar 1 UNK -0.0462
20 C16 1.7502 3.5942 0.8116 C.ar 1 UNK -0.0599
21 C17 1.1171 -3.7169 0.8116 C.ar 1 UNK -0.0599
22 C18 2.8126 3.6035 -0.0793 C.ar 1 UNK -0.0606
23 C19 2.1614 -3.9088 -0.0800 C.ar 1 UNK -0.0606
24 H -3.1943 1.1207 -2.3641 H 1 UNK 0.2033
25 H1 -3.1495 -0.8151 1.9078 H 1 UNK 0.0309
26 H2 -1.4953 -1.4457 0.1263 H 1 UNK 0.0371
27 H3 -1.2220 1.2299 -0.9606 H 1 UNK 0.0818
28 H4 -1.4052 -0.3065 -1.8075 H 1 UNK 0.0818
29 H5 -3.0298 1.6412 1.6019 H 1 UNK 0.0320
30 H6 -4.6701 1.0743 1.4014 H 1 UNK 0.0320
31 H7 -5.1166 -1.0910 0.3282 H 1 UNK 0.0320
32 H8 -3.8139 -2.1771 -0.0850 H 1 UNK 0.0320
33 H9 -4.7257 1.8933 -0.6837 H 1 UNK 0.0814
34 H10 -3.0953 2.5228 -0.4418 H 1 UNK 0.0814
35 H11 -3.6081 -1.2294 -2.1093 H 1 UNK 0.0814
36 H12 -5.0166 -0.2368 -1.7276 H 1 UNK 0.0814
37 H13 -0.8949 1.1540 1.4122 H 1 UNK 0.0472
38 H14 -0.7012 -0.4484 2.1190 H 1 UNK 0.0472
39 H15 0.2519 2.4224 1.7055 H 1 UNK 0.0636
40 H16 -0.1570 -2.3049 1.7062 H 1 UNK 0.0636
41 H17 3.9548 2.4349 -1.4018 H 1 UNK 0.0629
42 H18 3.4870 -2.9541 -1.4030 H 1 UNK 0.0629
43 H19 1.4860 4.4590 1.3089 H 1 UNK 0.0618
44 H20 0.7086 -4.5234 1.3092 H 1 UNK 0.0618
45 H21 3.3389 4.4743 -0.2516 H 1 UNK 0.0618
46 H22 2.5298 -4.8572 -0.2527 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 14 1
2 1 15 1
3 2 6 1
4 2 9 1
5 2 10 1
6 3 11 1
7 3 12 1
8 3 13 1
9 4 5 1
10 4 7 1
11 4 8 1
12 5 6 1
13 5 11 1
14 7 9 1
15 8 10 1
16 12 14 ar
17 12 16 ar
18 13 15 ar
19 13 17 ar
20 14 18 ar
21 15 19 ar
22 16 20 ar
23 17 21 ar
24 18 22 ar
25 19 23 ar
26 20 22 ar
27 21 23 ar
28 2 24 1
29 4 25 1
30 5 26 1
31 6 27 1
32 6 28 1
33 7 29 1
34 7 30 1
35 8 31 1
36 8 32 1
37 9 33 1
38 9 34 1
39 10 35 1
40 10 36 1
41 11 37 1
42 11 38 1
43 16 39 1
44 17 40 1
45 18 41 1
46 19 42 1
47 20 43 1
48 21 44 1
49 22 45 1
50 23 46 1
@<TRIPOS>MOLECULE
FDBD00923
103 105 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 6.2200 -2.0099 -2.1621 O.3 1 UNK -0.3886
2 O1 2.3080 -2.9324 -0.4150 O.2 1 UNK -0.2737
3 O2 9.9151 -2.1146 1.0588 O.2 1 UNK -0.2724
4 O3 -0.7822 -4.2924 1.6529 O.3 1 UNK -0.4537
5 O4 6.8908 -6.1629 -0.3437 O.3 1 UNK -0.4537
6 O5 -0.4688 -2.7549 0.0302 O.2 1 UNK -0.2265
7 O6 7.6717 -4.6847 -1.8650 O.2 1 UNK -0.2265
8 N 3.3643 -0.9627 -0.0635 N.am 1 UNK -0.3081
9 N1 7.6922 -0.9298 -0.1495 N.3 1 UNK -0.2202
10 N2 0.8548 -2.8253 1.8908 N.am 1 UNK -0.2693
11 N3 8.2902 -2.2733 -0.4919 N.am 1 UNK -0.2463
12 N4 8.7723 -5.0796 0.0882 N.am 1 UNK -0.2693
13 N5 8.6436 6.0541 1.2597 N.ar 1 UNK -0.2550
14 C 0.9286 -0.3272 1.5098 C.3 1 UNK -0.0107
15 C1 4.1514 -1.1024 -1.2742 C.3 1 UNK 0.0543
16 C2 1.6719 -1.6847 1.5014 C.3 1 UNK 0.1073
17 C3 5.4696 -1.8355 -0.9561 C.3 1 UNK 0.0880
18 C4 11.1391 -4.5755 0.4405 C.3 1 UNK -0.0107
19 C5 6.2539 -1.0697 0.1360 C.3 1 UNK 0.0448
20 C6 9.8193 -4.1224 -0.2221 C.3 1 UNK 0.1085
21 C7 4.4449 0.2815 -1.8886 C.3 1 UNK -0.0067
22 C8 2.4758 -1.9235 0.2516 C.2 1 UNK 0.2343
23 C9 1.9456 0.8055 1.7448 C.3 1 UNK -0.0579
24 C10 -0.1045 -0.2998 2.6523 C.3 1 UNK -0.0579
25 C11 0.2107 -0.0699 0.1712 C.3 1 UNK -0.0579
26 C12 9.3555 -2.7468 0.1779 C.2 1 UNK 0.2476
27 C13 10.9786 -4.6441 1.9721 C.3 1 UNK -0.0579
28 C14 11.5020 -5.9764 -0.0880 C.3 1 UNK -0.0579
29 C15 12.2762 -3.6006 0.0795 C.3 1 UNK -0.0579
30 C16 7.9326 0.0274 -1.2394 C.3 1 UNK 0.0418
31 C17 3.2488 1.2143 -1.7222 C.ar 1 UNK -0.0455
32 C18 7.8147 1.4465 -0.6973 C.ar 1 UNK -0.0317
33 C19 -0.1554 -3.2468 1.1039 C.2 1 UNK 0.4006
34 C20 2.0817 1.0047 -2.4612 C.ar 1 UNK -0.0585
35 C21 3.3255 2.2830 -0.8248 C.ar 1 UNK -0.0585
36 C22 7.7708 -5.2624 -0.7926 C.2 1 UNK 0.4006
37 C23 6.6027 2.1360 -0.7865 C.ar 1 UNK -0.0567
38 C24 8.9243 2.0582 -0.1102 C.ar 1 UNK -0.0567
39 C25 0.9902 1.8620 -2.2996 C.ar 1 UNK -0.0615
40 C26 2.2361 3.1433 -0.6669 C.ar 1 UNK -0.0615
41 C27 1.0655 2.9270 -1.3986 C.ar 1 UNK -0.0617
42 C28 6.5093 3.4502 -0.3229 C.ar 1 UNK -0.0523
43 C29 8.8284 3.3710 0.3571 C.ar 1 UNK -0.0523
44 C30 7.6287 4.0770 0.2337 C.ar 1 UNK 0.0004
45 C31 -1.8594 -4.7677 0.8337 C.3 1 UNK 0.0833
46 C32 7.5596 5.4848 0.6901 C.ar 1 UNK 0.0710
47 C33 5.8049 -6.3576 -1.2588 C.3 1 UNK 0.0833
48 C34 6.3833 6.2218 0.5286 C.ar 1 UNK -0.0357
49 C35 6.3480 7.5557 0.9406 C.ar 1 UNK -0.0583
50 C36 8.6355 7.3423 1.6620 C.ar 1 UNK 0.0283
51 C37 7.4898 8.1265 1.5071 C.ar 1 UNK -0.0436
52 H 5.6836 -2.4936 -2.8096 H 1 UNK 0.2099
53 H1 3.4783 -0.1771 0.5188 H 1 UNK 0.1491
54 H2 1.0418 -3.2930 2.7367 H 1 UNK 0.1528
55 H3 7.8944 -2.8103 -1.2160 H 1 UNK 0.1693
56 H4 8.7946 -5.5878 0.9311 H 1 UNK 0.1528
57 H5 3.5946 -1.6759 -1.9855 H 1 UNK 0.0527
58 H6 2.3894 -1.5929 2.2899 H 1 UNK 0.0601
59 H7 5.2675 -2.8096 -0.5621 H 1 UNK 0.0625
60 H8 5.8322 -0.0908 0.2297 H 1 UNK 0.0469
61 H9 6.1702 -1.6410 1.0368 H 1 UNK 0.0469
62 H10 10.0211 -4.0774 -1.2719 H 1 UNK 0.0601
63 H11 4.6560 0.1646 -2.9310 H 1 UNK 0.0332
64 H12 5.2856 0.7092 -1.3834 H 1 UNK 0.0332
65 H13 1.4362 1.7465 1.7514 H 1 UNK 0.0236
66 H14 2.6736 0.7995 0.9607 H 1 UNK 0.0236
67 H15 2.4334 0.6573 2.6855 H 1 UNK 0.0236
68 H16 -0.6132 0.6415 2.6506 H 1 UNK 0.0236
69 H17 0.3957 -0.4332 3.5887 H 1 UNK 0.0236
70 H18 -0.8135 -1.0887 2.5111 H 1 UNK 0.0236
71 H19 -0.2914 0.8741 0.2114 H 1 UNK 0.0236
72 H20 -0.5037 -0.8466 -0.0054 H 1 UNK 0.0236
73 H21 0.9286 -0.0585 -0.6221 H 1 UNK 0.0236
74 H22 11.9010 -4.9591 2.4136 H 1 UNK 0.0236
75 H23 10.2077 -5.3439 2.2189 H 1 UNK 0.0236
76 H24 10.7157 -3.6770 2.3469 H 1 UNK 0.0236
77 H25 12.4155 -6.3024 0.3637 H 1 UNK 0.0236
78 H26 11.6238 -5.9363 -1.1503 H 1 UNK 0.0236
79 H27 10.7187 -6.6634 0.1555 H 1 UNK 0.0236
80 H28 13.1843 -3.9243 0.5436 H 1 UNK 0.0236
81 H29 12.0284 -2.6193 0.4267 H 1 UNK 0.0236
82 H30 12.4056 -3.5811 -0.9825 H 1 UNK 0.0236
83 H31 7.2079 -0.1215 -2.0124 H 1 UNK 0.0492
84 H32 8.9134 -0.1235 -1.6396 H 1 UNK 0.0492
85 H33 2.0258 0.2173 -3.1259 H 1 UNK 0.0620
86 H34 4.1874 2.4367 -0.2784 H 1 UNK 0.0620
87 H35 5.7756 1.6737 -1.1954 H 1 UNK 0.0621
88 H36 9.8132 1.5414 -0.0218 H 1 UNK 0.0621
89 H37 0.1283 1.7084 -2.8459 H 1 UNK 0.0618
90 H38 2.2959 3.9375 -0.0107 H 1 UNK 0.0618
91 H39 0.2558 3.5545 -1.2733 H 1 UNK 0.0618
92 H40 5.6140 3.9589 -0.3911 H 1 UNK 0.0624
93 H41 9.6470 3.8215 0.7953 H 1 UNK 0.0624
94 H42 -2.3297 -5.6016 1.3115 H 1 UNK 0.0661
95 H43 -1.4764 -5.0714 -0.1182 H 1 UNK 0.0661
96 H44 -2.5756 -3.9847 0.6967 H 1 UNK 0.0661
97 H45 5.1280 -7.0838 -0.8597 H 1 UNK 0.0661
98 H46 6.1865 -6.7033 -2.1968 H 1 UNK 0.0661
99 H47 5.2896 -5.4310 -1.4031 H 1 UNK 0.0661
100 H48 5.5483 5.7843 0.1087 H 1 UNK 0.0639
101 H49 5.4873 8.1137 0.8276 H 1 UNK 0.0619
102 H50 9.4822 7.7512 2.0873 H 1 UNK 0.0830
103 H51 7.4872 9.1139 1.8071 H 1 UNK 0.0633
@<TRIPOS>BOND
1 22 2 2
2 26 3 2
3 33 4 1
4 4 45 1
5 36 5 1
6 5 47 1
7 33 6 2
8 36 7 2
9 8 22 am
10 9 11 1
11 9 19 1
12 30 9 1
13 10 33 am
14 11 26 am
15 12 36 am
16 46 13 ar
17 13 50 ar
18 14 23 1
19 14 24 1
20 14 25 1
21 15 8 1
22 17 15 1
23 15 21 1
24 16 10 1
25 16 14 1
26 22 16 1
27 17 1 1
28 19 17 1
29 18 27 1
30 18 28 1
31 18 29 1
32 20 12 1
33 20 18 1
34 26 20 1
35 21 31 1
36 32 30 1
37 31 34 ar
38 31 35 ar
39 37 32 ar
40 38 32 ar
41 34 39 ar
42 35 40 ar
43 42 37 ar
44 43 38 ar
45 39 41 ar
46 40 41 ar
47 44 42 ar
48 44 43 ar
49 44 46 1
50 46 48 ar
51 48 49 ar
52 49 51 ar
53 50 51 ar
54 1 52 1
55 8 53 1
56 10 54 1
57 11 55 1
58 12 56 1
59 15 57 1
60 16 58 1
61 17 59 1
62 19 60 1
63 19 61 1
64 20 62 1
65 21 63 1
66 21 64 1
67 23 65 1
68 23 66 1
69 23 67 1
70 24 68 1
71 24 69 1
72 24 70 1
73 25 71 1
74 25 72 1
75 25 73 1
76 27 74 1
77 27 75 1
78 27 76 1
79 28 77 1
80 28 78 1
81 28 79 1
82 29 80 1
83 29 81 1
84 29 82 1
85 30 83 1
86 30 84 1
87 34 85 1
88 35 86 1
89 37 87 1
90 38 88 1
91 39 89 1
92 40 90 1
93 41 91 1
94 42 92 1
95 43 93 1
96 45 94 1
97 45 95 1
98 45 96 1
99 47 97 1
100 47 98 1
101 47 99 1
102 48 100 1
103 49 101 1
104 50 102 1
105 51 103 1
@<TRIPOS>MOLECULE
FDBD00924
33 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -1.7830 3.0489 -0.3767 F 1 UNK -0.1608
2 O 1.6977 0.1067 1.0566 O.3 1 UNK -0.3094
3 O1 1.3959 -0.4780 -1.9029 O.3 1 UNK -0.3803
4 O2 4.2549 -1.4068 0.0789 O.3 1 UNK -0.3862
5 O3 2.2698 2.8277 0.8928 O.3 1 UNK -0.3924
6 N -0.1101 -1.2726 0.3523 N.ar 1 UNK -0.1333
7 N1 -2.1246 -2.2411 0.3470 N.ar 1 UNK -0.2989
8 N2 -0.7664 1.0375 -0.0207 N.ar 1 UNK -0.1379
9 N3 -3.1888 1.2553 -0.2219 N.ar 1 UNK -0.1850
10 N4 -4.6653 -0.6211 -0.0621 N.pl3 1 UNK -0.3412
11 C 2.0869 -1.2001 -0.8918 C.3 1 UNK 0.1728
12 C1 1.3398 -1.1409 0.4372 C.3 1 UNK 0.2980
13 C2 3.3731 -0.4771 -0.5469 C.3 1 UNK 0.1183
14 C3 2.9345 0.5710 0.4779 C.3 1 UNK 0.1169
15 C4 2.6782 1.9411 -0.1342 C.3 1 UNK 0.0732
16 C5 -1.0194 -0.2692 0.1464 C.ar 1 UNK 0.3392
17 C6 -0.8281 -2.4379 0.4657 C.ar 1 UNK 0.2499
18 C7 -2.2584 -0.8899 0.1471 C.ar 1 UNK 0.1770
19 C8 -3.3698 -0.0757 -0.0460 C.ar 1 UNK 0.1527
20 C9 -1.9170 1.7223 -0.1987 C.ar 1 UNK 0.3161
21 H 0.5723 -0.9399 -2.1245 H 1 UNK 0.2103
22 H1 4.5349 -2.0728 -0.5683 H 1 UNK 0.2100
23 H2 2.1032 3.7054 0.5149 H 1 UNK 0.2095
24 H3 -2.8407 -2.9152 0.3918 H 1 UNK 0.1712
25 H4 -5.4444 -0.0352 -0.1996 H 1 UNK 0.1438
26 H5 -4.7935 -1.5890 0.0641 H 1 UNK 0.1438
27 H6 2.2101 -2.1942 -1.2680 H 1 UNK 0.0716
28 H7 1.6350 -1.9933 1.0127 H 1 UNK 0.1445
29 H8 3.8698 -0.0505 -1.3932 H 1 UNK 0.0649
30 H9 3.7225 0.6850 1.1927 H 1 UNK 0.0648
31 H10 3.5753 2.3058 -0.5892 H 1 UNK 0.0584
32 H11 1.9143 1.8703 -0.8801 H 1 UNK 0.0584
33 H12 -0.3999 -3.3631 0.6258 H 1 UNK 0.1600
@<TRIPOS>BOND
1 1 20 1
2 2 12 1
3 2 14 1
4 3 11 1
5 4 13 1
6 5 15 1
7 6 12 1
8 6 16 ar
9 6 17 ar
10 7 17 ar
11 7 18 ar
12 8 16 ar
13 8 20 ar
14 9 19 ar
15 9 20 ar
16 10 19 1
17 11 12 1
18 11 13 1
19 13 14 1
20 14 15 1
21 16 18 ar
22 18 19 ar
23 3 21 1
24 4 22 1
25 5 23 1
26 7 24 1
27 10 25 1
28 10 26 1
29 11 27 1
30 12 28 1
31 13 29 1
32 14 30 1
33 15 31 1
34 15 32 1
35 17 33 1
@<TRIPOS>MOLECULE
FDBD00925
56 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -2.6167 -0.7223 1.1045 N.4 1 UNK 0.2292
2 C 0.2981 -0.2900 0.6324 C.3 1 UNK -0.0303
3 C1 1.7383 -0.7758 0.4846 C.3 1 UNK -0.0378
4 C2 0.2350 1.2188 0.4054 C.3 1 UNK -0.0378
5 C3 -0.6651 -1.0027 -0.3339 C.3 1 UNK -0.0064
6 C4 2.2889 -0.4370 -0.9120 C.3 1 UNK -0.0499
7 C5 1.8509 -2.2757 0.7682 C.3 1 UNK -0.0499
8 C6 0.5818 1.5785 -1.0414 C.3 1 UNK -0.0499
9 C7 1.1553 1.9589 1.3921 C.3 1 UNK -0.0499
10 C8 -2.1022 -0.4912 -0.2511 C.3 1 UNK -0.0224
11 C9 3.4349 -1.3494 -1.3583 C.3 1 UNK -0.0528
12 C10 3.3051 -2.7540 0.7374 C.3 1 UNK -0.0528
13 C11 0.4079 3.0755 -1.3127 C.3 1 UNK -0.0528
14 C12 1.6118 3.3330 0.8936 C.3 1 UNK -0.0528
15 C13 4.2053 -1.9221 -0.1773 C.3 1 UNK -0.0530
16 C14 0.6148 3.9513 -0.0759 C.3 1 UNK -0.0530
17 C15 -2.9837 -1.1913 -1.2945 C.3 1 UNK -0.0095
18 C16 -4.4398 -0.7506 -1.1729 C.3 1 UNK -0.0432
19 C17 -3.9892 -0.2370 1.2511 C.3 1 UNK -0.0334
20 C18 -4.9315 -0.9170 0.2608 C.3 1 UNK -0.0124
21 H -2.0201 -0.2341 1.7724 H 1 UNK 0.2016
22 H1 -2.6138 -1.7272 1.2792 H 1 UNK 0.2016
23 H2 -0.0165 -0.5258 1.6276 H 1 UNK 0.0308
24 H3 2.3329 -0.2626 1.2113 H 1 UNK 0.0304
25 H4 -0.7711 1.5350 0.5860 H 1 UNK 0.0304
26 H5 -0.6639 -2.0476 -0.1036 H 1 UNK 0.0323
27 H6 -0.3178 -0.8050 -1.3265 H 1 UNK 0.0323
28 H7 2.6453 0.5718 -0.8993 H 1 UNK 0.0268
29 H8 1.4877 -0.5774 -1.6072 H 1 UNK 0.0268
30 H9 1.2948 -2.8108 0.0270 H 1 UNK 0.0268
31 H10 1.4620 -2.4584 1.7481 H 1 UNK 0.0268
32 H11 -0.0611 1.0305 -1.6981 H 1 UNK 0.0268
33 H12 1.6081 1.3271 -1.2097 H 1 UNK 0.0268
34 H13 2.0226 1.3559 1.5627 H 1 UNK 0.0268
35 H14 0.5900 2.1218 2.2858 H 1 UNK 0.0268
36 H15 -2.1199 0.5580 -0.4605 H 1 UNK 0.0850
37 H16 4.1084 -0.7840 -1.9679 H 1 UNK 0.0265
38 H17 3.0113 -2.1674 -1.9027 H 1 UNK 0.0265
39 H18 3.3203 -3.7678 0.3956 H 1 UNK 0.0265
40 H19 3.6892 -2.6531 1.7310 H 1 UNK 0.0265
41 H20 -0.5833 3.2394 -1.6810 H 1 UNK 0.0265
42 H21 1.1580 3.3543 -2.0230 H 1 UNK 0.0265
43 H22 2.5535 3.2245 0.3973 H 1 UNK 0.0265
44 H23 1.6917 3.9809 1.7414 H 1 UNK 0.0265
45 H24 4.6229 -1.1153 0.3881 H 1 UNK 0.0265
46 H25 4.9735 -2.5614 -0.5594 H 1 UNK 0.0265
47 H26 -0.3238 4.0732 0.4232 H 1 UNK 0.0265
48 H27 1.0045 4.8945 -0.3975 H 1 UNK 0.0265
49 H28 -2.9259 -2.2494 -1.1466 H 1 UNK 0.0320
50 H29 -2.6301 -0.9264 -2.2690 H 1 UNK 0.0320
51 H30 -5.0437 -1.3479 -1.8236 H 1 UNK 0.0269
52 H31 -4.5123 0.2816 -1.4454 H 1 UNK 0.0269
53 H32 -4.0052 0.8187 1.0775 H 1 UNK 0.0814
54 H33 -4.3220 -0.4650 2.2421 H 1 UNK 0.0814
55 H34 -4.9866 -1.9603 0.4918 H 1 UNK 0.0317
56 H35 -5.8957 -0.4604 0.3430 H 1 UNK 0.0317
@<TRIPOS>BOND
1 1 10 1
2 1 19 1
3 2 3 1
4 2 4 1
5 2 5 1
6 3 6 1
7 3 7 1
8 4 8 1
9 4 9 1
10 5 10 1
11 6 11 1
12 7 12 1
13 8 13 1
14 9 14 1
15 10 17 1
16 11 15 1
17 12 15 1
18 13 16 1
19 14 16 1
20 17 18 1
21 18 20 1
22 19 20 1
23 1 21 1
24 1 22 1
25 2 23 1
26 3 24 1
27 4 25 1
28 5 26 1
29 5 27 1
30 6 28 1
31 6 29 1
32 7 30 1
33 7 31 1
34 8 32 1
35 8 33 1
36 9 34 1
37 9 35 1
38 10 36 1
39 11 37 1
40 11 38 1
41 12 39 1
42 12 40 1
43 13 41 1
44 13 42 1
45 14 43 1
46 14 44 1
47 15 45 1
48 15 46 1
49 16 47 1
50 16 48 1
51 17 49 1
52 17 50 1
53 18 51 1
54 18 52 1
55 19 53 1
56 19 54 1
57 20 55 1
58 20 56 1
@<TRIPOS>MOLECULE
FDBD00926
41 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.1059 -0.1835 -0.0781 O.3 1 UNK -0.3621
2 N 3.9166 -0.6273 -0.0129 N.4 1 UNK 0.2325
3 C -0.1675 -0.0764 0.5436 C.3 1 UNK 0.1089
4 C1 -0.7987 1.2595 0.2106 C.ar 1 UNK -0.0145
5 C2 -1.0612 -1.2529 0.2017 C.ar 1 UNK -0.0145
6 C3 1.9875 0.8427 0.3586 C.3 1 UNK 0.0887
7 C4 3.3251 0.6689 -0.3428 C.3 1 UNK -0.0084
8 C5 -1.6592 1.8446 1.1223 C.ar 1 UNK -0.0558
9 C6 -2.0113 -1.6643 1.1181 C.ar 1 UNK -0.0558
10 C7 -0.4999 1.8642 -0.9973 C.ar 1 UNK -0.0558
11 C8 -0.9042 -1.8847 -1.0181 C.ar 1 UNK -0.0558
12 C9 4.0963 -0.7539 1.4330 C.3 1 UNK -0.0433
13 C10 5.1945 -0.7967 -0.7036 C.3 1 UNK -0.0433
14 C11 -2.2403 3.0751 0.8160 C.ar 1 UNK -0.0614
15 C12 -2.8336 -2.7463 0.8037 C.ar 1 UNK -0.0614
16 C13 -1.0810 3.0948 -1.3036 C.ar 1 UNK -0.0614
17 C14 -1.7266 -2.9666 -1.3326 C.ar 1 UNK -0.0614
18 C15 -1.9512 3.7001 -0.3970 C.ar 1 UNK -0.0617
19 C16 -2.6913 -3.3973 -0.4216 C.ar 1 UNK -0.0617
20 H 3.2809 -1.3614 -0.3250 H 1 UNK 0.2028
21 H1 -0.0353 -0.1135 1.6047 H 1 UNK 0.0697
22 H2 2.1246 0.7728 1.4175 H 1 UNK 0.0614
23 H3 1.5750 1.8016 0.1235 H 1 UNK 0.0614
24 H4 3.1774 0.7286 -1.4009 H 1 UNK 0.0837
25 H5 3.9880 1.4428 -0.0165 H 1 UNK 0.0837
26 H6 -1.8686 1.3765 2.0179 H 1 UNK 0.0621
27 H7 -2.1107 -1.1774 2.0226 H 1 UNK 0.0621
28 H8 0.1448 1.4106 -1.6634 H 1 UNK 0.0621
29 H9 -0.1883 -1.5602 -1.6868 H 1 UNK 0.0621
30 H10 4.7616 0.0099 1.7780 H 1 UNK 0.0777
31 H11 4.5092 -1.7150 1.6583 H 1 UNK 0.0777
32 H12 3.1496 -0.6492 1.9206 H 1 UNK 0.0777
33 H13 5.8747 -0.0336 -0.3875 H 1 UNK 0.0777
34 H14 5.0415 -0.7229 -1.7600 H 1 UNK 0.0777
35 H15 5.6023 -1.7576 -0.4686 H 1 UNK 0.0777
36 H16 -2.8841 3.5230 1.4868 H 1 UNK 0.0618
37 H17 -3.5472 -3.0651 1.4776 H 1 UNK 0.0618
38 H18 -0.8671 3.5574 -2.2010 H 1 UNK 0.0618
39 H19 -1.6214 -3.4484 -2.2392 H 1 UNK 0.0618
40 H20 -2.3812 4.6105 -0.6237 H 1 UNK 0.0618
41 H21 -3.2998 -4.1977 -0.6543 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 1
2 1 6 1
3 2 7 1
4 2 12 1
5 2 13 1
6 3 4 1
7 3 5 1
8 4 8 ar
9 4 10 ar
10 5 9 ar
11 5 11 ar
12 6 7 1
13 8 14 ar
14 9 15 ar
15 10 16 ar
16 11 17 ar
17 14 18 ar
18 15 19 ar
19 16 18 ar
20 17 19 ar
21 2 20 1
22 3 21 1
23 6 22 1
24 6 23 1
25 7 24 1
26 7 25 1
27 8 26 1
28 9 27 1
29 10 28 1
30 11 29 1
31 12 30 1
32 12 31 1
33 12 32 1
34 13 33 1
35 13 34 1
36 13 35 1
37 14 36 1
38 15 37 1
39 16 38 1
40 17 39 1
41 18 40 1
42 19 41 1
@<TRIPOS>MOLECULE
FDBD00927
98 101 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -4.4445 -3.9597 1.6321 F 1 UNK -0.2455
2 O -3.1837 3.9132 1.6928 O.3 1 UNK -0.3915
3 O1 -6.0487 2.9382 -2.0065 O.3 1 UNK -0.3913
4 O2 3.2498 0.9488 -1.8221 O.2 1 UNK -0.2753
5 O3 -7.0637 -0.9248 -0.6233 O.co2 1 UNK -0.5497
6 O4 -5.8114 -0.1372 -2.3621 O.co2 1 UNK -0.5497
7 N -0.2819 0.8476 0.7722 N.4 1 UNK 0.2408
8 N1 4.0793 0.5986 0.3300 N.am 1 UNK -0.3120
9 C 0.8923 1.4455 0.3953 C.3 1 UNK -0.0065
10 C1 -1.4202 1.5450 1.3594 C.3 1 UNK -0.0290
11 C2 -0.2182 -0.4959 0.5083 C.3 1 UNK -0.0137
12 C3 1.1180 2.8986 0.5579 C.3 1 UNK -0.0028
13 C4 -2.4234 2.0665 0.3226 C.3 1 UNK 0.0136
14 C5 1.7181 0.4689 -0.1160 C.3 1 UNK 0.0866
15 C6 1.0155 -0.7594 -0.0444 C.3 1 UNK 0.0214
16 C7 -3.6328 2.7875 0.9348 C.3 1 UNK 0.0624
17 C8 -4.6301 3.2992 -0.1127 C.3 1 UNK -0.0002
18 C9 -1.3169 -1.3954 0.8005 C.3 1 UNK 0.0026
19 C10 2.2846 3.2272 1.5178 C.3 1 UNK -0.0575
20 C11 1.3366 3.6318 -0.7856 C.3 1 UNK -0.0575
21 C12 1.4396 -2.0717 -0.4494 C.3 1 UNK -0.0322
22 C13 -5.1990 2.2528 -1.0808 C.3 1 UNK 0.0626
23 C14 3.0436 0.7036 -0.6179 C.2 1 UNK 0.2222
24 C15 -2.2975 -1.6345 -0.1624 C.3 1 UNK -0.0425
25 C16 -1.3928 -2.0227 2.0441 C.3 1 UNK -0.0425
26 C17 -6.0382 1.1806 -0.3869 C.3 1 UNK 0.0130
27 C18 2.0976 -2.9030 0.4572 C.3 1 UNK -0.0497
28 C19 1.1932 -2.5142 -1.7492 C.3 1 UNK -0.0497
29 C20 -3.3540 -2.5009 0.1185 C.3 1 UNK -0.0213
30 C21 -2.4492 -2.8890 2.3249 C.3 1 UNK -0.0213
31 C22 2.5094 -4.1763 0.0641 C.3 1 UNK -0.0528
32 C23 1.6049 -3.7878 -2.1422 C.3 1 UNK -0.0528
33 C24 -3.4298 -3.1282 1.3621 C.3 1 UNK 0.1010
34 C25 5.4771 0.7374 0.1398 C.3 1 UNK 0.0231
35 C26 2.2630 -4.6188 -1.2354 C.3 1 UNK -0.0530
36 C27 -6.3250 -0.0825 -1.2116 C.2 1 UNK 0.0442
37 C28 5.9837 1.0171 -1.1295 C.3 1 UNK -0.0345
38 C29 6.3461 0.5952 1.2217 C.3 1 UNK -0.0345
39 C30 7.3591 1.1542 -1.3169 C.3 1 UNK -0.0514
40 C31 7.7215 0.7324 1.0341 C.3 1 UNK -0.0514
41 C32 8.2280 1.0120 -0.2352 C.3 1 UNK -0.0529
42 H -2.5497 3.6182 2.3651 H 1 UNK 0.2098
43 H1 -5.5405 3.6269 -2.4630 H 1 UNK 0.2098
44 H2 -1.0968 1.2841 1.2032 H 1 UNK 0.2039
45 H3 3.7935 0.4018 1.2513 H 1 UNK 0.1490
46 H4 1.4686 2.3439 0.3199 H 1 UNK 0.0861
47 H5 -1.0529 2.3772 1.9229 H 1 UNK 0.0815
48 H6 -1.9403 0.8371 1.9703 H 1 UNK 0.0815
49 H7 -0.7282 -1.4357 0.5485 H 1 UNK 0.0857
50 H8 0.2104 3.2593 0.9950 H 1 UNK 0.0350
51 H9 -2.7805 1.2351 -0.2485 H 1 UNK 0.0342
52 H10 -1.9047 2.7847 -0.2775 H 1 UNK 0.0342
53 H11 2.7046 0.4376 -0.5293 H 1 UNK 0.0455
54 H12 1.5998 -1.5691 -0.4290 H 1 UNK 0.0368
55 H13 -4.1335 2.0656 1.5457 H 1 UNK 0.0596
56 H14 -4.1348 4.0471 -0.6959 H 1 UNK 0.0315
57 H15 -5.4701 3.6571 0.4452 H 1 UNK 0.0315
58 H16 -1.9479 -0.6194 1.1808 H 1 UNK 0.0356
59 H17 3.2028 2.8737 1.0973 H 1 UNK 0.0234
60 H18 2.1165 2.7492 2.4602 H 1 UNK 0.0234
61 H19 2.3419 4.2861 1.6602 H 1 UNK 0.0234
62 H20 2.2413 3.2838 -1.2387 H 1 UNK 0.0234
63 H21 1.4078 4.6848 -0.6098 H 1 UNK 0.0234
64 H22 0.5119 3.4341 -1.4381 H 1 UNK 0.0234
65 H23 1.3880 -1.1728 0.1288 H 1 UNK 0.0306
66 H24 -4.3723 1.7614 -1.5498 H 1 UNK 0.0598
67 H25 -1.7966 -2.0269 -1.0226 H 1 UNK 0.0271
68 H26 -2.7789 -0.6844 -0.2644 H 1 UNK 0.0271
69 H27 -1.4258 -1.2466 2.7800 H 1 UNK 0.0271
70 H28 -0.5388 -2.6673 2.0469 H 1 UNK 0.0271
71 H29 -6.9773 1.6196 -0.1218 H 1 UNK 0.0350
72 H30 -5.4576 0.8546 0.4507 H 1 UNK 0.0350
73 H31 1.4386 -3.0349 1.2898 H 1 UNK 0.0268
74 H32 3.0198 -2.3906 0.6360 H 1 UNK 0.0268
75 H33 1.6698 -1.8186 -2.4079 H 1 UNK 0.0268
76 H34 0.1258 -2.5775 -1.7893 H 1 UNK 0.0268
77 H35 -3.3211 -3.2769 -0.6174 H 1 UNK 0.0293
78 H36 -4.2080 -1.8563 0.1157 H 1 UNK 0.0293
79 H37 -2.9501 -2.4966 3.1851 H 1 UNK 0.0293
80 H38 -1.9677 -3.8391 2.4269 H 1 UNK 0.0293
81 H39 2.0330 -4.8720 0.7228 H 1 UNK 0.0265
82 H40 3.5768 -4.1128 0.1040 H 1 UNK 0.0265
83 H41 2.2638 -3.6562 -2.9749 H 1 UNK 0.0265
84 H42 0.6827 -4.3002 -2.3209 H 1 UNK 0.0265
85 H43 -2.8932 -3.8588 0.7937 H 1 UNK 0.0651
86 H44 5.4605 -0.3096 0.3600 H 1 UNK 0.0498
87 H45 1.6773 -5.5104 -1.1523 H 1 UNK 0.0265
88 H46 3.2435 -4.7116 -1.6537 H 1 UNK 0.0265
89 H47 5.5358 1.9362 -1.4452 H 1 UNK 0.0283
90 H48 5.7459 0.1364 -1.6887 H 1 UNK 0.0283
91 H49 6.1850 -0.3845 1.6207 H 1 UNK 0.0283
92 H50 6.0989 1.4276 1.8469 H 1 UNK 0.0283
93 H51 7.5203 2.1339 -1.7159 H 1 UNK 0.0266
94 H52 7.6063 0.3217 -1.9419 H 1 UNK 0.0266
95 H53 8.1695 -0.1866 1.3498 H 1 UNK 0.0266
96 H54 7.9592 1.6132 1.5932 H 1 UNK 0.0266
97 H55 8.7739 1.9288 -0.1549 H 1 UNK 0.0265
98 H56 8.7818 0.1295 -0.4789 H 1 UNK 0.0265
@<TRIPOS>BOND
1 1 33 1
2 2 16 1
3 3 22 1
4 4 23 2
5 5 36 ar
6 6 36 ar
7 7 9 1
8 7 10 1
9 7 11 1
10 8 23 am
11 8 34 1
12 9 12 1
13 9 14 1
14 10 13 1
15 11 15 1
16 11 18 1
17 12 19 1
18 12 20 1
19 13 16 1
20 14 15 1
21 14 23 1
22 15 21 1
23 16 17 1
24 17 22 1
25 18 24 1
26 18 25 1
27 21 27 1
28 21 28 1
29 22 26 1
30 24 29 1
31 25 30 1
32 26 36 1
33 27 31 1
34 28 32 1
35 29 33 1
36 30 33 1
37 31 35 1
38 32 35 1
39 34 37 1
40 34 38 1
41 37 39 1
42 38 40 1
43 39 41 1
44 40 41 1
45 2 42 1
46 3 43 1
47 7 44 1
48 8 45 1
49 9 46 1
50 10 47 1
51 10 48 1
52 11 49 1
53 12 50 1
54 13 51 1
55 13 52 1
56 14 53 1
57 15 54 1
58 16 55 1
59 17 56 1
60 17 57 1
61 18 58 1
62 19 59 1
63 19 60 1
64 19 61 1
65 20 62 1
66 20 63 1
67 20 64 1
68 21 65 1
69 22 66 1
70 24 67 1
71 24 68 1
72 25 69 1
73 25 70 1
74 26 71 1
75 26 72 1
76 27 73 1
77 27 74 1
78 28 75 1
79 28 76 1
80 29 77 1
81 29 78 1
82 30 79 1
83 30 80 1
84 31 81 1
85 31 82 1
86 32 83 1
87 32 84 1
88 33 85 1
89 34 86 1
90 35 87 1
91 35 88 1
92 37 89 1
93 37 90 1
94 38 91 1
95 38 92 1
96 39 93 1
97 39 94 1
98 40 95 1
99 40 96 1
100 41 97 1
101 41 98 1
@<TRIPOS>MOLECULE
FDBD00928
19 18 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P 1.5480 0.3322 -0.0356 P.3 1 UNK 0.3707
2 P1 -1.6453 0.2012 0.0356 P.3 1 UNK 0.3707
3 O -0.0313 -1.1769 -1.3984 O.3 1 UNK -0.3673
4 O1 2.6853 -0.7869 -0.2932 O.3 1 UNK -0.3217
5 O2 1.7385 0.7016 1.5270 O.3 1 UNK -0.3217
6 O3 -1.5052 1.4899 -0.9292 O.3 1 UNK -0.3217
7 O4 -1.6135 0.8339 1.5219 O.3 1 UNK -0.3217
8 O5 1.5833 1.5005 -0.9756 O.2 1 UNK -0.2552
9 O6 -2.8014 -0.7042 -0.2696 O.2 1 UNK -0.2552
10 C -0.0112 -0.6129 -0.0867 C.3 1 UNK 0.2643
11 C1 0.0529 -1.7784 0.9038 C.3 1 UNK -0.0129
12 H -0.0720 -0.4649 -2.0559 H 1 UNK 0.2117
13 H1 3.5599 -0.3675 -0.2826 H 1 UNK 0.2198
14 H2 2.5558 1.2113 1.6414 H 1 UNK 0.2198
15 H3 -2.3373 1.9883 -0.9258 H 1 UNK 0.2198
16 H4 -2.4481 1.2974 1.6939 H 1 UNK 0.2198
17 H5 0.0697 -1.3966 1.9032 H 1 UNK 0.0269
18 H6 0.9398 -2.3498 0.7253 H 1 UNK 0.0269
19 H7 -0.8060 -2.4034 0.7752 H 1 UNK 0.0269
@<TRIPOS>BOND
1 1 4 1
2 1 5 1
3 1 8 2
4 1 10 1
5 2 6 1
6 2 7 1
7 2 9 2
8 2 10 1
9 3 10 1
10 10 11 1
11 3 12 1
12 4 13 1
13 5 14 1
14 6 15 1
15 7 16 1
16 11 17 1
17 11 18 1
18 11 19 1
@<TRIPOS>MOLECULE
FDBD00929
140 148 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 9.6712 -8.5754 0.7930 C.3 1 UNK 0.1626
2 C1 8.8315 -8.6516 -0.4978 C.3 1 UNK 0.0270
3 C2 8.0402 -7.3383 -0.6415 C.3 1 UNK 0.0884
4 C3 7.1883 -7.1173 0.6269 C.3 1 UNK 0.1136
5 C4 8.1473 -7.1067 1.8350 C.3 1 UNK 0.0875
6 O 8.8310 -8.3634 1.9372 O.3 1 UNK -0.3456
7 O1 7.2414 -7.3599 -1.8275 O.3 1 UNK -0.3890
8 O2 6.2304 -8.1696 0.8118 O.3 1 UNK -0.3403
9 C5 7.3514 -6.8472 3.1277 C.3 1 UNK -0.0361
10 C6 13.8172 -10.3610 0.8346 C.3 1 UNK 0.1626
11 O3 13.1798 -9.0861 0.6740 O.3 1 UNK -0.3456
12 C7 12.4615 -8.7333 1.8627 C.3 1 UNK 0.0875
13 C8 11.2902 -9.7166 2.0850 C.3 1 UNK 0.1134
14 C9 11.9086 -11.1107 2.3031 C.3 1 UNK 0.0884
15 C10 12.7761 -11.4748 1.0821 C.3 1 UNK 0.0270
16 C11 26.5877 -10.0645 -0.1011 C.3 1 UNK 0.0774
17 C12 25.0773 -10.3571 0.0389 C.3 1 UNK -0.0081
18 C13 27.0493 -8.8452 0.7234 C.3 1 UNK 0.0295
19 C14 24.2429 -9.0973 -0.2715 C.3 1 UNK -0.0276
20 C15 24.6786 -11.5037 -0.9123 C.3 1 UNK -0.0470
21 C16 26.1388 -7.6223 0.4484 C.3 1 UNK 0.0641
22 C17 27.1011 -9.1646 2.2311 C.3 1 UNK -0.0540
23 C18 22.7286 -9.3834 -0.1546 C.3 1 UNK -0.0258
24 C19 24.6588 -7.9688 0.6913 C.3 1 UNK -0.0225
25 C20 23.1766 -11.8108 -0.7648 C.3 1 UNK -0.0493
26 C21 22.3535 -10.5506 -1.0974 C.3 1 UNK -0.0330
27 C22 21.9662 -8.1007 -0.5583 C.3 1 UNK -0.0448
28 C23 22.3669 -9.7504 1.3000 C.3 1 UNK -0.0590
29 C24 20.8508 -10.8921 -0.9983 C.3 1 UNK -0.0232
30 C25 20.7032 -8.3880 -1.3974 C.3 1 UNK -0.0260
31 C26 19.9653 -9.6322 -0.8671 C.3 1 UNK 0.0620
32 O4 26.4926 -6.5152 1.2828 O.3 1 UNK -0.3911
33 C27 26.9977 -9.6945 -1.5399 C.3 1 UNK -0.0226
34 C28 28.2876 -8.8596 -1.3816 C.3 1 UNK -0.0431
35 C29 28.4558 -8.6134 0.1339 C.3 1 UNK -0.0057
36 C30 29.0295 -7.2582 0.4408 C.2 1 UNK -0.0221
37 C31 29.1647 -6.2370 -0.4036 C.2 1 UNK 0.0252
38 C32 29.7568 -5.2366 0.4843 C.2 1 UNK 0.3323
39 O5 29.9658 -5.6078 1.7453 O.3 1 UNK -0.4571
40 C33 29.5123 -6.9705 1.8355 C.3 1 UNK 0.1147
41 O6 30.0444 -4.1180 0.0912 O.2 1 UNK -0.2456
42 O7 18.7591 -9.7994 -1.6214 O.3 1 UNK -0.3480
43 C34 17.9518 -10.8459 -1.0696 C.3 1 UNK 0.1624
44 C35 17.4324 -10.4310 0.3247 C.3 1 UNK 0.0270
45 C36 16.4887 -11.5170 0.8781 C.3 1 UNK 0.0884
46 C37 15.3867 -11.8113 -0.1602 C.3 1 UNK 0.1134
47 C38 16.0565 -12.1830 -1.4988 C.3 1 UNK 0.0875
48 O8 16.8597 -11.0916 -1.9660 O.3 1 UNK -0.3456
49 O9 17.2293 -12.7091 1.1548 O.3 1 UNK -0.3890
50 O10 14.5675 -10.6501 -0.3499 O.3 1 UNK -0.3429
51 C39 14.9745 -12.5102 -2.5447 C.3 1 UNK -0.0361
52 C40 11.9788 -7.2724 1.7865 C.3 1 UNK -0.0361
53 O11 10.4219 -9.7844 0.9432 O.3 1 UNK -0.3429
54 O12 10.8737 -12.0838 2.4675 O.3 1 UNK -0.3890
55 C41 5.1938 -8.0945 -0.1723 C.3 1 UNK 0.1884
56 O13 4.4737 -6.8625 -0.0303 O.3 1 UNK -0.3405
57 C42 3.5020 -6.7222 -1.0749 C.3 1 UNK 0.1130
58 C43 2.4385 -7.8350 -0.9713 C.3 1 UNK 0.1119
59 C44 3.1302 -9.2085 -1.0644 C.3 1 UNK 0.1141
60 C45 4.2406 -9.2935 -0.0001 C.3 1 UNK 0.1341
61 O14 2.1714 -10.2461 -0.8429 O.3 1 UNK -0.3864
62 C46 2.8220 -5.3463 -0.9466 C.3 1 UNK 0.0730
63 O15 4.9708 -10.5115 -0.1685 O.3 1 UNK -0.3841
64 O16 1.4961 -7.7059 -2.0395 O.3 1 UNK -0.3865
65 O17 3.7932 -4.3136 -1.1345 O.3 1 UNK -0.3924
66 O18 27.3233 -11.2273 0.2954 O.3 1 UNK -0.3876
67 H 10.3436 -7.7462 0.7209 H 1 UNK 0.0910
68 H1 8.1536 -9.4774 -0.4396 H 1 UNK 0.0340
69 H2 9.4709 -8.7900 -1.3445 H 1 UNK 0.0340
70 H3 8.7174 -6.5156 -0.7387 H 1 UNK 0.0622
71 H4 6.6523 -6.1962 0.5311 H 1 UNK 0.0649
72 H5 8.8682 -6.3283 1.6962 H 1 UNK 0.0621
73 H6 6.6107 -8.0953 -1.7792 H 1 UNK 0.2099
74 H7 6.6309 -7.6262 3.2654 H 1 UNK 0.0255
75 H8 6.8489 -5.9054 3.0542 H 1 UNK 0.0255
76 H9 8.0215 -6.8297 3.9617 H 1 UNK 0.0255
77 H10 14.4658 -10.3236 1.6848 H 1 UNK 0.0910
78 H11 13.1155 -8.8089 2.7062 H 1 UNK 0.0621
79 H12 10.7091 -9.3857 2.9203 H 1 UNK 0.0649
80 H13 12.5143 -11.0980 3.1851 H 1 UNK 0.0622
81 H14 13.2814 -12.3996 1.2675 H 1 UNK 0.0340
82 H15 12.1509 -11.5745 0.2195 H 1 UNK 0.0340
83 H16 24.8791 -10.6490 1.0490 H 1 UNK 0.0331
84 H17 24.4320 -8.7960 -1.2806 H 1 UNK 0.0310
85 H18 25.2448 -12.3786 -0.6698 H 1 UNK 0.0269
86 H19 24.8800 -11.2098 -1.9212 H 1 UNK 0.0269
87 H20 26.2801 -7.3535 -0.5776 H 1 UNK 0.0600
88 H21 26.1075 -9.3176 2.5976 H 1 UNK 0.0237
89 H22 27.5520 -8.3469 2.7536 H 1 UNK 0.0237
90 H23 27.6797 -10.0508 2.3883 H 1 UNK 0.0237
91 H24 24.5277 -8.2935 1.7024 H 1 UNK 0.0293
92 H25 24.0522 -7.1045 0.5184 H 1 UNK 0.0293
93 H26 22.9726 -12.1137 0.2410 H 1 UNK 0.0268
94 H27 22.9080 -12.5975 -1.4385 H 1 UNK 0.0268
95 H28 22.5740 -10.2322 -2.0948 H 1 UNK 0.0307
96 H29 22.6227 -7.4803 -1.1319 H 1 UNK 0.0271
97 H30 21.6486 -7.6203 0.3435 H 1 UNK 0.0271
98 H31 22.8920 -10.6380 1.5850 H 1 UNK 0.0235
99 H32 21.3130 -9.9204 1.3735 H 1 UNK 0.0235
100 H33 22.6448 -8.9473 1.9501 H 1 UNK 0.0235
101 H34 20.6955 -11.5116 -0.1398 H 1 UNK 0.0293
102 H35 20.5710 -11.3937 -1.9011 H 1 UNK 0.0293
103 H36 20.9888 -8.5566 -2.4147 H 1 UNK 0.0290
104 H37 20.0473 -7.5454 -1.3294 H 1 UNK 0.0290
105 H38 19.7377 -9.4973 0.1697 H 1 UNK 0.0597
106 H39 26.3649 -6.7578 2.2133 H 1 UNK 0.2098
107 H40 26.2312 -9.1174 -2.0134 H 1 UNK 0.0293
108 H41 27.1495 -10.5595 -2.1512 H 1 UNK 0.0293
109 H42 28.1934 -7.9287 -1.9007 H 1 UNK 0.0272
110 H43 29.1351 -9.3684 -1.7912 H 1 UNK 0.0272
111 H44 29.1708 -9.2756 0.5757 H 1 UNK 0.0354
112 H45 28.9202 -6.1703 -1.4040 H 1 UNK 0.0689
113 H46 30.3134 -7.6254 2.1081 H 1 UNK 0.0746
114 H47 28.7590 -7.1162 2.5813 H 1 UNK 0.0746
115 H48 18.5284 -11.7397 -0.9534 H 1 UNK 0.0910
116 H49 16.9003 -9.5062 0.2442 H 1 UNK 0.0340
117 H50 18.2628 -10.3142 0.9893 H 1 UNK 0.0340
118 H51 16.0392 -11.1712 1.7854 H 1 UNK 0.0622
119 H52 14.7743 -12.6172 0.1868 H 1 UNK 0.0649
120 H53 16.6812 -13.0389 -1.3502 H 1 UNK 0.0621
121 H54 17.6411 -13.0309 0.3376 H 1 UNK 0.2099
122 H55 14.3506 -11.6536 -2.6924 H 1 UNK 0.0255
123 H56 14.3796 -13.3293 -2.1982 H 1 UNK 0.0255
124 H57 15.4416 -12.7751 -3.4702 H 1 UNK 0.0255
125 H58 11.3197 -7.1576 0.9514 H 1 UNK 0.0255
126 H59 12.8216 -6.6240 1.6674 H 1 UNK 0.0255
127 H60 11.4598 -7.0208 2.6877 H 1 UNK 0.0255
128 H61 10.3186 -12.1029 1.6723 H 1 UNK 0.2099
129 H62 5.6255 -8.1258 -1.1508 H 1 UNK 0.0938
130 H63 3.9908 -6.8022 -2.0234 H 1 UNK 0.0647
131 H64 1.9257 -7.7495 -0.0361 H 1 UNK 0.0647
132 H65 3.5583 -9.3274 -2.0378 H 1 UNK 0.0648
133 H66 3.8069 -9.2737 0.9779 H 1 UNK 0.0671
134 H67 1.7805 -10.1423 0.0387 H 1 UNK 0.2100
135 H68 2.3866 -5.2533 0.0264 H 1 UNK 0.0584
136 H69 2.0579 -5.2561 -1.6902 H 1 UNK 0.0584
137 H70 5.3652 -10.5322 -1.0545 H 1 UNK 0.2101
138 H71 1.9578 -7.7830 -2.8891 H 1 UNK 0.2100
139 H72 4.4861 -4.3949 -0.4606 H 1 UNK 0.2095
140 H73 27.0760 -11.4733 1.2005 H 1 UNK 0.2102
@<TRIPOS>BOND
1 1 2 1
2 1 6 1
3 53 1 1
4 2 3 1
5 3 4 1
6 3 7 1
7 5 4 1
8 4 8 1
9 6 5 1
10 5 9 1
11 10 11 1
12 10 15 1
13 50 10 1
14 11 12 1
15 12 13 1
16 12 52 1
17 14 13 1
18 13 53 1
19 15 14 1
20 14 54 1
21 17 16 1
22 16 18 1
23 16 33 1
24 16 66 1
25 19 17 1
26 20 17 1
27 21 18 1
28 18 22 1
29 18 35 1
30 23 19 1
31 19 24 1
32 25 20 1
33 24 21 1
34 21 32 1
35 26 23 1
36 27 23 1
37 23 28 1
38 26 25 1
39 29 26 1
40 30 27 1
41 31 29 1
42 31 30 1
43 42 31 1
44 33 34 1
45 35 34 1
46 35 36 1
47 36 37 2
48 36 40 1
49 37 38 1
50 39 38 1
51 38 41 2
52 40 39 1
53 43 42 1
54 44 43 1
55 43 48 1
56 45 44 1
57 46 45 1
58 45 49 1
59 46 47 1
60 46 50 1
61 47 48 1
62 47 51 1
63 8 55 1
64 55 56 1
65 55 60 1
66 56 57 1
67 57 58 1
68 57 62 1
69 58 59 1
70 58 64 1
71 59 60 1
72 59 61 1
73 60 63 1
74 62 65 1
75 1 67 1
76 2 68 1
77 2 69 1
78 3 70 1
79 4 71 1
80 5 72 1
81 7 73 1
82 9 74 1
83 9 75 1
84 9 76 1
85 10 77 1
86 12 78 1
87 13 79 1
88 14 80 1
89 15 81 1
90 15 82 1
91 17 83 1
92 19 84 1
93 20 85 1
94 20 86 1
95 21 87 1
96 22 88 1
97 22 89 1
98 22 90 1
99 24 91 1
100 24 92 1
101 25 93 1
102 25 94 1
103 26 95 1
104 27 96 1
105 27 97 1
106 28 98 1
107 28 99 1
108 28 100 1
109 29 101 1
110 29 102 1
111 30 103 1
112 30 104 1
113 31 105 1
114 32 106 1
115 33 107 1
116 33 108 1
117 34 109 1
118 34 110 1
119 35 111 1
120 37 112 1
121 40 113 1
122 40 114 1
123 43 115 1
124 44 116 1
125 44 117 1
126 45 118 1
127 46 119 1
128 47 120 1
129 49 121 1
130 51 122 1
131 51 123 1
132 51 124 1
133 52 125 1
134 52 126 1
135 52 127 1
136 54 128 1
137 55 129 1
138 57 130 1
139 58 131 1
140 59 132 1
141 60 133 1
142 61 134 1
143 62 135 1
144 62 136 1
145 63 137 1
146 64 138 1
147 65 139 1
148 66 140 1
@<TRIPOS>MOLECULE
FDBD00930
20 19 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.4589 -1.1202 -0.0527 O.co2 1 UNK -0.5498
2 O1 1.9133 0.8595 -1.0276 O.co2 1 UNK -0.5498
3 N -2.3980 1.2971 -0.5037 N.4 1 UNK 0.2236
4 C -0.2827 1.1223 0.7656 C.3 1 UNK -0.0009
5 C1 -1.2538 0.4288 -0.2115 C.3 1 UNK -0.0055
6 C2 0.9660 0.3164 1.1273 C.3 1 UNK -0.0078
7 C3 -1.7219 -0.9048 0.3098 C.2 1 UNK -0.0436
8 C4 1.8097 0.0697 -0.0981 C.2 1 UNK 0.0420
9 C5 -1.4914 -2.0689 -0.3091 C.2 1 UNK -0.0974
10 H -2.0631 2.1942 -0.8550 H 1 UNK 0.2000
11 H1 -2.9382 1.4460 0.3486 H 1 UNK 0.2000
12 H2 -2.9889 0.8553 -1.2080 H 1 UNK 0.2000
13 H3 -0.8157 1.3300 1.6699 H 1 UNK 0.0327
14 H4 0.0666 2.0000 0.2630 H 1 UNK 0.0327
15 H5 -0.7169 0.2465 -1.1189 H 1 UNK 0.0897
16 H6 0.6698 -0.6228 1.5456 H 1 UNK 0.0327
17 H7 1.5421 0.8717 1.8376 H 1 UNK 0.0327
18 H8 -2.2511 -0.9218 1.1956 H 1 UNK 0.0622
19 H9 -0.9652 -2.0861 -1.1967 H 1 UNK 0.0534
20 H10 -1.8399 -2.9493 0.1013 H 1 UNK 0.0534
@<TRIPOS>BOND
1 1 8 ar
2 2 8 ar
3 3 5 1
4 4 5 1
5 4 6 1
6 5 7 1
7 6 8 1
8 7 9 2
9 3 10 1
10 3 11 1
11 3 12 1
12 4 13 1
13 4 14 1
14 5 15 1
15 6 16 1
16 6 17 1
17 7 18 1
18 9 19 1
19 9 20 1
@<TRIPOS>MOLECULE
FDBD00931
67 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.1064 1.6417 0.9234 O.3 1 UNK -0.4643
2 O1 4.8454 2.4900 -1.2093 O.2 1 UNK -0.2498
3 N 0.4891 0.5672 -0.9424 N.4 1 UNK 0.2353
4 N1 -3.8944 -0.0848 -3.1695 N.1 1 UNK -0.1953
5 C 3.4247 0.6946 -0.4206 C.3 1 UNK 0.1021
6 C1 2.7769 0.8425 -1.8233 C.3 1 UNK 0.0075
7 C2 2.3428 1.1153 0.6102 C.3 1 UNK 0.0075
8 C3 1.4505 0.0860 -1.9403 C.3 1 UNK -0.0306
9 C4 1.0045 0.3892 0.4196 C.3 1 UNK -0.0306
10 C5 -0.7974 -0.1106 -1.0983 C.3 1 UNK -0.0298
11 C6 4.0550 -0.6899 -0.2090 C.ar 1 UNK -0.0302
12 C7 4.5329 1.7204 -0.3110 C.2 1 UNK 0.3181
13 C8 -1.9185 0.7398 -0.4739 C.3 1 UNK 0.0141
14 C9 -3.3638 0.1239 -0.5753 C.3 1 UNK 0.1118
15 C10 3.6262 -1.4981 0.8440 C.ar 1 UNK -0.0575
16 C11 5.0567 -1.1389 -1.0697 C.ar 1 UNK -0.0575
17 C12 -3.3728 -1.2296 0.1764 C.ar 1 UNK -0.0230
18 C13 -4.4623 1.0467 0.0167 C.ar 1 UNK -0.0230
19 C14 4.1991 -2.7553 1.0360 C.ar 1 UNK -0.0615
20 C15 5.6294 -2.3962 -0.8776 C.ar 1 UNK -0.0615
21 C16 -3.6627 -0.0025 -2.0348 C.1 1 UNK 0.0789
22 C17 5.2007 -3.2043 0.1753 C.ar 1 UNK -0.0617
23 C18 6.1762 2.5613 1.1642 C.3 1 UNK 0.0897
24 C19 -3.6433 -2.4100 -0.5159 C.ar 1 UNK -0.0567
25 C20 -4.1075 2.2456 0.6353 C.ar 1 UNK -0.0567
26 C21 -3.1100 -1.2688 1.5458 C.ar 1 UNK -0.0567
27 C22 -5.8046 0.6769 -0.0694 C.ar 1 UNK -0.0567
28 C23 6.7025 2.3491 2.5676 C.3 1 UNK -0.0306
29 C24 -3.6512 -3.6296 0.1611 C.ar 1 UNK -0.0614
30 C25 -5.0951 3.0746 1.1676 C.ar 1 UNK -0.0614
31 C26 -3.1178 -2.4884 2.2227 C.ar 1 UNK -0.0614
32 C27 -6.7920 1.5060 0.4628 C.ar 1 UNK -0.0614
33 C28 -3.3884 -3.6687 1.5302 C.ar 1 UNK -0.0617
34 C29 -6.4372 2.7047 1.0813 C.ar 1 UNK -0.0617
35 H 0.3501 1.5658 -1.0971 H 1 UNK 0.2033
36 H1 3.4557 0.4601 -2.5567 H 1 UNK 0.0331
37 H2 2.5732 1.8813 -1.9791 H 1 UNK 0.0331
38 H3 2.1743 2.1676 0.5147 H 1 UNK 0.0331
39 H4 2.7104 0.8509 1.5797 H 1 UNK 0.0331
40 H5 1.0456 0.2365 -2.9192 H 1 UNK 0.0815
41 H6 1.6318 -0.9546 -1.7693 H 1 UNK 0.0815
42 H7 1.1454 -0.6552 0.6050 H 1 UNK 0.0815
43 H8 0.2954 0.8038 1.1053 H 1 UNK 0.0815
44 H9 -0.7589 -1.0612 -0.6086 H 1 UNK 0.0815
45 H10 -0.9987 -0.2475 -2.1402 H 1 UNK 0.0815
46 H11 -1.9279 1.6889 -0.9678 H 1 UNK 0.0339
47 H12 -1.6958 0.8032 0.5707 H 1 UNK 0.0339
48 H13 2.8852 -1.1659 1.4809 H 1 UNK 0.0621
49 H14 5.3741 -0.5409 -1.8486 H 1 UNK 0.0621
50 H15 3.8819 -3.3533 1.8149 H 1 UNK 0.0618
51 H16 6.3703 -2.7285 -1.5145 H 1 UNK 0.0618
52 H17 5.6246 -4.1344 0.3175 H 1 UNK 0.0618
53 H18 5.8166 3.5641 1.0638 H 1 UNK 0.0694
54 H19 6.9606 2.3967 0.4554 H 1 UNK 0.0694
55 H20 -3.8376 -2.3810 -1.5290 H 1 UNK 0.0621
56 H21 -3.1145 2.5192 0.6991 H 1 UNK 0.0621
57 H22 -2.9098 -0.3956 2.0581 H 1 UNK 0.0621
58 H23 -6.0671 -0.2101 -0.5269 H 1 UNK 0.0621
59 H24 5.9149 2.5147 3.2727 H 1 UNK 0.0262
60 H25 7.5009 3.0359 2.7568 H 1 UNK 0.0262
61 H26 7.0637 1.3467 2.6653 H 1 UNK 0.0262
62 H27 -3.8515 -4.5029 -0.3511 H 1 UNK 0.0618
63 H28 -4.8327 3.9616 1.6253 H 1 UNK 0.0618
64 H29 -2.9234 -2.5175 3.2358 H 1 UNK 0.0618
65 H30 -7.7850 1.2325 0.3989 H 1 UNK 0.0618
66 H31 -3.3941 -4.5710 2.0311 H 1 UNK 0.0618
67 H32 -7.1678 3.3180 1.4751 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 12 1
2 1 23 1
3 2 12 2
4 3 8 1
5 3 9 1
6 3 10 1
7 4 21 3
8 5 6 1
9 5 7 1
10 5 11 1
11 5 12 1
12 6 8 1
13 7 9 1
14 10 13 1
15 11 15 ar
16 11 16 ar
17 13 14 1
18 14 17 1
19 14 18 1
20 14 21 1
21 15 19 ar
22 16 20 ar
23 17 24 ar
24 17 26 ar
25 18 25 ar
26 18 27 ar
27 19 22 ar
28 20 22 ar
29 23 28 1
30 24 29 ar
31 25 30 ar
32 26 31 ar
33 27 32 ar
34 29 33 ar
35 30 34 ar
36 31 33 ar
37 32 34 ar
38 3 35 1
39 6 36 1
40 6 37 1
41 7 38 1
42 7 39 1
43 8 40 1
44 8 41 1
45 9 42 1
46 9 43 1
47 10 44 1
48 10 45 1
49 13 46 1
50 13 47 1
51 15 48 1
52 16 49 1
53 19 50 1
54 20 51 1
55 22 52 1
56 23 53 1
57 23 54 1
58 24 55 1
59 25 56 1
60 26 57 1
61 27 58 1
62 28 59 1
63 28 60 1
64 28 61 1
65 29 62 1
66 30 63 1
67 31 64 1
68 32 65 1
69 33 66 1
70 34 67 1
@<TRIPOS>MOLECULE
FDBD00932
80 82 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.3936 0.5863 0.2147 O.3 1 UNK -0.3391
2 O1 -0.0684 2.7985 -0.4828 O.3 1 UNK -0.3423
3 O2 -2.6273 0.3073 -0.4097 O.3 1 UNK -0.3346
4 O3 -2.9852 -0.5281 1.7760 O.3 1 UNK -0.3381
5 O4 -2.8953 2.7651 -1.5952 O.3 1 UNK -0.3763
6 O5 2.2914 2.5544 1.0529 O.3 1 UNK -0.3864
7 O6 3.9781 -2.1693 -1.4066 O.3 1 UNK -0.3845
8 O7 4.8994 1.5039 1.5227 O.3 1 UNK -0.3855
9 O8 -4.5021 -3.7166 -0.3711 O.3 1 UNK -0.3834
10 O9 -2.0013 -3.9859 0.9775 O.3 1 UNK -0.3864
11 O10 -4.6769 3.4286 0.2550 O.2 1 UNK -0.2978
12 O11 -0.7972 -0.6993 3.4177 O.3 1 UNK -0.3924
13 N 1.3323 -1.0970 -1.9497 N.pl3 1 UNK -0.1049
14 N1 5.9008 -0.1611 -0.6418 N.pl3 1 UNK -0.1049
15 N2 -5.0357 -0.9609 -1.2974 N.4 1 UNK 0.2325
16 N3 0.4382 -2.9783 -0.7533 N.pl3 1 UNK -0.2892
17 N4 -0.2080 -2.5357 -2.8938 N.pl3 1 UNK -0.2892
18 N5 6.8030 -0.5724 1.5462 N.pl3 1 UNK -0.2892
19 N6 8.1743 -0.2516 -0.2459 N.pl3 1 UNK -0.2892
20 C -1.8682 1.3835 0.1096 C.3 1 UNK 0.1501
21 C1 1.7245 0.6485 -0.3060 C.3 1 UNK 0.1293
22 C2 -2.4313 2.7430 -0.2590 C.3 1 UNK 0.1770
23 C3 -0.4854 1.4254 -0.5202 C.3 1 UNK 0.1895
24 C4 2.1447 -0.7465 -0.7712 C.3 1 UNK 0.1727
25 C5 2.6491 1.1951 0.7832 C.3 1 UNK 0.1141
26 C6 3.6194 -0.8039 -1.1786 C.3 1 UNK 0.1337
27 C7 -1.1899 3.6182 -0.0926 C.3 1 UNK 0.0969
28 C8 4.1222 1.1431 0.3777 C.3 1 UNK 0.1228
29 C9 4.5389 -0.2534 -0.0863 C.3 1 UNK 0.1724
30 C10 -3.5901 -0.1630 0.5319 C.3 1 UNK 0.2060
31 C11 -4.4460 -1.3187 -0.0072 C.3 1 UNK 0.0582
32 C12 -3.6294 -2.6132 -0.1185 C.3 1 UNK 0.1305
33 C13 -2.8939 -2.8955 1.1965 C.3 1 UNK 0.1147
34 C14 -2.1188 -1.6623 1.6757 C.3 1 UNK 0.1132
35 C15 -1.1724 4.8945 -0.9184 C.3 1 UNK -0.0354
36 C16 -3.5405 3.1846 0.6470 C.2 1 UNK 0.1570
37 C17 -1.5003 -1.8734 3.0551 C.3 1 UNK 0.0730
38 C18 0.5806 -2.1422 -1.8384 C.cat 1 UNK 0.3769
39 C19 -5.7999 0.2717 -1.1896 C.3 1 UNK -0.0443
40 C20 6.8734 -0.3229 0.1937 C.cat 1 UNK 0.3769
41 H -2.1834 2.4805 -2.1894 H 1 UNK 0.2109
42 H1 1.3575 2.5978 1.3113 H 1 UNK 0.2100
43 H2 3.4080 -2.5424 -2.0970 H 1 UNK 0.2101
44 H3 4.6407 2.3892 1.8232 H 1 UNK 0.2100
45 H4 -4.9827 -3.5655 -1.2000 H 1 UNK 0.2102
46 H5 -2.5032 -4.7589 0.6750 H 1 UNK 0.2100
47 H6 -0.3981 -0.8189 4.2937 H 1 UNK 0.2095
48 H7 -5.6540 -1.7125 -1.6028 H 1 UNK 0.2016
49 H8 -4.2849 -0.8230 -1.9740 H 1 UNK 0.2016
50 H9 0.9493 -2.8071 0.0705 H 1 UNK 0.2546
51 H10 -0.1747 -3.7472 -0.8014 H 1 UNK 0.2546
52 H11 -0.1996 -2.0213 -3.7332 H 1 UNK 0.2546
53 H12 -0.7811 -3.3318 -2.8101 H 1 UNK 0.2546
54 H13 5.9264 -0.6473 1.9880 H 1 UNK 0.2546
55 H14 7.6293 -0.6758 2.0713 H 1 UNK 0.2546
56 H15 8.3639 -0.0774 -1.1961 H 1 UNK 0.2546
57 H16 8.9161 -0.3748 0.3896 H 1 UNK 0.2546
58 H17 -1.8706 1.2148 1.1662 H 1 UNK 0.0682
59 H18 1.7805 1.3031 -1.1505 H 1 UNK 0.0661
60 H19 -0.4851 1.0693 -1.5292 H 1 UNK 0.0938
61 H20 1.9982 -1.4264 0.0419 H 1 UNK 0.0784
62 H21 2.5289 0.5808 1.6510 H 1 UNK 0.0648
63 H22 3.7389 -0.2062 -2.0580 H 1 UNK 0.0667
64 H23 -1.1638 3.9503 0.9242 H 1 UNK 0.0628
65 H24 4.2805 1.8151 -0.4398 H 1 UNK 0.0657
66 H25 4.4846 -0.9119 0.7554 H 1 UNK 0.0784
67 H26 -4.2484 0.6627 0.7043 H 1 UNK 0.0970
68 H27 -5.2385 -1.4959 0.6895 H 1 UNK 0.0928
69 H28 -2.9271 -2.4939 -0.9169 H 1 UNK 0.0679
70 H29 -3.6043 -3.1395 1.9585 H 1 UNK 0.0648
71 H30 -1.3472 -1.4985 0.9528 H 1 UNK 0.0647
72 H31 -1.1968 4.6464 -1.9590 H 1 UNK 0.0256
73 H32 -0.2808 5.4458 -0.7040 H 1 UNK 0.0256
74 H33 -2.0273 5.4895 -0.6735 H 1 UNK 0.0256
75 H34 -3.3375 3.2889 1.6535 H 1 UNK 0.1059
76 H35 -2.2719 -2.0673 3.7706 H 1 UNK 0.0584
77 H36 -0.8316 -2.7084 3.0327 H 1 UNK 0.0584
78 H37 -6.5915 0.1398 -0.4819 H 1 UNK 0.0777
79 H38 -6.2131 0.5199 -2.1449 H 1 UNK 0.0777
80 H39 -5.1573 1.0623 -0.8627 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 21 1
2 1 23 1
3 2 23 1
4 2 27 1
5 3 20 1
6 3 30 1
7 4 30 1
8 4 34 1
9 5 22 1
10 6 25 1
11 7 26 1
12 8 28 1
13 9 32 1
14 10 33 1
15 11 36 2
16 12 37 1
17 13 24 1
18 13 38 2
19 14 29 1
20 14 40 2
21 15 31 1
22 15 39 1
23 16 38 1
24 17 38 1
25 18 40 1
26 19 40 1
27 20 22 1
28 20 23 1
29 21 24 1
30 21 25 1
31 22 27 1
32 22 36 1
33 24 26 1
34 25 28 1
35 26 29 1
36 27 35 1
37 28 29 1
38 30 31 1
39 31 32 1
40 32 33 1
41 33 34 1
42 34 37 1
43 5 41 1
44 6 42 1
45 7 43 1
46 8 44 1
47 9 45 1
48 10 46 1
49 12 47 1
50 15 48 1
51 15 49 1
52 16 50 1
53 16 51 1
54 17 52 1
55 17 53 1
56 18 54 1
57 18 55 1
58 19 56 1
59 19 57 1
60 20 58 1
61 21 59 1
62 23 60 1
63 24 61 1
64 25 62 1
65 26 63 1
66 27 64 1
67 28 65 1
68 29 66 1
69 30 67 1
70 31 68 1
71 32 69 1
72 33 70 1
73 34 71 1
74 35 72 1
75 35 73 1
76 35 74 1
77 36 75 1
78 37 76 1
79 37 77 1
80 39 78 1
81 39 79 1
82 39 80 1
@<TRIPOS>MOLECULE
FDBD00933
88 88 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 6.0699 -0.2209 -0.7478 O.3 1 UNK -0.4601
2 O1 8.5192 -2.6830 0.7102 O.3 1 UNK -0.4599
3 O2 4.1683 1.0657 -0.9117 O.2 1 UNK -0.2504
4 O3 10.6004 -2.0516 0.0905 O.2 1 UNK -0.2487
5 O4 10.5923 -6.2016 -2.0955 O.2 1 UNK -0.2795
6 N 11.2997 -4.4773 -0.7988 N.am 1 UNK -0.3050
7 C 5.9947 -1.3493 0.1347 C.3 1 UNK 0.1193
8 C1 4.5037 -0.9990 0.4283 C.3 1 UNK 0.0934
9 C2 6.8337 -1.0694 1.3963 C.3 1 UNK 0.0223
10 C3 3.6028 -2.0118 -0.3021 C.3 1 UNK -0.0366
11 C4 8.3228 -1.3124 1.0889 C.3 1 UNK 0.1065
12 C5 4.8269 0.1232 -0.5041 C.2 1 UNK 0.3141
13 C6 9.1556 -0.9723 2.3413 C.3 1 UNK -0.0155
14 C7 2.1270 -1.6211 -0.1028 C.3 1 UNK -0.0522
15 C8 9.3894 0.5478 2.4140 C.3 1 UNK -0.0497
16 C9 1.2283 -2.6399 -0.8269 C.3 1 UNK -0.0530
17 C10 10.3485 0.9704 1.2857 C.3 1 UNK -0.0529
18 C11 10.6830 2.4659 1.4292 C.3 1 UNK -0.0531
19 C12 -0.2494 -2.2772 -0.5927 C.3 1 UNK -0.0533
20 C13 11.7376 2.8528 0.3766 C.3 1 UNK -0.0531
21 C14 9.7461 -2.9142 0.2274 C.2 1 UNK 0.3279
22 C15 10.0062 -4.3443 -0.1508 C.3 1 UNK 0.1204
23 C16 12.1697 4.3135 0.5981 C.3 1 UNK -0.0531
24 C17 -1.1471 -3.2968 -1.3177 C.3 1 UNK -0.0559
25 C18 9.9567 -5.2229 1.1144 C.3 1 UNK -0.0218
26 C19 13.2950 4.6684 -0.3906 C.3 1 UNK -0.0531
27 C20 9.7020 -6.6933 0.7327 C.3 1 UNK -0.0445
28 C21 13.7644 6.1117 -0.1321 C.3 1 UNK -0.0531
29 C22 -2.6258 -2.9332 -1.0886 C.3 1 UNK -0.0653
30 C23 14.9217 6.4531 -1.0884 C.3 1 UNK -0.0533
31 C24 8.3027 -6.8357 0.1042 C.3 1 UNK -0.0626
32 C25 9.7855 -7.5697 1.9956 C.3 1 UNK -0.0626
33 C26 15.4061 7.8885 -0.8130 C.3 1 UNK -0.0559
34 C27 11.4684 -5.4329 -1.7332 C.2 1 UNK 0.2006
35 C28 16.5807 8.2232 -1.7508 C.3 1 UNK -0.0653
36 H 12.0425 -3.8775 -0.5584 H 1 UNK 0.1492
37 H1 6.2889 -2.3267 -0.1864 H 1 UNK 0.0743
38 H2 4.0613 -0.9000 1.3975 H 1 UNK 0.0450
39 H3 6.5213 -1.7225 2.1842 H 1 UNK 0.0337
40 H4 6.6939 -0.0525 1.6983 H 1 UNK 0.0337
41 H5 3.7699 -2.9906 0.0967 H 1 UNK 0.0274
42 H6 3.8353 -2.0084 -1.3465 H 1 UNK 0.0274
43 H7 8.6371 -0.6881 0.2788 H 1 UNK 0.0735
44 H8 10.0988 -1.4748 2.2881 H 1 UNK 0.0301
45 H9 8.6266 -1.2910 3.2151 H 1 UNK 0.0301
46 H10 1.9581 -0.6449 -0.5069 H 1 UNK 0.0266
47 H11 1.8952 -1.6177 0.9418 H 1 UNK 0.0266
48 H12 9.8196 0.7983 3.3612 H 1 UNK 0.0266
49 H13 8.4564 1.0595 2.3015 H 1 UNK 0.0266
50 H14 1.4200 -3.6204 -0.4439 H 1 UNK 0.0265
51 H15 1.4389 -2.6196 -1.8758 H 1 UNK 0.0265
52 H16 9.8820 0.7987 0.3382 H 1 UNK 0.0265
53 H17 11.2490 0.3960 1.3495 H 1 UNK 0.0265
54 H18 11.0699 2.6535 2.4090 H 1 UNK 0.0265
55 H19 9.7974 3.0478 1.2811 H 1 UNK 0.0265
56 H20 -0.4414 -1.2967 -0.9756 H 1 UNK 0.0265
57 H21 -0.4605 -2.2971 0.4561 H 1 UNK 0.0265
58 H22 11.3192 2.7489 -0.6027 H 1 UNK 0.0265
59 H23 12.5882 2.2105 0.4703 H 1 UNK 0.0265
60 H24 9.2528 -4.6638 -0.8401 H 1 UNK 0.0614
61 H25 12.5242 4.4330 1.6006 H 1 UNK 0.0265
62 H26 11.3341 4.9621 0.4370 H 1 UNK 0.0265
63 H27 -0.9570 -4.2768 -0.9324 H 1 UNK 0.0263
64 H28 -0.9335 -3.2780 -2.3660 H 1 UNK 0.0263
65 H29 9.1674 -4.8814 1.7510 H 1 UNK 0.0291
66 H30 10.8946 -5.1526 1.6247 H 1 UNK 0.0291
67 H31 12.9293 4.5858 -1.3928 H 1 UNK 0.0265
68 H32 14.1158 3.9954 -0.2555 H 1 UNK 0.0265
69 H33 10.4404 -7.0073 0.0249 H 1 UNK 0.0296
70 H34 14.0994 6.2021 0.8801 H 1 UNK 0.0265
71 H35 12.9515 6.7870 -0.3000 H 1 UNK 0.0265
72 H36 -2.8394 -2.9520 -0.0403 H 1 UNK 0.0230
73 H37 -3.2495 -3.6417 -1.5925 H 1 UNK 0.0230
74 H38 -2.8159 -1.9532 -1.4738 H 1 UNK 0.0230
75 H39 14.5823 6.3789 -2.1004 H 1 UNK 0.0265
76 H40 15.7283 5.7676 -0.9325 H 1 UNK 0.0265
77 H41 7.5614 -6.5225 0.8094 H 1 UNK 0.0232
78 H42 8.1332 -7.8584 -0.1609 H 1 UNK 0.0232
79 H43 8.2416 -6.2251 -0.7724 H 1 UNK 0.0232
80 H44 9.0454 -7.2518 2.6999 H 1 UNK 0.0232
81 H45 10.7577 -7.4744 2.4323 H 1 UNK 0.0232
82 H46 9.6115 -8.5921 1.7324 H 1 UNK 0.0232
83 H47 15.7284 7.9670 0.2043 H 1 UNK 0.0263
84 H48 14.6041 8.5750 -0.9873 H 1 UNK 0.0263
85 H49 12.3988 -5.5207 -2.1711 H 1 UNK 0.1251
86 H50 17.3829 7.5368 -1.5767 H 1 UNK 0.0230
87 H51 16.9169 9.2208 -1.5593 H 1 UNK 0.0230
88 H52 16.2585 8.1446 -2.7681 H 1 UNK 0.0230
@<TRIPOS>BOND
1 7 1 1
2 1 12 1
3 21 2 1
4 12 3 2
5 21 4 2
6 34 5 2
7 6 34 am
8 7 8 1
9 9 7 1
10 8 10 1
11 8 12 1
12 10 14 1
13 2 11 1
14 11 9 1
15 11 13 1
16 13 15 1
17 14 16 1
18 15 17 1
19 16 19 1
20 17 18 1
21 18 20 1
22 19 24 1
23 20 23 1
24 22 6 1
25 22 21 1
26 22 25 1
27 23 26 1
28 24 29 1
29 25 27 1
30 26 28 1
31 27 31 1
32 27 32 1
33 28 30 1
34 30 33 1
35 33 35 1
36 6 36 1
37 7 37 1
38 8 38 1
39 9 39 1
40 9 40 1
41 10 41 1
42 10 42 1
43 11 43 1
44 13 44 1
45 13 45 1
46 14 46 1
47 14 47 1
48 15 48 1
49 15 49 1
50 16 50 1
51 16 51 1
52 17 52 1
53 17 53 1
54 18 54 1
55 18 55 1
56 19 56 1
57 19 57 1
58 20 58 1
59 20 59 1
60 22 60 1
61 23 61 1
62 23 62 1
63 24 63 1
64 24 64 1
65 25 65 1
66 25 66 1
67 26 67 1
68 26 68 1
69 27 69 1
70 28 70 1
71 28 71 1
72 29 72 1
73 29 73 1
74 29 74 1
75 30 75 1
76 30 76 1
77 31 77 1
78 31 78 1
79 31 79 1
80 32 80 1
81 32 81 1
82 32 82 1
83 33 83 1
84 33 84 1
85 34 85 1
86 35 86 1
87 35 87 1
88 35 88 1
@<TRIPOS>MOLECULE
FDBD00934
50 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.7175 -3.2764 -0.4311 O.3 1 UNK -0.3738
2 N 0.7825 1.2807 -0.0067 N.3 1 UNK -0.2571
3 N1 4.0124 1.2558 0.5281 N.4 1 UNK 0.2342
4 N2 -1.1387 -0.0767 -0.3741 N.4 1 UNK -0.1585
5 N3 -1.5088 1.9358 0.4940 N.4 1 UNK -0.2828
6 C 1.3860 1.8580 -1.2111 C.3 1 UNK 0.0238
7 C1 1.6254 0.9003 1.1303 C.3 1 UNK 0.0588
8 C2 2.5871 2.7557 -0.9195 C.3 1 UNK 0.0034
9 C3 2.9532 0.2576 0.7182 C.3 1 UNK -0.0158
10 C4 3.8971 1.9854 -0.7393 C.3 1 UNK -0.0306
11 C5 -0.5870 1.1011 0.0570 C.3 1 UNK 0.3557
12 C6 -2.4971 0.0048 -0.2049 C.3 1 UNK 0.2341
13 C7 -0.4259 -1.2133 -0.9156 C.3 1 UNK 0.1775
14 C8 -2.7029 1.2700 0.3382 C.3 1 UNK 0.1172
15 C9 5.3297 0.6155 0.6047 C.3 1 UNK -0.0430
16 C10 -0.0094 -2.2072 0.1602 C.3 1 UNK 0.1070
17 C11 -3.5319 -0.8921 -0.4723 C.3 1 UNK 0.0119
18 C12 -4.0124 1.6814 0.6390 C.3 1 UNK -0.0317
19 C13 -4.8288 -0.4662 -0.1669 C.3 1 UNK -0.0554
20 C14 -5.0668 0.7973 0.3789 C.3 1 UNK -0.0594
21 C15 1.1262 -4.2292 0.5409 C.3 1 UNK 0.0451
22 C16 1.8924 -5.3384 -0.1477 C.3 1 UNK -0.0416
23 H 3.9046 1.9375 1.2791 H 1 UNK 0.2031
24 H1 -1.3722 2.8416 0.8546 H 1 UNK 0.1731
25 H2 0.6435 2.4392 -1.7169 H 1 UNK 0.0468
26 H3 1.7392 1.0433 -1.8081 H 1 UNK 0.0468
27 H4 1.0844 0.2023 1.7345 H 1 UNK 0.0519
28 H5 1.8619 1.7986 1.6613 H 1 UNK 0.0519
29 H6 2.3902 3.3033 -0.0216 H 1 UNK 0.0332
30 H7 2.7135 3.3965 -1.7670 H 1 UNK 0.0332
31 H8 3.2571 -0.4272 1.4821 H 1 UNK 0.0830
32 H9 2.8016 -0.2447 -0.2144 H 1 UNK 0.0830
33 H10 3.9806 1.2791 -1.5387 H 1 UNK 0.0815
34 H11 4.6786 2.7163 -0.7383 H 1 UNK 0.0815
35 H12 0.4520 -0.8612 -1.4158 H 1 UNK 0.1056
36 H13 -1.0856 -1.7202 -1.5885 H 1 UNK 0.1056
37 H14 5.4272 -0.0958 -0.1886 H 1 UNK 0.0777
38 H15 5.4294 0.1161 1.5458 H 1 UNK 0.0777
39 H16 6.0936 1.3591 0.5129 H 1 UNK 0.0777
40 H17 0.6080 -1.7132 0.8811 H 1 UNK 0.0623
41 H18 -0.8827 -2.5956 0.6411 H 1 UNK 0.0623
42 H19 -3.3494 -1.8243 -0.8757 H 1 UNK 0.0684
43 H20 -4.1930 2.6139 1.0425 H 1 UNK 0.0640
44 H21 -5.6248 -1.0974 -0.3483 H 1 UNK 0.0620
45 H22 -6.0347 1.0837 0.5938 H 1 UNK 0.0618
46 H23 0.2650 -4.6368 1.0279 H 1 UNK 0.0557
47 H24 1.7511 -3.7567 1.2697 H 1 UNK 0.0557
48 H25 1.2637 -5.8077 -0.8753 H 1 UNK 0.0252
49 H26 2.2007 -6.0623 0.5774 H 1 UNK 0.0252
50 H27 2.7543 -4.9292 -0.6319 H 1 UNK 0.0252
@<TRIPOS>BOND
1 1 16 1
2 1 21 1
3 2 6 1
4 2 7 1
5 2 11 1
6 3 9 1
7 3 10 1
8 3 15 1
9 4 11 1
10 4 12 1
11 4 13 1
12 5 11 1
13 5 14 1
14 6 8 1
15 7 9 1
16 8 10 1
17 12 14 1
18 12 17 1
19 13 16 1
20 14 18 1
21 17 19 1
22 18 20 1
23 19 20 1
24 21 22 1
25 3 23 1
26 5 24 1
27 6 25 1
28 6 26 1
29 7 27 1
30 7 28 1
31 8 29 1
32 8 30 1
33 9 31 1
34 9 32 1
35 10 33 1
36 10 34 1
37 13 35 1
38 13 36 1
39 15 37 1
40 15 38 1
41 15 39 1
42 16 40 1
43 16 41 1
44 17 42 1
45 18 43 1
46 19 44 1
47 20 45 1
48 21 46 1
49 21 47 1
50 22 48 1
51 22 49 1
52 22 50 1
@<TRIPOS>MOLECULE
FDBD00935
32 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.0773 1.8281 0.2928 O.3 1 UNK -0.4641
2 O1 -3.8461 0.6046 1.0832 O.2 1 UNK -0.2505
3 N 2.7110 -0.7151 0.4821 N.4 1 UNK -0.1878
4 N1 3.9011 0.9564 -0.3677 N.4 1 UNK -0.3093
5 C -0.4831 0.1312 0.1415 C.3 1 UNK 0.0157
6 C1 -1.8570 -0.5212 0.2559 C.3 1 UNK 0.0626
7 C2 0.5350 -0.5651 -0.7440 C.3 1 UNK 0.0406
8 C3 -0.8200 1.5317 -0.3238 C.3 1 UNK 0.0965
9 C4 -2.3913 -1.1849 -1.0049 C.3 1 UNK -0.0426
10 C5 -2.7213 0.6636 0.6100 C.2 1 UNK 0.3106
11 C6 1.9334 -0.1059 -0.4379 C.3 1 UNK 0.2013
12 C7 -3.8293 -1.6450 -0.8317 C.3 1 UNK -0.0645
13 C8 2.6612 0.9138 -0.9546 C.3 1 UNK 0.0736
14 C9 3.8984 -0.0373 0.4929 C.3 1 UNK 0.2453
15 C10 2.3852 -1.8550 1.3061 C.3 1 UNK 0.1421
16 H 4.6312 1.5910 -0.5508 H 1 UNK 0.1705
17 H1 0.0359 0.0867 1.0762 H 1 UNK 0.0347
18 H2 -1.8328 -1.3319 0.9538 H 1 UNK 0.0417
19 H3 0.3131 -0.3468 -1.7677 H 1 UNK 0.0377
20 H4 0.4781 -1.6175 -0.5593 H 1 UNK 0.0377
21 H5 -0.0706 2.2256 -0.0047 H 1 UNK 0.0700
22 H6 -0.8659 1.6033 -1.3904 H 1 UNK 0.0700
23 H7 -1.7812 -2.0332 -1.2354 H 1 UNK 0.0271
24 H8 -2.3641 -0.4663 -1.7973 H 1 UNK 0.0271
25 H9 -3.8806 -2.3658 -0.0426 H 1 UNK 0.0230
26 H10 -4.1741 -2.0882 -1.7425 H 1 UNK 0.0230
27 H11 -4.4457 -0.8050 -0.5881 H 1 UNK 0.0230
28 H12 2.3307 1.5645 -1.6842 H 1 UNK 0.0872
29 H13 4.6958 -0.2768 1.1027 H 1 UNK 0.1598
30 H14 1.3898 -2.1807 1.0869 H 1 UNK 0.0994
31 H15 2.4513 -1.5797 2.3380 H 1 UNK 0.0994
32 H16 3.0730 -2.6493 1.1041 H 1 UNK 0.0994
@<TRIPOS>BOND
1 1 8 1
2 1 10 1
3 2 10 2
4 3 11 1
5 3 14 1
6 3 15 1
7 4 13 1
8 4 14 1
9 5 6 1
10 5 7 1
11 5 8 1
12 6 9 1
13 6 10 1
14 7 11 1
15 9 12 1
16 11 13 1
17 4 16 1
18 5 17 1
19 6 18 1
20 7 19 1
21 7 20 1
22 8 21 1
23 8 22 1
24 9 23 1
25 9 24 1
26 12 25 1
27 12 26 1
28 12 27 1
29 13 28 1
30 14 29 1
31 15 30 1
32 15 31 1
33 15 32 1
@<TRIPOS>MOLECULE
FDBD00936
23 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.1131 -0.3568 0.0005 O.3 1 UNK -0.4614
2 O1 -1.7062 1.9089 0.0000 O.2 1 UNK -0.2450
3 N 4.1634 -0.7318 -0.0010 N.pl3 1 UNK -0.3580
4 C 0.1082 0.3619 0.0009 C.ar 1 UNK 0.0591
5 C1 1.0960 1.3466 -0.0001 C.ar 1 UNK -0.0460
6 C2 0.4669 -0.9861 0.0012 C.ar 1 UNK -0.0460
7 C3 2.8017 -0.3646 -0.0004 C.ar 1 UNK 0.0246
8 C4 2.4427 0.9834 -0.0008 C.ar 1 UNK -0.0403
9 C5 1.8137 -1.3494 0.0006 C.ar 1 UNK -0.0403
10 C6 -1.2959 0.7406 0.0008 C.2 1 UNK 0.3392
11 C7 -3.5238 -0.1131 -0.0009 C.3 1 UNK 0.0900
12 C8 -4.2535 -1.4395 -0.0009 C.3 1 UNK -0.0306
13 H 4.8607 -0.0368 -0.0017 H 1 UNK 0.1423
14 H1 4.4167 -1.6832 -0.0007 H 1 UNK 0.1423
15 H2 0.8305 2.3439 -0.0003 H 1 UNK 0.0626
16 H3 -0.2641 -1.7146 0.0019 H 1 UNK 0.0626
17 H4 3.1736 1.7120 -0.0016 H 1 UNK 0.0636
18 H5 2.0792 -2.3467 0.0009 H 1 UNK 0.0636
19 H6 -3.7908 0.4432 -0.8751 H 1 UNK 0.0695
20 H7 -3.7944 0.4482 0.8690 H 1 UNK 0.0695
21 H8 -3.9799 -1.9971 -0.8722 H 1 UNK 0.0262
22 H9 -5.3093 -1.2658 -0.0056 H 1 UNK 0.0262
23 H10 -3.9870 -1.9932 0.8751 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 10 1
2 1 11 1
3 2 10 2
4 3 7 1
5 4 5 ar
6 4 6 ar
7 4 10 1
8 5 8 ar
9 6 9 ar
10 7 8 ar
11 7 9 ar
12 11 12 1
13 3 13 1
14 3 14 1
15 5 15 1
16 6 16 1
17 8 17 1
18 9 18 1
19 11 19 1
20 11 20 1
21 12 21 1
22 12 22 1
23 12 23 1
@<TRIPOS>MOLECULE
FDBD00937
41 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.5851 -2.8603 -0.7778 O.3 1 UNK -0.4950
2 N 1.0285 -0.0521 0.6669 N.pl3 1 UNK -0.3395
3 N1 5.4330 1.4442 -1.7003 N.4 1 UNK 0.2185
4 N2 -0.6563 2.1552 0.5203 N.ar 1 UNK -0.2531
5 C 1.9458 -1.1688 0.7589 C.3 1 UNK 0.0181
6 C1 3.3965 -0.6686 0.7311 C.3 1 UNK -0.0300
7 C2 3.7125 0.1505 -0.5265 C.3 1 UNK -0.0110
8 C3 1.6566 -1.9312 2.0478 C.3 1 UNK -0.0467
9 C4 -0.2918 -0.1773 0.2736 C.ar 1 UNK 0.0571
10 C5 5.1435 0.6856 -0.4890 C.3 1 UNK -0.0353
11 C6 -1.1455 0.9423 0.2000 C.ar 1 UNK 0.0919
12 C7 -0.7991 -1.4537 -0.0613 C.ar 1 UNK 0.0030
13 C8 -2.4847 0.7633 -0.2056 C.ar 1 UNK 0.0056
14 C9 -2.1192 -1.6228 -0.4600 C.ar 1 UNK 0.1225
15 C10 -2.9620 -0.5173 -0.5326 C.ar 1 UNK -0.0107
16 C11 -3.3113 1.8931 -0.2698 C.ar 1 UNK -0.0510
17 C12 -2.8100 3.1442 0.0596 C.ar 1 UNK -0.0430
18 C13 -1.4870 3.2201 0.4452 C.ar 1 UNK 0.0283
19 C14 -1.6646 -3.9466 -0.6804 C.3 1 UNK 0.0788
20 H 1.3627 0.8450 0.8968 H 1 UNK 0.1464
21 H1 6.3901 1.7947 -1.6614 H 1 UNK 0.1994
22 H2 4.7860 2.2294 -1.7725 H 1 UNK 0.1994
23 H3 5.3254 0.8391 -2.5143 H 1 UNK 0.1994
24 H4 1.8120 -1.8229 -0.0773 H 1 UNK 0.0495
25 H5 4.0515 -1.5141 0.7632 H 1 UNK 0.0285
26 H6 3.5360 -0.0298 1.5781 H 1 UNK 0.0285
27 H7 3.0327 0.9746 -0.5868 H 1 UNK 0.0317
28 H8 3.6095 -0.4852 -1.3810 H 1 UNK 0.0317
29 H9 1.7898 -1.2790 2.8855 H 1 UNK 0.0247
30 H10 2.3286 -2.7598 2.1305 H 1 UNK 0.0247
31 H11 0.6486 -2.2897 2.0316 H 1 UNK 0.0247
32 H12 5.2597 1.3229 0.3626 H 1 UNK 0.0813
33 H13 5.8217 -0.1396 -0.4251 H 1 UNK 0.0813
34 H14 -0.1770 -2.2754 -0.0086 H 1 UNK 0.0673
35 H15 -3.9432 -0.6389 -0.8283 H 1 UNK 0.0661
36 H16 -4.2958 1.7942 -0.5630 H 1 UNK 0.0625
37 H17 -3.4044 3.9868 0.0178 H 1 UNK 0.0633
38 H18 -1.1076 4.1476 0.6917 H 1 UNK 0.0830
39 H19 -2.1559 -4.8562 -0.9561 H 1 UNK 0.0660
40 H20 -1.3094 -4.0240 0.3260 H 1 UNK 0.0660
41 H21 -0.8383 -3.7740 -1.3380 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 14 1
2 1 19 1
3 2 5 1
4 2 9 1
5 3 10 1
6 4 11 ar
7 4 18 ar
8 5 6 1
9 5 8 1
10 6 7 1
11 7 10 1
12 9 11 ar
13 9 12 ar
14 11 13 ar
15 12 14 ar
16 13 15 ar
17 13 16 ar
18 14 15 ar
19 16 17 ar
20 17 18 ar
21 2 20 1
22 3 21 1
23 3 22 1
24 3 23 1
25 5 24 1
26 6 25 1
27 6 26 1
28 7 27 1
29 7 28 1
30 8 29 1
31 8 30 1
32 8 31 1
33 10 32 1
34 10 33 1
35 12 34 1
36 15 35 1
37 16 36 1
38 17 37 1
39 18 38 1
40 19 39 1
41 19 40 1
42 19 41 1
@<TRIPOS>MOLECULE
FDBD00938
57 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.2719 -4.0395 0.6410 O.3 1 UNK -0.3912
2 O1 -5.1239 -0.8460 2.1270 O.3 1 UNK -0.3875
3 O2 8.7075 0.9888 0.8115 O.co2 1 UNK -0.5498
4 O3 7.3975 2.1192 -0.6621 O.co2 1 UNK -0.5498
5 C -0.3122 -1.0933 -1.2488 C.3 1 UNK -0.0255
6 C1 0.8322 -2.0918 -1.4447 C.3 1 UNK -0.0313
7 C2 -1.1472 -1.7307 -0.1290 C.3 1 UNK 0.0066
8 C3 0.2270 -3.4695 -1.1693 C.3 1 UNK -0.0229
9 C4 -1.1347 -3.2165 -0.5072 C.3 1 UNK 0.0620
10 C5 0.3687 0.2259 -0.8948 C.3 1 UNK -0.0280
11 C6 1.8940 -1.6711 -0.4220 C.3 1 UNK -0.0285
12 C7 1.6757 -0.1919 -0.2806 C.2 1 UNK -0.0729
13 C8 -2.5291 -1.1690 -0.0350 C.2 1 UNK -0.0797
14 C9 2.5352 0.6467 0.3081 C.2 1 UNK -0.0847
15 C10 -3.0350 -0.6134 1.0759 C.2 1 UNK -0.0592
16 C11 3.8426 0.2226 0.9115 C.3 1 UNK -0.0342
17 C12 -4.4265 -0.0482 1.1700 C.3 1 UNK 0.0768
18 C13 5.0170 0.9678 0.2694 C.3 1 UNK -0.0445
19 C14 -4.4360 1.4376 1.6132 C.3 1 UNK -0.0034
20 C15 6.3613 0.5637 0.8682 C.3 1 UNK -0.0129
21 C16 -3.5921 2.3544 0.6989 C.3 1 UNK 0.0143
22 C17 -5.8641 1.9832 1.7607 C.3 1 UNK -0.0589
23 C18 7.5159 1.3114 0.2500 C.2 1 UNK 0.0418
24 C19 -4.0778 2.4082 -0.6882 C.1 1 UNK -0.1021
25 C20 -4.4714 2.4515 -1.8220 C.1 1 UNK -0.1056
26 C21 -4.9526 2.5000 -3.2016 C.3 1 UNK -0.0026
27 H -2.1336 -3.8756 1.0552 H 1 UNK 0.2098
28 H1 -5.1139 -1.7736 1.8434 H 1 UNK 0.2102
29 H2 -0.9583 -0.8916 -2.0776 H 1 UNK 0.0313
30 H3 1.2807 -2.1176 -2.4158 H 1 UNK 0.0308
31 H4 -0.7494 -1.5405 0.8459 H 1 UNK 0.0371
32 H5 0.8605 -4.0280 -0.5123 H 1 UNK 0.0293
33 H6 0.1221 -4.0358 -2.0710 H 1 UNK 0.0293
34 H7 -1.9507 -3.4506 -1.1585 H 1 UNK 0.0599
35 H8 -0.2198 0.7817 -0.1951 H 1 UNK 0.0313
36 H9 0.4984 0.8631 -1.7445 H 1 UNK 0.0313
37 H10 2.8787 -1.8797 -0.7849 H 1 UNK 0.0313
38 H11 1.8101 -2.1960 0.5066 H 1 UNK 0.0313
39 H12 -3.1289 -1.2111 -0.8737 H 1 UNK 0.0573
40 H13 2.2842 1.6468 0.3501 H 1 UNK 0.0572
41 H14 -2.4353 -0.5710 1.9147 H 1 UNK 0.0595
42 H15 3.9719 -0.8288 0.7605 H 1 UNK 0.0307
43 H16 3.8247 0.4544 1.9559 H 1 UNK 0.0307
44 H17 -4.8904 -0.0740 0.2062 H 1 UNK 0.0640
45 H18 4.8780 2.0186 0.4154 H 1 UNK 0.0272
46 H19 5.0342 0.7147 -0.7701 H 1 UNK 0.0272
47 H20 -3.9704 1.4497 2.5765 H 1 UNK 0.0335
48 H21 6.5067 -0.4844 0.7095 H 1 UNK 0.0325
49 H22 6.3387 0.8038 1.9107 H 1 UNK 0.0325
50 H23 -2.5857 1.9912 0.6913 H 1 UNK 0.0401
51 H24 -3.6632 3.3456 1.0956 H 1 UNK 0.0401
52 H25 -6.3477 1.9793 0.8063 H 1 UNK 0.0234
53 H26 -5.8264 2.9840 2.1374 H 1 UNK 0.0234
54 H27 -6.4130 1.3664 2.4412 H 1 UNK 0.0234
55 H28 -6.0043 2.3037 -3.2196 H 1 UNK 0.0362
56 H29 -4.4419 1.7615 -3.7836 H 1 UNK 0.0362
57 H30 -4.7638 3.4703 -3.6113 H 1 UNK 0.0362
@<TRIPOS>BOND
1 1 9 1
2 2 17 1
3 3 23 ar
4 4 23 ar
5 5 6 1
6 5 7 1
7 5 10 1
8 6 8 1
9 6 11 1
10 7 9 1
11 7 13 1
12 8 9 1
13 10 12 1
14 11 12 1
15 12 14 2
16 13 15 2
17 14 16 1
18 15 17 1
19 16 18 1
20 17 19 1
21 18 20 1
22 19 21 1
23 19 22 1
24 20 23 1
25 21 24 1
26 24 25 3
27 25 26 1
28 1 27 1
29 2 28 1
30 5 29 1
31 6 30 1
32 7 31 1
33 8 32 1
34 8 33 1
35 9 34 1
36 10 35 1
37 10 36 1
38 11 37 1
39 11 38 1
40 13 39 1
41 14 40 1
42 15 41 1
43 16 42 1
44 16 43 1
45 17 44 1
46 18 45 1
47 18 46 1
48 19 47 1
49 20 48 1
50 20 49 1
51 21 50 1
52 21 51 1
53 22 52 1
54 22 53 1
55 22 54 1
56 26 55 1
57 26 56 1
58 26 57 1
@<TRIPOS>MOLECULE
FDBD00939
96 101 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.1679 -3.0195 0.5414 O.3 1 UNK -0.3753
2 O1 -2.3197 -0.4163 0.4800 O.3 1 UNK -0.4585
3 O2 2.9589 -3.3833 0.2473 O.3 1 UNK -0.4677
4 O3 1.1108 -3.7456 -1.0906 O.2 1 UNK -0.2504
5 O4 -3.0904 0.2195 2.5538 O.2 1 UNK -0.2505
6 O5 -5.7607 1.2555 -2.6413 O.3 1 UNK -0.3771
7 O6 -8.1257 0.2094 1.3896 O.3 1 UNK -0.3771
8 O7 -8.1522 0.9628 -1.2754 O.3 1 UNK -0.3746
9 N 2.3505 2.0702 -0.0274 N.4 1 UNK 0.2416
10 N1 5.2412 -0.1350 -0.9973 N.4 1 UNK 0.2357
11 C 1.9166 -0.7946 0.5790 C.3 1 UNK -0.0125
12 C1 1.2624 0.3252 1.4113 C.3 1 UNK 0.0065
13 C2 2.1772 -0.2946 -0.8560 C.3 1 UNK -0.0003
14 C3 1.0576 -2.0751 0.6475 C.3 1 UNK 0.0894
15 C4 2.9559 1.0308 -0.9056 C.3 1 UNK 0.0234
16 C5 2.1118 1.6032 1.3468 C.3 1 UNK -0.0281
17 C6 -0.1900 0.5820 0.9809 C.3 1 UNK -0.0052
18 C7 -0.4041 -1.8455 0.2424 C.3 1 UNK 0.1082
19 C8 -1.0312 -0.6916 1.0302 C.3 1 UNK 0.1303
20 C9 4.4293 0.9043 -0.6407 C.3 1 UNK 0.0249
21 C10 3.1594 3.3144 -0.0389 C.3 1 UNK -0.0309
22 C11 4.6187 3.1496 0.4538 C.3 1 UNK -0.0039
23 C12 5.2095 1.8759 -0.0465 C.3 1 UNK 0.0200
24 C13 1.6828 -3.1628 -0.1794 C.2 1 UNK 0.3129
25 C14 6.5464 1.3957 -0.0118 C.3 1 UNK 0.0103
26 C15 6.5384 0.1330 -0.6137 C.3 1 UNK -0.0188
27 C16 -2.3738 -3.0477 -0.2027 C.3 1 UNK 0.0370
28 C17 7.7670 1.9082 0.4715 C.3 1 UNK -0.0446
29 C18 -3.2542 0.0338 1.3580 C.2 1 UNK 0.3107
30 C19 7.6959 -0.6403 -0.7566 C.3 1 UNK -0.0094
31 C20 8.9312 1.1439 0.3355 C.3 1 UNK -0.0524
32 C21 3.6758 -4.4016 -0.4579 C.3 1 UNK 0.0817
33 C22 8.8940 -0.1104 -0.2696 C.3 1 UNK -0.0480
34 C23 -4.5440 0.2800 0.6648 C.3 1 UNK 0.0613
35 C24 -5.7465 0.1305 1.3554 C.3 1 UNK -0.0111
36 C25 -4.5533 0.6583 -0.6778 C.3 1 UNK -0.0111
37 C26 -5.7651 0.8870 -1.3297 C.3 1 UNK 0.0876
38 C27 -6.9583 0.3592 0.7036 C.3 1 UNK 0.0876
39 C28 -6.9676 0.7374 -0.6389 C.3 1 UNK 0.1104
40 C29 -4.4889 1.3861 -3.2734 C.3 1 UNK 0.0369
41 C30 -8.6359 1.3603 2.0599 C.3 1 UNK 0.0369
42 C31 -8.7619 -0.1524 -1.9213 C.3 1 UNK 0.0370
43 H 1.4317 2.2763 -0.4195 H 1 UNK 0.2038
44 H1 5.2062 -0.2604 -2.0090 H 1 UNK 0.2021
45 H2 4.9220 -0.9860 -0.5344 H 1 UNK 0.2021
46 H3 2.8713 -1.0548 0.9861 H 1 UNK 0.0316
47 H4 1.2242 0.0029 2.4309 H 1 UNK 0.0357
48 H5 1.2350 -0.1535 -1.3430 H 1 UNK 0.0325
49 H6 2.7769 -1.0334 -1.3454 H 1 UNK 0.0325
50 H7 1.0339 -2.3801 1.6729 H 1 UNK 0.0443
51 H8 2.8692 1.3473 -1.9240 H 1 UNK 0.0908
52 H9 1.6049 2.3762 1.8857 H 1 UNK 0.0817
53 H10 3.0651 1.3740 1.7754 H 1 UNK 0.0817
54 H11 -0.1927 0.9600 -0.0201 H 1 UNK 0.0306
55 H12 -0.6177 1.2889 1.6608 H 1 UNK 0.0306
56 H13 -0.4147 -1.6169 -0.8028 H 1 UNK 0.0641
57 H14 -1.0949 -0.9922 2.0551 H 1 UNK 0.0760
58 H15 3.3723 0.7430 -0.5998 H 1 UNK 0.0910
59 H16 2.6752 4.0312 0.5908 H 1 UNK 0.0815
60 H17 3.2215 3.6219 -1.0619 H 1 UNK 0.0815
61 H18 4.6284 3.1436 1.5237 H 1 UNK 0.0322
62 H19 5.1999 3.9660 0.0788 H 1 UNK 0.0322
63 H20 5.3195 2.8722 0.3279 H 1 UNK 0.0364
64 H21 6.8996 2.2785 0.4789 H 1 UNK 0.0360
65 H22 7.1272 -0.7177 -0.8868 H 1 UNK 0.0853
66 H23 -2.9223 -3.9336 0.0405 H 1 UNK 0.0524
67 H24 -2.1477 -3.0440 -1.2485 H 1 UNK 0.0524
68 H25 -2.9617 -2.1868 0.0381 H 1 UNK 0.0524
69 H26 7.6357 2.0940 1.5170 H 1 UNK 0.0270
70 H27 7.9485 2.7601 -0.1499 H 1 UNK 0.0270
71 H28 7.8297 -0.8256 -1.8019 H 1 UNK 0.0320
72 H29 7.5186 -1.5072 -0.1550 H 1 UNK 0.0320
73 H30 9.3158 0.9952 1.3229 H 1 UNK 0.0265
74 H31 9.5157 1.7212 -0.3501 H 1 UNK 0.0265
75 H32 4.6596 -4.4945 -0.0475 H 1 UNK 0.0661
76 H33 3.7444 -4.1380 -1.4926 H 1 UNK 0.0661
77 H34 3.1594 -5.3337 -0.3608 H 1 UNK 0.0661
78 H35 9.5672 -0.0674 -1.1001 H 1 UNK 0.0267
79 H36 9.1301 -0.7689 0.5400 H 1 UNK 0.0267
80 H37 -4.4370 1.3061 0.9487 H 1 UNK 0.0415
81 H38 -5.7111 0.8034 2.1866 H 1 UNK 0.0299
82 H39 -5.7774 -0.9170 1.5715 H 1 UNK 0.0299
83 H40 -4.0520 -0.1159 -1.2203 H 1 UNK 0.0299
84 H41 -4.0952 1.6252 -0.6640 H 1 UNK 0.0299
85 H42 -6.8321 0.9656 -1.3166 H 1 UNK 0.0623
86 H43 -7.5007 0.6499 -0.1718 H 1 UNK 0.0623
87 H44 -6.9652 -0.2800 -0.9703 H 1 UNK 0.0648
88 H45 -4.6260 1.6779 -4.2937 H 1 UNK 0.0524
89 H46 -3.9744 0.4486 -3.2366 H 1 UNK 0.0524
90 H47 -3.9122 2.1297 -2.7641 H 1 UNK 0.0524
91 H48 -9.5499 1.1082 2.5559 H 1 UNK 0.0524
92 H49 -8.8195 2.1364 1.3465 H 1 UNK 0.0524
93 H50 -7.9211 1.6997 2.7801 H 1 UNK 0.0524
94 H51 -9.6783 0.1575 -2.3786 H 1 UNK 0.0524
95 H52 -8.9639 -0.9160 -1.1995 H 1 UNK 0.0524
96 H53 -8.1011 -0.5357 -2.6705 H 1 UNK 0.0524
@<TRIPOS>BOND
1 1 18 1
2 1 27 1
3 2 19 1
4 2 29 1
5 3 24 1
6 3 32 1
7 4 24 2
8 5 29 2
9 6 37 1
10 6 40 1
11 7 38 1
12 7 41 1
13 8 39 1
14 8 42 1
15 9 15 1
16 9 16 1
17 9 21 1
18 10 20 1
19 10 26 1
20 11 12 1
21 11 13 1
22 11 14 1
23 12 16 1
24 12 17 1
25 13 15 1
26 14 18 1
27 14 24 1
28 15 20 1
29 17 19 1
30 18 19 1
31 20 23 1
32 21 22 1
33 22 23 1
34 23 25 1
35 25 26 1
36 25 28 1
37 26 30 1
38 28 31 1
39 29 34 1
40 30 33 1
41 31 33 1
42 34 35 1
43 34 36 1
44 35 38 1
45 36 37 1
46 37 39 1
47 38 39 1
48 9 43 1
49 10 44 1
50 10 45 1
51 11 46 1
52 12 47 1
53 13 48 1
54 13 49 1
55 14 50 1
56 15 51 1
57 16 52 1
58 16 53 1
59 17 54 1
60 17 55 1
61 18 56 1
62 19 57 1
63 20 58 1
64 21 59 1
65 21 60 1
66 22 61 1
67 22 62 1
68 23 63 1
69 25 64 1
70 26 65 1
71 27 66 1
72 27 67 1
73 27 68 1
74 28 69 1
75 28 70 1
76 30 71 1
77 30 72 1
78 31 73 1
79 31 74 1
80 32 75 1
81 32 76 1
82 32 77 1
83 33 78 1
84 33 79 1
85 34 80 1
86 35 81 1
87 35 82 1
88 36 83 1
89 36 84 1
90 37 85 1
91 38 86 1
92 39 87 1
93 40 88 1
94 40 89 1
95 40 90 1
96 41 91 1
97 41 92 1
98 41 93 1
99 42 94 1
100 42 95 1
101 42 96 1
@<TRIPOS>MOLECULE
FDBD00940
49 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -3.7234 -0.4992 -0.0593 N.4 1 UNK 0.2412
2 N1 3.7193 0.4886 -0.0549 N.4 1 UNK 0.2412
3 C -5.0110 -0.6514 0.7763 C.3 1 UNK -0.0302
4 C1 -3.9253 0.7695 -0.9132 C.3 1 UNK -0.0302
5 C2 3.9609 -0.7608 -0.9268 C.3 1 UNK -0.0302
6 C3 4.9987 0.6651 0.7885 C.3 1 UNK -0.0302
7 C4 -2.5167 -0.3424 0.8533 C.3 1 UNK -0.0303
8 C5 2.5140 0.2837 0.8499 C.3 1 UNK -0.0303
9 C6 -5.9993 0.3039 0.1368 C.3 1 UNK -0.0077
10 C7 -5.1252 1.4602 -0.2962 C.3 1 UNK -0.0077
11 C8 5.1778 -1.4261 -0.3148 C.3 1 UNK -0.0077
12 C9 6.0165 -0.2518 0.1392 C.3 1 UNK -0.0077
13 C10 -1.2683 -0.1618 0.0024 C.3 1 UNK -0.0123
14 C11 1.2360 0.1720 0.0275 C.3 1 UNK -0.0123
15 C12 -0.0187 -0.0460 0.8781 C.3 1 UNK -0.0434
16 C13 -3.5204 -1.7120 -0.9543 C.3 1 UNK -0.0413
17 C14 3.4851 1.7084 -0.9326 C.3 1 UNK -0.0413
18 H -4.8327 -0.3829 1.7966 H 1 UNK 0.0815
19 H1 -5.3704 -1.6592 0.7866 H 1 UNK 0.0815
20 H2 -4.1215 0.5111 -1.9328 H 1 UNK 0.0815
21 H3 -3.0573 1.3951 -0.9211 H 1 UNK 0.0815
22 H4 4.1536 -0.4815 -1.9416 H 1 UNK 0.0815
23 H5 3.1112 -1.4108 -0.9479 H 1 UNK 0.0815
24 H6 4.8242 0.3764 1.8039 H 1 UNK 0.0815
25 H7 5.3290 1.6825 0.8153 H 1 UNK 0.0815
26 H8 -2.4120 -1.2162 1.4620 H 1 UNK 0.0815
27 H9 -2.6501 0.5122 1.4832 H 1 UNK 0.0815
28 H10 2.4305 1.1157 1.5175 H 1 UNK 0.0815
29 H11 2.6483 -0.6231 1.4018 H 1 UNK 0.0815
30 H12 -6.7372 0.6232 0.8429 H 1 UNK 0.0319
31 H13 -6.5474 -0.1351 -0.6705 H 1 UNK 0.0319
32 H14 -5.6273 2.0735 -1.0149 H 1 UNK 0.0319
33 H15 -4.8660 2.1166 0.5081 H 1 UNK 0.0319
34 H16 5.7002 -2.0139 -1.0404 H 1 UNK 0.0319
35 H17 4.9344 -2.1017 0.4784 H 1 UNK 0.0319
36 H18 6.7604 -0.5603 0.8437 H 1 UNK 0.0319
37 H19 6.5549 0.2148 -0.6591 H 1 UNK 0.0319
38 H20 -1.3694 0.7286 -0.5823 H 1 UNK 0.0317
39 H21 -1.1617 -1.0171 -0.6317 H 1 UNK 0.0317
40 H22 1.3370 -0.6537 -0.6454 H 1 UNK 0.0317
41 H23 1.1102 1.1013 -0.4878 H 1 UNK 0.0317
42 H24 0.0956 -0.9469 1.4440 H 1 UNK 0.0269
43 H25 -0.1375 0.7956 1.5281 H 1 UNK 0.0269
44 H26 -4.3674 -1.8259 -1.5981 H 1 UNK 0.0778
45 H27 -3.4121 -2.5877 -0.3491 H 1 UNK 0.0778
46 H28 -2.6389 -1.5756 -1.5453 H 1 UNK 0.0778
47 H29 4.3310 1.8562 -1.5709 H 1 UNK 0.0778
48 H30 3.3493 2.5715 -0.3149 H 1 UNK 0.0778
49 H31 2.6102 1.5557 -1.5294 H 1 UNK 0.0778
@<TRIPOS>BOND
1 1 3 1
2 1 4 1
3 1 7 1
4 1 16 1
5 2 5 1
6 2 6 1
7 2 8 1
8 2 17 1
9 3 9 1
10 4 10 1
11 5 11 1
12 6 12 1
13 7 13 1
14 8 14 1
15 9 10 1
16 11 12 1
17 13 15 1
18 14 15 1
19 3 18 1
20 3 19 1
21 4 20 1
22 4 21 1
23 5 22 1
24 5 23 1
25 6 24 1
26 6 25 1
27 7 26 1
28 7 27 1
29 8 28 1
30 8 29 1
31 9 30 1
32 9 31 1
33 10 32 1
34 10 33 1
35 11 34 1
36 11 35 1
37 12 36 1
38 12 37 1
39 13 38 1
40 13 39 1
41 14 40 1
42 14 41 1
43 15 42 1
44 15 43 1
45 16 44 1
46 16 45 1
47 16 46 1
48 17 47 1
49 17 48 1
50 17 49 1
@<TRIPOS>MOLECULE
FDBD00941
52 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -0.4864 0.9275 -0.6259 N.4 1 UNK 0.2396
2 C 5.6086 -0.6959 0.6535 C.3 1 UNK -0.0127
3 C1 4.3181 -0.2201 0.0777 C.ar 1 UNK -0.0420
4 C2 6.0535 -2.0447 0.0076 C.3 1 UNK -0.0560
5 C3 5.4909 -0.9276 2.1921 C.3 1 UNK -0.0560
6 C4 6.8236 0.2734 0.4709 C.3 1 UNK -0.0560
7 C5 0.6129 1.1454 -1.5754 C.3 1 UNK -0.0059
8 C6 1.9141 0.6659 -0.9943 C.ar 1 UNK -0.0029
9 C7 3.1728 -1.0088 0.1871 C.ar 1 UNK -0.0576
10 C8 4.2560 1.0135 -0.5702 C.ar 1 UNK -0.0576
11 C9 -1.7545 1.3133 -1.2005 C.3 1 UNK -0.0053
12 C10 1.9653 -0.5638 -0.3513 C.ar 1 UNK -0.0533
13 C11 3.0487 1.4586 -1.1086 C.ar 1 UNK -0.0533
14 C12 -2.8758 1.0315 -0.2487 C.ar 1 UNK 0.0048
15 C13 -3.5543 -0.1982 -0.2405 C.ar 1 UNK -0.0097
16 C14 -0.2225 1.6650 0.6166 C.3 1 UNK -0.0425
17 C15 -4.6058 -0.4022 0.6845 C.ar 1 UNK -0.0174
18 C16 -3.2292 2.0456 0.6421 C.ar 1 UNK -0.0529
19 C17 -3.2122 -1.2299 -1.1299 C.ar 1 UNK -0.0536
20 C18 -4.9478 0.6293 1.5741 C.ar 1 UNK -0.0540
21 C19 -4.2630 1.8448 1.5520 C.ar 1 UNK -0.0607
22 C20 -5.2843 -1.6318 0.6929 C.ar 1 UNK -0.0540
23 C21 -3.8972 -2.4451 -1.1077 C.ar 1 UNK -0.0612
24 C22 -4.9314 -2.6456 -0.1981 C.ar 1 UNK -0.0612
25 H -0.5410 -0.0681 -0.4108 H 1 UNK 0.2037
26 H1 5.2635 -2.7608 0.0972 H 1 UNK 0.0238
27 H2 6.9248 -2.4103 0.5096 H 1 UNK 0.0238
28 H3 6.2773 -1.8881 -1.0269 H 1 UNK 0.0238
29 H4 4.6726 -1.5874 2.3919 H 1 UNK 0.0238
30 H5 5.3220 0.0086 2.6819 H 1 UNK 0.0238
31 H6 6.3974 -1.3629 2.5576 H 1 UNK 0.0238
32 H7 6.9637 0.4776 -0.5701 H 1 UNK 0.0238
33 H8 7.7067 -0.1831 0.8668 H 1 UNK 0.0238
34 H9 6.6312 1.1884 0.9911 H 1 UNK 0.0238
35 H10 0.6883 2.1903 -1.7929 H 1 UNK 0.0867
36 H11 0.4106 0.5957 -2.4708 H 1 UNK 0.0867
37 H12 3.2188 -1.9216 0.6664 H 1 UNK 0.0621
38 H13 5.1034 1.5970 -0.6512 H 1 UNK 0.0621
39 H14 -1.9133 0.7613 -2.1033 H 1 UNK 0.0867
40 H15 -1.7336 2.3633 -1.4055 H 1 UNK 0.0867
41 H16 1.1159 -1.1445 -0.2723 H 1 UNK 0.0622
42 H17 2.9989 2.3708 -1.5886 H 1 UNK 0.0622
43 H18 -0.1629 2.7120 0.4041 H 1 UNK 0.0778
44 H19 0.7033 1.3334 1.0384 H 1 UNK 0.0778
45 H20 -1.0156 1.4869 1.3124 H 1 UNK 0.0778
46 H21 -2.7237 2.9452 0.6263 H 1 UNK 0.0622
47 H22 -2.4463 -1.0877 -1.8068 H 1 UNK 0.0624
48 H23 -5.7135 0.4868 2.2511 H 1 UNK 0.0624
49 H24 -4.5232 2.5954 2.2107 H 1 UNK 0.0618
50 H25 -6.0518 -1.7870 1.3651 H 1 UNK 0.0624
51 H26 -3.6369 -3.1959 -1.7662 H 1 UNK 0.0618
52 H27 -5.4375 -3.5448 -0.1828 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 7 1
2 1 11 1
3 1 16 1
4 2 3 1
5 2 4 1
6 2 5 1
7 2 6 1
8 3 9 ar
9 3 10 ar
10 7 8 1
11 8 12 ar
12 8 13 ar
13 9 12 ar
14 10 13 ar
15 11 14 1
16 14 15 ar
17 14 18 ar
18 15 17 ar
19 15 19 ar
20 17 20 ar
21 17 22 ar
22 18 21 ar
23 19 23 ar
24 20 21 ar
25 22 24 ar
26 23 24 ar
27 1 25 1
28 4 26 1
29 4 27 1
30 4 28 1
31 5 29 1
32 5 30 1
33 5 31 1
34 6 32 1
35 6 33 1
36 6 34 1
37 7 35 1
38 7 36 1
39 9 37 1
40 10 38 1
41 11 39 1
42 11 40 1
43 12 41 1
44 13 42 1
45 16 43 1
46 16 44 1
47 16 45 1
48 18 46 1
49 19 47 1
50 20 48 1
51 21 49 1
52 22 50 1
53 23 51 1
54 24 52 1
@<TRIPOS>MOLECULE
FDBD00942
85 90 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.1241 1.3941 -0.6867 O.3 1 UNK -0.3877
2 O1 -2.1811 0.6833 -1.9564 O.3 1 UNK -0.3878
3 O2 0.9439 -3.0452 0.5801 O.3 1 UNK -0.3915
4 O3 -2.6274 -1.9072 -1.2643 O.3 1 UNK -0.3910
5 O4 -1.3580 -1.2917 -3.1678 O.3 1 UNK -0.3943
6 O5 -3.8043 0.0992 0.2956 O.3 1 UNK -0.3452
7 O6 8.5514 -0.0087 0.0524 O.3 1 UNK -0.4571
8 O7 -5.4406 0.5588 1.9515 O.3 1 UNK -0.3431
9 O8 8.7036 2.2758 -0.1790 O.2 1 UNK -0.2456
10 O9 -6.2647 2.7720 0.3135 O.3 1 UNK -0.3841
11 O10 -7.5626 1.1735 -1.5586 O.3 1 UNK -0.3864
12 O11 -8.1614 -1.0831 0.0832 O.3 1 UNK -0.3866
13 C 0.9527 -0.7181 -0.1983 C.3 1 UNK 0.0032
14 C1 1.9159 0.3969 -0.7318 C.3 1 UNK -0.0056
15 C2 3.2674 0.4919 0.0313 C.3 1 UNK 0.0752
16 C3 3.9980 -0.8667 0.1703 C.3 1 UNK 0.0059
17 C4 -0.4199 -0.7735 -1.0322 C.3 1 UNK 0.0540
18 C5 -1.0677 0.6672 -1.0489 C.3 1 UNK 0.0788
19 C6 1.7227 -2.0642 -0.0997 C.3 1 UNK 0.0598
20 C7 3.0215 -1.9390 0.7017 C.3 1 UNK -0.0180
21 C8 5.0707 -0.5776 1.2693 C.3 1 UNK -0.0080
22 C9 1.2227 1.7698 -0.8003 C.3 1 UNK -0.0446
23 C10 3.1649 0.9920 1.4839 C.3 1 UNK -0.0226
24 C11 -0.0859 1.7267 -1.5702 C.3 1 UNK -0.0229
25 C12 -1.4742 -1.7720 -0.4238 C.3 1 UNK 0.0683
26 C13 4.3896 0.4284 2.2184 C.3 1 UNK -0.0432
27 C14 -1.6033 1.0795 0.3504 C.3 1 UNK 0.0032
28 C15 -0.1288 -1.2498 -2.4859 C.3 1 UNK 0.0552
29 C16 4.6189 -1.3684 -1.1490 C.3 1 UNK -0.0563
30 C17 -1.9725 -1.3523 0.9634 C.3 1 UNK 0.0004
31 C18 -2.5549 0.0614 0.9801 C.3 1 UNK 0.0668
32 C19 6.3822 -0.0300 0.7842 C.2 1 UNK -0.0222
33 C20 7.5235 -0.9134 0.4701 C.3 1 UNK 0.1147
34 C21 6.6920 1.2475 0.5791 C.2 1 UNK 0.0252
35 C22 -4.6747 1.0750 0.8576 C.3 1 UNK 0.1881
36 C23 8.0786 1.2703 0.1110 C.2 1 UNK 0.3323
37 C24 -5.5941 1.6327 -0.2275 C.3 1 UNK 0.1341
38 C25 -6.6181 0.5850 -0.6673 C.3 1 UNK 0.1140
39 C26 -6.3516 -0.4840 1.5897 C.3 1 UNK 0.0873
40 C27 -7.3579 0.0031 0.5379 C.3 1 UNK 0.1095
41 C28 -7.0407 -0.9391 2.8731 C.3 1 UNK -0.0361
42 H 4.2048 1.0996 -1.6074 H 1 UNK 0.2102
43 H1 -1.8795 0.4295 -2.8427 H 1 UNK 0.2102
44 H2 0.1018 -3.1688 0.1148 H 1 UNK 0.2098
45 H3 -2.3492 -2.1732 -2.1547 H 1 UNK 0.2098
46 H4 -1.2116 -1.5859 -4.0804 H 1 UNK 0.2094
47 H5 -5.6095 3.4317 0.5901 H 1 UNK 0.2101
48 H6 -7.0970 1.5439 -2.3247 H 1 UNK 0.2100
49 H7 -8.7925 -0.7629 -0.5802 H 1 UNK 0.2100
50 H8 0.6331 -0.4819 0.7952 H 1 UNK 0.0337
51 H9 2.1636 0.0916 -1.7270 H 1 UNK 0.0332
52 H10 1.9319 -2.3445 -1.1109 H 1 UNK 0.0596
53 H11 2.7691 -1.6909 1.7115 H 1 UNK 0.0296
54 H12 3.5248 -2.8794 0.6167 H 1 UNK 0.0296
55 H13 5.3541 -1.5029 1.7259 H 1 UNK 0.0353
56 H14 1.8810 2.4622 -1.2822 H 1 UNK 0.0270
57 H15 0.9987 2.0697 0.2021 H 1 UNK 0.0270
58 H16 2.2638 0.6343 1.9366 H 1 UNK 0.0293
59 H17 3.1418 2.0609 1.5276 H 1 UNK 0.0293
60 H18 -0.5533 2.6865 -1.4979 H 1 UNK 0.0293
61 H19 0.1514 1.4664 -2.5806 H 1 UNK 0.0293
62 H20 -0.9490 -2.7010 -0.3465 H 1 UNK 0.0601
63 H21 5.0676 1.2200 2.4607 H 1 UNK 0.0272
64 H22 4.0977 -0.0491 3.1304 H 1 UNK 0.0272
65 H23 -2.1240 2.0089 0.2503 H 1 UNK 0.0318
66 H24 -0.7539 1.1490 0.9974 H 1 UNK 0.0318
67 H25 0.5348 -0.5639 -2.9697 H 1 UNK 0.0564
68 H26 0.3347 -2.2142 -2.4822 H 1 UNK 0.0564
69 H27 3.8423 -1.5496 -1.8624 H 1 UNK 0.0236
70 H28 5.1558 -2.2761 -0.9680 H 1 UNK 0.0236
71 H29 5.2894 -0.6277 -1.5320 H 1 UNK 0.0236
72 H30 -1.1514 -1.3920 1.6483 H 1 UNK 0.0315
73 H31 -2.7548 -2.0267 1.2428 H 1 UNK 0.0315
74 H32 -2.6987 0.3255 2.0070 H 1 UNK 0.0599
75 H33 7.8288 -1.4638 1.3354 H 1 UNK 0.0746
76 H34 7.2880 -1.6443 -0.2750 H 1 UNK 0.0746
77 H35 6.0755 2.0626 0.7220 H 1 UNK 0.0689
78 H36 -4.0673 1.8626 1.2521 H 1 UNK 0.0937
79 H37 -5.0179 1.9035 -1.0874 H 1 UNK 0.0671
80 H38 -6.0932 -0.2046 -1.1633 H 1 UNK 0.0648
81 H39 -5.8343 -1.3060 1.1406 H 1 UNK 0.0621
82 H40 -7.9746 0.7516 0.9898 H 1 UNK 0.0646
83 H41 -7.5549 -0.1112 3.3147 H 1 UNK 0.0255
84 H42 -6.3082 -1.3108 3.5587 H 1 UNK 0.0255
85 H43 -7.7422 -1.7144 2.6457 H 1 UNK 0.0255
@<TRIPOS>BOND
1 1 15 1
2 2 18 1
3 3 19 1
4 4 25 1
5 5 28 1
6 6 31 1
7 6 35 1
8 7 33 1
9 7 36 1
10 8 35 1
11 8 39 1
12 9 36 2
13 10 37 1
14 11 38 1
15 12 40 1
16 13 14 1
17 13 17 1
18 13 19 1
19 14 15 1
20 14 22 1
21 15 16 1
22 15 23 1
23 16 20 1
24 16 21 1
25 16 29 1
26 17 18 1
27 17 25 1
28 17 28 1
29 18 24 1
30 18 27 1
31 19 20 1
32 21 26 1
33 21 32 1
34 22 24 1
35 23 26 1
36 25 30 1
37 27 31 1
38 30 31 1
39 32 33 1
40 32 34 2
41 34 36 1
42 35 37 1
43 37 38 1
44 38 40 1
45 39 40 1
46 39 41 1
47 1 42 1
48 2 43 1
49 3 44 1
50 4 45 1
51 5 46 1
52 10 47 1
53 11 48 1
54 12 49 1
55 13 50 1
56 14 51 1
57 19 52 1
58 20 53 1
59 20 54 1
60 21 55 1
61 22 56 1
62 22 57 1
63 23 58 1
64 23 59 1
65 24 60 1
66 24 61 1
67 25 62 1
68 26 63 1
69 26 64 1
70 27 65 1
71 27 66 1
72 28 67 1
73 28 68 1
74 29 69 1
75 29 70 1
76 29 71 1
77 30 72 1
78 30 73 1
79 31 74 1
80 33 75 1
81 33 76 1
82 34 77 1
83 35 78 1
84 37 79 1
85 38 80 1
86 39 81 1
87 40 82 1
88 41 83 1
89 41 84 1
90 41 85 1
@<TRIPOS>MOLECULE
FDBD00943
10 9 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.1817 0.0065 -0.5212 S.O 1 UNK 0.0159
2 O 1.4801 0.0532 0.2284 O.2 1 UNK -0.2577
3 C -0.8792 1.3112 0.1464 C.3 1 UNK 0.0115
4 C1 -0.7826 -1.3709 0.1464 C.3 1 UNK 0.0115
5 H -0.4882 2.2670 -0.1337 H 1 UNK 0.0365
6 H1 -0.9080 1.2364 1.2134 H 1 UNK 0.0365
7 H2 -1.8687 1.2018 -0.2457 H 1 UNK 0.0365
8 H3 -0.3240 -2.2962 -0.1336 H 1 UNK 0.0365
9 H4 -1.7774 -1.3329 -0.2457 H 1 UNK 0.0365
10 H5 -0.8167 -1.2983 1.2134 H 1 UNK 0.0365
@<TRIPOS>BOND
1 1 2 2
2 1 3 1
3 1 4 1
4 3 5 1
5 3 6 1
6 3 7 1
7 4 8 1
8 4 9 1
9 4 10 1
@<TRIPOS>MOLECULE
FDBD00944
36 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.5141 -0.7165 -0.0418 O.3 1 UNK -0.4828
2 O1 2.4363 2.9075 -0.0960 O.2 1 UNK -0.2917
3 O2 4.7353 1.6876 -0.0007 O.3 1 UNK -0.5058
4 O3 -5.7287 -0.1582 0.1622 O.3 1 UNK -0.4915
5 O4 -4.1906 -0.0387 -2.1499 O.3 1 UNK -0.5033
6 O5 4.6374 -3.0583 -0.0463 O.3 1 UNK -0.5065
7 C -0.1075 0.4523 0.5151 C.3 1 UNK 0.1323
8 C1 0.3568 1.7161 -0.2063 C.3 1 UNK 0.0520
9 C2 -1.6096 0.2884 0.4171 C.ar 1 UNK -0.0033
10 C3 2.5963 0.5529 -0.0260 C.ar 1 UNK 0.1007
11 C4 1.8543 1.8292 -0.0857 C.2 1 UNK 0.1740
12 C5 1.8834 -0.6497 -0.0300 C.ar 1 UNK 0.1389
13 C6 -2.2208 0.1990 -0.8331 C.ar 1 UNK -0.0098
14 C7 -2.3808 0.2282 1.5774 C.ar 1 UNK -0.0514
15 C8 3.9933 0.5452 -0.0096 C.ar 1 UNK 0.1343
16 C9 2.5713 -1.8637 -0.0516 C.ar 1 UNK 0.0225
17 C10 -3.6046 0.0489 -0.9232 C.ar 1 UNK 0.1588
18 C11 4.6753 -0.6721 -0.0107 C.ar 1 UNK 0.0222
19 C12 3.9664 -1.8737 -0.0366 C.ar 1 UNK 0.1238
20 C13 -3.7646 0.0782 1.4874 C.ar 1 UNK -0.0159
21 C14 -4.3765 -0.0115 0.2371 C.ar 1 UNK 0.1613
22 C15 -6.2364 -1.4911 0.1512 C.3 1 UNK 0.0790
23 H 4.3100 2.5225 0.0003 H 1 UNK 0.2922
24 H1 -3.6648 0.0028 -2.9243 H 1 UNK 0.2923
25 H2 4.1623 -3.8657 -0.0637 H 1 UNK 0.2921
26 H3 0.1758 0.5574 1.5415 H 1 UNK 0.0789
27 H4 -0.1044 2.5729 0.2387 H 1 UNK 0.0385
28 H5 0.0807 1.6645 -1.2388 H 1 UNK 0.0385
29 H6 -1.6495 0.2439 -1.6914 H 1 UNK 0.0659
30 H7 -1.9278 0.2946 2.5023 H 1 UNK 0.0623
31 H8 2.0486 -2.7531 -0.0786 H 1 UNK 0.0691
32 H9 5.7071 -0.6838 0.0077 H 1 UNK 0.0691
33 H10 -4.3357 0.0336 2.3458 H 1 UNK 0.0655
34 H11 -7.3043 -1.4655 0.0901 H 1 UNK 0.0660
35 H12 -5.9424 -1.9922 1.0498 H 1 UNK 0.0660
36 H13 -5.8433 -2.0155 -0.6946 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 7 1
2 1 12 1
3 2 11 2
4 3 15 1
5 4 21 1
6 4 22 1
7 5 17 1
8 6 19 1
9 7 8 1
10 7 9 1
11 8 11 1
12 9 13 ar
13 9 14 ar
14 10 11 1
15 10 12 ar
16 10 15 ar
17 12 16 ar
18 13 17 ar
19 14 20 ar
20 15 18 ar
21 16 19 ar
22 17 21 ar
23 18 19 ar
24 20 21 ar
25 3 23 1
26 5 24 1
27 6 25 1
28 7 26 1
29 8 27 1
30 8 28 1
31 13 29 1
32 14 30 1
33 16 31 1
34 18 32 1
35 20 33 1
36 22 34 1
37 22 35 1
38 22 36 1
@<TRIPOS>MOLECULE
FDBD00945
70 72 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -3.5484 -3.5223 0.2903 F 1 UNK -0.2455
2 O -0.6933 4.5411 -0.4748 O.3 1 UNK -0.3877
3 O1 -3.2713 1.6400 1.2959 O.3 1 UNK -0.3913
4 O2 -5.2762 -0.8953 -1.3219 O.co2 1 UNK -0.5497
5 O3 -5.2494 -0.2964 0.8686 O.co2 1 UNK -0.5497
6 N 2.7533 0.8675 0.2167 N.4 1 UNK 0.2445
7 C 3.3126 2.1973 0.3735 C.3 1 UNK -0.0258
8 C1 1.4454 0.5191 0.3289 C.3 1 UNK 0.0021
9 C2 3.4997 -0.2516 -0.0757 C.3 1 UNK -0.0167
10 C3 1.3123 -0.8177 0.1149 C.3 1 UNK 0.0166
11 C4 2.6143 -1.3294 -0.1455 C.3 1 UNK 0.0106
12 C5 0.4961 1.5473 0.6333 C.2 1 UNK -0.0376
13 C6 3.9563 2.7035 -0.9189 C.3 1 UNK -0.0218
14 C7 4.2822 2.2749 1.5542 C.3 1 UNK -0.0218
15 C8 0.0569 -1.5163 0.1603 C.3 1 UNK -0.0322
16 C9 4.8768 -0.3911 -0.2815 C.3 1 UNK -0.0094
17 C10 3.1261 -2.6099 -0.4346 C.3 1 UNK -0.0446
18 C11 -1.1862 3.3089 0.0456 C.3 1 UNK 0.0759
19 C12 -2.5524 2.9799 -0.5790 C.3 1 UNK 0.0032
20 C13 -0.1780 2.2444 -0.2957 C.2 1 UNK -0.0545
21 C14 -3.1227 1.6286 -0.1218 C.3 1 UNK 0.0629
22 C15 5.3615 -1.6707 -0.5669 C.3 1 UNK -0.0480
23 C16 4.5015 -2.7645 -0.6427 C.3 1 UNK -0.0524
24 C17 -0.3950 -2.0583 1.3626 C.3 1 UNK -0.0471
25 C18 -0.7070 -1.6507 -0.9983 C.3 1 UNK -0.0471
26 C19 -4.4608 1.2860 -0.7806 C.3 1 UNK 0.0130
27 C20 -1.6133 -2.7362 1.4065 C.3 1 UNK -0.0215
28 C21 -1.9253 -2.3286 -0.9542 C.3 1 UNK -0.0215
29 C22 -2.3785 -2.8713 0.2481 C.3 1 UNK 0.1010
30 C23 -5.0373 -0.0282 -0.3072 C.2 1 UNK 0.0442
31 H -1.3212 5.2520 -0.2719 H 1 UNK 0.2102
32 H1 -2.4208 1.8576 1.7084 H 1 UNK 0.2098
33 H2 2.9807 1.8519 0.3565 H 1 UNK 0.2045
34 H3 2.4948 2.8509 0.5946 H 1 UNK 0.0846
35 H4 0.3859 0.5621 0.4723 H 1 UNK 0.0901
36 H5 4.5203 0.0591 -0.1573 H 1 UNK 0.0854
37 H6 0.5496 -1.5674 0.0826 H 1 UNK 0.0366
38 H7 2.2459 -2.3262 -0.2700 H 1 UNK 0.0360
39 H8 0.3194 1.7657 1.6263 H 1 UNK 0.0626
40 H9 4.7825 2.0741 -1.1762 H 1 UNK 0.0284
41 H10 4.3025 3.7058 -0.7761 H 1 UNK 0.0284
42 H11 3.2341 2.6846 -1.7082 H 1 UNK 0.0284
43 H12 5.1183 1.6325 1.3719 H 1 UNK 0.0284
44 H13 3.7819 1.9643 2.4476 H 1 UNK 0.0284
45 H14 4.6246 3.2821 1.6689 H 1 UNK 0.0284
46 H15 -0.8466 -2.0817 0.2551 H 1 UNK 0.0306
47 H16 5.3692 -0.0528 0.6062 H 1 UNK 0.0320
48 H17 5.0792 0.1795 -1.1638 H 1 UNK 0.0320
49 H18 2.6354 -2.9495 -1.3228 H 1 UNK 0.0270
50 H19 2.9400 -3.1663 0.4602 H 1 UNK 0.0270
51 H20 -1.3212 3.3691 1.1053 H 1 UNK 0.0638
52 H21 -2.4427 2.9592 -1.6432 H 1 UNK 0.0318
53 H22 -3.2371 3.7367 -0.2577 H 1 UNK 0.0318
54 H23 0.0038 2.0407 -1.2909 H 1 UNK 0.0596
55 H24 -2.4300 0.8718 -0.4256 H 1 UNK 0.0598
56 H25 6.0792 -1.9003 0.1928 H 1 UNK 0.0267
57 H26 5.7054 -1.5720 -1.5753 H 1 UNK 0.0267
58 H27 4.6174 -3.1766 -1.6233 H 1 UNK 0.0265
59 H28 4.8026 -3.3619 0.1924 H 1 UNK 0.0265
60 H29 -0.4662 -1.2491 2.0591 H 1 UNK 0.0269
61 H30 0.3214 -2.8250 1.5721 H 1 UNK 0.0269
62 H31 -0.0959 -2.1594 -1.7143 H 1 UNK 0.0269
63 H32 -0.9928 -0.6444 -1.2234 H 1 UNK 0.0269
64 H33 -4.3148 1.2318 -1.8392 H 1 UNK 0.0350
65 H34 -5.1548 2.0540 -0.5098 H 1 UNK 0.0350
66 H35 -2.2242 -2.2274 2.1226 H 1 UNK 0.0293
67 H36 -1.3268 -3.7425 1.6307 H 1 UNK 0.0293
68 H37 -1.8539 -3.1377 -1.6508 H 1 UNK 0.0293
69 H38 -2.6413 -1.5613 -1.1630 H 1 UNK 0.0293
70 H39 -3.3210 -2.3919 0.4121 H 1 UNK 0.0651
@<TRIPOS>BOND
1 1 29 1
2 2 18 1
3 3 21 1
4 4 30 ar
5 5 30 ar
6 6 7 1
7 6 8 1
8 6 9 1
9 7 13 1
10 7 14 1
11 8 10 1
12 8 12 1
13 9 11 1
14 9 16 1
15 10 11 1
16 10 15 1
17 11 17 1
18 12 20 2
19 15 24 1
20 15 25 1
21 16 22 1
22 17 23 1
23 18 19 1
24 18 20 1
25 19 21 1
26 21 26 1
27 22 23 1
28 24 27 1
29 25 28 1
30 26 30 1
31 27 29 1
32 28 29 1
33 2 31 1
34 3 32 1
35 6 33 1
36 7 34 1
37 8 35 1
38 9 36 1
39 10 37 1
40 11 38 1
41 12 39 1
42 13 40 1
43 13 41 1
44 13 42 1
45 14 43 1
46 14 44 1
47 14 45 1
48 15 46 1
49 16 47 1
50 16 48 1
51 17 49 1
52 17 50 1
53 18 51 1
54 19 52 1
55 19 53 1
56 20 54 1
57 21 55 1
58 22 56 1
59 22 57 1
60 23 58 1
61 23 59 1
62 24 60 1
63 24 61 1
64 25 62 1
65 25 63 1
66 26 64 1
67 26 65 1
68 27 66 1
69 27 67 1
70 28 68 1
71 28 69 1
72 29 70 1
@<TRIPOS>MOLECULE
FDBD00946
43 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.4545 3.0233 0.2738 O.3 1 UNK -0.3903
2 O1 3.8344 -2.5019 0.6048 O.2 1 UNK -0.3961
3 O2 4.8472 -0.5692 0.8458 O.2 1 UNK -0.1300
4 N -0.7815 -1.4864 -0.8891 N.pl3 1 UNK -0.3358
5 N1 -4.2357 -0.2874 -0.1723 N.4 1 UNK 0.2301
6 N2 3.8348 -1.2492 0.5556 N.4 1 UNK 0.0064
7 C -2.0731 -0.8815 -1.1787 C.3 1 UNK 0.0608
8 C1 -1.8863 0.4706 -1.8741 C.3 1 UNK -0.0256
9 C2 -0.9695 1.4018 -1.0813 C.3 1 UNK -0.0241
10 C3 -2.8965 -0.7856 0.1044 C.3 1 UNK -0.0147
11 C4 0.2939 0.6945 -0.6591 C.ar 1 UNK -0.0260
12 C5 0.3242 -0.7109 -0.5637 C.ar 1 UNK 0.0329
13 C6 1.4274 1.4469 -0.3193 C.ar 1 UNK -0.0493
14 C7 -5.0185 -0.1854 1.0524 C.3 1 UNK -0.0283
15 C8 1.5180 -1.3316 -0.1670 C.ar 1 UNK -0.0101
16 C9 2.6000 0.8120 0.0847 C.ar 1 UNK 0.0082
17 C10 2.6466 -0.5768 0.1569 C.ar 1 UNK 0.1287
18 C11 -6.4141 0.3500 0.7453 C.3 1 UNK -0.0219
19 C12 -4.2920 0.7161 2.0456 C.3 1 UNK -0.0219
20 C13 3.7863 1.6507 0.4351 C.3 1 UNK 0.0714
21 H 4.2227 3.5704 0.5005 H 1 UNK 0.2098
22 H1 4.6087 -2.9608 0.8654 H 1 UNK 0.3292
23 H2 -0.6894 -2.4659 -0.9245 H 1 UNK 0.1466
24 H3 -4.7033 -0.9269 -0.8147 H 1 UNK 0.2017
25 H4 -4.1577 0.6415 -0.5863 H 1 UNK 0.2017
26 H5 -2.6209 -1.4985 -1.8600 H 1 UNK 0.0550
27 H6 -2.8427 0.9380 -1.9827 H 1 UNK 0.0288
28 H7 -1.4317 0.2920 -2.8261 H 1 UNK 0.0288
29 H8 -1.4874 1.7416 -0.2088 H 1 UNK 0.0314
30 H9 -0.7023 2.2275 -1.7072 H 1 UNK 0.0314
31 H10 -2.9689 -1.7569 0.5473 H 1 UNK 0.0832
32 H11 -2.4103 -0.1051 0.7718 H 1 UNK 0.0832
33 H12 1.3929 2.4771 -0.3688 H 1 UNK 0.0625
34 H13 -5.1287 -1.1567 1.4876 H 1 UNK 0.0845
35 H14 1.5625 -2.3613 -0.1139 H 1 UNK 0.0659
36 H15 -6.3345 1.3232 0.3078 H 1 UNK 0.0284
37 H16 -6.9799 0.4115 1.6514 H 1 UNK 0.0284
38 H17 -6.9065 -0.3093 0.0614 H 1 UNK 0.0284
39 H18 -4.1751 1.6918 1.6222 H 1 UNK 0.0284
40 H19 -3.3288 0.3039 2.2630 H 1 UNK 0.0284
41 H20 -4.8625 0.7850 2.9482 H 1 UNK 0.0284
42 H21 4.0660 1.4675 1.4515 H 1 UNK 0.0608
43 H22 4.6044 1.4014 -0.2080 H 1 UNK 0.0608
@<TRIPOS>BOND
1 1 20 1
2 2 6 1
3 3 6 2
4 4 7 1
5 4 12 1
6 5 10 1
7 5 14 1
8 6 17 1
9 7 8 1
10 7 10 1
11 8 9 1
12 9 11 1
13 11 12 ar
14 11 13 ar
15 12 15 ar
16 13 16 ar
17 14 18 1
18 14 19 1
19 15 17 ar
20 16 17 ar
21 16 20 1
22 1 21 1
23 2 22 1
24 4 23 1
25 5 24 1
26 5 25 1
27 7 26 1
28 8 27 1
29 8 28 1
30 9 29 1
31 9 30 1
32 10 31 1
33 10 32 1
34 13 33 1
35 14 34 1
36 15 35 1
37 18 36 1
38 18 37 1
39 18 38 1
40 19 39 1
41 19 40 1
42 19 41 1
43 20 42 1
44 20 43 1
@<TRIPOS>MOLECULE
FDBD00947
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -5.0481 1.4396 0.0330 F 1 UNK -0.1659
2 F1 -5.3037 -0.4143 -1.0733 F 1 UNK -0.1659
3 F2 -5.2600 -0.4465 1.1058 F 1 UNK -0.1659
4 O 5.4998 -0.2095 0.0295 O.2 1 UNK -0.3592
5 O1 1.7343 1.5961 -0.0130 O.2 1 UNK -0.2697
6 N 0.9291 -0.5984 -0.0370 N.am 1 UNK -0.2814
7 N1 5.0619 -1.5284 0.0352 N.ar 1 UNK -0.0857
8 C -0.4545 -0.4197 -0.0248 C.ar 1 UNK 0.0337
9 C1 -3.2211 -0.0624 0.0005 C.ar 1 UNK 0.0549
10 C2 3.3119 -0.1355 -0.0047 C.ar 1 UNK 0.0984
11 C3 -0.9914 0.8676 -0.0036 C.ar 1 UNK -0.0399
12 C4 -1.3010 -1.5283 -0.0334 C.ar 1 UNK -0.0399
13 C5 -2.3747 1.0462 0.0091 C.ar 1 UNK -0.0484
14 C6 -2.6844 -1.3496 -0.0207 C.ar 1 UNK -0.0484
15 C7 1.9345 0.3851 -0.0309 C.2 1 UNK 0.2531
16 C8 4.4250 0.6195 0.0052 C.ar 1 UNK 0.1463
17 C9 -4.7003 0.1285 0.0134 C.3 1 UNK 0.4174
18 C10 3.7282 -1.4499 0.0142 C.ar 1 UNK 0.0825
19 C11 4.7145 2.0599 -0.0043 C.3 1 UNK -0.0029
20 H 1.2415 -1.5319 -0.0518 H 1 UNK 0.1551
21 H1 -0.3651 1.6878 0.0027 H 1 UNK 0.0636
22 H2 -0.9038 -2.4807 -0.0492 H 1 UNK 0.0636
23 H3 -2.7719 1.9986 0.0249 H 1 UNK 0.0624
24 H4 -3.3107 -2.1698 -0.0270 H 1 UNK 0.0624
25 H5 3.0943 -2.2643 0.0124 H 1 UNK 0.0872
26 H6 5.7737 2.2109 0.0106 H 1 UNK 0.0309
27 H7 4.2768 2.5174 0.8583 H 1 UNK 0.0309
28 H8 4.3038 2.5004 -0.8887 H 1 UNK 0.0309
@<TRIPOS>BOND
1 1 17 1
2 2 17 1
3 3 17 1
4 4 7 ar
5 4 16 ar
6 5 15 2
7 6 8 1
8 6 15 am
9 7 18 ar
10 8 11 ar
11 8 12 ar
12 9 13 ar
13 9 14 ar
14 9 17 1
15 10 15 1
16 10 16 ar
17 10 18 ar
18 11 13 ar
19 12 14 ar
20 16 19 1
21 6 20 1
22 11 21 1
23 12 22 1
24 13 23 1
25 14 24 1
26 18 25 1
27 19 26 1
28 19 27 1
29 19 28 1
@<TRIPOS>MOLECULE
FDBD00948
60 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -4.4655 -2.2422 -1.0501 S.O2 1 UNK 0.0446
2 F 3.6426 -3.1721 1.7821 F 1 UNK -0.2055
3 O 2.2663 4.0649 0.7493 O.3 1 UNK -0.3877
4 O1 4.0382 1.6068 -2.2162 O.3 1 UNK -0.3913
5 O2 -5.4573 -3.2480 -0.7163 O.2 1 UNK -0.1552
6 O3 -3.1211 -2.6407 -1.4225 O.2 1 UNK -0.1552
7 O4 5.5454 -2.2287 -0.6299 O.co2 1 UNK -0.5497
8 O5 4.3762 -1.3940 -2.3888 O.co2 1 UNK -0.5497
9 N -3.3241 1.0410 0.1655 N.ar 1 UNK -0.2172
10 N1 -4.4021 -1.0570 0.2048 N.pl3 1 UNK -0.1777
11 N2 -2.0758 -0.9764 0.5886 N.ar 1 UNK -0.2125
12 C -2.2980 3.2135 0.1097 C.3 1 UNK -0.0035
13 C1 -2.1736 1.7346 0.2883 C.ar 1 UNK 0.0566
14 C2 3.5807 2.1332 0.0948 C.3 1 UNK 0.0032
15 C3 -0.9519 1.1517 0.5571 C.ar 1 UNK 0.0224
16 C4 2.3866 3.0452 -0.2374 C.3 1 UNK 0.0760
17 C5 3.8088 1.0188 -0.9381 C.3 1 UNK 0.0629
18 C6 -0.9633 -0.2208 0.6985 C.ar 1 UNK 0.0835
19 C7 0.2785 1.9522 0.6802 C.2 1 UNK -0.0523
20 C8 1.1161 2.2330 -0.3317 C.2 1 UNK -0.0551
21 C9 -3.2057 3.8572 1.1729 C.3 1 UNK -0.0572
22 C10 -2.7874 3.5939 -1.2992 C.3 1 UNK -0.0572
23 C11 4.9714 0.0918 -0.5766 C.3 1 UNK 0.0130
24 C12 -3.2046 -0.2909 0.3253 C.ar 1 UNK 0.2377
25 C13 0.2326 -0.9864 0.9794 C.ar 1 UNK 0.0013
26 C14 -5.6831 -0.3990 0.5932 C.3 1 UNK 0.0261
27 C15 0.6553 -1.9720 0.0875 C.ar 1 UNK -0.0498
28 C16 0.9618 -0.7391 2.1426 C.ar 1 UNK -0.0498
29 C17 4.9275 -1.2300 -1.3079 C.2 1 UNK 0.0442
30 C18 -5.1317 -1.2899 -2.3993 C.3 1 UNK 0.0739
31 C19 1.8072 -2.7103 0.3586 C.ar 1 UNK -0.0258
32 C20 2.1136 -1.4775 2.4138 C.ar 1 UNK -0.0258
33 C21 2.5364 -2.4630 1.5218 C.ar 1 UNK 0.1234
34 H 3.0919 4.5724 0.7922 H 1 UNK 0.2102
35 H1 3.2985 2.1930 -2.4399 H 1 UNK 0.2098
36 H2 -1.3090 3.6021 0.2357 H 1 UNK 0.0359
37 H3 3.4056 1.6802 1.0482 H 1 UNK 0.0318
38 H4 4.4562 2.7484 0.0916 H 1 UNK 0.0318
39 H5 2.5542 3.5097 -1.1866 H 1 UNK 0.0638
40 H6 2.9277 0.4118 -0.9516 H 1 UNK 0.0598
41 H7 0.5145 2.3250 1.6131 H 1 UNK 0.0622
42 H8 0.8685 1.8587 -1.2610 H 1 UNK 0.0598
43 H9 -4.2021 3.4823 1.0655 H 1 UNK 0.0236
44 H10 -3.2084 4.9194 1.0438 H 1 UNK 0.0236
45 H11 -2.8376 3.6175 2.1486 H 1 UNK 0.0236
46 H12 -3.7769 3.2146 -1.4476 H 1 UNK 0.0236
47 H13 -2.1304 3.1723 -2.0309 H 1 UNK 0.0236
48 H14 -2.7952 4.6593 -1.3985 H 1 UNK 0.0236
49 H15 4.9389 -0.1003 0.4755 H 1 UNK 0.0350
50 H16 5.8748 0.5863 -0.8668 H 1 UNK 0.0350
51 H17 -6.4928 -1.0843 0.4532 H 1 UNK 0.0447
52 H18 -5.8387 0.4664 -0.0165 H 1 UNK 0.0447
53 H19 -5.6367 -0.1071 1.6216 H 1 UNK 0.0447
54 H20 0.1158 -2.1550 -0.7730 H 1 UNK 0.0625
55 H21 0.6491 -0.0098 2.8024 H 1 UNK 0.0625
56 H22 -5.2270 -1.9138 -3.2634 H 1 UNK 0.0482
57 H23 -4.4747 -0.4744 -2.6189 H 1 UNK 0.0482
58 H24 -6.0937 -0.9093 -2.1264 H 1 UNK 0.0482
59 H25 2.1200 -3.4395 -0.3013 H 1 UNK 0.0646
60 H26 2.6530 -1.2947 3.2744 H 1 UNK 0.0646
@<TRIPOS>BOND
1 1 5 2
2 1 6 2
3 1 10 1
4 1 30 1
5 2 33 1
6 3 16 1
7 4 17 1
8 7 29 ar
9 8 29 ar
10 9 13 ar
11 9 24 ar
12 10 24 1
13 10 26 1
14 11 18 ar
15 11 24 ar
16 12 13 1
17 12 21 1
18 12 22 1
19 13 15 ar
20 14 16 1
21 14 17 1
22 15 18 ar
23 15 19 1
24 16 20 1
25 17 23 1
26 18 25 1
27 19 20 2
28 23 29 1
29 25 27 ar
30 25 28 ar
31 27 31 ar
32 28 32 ar
33 31 33 ar
34 32 33 ar
35 3 34 1
36 4 35 1
37 12 36 1
38 14 37 1
39 14 38 1
40 16 39 1
41 17 40 1
42 19 41 1
43 20 42 1
44 21 43 1
45 21 44 1
46 21 45 1
47 22 46 1
48 22 47 1
49 22 48 1
50 23 49 1
51 23 50 1
52 26 51 1
53 26 52 1
54 26 53 1
55 27 54 1
56 28 55 1
57 30 56 1
58 30 57 1
59 30 58 1
60 31 59 1
61 32 60 1
@<TRIPOS>MOLECULE
FDBD00949
13 13 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 2.3815 0.9951 -0.0002 F 1 UNK -0.1959
2 O -2.7475 -0.4935 -0.0006 O.2 1 UNK -0.2216
3 N -0.5463 -1.0798 0.0006 N.am 1 UNK -0.1547
4 N1 1.7425 -1.7626 -0.0005 N.pl3 1 UNK -0.2488
5 N2 -1.2205 1.2102 -0.0002 N.am 1 UNK -0.1462
6 C 0.8002 -0.7730 0.0002 C.2 1 UNK 0.2988
7 C1 1.1228 0.5254 0.0002 C.2 1 UNK 0.2231
8 C2 -1.5700 -0.1306 0.0004 C.2 1 UNK 0.4154
9 C3 0.0374 1.5088 0.0000 C.2 1 UNK 0.0669
10 H -0.8011 -2.0308 0.0011 H 1 UNK 0.3028
11 H1 1.4645 -2.7070 -0.0005 H 1 UNK 0.2882
12 H2 2.6994 -1.5311 -0.0010 H 1 UNK 0.2882
13 H3 0.2943 2.5083 0.0000 H 1 UNK 0.0836
@<TRIPOS>BOND
1 1 7 1
2 2 8 2
3 3 6 1
4 3 8 am
5 4 6 1
6 5 8 1
7 5 9 2
8 6 7 2
9 7 9 1
10 3 10 1
11 4 11 1
12 4 12 1
13 9 13 1
@<TRIPOS>MOLECULE
FDBD00950
64 68 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -3.0087 4.7200 -2.2840 F 1 UNK -0.2055
2 F1 -6.3681 -3.9019 -1.6544 F 1 UNK -0.2055
3 O 2.7708 -2.1518 -1.1571 O.2 1 UNK -0.1527
4 N 0.5967 -0.1759 2.2855 N.4 1 UNK 0.2356
5 N1 4.1091 -0.5254 -0.0533 N.am 1 UNK -0.0624
6 N2 4.9856 -1.6485 -1.8157 N.am 1 UNK -0.0782
7 C 3.2093 -0.0619 0.9733 C.3 1 UNK 0.1740
8 C1 1.9590 0.5665 0.3583 C.3 1 UNK 0.0499
9 C2 2.8186 -1.1991 1.9175 C.3 1 UNK 0.0499
10 C3 0.9520 0.9698 1.4368 C.3 1 UNK -0.0258
11 C4 1.7840 -0.7368 2.9450 C.3 1 UNK -0.0258
12 C5 -0.4038 0.2142 3.2788 C.3 1 UNK -0.0319
13 C6 -1.6513 0.7643 2.5877 C.3 1 UNK -0.0117
14 C7 5.4164 -0.0638 -0.2558 C.ar 1 UNK 0.2803
15 C8 -2.2662 -0.2807 1.6454 C.3 1 UNK -0.0374
16 C9 3.8110 -1.5230 -1.0205 C.2 1 UNK 0.6628
17 C10 -3.5938 0.1997 1.0042 C.3 1 UNK 0.0094
18 C11 5.9489 -0.7585 -1.3402 C.ar 1 UNK 0.2786
19 C12 6.1490 0.8899 0.4196 C.ar 1 UNK 0.0161
20 C13 -3.4352 1.4251 0.1129 C.ar 1 UNK -0.0398
21 C14 -4.3471 -0.9137 0.2824 C.ar 1 UNK -0.0398
22 C15 7.2278 -0.5389 -1.8019 C.ar 1 UNK 0.0161
23 C16 7.4513 1.1307 -0.0307 C.ar 1 UNK -0.0551
24 C17 7.9847 0.4240 -1.1293 C.ar 1 UNK -0.0551
25 C18 -3.5654 2.6775 0.6747 C.ar 1 UNK -0.0553
26 C19 -5.7220 -0.8515 0.2199 C.ar 1 UNK -0.0553
27 C20 -3.1662 1.2423 -1.2272 C.ar 1 UNK -0.0553
28 C21 -3.6262 -1.9434 -0.2824 C.ar 1 UNK -0.0553
29 C22 -3.4201 3.7994 -0.1414 C.ar 1 UNK -0.0262
30 C23 -6.4104 -1.8694 -0.4400 C.ar 1 UNK -0.0262
31 C24 -3.0207 2.3640 -2.0435 C.ar 1 UNK -0.0262
32 C25 -4.3146 -2.9613 -0.9425 C.ar 1 UNK -0.0262
33 C26 -3.1476 3.6427 -1.5005 C.ar 1 UNK 0.1234
34 C27 -5.7068 -2.9243 -1.0214 C.ar 1 UNK 0.1234
35 H 0.1986 -0.8993 1.6866 H 1 UNK 0.2033
36 H1 5.0993 -2.2628 -2.5766 H 1 UNK 0.4543
37 H2 3.7228 0.6857 1.5411 H 1 UNK 0.1068
38 H3 1.5003 -0.1419 -0.2995 H 1 UNK 0.0382
39 H4 2.2512 1.4458 -0.1768 H 1 UNK 0.0382
40 H5 3.6923 -1.5409 2.4320 H 1 UNK 0.0382
41 H6 2.3888 -1.9882 1.3366 H 1 UNK 0.0382
42 H7 1.3820 1.7364 2.0470 H 1 UNK 0.0816
43 H8 0.0641 1.3245 0.9564 H 1 UNK 0.0816
44 H9 1.4887 -1.5729 3.5439 H 1 UNK 0.0816
45 H10 2.2261 0.0245 3.5532 H 1 UNK 0.0816
46 H11 0.0076 0.9682 3.9169 H 1 UNK 0.0814
47 H12 -0.6757 -0.6454 3.8550 H 1 UNK 0.0814
48 H13 -1.3834 1.6315 2.0210 H 1 UNK 0.0317
49 H14 -2.3734 1.0136 3.3369 H 1 UNK 0.0317
50 H15 -2.4587 -1.1734 2.2031 H 1 UNK 0.0276
51 H16 -1.5679 -0.4521 0.8530 H 1 UNK 0.0276
52 H17 -4.1955 0.5030 1.8354 H 1 UNK 0.0397
53 H18 5.7534 1.4036 1.2225 H 1 UNK 0.0685
54 H19 7.6090 -1.0608 -2.6065 H 1 UNK 0.0685
55 H20 8.0315 1.8369 0.4485 H 1 UNK 0.0620
56 H21 8.9486 0.6213 -1.4408 H 1 UNK 0.0620
57 H22 -3.7668 2.7830 1.6813 H 1 UNK 0.0621
58 H23 -6.2330 -0.0665 0.6532 H 1 UNK 0.0621
59 H24 -3.0741 0.2922 -1.6193 H 1 UNK 0.0621
60 H25 -2.5964 -1.9611 -0.2182 H 1 UNK 0.0621
61 H26 -3.5142 4.7453 0.2603 H 1 UNK 0.0646
62 H27 -7.4404 -1.8421 -0.4981 H 1 UNK 0.0646
63 H28 -2.8192 2.2479 -3.0490 H 1 UNK 0.0646
64 H29 -3.7939 -3.7417 -1.3725 H 1 UNK 0.0646
@<TRIPOS>BOND
1 1 33 1
2 2 34 1
3 3 16 2
4 4 10 1
5 4 11 1
6 4 12 1
7 5 7 1
8 5 14 1
9 5 16 am
10 6 16 am
11 6 18 1
12 7 8 1
13 7 9 1
14 8 10 1
15 9 11 1
16 12 13 1
17 13 15 1
18 14 18 ar
19 14 19 ar
20 15 17 1
21 17 20 1
22 17 21 1
23 18 22 ar
24 19 23 ar
25 20 25 ar
26 20 27 ar
27 21 26 ar
28 21 28 ar
29 22 24 ar
30 23 24 ar
31 25 29 ar
32 26 30 ar
33 27 31 ar
34 28 32 ar
35 29 33 ar
36 30 34 ar
37 31 33 ar
38 32 34 ar
39 4 35 1
40 6 36 1
41 7 37 1
42 8 38 1
43 8 39 1
44 9 40 1
45 9 41 1
46 10 42 1
47 10 43 1
48 11 44 1
49 11 45 1
50 12 46 1
51 12 47 1
52 13 48 1
53 13 49 1
54 15 50 1
55 15 51 1
56 17 52 1
57 19 53 1
58 22 54 1
59 23 55 1
60 24 56 1
61 25 57 1
62 26 58 1
63 27 59 1
64 28 60 1
65 29 61 1
66 30 62 1
67 31 63 1
68 32 64 1
@<TRIPOS>MOLECULE
FDBD00951
47 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -0.1418 -2.6904 -0.1559 F 1 UNK -0.1909
2 O -4.4218 -0.7029 1.0415 O.3 1 UNK -0.3123
3 O1 -4.3764 1.9686 -1.3502 O.3 1 UNK -0.3803
4 O2 -6.5698 1.1330 0.0387 O.3 1 UNK -0.3863
5 O3 -1.7747 2.3628 0.6155 O.2 1 UNK -0.1731
6 O4 3.8502 -0.3931 -0.0133 O.3 1 UNK -0.4322
7 O5 2.5348 1.4642 0.3002 O.2 1 UNK -0.2011
8 N -2.3602 0.1422 0.3343 N.am 1 UNK -0.0650
9 N1 -0.0554 0.9006 0.3368 N.am 1 UNK 0.0963
10 N2 1.6262 -0.6601 0.0466 N.am 1 UNK -0.1326
11 C -4.4150 0.6225 -0.9228 C.3 1 UNK 0.1722
12 C1 -5.8274 0.1402 -0.6689 C.3 1 UNK 0.1159
13 C2 -3.7643 0.4217 0.4350 C.3 1 UNK 0.2951
14 C3 -5.5989 -1.0345 0.2726 C.3 1 UNK 0.0912
15 C4 -5.3366 -2.3466 -0.4545 C.3 1 UNK -0.0359
16 C5 -1.9184 -1.1615 0.1345 C.2 1 UNK 0.2168
17 C6 -1.4088 1.1994 0.4383 C.2 1 UNK 0.6207
18 C7 -0.6255 -1.4530 0.0369 C.2 1 UNK 0.2744
19 C8 0.3039 -0.3274 0.1513 C.2 1 UNK 0.3632
20 C9 7.5383 0.3737 -0.0812 C.3 1 UNK -0.0502
21 C10 6.2506 -0.4463 -0.1236 C.3 1 UNK -0.0184
22 C11 8.7669 -0.5089 -0.2990 C.3 1 UNK -0.0558
23 C12 5.0193 0.4314 0.0507 C.3 1 UNK 0.0962
24 C13 2.6560 0.2555 0.1276 C.2 1 UNK 0.4987
25 C14 10.0487 0.3088 -0.2912 C.3 1 UNK -0.0653
26 H -4.8024 2.0445 -2.2183 H 1 UNK 0.2103
27 H1 -6.7282 1.8935 -0.5422 H 1 UNK 0.2100
28 H2 1.8568 -1.6067 -0.0946 H 1 UNK 0.3049
29 H3 -3.9181 0.0998 -1.7132 H 1 UNK 0.0715
30 H4 -6.3616 -0.0901 -1.5670 H 1 UNK 0.0648
31 H5 -3.8624 1.3186 1.0102 H 1 UNK 0.1439
32 H6 -6.4782 -1.1809 0.8645 H 1 UNK 0.0622
33 H7 -4.4618 -2.2486 -1.0628 H 1 UNK 0.0255
34 H8 -6.1763 -2.5856 -1.0732 H 1 UNK 0.0255
35 H9 -5.1874 -3.1276 0.2616 H 1 UNK 0.0255
36 H10 -2.6123 -1.9218 0.0602 H 1 UNK 0.1406
37 H11 7.6166 0.8504 0.8736 H 1 UNK 0.0266
38 H12 7.5015 1.1005 -0.8657 H 1 UNK 0.0266
39 H13 6.2745 -1.1707 0.6635 H 1 UNK 0.0298
40 H14 6.1889 -0.9219 -1.0801 H 1 UNK 0.0298
41 H15 8.6762 -1.0043 -1.2431 H 1 UNK 0.0263
42 H16 8.8165 -1.2186 0.5003 H 1 UNK 0.0263
43 H17 5.0603 0.9237 0.9999 H 1 UNK 0.0699
44 H18 4.9864 1.1685 -0.7242 H 1 UNK 0.0699
45 H19 10.0191 1.0260 -1.0847 H 1 UNK 0.0230
46 H20 10.8873 -0.3413 -0.4291 H 1 UNK 0.0230
47 H21 10.1418 0.8172 0.6457 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 18 1
2 2 13 1
3 2 14 1
4 3 11 1
5 4 12 1
6 5 17 2
7 6 23 1
8 6 24 1
9 7 24 2
10 8 13 1
11 8 16 1
12 8 17 am
13 9 17 1
14 9 19 2
15 10 19 1
16 10 24 am
17 11 12 1
18 11 13 1
19 12 14 1
20 14 15 1
21 16 18 2
22 18 19 1
23 20 21 1
24 20 22 1
25 21 23 1
26 22 25 1
27 3 26 1
28 4 27 1
29 10 28 1
30 11 29 1
31 12 30 1
32 13 31 1
33 14 32 1
34 15 33 1
35 15 34 1
36 15 35 1
37 16 36 1
38 20 37 1
39 20 38 1
40 21 39 1
41 21 40 1
42 22 41 1
43 22 42 1
44 23 43 1
45 23 44 1
46 25 45 1
47 25 46 1
48 25 47 1
@<TRIPOS>MOLECULE
FDBD00952
47 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.2944 1.9247 -1.4209 O.3 1 UNK -0.3819
2 O1 6.1604 -2.3805 -1.2417 O.3 1 UNK -0.5033
3 O2 7.9753 -1.6052 0.7158 O.3 1 UNK -0.5033
4 O3 -8.8614 -1.8056 0.3989 O.3 1 UNK -0.5068
5 N 0.7922 1.2844 -0.1473 N.4 1 UNK 0.2291
6 C -1.6573 1.2884 -0.2274 C.3 1 UNK -0.0123
7 C1 -2.9193 0.4350 -0.0821 C.3 1 UNK -0.0443
8 C2 -0.3972 0.4516 -0.0134 C.3 1 UNK -0.0336
9 C3 2.0011 0.5010 0.0644 C.3 1 UNK -0.0028
10 C4 -4.1834 1.2787 -0.2609 C.3 1 UNK -0.0275
11 C5 3.2521 1.3715 -0.1062 C.3 1 UNK 0.1198
12 C6 -5.4329 0.4543 -0.0846 C.ar 1 UNK -0.0471
13 C7 4.5177 0.5715 0.1111 C.ar 1 UNK -0.0104
14 C8 4.7551 -0.5442 -0.6729 C.ar 1 UNK -0.0107
15 C9 5.4106 0.9720 1.0900 C.ar 1 UNK -0.0523
16 C10 -5.9991 -0.1692 -1.1863 C.ar 1 UNK -0.0551
17 C11 -5.9967 0.3336 1.1768 C.ar 1 UNK -0.0551
18 C12 5.9215 -1.2822 -0.4719 C.ar 1 UNK 0.1586
19 C13 6.5770 0.2341 1.2911 C.ar 1 UNK -0.0162
20 C14 -7.1559 -0.9312 -1.0229 C.ar 1 UNK -0.0199
21 C15 -7.1535 -0.4286 1.3401 C.ar 1 UNK -0.0199
22 C16 6.8325 -0.8931 0.5101 C.ar 1 UNK 0.1582
23 C17 -7.7332 -1.0610 0.2403 C.ar 1 UNK 0.1169
24 H 2.4897 2.4425 -1.5799 H 1 UNK 0.2105
25 H1 5.5432 -2.6350 -1.8992 H 1 UNK 0.2923
26 H2 8.1547 -2.3636 0.1957 H 1 UNK 0.2923
27 H3 -9.2503 -2.2302 -0.3403 H 1 UNK 0.2921
28 H4 0.7546 2.0339 0.5435 H 1 UNK 0.2014
29 H5 0.8151 1.6707 -1.0910 H 1 UNK 0.2014
30 H6 -1.6819 2.0743 0.4983 H 1 UNK 0.0317
31 H7 -1.6326 1.6909 -1.2185 H 1 UNK 0.0317
32 H8 -2.9305 -0.0079 0.8918 H 1 UNK 0.0270
33 H9 -2.9064 -0.3197 -0.8405 H 1 UNK 0.0270
34 H10 -0.4199 0.0237 0.9671 H 1 UNK 0.0814
35 H11 -0.3645 -0.3231 -0.7508 H 1 UNK 0.0814
36 H12 2.0302 -0.2979 -0.6468 H 1 UNK 0.0843
37 H13 1.9874 0.1125 1.0613 H 1 UNK 0.0843
38 H14 -4.1823 1.7010 -1.2440 H 1 UNK 0.0313
39 H15 -4.1813 2.0454 0.4855 H 1 UNK 0.0313
40 H16 3.1967 2.1500 0.6258 H 1 UNK 0.0698
41 H17 4.0770 -0.8267 -1.3977 H 1 UNK 0.0659
42 H18 5.2156 1.8069 1.6644 H 1 UNK 0.0622
43 H19 -5.5683 -0.0703 -2.1189 H 1 UNK 0.0621
44 H20 -5.5642 0.8035 1.9874 H 1 UNK 0.0621
45 H21 7.2510 0.5220 2.0177 H 1 UNK 0.0655
46 H22 -7.5848 -1.3990 -1.8367 H 1 UNK 0.0654
47 H23 -7.5805 -0.5246 2.2747 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 11 1
2 2 18 1
3 3 22 1
4 4 23 1
5 5 8 1
6 5 9 1
7 6 7 1
8 6 8 1
9 7 10 1
10 9 11 1
11 10 12 1
12 11 13 1
13 12 16 ar
14 12 17 ar
15 13 14 ar
16 13 15 ar
17 14 18 ar
18 15 19 ar
19 16 20 ar
20 17 21 ar
21 18 22 ar
22 19 22 ar
23 20 23 ar
24 21 23 ar
25 1 24 1
26 2 25 1
27 3 26 1
28 4 27 1
29 5 28 1
30 5 29 1
31 6 30 1
32 6 31 1
33 7 32 1
34 7 33 1
35 8 34 1
36 8 35 1
37 9 36 1
38 9 37 1
39 10 38 1
40 10 39 1
41 11 40 1
42 14 41 1
43 15 42 1
44 16 43 1
45 17 44 1
46 19 45 1
47 20 46 1
48 21 47 1
@<TRIPOS>MOLECULE
FDBD00953
59 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.5484 5.8098 0.4442 Cl 1 UNK -0.0835
2 O 2.2768 -4.5023 -0.1075 O.3 1 UNK -0.4951
3 N -5.0265 -0.4495 0.3391 N.4 1 UNK 0.2348
4 N1 -0.4000 -0.2074 -0.3382 N.pl3 1 UNK -0.3402
5 N2 3.5942 0.8453 0.3734 N.ar 1 UNK -0.2465
6 C -1.1155 0.2327 -1.4883 C.3 1 UNK 0.0180
7 C1 -2.6274 0.1250 -1.2476 C.3 1 UNK -0.0300
8 C2 -3.1033 1.0099 -0.0888 C.3 1 UNK -0.0109
9 C3 -4.6200 0.9268 0.0795 C.3 1 UNK -0.0319
10 C4 0.9546 0.1493 -0.0980 C.ar 1 UNK 0.0460
11 C5 -0.6916 -0.6188 -2.6806 C.3 1 UNK -0.0467
12 C6 -6.4788 -0.5359 0.5013 C.3 1 UNK -0.0348
13 C7 -4.3508 -0.9709 1.5284 C.3 1 UNK -0.0348
14 C8 1.9258 -0.8507 0.0139 C.ar 1 UNK 0.0253
15 C9 1.3045 1.4977 0.0261 C.ar 1 UNK 0.0219
16 C10 3.2518 -0.4520 0.2531 C.ar 1 UNK 0.0737
17 C11 2.6548 1.8046 0.2647 C.ar 1 UNK 0.0748
18 C12 -7.2008 0.0006 -0.7230 C.3 1 UNK -0.0245
19 C13 -4.7147 -2.4255 1.7731 C.3 1 UNK -0.0245
20 C14 1.6023 -2.2135 -0.1063 C.ar 1 UNK -0.0090
21 C15 0.3492 2.5235 -0.0818 C.ar 1 UNK -0.0494
22 C16 4.2232 -1.4431 0.3654 C.ar 1 UNK -0.0322
23 C17 3.0094 3.1452 0.3894 C.ar 1 UNK -0.0173
24 C18 2.5923 -3.1847 0.0101 C.ar 1 UNK 0.1208
25 C19 3.9053 -2.7983 0.2465 C.ar 1 UNK -0.0179
26 C20 0.7297 3.8559 0.0467 C.ar 1 UNK -0.0426
27 C21 2.0627 4.1671 0.2827 C.ar 1 UNK 0.0430
28 C22 3.3443 -5.4408 0.0225 C.3 1 UNK 0.0788
29 H -4.7555 -1.0184 -0.4630 H 1 UNK 0.2033
30 H1 -0.8615 -0.7808 0.3156 H 1 UNK 0.1464
31 H2 -0.8911 1.2596 -1.6884 H 1 UNK 0.0495
32 H3 -2.8671 -0.8932 -1.0224 H 1 UNK 0.0285
33 H4 -3.1221 0.4591 -2.1356 H 1 UNK 0.0285
34 H5 -2.8289 2.0247 -0.2884 H 1 UNK 0.0317
35 H6 -2.6418 0.6661 0.8133 H 1 UNK 0.0317
36 H7 -4.9181 1.5438 0.9013 H 1 UNK 0.0814
37 H8 -5.0888 1.2638 -0.8213 H 1 UNK 0.0814
38 H9 -0.9151 -1.6463 -2.4825 H 1 UNK 0.0247
39 H10 0.3602 -0.5074 -2.8425 H 1 UNK 0.0247
40 H11 -1.2225 -0.3001 -3.5532 H 1 UNK 0.0247
41 H12 -6.7692 0.0372 1.3569 H 1 UNK 0.0812
42 H13 -6.7451 -1.5644 0.6283 H 1 UNK 0.0812
43 H14 -4.6426 -0.3903 2.3785 H 1 UNK 0.0812
44 H15 -3.2940 -0.9073 1.3732 H 1 UNK 0.0812
45 H16 -6.9454 1.0299 -0.8651 H 1 UNK 0.0281
46 H17 -8.2576 -0.0884 -0.5813 H 1 UNK 0.0281
47 H18 -6.9078 -0.5618 -1.5848 H 1 UNK 0.0281
48 H19 -5.7699 -2.5076 1.9306 H 1 UNK 0.0281
49 H20 -4.1961 -2.7822 2.6384 H 1 UNK 0.0281
50 H21 -4.4344 -3.0112 0.9226 H 1 UNK 0.0281
51 H22 0.6252 -2.4953 -0.2818 H 1 UNK 0.0661
52 H23 -0.6399 2.2871 -0.2573 H 1 UNK 0.0625
53 H24 5.2027 -1.1697 0.5409 H 1 UNK 0.0640
54 H25 3.9964 3.3902 0.5651 H 1 UNK 0.0653
55 H26 4.6456 -3.5119 0.3343 H 1 UNK 0.0655
56 H27 0.0267 4.6072 -0.0328 H 1 UNK 0.0632
57 H28 2.9619 -6.4338 -0.0901 H 1 UNK 0.0660
58 H29 3.7932 -5.3388 0.9884 H 1 UNK 0.0660
59 H30 4.0780 -5.2534 -0.7334 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 27 1
2 2 24 1
3 2 28 1
4 3 9 1
5 3 12 1
6 3 13 1
7 4 6 1
8 4 10 1
9 5 16 ar
10 5 17 ar
11 6 7 1
12 6 11 1
13 7 8 1
14 8 9 1
15 10 14 ar
16 10 15 ar
17 12 18 1
18 13 19 1
19 14 16 ar
20 14 20 ar
21 15 17 ar
22 15 21 ar
23 16 22 ar
24 17 23 ar
25 20 24 ar
26 21 26 ar
27 22 25 ar
28 23 27 ar
29 24 25 ar
30 26 27 ar
31 3 29 1
32 4 30 1
33 6 31 1
34 7 32 1
35 7 33 1
36 8 34 1
37 8 35 1
38 9 36 1
39 9 37 1
40 11 38 1
41 11 39 1
42 11 40 1
43 12 41 1
44 12 42 1
45 13 43 1
46 13 44 1
47 18 45 1
48 18 46 1
49 18 47 1
50 19 48 1
51 19 49 1
52 19 50 1
53 20 51 1
54 21 52 1
55 22 53 1
56 23 54 1
57 25 55 1
58 26 56 1
59 28 57 1
60 28 58 1
61 28 59 1
@<TRIPOS>MOLECULE
FDBD00954
38 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -3.2742 0.9409 -2.5357 Cl 1 UNK -0.0820
2 Cl1 -5.5574 -0.0587 -0.4728 Cl 1 UNK -0.0820
3 N 2.7887 1.7872 -1.0200 N.4 1 UNK 0.2303
4 C 0.2339 0.1242 1.2080 C.3 1 UNK 0.0099
5 C1 0.7143 1.5897 1.2172 C.3 1 UNK -0.0367
6 C2 2.9400 0.9883 0.2006 C.3 1 UNK 0.0032
7 C3 2.2278 1.6699 1.3760 C.3 1 UNK -0.0045
8 C4 1.1484 -0.8229 0.4352 C.ar 1 UNK -0.0315
9 C5 2.4234 -0.4196 -0.0136 C.ar 1 UNK 0.0038
10 C6 -1.2243 0.0837 0.7682 C.ar 1 UNK -0.0385
11 C7 0.7545 -2.1603 0.2358 C.ar 1 UNK -0.0575
12 C8 3.2423 -1.3415 -0.6912 C.ar 1 UNK -0.0530
13 C9 -1.5674 0.4785 -0.5206 C.ar 1 UNK -0.0382
14 C10 -2.2012 -0.3480 1.6593 C.ar 1 UNK -0.0565
15 C11 1.5796 -3.0634 -0.4348 C.ar 1 UNK -0.0615
16 C12 2.8214 -2.6526 -0.9032 C.ar 1 UNK -0.0613
17 C13 3.2758 3.1397 -0.8087 C.3 1 UNK -0.0443
18 C14 -2.9024 0.4411 -0.9229 C.ar 1 UNK 0.0595
19 C15 -3.5362 -0.3853 1.2572 C.ar 1 UNK -0.0417
20 C16 -3.8868 0.0092 -0.0341 C.ar 1 UNK 0.0593
21 H 1.8024 1.8224 -1.2777 H 1 UNK 0.2017
22 H1 3.3327 1.3543 -1.7663 H 1 UNK 0.2017
23 H2 0.2927 -0.2591 2.2052 H 1 UNK 0.0397
24 H3 0.2497 2.1047 2.0320 H 1 UNK 0.0276
25 H4 0.4460 2.0412 0.2850 H 1 UNK 0.0276
26 H5 3.9810 0.9199 0.4383 H 1 UNK 0.0903
27 H6 2.5105 1.1836 2.2862 H 1 UNK 0.0324
28 H7 2.5145 2.7006 1.3974 H 1 UNK 0.0324
29 H8 -0.1606 -2.4778 0.5920 H 1 UNK 0.0621
30 H9 4.1678 -1.0423 -1.0361 H 1 UNK 0.0622
31 H10 -0.8373 0.7977 -1.1764 H 1 UNK 0.0635
32 H11 -1.9393 -0.6395 2.6140 H 1 UNK 0.0621
33 H12 1.2678 -4.0360 -0.5829 H 1 UNK 0.0618
34 H13 3.4302 -3.3166 -1.4066 H 1 UNK 0.0618
35 H14 2.7116 3.6039 -0.0270 H 1 UNK 0.0777
36 H15 3.1656 3.7036 -1.7114 H 1 UNK 0.0777
37 H16 4.3089 3.1076 -0.5321 H 1 UNK 0.0777
38 H17 -4.2645 -0.7047 1.9149 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 18 1
2 2 20 1
3 3 6 1
4 3 17 1
5 4 5 1
6 4 8 1
7 4 10 1
8 5 7 1
9 6 7 1
10 6 9 1
11 8 9 ar
12 8 11 ar
13 9 12 ar
14 10 13 ar
15 10 14 ar
16 11 15 ar
17 12 16 ar
18 13 18 ar
19 14 19 ar
20 15 16 ar
21 18 20 ar
22 19 20 ar
23 3 21 1
24 3 22 1
25 4 23 1
26 5 24 1
27 5 25 1
28 6 26 1
29 7 27 1
30 7 28 1
31 11 29 1
32 12 30 1
33 13 31 1
34 14 32 1
35 15 33 1
36 16 34 1
37 17 35 1
38 17 36 1
39 17 37 1
40 19 38 1
@<TRIPOS>MOLECULE
FDBD00955
46 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -5.2916 1.2704 0.2392 Cl 1 UNK -0.0835
2 N 1.0909 1.0916 -0.8074 N.4 1 UNK 0.2337
3 C 0.3181 -1.0166 0.1398 C.3 1 UNK 0.0385
4 C1 0.7011 -1.9615 -1.0183 C.3 1 UNK -0.0382
5 C2 0.6479 -2.1807 1.0972 C.3 1 UNK -0.0382
6 C3 1.3051 0.1430 0.2849 C.3 1 UNK -0.0113
7 C4 0.3445 -3.1325 -0.0788 C.3 1 UNK -0.0511
8 C5 -1.0989 -0.4412 0.1639 C.ar 1 UNK -0.0358
9 C6 2.7399 -0.4179 0.2725 C.3 1 UNK -0.0065
10 C7 3.8705 0.6114 0.4796 C.3 1 UNK -0.0416
11 C8 -1.6229 0.1185 1.3403 C.ar 1 UNK -0.0565
12 C9 -1.9010 -0.4597 -0.9889 C.ar 1 UNK -0.0565
13 C10 -0.2742 1.6146 -0.7697 C.3 1 UNK -0.0431
14 C11 1.3593 0.4557 -2.0968 C.3 1 UNK -0.0431
15 C12 3.6549 1.3540 1.8018 C.3 1 UNK -0.0625
16 C13 3.9619 1.6182 -0.6675 C.3 1 UNK -0.0625
17 C14 -2.9143 0.6455 1.3635 C.ar 1 UNK -0.0431
18 C15 -3.1923 0.0672 -0.9658 C.ar 1 UNK -0.0431
19 C16 -3.6990 0.6201 0.2105 C.ar 1 UNK 0.0410
20 H 1.7388 1.8707 -0.6904 H 1 UNK 0.2031
21 H1 1.7299 -1.9186 -1.3094 H 1 UNK 0.0276
22 H2 0.2691 -1.8662 -1.9926 H 1 UNK 0.0276
23 H3 -0.0149 -2.2752 1.9319 H 1 UNK 0.0276
24 H4 1.5706 -2.2249 1.6371 H 1 UNK 0.0276
25 H5 1.1531 0.6585 1.2101 H 1 UNK 0.0860
26 H6 0.9965 -3.9779 -0.1500 H 1 UNK 0.0266
27 H7 -0.5848 -3.6572 -0.1565 H 1 UNK 0.0266
28 H8 2.8979 -0.8918 -0.6737 H 1 UNK 0.0323
29 H9 2.7973 -1.0817 1.1098 H 1 UNK 0.0323
30 H10 4.7938 0.0711 0.5037 H 1 UNK 0.0297
31 H11 -1.0469 0.1402 2.1963 H 1 UNK 0.0621
32 H12 -1.5312 -0.8673 -1.8619 H 1 UNK 0.0621
33 H13 -0.9682 0.8093 -0.8912 H 1 UNK 0.0777
34 H14 -0.4070 2.3223 -1.5612 H 1 UNK 0.0777
35 H15 -0.4463 2.0949 0.1708 H 1 UNK 0.0777
36 H16 0.6874 -0.3653 -2.2363 H 1 UNK 0.0777
37 H17 2.3677 0.0984 -2.1152 H 1 UNK 0.0777
38 H18 1.2191 1.1687 -2.8822 H 1 UNK 0.0777
39 H19 2.7291 1.8891 1.7635 H 1 UNK 0.0232
40 H20 4.4586 2.0425 1.9593 H 1 UNK 0.0232
41 H21 3.6263 0.6491 2.6063 H 1 UNK 0.0232
42 H22 3.0526 2.1794 -0.7228 H 1 UNK 0.0232
43 H23 4.1154 1.0962 -1.5888 H 1 UNK 0.0232
44 H24 4.7816 2.2835 -0.4936 H 1 UNK 0.0232
45 H25 -3.2892 1.0542 2.2338 H 1 UNK 0.0632
46 H26 -3.7728 0.0480 -1.8188 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 19 1
2 2 6 1
3 2 13 1
4 2 14 1
5 3 4 1
6 3 5 1
7 3 6 1
8 3 8 1
9 4 7 1
10 5 7 1
11 6 9 1
12 8 11 ar
13 8 12 ar
14 9 10 1
15 10 15 1
16 10 16 1
17 11 17 ar
18 12 18 ar
19 17 19 ar
20 18 19 ar
21 2 20 1
22 4 21 1
23 4 22 1
24 5 23 1
25 5 24 1
26 6 25 1
27 7 26 1
28 7 27 1
29 9 28 1
30 9 29 1
31 10 30 1
32 11 31 1
33 12 32 1
34 13 33 1
35 13 34 1
36 13 35 1
37 14 36 1
38 14 37 1
39 14 38 1
40 15 39 1
41 15 40 1
42 15 41 1
43 16 42 1
44 16 43 1
45 16 44 1
46 17 45 1
47 18 46 1
@<TRIPOS>MOLECULE
FDBD00956
60 63 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 F 0.8545 -8.0308 0.4913 F 1 UNK -0.2055
2 O 1.1131 5.6765 -0.6055 O.co2 1 UNK -0.5489
3 O1 2.9836 6.4488 -1.5105 O.co2 1 UNK -0.5489
4 N 3.2993 1.4454 -0.2918 N.4 1 UNK 0.2376
5 N1 5.7873 -3.2148 -0.2460 N.1 1 UNK -0.1956
6 C 2.8450 0.0472 -0.1909 C.3 1 UNK -0.0207
7 C1 3.0834 4.3390 -0.4201 C.3 1 UNK 0.0471
8 C2 2.2500 3.5473 0.6173 C.3 1 UNK 0.0113
9 C3 2.9072 2.1856 0.9245 C.3 1 UNK -0.0278
10 C4 3.3095 3.4872 -1.6903 C.3 1 UNK 0.0027
11 C5 2.7718 2.0514 -1.5275 C.3 1 UNK -0.0305
12 C6 3.2598 -0.7616 -1.4374 C.3 1 UNK -0.0079
13 C7 3.4338 -0.6374 1.0594 C.3 1 UNK -0.0079
14 C8 3.1948 -2.9046 -0.0697 C.3 1 UNK 0.0825
15 C9 2.6781 -2.1860 -1.3368 C.3 1 UNK -0.0253
16 C10 2.8584 -2.0631 1.1812 C.3 1 UNK -0.0253
17 C11 4.4370 4.7126 0.1960 C.ar 1 UNK -0.0351
18 C12 2.0579 4.3421 1.9237 C.3 1 UNK -0.0564
19 C13 2.3394 5.5681 -0.8787 C.2 1 UNK 0.0528
20 C14 2.5495 -4.2852 0.0722 C.ar 1 UNK -0.0273
21 C15 4.6403 -3.0777 -0.1681 C.1 1 UNK 0.0739
22 C16 5.5388 3.8648 0.0472 C.ar 1 UNK -0.0577
23 C17 4.5802 5.9049 0.9126 C.ar 1 UNK -0.0577
24 C18 2.7765 -5.0375 1.2286 C.ar 1 UNK -0.0544
25 C19 1.7344 -4.8077 -0.9366 C.ar 1 UNK -0.0544
26 C20 6.7723 4.2050 0.6078 C.ar 1 UNK -0.0615
27 C21 5.8123 6.2489 1.4737 C.ar 1 UNK -0.0615
28 C22 6.9099 5.3985 1.3206 C.ar 1 UNK -0.0617
29 C23 2.2015 -6.3025 1.3742 C.ar 1 UNK -0.0261
30 C24 1.1571 -6.0722 -0.7951 C.ar 1 UNK -0.0261
31 C25 1.3946 -6.8227 0.3593 C.ar 1 UNK 0.1234
32 H 4.3168 1.4852 -0.3504 H 1 UNK 0.2036
33 H1 1.7777 0.0687 -0.1177 H 1 UNK 0.0851
34 H2 1.2856 3.3814 0.1845 H 1 UNK 0.0362
35 H3 3.7819 2.3553 1.5170 H 1 UNK 0.0817
36 H4 2.1833 1.5907 1.4412 H 1 UNK 0.0817
37 H5 4.3591 3.4419 -1.8933 H 1 UNK 0.0329
38 H6 2.7785 3.9491 -2.4963 H 1 UNK 0.0329
39 H7 1.7032 2.0779 -1.4795 H 1 UNK 0.0815
40 H8 3.0864 1.4646 -2.3651 H 1 UNK 0.0815
41 H9 4.3272 -0.8143 -1.4905 H 1 UNK 0.0320
42 H10 2.8844 -0.2822 -2.3173 H 1 UNK 0.0320
43 H11 3.1756 -0.0725 1.9307 H 1 UNK 0.0320
44 H12 4.4989 -0.6881 0.9711 H 1 UNK 0.0320
45 H13 2.9704 -2.7456 -2.2007 H 1 UNK 0.0285
46 H14 1.6119 -2.1166 -1.2796 H 1 UNK 0.0285
47 H15 1.7953 -2.0035 1.2873 H 1 UNK 0.0285
48 H16 3.2947 -2.5348 2.0368 H 1 UNK 0.0285
49 H17 3.0110 4.5207 2.3760 H 1 UNK 0.0235
50 H18 1.4437 3.7802 2.5960 H 1 UNK 0.0235
51 H19 1.5856 5.2772 1.7061 H 1 UNK 0.0235
52 H20 5.4403 2.9829 -0.4796 H 1 UNK 0.0621
53 H21 3.7706 6.5345 1.0276 H 1 UNK 0.0621
54 H22 3.3727 -4.6559 1.9796 H 1 UNK 0.0622
55 H23 1.5581 -4.2561 -1.7908 H 1 UNK 0.0622
56 H24 7.5817 3.5747 0.4954 H 1 UNK 0.0618
57 H25 5.9116 7.1305 2.0009 H 1 UNK 0.0618
58 H26 7.8212 5.6516 1.7335 H 1 UNK 0.0618
59 H27 2.3727 -6.8521 2.2307 H 1 UNK 0.0646
60 H28 0.5556 -6.4517 -1.5429 H 1 UNK 0.0646
@<TRIPOS>BOND
1 31 1 1
2 19 2 ar
3 19 3 ar
4 6 4 1
5 4 9 1
6 4 11 1
7 21 5 3
8 12 6 1
9 13 6 1
10 8 7 1
11 10 7 1
12 7 17 1
13 7 19 1
14 9 8 1
15 8 18 1
16 11 10 1
17 15 12 1
18 16 13 1
19 14 15 1
20 14 16 1
21 20 14 1
22 14 21 1
23 17 22 ar
24 17 23 ar
25 24 20 ar
26 20 25 ar
27 22 26 ar
28 23 27 ar
29 29 24 ar
30 25 30 ar
31 26 28 ar
32 27 28 ar
33 29 31 ar
34 30 31 ar
35 4 32 1
36 6 33 1
37 8 34 1
38 9 35 1
39 9 36 1
40 10 37 1
41 10 38 1
42 11 39 1
43 11 40 1
44 12 41 1
45 12 42 1
46 13 43 1
47 13 44 1
48 15 45 1
49 15 46 1
50 16 47 1
51 16 48 1
52 18 49 1
53 18 50 1
54 18 51 1
55 22 52 1
56 23 53 1
57 24 54 1
58 25 55 1
59 26 56 1
60 27 57 1
61 28 58 1
62 29 59 1
63 30 60 1
@<TRIPOS>MOLECULE
FDBD00957
30 30 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 1.9862 -0.0992 1.9501 O.2 1 UNK -0.2960
2 O1 5.5931 0.0558 -0.1101 O.2 1 UNK -0.2747
3 N 4.3150 -1.7228 -0.5939 N.am 1 UNK -0.3138
4 C 3.2526 0.4142 -0.0152 C.3 1 UNK 0.1045
5 C1 1.9553 -1.7785 0.2763 C.3 1 UNK 0.0312
6 C2 2.3555 -0.4433 0.8391 C.2 1 UNK 0.1524
7 C3 2.6114 0.7017 -1.3919 C.3 1 UNK -0.0351
8 C4 3.6465 1.7390 0.6820 C.3 1 UNK -0.0351
9 C5 4.4813 -0.4282 -0.2483 C.2 1 UNK 0.2264
10 C6 2.9765 -2.2658 -0.7752 C.3 1 UNK 0.0209
11 C7 0.5716 -1.6687 -0.3904 C.3 1 UNK -0.0542
12 C8 1.1960 1.2984 -1.2627 C.3 1 UNK -0.0639
13 C9 2.4231 2.6059 1.0399 C.3 1 UNK -0.0639
14 H 5.1011 -2.3011 -0.7236 H 1 UNK 0.1487
15 H1 1.9239 -2.4810 1.0827 H 1 UNK 0.0390
16 H2 2.5502 -0.2144 -1.9414 H 1 UNK 0.0277
17 H3 3.2250 1.4186 -1.8964 H 1 UNK 0.0277
18 H4 4.2814 2.2964 0.0254 H 1 UNK 0.0277
19 H5 4.1455 1.4893 1.5950 H 1 UNK 0.0277
20 H6 3.0353 -3.3327 -0.7185 H 1 UNK 0.0469
21 H7 2.6289 -1.9234 -1.7275 H 1 UNK 0.0469
22 H8 0.6178 -0.9637 -1.1940 H 1 UNK 0.0237
23 H9 -0.1470 -1.3404 0.3312 H 1 UNK 0.0237
24 H10 0.2825 -2.6257 -0.7718 H 1 UNK 0.0237
25 H11 0.5592 0.6005 -0.7603 H 1 UNK 0.0230
26 H12 0.8041 1.5012 -2.2375 H 1 UNK 0.0230
27 H13 1.2422 2.2077 -0.7006 H 1 UNK 0.0230
28 H14 1.9011 2.8730 0.1449 H 1 UNK 0.0230
29 H15 2.7491 3.4934 1.5409 H 1 UNK 0.0230
30 H16 1.7699 2.0531 1.6823 H 1 UNK 0.0230
@<TRIPOS>BOND
1 6 1 2
2 9 2 2
3 9 3 am
4 3 10 1
5 4 6 1
6 4 7 1
7 4 8 1
8 4 9 1
9 6 5 1
10 5 10 1
11 5 11 1
12 7 12 1
13 8 13 1
14 3 14 1
15 5 15 1
16 7 16 1
17 7 17 1
18 8 18 1
19 8 19 1
20 10 20 1
21 10 21 1
22 11 22 1
23 11 23 1
24 11 24 1
25 12 25 1
26 12 26 1
27 12 27 1
28 13 28 1
29 13 29 1
30 13 30 1
@<TRIPOS>MOLECULE
FDBD00958
51 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.0073 -1.6633 1.2595 O.3 1 UNK -0.3560
2 O1 -5.6032 1.5755 0.2665 O.3 1 UNK -0.3912
3 O2 5.3111 -0.8375 -0.0879 O.2 1 UNK -0.5074
4 N 5.2777 2.6830 0.0492 N.1 1 UNK -0.1911
5 C 1.1254 0.0882 -0.3107 C.3 1 UNK 0.0077
6 C1 1.5501 -1.3659 -0.0710 C.3 1 UNK 0.1095
7 C2 -0.3356 0.2536 0.2440 C.3 1 UNK -0.0295
8 C3 -1.3075 -0.8314 -0.3328 C.3 1 UNK -0.0341
9 C4 -2.6907 -0.6241 0.2924 C.3 1 UNK -0.0301
10 C5 -3.2773 0.7688 -0.0108 C.3 1 UNK -0.0030
11 C6 3.0094 -1.6586 0.2251 C.3 1 UNK 0.1463
12 C7 0.6419 -2.4364 -0.6046 C.3 1 UNK -0.0200
13 C8 -0.7739 -2.2491 -0.0633 C.3 1 UNK -0.0469
14 C9 -0.9091 1.6874 0.1022 C.3 1 UNK -0.0488
15 C10 -2.3541 1.8221 0.6160 C.3 1 UNK -0.0447
16 C11 2.1050 1.0685 0.4194 C.3 1 UNK -0.0062
17 C12 -3.8242 -1.5767 -0.0779 C.3 1 UNK -0.0470
18 C13 -4.6469 0.6187 0.6804 C.3 1 UNK 0.0609
19 C14 1.2043 0.3900 -1.8302 C.3 1 UNK -0.0562
20 C15 -5.0996 -0.8065 0.3097 C.3 1 UNK -0.0261
21 C16 3.9695 -0.5416 0.1079 C.2 1 UNK 0.1388
22 C17 -3.4657 1.0771 -1.5179 C.3 1 UNK -0.0569
23 C18 3.5729 0.7448 0.2123 C.2 1 UNK 0.0697
24 C19 4.5131 1.8136 0.1225 C.1 1 UNK 0.0982
25 H -5.2981 2.4636 0.5096 H 1 UNK 0.2098
26 H1 5.5883 -1.7296 -0.1606 H 1 UNK 0.2918
27 H2 -0.2571 0.0891 1.2984 H 1 UNK 0.0310
28 H3 -1.3793 -0.7269 -1.3953 H 1 UNK 0.0306
29 H4 -2.4250 -0.7979 1.3142 H 1 UNK 0.0310
30 H5 3.7523 -2.3557 -0.1021 H 1 UNK 0.0707
31 H6 1.0109 -3.3946 -0.3037 H 1 UNK 0.0294
32 H7 0.6176 -2.3717 -1.6724 H 1 UNK 0.0294
33 H8 -1.4215 -2.9581 -0.5353 H 1 UNK 0.0269
34 H9 -0.7466 -2.3977 0.9960 H 1 UNK 0.0269
35 H10 -0.8904 1.9593 -0.9325 H 1 UNK 0.0268
36 H11 -0.2998 2.3317 0.7010 H 1 UNK 0.0268
37 H12 -2.3576 1.6985 1.6788 H 1 UNK 0.0271
38 H13 -2.7175 2.7907 0.3426 H 1 UNK 0.0271
39 H14 1.8974 1.0317 1.4684 H 1 UNK 0.0327
40 H15 1.9405 2.0389 -0.0003 H 1 UNK 0.0327
41 H16 -3.7490 -2.4902 0.4742 H 1 UNK 0.0269
42 H17 -3.8084 -1.8536 -1.1113 H 1 UNK 0.0269
43 H18 -4.5596 0.7812 1.7344 H 1 UNK 0.0599
44 H19 0.5441 -0.2655 -2.3588 H 1 UNK 0.0236
45 H20 2.2067 0.2385 -2.1723 H 1 UNK 0.0236
46 H21 0.9165 1.4052 -2.0076 H 1 UNK 0.0236
47 H22 -5.5749 -1.2739 1.1467 H 1 UNK 0.0290
48 H23 -5.8061 -0.7940 -0.4938 H 1 UNK 0.0290
49 H24 -2.5077 1.1785 -1.9837 H 1 UNK 0.0236
50 H25 -4.0148 1.9886 -1.6296 H 1 UNK 0.0236
51 H26 -4.0046 0.2771 -1.9810 H 1 UNK 0.0236
@<TRIPOS>BOND
1 1 6 1
2 1 11 1
3 2 18 1
4 3 21 1
5 4 24 3
6 5 6 1
7 5 7 1
8 5 16 1
9 5 19 1
10 6 11 1
11 6 12 1
12 7 8 1
13 7 14 1
14 8 9 1
15 8 13 1
16 9 10 1
17 9 17 1
18 10 15 1
19 10 18 1
20 10 22 1
21 11 21 1
22 12 13 1
23 14 15 1
24 16 23 1
25 17 20 1
26 18 20 1
27 21 23 2
28 23 24 1
29 2 25 1
30 3 26 1
31 7 27 1
32 8 28 1
33 9 29 1
34 11 30 1
35 12 31 1
36 12 32 1
37 13 33 1
38 13 34 1
39 14 35 1
40 14 36 1
41 15 37 1
42 15 38 1
43 16 39 1
44 16 40 1
45 17 41 1
46 17 42 1
47 18 43 1
48 19 44 1
49 19 45 1
50 19 46 1
51 20 47 1
52 20 48 1
53 22 49 1
54 22 50 1
55 22 51 1
@<TRIPOS>MOLECULE
FDBD00959
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -2.6934 0.0757 -2.6928 Cl 1 UNK -0.0831
2 Cl1 -4.7330 3.8524 0.5550 Cl 1 UNK -0.0835
3 Cl2 1.0397 2.7721 1.1594 Cl 1 UNK -0.0831
4 Cl3 6.2875 1.9490 0.2919 Cl 1 UNK -0.0835
5 O 0.1607 -0.5234 0.0470 O.3 1 UNK -0.3610
6 N -0.7125 -3.2719 0.5493 N.4 1 UNK -0.1848
7 N1 -0.0591 -5.2241 -0.2443 N.4 1 UNK -0.3096
8 C -1.1786 -0.9279 -0.2031 C.3 1 UNK 0.1444
9 C1 -1.5337 -2.0832 0.7439 C.3 1 UNK 0.1820
10 C2 -2.0817 0.2743 -0.0443 C.3 1 UNK 0.0056
11 C3 0.5777 0.4890 -0.8592 C.3 1 UNK 0.0751
12 C4 -2.7934 0.7806 -1.1204 C.3 1 UNK 0.0482
13 C5 -2.1726 0.8509 1.2136 C.3 1 UNK -0.0531
14 C6 1.9885 0.8755 -0.5519 C.3 1 UNK -0.0035
15 C7 0.4597 -3.5386 1.1794 C.3 1 UNK 0.1887
16 C8 -0.9922 -4.2995 -0.2935 C.3 1 UNK 0.2454
17 C9 -3.6166 1.8914 -0.9347 C.3 1 UNK -0.0247
18 C10 -2.9957 1.9616 1.3991 C.3 1 UNK -0.0430
19 C11 -3.7177 2.4818 0.3250 C.3 1 UNK 0.0424
20 C12 0.8487 -4.7561 0.6725 C.3 1 UNK 0.0703
21 C13 2.2878 1.8976 0.3491 C.3 1 UNK 0.0477
22 C14 3.0183 0.1856 -1.1914 C.3 1 UNK -0.0536
23 C15 3.6172 2.2297 0.6101 C.3 1 UNK -0.0247
24 C16 4.3475 0.5178 -0.9304 C.3 1 UNK -0.0430
25 C17 4.6470 1.5398 -0.0295 C.3 1 UNK 0.0424
26 H -0.0201 -6.0662 -0.7528 H 1 UNK 0.1705
27 H1 -1.3051 -1.2918 -1.2013 H 1 UNK 0.0711
28 H2 -1.4068 -1.7458 1.7513 H 1 UNK 0.1061
29 H3 -2.5446 -2.3626 0.5321 H 1 UNK 0.1061
30 H4 -0.0576 1.3439 -0.7572 H 1 UNK 0.0611
31 H5 0.5171 0.1202 -1.8618 H 1 UNK 0.0611
32 H6 -1.6364 0.4619 2.0049 H 1 UNK 0.0622
33 H7 0.9481 -2.9591 1.8799 H 1 UNK 0.1392
34 H8 -1.8294 -4.3482 -0.8950 H 1 UNK 0.1598
35 H9 -4.1508 2.2764 -1.7293 H 1 UNK 0.0647
36 H10 -3.0705 2.3985 2.3311 H 1 UNK 0.0632
37 H11 1.7108 -5.2532 0.9458 H 1 UNK 0.0869
38 H12 2.7967 -0.5707 -1.8577 H 1 UNK 0.0622
39 H13 3.8388 2.9859 1.2765 H 1 UNK 0.0647
40 H14 5.1094 0.0075 -1.4038 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 12 1
2 2 19 1
3 3 21 1
4 4 25 1
5 5 8 1
6 5 11 1
7 6 9 1
8 6 15 1
9 6 16 1
10 7 16 1
11 7 20 1
12 8 9 1
13 8 10 1
14 10 12 1
15 10 13 1
16 11 14 1
17 12 17 1
18 13 18 1
19 14 21 1
20 14 22 1
21 15 20 1
22 17 19 1
23 18 19 1
24 21 23 1
25 22 24 1
26 23 25 1
27 24 25 1
28 7 26 1
29 8 27 1
30 9 28 1
31 9 29 1
32 11 30 1
33 11 31 1
34 13 32 1
35 15 33 1
36 16 34 1
37 17 35 1
38 18 36 1
39 20 37 1
40 22 38 1
41 23 39 1
42 24 40 1
@<TRIPOS>MOLECULE
FDBD00960
217 217 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 14.0537 12.9806 1.8322 S.3 1 UNK -0.0405
2 S1 27.2548 5.8641 -0.4939 S.3 1 UNK -0.0405
3 S2 24.4248 -0.1561 0.5804 S.3 1 UNK -0.0405
4 S3 3.1440 7.6373 -0.0091 S.3 1 UNK -0.0405
5 S4 -4.0257 2.8195 0.2864 S.3 1 UNK -0.0405
6 O 17.0474 8.7824 -1.1541 O.2 1 UNK -0.2738
7 O1 20.2290 7.2295 1.4614 O.2 1 UNK -0.2738
8 O2 15.1971 7.7491 0.9454 O.2 1 UNK -0.2738
9 O3 10.9132 8.1446 -1.2316 O.2 1 UNK -0.2738
10 O4 22.1333 3.4253 -0.1063 O.2 1 UNK -0.2738
11 O5 9.4795 5.6310 0.2441 O.2 1 UNK -0.2738
12 O6 13.9142 3.1751 0.3367 O.3 1 UNK -0.3897
13 O7 17.5142 3.1045 2.0242 O.2 1 UNK -0.2738
14 O8 4.1933 2.1736 1.9266 O.3 1 UNK -0.3897
15 O9 16.4739 5.8146 -1.7450 O.2 1 UNK -0.2737
16 O10 5.0753 4.9344 -1.5635 O.2 1 UNK -0.2737
17 O11 2.9251 3.3556 -1.2074 O.2 1 UNK -0.2738
18 O12 -0.0725 2.5477 2.4868 O.2 1 UNK -0.2758
19 O13 13.1015 14.0616 2.0848 O.3 1 UNK -0.7204
20 O14 15.3870 13.4238 2.1872 O.2 1 UNK -0.1805
21 O15 14.0106 12.6193 0.4290 O.2 1 UNK -0.1805
22 O16 28.3981 4.9960 -0.2585 O.3 1 UNK -0.7204
23 O17 27.7204 7.1631 -0.9373 O.2 1 UNK -0.1805
24 O18 26.5055 6.0147 0.7376 O.2 1 UNK -0.1805
25 O19 25.1248 1.1279 0.5119 O.3 1 UNK -0.7204
26 O20 24.6147 -0.7464 1.8916 O.2 1 UNK -0.1805
27 O21 24.9479 -1.0506 -0.4334 O.2 1 UNK -0.1805
28 O22 2.7220 9.0324 -0.1598 O.3 1 UNK -0.7204
29 O23 2.8652 6.9118 -1.2335 O.2 1 UNK -0.1805
30 O24 2.4214 7.0392 1.0964 O.2 1 UNK -0.1805
31 O25 -4.6857 4.1024 0.5125 O.3 1 UNK -0.7204
32 O26 -4.6680 2.1387 -0.8210 O.2 1 UNK -0.1805
33 O27 -4.1261 2.0073 1.4835 O.2 1 UNK -0.1805
34 N 18.7884 9.0692 0.2645 N.am 1 UNK -0.3025
35 N1 15.2519 9.9653 0.4718 N.am 1 UNK -0.3025
36 N2 21.4947 6.6983 -0.3336 N.am 1 UNK -0.3023
37 N3 12.8605 7.4191 -0.3286 N.am 1 UNK -0.3023
38 N4 10.1046 5.6897 -1.9329 N.am 1 UNK -0.3024
39 N5 20.3096 4.3746 0.8495 N.am 1 UNK -0.3023
40 N6 17.4901 4.0458 -0.0332 N.am 1 UNK -0.3003
41 N7 6.9428 4.9305 -0.2872 N.am 1 UNK -0.3022
42 N8 14.3276 5.1725 -1.4329 N.am 1 UNK -0.3136
43 N9 12.1779 11.2201 2.6401 N.4 1 UNK 0.2422
44 N10 25.0710 6.0329 -2.0602 N.4 1 UNK 0.2422
45 N11 3.4476 4.5299 0.6687 N.am 1 UNK -0.3003
46 N12 0.6002 4.1818 1.1098 N.am 1 UNK -0.3038
47 N13 22.1179 0.9987 1.3226 N.4 1 UNK 0.2422
48 N14 5.6502 8.2467 -0.7609 N.4 1 UNK 0.2422
49 N15 -2.1585 3.8655 -1.3519 N.4 1 UNK 0.2422
50 C 16.6615 10.0636 0.8050 C.3 1 UNK 0.0996
51 C1 19.6798 8.2914 -0.5747 C.3 1 UNK 0.0996
52 C2 17.1206 11.5359 0.8216 C.3 1 UNK -0.0236
53 C3 20.5676 9.2358 -1.4103 C.3 1 UNK -0.0236
54 C4 16.8918 12.2108 -0.5456 C.3 1 UNK -0.0446
55 C5 21.2013 10.3324 -0.5300 C.3 1 UNK -0.0446
56 C6 17.5134 9.2449 -0.1254 C.2 1 UNK 0.2340
57 C7 13.1920 8.7352 0.1830 C.3 1 UNK 0.1042
58 C8 20.4922 7.3583 0.2758 C.2 1 UNK 0.2340
59 C9 22.2570 5.7335 0.4367 C.3 1 UNK 0.1042
60 C10 14.6391 8.7699 0.5749 C.2 1 UNK 0.2341
61 C11 11.5037 5.8778 -1.5923 C.3 1 UNK 0.1008
62 C12 12.3104 9.1087 1.3884 C.3 1 UNK 0.0144
63 C13 23.7271 5.6960 -0.0264 C.3 1 UNK 0.0144
64 C14 16.9253 13.7400 -0.3724 C.3 1 UNK -0.0626
65 C15 17.9966 11.7963 -1.5354 C.3 1 UNK -0.0626
66 C16 21.7952 11.4305 -1.4318 C.3 1 UNK -0.0626
67 C17 22.3201 9.7317 0.3429 C.3 1 UNK -0.0626
68 C18 12.3767 5.6468 -2.8439 C.3 1 UNK -0.0103
69 C19 19.5602 3.1319 0.8280 C.3 1 UNK 0.1042
70 C20 11.7280 7.2565 -1.0356 C.2 1 UNK 0.2340
71 C21 21.5675 4.3989 0.3662 C.2 1 UNK 0.2341
72 C22 7.7638 5.4453 -1.3727 C.3 1 UNK 0.1042
73 C23 -3.3780 -0.4540 -0.2791 C.3 1 UNK -0.0441
74 C24 11.9719 10.6088 1.3190 C.3 1 UNK -0.0300
75 C25 -2.1132 -0.3995 0.5980 C.3 1 UNK -0.0505
76 C26 13.8622 5.9549 -2.5628 C.3 1 UNK 0.0138
77 C27 23.8197 5.4577 -1.5459 C.3 1 UNK -0.0300
78 C28 20.0751 2.2010 1.9437 C.3 1 UNK 0.0144
79 C29 -0.9817 0.3026 -0.1743 C.3 1 UNK -0.0524
80 C30 16.0620 4.3130 0.0356 C.3 1 UNK 0.1252
81 C31 9.1947 5.5961 -0.9429 C.2 1 UNK 0.2341
82 C32 7.2499 6.7934 -1.9190 C.3 1 UNK 0.0144
83 C33 0.2416 0.4599 0.7459 C.3 1 UNK -0.0448
84 C34 18.0955 3.4271 0.9998 C.2 1 UNK 0.2342
85 C35 4.8516 4.1494 0.6595 C.3 1 UNK 0.1252
86 C36 -4.5695 -0.9411 0.5668 C.3 1 UNK -0.0533
87 C37 1.1831 4.5679 -0.1660 C.3 1 UNK 0.1041
88 C38 15.3020 2.9674 0.0591 C.3 1 UNK 0.0792
89 C39 15.6402 5.1719 -1.1279 C.2 1 UNK 0.2359
90 C40 20.6507 0.9240 1.3086 C.3 1 UNK -0.0300
91 C41 0.9051 1.8208 0.4657 C.3 1 UNK 0.0240
92 C42 -3.1560 -1.4057 -1.4707 C.3 1 UNK -0.0624
93 C43 5.6324 4.7043 -0.5021 C.2 1 UNK 0.2365
94 C44 7.0498 7.7991 -0.7695 C.3 1 UNK -0.0300
95 C45 5.1220 2.6572 0.9515 C.3 1 UNK 0.0792
96 C46 0.2936 4.1422 -1.3520 C.3 1 UNK 0.0144
97 C47 2.6033 4.0898 -0.2866 C.2 1 UNK 0.2342
98 C48 0.4417 2.8798 1.4326 C.2 1 UNK 0.2136
99 C49 -5.8834 -0.7331 -0.2101 C.3 1 UNK -0.0650
100 C50 13.5988 11.5426 2.8447 C.3 1 UNK 0.0750
101 C51 -1.0708 4.8491 -1.2466 C.3 1 UNK -0.0300
102 C52 15.4701 2.2092 -1.2720 C.3 1 UNK -0.0367
103 C53 26.1977 5.1321 -1.7771 C.3 1 UNK 0.0750
104 C54 5.0270 1.7984 -0.3241 C.3 1 UNK -0.0367
105 C55 22.6521 0.1037 0.2880 C.3 1 UNK 0.0750
106 C56 4.9261 7.5844 0.3338 C.3 1 UNK 0.0750
107 C57 -2.2746 3.1035 -0.1003 C.3 1 UNK 0.0750
108 H 13.8202 3.6526 1.1758 H 1 UNK 0.2099
109 H1 4.2549 2.7157 2.7286 H 1 UNK 0.2099
110 H2 19.1119 9.4626 1.1070 H 1 UNK 0.1495
111 H3 14.7517 10.7597 0.1752 H 1 UNK 0.1495
112 H4 21.7059 6.8664 -1.2804 H 1 UNK 0.1495
113 H5 13.4571 6.6542 -0.1604 H 1 UNK 0.1495
114 H6 9.8243 5.6313 -2.8748 H 1 UNK 0.1495
115 H7 19.9023 5.1933 1.2142 H 1 UNK 0.1495
116 H8 18.0089 4.3140 -0.8258 H 1 UNK 0.1496
117 H9 7.3408 4.7495 0.5949 H 1 UNK 0.1495
118 H10 13.6914 4.6479 -0.8950 H 1 UNK 0.1487
119 H11 11.8748 10.5671 3.3627 H 1 UNK 0.2030
120 H12 11.6340 12.0814 2.6927 H 1 UNK 0.2030
121 H13 25.2380 6.9330 -1.6104 H 1 UNK 0.2030
122 H14 24.9900 6.1577 -3.0693 H 1 UNK 0.2030
123 H15 3.1088 5.1171 1.3826 H 1 UNK 0.1496
124 H16 0.3177 4.8782 1.7458 H 1 UNK 0.1495
125 H17 22.4663 0.7108 2.2370 H 1 UNK 0.2030
126 H18 22.4160 1.9564 1.1372 H 1 UNK 0.2030
127 H19 5.2122 8.0080 -1.6506 H 1 UNK 0.2030
128 H20 5.6190 9.2571 -0.6245 H 1 UNK 0.2030
129 H21 -1.9601 3.2243 -2.1199 H 1 UNK 0.2030
130 H22 -3.0357 4.3558 -1.5264 H 1 UNK 0.2030
131 H23 16.7869 9.6613 1.7885 H 1 UNK 0.0594
132 H24 19.1114 7.6949 -1.2574 H 1 UNK 0.0594
133 H25 18.1635 11.5729 1.0582 H 1 UNK 0.0290
134 H26 16.5462 12.0600 1.5567 H 1 UNK 0.0290
135 H27 19.9690 9.6986 -2.1669 H 1 UNK 0.0290
136 H28 21.3541 8.6591 -1.8506 H 1 UNK 0.0290
137 H29 15.9407 11.9037 -0.9278 H 1 UNK 0.0296
138 H30 20.4474 10.7495 0.1045 H 1 UNK 0.0296
139 H31 13.0090 9.4522 -0.5899 H 1 UNK 0.0596
140 H32 22.2926 6.0229 1.4662 H 1 UNK 0.0596
141 H33 11.7804 5.1681 -0.8408 H 1 UNK 0.0595
142 H34 12.8381 8.9020 2.2960 H 1 UNK 0.0340
143 H35 11.4080 8.5341 1.3670 H 1 UNK 0.0340
144 H36 24.2349 4.9044 0.4838 H 1 UNK 0.0340
145 H37 24.1807 6.6383 0.1998 H 1 UNK 0.0340
146 H38 17.8802 14.0348 0.0099 H 1 UNK 0.0232
147 H39 16.1593 14.0382 0.3126 H 1 UNK 0.0232
148 H40 16.7597 14.2099 -1.3193 H 1 UNK 0.0232
149 H41 18.9489 12.1023 -1.1555 H 1 UNK 0.0232
150 H42 17.8224 12.2654 -2.4812 H 1 UNK 0.0232
151 H43 17.9859 10.7333 -1.6571 H 1 UNK 0.0232
152 H44 22.5477 11.0056 -2.0627 H 1 UNK 0.0232
153 H45 22.2303 12.1953 -0.8230 H 1 UNK 0.0232
154 H46 21.0202 11.8535 -2.0362 H 1 UNK 0.0232
155 H47 23.0774 9.3128 -0.2864 H 1 UNK 0.0232
156 H48 21.9120 8.9654 0.9683 H 1 UNK 0.0232
157 H49 22.7478 10.4998 0.9528 H 1 UNK 0.0232
158 H50 12.0322 6.2850 -3.6306 H 1 UNK 0.0303
159 H51 12.2949 4.6175 -3.1246 H 1 UNK 0.0303
160 H52 19.6962 2.6377 -0.1113 H 1 UNK 0.0596
161 H53 7.6992 4.7243 -2.1606 H 1 UNK 0.0596
162 H54 -3.5870 0.5255 -0.6557 H 1 UNK 0.0298
163 H55 12.6082 11.0851 0.6026 H 1 UNK 0.0815
164 H56 10.9501 10.7303 1.0255 H 1 UNK 0.0815
165 H57 -1.8098 -1.3946 0.8483 H 1 UNK 0.0268
166 H58 -2.3244 0.1456 1.4942 H 1 UNK 0.0268
167 H59 14.4442 5.7102 -3.4267 H 1 UNK 0.0463
168 H60 13.9677 6.9953 -2.3361 H 1 UNK 0.0463
169 H61 23.8038 4.4061 -1.7430 H 1 UNK 0.0815
170 H62 22.9882 5.9257 -2.0302 H 1 UNK 0.0815
171 H63 19.2674 1.9436 2.5967 H 1 UNK 0.0340
172 H64 20.8375 2.6992 2.5054 H 1 UNK 0.0340
173 H65 -1.3137 1.2678 -0.4955 H 1 UNK 0.0265
174 H66 -0.7141 -0.2832 -1.0288 H 1 UNK 0.0265
175 H67 15.8283 4.8514 0.9302 H 1 UNK 0.0621
176 H68 6.3162 6.6384 -2.4180 H 1 UNK 0.0340
177 H69 7.9720 7.1880 -2.6029 H 1 UNK 0.0340
178 H70 0.9403 -0.3270 0.5521 H 1 UNK 0.0270
179 H71 -0.0662 0.4107 1.7695 H 1 UNK 0.0270
180 H72 5.2550 4.6488 1.5155 H 1 UNK 0.0621
181 H73 -4.6061 -0.3862 1.4809 H 1 UNK 0.0265
182 H74 -4.4476 -1.9824 0.7806 H 1 UNK 0.0265
183 H75 1.2237 5.6366 -0.2006 H 1 UNK 0.0596
184 H76 15.7233 2.3699 0.8403 H 1 UNK 0.0614
185 H77 20.3302 0.0700 1.8679 H 1 UNK 0.0815
186 H78 20.3041 0.8355 0.3002 H 1 UNK 0.0815
187 H79 0.6580 2.1282 -0.5290 H 1 UNK 0.0358
188 H80 1.9625 1.7050 0.5814 H 1 UNK 0.0358
189 H81 -2.9458 -2.3897 -1.1069 H 1 UNK 0.0232
190 H82 -2.3305 -1.0579 -2.0559 H 1 UNK 0.0232
191 H83 -4.0376 -1.4302 -2.0766 H 1 UNK 0.0232
192 H84 7.2812 7.3282 0.1630 H 1 UNK 0.0815
193 H85 7.6965 8.6400 -0.9094 H 1 UNK 0.0815
194 H86 6.1198 2.5774 1.3294 H 1 UNK 0.0614
195 H87 0.1495 3.0822 -1.3279 H 1 UNK 0.0340
196 H88 0.7681 4.4155 -2.2713 H 1 UNK 0.0340
197 H89 -6.0092 0.3073 -0.4260 H 1 UNK 0.0230
198 H90 -6.7059 -1.0765 0.3818 H 1 UNK 0.0230
199 H91 -5.8477 -1.2856 -1.1257 H 1 UNK 0.0230
200 H92 13.7672 11.7673 3.8772 H 1 UNK 0.1060
201 H93 14.1971 10.7036 2.5567 H 1 UNK 0.1060
202 H94 -1.1375 5.3511 -0.3040 H 1 UNK 0.0815
203 H95 -1.1608 5.5576 -2.0434 H 1 UNK 0.0815
204 H96 15.0545 2.7904 -2.0685 H 1 UNK 0.0255
205 H97 14.9622 1.2693 -1.2137 H 1 UNK 0.0255
206 H98 16.5104 2.0415 -1.4580 H 1 UNK 0.0255
207 H99 25.8232 4.1898 -1.4353 H 1 UNK 0.1060
208 H100 26.7701 4.9874 -2.6695 H 1 UNK 0.1060
209 H101 4.0362 1.8610 -0.7232 H 1 UNK 0.0255
210 H102 5.2519 0.7798 -0.0859 H 1 UNK 0.0255
211 H103 5.7269 2.1580 -1.0491 H 1 UNK 0.0255
212 H104 22.1413 -0.8356 0.3288 H 1 UNK 0.1060
213 H105 22.5076 0.5431 -0.6769 H 1 UNK 0.1060
214 H106 5.2457 6.5660 0.4094 H 1 UNK 0.1060
215 H107 5.1294 8.0886 1.2554 H 1 UNK 0.1060
216 H108 -1.7778 2.1622 -0.2101 H 1 UNK 0.1060
217 H109 -1.8227 3.6590 0.6948 H 1 UNK 0.1060
@<TRIPOS>BOND
1 1 19 1
2 1 20 2
3 1 21 2
4 100 1 1
5 2 22 1
6 2 23 2
7 2 24 2
8 103 2 1
9 3 25 1
10 3 26 2
11 3 27 2
12 105 3 1
13 4 28 1
14 4 29 2
15 4 30 2
16 106 4 1
17 5 31 1
18 5 32 2
19 5 33 2
20 107 5 1
21 56 6 2
22 58 7 2
23 60 8 2
24 70 9 2
25 71 10 2
26 81 11 2
27 88 12 1
28 84 13 2
29 95 14 1
30 89 15 2
31 93 16 2
32 97 17 2
33 98 18 2
34 34 51 1
35 56 34 am
36 35 50 1
37 60 35 am
38 58 36 am
39 36 59 1
40 37 57 1
41 70 37 am
42 38 61 1
43 81 38 am
44 69 39 1
45 39 71 am
46 80 40 1
47 40 84 am
48 41 72 1
49 93 41 am
50 76 42 1
51 42 89 am
52 74 43 1
53 43 100 1
54 77 44 1
55 44 103 1
56 45 85 1
57 97 45 am
58 87 46 1
59 46 98 am
60 90 47 1
61 47 105 1
62 94 48 1
63 48 106 1
64 101 49 1
65 49 107 1
66 50 52 1
67 50 56 1
68 51 53 1
69 51 58 1
70 52 54 1
71 53 55 1
72 54 64 1
73 54 65 1
74 55 66 1
75 55 67 1
76 57 60 1
77 57 62 1
78 59 63 1
79 71 59 1
80 61 68 1
81 61 70 1
82 62 74 1
83 63 77 1
84 68 76 1
85 69 78 1
86 84 69 1
87 72 81 1
88 72 82 1
89 75 73 1
90 73 86 1
91 73 92 1
92 79 75 1
93 78 90 1
94 83 79 1
95 80 88 1
96 89 80 1
97 82 94 1
98 91 83 1
99 85 93 1
100 85 95 1
101 86 99 1
102 96 87 1
103 87 97 1
104 88 102 1
105 98 91 1
106 95 104 1
107 96 101 1
108 12 108 1
109 14 109 1
110 34 110 1
111 35 111 1
112 36 112 1
113 37 113 1
114 38 114 1
115 39 115 1
116 40 116 1
117 41 117 1
118 42 118 1
119 43 119 1
120 43 120 1
121 44 121 1
122 44 122 1
123 45 123 1
124 46 124 1
125 47 125 1
126 47 126 1
127 48 127 1
128 48 128 1
129 49 129 1
130 49 130 1
131 50 131 1
132 51 132 1
133 52 133 1
134 52 134 1
135 53 135 1
136 53 136 1
137 54 137 1
138 55 138 1
139 57 139 1
140 59 140 1
141 61 141 1
142 62 142 1
143 62 143 1
144 63 144 1
145 63 145 1
146 64 146 1
147 64 147 1
148 64 148 1
149 65 149 1
150 65 150 1
151 65 151 1
152 66 152 1
153 66 153 1
154 66 154 1
155 67 155 1
156 67 156 1
157 67 157 1
158 68 158 1
159 68 159 1
160 69 160 1
161 72 161 1
162 73 162 1
163 74 163 1
164 74 164 1
165 75 165 1
166 75 166 1
167 76 167 1
168 76 168 1
169 77 169 1
170 77 170 1
171 78 171 1
172 78 172 1
173 79 173 1
174 79 174 1
175 80 175 1
176 82 176 1
177 82 177 1
178 83 178 1
179 83 179 1
180 85 180 1
181 86 181 1
182 86 182 1
183 87 183 1
184 88 184 1
185 90 185 1
186 90 186 1
187 91 187 1
188 91 188 1
189 92 189 1
190 92 190 1
191 92 191 1
192 94 192 1
193 94 193 1
194 95 194 1
195 96 195 1
196 96 196 1
197 99 197 1
198 99 198 1
199 99 199 1
200 100 200 1
201 100 201 1
202 101 202 1
203 101 203 1
204 102 204 1
205 102 205 1
206 102 206 1
207 103 207 1
208 103 208 1
209 104 209 1
210 104 210 1
211 104 211 1
212 105 212 1
213 105 213 1
214 106 214 1
215 106 215 1
216 107 216 1
217 107 217 1
@<TRIPOS>MOLECULE
FDBD00961
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.7028 1.1939 -1.6963 S.3 1 UNK -0.1310
2 O 0.2661 0.0799 2.7120 O.2 1 UNK -0.2731
3 O1 -5.2666 0.3533 -0.9703 O.3 1 UNK -0.4460
4 O2 -2.8890 -0.2047 2.9069 O.co2 1 UNK -0.5433
5 O3 -2.7613 -2.1368 1.6900 O.co2 1 UNK -0.5433
6 O4 3.2661 0.8190 1.8701 O.2 1 UNK -0.2683
7 O5 4.9375 -1.8039 -1.3185 O.2 1 UNK -0.4611
8 O6 4.7147 2.2778 -0.4803 O.2 1 UNK -0.3964
9 O7 -6.8707 -1.2836 -1.1880 O.2 1 UNK -0.2267
10 N -1.0940 0.6581 0.8745 N.am 1 UNK -0.2533
11 N1 1.8251 1.1082 0.0400 N.am 1 UNK -0.2963
12 N2 4.8913 0.9338 -0.8375 N.2 1 UNK -0.0763
13 N3 -7.3956 0.9360 -1.4789 N.am 1 UNK -0.2950
14 C -0.6787 1.7563 0.0211 C.3 1 UNK 0.1041
15 C1 0.6814 1.6810 0.7490 C.3 1 UNK 0.1286
16 C2 -0.0264 0.6758 1.7018 C.2 1 UNK 0.2438
17 C3 -2.2487 -0.0357 0.7036 C.2 1 UNK 0.0631
18 C4 -2.9607 0.0482 -0.4455 C.2 1 UNK 0.0004
19 C5 -2.4913 0.8318 -1.6693 C.3 1 UNK 0.0219
20 C6 -4.2912 -0.6257 -0.6806 C.3 1 UNK 0.1180
21 C7 -2.6566 -0.9314 1.7961 C.2 1 UNK 0.0860
22 C8 2.9950 0.7396 0.6825 C.2 1 UNK 0.2699
23 C9 4.0249 0.1648 -0.2514 C.2 1 UNK 0.2059
24 C10 4.0086 -1.2809 -0.4759 C.ar 1 UNK 0.1612
25 C11 -6.5393 -0.1031 -1.2101 C.2 1 UNK 0.3980
26 C12 3.1961 -2.2725 0.0228 C.ar 1 UNK -0.0141
27 C13 3.6554 -3.4824 -0.5502 C.ar 1 UNK -0.0232
28 C14 4.7157 -3.1440 -1.3581 C.ar 1 UNK 0.0926
29 C15 5.6950 3.0471 -1.1594 C.3 1 UNK 0.1072
30 H 1.7606 0.9794 -0.9339 H 1 UNK 0.1499
31 H1 -7.0610 1.8619 -1.4800 H 1 UNK 0.1482
32 H2 -8.3442 0.7552 -1.6705 H 1 UNK 0.1482
33 H3 -1.1709 2.7019 -0.0712 H 1 UNK 0.0644
34 H4 1.1815 2.5746 1.0593 H 1 UNK 0.0622
35 H5 -2.7300 0.2618 -2.5428 H 1 UNK 0.0424
36 H6 -2.9925 1.7766 -1.6361 H 1 UNK 0.0424
37 H7 -4.2082 -1.3023 -1.5054 H 1 UNK 0.0747
38 H8 -4.5777 -1.1680 0.1962 H 1 UNK 0.0747
39 H9 2.4102 -2.1575 0.6818 H 1 UNK 0.0656
40 H10 3.2721 -4.4277 -0.3934 H 1 UNK 0.0649
41 H11 5.2664 -3.8146 -1.9168 H 1 UNK 0.1029
42 H12 5.5798 4.0792 -0.9018 H 1 UNK 0.0687
43 H13 5.5735 2.9274 -2.2157 H 1 UNK 0.0687
44 H14 6.6708 2.7147 -0.8727 H 1 UNK 0.0687
@<TRIPOS>BOND
1 1 14 1
2 1 19 1
3 2 16 2
4 3 20 1
5 3 25 1
6 4 21 ar
7 5 21 ar
8 6 22 2
9 7 24 ar
10 7 28 ar
11 8 12 1
12 8 29 1
13 9 25 2
14 10 14 1
15 10 16 am
16 10 17 1
17 11 15 1
18 11 22 am
19 12 23 2
20 13 25 am
21 14 15 1
22 15 16 1
23 17 18 2
24 17 21 1
25 18 19 1
26 18 20 1
27 22 23 1
28 23 24 1
29 24 26 ar
30 26 27 ar
31 27 28 ar
32 11 30 1
33 13 31 1
34 13 32 1
35 14 33 1
36 15 34 1
37 19 35 1
38 19 36 1
39 20 37 1
40 20 38 1
41 26 39 1
42 27 40 1
43 28 41 1
44 29 42 1
45 29 43 1
46 29 44 1
@<TRIPOS>MOLECULE
FDBD00962
46 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.5276 2.0829 -0.2217 O.3 1 UNK -0.4914
2 O1 -5.8545 -0.3546 -0.1167 O.3 1 UNK -0.4914
3 O2 4.8417 0.2406 -1.8690 O.3 1 UNK -0.4914
4 O3 6.0567 0.2340 0.6304 O.3 1 UNK -0.4915
5 N 0.4372 -1.3593 0.3747 N.ar 1 UNK -0.2589
6 C -1.7011 -0.2237 0.1452 C.ar 1 UNK 0.0074
7 C1 0.4870 1.0271 0.1903 C.3 1 UNK 0.0155
8 C2 -0.3079 -0.2394 0.2378 C.ar 1 UNK 0.0534
9 C3 -2.3709 -1.4636 0.1989 C.ar 1 UNK -0.0110
10 C4 1.9812 0.8142 0.3051 C.ar 1 UNK -0.0379
11 C5 -2.4389 0.9631 0.0033 C.ar 1 UNK -0.0069
12 C6 -3.7722 -1.4878 0.1088 C.ar 1 UNK -0.0085
13 C7 -3.8302 0.9206 -0.0845 C.ar 1 UNK 0.1621
14 C8 -1.6175 -2.6348 0.3404 C.ar 1 UNK -0.0357
15 C9 -4.4953 -0.3021 -0.0320 C.ar 1 UNK 0.1621
16 C10 2.7261 0.6242 -0.8456 C.ar 1 UNK -0.0128
17 C11 2.5689 0.8137 1.5579 C.ar 1 UNK -0.0545
18 C12 -0.2377 -2.5276 0.4224 C.ar 1 UNK 0.0285
19 C13 4.1030 0.4274 -0.7399 C.ar 1 UNK 0.1618
20 C14 4.7127 0.4239 0.5148 C.ar 1 UNK 0.1615
21 C15 3.9456 0.6170 1.6636 C.ar 1 UNK -0.0160
22 C16 -4.9423 2.7351 0.9769 C.3 1 UNK 0.0790
23 C17 -6.4178 -0.4787 -1.4208 C.3 1 UNK 0.0790
24 C18 4.1420 0.2582 -3.1118 C.3 1 UNK 0.0790
25 C19 6.5117 -1.1104 0.7717 C.3 1 UNK 0.0790
26 H 0.1723 1.6536 0.9986 H 1 UNK 0.0377
27 H1 0.3078 1.4722 -0.7661 H 1 UNK 0.0377
28 H2 -1.9492 1.8707 -0.0362 H 1 UNK 0.0662
29 H3 -4.2717 -2.3901 0.1470 H 1 UNK 0.0661
30 H4 -2.0786 -3.5571 0.3827 H 1 UNK 0.0639
31 H5 2.2685 0.6281 -1.7706 H 1 UNK 0.0658
32 H6 1.9954 0.9571 2.4038 H 1 UNK 0.0622
33 H7 0.3087 -3.3969 0.5266 H 1 UNK 0.0830
34 H8 4.3967 0.6143 2.5918 H 1 UNK 0.0655
35 H9 -5.4761 3.6290 0.7302 H 1 UNK 0.0660
36 H10 -4.0826 2.9834 1.5636 H 1 UNK 0.0660
37 H11 -5.5793 2.0822 1.5362 H 1 UNK 0.0660
38 H12 -7.4848 -0.5086 -1.3470 H 1 UNK 0.0660
39 H13 -6.0664 -1.3806 -1.8768 H 1 UNK 0.0660
40 H14 -6.1249 0.3600 -2.0171 H 1 UNK 0.0660
41 H15 4.8338 0.1009 -3.9128 H 1 UNK 0.0660
42 H16 3.6609 1.2057 -3.2369 H 1 UNK 0.0660
43 H17 3.4064 -0.5189 -3.1180 H 1 UNK 0.0660
44 H18 7.5786 -1.1192 0.8521 H 1 UNK 0.0660
45 H19 6.2138 -1.6796 -0.0840 H 1 UNK 0.0660
46 H20 6.0840 -1.5409 1.6530 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 13 1
2 1 22 1
3 2 15 1
4 2 23 1
5 3 19 1
6 3 24 1
7 4 20 1
8 4 25 1
9 5 8 ar
10 5 18 ar
11 6 8 ar
12 6 9 ar
13 6 11 ar
14 7 8 1
15 7 10 1
16 9 12 ar
17 9 14 ar
18 10 16 ar
19 10 17 ar
20 11 13 ar
21 12 15 ar
22 13 15 ar
23 14 18 ar
24 16 19 ar
25 17 21 ar
26 19 20 ar
27 20 21 ar
28 7 26 1
29 7 27 1
30 11 28 1
31 12 29 1
32 14 30 1
33 16 31 1
34 17 32 1
35 18 33 1
36 21 34 1
37 22 35 1
38 22 36 1
39 22 37 1
40 23 38 1
41 23 39 1
42 23 40 1
43 24 41 1
44 24 42 1
45 24 43 1
46 25 44 1
47 25 45 1
48 25 46 1
@<TRIPOS>MOLECULE
FDBD00963
39 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 5.7083 0.2573 -0.1519 Cl 1 UNK -0.0835
2 N -2.8264 1.9860 -0.2817 N.4 1 UNK 0.2309
3 N1 -0.6102 -1.6817 1.0496 N.ar 1 UNK -0.2593
4 C -0.2901 0.4470 -0.0598 C.3 1 UNK 0.0312
5 C1 -0.8534 1.3785 1.0454 C.3 1 UNK -0.0003
6 C2 -2.3831 1.4734 1.0104 C.3 1 UNK -0.0315
7 C3 1.2348 0.3991 -0.0837 C.ar 1 UNK -0.0382
8 C4 -0.8856 -0.9551 -0.0400 C.ar 1 UNK 0.0488
9 C5 1.8728 0.1734 -1.2841 C.ar 1 UNK -0.0566
10 C6 1.9221 0.5834 1.0964 C.ar 1 UNK -0.0566
11 C7 -1.6388 -1.3543 -1.1136 C.ar 1 UNK -0.0398
12 C8 -2.3060 3.3354 -0.5060 C.3 1 UNK -0.0433
13 C9 -4.2878 1.9849 -0.3618 C.3 1 UNK -0.0433
14 C10 3.2668 0.1298 -1.3055 C.ar 1 UNK -0.0431
15 C11 3.3161 0.5399 1.0749 C.ar 1 UNK -0.0431
16 C12 -2.1678 -2.6392 -1.0645 C.ar 1 UNK -0.0586
17 C13 3.9885 0.3130 -0.1260 C.ar 1 UNK 0.0410
18 C14 -1.1411 -2.9249 1.0617 C.ar 1 UNK 0.0279
19 C15 -1.9190 -3.4459 0.0403 C.ar 1 UNK -0.0436
20 H -2.4616 1.3729 -1.0107 H 1 UNK 0.2028
21 H1 -0.6068 0.9003 -0.9758 H 1 UNK 0.0414
22 H2 -0.4457 2.3583 0.9089 H 1 UNK 0.0326
23 H3 -0.5751 0.9647 1.9921 H 1 UNK 0.0326
24 H4 -2.8013 0.5011 1.1673 H 1 UNK 0.0814
25 H5 -2.7094 2.1400 1.7812 H 1 UNK 0.0814
26 H6 1.3294 0.0391 -2.1511 H 1 UNK 0.0621
27 H7 1.4149 0.7505 1.9795 H 1 UNK 0.0621
28 H8 -1.8051 -0.7312 -1.9193 H 1 UNK 0.0636
29 H9 -2.6798 3.9923 0.2514 H 1 UNK 0.0777
30 H10 -2.6208 3.6839 -1.4674 H 1 UNK 0.0777
31 H11 -1.2369 3.3166 -0.4660 H 1 UNK 0.0777
32 H12 -4.6871 2.6244 0.3975 H 1 UNK 0.0777
33 H13 -4.6522 0.9893 -0.2175 H 1 UNK 0.0777
34 H14 -4.5925 2.3403 -1.3240 H 1 UNK 0.0777
35 H15 3.7642 -0.0380 -2.1940 H 1 UNK 0.0632
36 H16 3.8501 0.6756 1.9475 H 1 UNK 0.0632
37 H17 -2.7429 -2.9928 -1.8451 H 1 UNK 0.0619
38 H18 -0.9556 -3.5227 1.8822 H 1 UNK 0.0829
39 H19 -2.3017 -4.4026 0.0977 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 17 1
2 2 6 1
3 2 12 1
4 2 13 1
5 3 8 ar
6 3 18 ar
7 4 5 1
8 4 7 1
9 4 8 1
10 5 6 1
11 7 9 ar
12 7 10 ar
13 8 11 ar
14 9 14 ar
15 10 15 ar
16 11 16 ar
17 14 17 ar
18 15 17 ar
19 16 19 ar
20 18 19 ar
21 2 20 1
22 4 21 1
23 5 22 1
24 5 23 1
25 6 24 1
26 6 25 1
27 9 26 1
28 10 27 1
29 11 28 1
30 12 29 1
31 12 30 1
32 12 31 1
33 13 32 1
34 13 33 1
35 13 34 1
36 14 35 1
37 15 36 1
38 16 37 1
39 18 38 1
40 19 39 1
@<TRIPOS>MOLECULE
FDBD00964
44 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.0193 0.8174 -1.7045 O.3 1 UNK -0.4646
2 O1 -2.5440 -1.3952 0.4057 O.3 1 UNK -0.4646
3 O2 2.8065 1.9520 0.3022 O.2 1 UNK -0.2452
4 O3 -1.9511 -2.0777 -1.7254 O.2 1 UNK -0.2452
5 O4 -2.9767 1.8926 -1.6966 O.2 1 UNK -0.3961
6 O5 -1.4114 0.3833 -1.9981 O.2 1 UNK -0.1300
7 N 1.6882 -2.3912 0.8547 N.pl3 1 UNK -0.3207
8 N1 -1.9741 1.2558 -1.2954 N.4 1 UNK 0.0062
9 C 0.3486 -0.1935 -0.3253 C.3 1 UNK 0.0528
10 C1 1.8497 -0.1939 -0.0100 C.2 1 UNK 0.0652
11 C2 -0.3114 -1.5566 -0.0953 C.2 1 UNK 0.0652
12 C3 -0.3461 0.8569 0.4934 C.ar 1 UNK -0.0051
13 C4 2.4419 -1.2627 0.5701 C.2 1 UNK 0.0157
14 C5 0.3613 -2.5684 0.4978 C.2 1 UNK 0.0157
15 C6 -1.4574 1.5330 0.0003 C.ar 1 UNK 0.1257
16 C7 0.1482 1.1412 1.7626 C.ar 1 UNK -0.0555
17 C8 2.6098 0.9962 -0.4254 C.2 1 UNK 0.3373
18 C9 -1.6872 -1.7154 -0.5938 C.2 1 UNK 0.3373
19 C10 3.8927 -1.3548 0.9592 C.3 1 UNK -0.0260
20 C11 -0.2068 -3.9245 0.8180 C.3 1 UNK -0.0260
21 C12 -2.0809 2.5036 0.7843 C.ar 1 UNK -0.0313
22 C13 -0.4754 2.1119 2.5466 C.ar 1 UNK -0.0613
23 C14 -1.5899 2.7931 2.0576 C.ar 1 UNK -0.0596
24 C15 3.7784 1.8986 -2.2555 C.3 1 UNK 0.0820
25 C16 -3.9320 -1.5017 0.0727 C.3 1 UNK 0.0820
26 H -3.3300 1.7225 -2.5476 H 1 UNK 0.3292
27 H1 2.1288 -3.1210 1.3471 H 1 UNK 0.1516
28 H2 0.2499 0.0273 -1.3676 H 1 UNK 0.0452
29 H3 0.9729 0.6359 2.1225 H 1 UNK 0.0621
30 H4 4.0845 -2.3122 1.3968 H 1 UNK 0.0290
31 H5 4.1214 -0.5865 1.6679 H 1 UNK 0.0290
32 H6 4.5037 -1.2312 0.0896 H 1 UNK 0.0290
33 H7 0.5458 -4.5254 1.2843 H 1 UNK 0.0290
34 H8 -0.5319 -4.3973 -0.0851 H 1 UNK 0.0290
35 H9 -1.0383 -3.8150 1.4825 H 1 UNK 0.0290
36 H10 -2.9055 3.0076 0.4224 H 1 UNK 0.0640
37 H11 -0.1121 2.3260 3.4885 H 1 UNK 0.0618
38 H12 -2.0513 3.5112 2.6376 H 1 UNK 0.0618
39 H13 4.0537 1.6643 -3.2626 H 1 UNK 0.0661
40 H14 4.6614 2.0492 -1.6702 H 1 UNK 0.0661
41 H15 3.1876 2.7906 -2.2457 H 1 UNK 0.0661
42 H16 -4.5243 -1.2298 0.9214 H 1 UNK 0.0661
43 H17 -4.1548 -2.5095 -0.2096 H 1 UNK 0.0661
44 H18 -4.1546 -0.8454 -0.7426 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 17 1
2 1 24 1
3 2 18 1
4 2 25 1
5 3 17 2
6 4 18 2
7 5 8 1
8 6 8 2
9 7 13 1
10 7 14 1
11 8 15 1
12 9 10 1
13 9 11 1
14 9 12 1
15 10 13 2
16 10 17 1
17 11 14 2
18 11 18 1
19 12 15 ar
20 12 16 ar
21 13 19 1
22 14 20 1
23 15 21 ar
24 16 22 ar
25 21 23 ar
26 22 23 ar
27 5 26 1
28 7 27 1
29 9 28 1
30 16 29 1
31 19 30 1
32 19 31 1
33 19 32 1
34 20 33 1
35 20 34 1
36 20 35 1
37 21 36 1
38 22 37 1
39 23 38 1
40 24 39 1
41 24 40 1
42 24 41 1
43 25 42 1
44 25 43 1
45 25 44 1
@<TRIPOS>MOLECULE
FDBD00965
51 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.5196 3.7933 -0.5078 S.3 1 UNK -0.2015
2 O 0.3328 -0.8170 -2.4207 O.2 1 UNK -0.2524
3 N -1.1536 0.0583 -0.8121 N.am 1 UNK -0.2753
4 N1 0.9603 0.8514 -0.8707 N.am 1 UNK -0.2755
5 C -1.1384 1.1743 0.1275 C.3 1 UNK 0.0582
6 C1 -1.7694 2.4283 -0.5096 C.3 1 UNK 0.0171
7 C2 0.3607 1.4061 0.3351 C.3 1 UNK 0.0557
8 C3 0.5899 2.8770 0.6030 C.3 1 UNK 0.0059
9 C4 -2.9828 2.9504 0.2582 C.3 1 UNK -0.0394
10 C5 -1.4272 4.7247 0.7804 C.3 1 UNK -0.0146
11 C6 -2.4447 3.7870 1.4058 C.3 1 UNK -0.0437
12 C7 0.0777 -0.0630 -1.4905 C.2 1 UNK 0.3060
13 C8 -2.3536 -0.6990 -1.0990 C.3 1 UNK 0.0416
14 C9 2.3697 0.9739 -1.1803 C.3 1 UNK 0.0416
15 C10 -2.4153 -1.9752 -0.3026 C.ar 1 UNK -0.0300
16 C11 3.2134 0.0702 -0.3211 C.ar 1 UNK -0.0300
17 C12 -1.8649 -3.1358 -0.8280 C.ar 1 UNK -0.0571
18 C13 -3.0222 -1.9730 0.9454 C.ar 1 UNK -0.0571
19 C14 3.7008 0.5389 0.8908 C.ar 1 UNK -0.0571
20 C15 3.4921 -1.2188 -0.7535 C.ar 1 UNK -0.0571
21 C16 -1.9223 -4.3182 -0.0902 C.ar 1 UNK -0.0615
22 C17 -3.0797 -3.1553 1.6832 C.ar 1 UNK -0.0615
23 C18 4.4828 -0.2984 1.6865 C.ar 1 UNK -0.0615
24 C19 4.2739 -2.0561 0.0423 C.ar 1 UNK -0.0615
25 C20 -2.5297 -4.3280 1.1655 C.ar 1 UNK -0.0617
26 C21 4.7692 -1.5959 1.2624 C.ar 1 UNK -0.0617
27 H -1.6843 0.9792 1.0269 H 1 UNK 0.0530
28 H1 -2.0809 2.1432 -1.4928 H 1 UNK 0.0423
29 H2 0.8091 0.9316 1.1829 H 1 UNK 0.0528
30 H3 0.3609 3.1056 1.6229 H 1 UNK 0.0387
31 H4 1.6116 3.1437 0.4303 H 1 UNK 0.0387
32 H5 -3.5598 2.1326 0.6366 H 1 UNK 0.0276
33 H6 -3.6197 3.5307 -0.3762 H 1 UNK 0.0276
34 H7 -1.9272 5.5616 0.3394 H 1 UNK 0.0369
35 H8 -0.7494 5.0883 1.5242 H 1 UNK 0.0369
36 H9 -1.9771 3.1618 2.1375 H 1 UNK 0.0273
37 H10 -3.2239 4.3228 1.9065 H 1 UNK 0.0273
38 H11 -2.3695 -0.9405 -2.1413 H 1 UNK 0.0514
39 H12 -3.1973 -0.0986 -0.8295 H 1 UNK 0.0514
40 H13 2.6727 1.9872 -1.0183 H 1 UNK 0.0514
41 H14 2.5112 0.6877 -2.2016 H 1 UNK 0.0514
42 H15 -1.4166 -3.1241 -1.7575 H 1 UNK 0.0621
43 H16 -3.4279 -1.1032 1.3247 H 1 UNK 0.0621
44 H17 3.4863 1.4995 1.2009 H 1 UNK 0.0621
45 H18 3.1237 -1.5552 -1.6569 H 1 UNK 0.0621
46 H19 -1.5154 -5.1858 -0.4733 H 1 UNK 0.0618
47 H20 -3.5292 -3.1625 2.6121 H 1 UNK 0.0618
48 H21 4.8495 0.0422 2.5890 H 1 UNK 0.0618
49 H22 4.4859 -3.0161 -0.2716 H 1 UNK 0.0618
50 H23 -2.5722 -5.2028 1.7114 H 1 UNK 0.0618
51 H24 5.3475 -2.2154 1.8513 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 1
2 1 8 1
3 1 10 1
4 2 12 2
5 3 5 1
6 3 12 am
7 3 13 1
8 4 7 1
9 4 12 am
10 4 14 1
11 5 6 1
12 5 7 1
13 6 9 1
14 7 8 1
15 9 11 1
16 10 11 1
17 13 15 1
18 14 16 1
19 15 17 ar
20 15 18 ar
21 16 19 ar
22 16 20 ar
23 17 21 ar
24 18 22 ar
25 19 23 ar
26 20 24 ar
27 21 25 ar
28 22 25 ar
29 23 26 ar
30 24 26 ar
31 5 27 1
32 6 28 1
33 7 29 1
34 8 30 1
35 8 31 1
36 9 32 1
37 9 33 1
38 10 34 1
39 10 35 1
40 11 36 1
41 11 37 1
42 13 38 1
43 13 39 1
44 14 40 1
45 14 41 1
46 17 42 1
47 18 43 1
48 19 44 1
49 20 45 1
50 21 46 1
51 22 47 1
52 23 48 1
53 24 49 1
54 25 50 1
55 26 51 1
@<TRIPOS>MOLECULE
FDBD00966
44 47 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 17.1730 -9.1440 0.1315 C.2 1 UNK -0.0061
2 C1 18.5540 -9.7405 0.1380 C.3 1 UNK -0.0130
3 C2 16.0035 -10.0060 -0.1318 C.2 1 UNK -0.1256
4 C3 17.0189 -7.8347 0.3652 C.2 1 UNK 0.2283
5 C4 18.6664 -10.8153 1.2380 C.3 1 UNK -0.0456
6 C5 18.8801 -10.3469 -1.2418 C.3 1 UNK -0.0456
7 C6 14.6154 -9.4089 -0.1391 C.ar 1 UNK -0.0267
8 O 16.1530 -11.1986 -0.3436 O.3 1 UNK -0.8284
9 C7 15.6877 -7.2014 0.3698 C.2 1 UNK 0.2331
10 O1 18.0390 -7.1127 0.5893 O.2 1 UNK -0.2835
11 C8 20.0905 -11.4045 1.2466 C.3 1 UNK -0.0457
12 C9 20.3036 -10.9371 -1.2280 C.3 1 UNK -0.0457
13 C10 14.4606 -8.0421 0.1053 C.ar 1 UNK 0.0317
14 C11 13.4942 -10.2057 -0.3861 C.ar 1 UNK -0.0549
15 O2 15.5772 -6.0053 0.5859 O.2 1 UNK -0.2832
16 C12 20.4083 -12.0172 -0.1323 C.3 1 UNK -0.0158
17 C13 13.1854 -7.4705 0.1030 C.ar 1 UNK -0.0503
18 C14 12.2191 -9.6345 -0.3886 C.ar 1 UNK -0.0612
19 C15 21.8123 -12.6130 -0.1238 C.ar 1 UNK -0.0442
20 C16 12.0647 -8.2674 -0.1442 C.ar 1 UNK -0.0611
21 C17 21.9842 -13.9788 -0.3631 C.ar 1 UNK -0.0569
22 C18 22.9239 -11.8019 0.1215 C.ar 1 UNK -0.0569
23 C19 23.2664 -14.5337 -0.3572 C.ar 1 UNK -0.0431
24 C20 24.2063 -12.3562 0.1275 C.ar 1 UNK -0.0431
25 C21 24.3770 -13.7221 -0.1119 C.ar 1 UNK 0.0410
26 Cl 25.9824 -14.4168 -0.1043 Cl 1 UNK -0.0835
27 H 19.2619 -8.9655 0.3455 H 1 UNK 0.0350
28 H1 17.9600 -11.5957 1.0460 H 1 UNK 0.0271
29 H2 18.4616 -10.3707 2.1895 H 1 UNK 0.0271
30 H3 18.8191 -9.5834 -1.9890 H 1 UNK 0.0271
31 H4 18.1774 -11.1231 -1.4621 H 1 UNK 0.0271
32 H5 20.1564 -12.1643 1.9971 H 1 UNK 0.0271
33 H6 20.7942 -10.6270 1.4594 H 1 UNK 0.0271
34 H7 21.0096 -10.1583 -1.0282 H 1 UNK 0.0271
35 H8 20.5138 -11.3772 -2.1804 H 1 UNK 0.0271
36 H9 13.6080 -11.2154 -0.5665 H 1 UNK 0.0623
37 H10 19.7000 -12.7919 -0.3397 H 1 UNK 0.0349
38 H11 13.0716 -6.4608 0.2837 H 1 UNK 0.0625
39 H12 11.3909 -10.2226 -0.5710 H 1 UNK 0.0618
40 H13 11.1226 -7.8462 -0.1463 H 1 UNK 0.0618
41 H14 21.1637 -14.5780 -0.5443 H 1 UNK 0.0621
42 H15 22.7973 -10.7931 0.2983 H 1 UNK 0.0621
43 H16 23.3932 -15.5425 -0.5339 H 1 UNK 0.0632
44 H17 25.0269 -11.7572 0.3086 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 3 2
2 1 4 0
3 1 2 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 0
8 4 9 1
9 4 10 2
10 5 11 1
11 6 12 1
12 7 13 ar
13 7 14 ar
14 9 13 1
15 9 15 2
16 11 16 1
17 12 16 1
18 13 17 ar
19 14 18 ar
20 16 19 1
21 17 20 ar
22 18 20 ar
23 19 21 ar
24 19 22 ar
25 21 23 ar
26 22 24 ar
27 23 25 ar
28 24 25 ar
29 25 26 1
30 2 27 1
31 5 28 1
32 5 29 1
33 6 30 1
34 6 31 1
35 11 32 1
36 11 33 1
37 12 34 1
38 12 35 1
39 14 36 1
40 16 37 1
41 17 38 1
42 18 39 1
43 20 40 1
44 21 41 1
45 22 42 1
46 23 43 1
47 24 44 1
@<TRIPOS>MOLECULE
FDBD00967
61 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I 2.1727 0.3364 3.0407 I 1 UNK -0.0400
2 I1 2.3355 2.6317 -2.6114 I 1 UNK -0.0400
3 O -4.5056 -1.7406 0.5255 O.2 1 UNK -0.4590
4 O1 3.3217 1.5789 0.2835 O.3 1 UNK -0.4846
5 O2 -2.9154 2.1300 -0.2903 O.2 1 UNK -0.2865
6 N 6.4058 -0.3118 -0.4024 N.4 1 UNK 0.2372
7 C -5.2354 0.4793 1.0669 C.3 1 UNK 0.0062
8 C1 -4.1956 -0.4177 0.5399 C.ar 1 UNK 0.1171
9 C2 -2.9309 -0.2081 0.0407 C.ar 1 UNK 0.0708
10 C3 -6.1995 0.9870 -0.0286 C.3 1 UNK -0.0464
11 C4 -2.4208 -1.4867 -0.3070 C.ar 1 UNK 0.0313
12 C5 -3.4264 -2.3941 0.0102 C.ar 1 UNK 0.1359
13 C6 5.5718 0.8073 0.0098 C.3 1 UNK 0.0031
14 C7 -7.2504 1.9536 0.5174 C.3 1 UNK -0.0555
15 C8 -2.2941 1.0709 -0.0845 C.2 1 UNK 0.1971
16 C9 7.7607 0.1426 -0.7247 C.3 1 UNK -0.0347
17 C10 6.4521 -1.3365 0.6434 C.3 1 UNK -0.0347
18 C11 4.0987 0.4650 -0.1464 C.3 1 UNK 0.1292
19 C12 -1.2221 -1.9769 -0.8541 C.ar 1 UNK -0.0503
20 C13 -0.8081 1.2062 0.0135 C.ar 1 UNK 0.0246
21 C14 -3.3249 -3.7710 -0.1794 C.ar 1 UNK -0.0187
22 C15 -8.1605 2.4691 -0.5861 C.3 1 UNK -0.0653
23 C16 8.4446 0.7379 0.4943 C.3 1 UNK -0.0245
24 C17 7.2639 -2.5406 0.1968 C.3 1 UNK -0.0245
25 C18 1.9643 1.4567 0.1951 C.ar 1 UNK 0.1469
26 C19 -1.0903 -3.3576 -1.0563 C.ar 1 UNK -0.0610
27 C20 -2.1243 -4.2366 -0.7239 C.ar 1 UNK -0.0582
28 C21 -0.1474 0.8148 1.1778 C.ar 1 UNK -0.0342
29 C22 -0.0826 1.7227 -1.0601 C.ar 1 UNK -0.0342
30 C23 1.2388 0.9402 1.2687 C.ar 1 UNK 0.0567
31 C24 1.3036 1.8479 -0.9693 C.ar 1 UNK 0.0567
32 H 5.9925 -0.7211 -1.2403 H 1 UNK 0.2034
33 H1 -4.7604 1.3231 1.5221 H 1 UNK 0.0344
34 H2 -5.8147 -0.0786 1.7726 H 1 UNK 0.0344
35 H3 -6.6993 0.1461 -0.4622 H 1 UNK 0.0269
36 H4 -5.6173 1.5161 -0.7539 H 1 UNK 0.0269
37 H5 5.8010 1.6584 -0.5968 H 1 UNK 0.0848
38 H6 5.7681 1.0220 1.0395 H 1 UNK 0.0848
39 H7 -6.7545 2.7839 0.9753 H 1 UNK 0.0263
40 H8 -7.8514 1.4284 1.2301 H 1 UNK 0.0263
41 H9 7.7062 0.8861 -1.4923 H 1 UNK 0.0812
42 H10 8.3311 -0.7000 -1.0557 H 1 UNK 0.0812
43 H11 5.4545 -1.6518 0.8676 H 1 UNK 0.0812
44 H12 6.9183 -0.9158 1.5097 H 1 UNK 0.0812
45 H13 3.8856 0.2524 -1.1732 H 1 UNK 0.0751
46 H14 3.8601 -0.3949 0.4440 H 1 UNK 0.0751
47 H15 -0.4546 -1.3330 -1.1019 H 1 UNK 0.0625
48 H16 -4.0944 -4.4123 0.0687 H 1 UNK 0.0654
49 H17 -7.5778 2.9985 -1.3108 H 1 UNK 0.0230
50 H18 -8.8920 3.1277 -0.1665 H 1 UNK 0.0230
51 H19 -8.6521 1.6439 -1.0576 H 1 UNK 0.0230
52 H20 7.8865 1.5832 0.8391 H 1 UNK 0.0281
53 H21 9.4349 1.0471 0.2322 H 1 UNK 0.0281
54 H22 8.4941 0.0026 1.2701 H 1 UNK 0.0281
55 H23 6.8110 -2.9744 -0.6701 H 1 UNK 0.0281
56 H24 7.2916 -3.2641 0.9846 H 1 UNK 0.0281
57 H25 8.2608 -2.2312 -0.0386 H 1 UNK 0.0281
58 H26 -0.2156 -3.7309 -1.4571 H 1 UNK 0.0618
59 H27 -1.9994 -5.2485 -0.8833 H 1 UNK 0.0619
60 H28 -0.6841 0.4324 1.9720 H 1 UNK 0.0636
61 H29 -0.5715 2.0122 -1.9216 H 1 UNK 0.0636
@<TRIPOS>BOND
1 1 30 1
2 2 31 1
3 3 8 ar
4 3 12 ar
5 4 18 1
6 4 25 1
7 5 15 2
8 6 13 1
9 6 16 1
10 6 17 1
11 7 8 1
12 7 10 1
13 8 9 ar
14 9 11 ar
15 9 15 1
16 10 14 1
17 11 12 ar
18 11 19 ar
19 12 21 ar
20 13 18 1
21 14 22 1
22 15 20 1
23 16 23 1
24 17 24 1
25 19 26 ar
26 20 28 ar
27 20 29 ar
28 21 27 ar
29 25 30 ar
30 25 31 ar
31 26 27 ar
32 28 30 ar
33 29 31 ar
34 6 32 1
35 7 33 1
36 7 34 1
37 10 35 1
38 10 36 1
39 13 37 1
40 13 38 1
41 14 39 1
42 14 40 1
43 16 41 1
44 16 42 1
45 17 43 1
46 17 44 1
47 18 45 1
48 18 46 1
49 19 47 1
50 21 48 1
51 22 49 1
52 22 50 1
53 22 51 1
54 23 52 1
55 23 53 1
56 23 54 1
57 24 55 1
58 24 56 1
59 24 57 1
60 26 58 1
61 27 59 1
62 28 60 1
63 29 61 1
@<TRIPOS>MOLECULE
FDBD00968
21 22 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 4.3022 -0.5652 -0.0011 Cl 1 UNK -0.0835
2 S -1.0357 -1.4619 0.0005 S.O2 1 UNK 0.1824
3 O -0.9415 -2.1776 -1.2590 O.2 1 UNK -0.1250
4 O1 -0.9431 -2.1744 1.2620 O.2 1 UNK -0.1250
5 N -1.2449 1.5391 0.0009 N.pl3 1 UNK -0.2012
6 N1 -2.3980 -0.5696 -0.0015 N.2 1 UNK 0.0902
7 C 0.3174 -0.3294 0.0000 C.ar 1 UNK 0.1802
8 C1 0.0610 1.0410 0.0007 C.ar 1 UNK 0.1476
9 C2 -2.3562 0.7269 -0.0013 C.2 1 UNK 0.3148
10 C3 1.6149 -0.8425 -0.0004 C.ar 1 UNK -0.0105
11 C4 1.1566 1.9126 0.0009 C.ar 1 UNK -0.0136
12 C5 2.6914 0.0402 -0.0004 C.ar 1 UNK 0.0432
13 C6 2.4634 1.4160 0.0002 C.ar 1 UNK -0.0395
14 C7 -3.6875 1.4447 -0.0013 C.3 1 UNK 0.0415
15 H -1.3758 2.5149 0.0027 H 1 UNK 0.2982
16 H1 1.7743 -1.8621 -0.0007 H 1 UNK 0.0654
17 H2 0.9979 2.9323 0.0016 H 1 UNK 0.0659
18 H3 3.2620 2.0697 0.0001 H 1 UNK 0.0633
19 H4 -3.5227 2.5019 -0.0011 H 1 UNK 0.0352
20 H5 -4.2409 1.1699 0.8723 H 1 UNK 0.0352
21 H6 -4.2408 1.1701 -0.8750 H 1 UNK 0.0352
@<TRIPOS>BOND
1 1 12 1
2 2 3 2
3 2 4 2
4 2 6 1
5 2 7 1
6 5 8 1
7 5 9 1
8 6 9 2
9 7 8 ar
10 7 10 ar
11 8 11 ar
12 9 14 1
13 10 12 ar
14 11 13 ar
15 12 13 ar
16 5 15 1
17 10 16 1
18 11 17 1
19 13 18 1
20 14 19 1
21 14 20 1
22 14 21 1
@<TRIPOS>MOLECULE
FDBD00969
43 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.2251 2.0194 0.2264 S.O2 1 UNK 0.0756
2 O 0.3642 0.5991 1.1882 O.2 1 UNK -0.2499
3 O1 -1.9564 2.2442 1.6337 O.2 1 UNK -0.1499
4 O2 -2.9554 3.0034 -0.5490 O.2 1 UNK -0.1499
5 N 2.5821 0.2542 -0.4292 N.3 1 UNK -0.2252
6 N1 1.4205 0.8600 -0.8540 N.am 1 UNK -0.2309
7 N2 -0.7623 1.6397 -0.5726 N.am 1 UNK -0.1683
8 C 4.9397 0.2243 -0.4599 C.3 1 UNK -0.0226
9 C1 4.4104 -1.1384 -0.9555 C.3 1 UNK -0.0226
10 C2 5.4567 -0.0224 0.9624 C.3 1 UNK -0.0487
11 C3 4.6417 -2.1200 0.1997 C.3 1 UNK -0.0487
12 C4 3.7287 1.1585 -0.5287 C.3 1 UNK 0.0199
13 C5 2.9338 -0.8883 -1.2736 C.3 1 UNK 0.0199
14 C6 4.7241 -1.2607 1.4497 C.3 1 UNK -0.0525
15 C7 0.3644 0.9882 0.0237 C.2 1 UNK 0.3327
16 C8 -3.0838 0.4792 0.1091 C.ar 1 UNK 0.1086
17 C9 -2.9287 -0.4589 1.1153 C.ar 1 UNK -0.0348
18 C10 -3.8955 0.2387 -0.9861 C.ar 1 UNK -0.0348
19 C11 -4.4279 -1.9341 -0.0733 C.ar 1 UNK -0.0503
20 C12 -3.6059 -1.6749 1.0232 C.ar 1 UNK -0.0570
21 C13 -4.5728 -0.9773 -1.0780 C.ar 1 UNK -0.0570
22 C14 -5.1525 -3.2339 -0.1717 C.3 1 UNK -0.0397
23 H 1.3447 1.1983 -1.7754 H 1 UNK 0.1708
24 H1 -0.6885 1.8899 -1.5219 H 1 UNK 0.1782
25 H2 5.7388 0.6591 -1.0232 H 1 UNK 0.0317
26 H3 4.8826 -1.5458 -1.8249 H 1 UNK 0.0317
27 H4 5.2360 0.8147 1.5912 H 1 UNK 0.0268
28 H5 6.5183 -0.1549 0.9822 H 1 UNK 0.0268
29 H6 5.5545 -2.6593 0.0555 H 1 UNK 0.0268
30 H7 3.8588 -2.8462 0.2673 H 1 UNK 0.0268
31 H8 3.7372 1.8537 0.2846 H 1 UNK 0.0446
32 H9 3.7128 1.7493 -1.4207 H 1 UNK 0.0446
33 H10 2.8018 -0.6519 -2.3088 H 1 UNK 0.0446
34 H11 2.3200 -1.7446 -1.0869 H 1 UNK 0.0446
35 H12 3.7481 -1.0131 1.8117 H 1 UNK 0.0265
36 H13 5.2148 -1.7482 2.2661 H 1 UNK 0.0265
37 H14 -2.3191 -0.2609 1.9241 H 1 UNK 0.0637
38 H15 -3.9984 0.9507 -1.7260 H 1 UNK 0.0637
39 H16 -3.4987 -2.3828 1.7665 H 1 UNK 0.0621
40 H17 -5.1811 -1.1691 -1.8893 H 1 UNK 0.0621
41 H18 -4.9220 -3.8363 0.6821 H 1 UNK 0.0278
42 H19 -4.8489 -3.7450 -1.0613 H 1 UNK 0.0278
43 H20 -6.2065 -3.0529 -0.2064 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 7 1
4 1 16 1
5 2 15 2
6 5 6 1
7 5 12 1
8 5 13 1
9 6 15 am
10 7 15 am
11 8 9 1
12 8 10 1
13 8 12 1
14 9 11 1
15 9 13 1
16 10 14 1
17 11 14 1
18 16 17 ar
19 16 18 ar
20 17 20 ar
21 18 21 ar
22 19 20 ar
23 19 21 ar
24 19 22 1
25 6 23 1
26 7 24 1
27 8 25 1
28 9 26 1
29 10 27 1
30 10 28 1
31 11 29 1
32 11 30 1
33 12 31 1
34 12 32 1
35 13 33 1
36 13 34 1
37 14 35 1
38 14 36 1
39 17 37 1
40 18 38 1
41 20 39 1
42 21 40 1
43 22 41 1
44 22 42 1
45 22 43 1
@<TRIPOS>MOLECULE
FDBD00970
23 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.0820 -1.5844 0.4231 O.2 1 UNK -0.2750
2 O1 3.6173 -0.5581 1.0997 O.2 1 UNK -0.2527
3 N 2.1249 0.2944 -0.4818 N.am 1 UNK -0.2401
4 N1 4.1515 1.3220 -0.1083 N.am 1 UNK -0.3130
5 C -0.0599 -0.3088 -1.2903 C.3 1 UNK 0.0495
6 C1 -1.3598 -0.0444 -0.5775 C.ar 1 UNK -0.0386
7 C2 -2.2244 -1.0989 -0.3201 C.ar 1 UNK -0.0581
8 C3 -1.6742 1.2499 -0.1885 C.ar 1 UNK -0.0581
9 C4 1.0861 -0.6300 -0.3498 C.2 1 UNK 0.2247
10 C5 -3.4284 -0.8540 0.3400 C.ar 1 UNK -0.0615
11 C6 -2.8783 1.4948 0.4718 C.ar 1 UNK -0.0615
12 C7 -3.7553 0.4429 0.7360 C.ar 1 UNK -0.0617
13 C8 3.3187 0.2745 0.2455 C.2 1 UNK 0.3033
14 H 2.0070 1.0175 -1.1394 H 1 UNK 0.1591
15 H1 5.0270 1.4245 0.3301 H 1 UNK 0.1465
16 H2 3.8683 1.9646 -0.7983 H 1 UNK 0.1465
17 H3 0.1996 0.5609 -1.8571 H 1 UNK 0.0407
18 H4 -0.2087 -1.1663 -1.9127 H 1 UNK 0.0407
19 H5 -1.9784 -2.0569 -0.6148 H 1 UNK 0.0620
20 H6 -1.0224 2.0252 -0.3861 H 1 UNK 0.0620
21 H7 -4.0774 -1.6323 0.5354 H 1 UNK 0.0618
22 H8 -3.1202 2.4543 0.7648 H 1 UNK 0.0618
23 H9 -4.6461 0.6241 1.2245 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 2
2 2 13 2
3 3 9 am
4 3 13 am
5 4 13 am
6 5 6 1
7 5 9 1
8 6 7 ar
9 6 8 ar
10 7 10 ar
11 8 11 ar
12 10 12 ar
13 11 12 ar
14 3 14 1
15 4 15 1
16 4 16 1
17 5 17 1
18 5 18 1
19 7 19 1
20 8 20 1
21 10 21 1
22 11 22 1
23 12 23 1
@<TRIPOS>MOLECULE
FDBD00971
78 79 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 Cl 9.0843 4.6421 -3.0692 Cl 1 UNK -0.0831
2 Cl1 2.2395 -4.7235 -3.0710 Cl 1 UNK -0.0831
3 O 5.5236 1.3948 1.8195 O.2 1 UNK -0.2652
4 O1 5.4538 -1.2600 1.8633 O.2 1 UNK -0.2652
5 N 8.0877 3.1606 0.2699 N.4 1 UNK 0.2473
6 N1 3.0478 -3.1634 0.2797 N.4 1 UNK 0.2473
7 N2 5.6176 1.4013 -0.4338 N.am 1 UNK -0.3025
8 N3 5.5128 -1.3453 -0.3896 N.am 1 UNK -0.3025
9 C 7.1163 3.3132 -0.8307 C.3 1 UNK -0.0138
10 C1 4.0577 -3.2933 -0.7884 C.3 1 UNK -0.0138
11 C2 9.3307 3.8594 -0.1116 C.3 1 UNK -0.0027
12 C3 1.8359 -3.8934 -0.1415 C.3 1 UNK -0.0027
13 C4 7.5102 3.7211 1.5088 C.3 1 UNK -0.0326
14 C5 8.3718 1.7195 0.4092 C.3 1 UNK -0.0326
15 C6 2.7240 -1.7294 0.4047 C.3 1 UNK -0.0326
16 C7 3.5995 -3.7066 1.5380 C.3 1 UNK -0.0326
17 C8 5.6869 2.8504 -0.4756 C.3 1 UNK 0.0522
18 C9 5.4625 -2.7959 -0.3855 C.3 1 UNK 0.0522
19 C10 9.1102 5.3400 -0.4195 C.ar 1 UNK 0.0154
20 C11 2.0957 -5.3750 -0.4129 C.ar 1 UNK 0.0154
21 C12 8.5180 3.8220 2.6718 C.3 1 UNK -0.0244
22 C13 9.5174 1.4007 1.3911 C.3 1 UNK -0.0244
23 C14 1.5413 -1.4354 1.3497 C.3 1 UNK -0.0244
24 C15 2.5605 -3.8224 2.6717 C.3 1 UNK -0.0244
25 C16 8.9799 5.7783 -1.7410 C.ar 1 UNK 0.0492
26 C17 2.2967 -5.8341 -1.7185 C.ar 1 UNK 0.0492
27 C18 9.0408 6.2608 0.6292 C.ar 1 UNK -0.0521
28 C19 2.1293 -6.2763 0.6542 C.ar 1 UNK -0.0521
29 C20 5.5471 0.7842 0.7623 C.2 1 UNK 0.2991
30 C21 5.5018 -0.6866 0.7863 C.2 1 UNK 0.2991
31 C22 8.7651 7.1328 -2.0083 C.ar 1 UNK -0.0429
32 C23 2.5447 -7.1897 -1.9503 C.ar 1 UNK -0.0429
33 C24 8.8262 7.6151 0.3615 C.ar 1 UNK -0.0612
34 C25 2.3763 -7.6316 0.4219 C.ar 1 UNK -0.0612
35 C26 8.6856 8.0511 -0.9584 C.ar 1 UNK -0.0604
36 C27 2.5869 -8.0882 -0.8815 C.ar 1 UNK -0.0604
37 H 5.6220 0.8768 -1.2669 H 1 UNK 0.1494
38 H1 5.5544 -0.8496 -1.2392 H 1 UNK 0.1494
39 H2 7.4592 2.7368 -1.6644 H 1 UNK 0.0831
40 H3 7.0577 4.3591 -1.0490 H 1 UNK 0.0831
41 H4 3.7289 -2.7255 -1.6336 H 1 UNK 0.0831
42 H5 4.1483 -4.3373 -1.0046 H 1 UNK 0.0831
43 H6 9.7350 3.3862 -0.9820 H 1 UNK 0.0868
44 H7 10.0004 3.8009 0.7209 H 1 UNK 0.0868
45 H8 1.4606 -3.4434 -1.0368 H 1 UNK 0.0868
46 H9 1.1309 -3.8337 0.6612 H 1 UNK 0.0868
47 H10 6.6997 3.0944 1.8174 H 1 UNK 0.0812
48 H11 7.1924 4.7175 1.2829 H 1 UNK 0.0812
49 H12 8.6357 1.3335 -0.5532 H 1 UNK 0.0812
50 H13 7.4876 1.2654 0.8054 H 1 UNK 0.0812
51 H14 2.4804 -1.3532 -0.5669 H 1 UNK 0.0812
52 H15 3.5841 -1.2526 0.8263 H 1 UNK 0.0812
53 H16 4.3880 -3.0624 1.8670 H 1 UNK 0.0812
54 H17 3.9432 -4.6976 1.3265 H 1 UNK 0.0812
55 H18 5.4172 3.2436 0.4823 H 1 UNK 0.0515
56 H19 5.0113 3.2078 -1.2245 H 1 UNK 0.0515
57 H20 5.6934 -3.1528 0.5965 H 1 UNK 0.0515
58 H21 6.1751 -3.1672 -1.0920 H 1 UNK 0.0515
59 H22 8.8628 2.8428 2.9309 H 1 UNK 0.0281
60 H23 8.0410 4.2680 3.5194 H 1 UNK 0.0281
61 H24 9.3494 4.4252 2.3720 H 1 UNK 0.0281
62 H25 10.4261 1.8376 1.0329 H 1 UNK 0.0281
63 H26 9.6373 0.3402 1.4671 H 1 UNK 0.0281
64 H27 9.2837 1.8031 2.3546 H 1 UNK 0.0281
65 H28 0.6549 -1.8954 0.9655 H 1 UNK 0.0281
66 H29 1.3935 -0.3778 1.4178 H 1 UNK 0.0281
67 H30 1.7549 -1.8289 2.3215 H 1 UNK 0.0281
68 H31 2.1890 -2.8491 2.9158 H 1 UNK 0.0281
69 H32 3.0213 -4.2551 3.5350 H 1 UNK 0.0281
70 H33 1.7503 -4.4433 2.3509 H 1 UNK 0.0281
71 H34 9.1483 5.9396 1.6040 H 1 UNK 0.0623
72 H35 1.9712 -5.9398 1.6169 H 1 UNK 0.0623
73 H36 8.6650 7.4556 -2.9834 H 1 UNK 0.0632
74 H37 2.6970 -7.5278 -2.9134 H 1 UNK 0.0632
75 H38 8.7716 8.2928 1.1379 H 1 UNK 0.0618
76 H39 2.4032 -8.2947 1.2122 H 1 UNK 0.0618
77 H40 8.5232 9.0506 -1.1576 H 1 UNK 0.0618
78 H41 2.7735 -9.0883 -1.0546 H 1 UNK 0.0618
@<TRIPOS>BOND
1 25 1 1
2 26 2 1
3 29 3 2
4 30 4 2
5 9 5 1
6 5 11 1
7 5 13 1
8 5 14 1
9 10 6 1
10 6 12 1
11 6 15 1
12 6 16 1
13 7 17 1
14 29 7 am
15 8 18 1
16 30 8 am
17 17 9 1
18 18 10 1
19 11 19 1
20 12 20 1
21 13 21 1
22 14 22 1
23 15 23 1
24 16 24 1
25 19 25 ar
26 19 27 ar
27 20 26 ar
28 20 28 ar
29 25 31 ar
30 26 32 ar
31 27 33 ar
32 28 34 ar
33 29 30 1
34 31 35 ar
35 32 36 ar
36 33 35 ar
37 34 36 ar
38 7 37 1
39 8 38 1
40 9 39 1
41 9 40 1
42 10 41 1
43 10 42 1
44 11 43 1
45 11 44 1
46 12 45 1
47 12 46 1
48 13 47 1
49 13 48 1
50 14 49 1
51 14 50 1
52 15 51 1
53 15 52 1
54 16 53 1
55 16 54 1
56 17 55 1
57 17 56 1
58 18 57 1
59 18 58 1
60 21 59 1
61 21 60 1
62 21 61 1
63 22 62 1
64 22 63 1
65 22 64 1
66 23 65 1
67 23 66 1
68 23 67 1
69 24 68 1
70 24 69 1
71 24 70 1
72 27 71 1
73 28 72 1
74 31 73 1
75 32 74 1
76 33 75 1
77 34 76 1
78 35 77 1
79 36 78 1
@<TRIPOS>MOLECULE
FDBD00972
27 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 0.0000 1.1785 -0.0001 N.ar 1 UNK -0.2466
2 N1 -4.8028 1.2790 0.0003 N.pl3 1 UNK -0.3579
3 N2 4.8029 1.2788 0.0003 N.pl3 1 UNK -0.3579
4 C -1.2147 -0.8984 -0.0001 C.ar 1 UNK 0.0011
5 C1 1.2147 -0.8985 -0.0001 C.ar 1 UNK 0.0011
6 C2 -1.1672 0.5058 -0.0002 C.ar 1 UNK 0.0734
7 C3 1.1671 0.5059 -0.0001 C.ar 1 UNK 0.0734
8 C4 0.0000 -1.5916 -0.0001 C.ar 1 UNK -0.0434
9 C5 -2.4500 -1.5694 0.0001 C.ar 1 UNK -0.0508
10 C6 2.4500 -1.5694 0.0001 C.ar 1 UNK -0.0508
11 C7 -2.3732 1.2017 -0.0002 C.ar 1 UNK -0.0150
12 C8 2.3731 1.2018 -0.0001 C.ar 1 UNK -0.0150
13 C9 -3.6026 0.5381 0.0000 C.ar 1 UNK 0.0266
14 C10 3.6025 0.5382 -0.0001 C.ar 1 UNK 0.0266
15 C11 -3.6415 -0.8503 0.0001 C.ar 1 UNK -0.0404
16 C12 3.6416 -0.8502 0.0001 C.ar 1 UNK -0.0404
17 H -4.7738 2.2631 0.0002 H 1 UNK 0.1423
18 H1 -5.6695 0.8121 0.0006 H 1 UNK 0.1423
19 H2 4.7742 2.2629 0.0002 H 1 UNK 0.1423
20 H3 5.6695 0.8117 0.0007 H 1 UNK 0.1423
21 H4 -0.0000 -2.6236 -0.0001 H 1 UNK 0.0631
22 H5 -2.4734 -2.6011 0.0002 H 1 UNK 0.0625
23 H6 2.4735 -2.6011 0.0002 H 1 UNK 0.0625
24 H7 -2.3585 2.2336 -0.0004 H 1 UNK 0.0657
25 H8 2.3584 2.2337 -0.0001 H 1 UNK 0.0657
26 H9 -4.5472 -1.3450 0.0002 H 1 UNK 0.0636
27 H10 4.5474 -1.3448 0.0002 H 1 UNK 0.0636
@<TRIPOS>BOND
1 1 6 ar
2 1 7 ar
3 2 13 1
4 3 14 1
5 4 6 ar
6 4 8 ar
7 4 9 ar
8 5 7 ar
9 5 8 ar
10 5 10 ar
11 6 11 ar
12 7 12 ar
13 9 15 ar
14 10 16 ar
15 11 13 ar
16 12 14 ar
17 13 15 ar
18 14 16 ar
19 2 17 1
20 2 18 1
21 3 19 1
22 3 20 1
23 8 21 1
24 9 22 1
25 10 23 1
26 11 24 1
27 12 25 1
28 15 26 1
29 16 27 1
@<TRIPOS>MOLECULE
FDBD00973
36 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.0779 2.1150 0.2777 S.O2 1 UNK 0.0756
2 O 1.0725 2.7600 -1.0211 O.2 1 UNK -0.1499
3 O1 1.7013 2.7605 1.4168 O.2 1 UNK -0.1499
4 O2 -1.3548 1.2564 -1.4519 O.2 1 UNK -0.2512
5 N -2.7377 0.9669 0.3790 N.am 1 UNK -0.2982
6 N1 -0.5174 1.6602 0.6908 N.am 1 UNK -0.1693
7 C -3.9754 -0.9538 -0.5379 C.3 1 UNK -0.0376
8 C1 -3.9106 0.5573 -0.3427 C.3 1 UNK 0.0131
9 C2 -4.0272 -1.7163 0.7879 C.3 1 UNK -0.0545
10 C3 1.8462 0.5329 0.1031 C.ar 1 UNK 0.1086
11 C4 -4.1521 -3.2150 0.5620 C.3 1 UNK -0.0652
12 C5 -1.5396 1.2875 -0.2389 C.2 1 UNK 0.3189
13 C6 1.8411 -0.0874 -1.1344 C.ar 1 UNK -0.0348
14 C7 2.4386 -0.0569 1.2063 C.ar 1 UNK -0.0348
15 C8 3.0487 -1.9453 -0.1719 C.ar 1 UNK -0.0503
16 C9 2.4470 -1.3362 -1.2729 C.ar 1 UNK -0.0570
17 C10 3.0445 -1.3057 1.0678 C.ar 1 UNK -0.0570
18 C11 3.6970 -3.2803 -0.3197 C.3 1 UNK -0.0397
19 H -2.7877 1.0225 1.3607 H 1 UNK 0.1503
20 H1 -0.7522 1.6542 1.6469 H 1 UNK 0.1781
21 H2 -3.1075 -1.2670 -1.0797 H 1 UNK 0.0280
22 H3 -4.8753 -1.1733 -1.0736 H 1 UNK 0.0280
23 H4 -3.9045 1.0279 -1.3036 H 1 UNK 0.0462
24 H5 -4.7651 0.8489 0.2315 H 1 UNK 0.0462
25 H6 -4.8714 -1.3777 1.3514 H 1 UNK 0.0263
26 H7 -3.1169 -1.5306 1.3187 H 1 UNK 0.0263
27 H8 -5.0581 -3.4214 0.0314 H 1 UNK 0.0230
28 H9 -4.1693 -3.7178 1.5063 H 1 UNK 0.0230
29 H10 -3.3168 -3.5602 -0.0107 H 1 UNK 0.0230
30 H11 1.3942 0.3688 -1.9451 H 1 UNK 0.0637
31 H12 2.4321 0.4217 2.1206 H 1 UNK 0.0637
32 H13 2.4500 -1.8094 -2.1900 H 1 UNK 0.0621
33 H14 3.4897 -1.7564 1.8825 H 1 UNK 0.0621
34 H15 3.6025 -3.6125 -1.3324 H 1 UNK 0.0278
35 H16 3.2203 -3.9824 0.3320 H 1 UNK 0.0278
36 H17 4.7333 -3.2037 -0.0647 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 6 1
4 1 10 1
5 4 12 2
6 5 8 1
7 5 12 am
8 6 12 am
9 7 8 1
10 7 9 1
11 9 11 1
12 10 13 ar
13 10 14 ar
14 13 16 ar
15 14 17 ar
16 15 16 ar
17 15 17 ar
18 15 18 1
19 5 19 1
20 6 20 1
21 7 21 1
22 7 22 1
23 8 23 1
24 8 24 1
25 9 25 1
26 9 26 1
27 11 27 1
28 11 28 1
29 11 29 1
30 13 30 1
31 14 31 1
32 16 32 1
33 17 33 1
34 18 34 1
35 18 35 1
36 18 36 1
@<TRIPOS>MOLECULE
FDBD00974
31 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.8474 2.3784 0.8405 O.2 1 UNK -0.2909
2 O1 0.8475 -2.3673 0.8697 O.2 1 UNK -0.2909
3 O2 -4.9686 -0.0040 -0.6565 O.3 1 UNK -0.4951
4 C 0.3430 0.0083 1.2455 C.3 1 UNK 0.1098
5 C1 1.1317 1.2009 0.7258 C.2 1 UNK 0.1787
6 C2 1.1313 -1.1912 0.7408 C.2 1 UNK 0.1787
7 C3 2.3237 0.6963 0.0406 C.ar 1 UNK 0.0289
8 C4 2.3234 -0.6957 0.0494 C.ar 1 UNK 0.0289
9 C5 -1.0569 0.0054 0.7442 C.ar 1 UNK -0.0291
10 C6 3.3363 1.4182 -0.5607 C.ar 1 UNK -0.0506
11 C7 3.3357 -1.4256 -0.5425 C.ar 1 UNK -0.0506
12 C8 -2.1248 0.0117 1.6447 C.ar 1 UNK -0.0540
13 C9 -1.3099 -0.0043 -0.6297 C.ar 1 UNK -0.0540
14 C10 4.3705 0.6963 -1.1627 C.ar 1 UNK -0.0611
15 C11 4.3703 -0.7120 -1.1536 C.ar 1 UNK -0.0611
16 C12 -3.4380 0.0081 1.1741 C.ar 1 UNK -0.0197
17 C13 -2.6230 -0.0078 -1.1001 C.ar 1 UNK -0.0197
18 C14 -3.6871 -0.0016 -0.1983 C.ar 1 UNK 0.1201
19 C15 -5.1524 -0.0142 -2.0714 C.3 1 UNK 0.0788
20 H 0.2428 0.0150 2.3108 H 1 UNK 0.0511
21 H1 3.3294 2.4502 -0.5652 H 1 UNK 0.0625
22 H2 3.3283 -2.4575 -0.5338 H 1 UNK 0.0625
23 H3 -1.9418 0.0190 2.6603 H 1 UNK 0.0622
24 H4 -0.5235 -0.0089 -1.2980 H 1 UNK 0.0622
25 H5 5.1450 1.2022 -1.6202 H 1 UNK 0.0618
26 H6 5.1447 -1.2240 -1.6043 H 1 UNK 0.0618
27 H7 -4.2252 0.0126 1.8414 H 1 UNK 0.0654
28 H8 -2.8073 -0.0150 -2.1155 H 1 UNK 0.0654
29 H9 -6.1987 -0.0151 -2.2951 H 1 UNK 0.0660
30 H10 -4.6988 -0.8912 -2.4837 H 1 UNK 0.0660
31 H11 -4.6975 0.8560 -2.4964 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 5 2
2 2 6 2
3 3 18 1
4 3 19 1
5 4 5 1
6 4 6 1
7 4 9 1
8 5 7 1
9 6 8 1
10 7 8 ar
11 7 10 ar
12 8 11 ar
13 9 12 ar
14 9 13 ar
15 10 14 ar
16 11 15 ar
17 12 16 ar
18 13 17 ar
19 14 15 ar
20 16 18 ar
21 17 18 ar
22 4 20 1
23 10 21 1
24 11 22 1
25 12 23 1
26 13 24 1
27 14 25 1
28 15 26 1
29 16 27 1
30 17 28 1
31 19 29 1
32 19 30 1
33 19 31 1
@<TRIPOS>MOLECULE
FDBD00975
67 71 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -3.7848 4.0485 1.1012 F 1 UNK -0.1658
2 F1 -2.8659 2.5362 2.3553 F 1 UNK -0.1658
3 F2 -2.0286 2.9765 0.3973 F 1 UNK -0.1658
4 F3 -7.8294 -0.6661 -1.7656 F 1 UNK -0.1659
5 F4 -6.0869 -1.7492 -2.4690 F 1 UNK -0.1659
6 F5 -6.9218 -2.1926 -0.5108 F 1 UNK -0.1659
7 O -2.2972 -2.2332 0.2693 O.2 1 UNK -0.2751
8 O1 8.8065 1.5560 -1.0225 O.2 1 UNK -0.2708
9 N 7.2983 -0.0230 -0.2781 N.am 1 UNK -0.3082
10 N1 -2.3800 0.0627 0.7784 N.am 1 UNK -0.2847
11 C 1.8964 -1.4422 1.1538 C.3 1 UNK -0.0318
12 C1 0.6993 -0.9490 0.3120 C.3 1 UNK -0.0179
13 C2 3.2282 -1.3679 0.3987 C.3 1 UNK -0.0340
14 C3 3.4923 0.1266 0.0045 C.3 1 UNK -0.0274
15 C4 4.8739 0.2929 -0.7229 C.3 1 UNK 0.0078
16 C5 0.9402 0.5279 -0.0297 C.3 1 UNK -0.0464
17 C6 -0.4389 -1.2036 1.3250 C.3 1 UNK 0.0415
18 C7 2.2820 0.7325 -0.7575 C.3 1 UNK -0.0486
19 C8 1.4192 -2.7867 1.6917 C.3 1 UNK -0.0487
20 C9 4.3810 -1.9527 1.2300 C.3 1 UNK -0.0480
21 C10 -0.0776 -2.5584 1.9700 C.3 1 UNK -0.0411
22 C11 5.9608 -0.2888 0.2257 C.3 1 UNK 0.0325
23 C12 5.7393 -1.7616 0.5582 C.3 1 UNK -0.0334
24 C13 0.4719 -1.7568 -0.9930 C.3 1 UNK -0.0586
25 C14 4.8737 -0.3965 -2.1086 C.3 1 UNK -0.0541
26 C15 5.2591 1.7475 -0.9578 C.2 1 UNK -0.0712
27 C16 -1.8117 -1.2038 0.7271 C.2 1 UNK 0.2208
28 C17 6.5302 2.1771 -0.9527 C.2 1 UNK -0.0032
29 C18 7.6549 1.2222 -0.7574 C.2 1 UNK 0.2369
30 C19 -3.6586 0.4521 0.3135 C.ar 1 UNK 0.0456
31 C20 -4.0757 1.7676 0.4406 C.ar 1 UNK 0.0760
32 C21 -4.4730 -0.5082 -0.2665 C.ar 1 UNK -0.0283
33 C22 -5.7364 -0.1433 -0.7315 C.ar 1 UNK 0.0566
34 C23 -5.3392 2.1324 -0.0242 C.ar 1 UNK -0.0478
35 C24 -3.2073 2.8125 1.0633 C.3 1 UNK 0.4191
36 C25 -6.1695 1.1770 -0.6104 C.ar 1 UNK -0.0495
37 C26 -6.6247 -1.1646 -1.3579 C.3 1 UNK 0.4175
38 H 7.9652 -0.7472 -0.2776 H 1 UNK 0.1493
39 H1 -1.8300 0.7708 1.1849 H 1 UNK 0.1548
40 H2 2.1618 -0.8201 1.9829 H 1 UNK 0.0309
41 H3 3.1719 -1.9627 -0.4889 H 1 UNK 0.0307
42 H4 3.5785 0.7083 0.8984 H 1 UNK 0.0312
43 H5 0.9469 1.0969 0.8765 H 1 UNK 0.0271
44 H6 0.1550 0.8522 -0.6802 H 1 UNK 0.0271
45 H7 -0.4993 -0.4069 2.0368 H 1 UNK 0.0400
46 H8 2.2204 0.2695 -1.7202 H 1 UNK 0.0268
47 H9 2.4472 1.7874 -0.8275 H 1 UNK 0.0268
48 H10 1.9394 -3.0443 2.5905 H 1 UNK 0.0268
49 H11 1.5959 -3.5922 1.0099 H 1 UNK 0.0268
50 H12 4.2094 -3.0000 1.3662 H 1 UNK 0.0269
51 H13 4.4041 -1.4340 2.1656 H 1 UNK 0.0269
52 H14 -0.6592 -3.3431 1.5331 H 1 UNK 0.0273
53 H15 -0.2807 -2.5544 3.0205 H 1 UNK 0.0273
54 H16 5.8646 0.2268 1.1583 H 1 UNK 0.0507
55 H17 5.7713 -2.3362 -0.3439 H 1 UNK 0.0283
56 H18 6.5083 -2.0878 1.2269 H 1 UNK 0.0283
57 H19 1.2722 -1.5632 -1.6763 H 1 UNK 0.0235
58 H20 -0.4558 -1.4624 -1.4376 H 1 UNK 0.0235
59 H21 0.4424 -2.8018 -0.7650 H 1 UNK 0.0235
60 H22 4.6073 -1.4265 -1.9945 H 1 UNK 0.0239
61 H23 5.8495 -0.3264 -2.5420 H 1 UNK 0.0239
62 H24 4.1642 0.0868 -2.7473 H 1 UNK 0.0239
63 H25 4.5080 2.4343 -1.1287 H 1 UNK 0.0580
64 H26 6.7302 3.1808 -1.0857 H 1 UNK 0.0666
65 H27 -4.1476 -1.4837 -0.3534 H 1 UNK 0.0642
66 H28 -5.6598 3.1092 0.0656 H 1 UNK 0.0624
67 H29 -7.1042 1.4471 -0.9545 H 1 UNK 0.0623
@<TRIPOS>BOND
1 1 35 1
2 2 35 1
3 3 35 1
4 4 37 1
5 5 37 1
6 6 37 1
7 7 27 2
8 8 29 2
9 9 22 1
10 9 29 am
11 10 27 am
12 10 30 1
13 11 12 1
14 11 13 1
15 11 19 1
16 12 16 1
17 12 17 1
18 12 24 1
19 13 14 1
20 13 20 1
21 14 15 1
22 14 18 1
23 15 22 1
24 15 25 1
25 15 26 1
26 16 18 1
27 17 21 1
28 17 27 1
29 19 21 1
30 20 23 1
31 22 23 1
32 26 28 2
33 28 29 1
34 30 31 ar
35 30 32 ar
36 31 34 ar
37 31 35 1
38 32 33 ar
39 33 36 ar
40 33 37 1
41 34 36 ar
42 9 38 1
43 10 39 1
44 11 40 1
45 13 41 1
46 14 42 1
47 16 43 1
48 16 44 1
49 17 45 1
50 18 46 1
51 18 47 1
52 19 48 1
53 19 49 1
54 20 50 1
55 20 51 1
56 21 52 1
57 21 53 1
58 22 54 1
59 23 55 1
60 23 56 1
61 24 57 1
62 24 58 1
63 24 59 1
64 25 60 1
65 25 61 1
66 25 62 1
67 26 63 1
68 28 64 1
69 32 65 1
70 34 66 1
71 36 67 1
@<TRIPOS>MOLECULE
FDBD00976
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.6426 -0.1559 -2.6541 Cl 1 UNK -0.0831
2 Cl1 4.8149 -3.7797 0.6805 Cl 1 UNK -0.0835
3 Cl2 -6.2144 -2.3560 0.4727 Cl 1 UNK -0.0835
4 O -0.2235 0.4157 0.0783 O.3 1 UNK -0.3610
5 N 0.5577 3.2036 0.5094 N.4 1 UNK -0.1848
6 N1 -0.1627 5.1123 -0.3307 N.4 1 UNK -0.3096
7 C 1.1005 0.8583 -0.1856 C.3 1 UNK 0.1444
8 C1 1.4187 2.0481 0.7311 C.3 1 UNK 0.1820
9 C2 2.0438 -0.3085 0.0002 C.3 1 UNK 0.0056
10 C3 -0.6078 -0.6331 -0.8021 C.3 1 UNK 0.0738
11 C4 2.7697 -0.8175 -1.0650 C.3 1 UNK 0.0482
12 C5 2.1567 -0.8502 1.2718 C.3 1 UNK -0.0531
13 C6 -2.0011 -1.0607 -0.4846 C.3 1 UNK -0.0218
14 C7 -0.6214 3.4465 1.1363 C.3 1 UNK 0.1887
15 C8 0.8009 4.2185 -0.3596 C.3 1 UNK 0.2454
16 C9 3.6301 -1.8951 -0.8543 C.3 1 UNK -0.0247
17 C10 3.0170 -1.9276 1.4825 C.3 1 UNK -0.0430
18 C11 3.7536 -2.4501 0.4195 C.3 1 UNK 0.0424
19 C12 -1.0522 4.6373 0.6002 C.3 1 UNK 0.0703
20 C13 -2.2243 -2.0753 0.4460 C.3 1 UNK -0.0550
21 C14 -3.0808 -0.4464 -1.1191 C.3 1 UNK -0.0550
22 C15 -3.5271 -2.4759 0.7421 C.3 1 UNK -0.0431
23 C16 -4.3838 -0.8468 -0.8230 C.3 1 UNK -0.0431
24 C17 -4.6070 -1.8616 0.1077 C.3 1 UNK 0.0410
25 H -0.2311 5.9396 -0.8599 H 1 UNK 0.1705
26 H1 1.2125 1.2012 -1.1929 H 1 UNK 0.0711
27 H2 1.3053 1.7320 1.7470 H 1 UNK 0.1061
28 H3 2.4192 2.3557 0.5093 H 1 UNK 0.1061
29 H4 0.0568 -1.4628 -0.6805 H 1 UNK 0.0610
30 H5 -0.5620 -0.2859 -1.8132 H 1 UNK 0.0610
31 H6 1.6093 -0.4598 2.0548 H 1 UNK 0.0622
32 H7 -1.0885 2.8688 1.8526 H 1 UNK 0.1392
33 H8 1.6347 4.2801 -0.9646 H 1 UNK 0.1598
34 H9 4.1752 -2.2817 -1.6407 H 1 UNK 0.0647
35 H10 3.1086 -2.3382 2.4249 H 1 UNK 0.0632
36 H11 -1.9299 5.1119 0.8636 H 1 UNK 0.0869
37 H12 -1.4255 -2.5297 0.9155 H 1 UNK 0.0621
38 H13 -2.9156 0.3044 -1.8076 H 1 UNK 0.0621
39 H14 -3.6921 -3.2268 1.4305 H 1 UNK 0.0632
40 H15 -5.1826 -0.3923 -1.2924 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 11 1
2 2 18 1
3 3 24 1
4 4 7 1
5 4 10 1
6 5 8 1
7 5 14 1
8 5 15 1
9 6 15 1
10 6 19 1
11 7 8 1
12 7 9 1
13 9 11 1
14 9 12 1
15 10 13 1
16 11 16 1
17 12 17 1
18 13 20 1
19 13 21 1
20 14 19 1
21 16 18 1
22 17 18 1
23 20 22 1
24 21 23 1
25 22 24 1
26 23 24 1
27 6 25 1
28 7 26 1
29 8 27 1
30 8 28 1
31 10 29 1
32 10 30 1
33 12 31 1
34 14 32 1
35 15 33 1
36 16 34 1
37 17 35 1
38 19 36 1
39 20 37 1
40 21 38 1
41 22 39 1
42 23 40 1
@<TRIPOS>MOLECULE
FDBD00977
43 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.9018 0.9317 -0.6541 S.O2 1 UNK 0.0001
2 F 6.4013 -3.7222 0.1278 F 1 UNK -0.2055
3 F1 -3.7862 -2.2514 2.0527 F 1 UNK -0.1659
4 F2 -5.7148 -1.4582 1.4377 F 1 UNK -0.1659
5 F3 -4.6509 -2.8540 0.1439 F 1 UNK -0.1659
6 O 2.0920 3.6428 0.4784 O.3 1 UNK -0.3780
7 O1 3.7389 2.0193 -1.1262 O.2 1 UNK -0.1693
8 O2 1.7501 0.5027 -1.4266 O.2 1 UNK -0.1693
9 O3 -0.1255 3.0255 -0.7792 O.2 1 UNK -0.2723
10 N -0.6862 1.2873 0.6856 N.am 1 UNK -0.2831
11 N1 -6.6067 -0.8544 -1.8183 N.1 1 UNK -0.1909
12 C 1.3938 2.5236 1.0242 C.3 1 UNK 0.1583
13 C1 2.3391 1.3195 0.9775 C.3 1 UNK 0.1078
14 C2 1.0476 2.8679 2.4767 C.3 1 UNK -0.0259
15 C3 0.1103 2.3173 0.1976 C.2 1 UNK 0.2503
16 C4 3.9545 -0.4682 -0.4185 C.ar 1 UNK 0.0885
17 C5 -1.9244 0.8334 0.1710 C.ar 1 UNK 0.0341
18 C6 3.4116 -1.7400 -0.4793 C.ar 1 UNK -0.0342
19 C7 5.3027 -0.2673 -0.1776 C.ar 1 UNK -0.0342
20 C8 -2.5755 -0.2156 0.7981 C.ar 1 UNK -0.0276
21 C9 4.2423 -2.8451 -0.2936 C.ar 1 UNK -0.0247
22 C10 6.1335 -1.3721 0.0081 C.ar 1 UNK -0.0247
23 C11 -2.4574 1.4483 -0.9496 C.ar 1 UNK -0.0392
24 C12 -3.7951 -0.6627 0.2899 C.ar 1 UNK 0.0739
25 C13 5.6033 -2.6610 -0.0498 C.ar 1 UNK 0.1235
26 C14 -4.3458 -0.0543 -0.8380 C.ar 1 UNK 0.0635
27 C15 -3.6771 1.0012 -1.4577 C.ar 1 UNK -0.0421
28 C16 -4.4827 -1.7977 0.9790 C.3 1 UNK 0.4187
29 C17 -5.5947 -0.4963 -1.3796 C.1 1 UNK 0.0997
30 H 2.9064 3.7934 0.9834 H 1 UNK 0.2109
31 H1 -0.3493 0.8184 1.4830 H 1 UNK 0.1549
32 H2 3.1912 1.5332 1.5884 H 1 UNK 0.0538
33 H3 1.7898 0.4725 1.3321 H 1 UNK 0.0538
34 H4 1.9497 3.0075 3.0349 H 1 UNK 0.0263
35 H5 0.4816 2.0686 2.9076 H 1 UNK 0.0263
36 H6 0.4697 3.7681 2.5019 H 1 UNK 0.0263
37 H7 2.4038 -1.8692 -0.6600 H 1 UNK 0.0637
38 H8 5.6887 0.6889 -0.1359 H 1 UNK 0.0637
39 H9 -2.1629 -0.6617 1.6323 H 1 UNK 0.0642
40 H10 3.8500 -3.7987 -0.3366 H 1 UNK 0.0647
41 H11 7.1405 -1.2360 0.1883 H 1 UNK 0.0647
42 H12 -1.9577 2.2287 -1.4037 H 1 UNK 0.0636
43 H13 -4.0847 1.4514 -2.2921 H 1 UNK 0.0631
@<TRIPOS>BOND
1 1 7 2
2 1 8 2
3 1 13 1
4 1 16 1
5 2 25 1
6 3 28 1
7 4 28 1
8 5 28 1
9 6 12 1
10 9 15 2
11 10 15 am
12 10 17 1
13 11 29 3
14 12 13 1
15 12 14 1
16 12 15 1
17 16 18 ar
18 16 19 ar
19 17 20 ar
20 17 23 ar
21 18 21 ar
22 19 22 ar
23 20 24 ar
24 21 25 ar
25 22 25 ar
26 23 27 ar
27 24 26 ar
28 24 28 1
29 26 27 ar
30 26 29 1
31 6 30 1
32 10 31 1
33 13 32 1
34 13 33 1
35 14 34 1
36 14 35 1
37 14 36 1
38 18 37 1
39 19 38 1
40 20 39 1
41 21 40 1
42 22 41 1
43 23 42 1
44 27 43 1
@<TRIPOS>MOLECULE
FDBD00978
47 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.7075 -1.1417 -0.8490 S.O 1 UNK 0.1407
2 O -4.0107 -0.5597 -0.7901 O.3 1 UNK -0.4915
3 O1 -7.6703 2.5194 -0.3245 O.3 1 UNK -0.3829
4 O2 1.9469 -2.6323 -0.7108 O.2 1 UNK -0.2447
5 N 4.4705 -0.7188 -0.8340 N.4 1 UNK -0.2291
6 N1 3.2805 0.8601 0.1816 N.4 1 UNK -0.2291
7 N2 -0.8221 -2.4294 1.1122 N.3 1 UNK -0.2585
8 C 0.6889 -0.6330 0.5660 C.3 1 UNK 0.0775
9 C1 -0.6858 -1.2332 0.5043 C.3 1 UNK 0.0604
10 C2 -1.7052 -0.5614 -0.1431 C.3 1 UNK 0.0134
11 C3 -2.9591 -1.1619 -0.1689 C.3 1 UNK 0.1266
12 C4 3.2275 -0.2778 -0.4740 C.3 1 UNK 0.3479
13 C5 5.3867 0.1951 -0.3804 C.3 1 UNK 0.1735
14 C6 -5.1495 -0.2537 0.0126 C.3 1 UNK 0.0917
15 C7 -5.8459 0.9663 -0.5675 C.3 1 UNK 0.0049
16 C8 4.6193 1.1708 0.2498 C.3 1 UNK 0.1735
17 C9 -1.4802 0.7595 -0.7980 C.3 1 UNK -0.0345
18 C10 -3.1457 -2.3954 0.4452 C.3 1 UNK -0.0015
19 C11 -7.0669 1.3659 0.2460 C.3 1 UNK 0.0504
20 C12 6.7784 0.2504 -0.4646 C.3 1 UNK -0.0110
21 C13 -2.0551 -2.9822 1.0666 C.3 1 UNK 0.0314
22 C14 5.2615 2.2745 0.8362 C.3 1 UNK -0.0110
23 C15 7.4012 1.3558 0.1246 C.3 1 UNK -0.0575
24 C16 6.6580 2.3508 0.7637 C.3 1 UNK -0.0575
25 C17 -8.8304 2.9120 0.3963 C.3 1 UNK 0.0364
26 H 4.6718 -1.5449 -1.3302 H 1 UNK 0.3120
27 H1 2.5261 1.3778 0.5450 H 1 UNK 0.3120
28 H2 0.6021 0.4335 0.5653 H 1 UNK 0.0471
29 H3 1.1640 -0.9782 1.4605 H 1 UNK 0.0471
30 H4 -4.8375 -0.0467 1.0149 H 1 UNK 0.0697
31 H5 -5.8220 -1.0859 0.0207 H 1 UNK 0.0697
32 H6 -6.1546 0.7448 -1.5678 H 1 UNK 0.0320
33 H7 -5.1541 1.7823 -0.5477 H 1 UNK 0.0320
34 H8 -0.4589 1.0517 -0.6699 H 1 UNK 0.0279
35 H9 -2.1195 1.4923 -0.3518 H 1 UNK 0.0279
36 H10 -1.7008 0.6821 -1.8421 H 1 UNK 0.0279
37 H11 -4.0675 -2.8593 0.4384 H 1 UNK 0.0669
38 H12 -7.7715 0.5607 0.2476 H 1 UNK 0.0561
39 H13 -6.7663 1.5846 1.2493 H 1 UNK 0.0561
40 H14 7.3217 -0.4881 -0.9384 H 1 UNK 0.0661
41 H15 -2.1924 -3.8977 1.5228 H 1 UNK 0.0831
42 H16 4.7165 3.0121 1.3095 H 1 UNK 0.0661
43 H17 8.4292 1.4376 0.0863 H 1 UNK 0.0619
44 H18 7.1456 3.1547 1.1891 H 1 UNK 0.0619
45 H19 -9.2569 3.7807 -0.0601 H 1 UNK 0.0523
46 H20 -8.5631 3.1355 1.4080 H 1 UNK 0.0523
47 H21 -9.5447 2.1154 0.3838 H 1 UNK 0.0523
@<TRIPOS>BOND
1 1 4 2
2 1 8 1
3 1 12 1
4 2 11 1
5 2 14 1
6 3 19 1
7 3 25 1
8 5 12 1
9 5 13 1
10 6 12 1
11 6 16 1
12 7 9 1
13 7 21 1
14 8 9 1
15 9 10 1
16 10 11 1
17 10 17 1
18 11 18 1
19 13 16 1
20 13 20 1
21 14 15 1
22 15 19 1
23 16 22 1
24 18 21 1
25 20 23 1
26 22 24 1
27 23 24 1
28 5 26 1
29 6 27 1
30 8 28 1
31 8 29 1
32 14 30 1
33 14 31 1
34 15 32 1
35 15 33 1
36 17 34 1
37 17 35 1
38 17 36 1
39 18 37 1
40 19 38 1
41 19 39 1
42 20 40 1
43 21 41 1
44 22 42 1
45 23 43 1
46 24 44 1
47 25 45 1
48 25 46 1
49 25 47 1
@<TRIPOS>MOLECULE
FDBD00979
71 74 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.7394 -1.3013 0.2361 O.3 1 UNK -0.4188
2 O1 1.5913 2.6185 -0.6587 O.3 1 UNK -0.3914
3 O2 -3.5425 -0.2561 -2.2679 O.2 1 UNK -0.2895
4 O3 -4.5698 1.2754 -0.2185 O.3 1 UNK -0.4568
5 O4 -2.8303 -2.6329 1.6228 O.3 1 UNK -0.4340
6 O5 7.0286 -0.2805 2.6895 O.2 1 UNK -0.2879
7 O6 -3.5619 -2.4689 -0.5569 O.2 1 UNK -0.2028
8 O7 -4.2912 2.9934 1.2964 O.2 1 UNK -0.2509
9 C -0.2693 0.1683 -1.0783 C.3 1 UNK 0.0205
10 C1 0.7999 -0.9418 -1.1840 C.3 1 UNK -0.0281
11 C2 2.2343 -0.4047 -1.2986 C.3 1 UNK -0.0310
12 C3 2.5582 0.4451 -0.0194 C.3 1 UNK 0.0007
13 C4 -1.5481 -0.7132 -1.0473 C.3 1 UNK 0.1830
14 C5 0.0282 0.9769 0.2004 C.3 1 UNK -0.0168
15 C6 0.2608 -1.8486 -2.2872 C.3 1 UNK -0.0453
16 C7 1.4694 1.5320 0.2483 C.3 1 UNK 0.0600
17 C8 4.0571 0.9456 0.0006 C.3 1 UNK 0.0131
18 C9 -1.2684 -1.8247 -2.0844 C.3 1 UNK -0.0047
19 C10 3.2315 -1.5659 -1.4626 C.3 1 UNK -0.0458
20 C11 -0.3107 1.1004 -2.3211 C.3 1 UNK -0.0551
21 C12 4.6793 -1.0918 -1.4507 C.3 1 UNK -0.0302
22 C13 4.9515 -0.2813 -0.2096 C.2 1 UNK -0.0559
23 C14 -2.8243 0.0279 -1.3104 C.2 1 UNK 0.2143
24 C15 4.3906 1.9779 -1.1000 C.3 1 UNK -0.0520
25 C16 4.3611 1.6267 1.3272 C.2 1 UNK -0.0701
26 C17 5.8996 -0.6708 0.6570 C.2 1 UNK -0.0149
27 C18 -3.1699 1.1346 -0.3368 C.3 1 UNK 0.1542
28 C19 5.3024 1.2430 2.1951 C.2 1 UNK -0.0180
29 C20 6.1495 0.0705 1.9100 C.2 1 UNK 0.1787
30 C21 -2.7900 -2.1667 0.3434 C.2 1 UNK 0.5111
31 C22 -5.0114 2.2530 0.6410 C.2 1 UNK 0.3072
32 C23 -3.8828 -3.5595 1.9101 C.3 1 UNK 0.0931
33 C24 -6.5220 2.2736 0.6519 C.3 1 UNK 0.0421
34 C25 -3.7886 -3.9783 3.3618 C.3 1 UNK -0.0305
35 C26 -7.0726 3.3241 1.6005 C.3 1 UNK -0.0552
36 H 2.4965 2.9658 -0.6274 H 1 UNK 0.2098
37 H1 0.9358 -1.5205 -0.2943 H 1 UNK 0.0310
38 H2 2.3225 0.2175 -2.1646 H 1 UNK 0.0308
39 H3 2.4974 -0.1942 0.8365 H 1 UNK 0.0340
40 H4 -0.1192 0.3400 1.0475 H 1 UNK 0.0297
41 H5 -0.6360 1.8158 0.2077 H 1 UNK 0.0297
42 H6 0.6420 -2.8427 -2.1812 H 1 UNK 0.0270
43 H7 0.5495 -1.5211 -3.2641 H 1 UNK 0.0270
44 H8 1.6469 1.8765 1.2457 H 1 UNK 0.0596
45 H9 -1.7617 -1.6032 -3.0077 H 1 UNK 0.0308
46 H10 -1.6321 -2.7730 -1.7476 H 1 UNK 0.0308
47 H11 3.0379 -2.0566 -2.3935 H 1 UNK 0.0271
48 H12 3.0983 -2.2307 -0.6348 H 1 UNK 0.0271
49 H13 -0.5181 0.5198 -3.1956 H 1 UNK 0.0237
50 H14 0.6351 1.5881 -2.4328 H 1 UNK 0.0237
51 H15 -1.0776 1.8351 -2.1905 H 1 UNK 0.0237
52 H16 4.8602 -0.4869 -2.3146 H 1 UNK 0.0310
53 H17 5.3259 -1.9443 -1.4597 H 1 UNK 0.0310
54 H18 4.1946 1.5505 -2.0611 H 1 UNK 0.0241
55 H19 5.4237 2.2485 -1.0340 H 1 UNK 0.0241
56 H20 3.7844 2.8495 -0.9669 H 1 UNK 0.0241
57 H21 3.7942 2.4521 1.5770 H 1 UNK 0.0582
58 H22 6.4663 -1.5064 0.4432 H 1 UNK 0.0655
59 H23 -2.7581 0.8999 0.6225 H 1 UNK 0.0780
60 H24 -2.7611 2.0538 -0.7012 H 1 UNK 0.0780
61 H25 5.4372 1.7714 3.0713 H 1 UNK 0.0653
62 H26 -3.7848 -4.4198 1.2815 H 1 UNK 0.0696
63 H27 -4.8306 -3.0976 1.7281 H 1 UNK 0.0696
64 H28 -6.8779 1.3120 0.9579 H 1 UNK 0.0375
65 H29 -6.8552 2.5148 -0.3359 H 1 UNK 0.0375
66 H30 -2.8395 -4.4396 3.5391 H 1 UNK 0.0262
67 H31 -4.5704 -4.6743 3.5837 H 1 UNK 0.0262
68 H32 -3.8893 -3.1171 3.9887 H 1 UNK 0.0262
69 H33 -6.7534 3.1061 2.5982 H 1 UNK 0.0235
70 H34 -8.1418 3.3173 1.5585 H 1 UNK 0.0235
71 H35 -6.7105 4.2891 1.3130 H 1 UNK 0.0235
@<TRIPOS>BOND
1 1 13 1
2 1 30 1
3 2 16 1
4 3 23 2
5 4 27 1
6 4 31 1
7 5 30 1
8 5 32 1
9 6 29 2
10 7 30 2
11 8 31 2
12 9 10 1
13 9 13 1
14 9 14 1
15 9 20 1
16 10 11 1
17 10 15 1
18 11 12 1
19 11 19 1
20 12 16 1
21 12 17 1
22 13 18 1
23 13 23 1
24 14 16 1
25 15 18 1
26 17 22 1
27 17 24 1
28 17 25 1
29 19 21 1
30 21 22 1
31 22 26 2
32 23 27 1
33 25 28 2
34 26 29 1
35 28 29 1
36 31 33 1
37 32 34 1
38 33 35 1
39 2 36 1
40 10 37 1
41 11 38 1
42 12 39 1
43 14 40 1
44 14 41 1
45 15 42 1
46 15 43 1
47 16 44 1
48 18 45 1
49 18 46 1
50 19 47 1
51 19 48 1
52 20 49 1
53 20 50 1
54 20 51 1
55 21 52 1
56 21 53 1
57 24 54 1
58 24 55 1
59 24 56 1
60 25 57 1
61 26 58 1
62 27 59 1
63 27 60 1
64 28 61 1
65 32 62 1
66 32 63 1
67 33 64 1
68 33 65 1
69 34 66 1
70 34 67 1
71 34 68 1
72 35 69 1
73 35 70 1
74 35 71 1
@<TRIPOS>MOLECULE
FDBD00980
33 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -5.6942 -1.7337 -0.2347 Cl 1 UNK -0.0835
2 N 2.9430 -0.6459 0.2452 N.pl3 1 UNK -0.1076
3 N1 -0.7748 1.4903 0.4461 N.pl3 1 UNK -0.2432
4 N2 0.9263 0.0739 -0.4476 N.pl3 1 UNK -0.0032
5 N3 2.7477 0.3081 -1.9425 N.pl3 1 UNK -0.2860
6 N4 1.3774 2.2209 0.4985 N.pl3 1 UNK -0.2883
7 C 4.3672 -0.8604 0.0258 C.3 1 UNK 0.1098
8 C1 5.1284 0.3768 0.4788 C.3 1 UNK -0.0281
9 C2 4.8033 -2.1018 0.7897 C.3 1 UNK -0.0281
10 C3 -1.9474 0.7221 0.2830 C.ar 1 UNK 0.1001
11 C4 2.2703 -0.0933 -0.7137 C.cat 1 UNK 0.4251
12 C5 -3.1753 1.3558 0.0961 C.ar 1 UNK -0.0218
13 C6 -1.8769 -0.6703 0.3096 C.ar 1 UNK -0.0218
14 C7 0.5393 1.1882 0.1183 C.cat 1 UNK 0.3944
15 C8 -4.3342 0.5963 -0.0640 C.ar 1 UNK -0.0401
16 C9 -3.0357 -1.4301 0.1492 C.ar 1 UNK -0.0401
17 C10 -4.2645 -0.7967 -0.0377 C.ar 1 UNK 0.0412
18 H -0.9097 2.3757 0.8549 H 1 UNK 0.2648
19 H1 3.7021 0.2005 -2.1589 H 1 UNK 0.2548
20 H2 2.1344 0.7025 -2.6040 H 1 UNK 0.2548
21 H3 1.0037 3.0284 0.9198 H 1 UNK 0.2547
22 H4 2.3476 2.1484 0.3478 H 1 UNK 0.2547
23 H5 4.5754 -1.0180 -1.0118 H 1 UNK 0.0724
24 H6 4.9351 0.5546 1.5161 H 1 UNK 0.0264
25 H7 4.8082 1.2221 -0.0937 H 1 UNK 0.0264
26 H8 6.1772 0.2237 0.3326 H 1 UNK 0.0264
27 H9 4.6044 -1.9672 1.8324 H 1 UNK 0.0264
28 H10 5.8514 -2.2603 0.6441 H 1 UNK 0.0264
29 H11 4.2608 -2.9510 0.4299 H 1 UNK 0.0264
30 H12 -3.2266 2.3863 0.0762 H 1 UNK 0.0652
31 H13 -0.9677 -1.1385 0.4479 H 1 UNK 0.0652
32 H14 -5.2433 1.0649 -0.2019 H 1 UNK 0.0633
33 H15 -2.9840 -2.4606 0.1688 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 17 1
2 2 7 1
3 2 11 2
4 3 10 1
5 3 14 1
6 4 11 1
7 4 14 2
8 5 11 1
9 6 14 1
10 7 8 1
11 7 9 1
12 10 12 ar
13 10 13 ar
14 12 15 ar
15 13 16 ar
16 15 17 ar
17 16 17 ar
18 3 18 1
19 5 19 1
20 5 20 1
21 6 21 1
22 6 22 1
23 7 23 1
24 8 24 1
25 8 25 1
26 8 26 1
27 9 27 1
28 9 28 1
29 9 29 1
30 12 30 1
31 13 31 1
32 15 32 1
33 16 33 1
@<TRIPOS>MOLECULE
FDBD00981
45 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -5.0292 1.0875 0.1775 S.3 1 UNK -0.0542
2 O 1.6198 1.7558 -0.9119 O.3 1 UNK -0.4916
3 O1 -5.2929 -2.6972 -0.5309 O.2 1 UNK -0.2741
4 O2 -7.5995 1.0998 0.7308 O.2 1 UNK -0.2625
5 N -6.6189 -0.9104 0.0998 N.am 1 UNK -0.2463
6 N1 4.4515 0.5301 -1.1303 N.ar 1 UNK -0.2595
7 C -4.3099 -0.4957 -0.3561 C.3 1 UNK 0.0945
8 C1 -3.1474 -0.8907 0.5373 C.3 1 UNK -0.0069
9 C2 -1.8742 -0.1835 0.1499 C.ar 1 UNK -0.0456
10 C3 -5.4333 -1.5050 -0.2798 C.2 1 UNK 0.2336
11 C4 -1.5711 1.0398 0.7289 C.ar 1 UNK -0.0551
12 C5 -1.0255 -0.7677 -0.7786 C.ar 1 UNK -0.0551
13 C6 3.7380 2.6209 -0.1395 C.3 1 UNK 0.0239
14 C7 0.4699 1.1177 -0.5615 C.ar 1 UNK 0.1205
15 C8 2.2291 2.5854 0.0762 C.3 1 UNK 0.0950
16 C9 -0.3924 1.6941 0.3711 C.ar 1 UNK -0.0197
17 C10 0.1533 -0.1133 -1.1363 C.ar 1 UNK -0.0197
18 C11 4.3697 1.2569 -0.0022 C.ar 1 UNK 0.0445
19 C12 -6.6386 0.4300 0.3827 C.2 1 UNK 0.2789
20 C13 5.4961 -1.2021 0.1936 C.ar 1 UNK -0.0295
21 C14 4.8107 0.8528 1.2386 C.ar 1 UNK -0.0400
22 C15 6.1087 -2.5560 0.2591 C.3 1 UNK -0.0291
23 C16 5.3870 -0.4093 1.3306 C.ar 1 UNK -0.0555
24 C17 5.0174 -0.6911 -1.0019 C.ar 1 UNK 0.0310
25 C18 5.0818 -3.6488 0.5527 C.3 1 UNK -0.0612
26 H -7.4433 -1.4444 0.1668 H 1 UNK 0.1583
27 H1 -3.9133 -0.4348 -1.3480 H 1 UNK 0.0515
28 H2 -2.9941 -1.9467 0.4585 H 1 UNK 0.0329
29 H3 -3.3903 -0.6095 1.5407 H 1 UNK 0.0329
30 H4 -2.2122 1.4623 1.4185 H 1 UNK 0.0621
31 H5 -1.2640 -1.6785 -1.2011 H 1 UNK 0.0621
32 H6 4.1737 3.2762 0.5855 H 1 UNK 0.0361
33 H7 3.9176 2.9654 -1.1365 H 1 UNK 0.0361
34 H8 2.0183 2.1928 1.0490 H 1 UNK 0.0700
35 H9 1.8369 3.5777 -0.0044 H 1 UNK 0.0700
36 H10 -0.1583 2.6048 0.7964 H 1 UNK 0.0654
37 H11 0.7913 -0.5399 -1.8263 H 1 UNK 0.0654
38 H12 4.7172 1.4620 2.0663 H 1 UNK 0.0636
39 H13 6.8469 -2.5616 1.0337 H 1 UNK 0.0311
40 H14 6.5408 -2.7642 -0.6974 H 1 UNK 0.0311
41 H15 5.7323 -0.7562 2.2391 H 1 UNK 0.0621
42 H16 5.0977 -1.2788 -1.8464 H 1 UNK 0.0832
43 H17 4.6308 -3.4676 1.5059 H 1 UNK 0.0233
44 H18 5.5683 -4.6017 0.5637 H 1 UNK 0.0233
45 H19 4.3272 -3.6423 -0.2059 H 1 UNK 0.0233
@<TRIPOS>BOND
1 1 7 1
2 1 19 1
3 2 14 1
4 2 15 1
5 3 10 2
6 4 19 2
7 5 10 am
8 5 19 am
9 6 18 ar
10 6 24 ar
11 7 8 1
12 7 10 1
13 8 9 1
14 9 11 ar
15 9 12 ar
16 11 16 ar
17 12 17 ar
18 13 15 1
19 13 18 1
20 14 16 ar
21 14 17 ar
22 18 21 ar
23 20 22 1
24 20 23 ar
25 20 24 ar
26 21 23 ar
27 22 25 1
28 5 26 1
29 7 27 1
30 8 28 1
31 8 29 1
32 11 30 1
33 12 31 1
34 13 32 1
35 13 33 1
36 15 34 1
37 15 35 1
38 16 36 1
39 17 37 1
40 21 38 1
41 22 39 1
42 22 40 1
43 23 41 1
44 24 42 1
45 25 43 1
46 25 44 1
47 25 45 1
@<TRIPOS>MOLECULE
FDBD00982
22 22 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 5.3723 -0.1946 0.6321 Cl 1 UNK -0.0835
2 S -0.5692 1.1839 -0.9145 S.3 1 UNK -0.1067
3 P -3.2198 0.7053 0.0589 P.3 1 UNK 0.1287
4 P1 -0.9051 -1.4961 0.1099 P.3 1 UNK 0.1287
5 O -3.9836 0.0053 1.3009 O.3 1 UNK -0.3565
6 O1 -3.2365 2.2713 0.4629 O.3 1 UNK -0.3565
7 O2 -1.8212 -2.3184 1.1594 O.3 1 UNK -0.3565
8 O3 -1.5019 -1.9533 -1.3217 O.3 1 UNK -0.3565
9 O4 -3.7903 0.3798 -1.2897 O.2 1 UNK -0.4592
10 O5 0.5704 -1.6978 0.2866 O.2 1 UNK -0.4592
11 C -1.5009 0.1965 0.3146 C.3 1 UNK 0.1162
12 C1 1.1172 0.7920 -0.4753 C.ar 1 UNK 0.0091
13 C2 1.5889 1.0907 0.8008 C.ar 1 UNK -0.0469
14 C3 1.9548 0.1887 -1.4104 C.ar 1 UNK -0.0469
15 C4 2.9058 0.7842 1.1436 C.ar 1 UNK -0.0423
16 C5 3.2717 -0.1177 -1.0675 C.ar 1 UNK -0.0423
17 C6 3.7473 0.1802 0.2095 C.ar 1 UNK 0.0410
18 H -1.3749 0.3298 1.3688 H 1 UNK 0.0571
19 H1 0.9655 1.5378 1.4911 H 1 UNK 0.0629
20 H2 1.6019 -0.0311 -2.3549 H 1 UNK 0.0629
21 H3 3.2575 1.0044 2.0885 H 1 UNK 0.0632
22 H4 3.8942 -0.5648 -1.7586 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 17 1
2 2 11 1
3 2 12 1
4 3 5 1
5 3 6 1
6 3 9 2
7 3 11 1
8 4 7 1
9 4 8 1
10 4 10 2
11 4 11 1
12 12 13 ar
13 12 14 ar
14 13 15 ar
15 14 16 ar
16 15 17 ar
17 16 17 ar
18 11 18 1
19 13 19 1
20 14 20 1
21 15 21 1
22 16 22 1
@<TRIPOS>MOLECULE
FDBD00983
152 157 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -9.9955 1.8366 -0.0738 C.ar 1 UNK 0.0493
2 C1 -8.6289 1.2931 -0.5159 C.3 1 UNK 0.0145
3 H -8.2777 0.8382 0.3866 H 1 UNK 0.0909
4 N -7.5220 2.2597 -0.7245 N.4 1 UNK 0.2472
5 C2 -7.9796 3.6519 -0.8830 C.3 1 UNK -0.0257
6 H1 -7.1175 4.2856 -0.8752 H 1 UNK 0.0818
7 H2 -8.5145 3.7366 -1.8058 H 1 UNK 0.0818
8 C3 -8.9017 4.0909 0.2673 C.3 1 UNK 0.0135
9 H3 -9.1931 5.1126 0.1405 H 1 UNK 0.0365
10 H4 -8.3872 3.9975 1.2008 H 1 UNK 0.0365
11 C4 -6.7509 1.9791 -1.9486 C.3 1 UNK -0.0407
12 H5 -7.3841 2.0948 -2.8034 H 1 UNK 0.0778
13 H6 -5.9302 2.6622 -2.0176 H 1 UNK 0.0778
14 H7 -6.3786 0.9766 -1.9136 H 1 UNK 0.0778
15 C5 -6.6313 2.1224 0.4436 C.3 1 UNK -0.0266
16 H8 -7.1401 2.5481 1.2831 H 1 UNK 0.0816
17 H9 -6.4170 1.0840 0.5876 H 1 UNK 0.0816
18 C6 -5.2969 2.8809 0.2834 C.3 1 UNK 0.0219
19 H10 -5.3025 3.4150 -0.6438 H 1 UNK 0.0350
20 H11 -5.1796 3.5690 1.0943 H 1 UNK 0.0350
21 C7 -4.1253 1.8797 0.2879 C.3 1 UNK 0.0973
22 H12 -4.0989 1.3653 1.2258 H 1 UNK 0.0699
23 H13 -4.2580 1.1716 -0.5033 H 1 UNK 0.0699
24 O -2.8915 2.5872 0.0950 O.3 1 UNK -0.4644
25 C8 -1.8242 1.7811 0.1476 C.2 1 UNK 0.3076
26 O1 -1.8903 0.5765 0.3389 O.2 1 UNK -0.2508
27 C9 -0.5092 2.4857 -0.0478 C.3 1 UNK 0.0550
28 H14 -0.5014 2.8604 -1.0500 H 1 UNK 0.0383
29 H15 -0.4325 3.2657 0.6806 H 1 UNK 0.0383
30 C10 0.7191 1.5606 0.0974 C.3 1 UNK 0.0550
31 H16 0.5777 0.9454 0.9614 H 1 UNK 0.0383
32 H17 0.8098 0.9611 -0.7842 H 1 UNK 0.0383
33 C11 1.9844 2.3545 0.2824 C.2 1 UNK 0.3076
34 O2 1.9627 3.5717 0.3905 O.2 1 UNK -0.2508
35 O3 3.1112 1.6324 0.3158 O.3 1 UNK -0.4644
36 C12 4.2694 2.4642 0.4845 C.3 1 UNK 0.0973
37 H18 4.3192 3.1419 -0.3420 H 1 UNK 0.0699
38 H19 4.1837 2.9963 1.4089 H 1 UNK 0.0699
39 C13 5.5652 1.6308 0.5049 C.3 1 UNK 0.0219
40 H20 5.7494 1.2614 1.4921 H 1 UNK 0.0350
41 H21 5.4705 0.7991 -0.1615 H 1 UNK 0.0350
42 C14 6.7324 2.5339 0.0496 C.3 1 UNK -0.0266
43 H22 6.3156 3.4885 -0.1950 H 1 UNK 0.0816
44 H23 7.4444 2.5948 0.8460 H 1 UNK 0.0816
45 N1 7.4223 2.0382 -1.1575 N.4 1 UNK 0.2472
46 C15 8.1330 3.1545 -1.8033 C.3 1 UNK -0.0257
47 H24 8.6445 2.7756 -2.6634 H 1 UNK 0.0818
48 H25 7.4226 3.9039 -2.0837 H 1 UNK 0.0818
49 C16 9.1739 3.7801 -0.8569 C.3 1 UNK 0.0135
50 H26 8.6834 4.1888 0.0017 H 1 UNK 0.0365
51 H27 9.6981 4.5617 -1.3660 H 1 UNK 0.0365
52 C17 10.1585 2.7023 -0.4238 C.ar 1 UNK -0.0266
53 C18 11.4577 3.0748 -0.0749 C.ar 1 UNK -0.0122
54 H28 11.7313 4.0694 -0.1057 H 1 UNK 0.0658
55 C19 12.3907 2.1103 0.3158 C.ar 1 UNK 0.1655
56 O4 13.7062 2.4709 0.6210 O.3 1 UNK -0.4913
57 C20 13.9897 3.8735 0.5407 C.3 1 UNK 0.0790
58 H29 13.8028 4.2187 -0.4547 H 1 UNK 0.0660
59 H30 13.3621 4.4040 1.2259 H 1 UNK 0.0660
60 H31 15.0158 4.0449 0.7909 H 1 UNK 0.0660
61 C21 11.9983 0.7698 0.3958 C.ar 1 UNK 0.2040
62 O5 12.9012 -0.2059 0.8176 O.3 1 UNK -0.4885
63 C22 13.5391 0.1127 2.0591 C.3 1 UNK 0.0791
64 H32 14.0801 1.0302 1.9570 H 1 UNK 0.0660
65 H33 12.7983 0.2187 2.8238 H 1 UNK 0.0660
66 H34 14.2156 -0.6727 2.3243 H 1 UNK 0.0660
67 C23 10.6936 0.3975 0.0473 C.ar 1 UNK 0.1739
68 O6 10.3064 -0.9384 0.1311 O.3 1 UNK -0.4908
69 C24 11.1502 -1.7995 -0.6415 C.3 1 UNK 0.0790
70 H35 11.1114 -1.5077 -1.6702 H 1 UNK 0.0660
71 H36 12.1570 -1.7240 -0.2871 H 1 UNK 0.0660
72 H37 10.8128 -2.8103 -0.5445 H 1 UNK 0.0660
73 C25 9.7715 1.3594 -0.3776 C.ar 1 UNK 0.0493
74 C26 8.3511 0.9432 -0.7871 C.3 1 UNK 0.0145
75 H38 7.9034 0.5943 0.1199 H 1 UNK 0.0909
76 C27 8.3626 -0.2471 -1.7704 C.3 1 UNK 0.0203
77 H39 7.8870 0.0207 -2.6907 H 1 UNK 0.0372
78 H40 9.3710 -0.5330 -1.9856 H 1 UNK 0.0372
79 C28 7.6252 -1.4032 -1.1024 C.ar 1 UNK -0.0346
80 C29 8.1987 -2.6752 -1.0573 C.ar 1 UNK -0.0127
81 H41 9.0987 -2.8503 -1.5310 H 1 UNK 0.0658
82 C30 7.5590 -3.7124 -0.3733 C.ar 1 UNK 0.1654
83 O7 8.1842 -4.9538 -0.2785 O.3 1 UNK -0.4913
84 C31 8.3386 -5.3819 1.0793 C.3 1 UNK 0.0790
85 H42 8.9332 -4.6698 1.6124 H 1 UNK 0.0660
86 H43 7.3762 -5.4594 1.5405 H 1 UNK 0.0660
87 H44 8.8217 -6.3364 1.0996 H 1 UNK 0.0660
88 C32 6.3020 -3.4954 0.2067 C.ar 1 UNK 0.2035
89 O8 5.6204 -4.5389 0.8310 O.3 1 UNK -0.4885
90 C33 5.4094 -5.6507 -0.0461 C.3 1 UNK 0.0791
91 H45 4.8317 -5.3350 -0.8896 H 1 UNK 0.0660
92 H46 6.3542 -6.0252 -0.3809 H 1 UNK 0.0660
93 H47 4.8847 -6.4229 0.4767 H 1 UNK 0.0660
94 C34 5.7237 -2.2220 0.1567 C.ar 1 UNK 0.1654
95 O9 4.4978 -1.9710 0.7696 O.3 1 UNK -0.4913
96 C35 4.4865 -2.3443 2.1519 C.3 1 UNK 0.0790
97 H48 4.6897 -3.3911 2.2403 H 1 UNK 0.0660
98 H49 5.2359 -1.7899 2.6772 H 1 UNK 0.0660
99 H50 3.5255 -2.1308 2.5711 H 1 UNK 0.0660
100 C36 6.3742 -1.1886 -0.5196 C.ar 1 UNK -0.0127
101 H51 5.9282 -0.2606 -0.5894 H 1 UNK 0.0658
102 C37 6.4131 1.6111 -2.1427 C.3 1 UNK -0.0407
103 H52 5.7558 2.4278 -2.3569 H 1 UNK 0.0778
104 H53 6.9020 1.3013 -3.0427 H 1 UNK 0.0778
105 H54 5.8488 0.7941 -1.7439 H 1 UNK 0.0778
106 C38 -8.7180 0.1459 -1.5434 C.3 1 UNK 0.0203
107 H55 -9.7254 -0.2039 -1.6308 H 1 UNK 0.0372
108 H56 -8.3995 0.4912 -2.5048 H 1 UNK 0.0372
109 C39 -7.8019 -0.9726 -1.0629 C.ar 1 UNK -0.0346
110 C40 -6.4279 -0.8932 -1.2957 C.ar 1 UNK -0.0127
111 H57 -6.0440 -0.1036 -1.8382 H 1 UNK 0.0658
112 C41 -5.5692 -1.8774 -0.7980 C.ar 1 UNK 0.1654
113 O10 -4.1889 -1.7882 -0.9923 O.3 1 UNK -0.4913
114 C42 -3.7504 -0.6535 -1.7507 C.3 1 UNK 0.0790
115 H58 -4.1934 -0.6824 -2.7243 H 1 UNK 0.0660
116 H59 -4.0459 0.2453 -1.2510 H 1 UNK 0.0660
117 H60 -2.6846 -0.6764 -1.8429 H 1 UNK 0.0660
118 C43 -6.0971 -2.9640 -0.0942 C.ar 1 UNK 0.2035
119 O11 -5.2322 -3.9345 0.4080 O.3 1 UNK -0.4885
120 C44 -5.4107 -4.1590 1.8107 C.3 1 UNK 0.0791
121 H61 -5.2282 -3.2492 2.3436 H 1 UNK 0.0660
122 H62 -6.4129 -4.4854 1.9950 H 1 UNK 0.0660
123 H63 -4.7244 -4.9101 2.1419 H 1 UNK 0.0660
124 C45 -7.4798 -3.0766 0.0975 C.ar 1 UNK 0.1654
125 O12 -7.9997 -4.1890 0.7637 O.3 1 UNK -0.4913
126 C46 -9.4235 -4.1847 0.9294 C.3 1 UNK 0.0790
127 H64 -9.7141 -3.3247 1.4959 H 1 UNK 0.0660
128 H65 -9.8943 -4.1549 -0.0310 H 1 UNK 0.0660
129 H66 -9.7250 -5.0713 1.4470 H 1 UNK 0.0660
130 C47 -8.3276 -2.0734 -0.3841 C.ar 1 UNK -0.0127
131 H67 -9.3464 -2.1475 -0.2369 H 1 UNK 0.0658
132 C48 -11.1160 1.0009 0.0089 C.ar 1 UNK 0.1739
133 O13 -10.9741 -0.3710 -0.1966 O.3 1 UNK -0.4908
134 C49 -11.3980 -1.1343 0.9375 C.3 1 UNK 0.0790
135 H68 -10.8103 -0.8634 1.7896 H 1 UNK 0.0660
136 H69 -12.4298 -0.9332 1.1373 H 1 UNK 0.0660
137 H70 -11.2709 -2.1769 0.7334 H 1 UNK 0.0660
138 C50 -12.3760 1.5406 0.2997 C.ar 1 UNK 0.2040
139 O14 -13.5112 0.7315 0.2980 O.3 1 UNK -0.4885
140 C51 -13.6917 0.0429 -0.9449 C.3 1 UNK 0.0791
141 H71 -13.7941 0.7559 -1.7361 H 1 UNK 0.0660
142 H72 -12.8427 -0.5802 -1.1340 H 1 UNK 0.0660
143 H73 -14.5732 -0.5614 -0.8931 H 1 UNK 0.0660
144 C52 -12.5078 2.9001 0.5951 C.ar 1 UNK 0.1655
145 O15 -13.7705 3.4212 0.8870 O.3 1 UNK -0.4913
146 C53 -13.8115 4.8396 1.0925 C.3 1 UNK 0.0790
147 H74 -13.1769 5.0995 1.9138 H 1 UNK 0.0660
148 H75 -13.4727 5.3380 0.2084 H 1 UNK 0.0660
149 H76 -14.8155 5.1398 1.3086 H 1 UNK 0.0660
150 C54 -11.3747 3.7183 0.5914 C.ar 1 UNK -0.0122
151 H77 -11.4608 4.7176 0.8342 H 1 UNK 0.0658
152 C55 -10.1266 3.1874 0.2602 C.ar 1 UNK -0.0266
@<TRIPOS>BOND
1 1 152 ar
2 1 132 ar
3 152 150 ar
4 132 138 ar
5 150 144 ar
6 138 144 ar
7 2 1 1
8 2 106 1
9 4 2 1
10 15 4 1
11 4 11 1
12 8 152 1
13 4 5 1
14 5 8 1
15 18 15 1
16 21 18 1
17 24 21 1
18 25 24 1
19 27 25 1
20 30 27 1
21 33 30 1
22 35 33 1
23 36 35 1
24 39 36 1
25 42 39 1
26 45 42 1
27 45 102 1
28 106 109 1
29 109 130 ar
30 109 110 ar
31 130 124 ar
32 110 112 ar
33 124 118 ar
34 112 118 ar
35 132 133 1
36 138 139 1
37 144 145 1
38 133 134 1
39 139 140 1
40 145 146 1
41 118 119 1
42 112 113 1
43 124 125 1
44 125 126 1
45 119 120 1
46 113 114 1
47 25 26 2
48 33 34 2
49 73 52 ar
50 74 45 1
51 74 73 1
52 74 76 1
53 52 49 1
54 45 46 1
55 46 49 1
56 73 67 ar
57 67 61 ar
58 52 53 ar
59 61 55 ar
60 55 53 ar
61 67 68 1
62 61 62 1
63 55 56 1
64 68 69 1
65 62 63 1
66 56 57 1
67 76 79 1
68 79 100 ar
69 79 80 ar
70 100 94 ar
71 80 82 ar
72 94 88 ar
73 88 82 ar
74 88 89 1
75 82 83 1
76 94 95 1
77 83 84 1
78 89 90 1
79 95 96 1
80 150 151 1
81 2 3 1
82 8 10 1
83 8 9 1
84 5 7 1
85 5 6 1
86 106 108 1
87 106 107 1
88 15 17 1
89 15 16 1
90 18 20 1
91 18 19 1
92 21 23 1
93 21 22 1
94 27 29 1
95 27 28 1
96 30 32 1
97 30 31 1
98 36 38 1
99 36 37 1
100 39 41 1
101 39 40 1
102 42 44 1
103 42 43 1
104 130 131 1
105 110 111 1
106 134 137 1
107 134 136 1
108 134 135 1
109 140 143 1
110 140 142 1
111 140 141 1
112 146 149 1
113 146 148 1
114 146 147 1
115 11 14 1
116 11 13 1
117 11 12 1
118 126 129 1
119 126 128 1
120 126 127 1
121 120 123 1
122 120 122 1
123 120 121 1
124 114 117 1
125 114 116 1
126 114 115 1
127 74 75 1
128 49 51 1
129 49 50 1
130 46 48 1
131 46 47 1
132 102 105 1
133 102 104 1
134 102 103 1
135 53 54 1
136 69 72 1
137 69 71 1
138 69 70 1
139 63 66 1
140 63 65 1
141 63 64 1
142 57 60 1
143 57 59 1
144 57 58 1
145 76 78 1
146 76 77 1
147 100 101 1
148 80 81 1
149 84 87 1
150 84 86 1
151 84 85 1
152 90 93 1
153 90 92 1
154 90 91 1
155 96 99 1
156 96 98 1
157 96 97 1
@<TRIPOS>MOLECULE
FDBD00984
76 79 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.4196 1.7089 0.1113 O.3 1 UNK -0.3733
2 O1 -2.3639 4.4748 -0.1600 O.3 1 UNK -0.3842
3 O2 2.7777 0.6830 -0.8811 O.3 1 UNK -0.3688
4 O3 1.4985 -0.5016 1.2893 O.3 1 UNK -0.3772
5 N -2.5432 -2.9353 -0.2044 N.4 1 UNK 0.2318
6 N1 0.9029 2.7537 -0.4353 N.4 1 UNK 0.2305
7 C -2.5279 -0.7147 -0.0019 C.3 1 UNK 0.0361
8 C1 -1.6556 -1.0841 -1.0747 C.3 1 UNK 0.0123
9 C2 -3.0664 -1.8909 0.5207 C.3 1 UNK -0.0167
10 C3 -1.6864 -2.4752 -1.1763 C.3 1 UNK -0.0190
11 C4 -2.9096 0.5156 0.5733 C.3 1 UNK 0.0672
12 C5 -1.2191 3.7748 0.3357 C.3 1 UNK 0.1179
13 C6 -1.6928 2.5051 1.0397 C.3 1 UNK 0.0789
14 C7 -0.2797 3.5010 -0.8411 C.3 1 UNK -0.0048
15 C8 -3.9684 -1.9004 1.5907 C.3 1 UNK -0.0093
16 C9 -0.8409 -0.3603 -1.9706 C.3 1 UNK -0.0446
17 C10 -3.8107 0.5222 1.6439 C.3 1 UNK -0.0259
18 C11 -0.9433 -3.1812 -2.1293 C.3 1 UNK -0.0094
19 C12 -4.3312 -0.6693 2.1435 C.3 1 UNK -0.0456
20 C13 1.9547 2.8589 -1.4375 C.3 1 UNK -0.0096
21 C14 -0.0921 -1.0525 -2.9291 C.3 1 UNK -0.0524
22 C15 -0.1441 -2.4422 -3.0055 C.3 1 UNK -0.0480
23 C16 3.1696 2.0415 -1.0284 C.3 1 UNK 0.0879
24 C17 3.4830 -0.0692 0.0217 C.3 1 UNK 0.0850
25 C18 2.8391 -0.6607 1.1084 C.3 1 UNK 0.0844
26 C19 4.8564 -0.2406 -0.1530 C.3 1 UNK -0.0242
27 C20 3.5684 -1.4238 2.0204 C.3 1 UNK -0.0242
28 C21 5.5856 -1.0036 0.7589 C.3 1 UNK -0.0505
29 C22 4.9418 -1.5951 1.8455 C.3 1 UNK -0.0506
30 C23 0.9172 -1.1390 2.4251 C.3 1 UNK 0.0369
31 H -2.9729 4.6581 0.5724 H 1 UNK 0.2101
32 H1 -3.3048 -3.4498 -0.6466 H 1 UNK 0.2019
33 H2 -2.0232 -3.5437 0.4279 H 1 UNK 0.2019
34 H3 0.6527 1.7721 -0.3158 H 1 UNK 0.2015
35 H4 1.2489 3.1430 0.4417 H 1 UNK 0.2015
36 H5 -2.3147 0.3233 -0.1501 H 1 UNK 0.0385
37 H6 -1.4104 -0.0599 -1.2638 H 1 UNK 0.0361
38 H7 -3.7221 -2.3027 1.2592 H 1 UNK 0.0854
39 H8 -1.3095 -3.3243 -1.7071 H 1 UNK 0.0853
40 H9 -2.2567 0.3706 -0.2619 H 1 UNK 0.0601
41 H10 -0.6728 4.3478 1.0555 H 1 UNK 0.0670
42 H11 -0.8473 1.9566 1.3990 H 1 UNK 0.0588
43 H12 -2.3203 2.7615 1.8676 H 1 UNK 0.0588
44 H13 -0.8081 2.9360 -1.5803 H 1 UNK 0.0840
45 H14 0.0436 4.4435 -1.2310 H 1 UNK 0.0840
46 H15 -3.5311 -2.4857 2.3725 H 1 UNK 0.0320
47 H16 -4.8753 -2.2898 1.1774 H 1 UNK 0.0320
48 H17 -0.1479 0.2003 -1.3787 H 1 UNK 0.0270
49 H18 -1.5418 0.1999 -2.5535 H 1 UNK 0.0270
50 H19 -4.6464 1.1153 1.3361 H 1 UNK 0.0290
51 H20 -3.2130 0.8801 2.4561 H 1 UNK 0.0290
52 H21 -1.6348 -3.7419 -2.7229 H 1 UNK 0.0320
53 H22 -0.2516 -3.7632 -1.5569 H 1 UNK 0.0320
54 H23 -4.0615 -0.7090 3.1782 H 1 UNK 0.0268
55 H24 -5.3691 -0.5958 1.8941 H 1 UNK 0.0268
56 H25 2.2401 3.8849 -1.5409 H 1 UNK 0.0836
57 H26 1.5832 2.4817 -2.3674 H 1 UNK 0.0836
58 H27 0.9325 -0.7940 -2.7613 H 1 UNK 0.0265
59 H28 -0.5429 -0.7464 -3.8500 H 1 UNK 0.0265
60 H29 -0.4760 -2.6804 -3.9944 H 1 UNK 0.0267
61 H30 0.8463 -2.7310 -2.7214 H 1 UNK 0.0267
62 H31 3.9254 2.1183 -1.7819 H 1 UNK 0.0613
63 H32 3.5615 2.4097 -0.1034 H 1 UNK 0.0613
64 H33 2.5789 -0.2783 0.5544 H 1 UNK 0.0622
65 H34 2.8143 0.0191 0.2825 H 1 UNK 0.0622
66 H35 5.2918 0.7368 -0.1558 H 1 UNK 0.0291
67 H36 4.9202 -0.8101 -1.0566 H 1 UNK 0.0291
68 H37 3.1331 -2.4012 2.0232 H 1 UNK 0.0291
69 H38 3.5046 -0.8544 2.9241 H 1 UNK 0.0291
70 H39 6.3440 -0.3641 1.1599 H 1 UNK 0.0266
71 H40 5.9064 -1.8422 0.1769 H 1 UNK 0.0266
72 H41 5.1147 -2.6484 1.7710 H 1 UNK 0.0266
73 H42 5.3623 -1.0859 2.6874 H 1 UNK 0.0266
74 H43 -0.1331 -0.9359 2.4494 H 1 UNK 0.0524
75 H44 1.3738 -0.7639 3.3172 H 1 UNK 0.0524
76 H45 1.0748 -2.1954 2.3608 H 1 UNK 0.0524
@<TRIPOS>BOND
1 1 11 1
2 1 13 1
3 2 12 1
4 3 23 1
5 3 24 1
6 4 25 1
7 4 30 1
8 5 9 1
9 5 10 1
10 6 14 1
11 6 20 1
12 7 8 1
13 7 9 1
14 7 11 1
15 8 10 1
16 8 16 1
17 9 15 1
18 10 18 1
19 11 17 1
20 12 13 1
21 12 14 1
22 15 19 1
23 16 21 1
24 17 19 1
25 18 22 1
26 20 23 1
27 21 22 1
28 24 25 1
29 24 26 1
30 25 27 1
31 26 28 1
32 27 29 1
33 28 29 1
34 2 31 1
35 5 32 1
36 5 33 1
37 6 34 1
38 6 35 1
39 7 36 1
40 8 37 1
41 9 38 1
42 10 39 1
43 11 40 1
44 12 41 1
45 13 42 1
46 13 43 1
47 14 44 1
48 14 45 1
49 15 46 1
50 15 47 1
51 16 48 1
52 16 49 1
53 17 50 1
54 17 51 1
55 18 52 1
56 18 53 1
57 19 54 1
58 19 55 1
59 20 56 1
60 20 57 1
61 21 58 1
62 21 59 1
63 22 60 1
64 22 61 1
65 23 62 1
66 23 63 1
67 24 64 1
68 25 65 1
69 26 66 1
70 26 67 1
71 27 68 1
72 27 69 1
73 28 70 1
74 28 71 1
75 29 72 1
76 29 73 1
77 30 74 1
78 30 75 1
79 30 76 1
@<TRIPOS>MOLECULE
FDBD00985
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -1.6954 -2.8989 -0.2014 F 1 UNK -0.2395
2 O -1.0001 1.7595 0.2511 O.3 1 UNK -0.3597
3 O1 3.3312 -2.4088 -0.0781 O.2 1 UNK -0.2960
4 O2 5.6199 -1.2542 -0.6385 O.co2 1 UNK -0.5489
5 O3 5.9734 0.6276 0.6121 O.co2 1 UNK -0.5489
6 N -2.7213 -0.3486 0.0160 N.4 1 UNK 0.2489
7 N1 1.8461 1.3746 0.1655 N.4 1 UNK 0.2442
8 N2 -5.5669 -0.1342 -0.1096 N.4 1 UNK 0.2405
9 C -3.5512 -0.9730 1.0509 C.3 1 UNK 0.0099
10 C1 -3.3853 -0.1080 -1.2713 C.3 1 UNK 0.0099
11 C2 1.2583 2.7168 0.1438 C.3 1 UNK 0.0006
12 C3 -1.3384 -0.5623 0.0128 C.3 1 UNK 0.0434
13 C4 0.9384 0.2982 0.1030 C.3 1 UNK 0.0215
14 C5 -0.4488 0.5071 0.1313 C.3 1 UNK 0.1467
15 C6 -4.8858 -0.2358 1.1867 C.3 1 UNK 0.0092
16 C7 -4.7244 0.6021 -1.0601 C.3 1 UNK 0.0092
17 C8 -0.0942 2.6867 0.8573 C.3 1 UNK 0.0910
18 C9 1.4128 -1.0234 0.0026 C.3 1 UNK 0.0666
19 C10 -0.8501 -1.8632 -0.0975 C.3 1 UNK 0.1466
20 C11 3.2037 1.1260 0.1461 C.3 1 UNK -0.0162
21 C12 0.5242 -2.0994 -0.0962 C.3 1 UNK -0.0015
22 C13 1.1371 3.2138 -1.2992 C.3 1 UNK -0.0194
23 C14 2.8787 -1.2731 -0.0067 C.2 1 UNK 0.1555
24 C15 -6.8641 0.5237 0.0424 C.3 1 UNK -0.0427
25 C16 3.7708 -0.0847 0.0727 C.3 1 UNK 0.0970
26 C17 5.2315 -0.1688 0.0640 C.2 1 UNK 0.0571
27 H -2.6534 0.5906 0.4081 H 1 UNK 0.2043
28 H1 2.4765 1.6603 0.9148 H 1 UNK 0.2041
29 H2 -5.7276 -1.0742 -0.4715 H 1 UNK 0.2035
30 H3 -3.0329 -0.9377 1.9863 H 1 UNK 0.0868
31 H4 -3.7439 -1.9882 0.7734 H 1 UNK 0.0868
32 H5 -3.5567 -1.0446 -1.7594 H 1 UNK 0.0868
33 H6 -2.7560 0.5129 -1.8742 H 1 UNK 0.0868
34 H7 1.8918 3.4050 0.6633 H 1 UNK 0.0871
35 H8 -1.2907 0.3736 -0.5036 H 1 UNK 0.0908
36 H9 1.2288 1.2950 0.3619 H 1 UNK 0.0886
37 H10 0.5571 0.5700 0.4907 H 1 UNK 0.0712
38 H11 -5.5124 -0.7701 1.8699 H 1 UNK 0.0868
39 H12 -4.6931 0.7527 1.5481 H 1 UNK 0.0868
40 H13 -4.5427 1.5849 -0.6780 H 1 UNK 0.0868
41 H14 -5.2348 0.6530 -1.9992 H 1 UNK 0.0868
42 H15 0.0597 2.4025 1.8773 H 1 UNK 0.0616
43 H16 -0.5259 3.6633 0.7883 H 1 UNK 0.0616
44 H17 0.4291 -1.1502 0.4042 H 1 UNK 0.0435
45 H18 -1.3620 -0.9641 -0.3703 H 1 UNK 0.0710
46 H19 3.5843 1.5627 1.0457 H 1 UNK 0.0825
47 H20 3.4510 1.5084 -0.8222 H 1 UNK 0.0825
48 H21 0.7270 -2.7462 0.7317 H 1 UNK 0.0304
49 H22 0.7110 -2.4874 -1.0757 H 1 UNK 0.0304
50 H23 0.5084 2.5489 -1.8538 H 1 UNK 0.0285
51 H24 2.1077 3.2447 -1.7485 H 1 UNK 0.0285
52 H25 0.7105 4.1951 -1.3038 H 1 UNK 0.0285
53 H26 -6.7196 1.5137 0.4218 H 1 UNK 0.0778
54 H27 -7.4696 -0.0350 0.7251 H 1 UNK 0.0778
55 H28 -7.3522 0.5738 -0.9085 H 1 UNK 0.0778
56 H29 4.2577 -1.0334 0.1611 H 1 UNK 0.0491
@<TRIPOS>BOND
1 1 19 1
2 2 14 1
3 2 17 1
4 3 23 2
5 4 26 ar
6 5 26 ar
7 6 9 1
8 6 10 1
9 6 12 1
10 7 11 1
11 7 13 1
12 7 20 1
13 8 15 1
14 8 16 1
15 8 24 1
16 9 15 1
17 10 16 1
18 11 17 1
19 11 22 1
20 12 14 1
21 12 19 1
22 13 14 1
23 13 18 1
24 18 21 1
25 18 23 1
26 19 21 1
27 20 25 1
28 23 25 1
29 25 26 1
30 6 27 1
31 7 28 1
32 8 29 1
33 9 30 1
34 9 31 1
35 10 32 1
36 10 33 1
37 11 34 1
38 12 35 1
39 13 36 1
40 14 37 1
41 15 38 1
42 15 39 1
43 16 40 1
44 16 41 1
45 17 42 1
46 17 43 1
47 18 44 1
48 19 45 1
49 20 46 1
50 20 47 1
51 21 48 1
52 21 49 1
53 22 50 1
54 22 51 1
55 22 52 1
56 24 53 1
57 24 54 1
58 24 55 1
59 25 56 1
@<TRIPOS>MOLECULE
FDBD00986
49 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 3.6146 -1.7371 0.6817 S.O 1 UNK 0.0538
2 O -1.0811 -3.1918 -0.0175 O.2 1 UNK -0.2729
3 O1 -0.0725 0.0967 3.2111 O.2 1 UNK -0.2729
4 O2 4.2390 -1.2507 1.9531 O.2 1 UNK -0.2521
5 N -1.6787 -0.9025 0.2525 N.am 1 UNK -0.1804
6 N1 -1.2862 0.1087 1.1629 N.am 1 UNK -0.1804
7 C -0.3411 -1.8970 1.8788 C.3 1 UNK 0.1164
8 C1 1.1357 -2.2330 1.7779 C.3 1 UNK -0.0216
9 C2 -1.0403 -2.1140 0.5574 C.2 1 UNK 0.2487
10 C3 -0.5555 -0.4428 2.2266 C.2 1 UNK 0.2487
11 C4 1.8429 -1.3347 0.7717 C.3 1 UNK 0.0291
12 C5 -2.8438 -0.8354 -0.5703 C.ar 1 UNK 0.0566
13 C6 -1.2375 1.5003 0.8457 C.ar 1 UNK 0.0566
14 C7 -3.0456 -1.7816 -1.5776 C.ar 1 UNK -0.0386
15 C8 -1.0122 2.4416 1.8528 C.ar 1 UNK -0.0386
16 C9 -3.7860 0.1760 -0.3705 C.ar 1 UNK -0.0386
17 C10 -1.4144 1.9258 -0.4730 C.ar 1 UNK -0.0386
18 C11 4.0460 -0.5339 -0.5910 C.ar 1 UNK 0.0388
19 C12 -4.1838 -1.7165 -2.3813 C.ar 1 UNK -0.0599
20 C13 -0.9642 3.8008 1.5431 C.ar 1 UNK -0.0599
21 C14 -4.9242 0.2409 -1.1741 C.ar 1 UNK -0.0599
22 C15 -1.3663 3.2851 -0.7826 C.ar 1 UNK -0.0599
23 C16 -5.1231 -0.7054 -2.1795 C.ar 1 UNK -0.0616
24 C17 -1.1411 4.2225 0.2255 C.ar 1 UNK -0.0616
25 C18 4.4405 0.7462 -0.2208 C.ar 1 UNK -0.0459
26 C19 3.9803 -0.8977 -1.9307 C.ar 1 UNK -0.0459
27 C20 4.7739 1.6766 -1.2051 C.ar 1 UNK -0.0606
28 C21 4.3139 0.0329 -2.9148 C.ar 1 UNK -0.0606
29 C22 4.7107 1.3200 -2.5519 C.ar 1 UNK -0.0617
30 H -0.7354 -2.5371 2.6402 H 1 UNK 0.0491
31 H1 1.2405 -3.2520 1.4687 H 1 UNK 0.0286
32 H2 1.5822 -2.0796 2.7381 H 1 UNK 0.0286
33 H3 1.4020 -1.4735 -0.1933 H 1 UNK 0.0405
34 H4 1.7374 -0.3174 1.0860 H 1 UNK 0.0405
35 H5 -2.3513 -2.5303 -1.7276 H 1 UNK 0.0637
36 H6 -0.8810 2.1308 2.8281 H 1 UNK 0.0637
37 H7 -3.6398 0.8766 0.3730 H 1 UNK 0.0637
38 H8 -1.5810 1.2332 -1.2197 H 1 UNK 0.0637
39 H9 -4.3309 -2.4165 -3.1252 H 1 UNK 0.0618
40 H10 -0.7978 4.4944 2.2889 H 1 UNK 0.0618
41 H11 -5.6192 0.9890 -1.0249 H 1 UNK 0.0618
42 H12 -1.4973 3.5972 -1.7575 H 1 UNK 0.0618
43 H13 -5.9653 -0.6574 -2.7740 H 1 UNK 0.0618
44 H14 -1.1054 5.2281 -0.0036 H 1 UNK 0.0618
45 H15 4.4865 1.0069 0.7767 H 1 UNK 0.0629
46 H16 3.6864 -1.8508 -2.1959 H 1 UNK 0.0629
47 H17 5.0674 2.6289 -0.9367 H 1 UNK 0.0618
48 H18 4.2671 -0.2309 -3.9114 H 1 UNK 0.0618
49 H19 4.9575 2.0084 -3.2801 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 4 2
2 1 11 1
3 1 18 1
4 2 9 2
5 3 10 2
6 5 6 1
7 5 9 am
8 5 12 1
9 6 10 am
10 6 13 1
11 7 8 1
12 7 9 1
13 7 10 1
14 8 11 1
15 12 14 ar
16 12 16 ar
17 13 15 ar
18 13 17 ar
19 14 19 ar
20 15 20 ar
21 16 21 ar
22 17 22 ar
23 18 25 ar
24 18 26 ar
25 19 23 ar
26 20 24 ar
27 21 23 ar
28 22 24 ar
29 25 27 ar
30 26 28 ar
31 27 29 ar
32 28 29 ar
33 7 30 1
34 8 31 1
35 8 32 1
36 11 33 1
37 11 34 1
38 14 35 1
39 15 36 1
40 16 37 1
41 17 38 1
42 19 39 1
43 20 40 1
44 21 41 1
45 22 42 1
46 23 43 1
47 24 44 1
48 25 45 1
49 26 46 1
50 27 47 1
51 28 48 1
52 29 49 1
@<TRIPOS>MOLECULE
FDBD00987
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.4078 1.6016 -1.9718 S.3 1 UNK -0.1310
2 S1 5.2600 -0.4368 -0.7075 S.3 1 UNK -0.1158
3 O 1.3193 0.7654 2.2628 O.2 1 UNK -0.2731
4 O1 -4.6848 0.2719 -0.5572 O.3 1 UNK -0.4603
5 O2 -1.7174 0.1295 2.9316 O.co2 1 UNK -0.5433
6 O3 -1.5411 -1.8181 1.7457 O.co2 1 UNK -0.5433
7 O4 3.9905 1.8346 1.0001 O.2 1 UNK -0.2749
8 O5 -6.1112 -1.5447 -0.5033 O.2 1 UNK -0.2512
9 N -0.3533 1.1177 0.6382 N.am 1 UNK -0.2533
10 N1 2.3387 1.8679 -0.6308 N.am 1 UNK -0.3011
11 N2 1.4566 -2.9733 -0.3408 N.ar 1 UNK -0.2632
12 C -0.1999 2.2247 -0.2881 C.3 1 UNK 0.1041
13 C1 1.2511 2.3316 0.2301 C.3 1 UNK 0.1283
14 C2 0.8140 1.2872 1.2965 C.2 1 UNK 0.2438
15 C3 -1.4303 0.2909 0.6546 C.2 1 UNK 0.0631
16 C4 -2.3072 0.2514 -0.3767 C.2 1 UNK 0.0004
17 C5 -2.1176 1.0388 -1.6714 C.3 1 UNK 0.0219
18 C6 -3.5687 -0.5781 -0.3979 C.3 1 UNK 0.1164
19 C7 -1.5654 -0.6056 1.8124 C.2 1 UNK 0.0860
20 C8 3.6341 1.6564 -0.1636 C.2 1 UNK 0.2239
21 C9 4.5866 1.1598 -1.2248 C.3 1 UNK 0.0748
22 C10 -5.9115 -0.3410 -0.5951 C.2 1 UNK 0.3043
23 C11 3.7744 -1.4267 -0.5641 C.ar 1 UNK 0.0112
24 C12 -6.9960 0.6790 -0.7664 C.3 1 UNK 0.0332
25 C13 2.9568 -1.6230 -1.6716 C.ar 1 UNK -0.0302
26 C14 3.4346 -2.0029 0.6548 C.ar 1 UNK -0.0302
27 C15 1.8196 -2.3976 -1.5089 C.ar 1 UNK 0.0286
28 C16 2.2759 -2.7605 0.7134 C.ar 1 UNK 0.0286
29 H 2.1472 1.6979 -1.5814 H 1 UNK 0.1496
30 H1 -0.8086 3.1039 -0.3237 H 1 UNK 0.0644
31 H2 1.6819 3.2871 0.4455 H 1 UNK 0.0622
32 H3 -2.4122 0.4141 -2.4886 H 1 UNK 0.0424
33 H4 -2.7168 1.9207 -1.5816 H 1 UNK 0.0424
34 H5 -3.5275 -1.2701 -1.2129 H 1 UNK 0.0746
35 H6 -3.6579 -1.1175 0.5219 H 1 UNK 0.0746
36 H7 4.0640 1.0458 -2.1515 H 1 UNK 0.0474
37 H8 5.3821 1.8633 -1.3556 H 1 UNK 0.0474
38 H9 -6.5619 1.6555 -0.8206 H 1 UNK 0.0342
39 H10 -7.6649 0.6318 0.0674 H 1 UNK 0.0342
40 H11 -7.5355 0.4780 -1.6683 H 1 UNK 0.0342
41 H12 3.1897 -1.2049 -2.5859 H 1 UNK 0.0644
42 H13 4.0267 -1.8705 1.4896 H 1 UNK 0.0644
43 H14 1.2121 -2.5441 -2.3302 H 1 UNK 0.0830
44 H15 2.0227 -3.1888 1.6176 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 12 1
2 1 17 1
3 2 21 1
4 2 23 1
5 3 14 2
6 4 18 1
7 4 22 1
8 5 19 ar
9 6 19 ar
10 7 20 2
11 8 22 2
12 9 12 1
13 9 14 am
14 9 15 1
15 10 13 1
16 10 20 am
17 11 27 ar
18 11 28 ar
19 12 13 1
20 13 14 1
21 15 16 2
22 15 19 1
23 16 17 1
24 16 18 1
25 20 21 1
26 22 24 1
27 23 25 ar
28 23 26 ar
29 25 27 ar
30 26 28 ar
31 10 29 1
32 12 30 1
33 13 31 1
34 17 32 1
35 17 33 1
36 18 34 1
37 18 35 1
38 21 36 1
39 21 37 1
40 24 38 1
41 24 39 1
42 24 40 1
43 25 41 1
44 26 42 1
45 27 43 1
46 28 44 1
@<TRIPOS>MOLECULE
FDBD00988
42 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.5321 1.1632 1.0320 S.3 1 UNK -0.1312
2 O -2.7683 -2.4477 -0.8584 O.2 1 UNK -0.2731
3 O1 1.7073 -2.4266 1.5717 O.2 1 UNK -0.2692
4 O2 -4.2298 0.3717 -2.0859 O.co2 1 UNK -0.5433
5 O3 -5.6541 -0.1335 -0.3693 O.co2 1 UNK -0.5433
6 O4 4.9997 3.2775 -0.1631 O.3 1 UNK -0.5068
7 N -2.5411 -0.4261 0.3341 N.am 1 UNK -0.2534
8 N1 0.2715 -1.5940 -0.0472 N.am 1 UNK -0.2968
9 N2 3.6008 -2.9091 -0.3810 N.4 1 UNK 0.2307
10 C -1.5036 -0.3284 1.3445 C.3 1 UNK 0.1041
11 C1 -0.9460 -1.6455 0.7617 C.3 1 UNK 0.1285
12 C2 -2.2521 -1.6782 -0.0823 C.2 1 UNK 0.2438
13 C3 -3.4240 0.5685 0.0602 C.2 1 UNK 0.0596
14 C4 -1.9641 2.2745 1.2434 C.3 1 UNK 0.0184
15 C5 -3.2236 1.8333 0.5011 C.2 1 UNK -0.0396
16 C6 1.5182 -1.9963 0.4351 C.2 1 UNK 0.2665
17 C7 -4.1958 2.9723 0.3084 C.3 1 UNK -0.0409
18 C8 -4.5729 0.2249 -0.7909 C.2 1 UNK 0.0859
19 C9 2.6346 -1.8269 -0.5896 C.3 1 UNK 0.0789
20 C10 3.2694 -0.4565 -0.4749 C.ar 1 UNK 0.0093
21 C11 3.2483 0.3896 -1.5689 C.ar 1 UNK -0.0493
22 C12 3.8554 -0.0832 0.7213 C.ar 1 UNK -0.0493
23 C13 3.8332 1.6515 -1.4634 C.ar 1 UNK -0.0197
24 C14 4.4402 1.1788 0.8269 C.ar 1 UNK -0.0197
25 C15 4.4290 2.0462 -0.2655 C.ar 1 UNK 0.1169
26 H 4.9920 3.8599 -0.8970 H 1 UNK 0.2921
27 H1 0.2091 -1.2613 -0.9717 H 1 UNK 0.1497
28 H2 3.1278 -3.8086 -0.4678 H 1 UNK 0.2005
29 H3 4.0072 -2.8271 0.5510 H 1 UNK 0.2005
30 H4 4.3399 -2.8447 -1.0810 H 1 UNK 0.2005
31 H5 -1.6593 -0.2481 2.4001 H 1 UNK 0.0644
32 H6 -0.6133 -2.4286 1.4105 H 1 UNK 0.0622
33 H7 -1.6891 3.2453 0.8872 H 1 UNK 0.0423
34 H8 -2.2059 2.2640 2.2857 H 1 UNK 0.0423
35 H9 -5.0602 2.6189 -0.2140 H 1 UNK 0.0275
36 H10 -3.7278 3.7484 -0.2604 H 1 UNK 0.0275
37 H11 -4.4885 3.3568 1.2631 H 1 UNK 0.0275
38 H12 2.2474 -1.8888 -1.5852 H 1 UNK 0.1002
39 H13 2.8055 0.0911 -2.4520 H 1 UNK 0.0623
40 H14 3.8599 -0.7301 1.5253 H 1 UNK 0.0623
41 H15 3.8251 2.2931 -2.2716 H 1 UNK 0.0654
42 H16 4.8811 1.4707 1.7131 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 10 1
2 1 14 1
3 2 12 2
4 3 16 2
5 4 18 ar
6 5 18 ar
7 6 25 1
8 7 10 1
9 7 12 am
10 7 13 1
11 8 11 1
12 8 16 am
13 9 19 1
14 10 11 1
15 11 12 1
16 13 15 2
17 13 18 1
18 14 15 1
19 15 17 1
20 16 19 1
21 19 20 1
22 20 21 ar
23 20 22 ar
24 21 23 ar
25 22 24 ar
26 23 25 ar
27 24 25 ar
28 6 26 1
29 8 27 1
30 9 28 1
31 9 29 1
32 9 30 1
33 10 31 1
34 11 32 1
35 14 33 1
36 14 34 1
37 17 35 1
38 17 36 1
39 17 37 1
40 19 38 1
41 21 39 1
42 22 40 1
43 23 41 1
44 24 42 1
@<TRIPOS>MOLECULE
FDBD00989
159 165 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N -0.6637 0.3407 -0.7001 N.am 1 UNK -0.2855
2 N1 3.5005 -5.2577 -0.0907 N.am 1 UNK -0.2858
3 C 0.3836 1.3396 -0.7865 C.3 1 UNK 0.1283
4 C1 -0.4286 -0.9331 -1.0860 C.2 1 UNK 0.2392
5 C2 3.8622 -3.9895 0.2017 C.2 1 UNK 0.2391
6 C3 -1.2009 -5.6773 -1.2151 C.3 1 UNK 0.1282
7 C4 -1.5573 -1.9306 -1.0138 C.3 1 UNK 0.1261
8 C5 1.1842 1.3759 0.4869 C.2 1 UNK 0.2380
9 C6 4.8598 -3.7650 1.3102 C.3 1 UNK 0.1254
10 N2 -1.1014 -3.2622 -1.3655 N.am 1 UNK -0.3003
11 N3 0.2047 -5.7271 -1.5839 N.am 1 UNK -0.3003
12 N4 4.8717 -2.3917 1.7881 N.am 1 UNK -0.3003
13 C7 -1.6437 -4.3213 -0.7347 C.2 1 UNK 0.2367
14 N5 1.9269 2.4831 0.6863 N.am 1 UNK -0.2866
15 S -5.3657 -11.1949 -0.4718 S.3 1 UNK 0.0426
16 C8 1.1517 -5.3307 -0.7104 C.2 1 UNK 0.2343
17 C9 2.5697 -5.5211 -1.1684 C.3 1 UNK 0.1047
18 C10 5.4476 -1.4239 1.0453 C.2 1 UNK 0.2341
19 N6 11.3626 1.2000 -1.7942 N.ar 1 UNK -0.0776
20 C11 -1.6000 -6.8385 -0.2787 C.3 1 UNK 0.1119
21 C12 12.8653 0.9666 -0.1526 C.ar 1 UNK 0.0130
22 C13 -1.9675 0.7428 -0.2123 C.3 1 UNK 0.0206
23 C14 13.4892 1.2449 -1.3664 C.ar 1 UNK 0.1678
24 C15 11.5140 0.9528 -0.4805 C.ar 1 UNK 0.1139
25 O 12.5984 1.3952 -2.3918 O.2 1 UNK -0.3541
26 C16 -0.4898 2.6088 -0.8388 C.3 1 UNK 0.0862
27 C17 5.4697 -0.0481 1.6427 C.3 1 UNK 0.1021
28 C18 -3.2853 -10.7422 0.9472 C.ar 1 UNK 0.1961
29 C19 7.2425 -0.0168 3.3309 C.2 1 UNK 0.2447
30 C20 2.6798 2.6301 1.9199 C.3 1 UNK 0.1476
31 C21 -1.7874 2.2671 -0.0748 C.3 1 UNK 0.0002
32 N7 5.9343 -0.1307 3.0150 N.am 1 UNK -0.2999
33 C22 -2.7446 -1.6039 -1.9449 C.3 1 UNK 0.0902
34 O1 -4.6247 -11.1250 0.9969 O.3 1 UNK -0.3568
35 C23 -4.0155 -1.3516 -1.1135 C.3 1 UNK 0.0519
36 C24 -1.0846 -8.1798 -0.8390 C.3 1 UNK 0.1083
37 C25 -1.5264 -9.3216 0.0698 C.ar 1 UNK -0.0128
38 C26 4.0466 0.5366 1.6495 C.3 1 UNK 0.0042
39 C27 -2.8713 -9.6958 0.1172 C.ar 1 UNK -0.0077
40 C28 4.0423 -6.3754 0.6527 C.3 1 UNK 0.0416
41 C29 2.7908 -7.0297 -1.3944 C.3 1 UNK 0.0018
42 C30 4.1099 2.0704 1.7804 C.3 1 UNK 0.0998
43 C31 -5.0814 -2.3283 -1.5167 C.2 1 UNK 0.2130
44 O2 3.4113 -3.0252 -0.3963 O.2 1 UNK -0.2734
45 O3 0.6621 -1.3047 -1.4896 O.2 1 UNK -0.2734
46 O4 -4.6401 -12.1076 -1.3339 O.2 1 UNK -0.3360
47 O5 -6.7151 -11.6912 -0.2909 O.2 1 UNK -0.3360
48 C32 14.9569 1.3661 -1.5284 C.ar 1 UNK 0.0202
49 C33 8.3231 0.2380 2.3004 C.ar 1 UNK 0.0367
50 O6 1.1290 0.4453 1.2751 O.2 1 UNK -0.2736
51 C34 10.4096 0.7057 0.4743 C.ar 1 UNK 0.0037
52 C35 -2.3459 -11.4060 1.7412 C.ar 1 UNK 0.1613
53 O7 -2.4494 -4.2229 0.1774 O.2 1 UNK -0.2737
54 O8 0.9165 -4.8528 0.3880 O.2 1 UNK -0.2738
55 O9 5.9475 -1.6062 -0.0528 O.2 1 UNK -0.2738
56 O10 7.5906 -0.1200 4.4959 O.2 1 UNK -0.2702
57 C36 6.2912 -4.2758 1.0249 C.3 1 UNK 0.0792
58 C37 3.5010 -7.5814 -0.1389 C.3 1 UNK 0.0731
59 C38 -0.5884 -9.9953 0.8553 C.ar 1 UNK -0.0524
60 O11 -5.4288 -9.8621 -1.0938 O.3 1 UNK -0.2589
61 O12 -6.1062 -1.9302 -2.0458 O.2 1 UNK -0.2759
62 C39 -0.9998 -11.0350 1.6932 C.ar 1 UNK -0.0161
63 C40 8.0496 0.4412 0.9447 C.ar 1 UNK -0.0490
64 C41 9.6533 0.2731 2.7312 C.ar 1 UNK -0.0490
65 C42 10.6923 0.5008 1.8272 C.ar 1 UNK -0.0517
66 C43 9.0837 0.6770 0.0345 C.ar 1 UNK -0.0517
67 C44 15.4999 1.6717 -2.7790 C.ar 1 UNK -0.0475
68 C45 15.8047 1.1772 -0.4336 C.ar 1 UNK -0.0475
69 O13 -1.0598 -6.6346 1.0299 O.3 1 UNK -0.3865
70 N8 -4.8485 -3.6285 -1.2656 N.am 1 UNK -0.3292
71 O14 -0.8178 2.8834 -2.2028 O.3 1 UNK -0.3891
72 O15 2.7405 4.0202 2.2492 O.3 1 UNK -0.3718
73 O16 -1.6022 -8.3955 -2.1546 O.3 1 UNK -0.3845
74 O17 -2.4827 -0.4952 -2.8103 O.3 1 UNK -0.3890
75 C46 17.7359 1.5805 -1.8444 C.ar 1 UNK 0.1205
76 O18 4.8753 2.4265 2.9371 O.3 1 UNK -0.3875
77 C47 16.8845 1.7792 -2.9347 C.ar 1 UNK -0.0193
78 C48 17.1888 1.2848 -0.5909 C.ar 1 UNK -0.0193
79 O19 -2.7512 -12.4378 2.5795 O.3 1 UNK -0.5032
80 O20 4.5908 -8.4153 -0.5395 O.3 1 UNK -0.3902
81 O21 6.5460 -5.4709 1.7665 O.3 1 UNK -0.3897
82 C49 -1.6055 2.6198 1.4137 C.3 1 UNK -0.0586
83 O22 19.1172 1.6799 -2.0237 O.3 1 UNK -0.4920
84 C50 6.5610 -4.5059 -0.4761 C.3 1 UNK -0.0367
85 C51 19.9067 1.4108 -0.8584 C.3 1 UNK 0.0896
86 C52 21.4008 1.5390 -1.2056 C.3 1 UNK -0.0186
87 C53 23.7340 1.3173 -0.3070 C.3 1 UNK -0.0558
88 C54 22.2389 1.1922 0.0381 C.3 1 UNK -0.0502
89 C55 24.5814 0.8307 0.8831 C.3 1 UNK -0.0653
90 H 1.0784 1.1941 -1.5871 H 1 UNK 0.0623
91 H1 -1.7564 -5.8311 -2.1166 H 1 UNK 0.0622
92 H2 -1.8910 -1.8797 0.0016 H 1 UNK 0.0621
93 H3 4.4955 -4.3874 2.1007 H 1 UNK 0.0621
94 H4 -0.4081 -3.3893 -2.0529 H 1 UNK 0.1496
95 H5 0.4660 -6.0519 -2.4758 H 1 UNK 0.1496
96 H6 4.4595 -2.1682 2.6537 H 1 UNK 0.1496
97 H7 1.9589 3.1880 -0.0002 H 1 UNK 0.1513
98 H8 2.7184 -4.8894 -2.0191 H 1 UNK 0.0597
99 H9 -2.6679 -6.8659 -0.2184 H 1 UNK 0.0646
100 H10 13.3014 0.8085 0.7693 H 1 UNK 0.0678
101 H11 -2.1890 0.2887 0.7309 H 1 UNK 0.0468
102 H12 -2.7788 0.4549 -0.8477 H 1 UNK 0.0468
103 H13 0.0099 3.4554 -0.4163 H 1 UNK 0.0620
104 H14 6.1193 0.5748 1.0641 H 1 UNK 0.0595
105 H15 2.1880 2.0768 2.6925 H 1 UNK 0.0832
106 H16 -2.6290 2.8060 -0.4571 H 1 UNK 0.0339
107 H17 5.2783 -0.2736 3.7351 H 1 UNK 0.1498
108 H18 -2.8929 -2.4557 -2.5753 H 1 UNK 0.0621
109 H19 -4.3623 -0.3542 -1.2864 H 1 UNK 0.0384
110 H20 -3.7920 -1.4774 -0.0747 H 1 UNK 0.0384
111 H21 -0.0159 -8.1473 -0.8817 H 1 UNK 0.0670
112 H22 3.5010 0.1323 2.4764 H 1 UNK 0.0314
113 H23 3.5568 0.2814 0.7331 H 1 UNK 0.0314
114 H24 -3.5634 -9.1971 -0.4637 H 1 UNK 0.0660
115 H25 3.6852 -6.3808 1.6613 H 1 UNK 0.0490
116 H26 5.1088 -6.3597 0.7379 H 1 UNK 0.0490
117 H27 3.4018 -7.1850 -2.2590 H 1 UNK 0.0313
118 H28 1.8585 -7.5301 -1.5536 H 1 UNK 0.0313
119 H29 4.5749 2.4818 0.9090 H 1 UNK 0.0637
120 H30 6.9637 -3.5064 1.3420 H 1 UNK 0.0614
121 H31 2.8257 -8.1563 0.4596 H 1 UNK 0.0610
122 H32 0.4070 -9.7256 0.8169 H 1 UNK 0.0622
123 H33 -0.3080 -11.5298 2.2777 H 1 UNK 0.0655
124 H34 7.0730 0.4168 0.6121 H 1 UNK 0.0625
125 H35 9.8694 0.1288 3.7300 H 1 UNK 0.0625
126 H36 11.6696 0.5178 2.1583 H 1 UNK 0.0624
127 H37 8.8678 0.8300 -0.9630 H 1 UNK 0.0624
128 H38 14.8775 1.8183 -3.5890 H 1 UNK 0.0626
129 H39 15.4075 0.9577 0.4933 H 1 UNK 0.0626
130 H40 -0.0914 -6.6092 0.9796 H 1 UNK 0.2100
131 H41 -4.0063 -3.9038 -0.8364 H 1 UNK 0.1449
132 H42 -5.5201 -4.3052 -1.5109 H 1 UNK 0.1449
133 H43 -1.2709 2.1166 -2.5871 H 1 UNK 0.2099
134 H44 3.1892 4.5019 1.5368 H 1 UNK 0.2119
135 H45 -2.5711 -8.4256 -2.1199 H 1 UNK 0.2103
136 H46 -2.3412 0.3036 -2.2786 H 1 UNK 0.2099
137 H47 4.4562 2.0550 3.7291 H 1 UNK 0.2100
138 H48 17.2806 2.0066 -3.8601 H 1 UNK 0.0654
139 H49 17.8104 1.1456 0.2210 H 1 UNK 0.0654
140 H50 -3.6537 -12.6875 2.6125 H 1 UNK 0.2923
141 H51 5.2084 -7.9014 -1.0830 H 1 UNK 0.2098
142 H52 5.9354 -6.1671 1.4776 H 1 UNK 0.2099
143 H53 -0.7656 2.0859 1.8067 H 1 UNK 0.0234
144 H54 -2.4870 2.3467 1.9553 H 1 UNK 0.0234
145 H55 -1.4375 3.6719 1.5130 H 1 UNK 0.0234
146 H56 5.9091 -5.2712 -0.8424 H 1 UNK 0.0255
147 H57 7.5782 -4.8080 -0.6134 H 1 UNK 0.0255
148 H58 6.3828 -3.5981 -1.0138 H 1 UNK 0.0255
149 H59 19.7053 0.4182 -0.5133 H 1 UNK 0.0696
150 H60 19.6587 2.1142 -0.0912 H 1 UNK 0.0696
151 H61 21.6126 2.5421 -1.5120 H 1 UNK 0.0298
152 H62 21.6443 0.8681 -2.0027 H 1 UNK 0.0298
153 H63 23.9670 2.3407 -0.5152 H 1 UNK 0.0263
154 H64 23.9516 0.7184 -1.1665 H 1 UNK 0.0263
155 H65 21.9973 1.8676 0.8320 H 1 UNK 0.0266
156 H66 22.0244 0.1908 0.3479 H 1 UNK 0.0266
157 H67 24.3648 1.4289 1.7434 H 1 UNK 0.0230
158 H68 25.6199 0.9176 0.6406 H 1 UNK 0.0230
159 H69 24.3483 -0.1925 1.0922 H 1 UNK 0.0230
@<TRIPOS>BOND
1 3 1 1
2 8 3 1
3 1 4 am
4 5 2 am
5 6 13 1
6 4 7 1
7 9 5 1
8 12 9 1
9 7 10 1
10 11 6 1
11 18 12 am
12 10 13 am
13 14 8 am
14 34 15 1
15 16 11 am
16 2 17 1
17 17 16 1
18 27 18 1
19 19 24 ar
20 6 20 1
21 20 69 1
22 21 24 ar
23 1 22 1
24 23 21 ar
25 23 25 ar
26 24 51 1
27 25 19 ar
28 3 26 1
29 26 31 1
30 26 71 1
31 32 27 1
32 27 38 1
33 39 28 ar
34 28 52 ar
35 29 32 am
36 30 14 1
37 30 72 1
38 31 22 1
39 31 82 1
40 7 33 1
41 33 35 1
42 33 74 1
43 28 34 1
44 20 36 1
45 36 37 1
46 36 73 1
47 38 42 1
48 37 39 ar
49 2 40 1
50 17 41 1
51 42 30 1
52 42 76 1
53 35 43 1
54 5 44 2
55 4 45 2
56 15 46 2
57 15 47 2
58 48 23 1
59 49 29 1
60 8 50 2
61 51 65 ar
62 62 52 ar
63 13 53 2
64 16 54 2
65 18 55 2
66 29 56 2
67 9 57 1
68 57 81 1
69 40 58 1
70 58 41 1
71 58 80 1
72 37 59 ar
73 15 60 1
74 43 61 2
75 59 62 ar
76 63 49 ar
77 64 49 ar
78 65 64 ar
79 51 66 ar
80 66 63 ar
81 67 48 ar
82 68 48 ar
83 43 70 am
84 75 78 ar
85 77 67 ar
86 75 77 ar
87 78 68 ar
88 52 79 1
89 83 75 1
90 57 84 1
91 85 83 1
92 86 85 1
93 88 87 1
94 88 86 1
95 87 89 1
96 3 90 1
97 6 91 1
98 7 92 1
99 9 93 1
100 10 94 1
101 11 95 1
102 12 96 1
103 14 97 1
104 17 98 1
105 20 99 1
106 21 100 1
107 22 101 1
108 22 102 1
109 26 103 1
110 27 104 1
111 30 105 1
112 31 106 1
113 32 107 1
114 33 108 1
115 35 109 1
116 35 110 1
117 36 111 1
118 38 112 1
119 38 113 1
120 39 114 1
121 40 115 1
122 40 116 1
123 41 117 1
124 41 118 1
125 42 119 1
126 57 120 1
127 58 121 1
128 59 122 1
129 62 123 1
130 63 124 1
131 64 125 1
132 65 126 1
133 66 127 1
134 67 128 1
135 68 129 1
136 69 130 1
137 70 131 1
138 70 132 1
139 71 133 1
140 72 134 1
141 73 135 1
142 74 136 1
143 76 137 1
144 77 138 1
145 78 139 1
146 79 140 1
147 80 141 1
148 81 142 1
149 82 143 1
150 82 144 1
151 82 145 1
152 84 146 1
153 84 147 1
154 84 148 1
155 85 149 1
156 85 150 1
157 86 151 1
158 86 152 1
159 87 153 1
160 87 154 1
161 88 155 1
162 88 156 1
163 89 157 1
164 89 158 1
165 89 159 1
@<TRIPOS>MOLECULE
FDBD00990
43 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.6616 -0.8316 1.2019 O.3 1 UNK -0.4867
2 N 4.4813 1.0908 0.5258 N.4 1 UNK 0.2311
3 C -0.2852 0.3647 -0.3319 C.2 1 UNK -0.0106
4 C1 -0.0253 -1.0929 -0.3637 C.ar 1 UNK -0.0111
5 C2 -1.6513 0.9537 -0.2188 C.ar 1 UNK 0.0241
6 C3 -0.5727 -1.8957 0.6501 C.ar 1 UNK -0.0027
7 C4 2.2041 0.6600 -0.2722 C.3 1 UNK 0.0065
8 C5 0.7974 1.1663 -0.2886 C.2 1 UNK -0.0706
9 C6 3.1178 1.6089 0.5023 C.3 1 UNK -0.0289
10 C7 -1.4059 -1.2564 1.7252 C.3 1 UNK 0.1152
11 C8 -2.7055 0.3428 0.4919 C.ar 1 UNK 0.1287
12 C9 0.7324 -1.6867 -1.3840 C.ar 1 UNK -0.0537
13 C10 -0.3519 -3.2788 0.6349 C.ar 1 UNK -0.0548
14 C11 -1.9402 2.1402 -0.9277 C.ar 1 UNK -0.0505
15 C12 -3.9877 0.9190 0.4826 C.ar 1 UNK -0.0193
16 C13 0.9492 -3.0648 -1.3880 C.ar 1 UNK -0.0612
17 C14 0.4087 -3.8593 -0.3796 C.ar 1 UNK -0.0614
18 C15 -3.2143 2.7119 -0.9150 C.ar 1 UNK -0.0610
19 C16 -4.2394 2.1007 -0.2082 C.ar 1 UNK -0.0583
20 C17 5.3549 1.9754 1.2985 C.3 1 UNK -0.0433
21 C18 4.9953 0.9317 -0.8355 C.3 1 UNK -0.0433
22 H 4.4670 0.1755 0.9757 H 1 UNK 0.2028
23 H1 2.5580 0.5769 -1.2786 H 1 UNK 0.0359
24 H2 2.2173 -0.2954 0.2095 H 1 UNK 0.0359
25 H3 0.6469 2.1870 -0.2655 H 1 UNK 0.0580
26 H4 3.1128 2.5686 0.0291 H 1 UNK 0.0817
27 H5 2.7601 1.6942 1.5071 H 1 UNK 0.0817
28 H6 -1.5734 -1.9658 2.5085 H 1 UNK 0.0748
29 H7 -0.8838 -0.4026 2.1038 H 1 UNK 0.0748
30 H8 1.1311 -1.1016 -2.1348 H 1 UNK 0.0624
31 H9 -0.7541 -3.8712 1.3781 H 1 UNK 0.0622
32 H10 -1.1900 2.5970 -1.4695 H 1 UNK 0.0625
33 H11 -4.7549 0.4582 0.9964 H 1 UNK 0.0654
34 H12 1.5106 -3.4961 -2.1389 H 1 UNK 0.0618
35 H13 0.5713 -4.8784 -0.3833 H 1 UNK 0.0618
36 H14 -3.3929 3.5878 -1.4307 H 1 UNK 0.0618
37 H15 -5.1825 2.5194 -0.1947 H 1 UNK 0.0619
38 H16 5.3809 2.9413 0.8390 H 1 UNK 0.0777
39 H17 6.3433 1.5664 1.3250 H 1 UNK 0.0777
40 H18 4.9791 2.0651 2.2963 H 1 UNK 0.0777
41 H19 5.0168 1.8843 -1.3222 H 1 UNK 0.0777
42 H20 4.3594 0.2665 -1.3814 H 1 UNK 0.0777
43 H21 5.9855 0.5280 -0.7980 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 10 1
2 1 11 1
3 2 9 1
4 2 20 1
5 2 21 1
6 3 4 1
7 3 5 1
8 3 8 2
9 4 6 ar
10 4 12 ar
11 5 11 ar
12 5 14 ar
13 6 10 1
14 6 13 ar
15 7 8 1
16 7 9 1
17 11 15 ar
18 12 16 ar
19 13 17 ar
20 14 18 ar
21 15 19 ar
22 16 17 ar
23 18 19 ar
24 2 22 1
25 7 23 1
26 7 24 1
27 8 25 1
28 9 26 1
29 9 27 1
30 10 28 1
31 10 29 1
32 12 30 1
33 13 31 1
34 14 32 1
35 15 33 1
36 16 34 1
37 17 35 1
38 18 36 1
39 19 37 1
40 20 38 1
41 20 39 1
42 20 40 1
43 21 41 1
44 21 42 1
45 21 43 1
@<TRIPOS>MOLECULE
FDBD00991
27 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.3080 -1.0837 0.0327 S.3 1 UNK -0.1378
2 P 3.9946 0.1564 0.0648 P.3 1 UNK -0.0917
3 O 4.0658 1.0009 -1.3187 O.3 1 UNK -0.5899
4 O1 5.3230 -0.7679 -0.0522 O.3 1 UNK -0.5899
5 O2 4.0058 1.0370 1.2848 O.2 1 UNK -0.6500
6 N -1.5448 0.1874 -0.0105 N.4 1 UNK 0.2277
7 N1 -6.4543 0.6198 -0.0223 N.4 1 UNK 0.2187
8 C -2.8085 -0.5394 0.0030 C.3 1 UNK -0.0287
9 C1 -4.0125 0.4049 -0.0172 C.3 1 UNK 0.0275
10 C2 -0.4160 -0.7325 -0.0016 C.3 1 UNK -0.0242
11 C3 0.8902 0.0516 0.0219 C.3 1 UNK 0.0372
12 C4 -5.3514 -0.3343 0.0154 C.3 1 UNK -0.0305
13 H -1.4947 0.7854 0.8143 H 1 UNK 0.2014
14 H1 -1.5009 0.7488 -0.8610 H 1 UNK 0.2014
15 H2 -7.3408 0.1158 -0.0001 H 1 UNK 0.1994
16 H3 -6.3979 1.1710 -0.8787 H 1 UNK 0.1994
17 H4 -6.3953 1.2397 0.7855 H 1 UNK 0.1994
18 H5 -2.8535 -1.1378 0.8889 H 1 UNK 0.0816
19 H6 -2.8500 -1.1471 -0.8767 H 1 UNK 0.0816
20 H7 -3.9694 0.9935 -0.9097 H 1 UNK 0.0369
21 H8 -3.9594 1.0107 0.8632 H 1 UNK 0.0369
22 H9 -0.4482 -1.3424 -0.8802 H 1 UNK 0.0822
23 H10 -0.4719 -1.3511 0.8697 H 1 UNK 0.0822
24 H11 0.9435 0.6744 -0.8465 H 1 UNK 0.0432
25 H12 0.9192 0.6525 0.9068 H 1 UNK 0.0432
26 H13 -5.4171 -0.9842 -0.8321 H 1 UNK 0.0815
27 H14 -5.4136 -0.9046 0.9186 H 1 UNK 0.0815
@<TRIPOS>BOND
1 1 2 1
2 1 11 1
3 2 3 1
4 2 4 1
5 2 5 2
6 6 8 1
7 6 10 1
8 7 12 1
9 8 9 1
10 9 12 1
11 10 11 1
12 6 13 1
13 6 14 1
14 7 15 1
15 7 16 1
16 7 17 1
17 8 18 1
18 8 19 1
19 9 20 1
20 9 21 1
21 10 22 1
22 10 23 1
23 11 24 1
24 11 25 1
25 12 26 1
26 12 27 1
@<TRIPOS>MOLECULE
FDBD00992
22 22 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.7868 -1.8478 -0.0005 Cl 1 UNK -0.0800
2 Cl1 0.1858 -3.7158 -0.0511 Cl 1 UNK -0.0819
3 S 2.4008 1.3229 0.1003 S.O2 1 UNK 0.0574
4 S1 -2.9653 0.6503 0.1005 S.O2 1 UNK 0.0561
5 O 1.9639 2.5689 0.7089 O.2 1 UNK -0.1532
6 O1 3.5476 0.6106 0.6399 O.2 1 UNK -0.1532
7 O2 -3.8878 -0.3385 0.6407 O.2 1 UNK -0.1533
8 O3 -2.8829 1.9708 0.7089 O.2 1 UNK -0.1533
9 N 2.6424 1.5749 -1.5708 N.3 1 UNK -0.2035
10 N1 -3.2712 0.8345 -1.5704 N.3 1 UNK -0.2035
11 C 1.0357 0.2227 0.0706 C.ar 1 UNK 0.1265
12 C1 -1.3651 -0.0475 0.0708 C.ar 1 UNK 0.1083
13 C2 -0.2427 0.7803 0.0927 C.ar 1 UNK -0.0075
14 C3 1.1917 -1.1627 0.0270 C.ar 1 UNK 0.0856
15 C4 -1.2091 -1.4330 0.0272 C.ar 1 UNK -0.0155
16 C5 0.0693 -1.9905 0.0053 C.ar 1 UNK 0.0630
17 H 3.4267 2.2123 -1.7086 H 1 UNK 0.1442
18 H1 1.7997 1.9795 -1.9790 H 1 UNK 0.1442
19 H2 -4.1965 1.2425 -1.7037 H 1 UNK 0.1442
20 H3 -3.2330 -0.0775 -2.0256 H 1 UNK 0.1442
21 H4 -0.3581 1.8053 0.1253 H 1 UNK 0.0657
22 H5 -2.0395 -2.0455 0.0111 H 1 UNK 0.0652
@<TRIPOS>BOND
1 1 14 1
2 2 16 1
3 3 5 2
4 3 6 2
5 3 9 1
6 3 11 1
7 4 7 2
8 4 8 2
9 4 10 1
10 4 12 1
11 11 13 ar
12 11 14 ar
13 12 13 ar
14 12 15 ar
15 14 16 ar
16 15 16 ar
17 9 17 1
18 9 18 1
19 10 19 1
20 10 20 1
21 13 21 1
22 15 22 1
@<TRIPOS>MOLECULE
FDBD00993
39 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.0013 2.7464 0.0009 S.O2 1 UNK 0.0251
2 S1 6.8653 -2.2470 -0.1119 S.3 1 UNK -0.2149
3 S2 -6.8721 -2.2413 0.1114 S.3 1 UNK -0.2149
4 O -0.1727 3.4778 -1.2465 O.2 1 UNK -0.1643
5 O1 0.2114 3.4762 1.2442 O.2 1 UNK -0.1643
6 O2 7.2877 -2.7718 1.3489 O.3 1 UNK -0.4156
7 O3 -7.2950 -2.7650 -1.3497 O.3 1 UNK -0.4156
8 O4 6.2143 -3.3910 -0.8315 O.2 1 UNK -0.4879
9 O5 -6.2221 -3.3862 0.8303 O.2 1 UNK -0.4879
10 N 4.7871 -0.7313 -0.5794 N.pl3 1 UNK -0.3282
11 N1 -4.7927 -0.7276 0.5796 N.pl3 1 UNK -0.3282
12 C 1.4264 1.7100 -0.1719 C.ar 1 UNK 0.0937
13 C1 -1.4084 1.7268 0.1707 C.ar 1 UNK 0.0937
14 C2 2.1116 1.3175 0.9619 C.ar 1 UNK -0.0347
15 C3 -2.1154 1.3198 -0.9607 C.ar 1 UNK -0.0347
16 C4 1.8216 1.3184 -1.4366 C.ar 1 UNK -0.0347
17 C5 -1.8255 1.3193 1.4379 C.ar 1 UNK -0.0347
18 C6 3.6517 0.0940 -0.4415 C.ar 1 UNK 0.0283
19 C7 -3.6566 0.0968 0.4421 C.ar 1 UNK 0.0283
20 C8 3.2350 0.5016 0.8259 C.ar 1 UNK -0.0390
21 C9 -3.2395 0.5048 -0.8250 C.ar 1 UNK -0.0390
22 C10 2.9450 0.5029 -1.5727 C.ar 1 UNK -0.0390
23 C11 -2.9496 0.5045 1.5735 C.ar 1 UNK -0.0390
24 C12 5.5491 -1.1802 0.5480 C.3 1 UNK 0.0879
25 C13 -5.5551 -1.1753 -0.5480 C.3 1 UNK 0.0879
26 H 5.0659 -1.0087 -1.4819 H 1 UNK 0.1475
27 H1 -5.0717 -1.0052 1.4820 H 1 UNK 0.1475
28 H2 1.7969 1.6235 1.8959 H 1 UNK 0.0637
29 H3 -1.8069 1.6216 -1.8982 H 1 UNK 0.0637
30 H4 1.2933 1.6248 -2.2685 H 1 UNK 0.0637
31 H5 -1.3025 1.6206 2.2750 H 1 UNK 0.0637
32 H6 3.7578 0.1996 1.6629 H 1 UNK 0.0637
33 H7 -3.7626 0.2037 -1.6621 H 1 UNK 0.0637
34 H8 3.2535 0.2019 -2.5104 H 1 UNK 0.0637
35 H9 -3.2583 0.2032 2.5110 H 1 UNK 0.0637
36 H10 5.9741 -0.3445 1.0636 H 1 UNK 0.0669
37 H11 4.9341 -1.7100 1.2451 H 1 UNK 0.0669
38 H12 -5.9794 -0.3389 -1.0631 H 1 UNK 0.0669
39 H13 -4.9405 -1.7053 -1.2454 H 1 UNK 0.0669
@<TRIPOS>BOND
1 1 4 2
2 1 5 2
3 1 12 1
4 1 13 1
5 2 6 1
6 2 8 2
7 2 24 1
8 3 7 1
9 3 9 2
10 3 25 1
11 10 18 1
12 10 24 1
13 11 19 1
14 11 25 1
15 12 14 ar
16 12 16 ar
17 13 15 ar
18 13 17 ar
19 14 20 ar
20 15 21 ar
21 16 22 ar
22 17 23 ar
23 18 20 ar
24 18 22 ar
25 19 21 ar
26 19 23 ar
27 10 26 1
28 11 27 1
29 14 28 1
30 15 29 1
31 16 30 1
32 17 31 1
33 20 32 1
34 21 33 1
35 22 34 1
36 23 35 1
37 24 36 1
38 24 37 1
39 25 38 1
40 25 39 1
@<TRIPOS>MOLECULE
FDBD00994
45 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.4779 0.3990 -0.6465 O.3 1 UNK -0.3637
2 N 4.6010 0.7263 -0.0041 N.4 1 UNK 0.2332
3 C 1.7502 0.0901 -0.0920 C.3 1 UNK 0.0695
4 C1 2.2874 1.3194 0.6340 C.3 1 UNK 0.0140
5 C2 2.7129 -0.3328 -1.1979 C.3 1 UNK 0.0140
6 C3 3.7217 1.0996 1.1133 C.3 1 UNK -0.0298
7 C4 4.1341 -0.5023 -0.6623 C.3 1 UNK -0.0298
8 C5 -0.5713 0.1259 0.2721 C.3 1 UNK 0.1090
9 C6 5.9787 0.5660 0.4605 C.3 1 UNK -0.0431
10 C7 -1.6945 1.1260 0.0918 C.ar 1 UNK -0.0145
11 C8 -1.0413 -1.3128 0.1776 C.ar 1 UNK -0.0145
12 C9 -2.4730 1.4693 1.1827 C.ar 1 UNK -0.0558
13 C10 -1.5458 -1.9309 1.3068 C.ar 1 UNK -0.0558
14 C11 -1.9158 1.6733 -1.1593 C.ar 1 UNK -0.0558
15 C12 -0.9544 -1.9706 -1.0354 C.ar 1 UNK -0.0558
16 C13 -3.5072 2.3904 1.0169 C.ar 1 UNK -0.0614
17 C14 -1.9784 -3.2541 1.2200 C.ar 1 UNK -0.0614
18 C15 -2.9500 2.5946 -1.3250 C.ar 1 UNK -0.0614
19 C16 -1.3871 -3.2938 -1.1221 C.ar 1 UNK -0.0614
20 C17 -3.7458 2.9531 -0.2368 C.ar 1 UNK -0.0617
21 C18 -1.8992 -3.9355 0.0057 C.ar 1 UNK -0.0617
22 H 4.5726 1.4800 -0.6908 H 1 UNK 0.2030
23 H1 1.6545 -0.7194 0.6011 H 1 UNK 0.0600
24 H2 1.6649 1.5242 1.4799 H 1 UNK 0.0342
25 H3 2.2823 2.1434 -0.0486 H 1 UNK 0.0342
26 H4 2.7156 0.4156 -1.9626 H 1 UNK 0.0342
27 H5 2.3852 -1.2731 -1.5895 H 1 UNK 0.0342
28 H6 4.0845 2.0033 1.5568 H 1 UNK 0.0815
29 H7 3.7232 0.3033 1.8281 H 1 UNK 0.0815
30 H8 4.1476 -1.3048 0.0454 H 1 UNK 0.0815
31 H9 4.7843 -0.7156 -1.4848 H 1 UNK 0.0815
32 H10 -0.1950 0.2416 1.2670 H 1 UNK 0.0697
33 H11 6.0222 -0.2227 1.1822 H 1 UNK 0.0777
34 H12 6.3124 1.4785 0.9088 H 1 UNK 0.0777
35 H13 6.6093 0.3250 -0.3697 H 1 UNK 0.0777
36 H14 -2.2908 1.0491 2.1075 H 1 UNK 0.0621
37 H15 -1.6015 -1.4201 2.2018 H 1 UNK 0.0621
38 H16 -1.3232 1.4034 -1.9599 H 1 UNK 0.0621
39 H17 -0.5745 -1.4891 -1.8654 H 1 UNK 0.0621
40 H18 -4.0959 2.6556 1.8220 H 1 UNK 0.0618
41 H19 -2.3571 -3.7289 2.0544 H 1 UNK 0.0618
42 H20 -3.1264 3.0110 -2.2526 H 1 UNK 0.0618
43 H21 -1.3284 -3.7981 -2.0206 H 1 UNK 0.0618
44 H22 -4.5110 3.6346 -0.3594 H 1 UNK 0.0618
45 H23 -2.2194 -4.9145 -0.0585 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 1
2 1 8 1
3 2 6 1
4 2 7 1
5 2 9 1
6 3 4 1
7 3 5 1
8 4 6 1
9 5 7 1
10 8 10 1
11 8 11 1
12 10 12 ar
13 10 14 ar
14 11 13 ar
15 11 15 ar
16 12 16 ar
17 13 17 ar
18 14 18 ar
19 15 19 ar
20 16 20 ar
21 17 21 ar
22 18 20 ar
23 19 21 ar
24 2 22 1
25 3 23 1
26 4 24 1
27 4 25 1
28 5 26 1
29 5 27 1
30 6 28 1
31 6 29 1
32 7 30 1
33 7 31 1
34 8 32 1
35 9 33 1
36 9 34 1
37 9 35 1
38 12 36 1
39 13 37 1
40 14 38 1
41 15 39 1
42 16 40 1
43 17 41 1
44 18 42 1
45 19 43 1
46 20 44 1
47 21 45 1
@<TRIPOS>MOLECULE
FDBD00995
46 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.4820 -1.6358 2.4795 Cl 1 UNK -0.0829
2 S -1.2813 1.0013 -1.5678 S.3 1 UNK -0.1275
3 O -1.6354 0.0439 2.7183 O.2 1 UNK -0.2734
4 O1 -5.3256 -0.9998 -0.1037 O.co2 1 UNK -0.5478
5 O2 -5.0798 0.8265 1.2380 O.co2 1 UNK -0.5478
6 O3 1.5874 2.8423 -0.3839 O.2 1 UNK -0.2700
7 O4 5.0382 0.4232 -0.5387 O.2 1 UNK -0.3586
8 N -2.4799 0.9999 0.7325 N.am 1 UNK -0.2761
9 N1 0.6972 1.0620 0.7791 N.am 1 UNK -0.2976
10 N2 4.3554 -0.7869 -0.5155 N.ar 1 UNK -0.0772
11 C -1.5978 1.9060 -0.0088 C.3 1 UNK 0.1003
12 C1 -2.9663 0.2107 -1.4961 C.3 1 UNK 0.0366
13 C2 -3.1886 -0.0378 0.0113 C.3 1 UNK 0.0807
14 C3 -0.5710 1.7234 1.1171 C.3 1 UNK 0.1279
15 C4 -1.6120 0.7885 1.7646 C.2 1 UNK 0.2401
16 C5 -3.9699 1.1793 -2.1367 C.3 1 UNK -0.0486
17 C6 -2.9330 -1.1030 -2.2791 C.3 1 UNK -0.0486
18 C7 -4.6135 0.0047 0.4631 C.2 1 UNK 0.0635
19 C8 1.7032 1.6910 0.0352 C.2 1 UNK 0.2502
20 C9 2.9261 0.9104 -0.1954 C.ar 1 UNK 0.1060
21 C10 3.0774 -0.4588 -0.3056 C.ar 1 UNK 0.1271
22 C11 4.1580 1.4381 -0.3435 C.ar 1 UNK 0.1469
23 C12 2.0690 -1.4828 -0.2228 C.ar 1 UNK 0.0227
24 C13 4.7215 2.7951 -0.3398 C.3 1 UNK -0.0029
25 C14 1.7242 -2.0809 0.9894 C.ar 1 UNK 0.0503
26 C15 1.4292 -1.8727 -1.3994 C.ar 1 UNK -0.0510
27 C16 0.7401 -3.0688 1.0248 C.ar 1 UNK -0.0427
28 C17 0.4449 -2.8604 -1.3641 C.ar 1 UNK -0.0610
29 C18 0.1004 -3.4584 -0.1519 C.ar 1 UNK -0.0603
30 H 0.8455 0.1391 1.0883 H 1 UNK 0.1499
31 H1 -1.7935 2.9094 -0.3245 H 1 UNK 0.0640
32 H2 -2.8383 -1.0301 0.2047 H 1 UNK 0.0576
33 H3 -0.1366 2.5693 1.6077 H 1 UNK 0.0622
34 H4 -3.9860 2.0944 -1.5824 H 1 UNK 0.0244
35 H5 -4.9454 0.7397 -2.1277 H 1 UNK 0.0244
36 H6 -3.6780 1.3791 -3.1465 H 1 UNK 0.0244
37 H7 -2.2311 -1.7710 -1.8252 H 1 UNK 0.0244
38 H8 -2.6386 -0.9087 -3.2893 H 1 UNK 0.0244
39 H9 -3.9060 -1.5481 -2.2705 H 1 UNK 0.0244
40 H10 5.7783 2.7429 -0.4992 H 1 UNK 0.0309
41 H11 4.5256 3.2601 0.6038 H 1 UNK 0.0309
42 H12 4.2709 3.3705 -1.1213 H 1 UNK 0.0309
43 H13 1.6842 -1.4303 -2.2962 H 1 UNK 0.0625
44 H14 0.4853 -3.5114 1.9216 H 1 UNK 0.0632
45 H15 -0.0284 -3.1487 -2.2347 H 1 UNK 0.0618
46 H16 -0.6278 -4.1892 -0.1257 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 25 1
2 2 11 1
3 2 12 1
4 3 15 2
5 4 18 ar
6 5 18 ar
7 6 19 2
8 7 10 ar
9 7 22 ar
10 8 11 1
11 8 13 1
12 8 15 am
13 9 14 1
14 9 19 am
15 10 21 ar
16 11 14 1
17 12 13 1
18 12 16 1
19 12 17 1
20 13 18 1
21 14 15 1
22 19 20 1
23 20 21 ar
24 20 22 ar
25 21 23 1
26 22 24 1
27 23 25 ar
28 23 26 ar
29 25 27 ar
30 26 28 ar
31 27 29 ar
32 28 29 ar
33 9 30 1
34 11 31 1
35 13 32 1
36 14 33 1
37 16 34 1
38 16 35 1
39 16 36 1
40 17 37 1
41 17 38 1
42 17 39 1
43 24 40 1
44 24 41 1
45 24 42 1
46 26 43 1
47 27 44 1
48 28 45 1
49 29 46 1
@<TRIPOS>MOLECULE
FDBD00996
55 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.0443 -1.1347 0.2415 O.3 1 UNK -0.4556
2 O1 1.8380 -0.0459 0.1650 O.2 1 UNK -0.2028
3 O2 -0.5818 0.3452 1.2265 O.2 1 UNK -0.2446
4 O3 4.7345 -2.7857 -0.6555 O.3 1 UNK -0.8281
5 N -5.5493 0.0328 0.1589 N.4 1 UNK 0.2376
6 C -5.3618 1.3067 -0.5496 C.3 1 UNK -0.0318
7 C1 -6.7985 -0.6241 -0.2507 C.3 1 UNK -0.0318
8 C2 -6.5249 2.2631 -0.2819 C.3 1 UNK -0.0123
9 C3 -8.0086 0.2693 0.0270 C.3 1 UNK -0.0123
10 C4 -7.8612 1.6278 -0.6486 C.3 1 UNK -0.0434
11 C5 -4.4072 -0.8522 -0.0692 C.3 1 UNK 0.0032
12 C6 -3.1294 -0.2294 0.4703 C.3 1 UNK 0.1323
13 C7 0.2072 -1.7379 0.3762 C.ar 1 UNK 0.1630
14 C8 -0.8082 -0.7340 0.6668 C.2 1 UNK 0.3485
15 C9 1.5323 -1.3796 0.1261 C.ar 1 UNK 0.3765
16 C10 2.4797 -2.3603 -0.1492 C.ar 1 UNK 0.0674
17 C11 4.1657 -0.4939 -0.3552 C.ar 1 UNK 0.0420
18 C12 3.1434 0.3417 -0.0826 C.ar 1 UNK 0.3654
19 C13 3.8696 -1.9547 -0.4079 C.ar 1 UNK -0.1125
20 C14 -0.1654 -3.0818 0.3498 C.ar 1 UNK -0.0386
21 C15 2.1104 -3.7080 -0.1772 C.ar 1 UNK -0.0465
22 C16 3.3077 1.7999 -0.0102 C.ar 1 UNK 0.0791
23 C17 0.7849 -4.0652 0.0736 C.ar 1 UNK -0.0599
24 C18 5.5955 -0.1096 -0.6053 C.3 1 UNK -0.0318
25 C19 3.1415 2.5789 -1.1557 C.ar 1 UNK -0.0456
26 C20 3.6294 2.4070 1.2041 C.ar 1 UNK -0.0456
27 C21 3.2971 3.9635 -1.0871 C.ar 1 UNK -0.0609
28 C22 3.7849 3.7915 1.2729 C.ar 1 UNK -0.0609
29 C23 3.6187 4.5697 0.1272 C.ar 1 UNK -0.0617
30 H -5.6128 0.2344 1.1568 H 1 UNK 0.2034
31 H1 -5.3011 1.1161 -1.6007 H 1 UNK 0.0814
32 H2 -4.4600 1.7618 -0.1968 H 1 UNK 0.0814
33 H3 -6.9071 -1.5386 0.2942 H 1 UNK 0.0814
34 H4 -6.7522 -0.8155 -1.3024 H 1 UNK 0.0814
35 H5 -6.3886 3.1494 -0.8657 H 1 UNK 0.0317
36 H6 -6.5371 2.4954 0.7625 H 1 UNK 0.0317
37 H7 -8.1002 0.4135 1.0833 H 1 UNK 0.0317
38 H8 -8.8801 -0.2107 -0.3667 H 1 UNK 0.0317
39 H9 -7.9115 1.5008 -1.7098 H 1 UNK 0.0269
40 H10 -8.6518 2.2676 -0.3163 H 1 UNK 0.0269
41 H11 -4.2988 -1.0222 -1.1200 H 1 UNK 0.0848
42 H12 -4.5811 -1.7770 0.4401 H 1 UNK 0.0848
43 H13 -2.9391 0.6951 -0.0336 H 1 UNK 0.0752
44 H14 -3.2309 -0.0401 1.5185 H 1 UNK 0.0752
45 H15 -1.1449 -3.3489 0.5347 H 1 UNK 0.0629
46 H16 2.8139 -4.4347 -0.3822 H 1 UNK 0.0626
47 H17 0.5070 -5.0589 0.0547 H 1 UNK 0.0618
48 H18 5.6949 0.9540 -0.5442 H 1 UNK 0.0280
49 H19 5.8883 -0.4398 -1.5801 H 1 UNK 0.0280
50 H20 6.2222 -0.5692 0.1302 H 1 UNK 0.0280
51 H21 2.9033 2.1306 -2.0542 H 1 UNK 0.0626
52 H22 3.7524 1.8315 2.0518 H 1 UNK 0.0626
53 H23 3.1743 4.5392 -1.9347 H 1 UNK 0.0618
54 H24 4.0229 4.2400 2.1713 H 1 UNK 0.0618
55 H25 3.7337 5.5940 0.1781 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 12 1
2 1 14 1
3 2 15 ar
4 2 18 ar
5 3 14 2
6 4 19 0
7 5 6 1
8 5 7 1
9 5 11 1
10 6 8 1
11 7 9 1
12 8 10 1
13 9 10 1
14 11 12 1
15 13 14 1
16 13 15 ar
17 13 20 ar
18 15 16 ar
19 16 19 ar
20 16 21 ar
21 17 18 ar
22 17 19 ar
23 17 24 1
24 18 22 1
25 20 23 ar
26 21 23 ar
27 22 25 ar
28 22 26 ar
29 25 27 ar
30 26 28 ar
31 27 29 ar
32 28 29 ar
33 5 30 1
34 6 31 1
35 6 32 1
36 7 33 1
37 7 34 1
38 8 35 1
39 8 36 1
40 9 37 1
41 9 38 1
42 10 39 1
43 10 40 1
44 11 41 1
45 11 42 1
46 12 43 1
47 12 44 1
48 20 45 1
49 21 46 1
50 23 47 1
51 24 48 1
52 24 49 1
53 24 50 1
54 25 51 1
55 26 52 1
56 27 53 1
57 28 54 1
58 29 55 1
@<TRIPOS>MOLECULE
FDBD00997
66 69 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -6.4204 2.9267 -0.6182 Cl 1 UNK -0.0835
2 O 4.0806 -0.4335 2.1910 O.2 1 UNK -0.1729
3 O1 3.2695 2.2603 0.8260 O.3 1 UNK -0.4882
4 N -0.9159 -2.4254 0.3892 N.4 1 UNK 0.2376
5 N1 -3.4651 -1.2188 -0.0629 N.pl3 1 UNK -0.3197
6 N2 3.4254 -1.9780 0.5405 N.am 1 UNK 0.1124
7 N3 4.4747 -0.1445 -0.0998 N.am 1 UNK -0.0864
8 N4 3.5353 -2.0383 -0.8237 N.2 1 UNK 0.2222
9 C -1.6962 -2.7630 -0.8075 C.3 1 UNK -0.0158
10 C1 -1.1497 -1.0239 0.7589 C.3 1 UNK -0.0158
11 C2 -3.1945 -2.5714 -0.5595 C.3 1 UNK 0.0525
12 C3 -2.6295 -0.7752 1.0600 C.3 1 UNK 0.0525
13 C4 0.5083 -2.6637 0.1571 C.3 1 UNK -0.0258
14 C5 1.2889 -2.7879 1.4688 C.3 1 UNK 0.0507
15 C6 2.7875 -3.0245 1.2913 C.3 1 UNK 0.2027
16 C7 -4.7526 -0.6825 -0.1764 C.ar 1 UNK 0.0314
17 C8 4.0074 -0.7967 1.0257 C.2 1 UNK 0.6225
18 C9 4.1544 -0.9394 -1.1425 C.2 1 UNK 0.3730
19 C10 -4.9243 0.6941 -0.3215 C.ar 1 UNK -0.0223
20 C11 -5.8640 -1.5248 -0.1484 C.ar 1 UNK -0.0406
21 C12 5.1640 1.1319 -0.1205 C.3 1 UNK 0.1287
22 C13 4.5036 -0.5660 -2.5437 C.3 1 UNK 0.0554
23 C14 -6.2075 1.2284 -0.4386 C.ar 1 UNK 0.0427
24 C15 -7.1472 -0.9907 -0.2654 C.ar 1 UNK -0.0586
25 C16 4.1911 2.2889 -0.2562 C.3 1 UNK 0.1260
26 C17 -7.3189 0.3860 -0.4106 C.ar 1 UNK -0.0433
27 C18 5.8747 -1.0965 -2.9092 C.3 1 UNK -0.0541
28 C19 2.0143 2.7532 0.5815 C.ar 1 UNK 0.1207
29 C20 1.8342 3.7673 -0.3590 C.ar 1 UNK -0.0199
30 C21 0.9170 2.2407 1.2733 C.ar 1 UNK -0.0199
31 C22 0.5566 4.2689 -0.6078 C.ar 1 UNK -0.0583
32 C23 -0.3606 2.7422 1.0244 C.ar 1 UNK -0.0583
33 C24 -0.5409 3.7563 0.0839 C.ar 1 UNK -0.0615
34 H -1.2173 -3.0237 1.1584 H 1 UNK 0.2034
35 H1 -1.5127 -3.7845 -1.0678 H 1 UNK 0.0830
36 H2 -1.3972 -2.1131 -1.6032 H 1 UNK 0.0830
37 H3 -0.8466 -0.3933 -0.0507 H 1 UNK 0.0830
38 H4 -0.5814 -0.8042 1.6385 H 1 UNK 0.0830
39 H5 -3.7251 -2.7224 -1.4763 H 1 UNK 0.0516
40 H6 -3.5166 -3.2799 0.1747 H 1 UNK 0.0516
41 H7 -2.9056 -1.3176 1.9400 H 1 UNK 0.0516
42 H8 -2.7803 0.2734 1.2101 H 1 UNK 0.0516
43 H9 0.9080 -1.8471 -0.4071 H 1 UNK 0.0816
44 H10 0.6071 -3.5864 -0.3757 H 1 UNK 0.0816
45 H11 0.8838 -3.6088 2.0229 H 1 UNK 0.0380
46 H12 1.1856 -1.8512 1.9755 H 1 UNK 0.0380
47 H13 3.2429 -3.0797 2.2580 H 1 UNK 0.1071
48 H14 2.9100 -3.9368 0.7457 H 1 UNK 0.1071
49 H15 -4.1020 1.3173 -0.3422 H 1 UNK 0.0651
50 H16 -5.7369 -2.5433 -0.0411 H 1 UNK 0.0636
51 H17 5.8407 1.1479 -0.9492 H 1 UNK 0.0767
52 H18 5.6905 1.2435 0.8043 H 1 UNK 0.0767
53 H19 4.5031 0.5002 -2.6343 H 1 UNK 0.0386
54 H20 3.7798 -0.9933 -3.2059 H 1 UNK 0.0386
55 H21 -7.9695 -1.6140 -0.2445 H 1 UNK 0.0619
56 H22 4.7307 3.2127 -0.2412 H 1 UNK 0.0735
57 H23 3.6595 2.2023 -1.1808 H 1 UNK 0.0735
58 H24 -8.2683 0.7813 -0.4973 H 1 UNK 0.0632
59 H25 6.6069 -0.6751 -2.2525 H 1 UNK 0.0235
60 H26 6.1039 -0.8268 -3.9190 H 1 UNK 0.0235
61 H27 5.8817 -2.1623 -2.8143 H 1 UNK 0.0235
62 H28 2.6461 4.1465 -0.8708 H 1 UNK 0.0654
63 H29 1.0503 1.4905 1.9693 H 1 UNK 0.0654
64 H30 0.4234 5.0193 -1.3036 H 1 UNK 0.0619
65 H31 -1.1725 2.3629 1.5362 H 1 UNK 0.0619
66 H32 -1.4861 4.1273 -0.1002 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 23 1
2 2 17 2
3 3 25 1
4 3 28 1
5 4 9 1
6 4 10 1
7 4 13 1
8 5 11 1
9 5 12 1
10 5 16 1
11 6 8 1
12 6 15 1
13 6 17 am
14 7 17 am
15 7 18 1
16 7 21 1
17 8 18 2
18 9 11 1
19 10 12 1
20 13 14 1
21 14 15 1
22 16 19 ar
23 16 20 ar
24 18 22 1
25 19 23 ar
26 20 24 ar
27 21 25 1
28 22 27 1
29 23 26 ar
30 24 26 ar
31 28 29 ar
32 28 30 ar
33 29 31 ar
34 30 32 ar
35 31 33 ar
36 32 33 ar
37 4 34 1
38 9 35 1
39 9 36 1
40 10 37 1
41 10 38 1
42 11 39 1
43 11 40 1
44 12 41 1
45 12 42 1
46 13 43 1
47 13 44 1
48 14 45 1
49 14 46 1
50 15 47 1
51 15 48 1
52 19 49 1
53 20 50 1
54 21 51 1
55 21 52 1
56 22 53 1
57 22 54 1
58 24 55 1
59 25 56 1
60 25 57 1
61 26 58 1
62 27 59 1
63 27 60 1
64 27 61 1
65 29 62 1
66 30 63 1
67 31 64 1
68 32 65 1
69 33 66 1
@<TRIPOS>MOLECULE
FDBD00998
46 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.2748 -0.5351 1.3316 S.3 1 UNK -0.1308
2 O 1.2727 3.1313 -1.3485 O.2 1 UNK -0.2731
3 O1 -2.7102 2.4797 1.7543 O.2 1 UNK -0.2692
4 O2 4.6854 1.7388 -0.6515 O.co2 1 UNK -0.5433
5 O3 3.5606 0.7842 -2.3991 O.co2 1 UNK -0.5433
6 O4 -3.0406 -4.2183 -0.8655 O.3 1 UNK -0.5068
7 N 1.7147 1.3333 0.1135 N.am 1 UNK -0.2531
8 N1 -1.3252 1.7444 0.0463 N.am 1 UNK -0.2968
9 N2 -4.9623 1.6561 0.5760 N.4 1 UNK 0.2307
10 C 0.8712 1.1694 1.2839 C.3 1 UNK 0.1041
11 C1 -0.0690 2.2072 0.6337 C.3 1 UNK 0.1285
12 C2 1.0697 2.4000 -0.4077 C.2 1 UNK 0.2438
13 C3 2.7826 0.5399 -0.1663 C.2 1 UNK 0.0638
14 C4 1.9577 -1.2344 1.4574 C.3 1 UNK 0.0224
15 C5 2.9599 -0.6457 0.4660 C.2 1 UNK -0.0146
16 C6 -2.5630 1.9230 0.6675 C.2 1 UNK 0.2665
17 C7 3.6980 1.0181 -1.2167 C.2 1 UNK 0.0862
18 C8 -3.7201 1.3344 -0.1323 C.3 1 UNK 0.0789
19 C9 4.1042 -1.5169 0.2728 C.2 1 UNK -0.0602
20 C10 -3.5375 -0.1563 -0.3291 C.ar 1 UNK 0.0093
21 C11 4.2462 -2.6762 0.9113 C.2 1 UNK -0.0868
22 C12 -3.4642 -0.6624 -1.6141 C.ar 1 UNK -0.0493
23 C13 -3.4484 -0.9767 0.7813 C.ar 1 UNK -0.0493
24 C14 5.4237 -3.5743 0.7185 C.3 1 UNK -0.0465
25 C15 -3.2963 -2.0352 -1.7953 C.ar 1 UNK -0.0197
26 C16 -3.2804 -2.3495 0.6002 C.ar 1 UNK -0.0197
27 C17 -3.2042 -2.8788 -0.6882 C.ar 1 UNK 0.1169
28 H -2.9895 -4.5735 -1.7310 H 1 UNK 0.2921
29 H1 -1.2973 1.2870 -0.8250 H 1 UNK 0.1497
30 H2 -5.0400 2.6674 0.6840 H 1 UNK 0.2005
31 H3 -4.9530 1.2157 1.4960 H 1 UNK 0.2005
32 H4 -5.7584 1.3091 0.0410 H 1 UNK 0.2005
33 H5 1.1746 1.3037 2.3012 H 1 UNK 0.0644
34 H6 -0.5043 2.9884 1.2212 H 1 UNK 0.0622
35 H7 1.8960 -2.2886 1.2852 H 1 UNK 0.0426
36 H8 2.3171 -0.9927 2.4358 H 1 UNK 0.0426
37 H9 -3.7558 1.7580 -1.1142 H 1 UNK 0.1002
38 H10 4.8404 -1.2248 -0.3888 H 1 UNK 0.0618
39 H11 3.5079 -2.9681 1.5706 H 1 UNK 0.0569
40 H12 -3.5329 -0.0324 -2.4286 H 1 UNK 0.0623
41 H13 -3.5055 -0.5781 1.7315 H 1 UNK 0.0623
42 H14 6.0948 -3.1354 0.0100 H 1 UNK 0.0272
43 H15 5.0919 -4.5242 0.3545 H 1 UNK 0.0272
44 H16 5.9280 -3.7067 1.6528 H 1 UNK 0.0272
45 H17 -3.2402 -2.4268 -2.7485 H 1 UNK 0.0654
46 H18 -3.2125 -2.9736 1.4193 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 10 1
2 1 14 1
3 2 12 2
4 3 16 2
5 4 17 ar
6 5 17 ar
7 6 27 1
8 7 10 1
9 7 12 am
10 7 13 1
11 8 11 1
12 8 16 am
13 9 18 1
14 10 11 1
15 11 12 1
16 13 15 2
17 13 17 1
18 14 15 1
19 15 19 1
20 16 18 1
21 18 20 1
22 19 21 2
23 20 22 ar
24 20 23 ar
25 21 24 1
26 22 25 ar
27 23 26 ar
28 25 27 ar
29 26 27 ar
30 6 28 1
31 8 29 1
32 9 30 1
33 9 31 1
34 9 32 1
35 10 33 1
36 11 34 1
37 14 35 1
38 14 36 1
39 18 37 1
40 19 38 1
41 21 39 1
42 22 40 1
43 23 41 1
44 24 42 1
45 24 43 1
46 24 44 1
47 25 45 1
48 26 46 1
@<TRIPOS>MOLECULE
FDBD00999
43 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 0.0744 -0.0868 -0.3163 N.pl3 1 UNK -0.2994
2 N1 4.3434 -0.7767 0.3916 N.4 1 UNK 0.2248
3 C -1.5283 1.2641 1.6994 C.3 1 UNK -0.0219
4 C1 -2.6511 0.4527 1.0741 C.3 1 UNK -0.0219
5 C2 -0.0267 1.3285 -0.3241 C.ar 1 UNK 0.0372
6 C3 -0.9775 -1.0424 -0.2599 C.ar 1 UNK 0.0372
7 C4 1.4389 -0.5867 -0.5487 C.3 1 UNK 0.0221
8 C5 -0.7895 2.0190 0.6324 C.ar 1 UNK -0.0257
9 C6 -2.2390 -0.8048 0.3383 C.ar 1 UNK -0.0257
10 C7 1.9492 -1.3524 0.6716 C.3 1 UNK 0.0035
11 C8 0.6525 2.0933 -1.2975 C.ar 1 UNK -0.0401
12 C9 -0.7993 -2.3103 -0.8764 C.ar 1 UNK -0.0401
13 C10 -0.8596 3.4234 0.6061 C.ar 1 UNK -0.0568
14 C11 -3.2473 -1.7986 0.2688 C.ar 1 UNK -0.0568
15 C12 3.3870 -1.8660 0.5465 C.3 1 UNK -0.0325
16 C13 0.5767 3.4871 -1.3189 C.ar 1 UNK -0.0600
17 C14 -1.7997 -3.2847 -0.9157 C.ar 1 UNK -0.0600
18 C15 -0.1798 4.1532 -0.3647 C.ar 1 UNK -0.0614
19 C16 -3.0310 -3.0261 -0.3453 C.ar 1 UNK -0.0614
20 C17 5.7066 -1.2859 0.3386 C.3 1 UNK -0.0449
21 H 4.2553 -0.1398 1.1834 H 1 UNK 0.2011
22 H1 4.1434 -0.2891 -0.4817 H 1 UNK 0.2011
23 H2 -0.8512 0.6051 2.2015 H 1 UNK 0.0317
24 H3 -1.9428 1.9585 2.4001 H 1 UNK 0.0317
25 H4 -3.1623 1.0850 0.3785 H 1 UNK 0.0317
26 H5 -3.2538 0.1201 1.8932 H 1 UNK 0.0317
27 H6 2.0885 0.2417 -0.7404 H 1 UNK 0.0470
28 H7 1.4240 -1.2492 -1.3888 H 1 UNK 0.0470
29 H8 1.3070 -2.1934 0.8305 H 1 UNK 0.0332
30 H9 1.9442 -0.6605 1.4878 H 1 UNK 0.0332
31 H10 1.2194 1.6096 -2.0114 H 1 UNK 0.0636
32 H11 0.1107 -2.5209 -1.3152 H 1 UNK 0.0636
33 H12 -1.4221 3.9189 1.3154 H 1 UNK 0.0621
34 H13 -4.1705 -1.6045 0.6872 H 1 UNK 0.0621
35 H14 3.6340 -2.4201 1.4279 H 1 UNK 0.0814
36 H15 3.4434 -2.4826 -0.3262 H 1 UNK 0.0814
37 H16 1.0822 4.0212 -2.0429 H 1 UNK 0.0618
38 H17 -1.6195 -4.1941 -1.3691 H 1 UNK 0.0618
39 H18 -0.2379 5.1835 -0.3750 H 1 UNK 0.0618
40 H19 -3.7802 -3.7352 -0.3749 H 1 UNK 0.0618
41 H20 5.9307 -1.8006 1.2495 H 1 UNK 0.0777
42 H21 6.3875 -0.4701 0.2131 H 1 UNK 0.0777
43 H22 5.8033 -1.9612 -0.4857 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 5 1
2 1 6 1
3 1 7 1
4 2 15 1
5 2 20 1
6 3 4 1
7 3 8 1
8 4 9 1
9 5 8 ar
10 5 11 ar
11 6 9 ar
12 6 12 ar
13 7 10 1
14 8 13 ar
15 9 14 ar
16 10 15 1
17 11 16 ar
18 12 17 ar
19 13 18 ar
20 14 19 ar
21 16 18 ar
22 17 19 ar
23 2 21 1
24 2 22 1
25 3 23 1
26 3 24 1
27 4 25 1
28 4 26 1
29 7 27 1
30 7 28 1
31 10 29 1
32 10 30 1
33 11 31 1
34 12 32 1
35 13 33 1
36 14 34 1
37 15 35 1
38 15 36 1
39 16 37 1
40 17 38 1
41 18 39 1
42 19 40 1
43 20 41 1
44 20 42 1
45 20 43 1
@<TRIPOS>MOLECULE
FDBD01000
43 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -2.9484 1.3690 -2.5739 Cl 1 UNK -0.0831
2 Cl1 6.4792 -1.0440 0.2440 Cl 1 UNK -0.0824
3 Cl2 -1.9851 5.6894 0.4883 Cl 1 UNK -0.0835
4 S 3.6810 -2.0745 -1.3310 S.2 1 UNK -0.0948
5 O -0.6043 -0.7213 -0.0960 O.3 1 UNK -0.3610
6 N -2.8115 -2.4448 0.7545 N.4 1 UNK -0.1848
7 N1 -3.5105 -4.4289 0.0892 N.4 1 UNK -0.3096
8 C -1.9519 -0.2796 -0.1676 C.3 1 UNK 0.1444
9 C1 -2.7681 -0.9967 0.9173 C.3 1 UNK 0.1820
10 C2 -1.9721 1.2263 -0.0332 C.3 1 UNK 0.0056
11 C3 0.1853 -0.1528 -1.1366 C.3 1 UNK 0.0748
12 C4 1.5833 -0.6395 -1.0253 C.ar 1 UNK -0.0071
13 C5 2.6040 0.0177 -0.2593 C.ar 1 UNK -0.0041
14 C6 -2.4074 2.0310 -1.0744 C.3 1 UNK 0.0482
15 C7 -1.5408 1.7726 1.1662 C.3 1 UNK -0.0531
16 C8 3.8188 -0.6701 -0.3400 C.ar 1 UNK 0.0379
17 C9 2.0333 -1.7777 -1.6511 C.ar 1 UNK -0.0178
18 C10 -1.9289 -3.3296 1.2840 C.3 1 UNK 0.1887
19 C11 -3.7426 -3.1358 0.0474 C.3 1 UNK 0.2454
20 C12 2.5535 1.1977 0.5216 C.ar 1 UNK -0.0531
21 C13 -2.4115 3.4166 -0.9129 C.3 1 UNK -0.0247
22 C14 -1.5449 3.1580 1.3275 C.3 1 UNK -0.0430
23 C15 4.9699 -0.2133 0.3315 C.ar 1 UNK 0.0552
24 C16 -1.9803 3.9800 0.2880 C.3 1 UNK 0.0424
25 C17 -2.3814 -4.5566 0.8590 C.3 1 UNK 0.0703
26 C18 3.6933 1.6532 1.1892 C.ar 1 UNK -0.0597
27 C19 4.8880 0.9538 1.0935 C.ar 1 UNK -0.0423
28 H -4.0315 -5.1471 -0.3374 H 1 UNK 0.1705
29 H1 -2.4012 -0.5218 -1.1080 H 1 UNK 0.0711
30 H2 -2.3323 -0.7764 1.8694 H 1 UNK 0.1061
31 H3 -3.7745 -0.6421 0.8381 H 1 UNK 0.1061
32 H4 0.1719 0.9137 -1.0513 H 1 UNK 0.0610
33 H5 -0.2166 -0.4419 -2.0852 H 1 UNK 0.0610
34 H6 -1.2199 1.1599 1.9321 H 1 UNK 0.0622
35 H7 1.4431 -2.3813 -2.2447 H 1 UNK 0.0697
36 H8 -1.1053 -3.1274 1.8720 H 1 UNK 0.1392
37 H9 -4.5308 -2.7016 -0.4577 H 1 UNK 0.1598
38 H10 1.6694 1.7246 0.5982 H 1 UNK 0.0624
39 H11 -2.7336 4.0248 -1.6819 H 1 UNK 0.0647
40 H12 -1.2258 3.5750 2.2159 H 1 UNK 0.0632
41 H13 -1.9308 -5.4561 1.0889 H 1 UNK 0.0869
42 H14 3.6464 2.5141 1.7563 H 1 UNK 0.0618
43 H15 5.7239 1.2996 1.5903 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 14 1
2 2 23 1
3 3 24 1
4 4 16 ar
5 4 17 ar
6 5 8 1
7 5 11 1
8 6 9 1
9 6 18 1
10 6 19 1
11 7 19 1
12 7 25 1
13 8 9 1
14 8 10 1
15 10 14 1
16 10 15 1
17 11 12 1
18 12 13 ar
19 12 17 ar
20 13 16 ar
21 13 20 ar
22 14 21 1
23 15 22 1
24 16 23 ar
25 18 25 1
26 20 26 ar
27 21 24 1
28 22 24 1
29 23 27 ar
30 26 27 ar
31 7 28 1
32 8 29 1
33 9 30 1
34 9 31 1
35 11 32 1
36 11 33 1
37 15 34 1
38 17 35 1
39 18 36 1
40 19 37 1
41 20 38 1
42 21 39 1
43 22 40 1
44 25 41 1
45 26 42 1
46 27 43 1
@<TRIPOS>MOLECULE
FDBD01001
35 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.7612 3.3131 0.1542 S.2 1 UNK -0.0181
2 O 1.5497 -1.2159 1.7470 O.2 1 UNK -0.2743
3 O1 -0.2868 0.2903 -2.3132 O.2 1 UNK -0.2743
4 N 1.9641 0.9068 0.9822 N.am 1 UNK -0.2667
5 N1 1.0467 1.6591 -1.0441 N.am 1 UNK -0.2667
6 C 0.1120 -0.3618 -0.0107 C.3 1 UNK 0.1291
7 C1 -1.1358 0.1378 0.7393 C.3 1 UNK -0.0212
8 C2 -2.3991 0.1217 -0.1412 C.3 1 UNK -0.0493
9 C3 -0.1084 -1.8163 -0.4508 C.3 1 UNK -0.0123
10 C4 -1.3661 -0.7193 1.9866 C.3 1 UNK -0.0610
11 C5 1.2782 -0.2983 0.9730 C.2 1 UNK 0.2341
12 C6 0.2753 0.5242 -1.2436 C.2 1 UNK 0.2341
13 C7 -3.6400 0.6760 0.5626 C.3 1 UNK -0.0556
14 C8 1.1357 -2.3823 -1.0503 C.2 1 UNK -0.0897
15 C9 1.8711 1.9031 0.0337 C.2 1 UNK 0.1429
16 C10 -4.8407 0.7043 -0.3714 C.3 1 UNK -0.0653
17 C11 1.7829 -3.4423 -0.5534 C.2 1 UNK -0.1026
18 H 2.5753 1.0660 1.7374 H 1 UNK 0.1565
19 H1 1.0014 2.3565 -1.7376 H 1 UNK 0.1565
20 H2 -0.9538 1.1550 1.0169 H 1 UNK 0.0313
21 H3 -2.5972 -0.8891 -0.4311 H 1 UNK 0.0268
22 H4 -2.2050 0.7541 -0.9822 H 1 UNK 0.0268
23 H5 -0.8937 -1.8481 -1.1769 H 1 UNK 0.0322
24 H6 -0.3714 -2.3985 0.4075 H 1 UNK 0.0322
25 H7 -1.5466 -1.7327 1.6946 H 1 UNK 0.0233
26 H8 -2.2130 -0.3467 2.5240 H 1 UNK 0.0233
27 H9 -0.4996 -0.6775 2.6130 H 1 UNK 0.0233
28 H10 -3.4352 1.6716 0.8969 H 1 UNK 0.0263
29 H11 -3.8714 0.0382 1.3900 H 1 UNK 0.0263
30 H12 1.5181 -1.9305 -1.8957 H 1 UNK 0.0567
31 H13 -4.6280 1.3383 -1.2067 H 1 UNK 0.0230
32 H14 -5.6929 1.0812 0.1545 H 1 UNK 0.0230
33 H15 -5.0457 -0.2867 -0.7189 H 1 UNK 0.0230
34 H16 1.4255 -3.9159 0.2910 H 1 UNK 0.0532
35 H17 2.6397 -3.7865 -1.0144 H 1 UNK 0.0532
@<TRIPOS>BOND
1 1 15 2
2 2 11 2
3 3 12 2
4 4 11 am
5 4 15 1
6 5 12 am
7 5 15 1
8 6 7 1
9 6 9 1
10 6 11 1
11 6 12 1
12 7 8 1
13 7 10 1
14 8 13 1
15 9 14 1
16 13 16 1
17 14 17 2
18 4 18 1
19 5 19 1
20 7 20 1
21 8 21 1
22 8 22 1
23 9 23 1
24 9 24 1
25 10 25 1
26 10 26 1
27 10 27 1
28 13 28 1
29 13 29 1
30 14 30 1
31 16 31 1
32 16 32 1
33 16 33 1
34 17 34 1
35 17 35 1
@<TRIPOS>MOLECULE
FDBD01002
49 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 1.3953 -2.6702 -0.1828 F 1 UNK -0.2019
2 O -3.6642 -2.6129 -0.3086 O.2 1 UNK -0.2861
3 O1 5.5044 -2.0454 -0.1122 O.2 1 UNK -0.3971
4 O2 -6.0418 -1.7891 0.4583 O.co2 1 UNK -0.5443
5 O3 -6.5511 0.2668 -0.4043 O.co2 1 UNK -0.5443
6 N -2.4988 1.2423 0.2437 N.4 1 UNK -0.1788
7 N1 2.0901 -0.0623 0.1886 N.3 1 UNK -0.3078
8 N2 -0.1700 0.5841 0.2186 N.4 1 UNK -0.2873
9 N3 5.5850 -0.6610 0.0883 N.2 1 UNK -0.0922
10 N4 4.5628 3.5699 -0.1206 N.4 1 UNK 0.2190
11 C -2.1258 2.6509 0.4807 C.3 1 UNK 0.1629
12 C1 -2.6062 3.7351 -0.4280 C.3 1 UNK 0.0159
13 C2 -1.1560 3.3499 -0.4157 C.3 1 UNK 0.0159
14 C3 -1.4838 0.2461 0.1385 C.3 1 UNK 0.2957
15 C4 4.0825 1.2523 0.4535 C.3 1 UNK 0.0577
16 C5 2.5756 1.3181 0.1692 C.3 1 UNK 0.0269
17 C6 3.1580 -1.0447 0.0823 C.3 1 UNK 0.0555
18 C7 -3.8305 0.8879 0.1968 C.3 1 UNK 0.1859
19 C8 4.3864 -0.1926 0.1814 C.2 1 UNK 0.0843
20 C9 0.7512 -0.4004 0.1085 C.3 1 UNK 0.1399
21 C10 -1.8718 -1.0904 -0.0507 C.3 1 UNK 0.1154
22 C11 4.8876 2.2048 -0.4115 C.3 1 UNK -0.0257
23 C12 -4.2966 -0.3549 0.0217 C.3 1 UNK 0.1081
24 C13 -3.3094 -1.4546 -0.1294 C.2 1 UNK 0.2085
25 C14 0.4432 -1.7343 -0.0806 C.3 1 UNK 0.1623
26 C15 -0.8968 -2.0834 -0.1611 C.3 1 UNK -0.0043
27 C16 -5.7454 -0.5584 -0.0109 C.2 1 UNK 0.0811
28 C17 6.8261 -2.5538 -0.2137 C.3 1 UNK 0.1072
29 H 0.1040 1.5201 0.3531 H 1 UNK 0.1728
30 H1 5.1176 4.1855 -0.7153 H 1 UNK 0.1994
31 H2 4.7686 3.7671 0.8588 H 1 UNK 0.1994
32 H3 3.5710 3.7287 -0.2982 H 1 UNK 0.1994
33 H4 -2.1833 2.4668 1.5332 H 1 UNK 0.1068
34 H5 -2.9136 4.6764 -0.0226 H 1 UNK 0.0332
35 H6 -3.3629 3.8127 -1.1806 H 1 UNK 0.0332
36 H7 -0.7320 2.8340 -1.2517 H 1 UNK 0.0332
37 H8 -0.2342 3.8740 -0.2724 H 1 UNK 0.0332
38 H9 4.3457 1.5610 1.4436 H 1 UNK 0.0430
39 H10 2.0817 1.8946 0.9233 H 1 UNK 0.0472
40 H11 2.3790 1.7849 -0.7733 H 1 UNK 0.0472
41 H12 3.1185 -1.5602 -0.8545 H 1 UNK 0.0527
42 H13 3.1086 -1.8134 0.8250 H 1 UNK 0.0527
43 H14 -4.5254 1.6431 0.3057 H 1 UNK 0.1385
44 H15 5.9298 2.0472 -0.2273 H 1 UNK 0.0820
45 H16 4.6522 2.0119 -1.4373 H 1 UNK 0.0820
46 H17 -1.1706 -3.0685 -0.3014 H 1 UNK 0.0657
47 H18 6.7903 -3.6121 -0.3675 H 1 UNK 0.0687
48 H19 7.3599 -2.3425 0.6893 H 1 UNK 0.0687
49 H20 7.3242 -2.0900 -1.0393 H 1 UNK 0.0687
@<TRIPOS>BOND
1 1 25 1
2 2 24 2
3 3 9 1
4 3 28 1
5 4 27 ar
6 5 27 ar
7 6 11 1
8 6 14 1
9 6 18 1
10 7 16 1
11 7 17 1
12 7 20 1
13 8 14 1
14 8 20 1
15 9 19 2
16 10 22 1
17 11 12 1
18 11 13 1
19 12 13 1
20 14 21 1
21 15 16 1
22 15 19 1
23 15 22 1
24 17 19 1
25 18 23 1
26 20 25 1
27 21 24 1
28 21 26 1
29 23 24 1
30 23 27 1
31 25 26 1
32 8 29 1
33 10 30 1
34 10 31 1
35 10 32 1
36 11 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 15 38 1
42 16 39 1
43 16 40 1
44 17 41 1
45 17 42 1
46 18 43 1
47 22 44 1
48 22 45 1
49 26 46 1
50 28 47 1
51 28 48 1
52 28 49 1
@<TRIPOS>MOLECULE
FDBD01003
35 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -3.0766 2.9472 -0.1114 Cl 1 UNK -0.0835
2 O 0.1193 -2.2961 0.7907 O.2 1 UNK -0.2860
3 N 2.0392 -0.0989 0.6779 N.4 1 UNK 0.2383
4 C 3.1953 0.6385 0.1576 C.3 1 UNK -0.0197
5 C1 1.1375 -0.4630 -0.4018 C.3 1 UNK 0.0390
6 C2 3.6897 1.6008 1.2429 C.3 1 UNK -0.0193
7 C3 4.2967 -0.3668 -0.1952 C.3 1 UNK -0.0193
8 C4 2.7780 1.4230 -1.0918 C.3 1 UNK -0.0193
9 C5 1.8685 -1.3505 -1.4006 C.3 1 UNK -0.0142
10 C6 -0.0339 -1.2181 0.2169 C.2 1 UNK 0.2100
11 C7 -1.4113 -0.6518 0.1141 C.ar 1 UNK 0.0245
12 C8 -1.5603 0.7148 0.0585 C.ar 1 UNK -0.0327
13 C9 -2.4784 -1.5198 0.0780 C.ar 1 UNK -0.0510
14 C10 -2.8476 1.2430 -0.0388 C.ar 1 UNK 0.0416
15 C11 -3.7657 -0.9919 -0.0192 C.ar 1 UNK -0.0597
16 C12 -3.9503 0.3896 -0.0777 C.ar 1 UNK -0.0433
17 H 1.5410 0.4876 1.3474 H 1 UNK 0.2026
18 H1 2.3693 -0.9504 1.1323 H 1 UNK 0.2026
19 H2 0.7885 0.4059 -0.9196 H 1 UNK 0.0933
20 H3 3.9781 1.0433 2.1095 H 1 UNK 0.0287
21 H4 2.9049 2.2808 1.5011 H 1 UNK 0.0287
22 H5 4.5313 2.1503 0.8759 H 1 UNK 0.0287
23 H6 4.5801 -0.9082 0.6831 H 1 UNK 0.0287
24 H7 5.1465 0.1562 -0.5815 H 1 UNK 0.0287
25 H8 3.9326 -1.0503 -0.9336 H 1 UNK 0.0287
26 H9 2.0093 2.1213 -0.8342 H 1 UNK 0.0287
27 H10 2.4098 0.7444 -1.8326 H 1 UNK 0.0287
28 H11 3.6237 1.9508 -1.4805 H 1 UNK 0.0287
29 H12 2.2268 -2.2274 -0.9030 H 1 UNK 0.0289
30 H13 2.6952 -0.8135 -1.8166 H 1 UNK 0.0289
31 H14 1.1970 -1.6341 -2.1839 H 1 UNK 0.0289
32 H15 -0.7368 1.3361 0.0882 H 1 UNK 0.0639
33 H16 -2.3293 -2.5400 0.1219 H 1 UNK 0.0625
34 H17 -4.5816 -1.6232 -0.0478 H 1 UNK 0.0618
35 H18 -4.9028 0.7803 -0.1498 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 14 1
2 2 10 2
3 3 4 1
4 3 5 1
5 4 6 1
6 4 7 1
7 4 8 1
8 5 9 1
9 5 10 1
10 10 11 1
11 11 12 ar
12 11 13 ar
13 12 14 ar
14 13 15 ar
15 14 16 ar
16 15 16 ar
17 3 17 1
18 3 18 1
19 5 19 1
20 6 20 1
21 6 21 1
22 6 22 1
23 7 23 1
24 7 24 1
25 7 25 1
26 8 26 1
27 8 27 1
28 8 28 1
29 9 29 1
30 9 30 1
31 9 31 1
32 12 32 1
33 13 33 1
34 15 34 1
35 16 35 1
@<TRIPOS>MOLECULE
FDBD01004
50 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.7662 2.2728 0.0221 O.3 1 UNK -0.4913
2 O1 4.8486 -2.5156 -0.0344 O.3 1 UNK -0.4913
3 O2 6.1896 -0.0995 0.1562 O.3 1 UNK -0.4885
4 N 0.6645 -0.1869 -0.4924 N.pl3 1 UNK -0.3395
5 N1 -5.6194 -0.3330 -1.1825 N.ar 1 UNK -0.2146
6 N2 -5.9352 -0.3432 1.2064 N.ar 1 UNK -0.1995
7 N3 -4.1905 0.1178 2.6691 N.pl3 1 UNK -0.3425
8 N4 -7.7149 -0.8130 -0.2429 N.pl3 1 UNK -0.3274
9 C -1.5980 0.6512 -0.6961 C.ar 1 UNK -0.0267
10 C1 -2.4105 0.4858 0.4210 C.ar 1 UNK -0.0333
11 C2 -0.1516 1.0040 -0.5715 C.3 1 UNK 0.0346
12 C3 -3.7670 0.1539 0.2607 C.ar 1 UNK 0.0432
13 C4 -4.3233 -0.0157 -1.0177 C.ar 1 UNK 0.0781
14 C5 -2.1372 0.4858 -1.9671 C.ar 1 UNK -0.0548
15 C6 -3.4872 0.1558 -2.1183 C.ar 1 UNK -0.0352
16 C7 -1.7523 0.6815 1.7540 C.3 1 UNK -0.0387
17 C8 2.0394 -0.1651 -0.3312 C.ar 1 UNK 0.0346
18 C9 -4.6333 -0.0255 1.3354 C.ar 1 UNK 0.1293
19 C10 2.7786 -1.3614 -0.2612 C.ar 1 UNK 0.0048
20 C11 2.7369 1.0540 -0.2325 C.ar 1 UNK 0.0048
21 C12 4.1220 1.0759 -0.0699 C.ar 1 UNK 0.1669
22 C13 4.1637 -1.3396 -0.0981 C.ar 1 UNK 0.1669
23 C14 4.8355 -0.1210 -0.0025 C.ar 1 UNK 0.2036
24 C15 -6.3549 -0.4796 -0.0618 C.ar 1 UNK 0.2148
25 C16 4.9245 2.8249 1.3275 C.3 1 UNK 0.0790
26 C17 5.0266 -3.0926 1.2577 C.3 1 UNK 0.0790
27 C18 6.9796 -0.0716 -1.0302 C.3 1 UNK 0.0791
28 H 0.2177 -1.0618 -0.5567 H 1 UNK 0.1464
29 H1 -4.8208 -0.0137 3.4139 H 1 UNK 0.1437
30 H2 -3.2516 0.3492 2.8539 H 1 UNK 0.1437
31 H3 -8.0774 -0.9256 -1.1513 H 1 UNK 0.1452
32 H4 -8.3007 -0.9328 0.5392 H 1 UNK 0.1452
33 H5 0.1445 1.5756 -1.4262 H 1 UNK 0.0511
34 H6 -0.0142 1.5730 0.3242 H 1 UNK 0.0511
35 H7 -1.5399 0.6068 -2.8000 H 1 UNK 0.0622
36 H8 -3.8734 0.0364 -3.0678 H 1 UNK 0.0639
37 H9 -0.7208 0.9265 1.6099 H 1 UNK 0.0278
38 H10 -1.8283 -0.2201 2.3251 H 1 UNK 0.0278
39 H11 -2.2382 1.4777 2.2782 H 1 UNK 0.0278
40 H12 2.2888 -2.2670 -0.3315 H 1 UNK 0.0674
41 H13 2.2161 1.9436 -0.2811 H 1 UNK 0.0674
42 H14 5.4425 3.7587 1.2594 H 1 UNK 0.0660
43 H15 5.4879 2.1480 1.9351 H 1 UNK 0.0660
44 H16 3.9619 2.9822 1.7674 H 1 UNK 0.0660
45 H17 5.5762 -4.0062 1.1677 H 1 UNK 0.0660
46 H18 4.0702 -3.2931 1.6936 H 1 UNK 0.0660
47 H19 5.5669 -2.4113 1.8812 H 1 UNK 0.0660
48 H20 8.0168 -0.0568 -0.7678 H 1 UNK 0.0660
49 H21 6.7424 0.8049 -1.5961 H 1 UNK 0.0660
50 H22 6.7726 -0.9420 -1.6171 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 21 1
2 1 25 1
3 2 22 1
4 2 26 1
5 3 23 1
6 3 27 1
7 4 11 1
8 4 17 1
9 5 13 ar
10 5 24 ar
11 6 18 ar
12 6 24 ar
13 7 18 1
14 8 24 1
15 9 10 ar
16 9 11 1
17 9 14 ar
18 10 12 ar
19 10 16 1
20 12 13 ar
21 12 18 ar
22 13 15 ar
23 14 15 ar
24 17 19 ar
25 17 20 ar
26 19 22 ar
27 20 21 ar
28 21 23 ar
29 22 23 ar
30 4 28 1
31 7 29 1
32 7 30 1
33 8 31 1
34 8 32 1
35 11 33 1
36 11 34 1
37 14 35 1
38 15 36 1
39 16 37 1
40 16 38 1
41 16 39 1
42 19 40 1
43 20 41 1
44 25 42 1
45 25 43 1
46 25 44 1
47 26 45 1
48 26 46 1
49 26 47 1
50 27 48 1
51 27 49 1
52 27 50 1
@<TRIPOS>MOLECULE
FDBD01005
30 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br -0.3938 2.6054 0.6726 Br 1 UNK -0.0498
2 N 1.8077 -0.4194 0.2389 N.4 1 UNK 0.2421
3 C 0.6557 -0.3614 1.2316 C.3 1 UNK -0.0036
4 C1 1.8073 0.8414 -0.6134 C.3 1 UNK -0.0332
5 C2 1.6436 -1.6382 -0.6579 C.3 1 UNK -0.0412
6 C3 3.1246 -0.5198 0.9953 C.3 1 UNK -0.0412
7 C4 -0.6867 -0.2610 0.5691 C.ar 1 UNK 0.0111
8 C5 2.9545 0.7777 -1.5978 C.3 1 UNK -0.0244
9 C6 -1.2637 0.9694 0.2677 C.ar 1 UNK 0.0261
10 C7 -1.3505 -1.4451 0.2593 C.ar 1 UNK -0.0525
11 C8 -2.5143 1.0163 -0.3483 C.ar 1 UNK -0.0473
12 C9 -2.6012 -1.3980 -0.3566 C.ar 1 UNK -0.0613
13 C10 -3.1831 -0.1673 -0.6604 C.ar 1 UNK -0.0607
14 H 0.7903 0.4941 1.8600 H 1 UNK 0.0868
15 H1 0.6689 -1.2742 1.7898 H 1 UNK 0.0868
16 H2 1.9233 1.6988 0.0161 H 1 UNK 0.0812
17 H3 0.8816 0.9153 -1.1449 H 1 UNK 0.0812
18 H4 0.7178 -1.5677 -1.1897 H 1 UNK 0.0778
19 H5 1.6440 -2.5246 -0.0586 H 1 UNK 0.0778
20 H6 2.4536 -1.6791 -1.3558 H 1 UNK 0.0778
21 H7 3.2400 0.3370 1.6258 H 1 UNK 0.0778
22 H8 3.9346 -0.5607 0.2973 H 1 UNK 0.0778
23 H9 3.1250 -1.4062 1.5946 H 1 UNK 0.0778
24 H10 3.8789 0.7038 -1.0640 H 1 UNK 0.0281
25 H11 2.9591 1.6635 -2.1980 H 1 UNK 0.0281
26 H12 2.8369 -0.0793 -2.2276 H 1 UNK 0.0281
27 H13 -0.9185 -2.3548 0.4847 H 1 UNK 0.0622
28 H14 -2.9448 1.9269 -0.5732 H 1 UNK 0.0629
29 H15 -3.0960 -2.2737 -0.5875 H 1 UNK 0.0618
30 H16 -4.1084 -0.1324 -1.1161 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 1
2 2 3 1
3 2 4 1
4 2 5 1
5 2 6 1
6 3 7 1
7 4 8 1
8 7 9 ar
9 7 10 ar
10 9 11 ar
11 10 12 ar
12 11 13 ar
13 12 13 ar
14 3 14 1
15 3 15 1
16 4 16 1
17 4 17 1
18 5 18 1
19 5 19 1
20 5 20 1
21 6 21 1
22 6 22 1
23 6 23 1
24 8 24 1
25 8 25 1
26 8 26 1
27 10 27 1
28 11 28 1
29 12 29 1
30 13 30 1
@<TRIPOS>MOLECULE
FDBD01006
8 7 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br 1.8251 -1.4119 -0.0431 Br 1 UNK -0.0614
2 Cl 1.4929 1.6011 -0.0491 Cl 1 UNK -0.1001
3 F -1.4418 0.9828 0.4379 F 1 UNK -0.1682
4 F1 -0.7146 -0.0521 -1.3396 F 1 UNK -0.1682
5 F2 -1.2388 -1.1818 0.4537 F 1 UNK -0.1682
6 C -0.6665 -0.0400 0.0097 C.3 1 UNK 0.4154
7 C1 0.7437 0.1019 0.5305 C.3 1 UNK 0.1831
8 H 0.6950 0.1308 1.5990 H 1 UNK 0.0676
@<TRIPOS>BOND
1 1 7 1
2 2 7 1
3 3 6 1
4 4 6 1
5 5 6 1
6 6 7 1
7 7 8 1
@<TRIPOS>MOLECULE
FDBD01007
58 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.9784 -2.9533 0.3176 O.3 1 UNK -0.3914
2 H 3.1300 -2.4906 0.2343 H 1 UNK 0.2098
3 C 5.0304 -1.9967 0.4649 C.3 1 UNK 0.0613
4 H1 4.8072 -1.4004 1.3249 H 1 UNK 0.0597
5 C1 6.3863 -2.7188 0.5985 C.3 1 UNK 0.0001
6 H2 6.7530 -2.6622 1.6021 H 1 UNK 0.0315
7 H3 6.2785 -3.7533 0.3475 H 1 UNK 0.0315
8 C2 7.3589 -2.0325 -0.3847 C.3 1 UNK 0.0641
9 H4 8.2931 -1.7952 0.0800 H 1 UNK 0.0600
10 O1 7.5946 -2.9087 -1.4895 O.3 1 UNK -0.3911
11 H5 8.2052 -2.4856 -2.1132 H 1 UNK 0.2098
12 C3 6.6378 -0.7693 -0.8903 C.3 1 UNK 0.0087
13 H6 6.9195 -0.4597 -1.8750 H 1 UNK 0.0372
14 C4 6.9598 0.3667 0.0387 C.2 1 UNK -0.0796
15 H7 7.0753 0.1841 1.0478 H 1 UNK 0.0573
16 C5 7.0980 1.6094 -0.4276 C.2 1 UNK -0.0595
17 H8 6.9867 1.7894 -1.4377 H 1 UNK 0.0594
18 C6 7.4129 2.7482 0.4965 C.3 1 UNK 0.0734
19 H9 7.7395 2.3711 1.4431 H 1 UNK 0.0637
20 C7 8.5294 3.6085 -0.1238 C.3 1 UNK -0.0232
21 H10 9.3671 2.9854 -0.3580 H 1 UNK 0.0293
22 H11 8.1656 4.0733 -1.0162 H 1 UNK 0.0293
23 C8 8.9668 4.6943 0.8765 C.3 1 UNK -0.0504
24 H12 8.1186 5.2815 1.1607 H 1 UNK 0.0266
25 H13 9.3859 4.2314 1.7454 H 1 UNK 0.0266
26 C9 10.0226 5.6005 0.2172 C.3 1 UNK -0.0532
27 H14 10.8806 5.0169 -0.0439 H 1 UNK 0.0265
28 H15 9.6109 6.0441 -0.6652 H 1 UNK 0.0265
29 C10 10.4362 6.7082 1.2034 C.3 1 UNK -0.0559
30 H16 9.5754 7.2812 1.4782 H 1 UNK 0.0263
31 H17 10.8636 6.2653 2.0787 H 1 UNK 0.0263
32 C11 11.4739 7.6284 0.5345 C.3 1 UNK -0.0653
33 H18 11.0463 8.0713 -0.3406 H 1 UNK 0.0230
34 H19 11.7620 8.3983 1.2195 H 1 UNK 0.0230
35 H20 12.3345 7.0550 0.2598 H 1 UNK 0.0230
36 O2 6.2373 3.5417 0.6822 O.3 1 UNK -0.3878
37 H21 5.5371 2.9958 1.0729 H 1 UNK 0.2102
38 C12 5.1487 -1.1522 -0.8152 C.3 1 UNK -0.0029
39 H22 4.8389 -1.6871 -1.6886 H 1 UNK 0.0335
40 C13 4.2202 0.0774 -0.7708 C.3 1 UNK -0.0290
41 H23 4.2948 0.5441 0.1892 H 1 UNK 0.0311
42 H24 4.5124 0.7717 -1.5307 H 1 UNK 0.0311
43 C14 2.8021 -0.3528 -1.0063 C.2 1 UNK -0.0876
44 H25 2.4857 -0.5599 -1.9665 H 1 UNK 0.0569
45 C15 1.9442 -0.4712 0.0096 C.2 1 UNK -0.0879
46 H26 2.2600 -0.2646 0.9701 H 1 UNK 0.0569
47 C16 0.5267 -0.9009 -0.2280 C.3 1 UNK -0.0343
48 H27 0.3946 -1.1459 -1.2612 H 1 UNK 0.0307
49 H28 0.3085 -1.7605 0.3707 H 1 UNK 0.0307
50 C17 -0.4236 0.2478 0.1556 C.3 1 UNK -0.0394
51 H29 -0.4740 0.3295 1.2213 H 1 UNK 0.0273
52 H30 -0.0578 1.1659 -0.2545 H 1 UNK 0.0273
53 C18 -1.8279 -0.0421 -0.4054 C.3 1 UNK 0.0495
54 H31 -1.7922 -0.0440 -1.4748 H 1 UNK 0.0379
55 H32 -2.1604 -0.9982 -0.0588 H 1 UNK 0.0379
56 C19 -2.7803 1.0191 0.0626 C.2 1 UNK 0.3560
57 O3 -3.4632 0.7860 1.0956 O.co2 1 UNK -0.2464
58 O4 -2.8593 2.0818 -0.6093 O.co2 1 UNK -0.2464
@<TRIPOS>BOND
1 56 58 ar
2 56 57 ar
3 38 12 1
4 38 3 1
5 40 38 1
6 12 8 1
7 12 14 1
8 3 1 1
9 3 5 1
10 8 10 1
11 5 8 1
12 43 40 1
13 14 16 2
14 45 43 2
15 18 36 1
16 16 18 1
17 18 20 1
18 47 45 1
19 20 23 1
20 50 47 1
21 23 26 1
22 53 50 1
23 26 29 1
24 29 32 1
25 53 56 1
26 1 2 1
27 10 11 1
28 36 37 1
29 38 39 1
30 12 13 1
31 3 4 1
32 8 9 1
33 5 7 1
34 5 6 1
35 40 42 1
36 40 41 1
37 14 15 1
38 43 44 1
39 16 17 1
40 18 19 1
41 45 46 1
42 20 22 1
43 20 21 1
44 47 49 1
45 47 48 1
46 23 25 1
47 23 24 1
48 50 52 1
49 50 51 1
50 26 28 1
51 26 27 1
52 29 31 1
53 29 30 1
54 53 55 1
55 53 54 1
56 32 35 1
57 32 34 1
58 32 33 1
@<TRIPOS>MOLECULE
FDBD01008
38 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.4891 -2.5840 0.8947 Cl 1 UNK -0.0826
2 O -0.3603 0.0437 -0.1680 O.3 1 UNK -0.4558
3 O1 0.4500 -1.7348 -1.3843 O.2 1 UNK -0.2449
4 N -4.0379 0.2540 -0.0374 N.4 1 UNK 0.2372
5 N1 5.7035 1.3832 0.5900 N.pl3 1 UNK -0.3579
6 C -2.6474 0.6198 0.2305 C.3 1 UNK 0.0032
7 C1 -4.9477 1.2218 0.5743 C.3 1 UNK -0.0347
8 C2 -4.3166 -1.0934 0.4579 C.3 1 UNK -0.0347
9 C3 -1.6963 -0.3588 -0.4398 C.3 1 UNK 0.1323
10 C4 -4.6792 2.6271 0.0769 C.3 1 UNK -0.0245
11 C5 -5.7344 -1.5198 0.1383 C.3 1 UNK -0.0245
12 C6 0.6199 -0.7358 -0.7026 C.2 1 UNK 0.3408
13 C7 1.9626 -0.2118 -0.3460 C.ar 1 UNK 0.0774
14 C8 2.8588 -0.9808 0.3696 C.ar 1 UNK 0.0567
15 C9 2.2683 1.0707 -0.7617 C.ar 1 UNK -0.0446
16 C10 4.4394 0.8439 0.2734 C.ar 1 UNK 0.0260
17 C11 4.1095 -0.4482 0.6826 C.ar 1 UNK -0.0219
18 C12 3.5187 1.6033 -0.4487 C.ar 1 UNK -0.0402
19 H -4.1860 0.2642 -1.0465 H 1 UNK 0.2034
20 H1 6.3536 0.8475 1.0996 H 1 UNK 0.1423
21 H2 5.9358 2.2953 0.3014 H 1 UNK 0.1423
22 H3 -2.4779 0.6068 1.2869 H 1 UNK 0.0848
23 H4 -2.4672 1.5987 -0.1620 H 1 UNK 0.0848
24 H5 -4.8180 1.1980 1.6361 H 1 UNK 0.0812
25 H6 -5.9493 0.9566 0.3070 H 1 UNK 0.0812
26 H7 -4.1796 -1.1091 1.5190 H 1 UNK 0.0812
27 H8 -3.6449 -1.7735 -0.0229 H 1 UNK 0.0812
28 H9 -1.8613 -1.3429 -0.0535 H 1 UNK 0.0752
29 H10 -1.8665 -0.3664 -1.4961 H 1 UNK 0.0752
30 H11 -3.6806 2.9120 0.3347 H 1 UNK 0.0281
31 H12 -5.3718 3.3046 0.5310 H 1 UNK 0.0281
32 H13 -4.7955 2.6574 -0.9863 H 1 UNK 0.0281
33 H14 -6.4231 -0.8510 0.6108 H 1 UNK 0.0281
34 H15 -5.8979 -2.5137 0.4993 H 1 UNK 0.0281
35 H16 -5.8838 -1.4959 -0.9209 H 1 UNK 0.0281
36 H17 1.5815 1.6258 -1.2957 H 1 UNK 0.0627
37 H18 4.7906 -1.0100 1.2168 H 1 UNK 0.0651
38 H19 3.7628 2.5593 -0.7513 H 1 UNK 0.0636
@<TRIPOS>BOND
1 1 14 1
2 2 9 1
3 2 12 1
4 3 12 2
5 4 6 1
6 4 7 1
7 4 8 1
8 5 16 1
9 6 9 1
10 7 10 1
11 8 11 1
12 12 13 1
13 13 14 ar
14 13 15 ar
15 14 17 ar
16 15 18 ar
17 16 17 ar
18 16 18 ar
19 4 19 1
20 5 20 1
21 5 21 1
22 6 22 1
23 6 23 1
24 7 24 1
25 7 25 1
26 8 26 1
27 8 27 1
28 9 28 1
29 9 29 1
30 10 30 1
31 10 31 1
32 10 32 1
33 11 33 1
34 11 34 1
35 11 35 1
36 15 36 1
37 17 37 1
38 18 38 1
@<TRIPOS>MOLECULE
FDBD01009
53 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 6.9266 -0.2146 -1.2302 O.3 1 UNK -0.3674
2 O1 5.8051 1.2461 0.6276 O.2 1 UNK -0.2728
3 O2 -5.5946 -2.5126 -0.0919 O.3 1 UNK -0.4914
4 O3 -6.8278 -0.0225 -0.1009 O.3 1 UNK -0.4914
5 N 3.6984 0.3868 0.1556 N.am 1 UNK -0.2964
6 N1 0.8118 0.6017 0.1452 N.pl3 1 UNK -0.2966
7 N2 -1.3151 -0.4296 0.0672 N.ar 1 UNK -0.2141
8 N3 -1.1118 1.9714 0.1017 N.ar 1 UNK -0.1992
9 N4 -3.0257 3.3392 0.0580 N.pl3 1 UNK -0.3425
10 C 5.7260 -0.7375 -0.6550 C.3 1 UNK 0.1346
11 C1 2.8539 -0.6314 -0.4730 C.3 1 UNK 0.0306
12 C2 3.0047 1.4553 0.8699 C.3 1 UNK 0.0306
13 C3 1.4602 -0.7120 0.1502 C.3 1 UNK 0.0307
14 C4 1.6616 1.7933 0.2266 C.3 1 UNK 0.0307
15 C5 6.1194 -1.8914 0.2476 C.3 1 UNK -0.0159
16 C6 5.0926 0.3896 0.0990 C.2 1 UNK 0.2445
17 C7 7.5419 -1.5467 0.6185 C.3 1 UNK -0.0266
18 C8 8.0472 -0.8941 -0.6483 C.3 1 UNK 0.0487
19 C9 -0.5753 0.7198 0.1035 C.ar 1 UNK 0.2201
20 C10 -2.6550 -0.3233 0.0262 C.ar 1 UNK 0.0816
21 C11 -3.2912 0.9289 0.0211 C.ar 1 UNK 0.0437
22 C12 -2.4556 2.0417 0.0605 C.ar 1 UNK 0.1291
23 C13 -3.4581 -1.4605 -0.0123 C.ar 1 UNK 0.0099
24 C14 -4.6929 1.0277 -0.0218 C.ar 1 UNK -0.0038
25 C15 -4.8526 -1.3705 -0.0550 C.ar 1 UNK 0.1635
26 C16 -5.4709 -0.1252 -0.0598 C.ar 1 UNK 0.1623
27 C17 -5.9874 -3.0708 1.1602 C.3 1 UNK 0.0790
28 C18 -7.4350 0.0412 -1.3903 C.3 1 UNK 0.0790
29 H -2.4436 4.1327 0.0857 H 1 UNK 0.1437
30 H1 -4.0038 3.4470 0.0286 H 1 UNK 0.1437
31 H2 5.0271 -1.1078 -1.3757 H 1 UNK 0.0693
32 H3 3.3309 -1.5835 -0.3683 H 1 UNK 0.0480
33 H4 2.7321 -0.3595 -1.5007 H 1 UNK 0.0480
34 H5 3.6202 2.3305 0.8653 H 1 UNK 0.0480
35 H6 2.8183 1.1193 1.8685 H 1 UNK 0.0480
36 H7 0.8637 -1.3998 -0.4119 H 1 UNK 0.0480
37 H8 1.5558 -1.0436 1.1630 H 1 UNK 0.0480
38 H9 1.1675 2.5376 0.8155 H 1 UNK 0.0480
39 H10 1.8367 2.1593 -0.7635 H 1 UNK 0.0480
40 H11 6.0712 -2.8242 -0.2743 H 1 UNK 0.0296
41 H12 5.4750 -2.0098 1.0935 H 1 UNK 0.0296
42 H13 8.1057 -2.4248 0.8552 H 1 UNK 0.0288
43 H14 7.6233 -0.9257 1.4860 H 1 UNK 0.0288
44 H15 8.8251 -0.1958 -0.4197 H 1 UNK 0.0560
45 H16 8.4530 -1.6194 -1.3223 H 1 UNK 0.0560
46 H17 -3.0133 -2.3917 -0.0092 H 1 UNK 0.0677
47 H18 -5.1449 1.9555 -0.0251 H 1 UNK 0.0663
48 H19 -6.5606 -3.9583 0.9909 H 1 UNK 0.0660
49 H20 -6.5804 -2.3602 1.6972 H 1 UNK 0.0660
50 H21 -5.1159 -3.3127 1.7320 H 1 UNK 0.0660
51 H22 -8.4965 0.1196 -1.2812 H 1 UNK 0.0660
52 H23 -7.1975 -0.8452 -1.9406 H 1 UNK 0.0660
53 H24 -7.0664 0.8970 -1.9162 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 10 1
2 1 18 1
3 2 16 2
4 3 25 1
5 3 27 1
6 4 26 1
7 4 28 1
8 5 11 1
9 5 12 1
10 5 16 am
11 6 13 1
12 6 14 1
13 6 19 1
14 7 19 ar
15 7 20 ar
16 8 19 ar
17 8 22 ar
18 9 22 1
19 10 15 1
20 10 16 1
21 11 13 1
22 12 14 1
23 15 17 1
24 17 18 1
25 20 21 ar
26 20 23 ar
27 21 22 ar
28 21 24 ar
29 23 25 ar
30 24 26 ar
31 25 26 ar
32 9 29 1
33 9 30 1
34 10 31 1
35 11 32 1
36 11 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 14 38 1
42 14 39 1
43 15 40 1
44 15 41 1
45 17 42 1
46 17 43 1
47 18 44 1
48 18 45 1
49 23 46 1
50 24 47 1
51 27 48 1
52 27 49 1
53 27 50 1
54 28 51 1
55 28 52 1
56 28 53 1
@<TRIPOS>MOLECULE
FDBD01011
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -1.6951 -2.9042 0.0812 F 1 UNK -0.2395
2 O -1.0003 1.7712 -0.1345 O.3 1 UNK -0.3597
3 O1 3.3310 -2.4092 -0.0440 O.2 1 UNK -0.2960
4 O2 5.6229 -1.2858 0.5635 O.co2 1 UNK -0.5489
5 O3 5.9711 0.6585 -0.5893 O.co2 1 UNK -0.5489
6 N -2.7212 -0.3460 0.0011 N.4 1 UNK 0.2489
7 N1 1.8461 1.3819 -0.0839 N.4 1 UNK 0.2442
8 N2 -5.5700 -0.1483 -0.0651 N.4 1 UNK 0.2405
9 C -3.5162 -0.8102 1.1421 C.3 1 UNK 0.0099
10 C1 -3.4259 -0.2962 -1.2861 C.3 1 UNK 0.0099
11 C2 1.2590 2.7213 0.0097 C.3 1 UNK 0.0006
12 C3 -1.3383 -0.5598 -0.0143 C.3 1 UNK 0.0434
13 C4 0.9383 0.3039 -0.0723 C.3 1 UNK 0.0215
14 C5 -0.4489 0.5143 -0.0823 C.3 1 UNK 0.1467
15 C6 -4.8482 -0.0590 1.2101 C.3 1 UNK 0.0092
16 C7 -4.7601 0.4392 -1.1395 C.3 1 UNK 0.0092
17 C8 -0.0973 2.7283 -0.6970 C.3 1 UNK 0.0910
18 C9 1.4126 -1.0212 -0.0426 C.3 1 UNK 0.0666
19 C10 -0.8500 -1.8647 0.0263 C.3 1 UNK 0.1466
20 C11 3.2036 1.1325 -0.0844 C.3 1 UNK -0.0162
21 C12 0.5242 -2.1007 0.0052 C.3 1 UNK -0.0015
22 C13 1.1460 3.1440 1.4768 C.3 1 UNK -0.0194
23 C14 2.8785 -1.2713 -0.0543 C.2 1 UNK 0.1555
24 C15 -6.8639 0.5268 0.0294 C.3 1 UNK -0.0427
25 C16 3.7706 -0.0805 -0.0765 C.3 1 UNK 0.0970
26 C17 5.2313 -0.1651 -0.0794 C.2 1 UNK 0.0571
27 H -2.6442 0.6404 0.2489 H 1 UNK 0.2043
28 H1 2.4739 1.7057 -0.8197 H 1 UNK 0.2041
29 H2 -5.7389 -1.1311 -0.2797 H 1 UNK 0.2035
30 H3 -2.9689 -0.6386 2.0454 H 1 UNK 0.0868
31 H4 -3.7144 -1.8549 1.0230 H 1 UNK 0.0868
32 H5 -3.6095 -1.2941 -1.6257 H 1 UNK 0.0868
33 H6 -2.8178 0.2284 -1.9931 H 1 UNK 0.0868
34 H7 1.8900 3.4350 -0.4775 H 1 UNK 0.0871
35 H8 -1.2827 0.3531 0.5410 H 1 UNK 0.0908
36 H9 1.2284 1.3104 -0.2906 H 1 UNK 0.0886
37 H10 0.5554 0.5984 -0.4418 H 1 UNK 0.0712
38 H11 -5.4513 -0.4861 1.9839 H 1 UNK 0.0868
39 H12 -4.6474 0.9716 1.4160 H 1 UNK 0.0868
40 H13 -4.5697 1.4672 -0.9119 H 1 UNK 0.0868
41 H14 -5.2998 0.3524 -2.0593 H 1 UNK 0.0868
42 H15 -0.5282 3.7036 -0.6078 H 1 UNK 0.0616
43 H16 0.0632 2.4681 -1.7224 H 1 UNK 0.0616
44 H17 0.4169 -1.1249 -0.4203 H 1 UNK 0.0435
45 H18 -1.3584 -0.9897 0.3739 H 1 UNK 0.0710
46 H19 3.5827 1.6278 0.7850 H 1 UNK 0.0825
47 H20 3.4527 1.4500 -1.0754 H 1 UNK 0.0825
48 H21 0.7573 -2.6553 0.8901 H 1 UNK 0.0304
49 H22 0.6781 -2.5915 -0.9331 H 1 UNK 0.0304
50 H23 0.5199 2.4519 2.0002 H 1 UNK 0.0285
51 H24 0.7200 4.1239 1.5339 H 1 UNK 0.0285
52 H25 2.1191 3.1516 1.9217 H 1 UNK 0.0285
53 H26 -6.7107 1.5616 0.2544 H 1 UNK 0.0778
54 H27 -7.4459 0.0754 0.8056 H 1 UNK 0.0778
55 H28 -7.3818 0.4374 -0.9026 H 1 UNK 0.0778
56 H29 4.2562 -1.0238 -0.2152 H 1 UNK 0.0491
@<TRIPOS>BOND
1 1 19 1
2 2 14 1
3 2 17 1
4 3 23 2
5 4 26 ar
6 5 26 ar
7 6 9 1
8 6 10 1
9 6 12 1
10 7 11 1
11 7 13 1
12 7 20 1
13 8 15 1
14 8 16 1
15 8 24 1
16 9 15 1
17 10 16 1
18 11 17 1
19 11 22 1
20 12 14 1
21 12 19 1
22 13 14 1
23 13 18 1
24 18 21 1
25 18 23 1
26 19 21 1
27 20 25 1
28 23 25 1
29 25 26 1
30 6 27 1
31 7 28 1
32 8 29 1
33 9 30 1
34 9 31 1
35 10 32 1
36 10 33 1
37 11 34 1
38 12 35 1
39 13 36 1
40 14 37 1
41 15 38 1
42 15 39 1
43 16 40 1
44 16 41 1
45 17 42 1
46 17 43 1
47 18 44 1
48 19 45 1
49 20 46 1
50 20 47 1
51 21 48 1
52 21 49 1
53 22 50 1
54 22 51 1
55 22 52 1
56 24 53 1
57 24 54 1
58 24 55 1
59 25 56 1
@<TRIPOS>MOLECULE
FDBD01012
55 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.0791 -2.1915 -0.7337 O.3 1 UNK -0.4920
2 O1 6.6724 1.1351 0.5843 O.2 1 UNK -0.2755
3 N -3.6731 0.8399 0.0780 N.ar 1 UNK -0.0722
4 N1 -4.6810 1.7014 -0.1180 N.ar 1 UNK -0.0562
5 N2 -5.4801 -0.3441 0.2670 N.ar 1 UNK -0.0632
6 N3 -5.7837 0.9715 -0.0016 N.ar 1 UNK -0.0095
7 N4 4.8589 -0.2394 0.8971 N.am 1 UNK -0.2852
8 C -2.2747 1.2854 0.0239 C.3 1 UNK 0.1872
9 C1 -1.7282 1.6601 1.4117 C.3 1 UNK 0.0121
10 C2 -2.0630 2.4198 -0.9926 C.3 1 UNK 0.0121
11 C3 -0.2643 2.0898 1.3347 C.3 1 UNK -0.0469
12 C4 -0.5970 2.8444 -1.0537 C.3 1 UNK -0.0469
13 C5 -0.0599 3.2166 0.3258 C.3 1 UNK -0.0526
14 C6 -4.1897 -0.3740 0.3054 C.ar 1 UNK 0.3243
15 C7 -3.3264 -1.5830 0.5644 C.3 1 UNK 0.0562
16 C8 -2.9700 -2.3074 -0.7366 C.3 1 UNK -0.0387
17 C9 -2.0664 -3.5099 -0.4719 C.3 1 UNK -0.0181
18 C10 -0.7426 -3.0915 0.1524 C.3 1 UNK 0.0896
19 C11 3.0698 -0.3188 -0.7478 C.ar 1 UNK -0.0223
20 C12 3.8810 0.5685 -1.6473 C.3 1 UNK -0.0175
21 C13 3.6064 -0.7249 0.4806 C.ar 1 UNK 0.0368
22 C14 4.7726 1.4952 -0.8344 C.3 1 UNK 0.0283
23 C15 1.1382 -1.7231 -0.3434 C.ar 1 UNK 0.1209
24 C16 1.8336 -0.8288 -1.1584 C.ar 1 UNK -0.0150
25 C17 5.5450 0.7707 0.2506 C.2 1 UNK 0.2175
26 C18 2.9197 -1.6349 1.2877 C.ar 1 UNK -0.0368
27 C19 1.6814 -2.1271 0.8759 C.ar 1 UNK -0.0182
28 H -4.6174 2.6655 -0.3071 H 1 UNK 0.2635
29 H1 5.2705 -0.6425 1.6954 H 1 UNK 0.1548
30 H2 -1.7066 0.4466 -0.3204 H 1 UNK 0.1092
31 H3 -1.8088 0.8117 2.0587 H 1 UNK 0.0330
32 H4 -2.3014 2.4806 1.7900 H 1 UNK 0.0330
33 H5 -2.6578 3.2613 -0.7046 H 1 UNK 0.0330
34 H6 -2.3522 2.0648 -1.9597 H 1 UNK 0.0330
35 H7 0.3290 1.2492 1.0409 H 1 UNK 0.0267
36 H8 0.0298 2.4478 2.2992 H 1 UNK 0.0267
37 H9 -0.5080 3.6918 -1.7009 H 1 UNK 0.0267
38 H10 -0.0254 2.0187 -1.4229 H 1 UNK 0.0267
39 H11 0.9866 3.4246 0.2458 H 1 UNK 0.0265
40 H12 -0.5965 4.0752 0.6719 H 1 UNK 0.0265
41 H13 -3.8559 -2.2577 1.2041 H 1 UNK 0.0391
42 H14 -2.4183 -1.2545 1.0252 H 1 UNK 0.0391
43 H15 -2.4623 -1.6263 -1.3871 H 1 UNK 0.0272
44 H16 -3.8751 -2.6575 -1.1874 H 1 UNK 0.0272
45 H17 -1.8710 -4.0077 -1.3987 H 1 UNK 0.0298
46 H18 -2.5682 -4.1603 0.2137 H 1 UNK 0.0298
47 H19 -0.9242 -2.6058 1.0884 H 1 UNK 0.0696
48 H20 -0.1312 -3.9537 0.3190 H 1 UNK 0.0696
49 H21 3.2196 1.1568 -2.2484 H 1 UNK 0.0318
50 H22 4.5006 -0.0464 -2.2661 H 1 UNK 0.0318
51 H23 4.1597 2.2427 -0.3757 H 1 UNK 0.0362
52 H24 5.4876 1.9227 -1.5059 H 1 UNK 0.0362
53 H25 1.4348 -0.5430 -2.0663 H 1 UNK 0.0657
54 H26 3.3269 -1.9417 2.1849 H 1 UNK 0.0637
55 H27 1.1662 -2.7914 1.4745 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 18 1
2 1 23 1
3 2 25 2
4 3 4 ar
5 3 8 1
6 3 14 ar
7 4 6 ar
8 5 6 ar
9 5 14 ar
10 7 21 1
11 7 25 am
12 8 9 1
13 8 10 1
14 9 11 1
15 10 12 1
16 11 13 1
17 12 13 1
18 14 15 1
19 15 16 1
20 16 17 1
21 17 18 1
22 19 20 1
23 19 21 ar
24 19 24 ar
25 20 22 1
26 21 26 ar
27 22 25 1
28 23 24 ar
29 23 27 ar
30 26 27 ar
31 4 28 1
32 7 29 1
33 8 30 1
34 9 31 1
35 9 32 1
36 10 33 1
37 10 34 1
38 11 35 1
39 11 36 1
40 12 37 1
41 12 38 1
42 13 39 1
43 13 40 1
44 15 41 1
45 15 42 1
46 16 43 1
47 16 44 1
48 17 45 1
49 17 46 1
50 18 47 1
51 18 48 1
52 20 49 1
53 20 50 1
54 22 51 1
55 22 52 1
56 24 53 1
57 26 54 1
58 27 55 1
@<TRIPOS>MOLECULE
FDBD01013
90 96 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -6.5254 -1.7467 -1.6377 Cl 1 UNK -0.0830
2 Cl1 -11.5805 -3.4460 -2.3610 Cl 1 UNK -0.0835
3 O -6.5057 0.1500 0.1449 O.3 1 UNK -0.3309
4 O1 -8.3570 1.3719 0.8979 O.3 1 UNK -0.3373
5 O2 -4.4627 -1.0299 1.7785 O.3 1 UNK -0.4893
6 O3 9.6186 1.0866 -1.9247 O.2 1 UNK -0.1967
7 N 1.0343 -0.7866 1.0282 N.pl3 1 UNK -0.3269
8 N1 3.8826 -0.6581 0.6355 N.pl3 1 UNK -0.3269
9 N2 -6.5853 2.8191 -0.8402 N.ar 1 UNK -0.0902
10 N3 9.4016 -0.4097 -0.1285 N.am 1 UNK -0.1008
11 N4 -7.0572 3.9226 -0.2405 N.ar 1 UNK -0.1508
12 N5 11.4386 0.0460 -0.8448 N.am 1 UNK -0.1697
13 N6 -4.7737 3.9487 -0.3735 N.ar 1 UNK -0.1769
14 N7 11.5740 -0.8327 0.1879 N.3 1 UNK -0.1741
15 C -7.7691 0.7239 -0.2483 C.3 1 UNK 0.2623
16 C1 -6.5260 0.1565 1.5740 C.3 1 UNK 0.1196
17 C2 -7.3298 1.3911 1.8892 C.3 1 UNK 0.0810
18 C3 1.7997 -1.9795 0.6668 C.3 1 UNK 0.0280
19 C4 1.7604 0.4737 1.1841 C.3 1 UNK 0.0280
20 C5 3.2471 -1.8695 1.1540 C.3 1 UNK 0.0280
21 C6 3.0264 0.4860 0.3229 C.3 1 UNK 0.0280
22 C7 -7.4910 1.7814 -1.3160 C.3 1 UNK 0.2332
23 C8 -8.7047 -0.3456 -0.7922 C.ar 1 UNK 0.0360
24 C9 -5.1170 0.1812 2.1259 C.3 1 UNK 0.1179
25 C10 -0.3438 -0.8485 1.2172 C.ar 1 UNK 0.0300
26 C11 5.2604 -0.5963 0.4446 C.ar 1 UNK 0.0302
27 C12 -8.2194 -1.4873 -1.4301 C.ar 1 UNK 0.0508
28 C13 -10.0790 -0.1631 -0.6391 C.ar 1 UNK -0.0505
29 C14 -0.9647 0.0228 2.1121 C.ar 1 UNK -0.0372
30 C15 -1.1035 -1.7804 0.5102 C.ar 1 UNK -0.0372
31 C16 -3.1052 -0.9700 1.5935 C.ar 1 UNK 0.1207
32 C17 6.1116 -1.3429 1.2592 C.ar 1 UNK -0.0345
33 C18 5.7895 0.2124 -0.5613 C.ar 1 UNK -0.0345
34 C19 -2.3455 -0.0380 2.3003 C.ar 1 UNK -0.0182
35 C20 -2.4843 -1.8412 0.6985 C.ar 1 UNK -0.0182
36 C21 8.0210 -0.4720 0.0625 C.ar 1 UNK 0.2066
37 C22 7.4919 -1.2808 1.0682 C.ar 1 UNK 0.0110
38 C23 7.1698 0.2746 -0.7522 C.ar 1 UNK 0.0110
39 C24 -9.1084 -2.4466 -1.9146 C.ar 1 UNK -0.0246
40 C25 -10.9681 -1.1225 -1.1239 C.ar 1 UNK -0.0429
41 C26 -5.2274 2.8424 -0.9155 C.ar 1 UNK 0.2923
42 C27 12.5337 0.5997 -1.5962 C.3 1 UNK 0.0451
43 C28 -10.4828 -2.2641 -1.7617 C.ar 1 UNK 0.0424
44 C29 10.0824 0.3381 -1.0758 C.2 1 UNK 0.4988
45 C30 13.4805 1.4029 -0.6952 C.3 1 UNK -0.0357
46 C31 -5.9219 4.5732 0.0221 C.ar 1 UNK 0.1544
47 C32 10.3571 -1.0616 0.5649 C.3 1 UNK 0.2185
48 C33 13.2846 -0.5192 -2.3107 C.3 1 UNK -0.0448
49 C34 12.7733 2.5338 0.0405 C.3 1 UNK -0.0636
50 H -7.9871 4.1817 -0.0470 H 1 UNK 0.2377
51 H1 12.1171 -0.4201 0.9463 H 1 UNK 0.1509
52 H2 -6.9575 -0.7149 2.0206 H 1 UNK 0.0654
53 H3 -7.7454 1.3377 2.8738 H 1 UNK 0.0588
54 H4 -6.7464 2.2879 1.8724 H 1 UNK 0.0588
55 H5 1.7959 -2.0888 -0.3976 H 1 UNK 0.0479
56 H6 1.3465 -2.8299 1.1319 H 1 UNK 0.0479
57 H7 2.0344 0.5952 2.2113 H 1 UNK 0.0479
58 H8 1.1252 1.2750 0.8690 H 1 UNK 0.0479
59 H9 3.2552 -1.8389 2.2235 H 1 UNK 0.0479
60 H10 3.7922 -2.7195 0.7999 H 1 UNK 0.0479
61 H11 2.7481 0.4434 -0.7094 H 1 UNK 0.0479
62 H12 3.5696 1.3849 0.5272 H 1 UNK 0.0479
63 H13 -7.0518 1.3045 -2.1672 H 1 UNK 0.1114
64 H14 -8.4210 2.2470 -1.5672 H 1 UNK 0.1114
65 H15 -4.5831 1.0096 1.7092 H 1 UNK 0.0723
66 H16 -5.1478 0.2827 3.1906 H 1 UNK 0.0723
67 H17 -10.4380 0.6816 -0.1672 H 1 UNK 0.0623
68 H18 -0.4025 0.7124 2.6350 H 1 UNK 0.0637
69 H19 -0.6441 -2.4248 -0.1521 H 1 UNK 0.0637
70 H20 5.7201 -1.9413 2.0033 H 1 UNK 0.0638
71 H21 5.1598 0.7646 -1.1642 H 1 UNK 0.0638
72 H22 -2.8049 0.6066 2.9625 H 1 UNK 0.0655
73 H23 -3.0465 -2.5308 0.1756 H 1 UNK 0.0655
74 H24 8.1216 -1.8332 1.6709 H 1 UNK 0.0684
75 H25 7.5613 0.8730 -1.4963 H 1 UNK 0.0684
76 H26 -8.7493 -3.2914 -2.3862 H 1 UNK 0.0647
77 H27 -11.9850 -0.9876 -1.0107 H 1 UNK 0.0632
78 H28 -4.6426 2.1028 -1.3350 H 1 UNK 0.1643
79 H29 12.1377 1.2758 -2.3249 H 1 UNK 0.0515
80 H30 14.2568 1.8214 -1.3011 H 1 UNK 0.0281
81 H31 13.8716 0.7328 0.0416 H 1 UNK 0.0281
82 H32 -5.9123 5.4907 0.4945 H 1 UNK 0.1082
83 H33 10.1747 -2.1117 0.4700 H 1 UNK 0.1230
84 H34 10.2883 -0.7007 1.5698 H 1 UNK 0.1230
85 H35 13.6836 -1.1994 -1.5875 H 1 UNK 0.0248
86 H36 14.0839 -0.1014 -2.8864 H 1 UNK 0.0248
87 H37 12.6131 -1.0417 -2.9595 H 1 UNK 0.0248
88 H38 12.3693 3.2240 -0.6703 H 1 UNK 0.0230
89 H39 13.4726 3.0406 0.6721 H 1 UNK 0.0230
90 H40 11.9812 2.1311 0.6365 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 27 1
2 2 43 1
3 3 15 1
4 3 16 1
5 4 15 1
6 4 17 1
7 5 24 1
8 5 31 1
9 6 44 2
10 7 18 1
11 7 19 1
12 7 25 1
13 8 20 1
14 8 21 1
15 8 26 1
16 9 11 ar
17 9 22 1
18 9 41 ar
19 10 36 1
20 10 44 am
21 10 47 1
22 11 46 ar
23 12 14 1
24 12 42 1
25 12 44 am
26 13 41 ar
27 13 46 ar
28 14 47 1
29 15 22 1
30 15 23 1
31 16 17 1
32 16 24 1
33 18 20 1
34 19 21 1
35 23 27 ar
36 23 28 ar
37 25 29 ar
38 25 30 ar
39 26 32 ar
40 26 33 ar
41 27 39 ar
42 28 40 ar
43 29 34 ar
44 30 35 ar
45 31 34 ar
46 31 35 ar
47 32 37 ar
48 33 38 ar
49 36 37 ar
50 36 38 ar
51 39 43 ar
52 40 43 ar
53 42 45 1
54 42 48 1
55 45 49 1
56 11 50 1
57 14 51 1
58 16 52 1
59 17 53 1
60 17 54 1
61 18 55 1
62 18 56 1
63 19 57 1
64 19 58 1
65 20 59 1
66 20 60 1
67 21 61 1
68 21 62 1
69 22 63 1
70 22 64 1
71 24 65 1
72 24 66 1
73 28 67 1
74 29 68 1
75 30 69 1
76 32 70 1
77 33 71 1
78 34 72 1
79 35 73 1
80 37 74 1
81 38 75 1
82 39 76 1
83 40 77 1
84 41 78 1
85 42 79 1
86 45 80 1
87 45 81 1
88 46 82 1
89 47 83 1
90 47 84 1
91 48 85 1
92 48 86 1
93 48 87 1
94 49 88 1
95 49 89 1
96 49 90 1
@<TRIPOS>MOLECULE
FDBD01014
35 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.8043 1.7144 -0.5462 O.2 1 UNK -0.2702
2 N -2.9616 -0.5438 -0.1107 N.am 1 UNK -0.3090
3 N1 4.0426 -0.4853 -0.2273 N.3 1 UNK -0.2525
4 N2 5.4537 -0.4935 0.0501 N.3 1 UNK -0.2594
5 C -4.4090 -0.6322 -0.2979 C.3 1 UNK 0.0178
6 C1 1.9249 0.4580 0.4715 C.ar 1 UNK -0.0322
7 C2 -0.8064 0.5863 -0.0025 C.ar 1 UNK 0.0367
8 C3 -2.2523 0.6543 -0.2530 C.2 1 UNK 0.2443
9 C4 3.3931 0.3887 0.7253 C.3 1 UNK 0.0357
10 C5 -5.1304 -0.3612 1.0194 C.3 1 UNK -0.0469
11 C6 -4.7671 -2.0103 -0.8453 C.3 1 UNK -0.0469
12 C7 1.4111 1.4279 -0.3895 C.ar 1 UNK -0.0566
13 C8 1.0657 -0.4475 1.0941 C.ar 1 UNK -0.0566
14 C9 0.0382 1.4924 -0.6276 C.ar 1 UNK -0.0493
15 C10 -0.3072 -0.3830 0.8558 C.ar 1 UNK -0.0493
16 C11 6.1091 -1.3652 -0.9161 C.3 1 UNK -0.0009
17 H -2.4655 -1.3608 0.1252 H 1 UNK 0.1493
18 H1 3.6688 -1.4301 -0.1380 H 1 UNK 0.1409
19 H2 5.6168 -0.8425 0.9946 H 1 UNK 0.1402
20 H3 -4.7237 0.1091 -1.0024 H 1 UNK 0.0493
21 H4 3.8098 1.3706 0.6402 H 1 UNK 0.0487
22 H5 3.5512 -0.0013 1.7091 H 1 UNK 0.0487
23 H6 -4.8339 -1.0897 1.7449 H 1 UNK 0.0247
24 H7 -6.1877 -0.4206 0.8658 H 1 UNK 0.0247
25 H8 -4.8754 0.6167 1.3711 H 1 UNK 0.0247
26 H9 -4.4574 -2.7619 -0.1496 H 1 UNK 0.0247
27 H10 -4.2696 -2.1630 -1.7802 H 1 UNK 0.0247
28 H11 -5.8254 -2.0726 -0.9901 H 1 UNK 0.0247
29 H12 2.0467 2.0977 -0.8503 H 1 UNK 0.0621
30 H13 1.4457 -1.1651 1.7310 H 1 UNK 0.0621
31 H14 -0.3463 2.2084 -1.2637 H 1 UNK 0.0625
32 H15 -0.9466 -1.0509 1.3142 H 1 UNK 0.0625
33 H16 5.9355 -0.9956 -1.9051 H 1 UNK 0.0402
34 H17 5.7118 -2.3550 -0.8304 H 1 UNK 0.0402
35 H18 7.1612 -1.3851 -0.7223 H 1 UNK 0.0402
@<TRIPOS>BOND
1 1 8 2
2 2 5 1
3 2 8 am
4 3 4 1
5 3 9 1
6 4 16 1
7 5 10 1
8 5 11 1
9 6 9 1
10 6 12 ar
11 6 13 ar
12 7 8 1
13 7 14 ar
14 7 15 ar
15 12 14 ar
16 13 15 ar
17 2 17 1
18 3 18 1
19 4 19 1
20 5 20 1
21 9 21 1
22 9 22 1
23 10 23 1
24 10 24 1
25 10 25 1
26 11 26 1
27 11 27 1
28 11 28 1
29 12 29 1
30 13 30 1
31 14 31 1
32 15 32 1
33 16 33 1
34 16 34 1
35 16 35 1
@<TRIPOS>MOLECULE
FDBD01016
37 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -0.8292 0.6387 0.2012 N.4 1 UNK 0.2376
2 N1 2.8897 0.6933 -0.0259 N.pl3 1 UNK -0.1084
3 N2 5.1733 0.3662 -0.2416 N.pl3 1 UNK -0.2893
4 N3 3.8483 -1.4851 -0.3501 N.pl3 1 UNK -0.2893
5 C -1.0123 -0.2957 1.3167 C.3 1 UNK -0.0318
6 C1 -1.8264 1.7144 0.1691 C.3 1 UNK -0.0318
7 C2 -1.4446 -1.6774 0.8141 C.3 1 UNK -0.0125
8 C3 -3.2909 1.2617 0.1416 C.3 1 UNK -0.0125
9 C4 -2.8256 -1.7690 0.1543 C.3 1 UNK -0.0482
10 C5 -3.6822 0.3609 -1.0296 C.3 1 UNK -0.0482
11 C6 -2.9624 -0.9855 -1.1533 C.3 1 UNK -0.0527
12 C7 0.5221 1.1998 0.1901 C.3 1 UNK 0.0031
13 C8 1.5535 0.0951 0.0100 C.3 1 UNK 0.1441
14 C9 3.8869 -0.1172 -0.1965 C.cat 1 UNK 0.3767
15 H -0.9667 0.0844 -0.6439 H 1 UNK 0.2034
16 H1 5.3401 1.3316 -0.1441 H 1 UNK 0.2546
17 H2 5.9276 -0.2530 -0.3714 H 1 UNK 0.2546
18 H3 2.9848 -1.9578 -0.3368 H 1 UNK 0.2546
19 H4 4.6842 -1.9904 -0.4732 H 1 UNK 0.2546
20 H5 -1.7643 0.0880 1.9741 H 1 UNK 0.0814
21 H6 -0.0796 -0.3978 1.8310 H 1 UNK 0.0814
22 H7 -1.6475 2.3027 -0.7066 H 1 UNK 0.0814
23 H8 -1.7045 2.2530 1.0856 H 1 UNK 0.0814
24 H9 -1.4407 -2.3430 1.6519 H 1 UNK 0.0317
25 H10 -0.7470 -1.9267 0.0421 H 1 UNK 0.0317
26 H11 -3.9053 2.1369 0.1032 H 1 UNK 0.0317
27 H12 -3.4316 0.6725 1.0236 H 1 UNK 0.0317
28 H13 -3.5509 -1.3933 0.8455 H 1 UNK 0.0267
29 H14 -2.9746 -2.7992 -0.0935 H 1 UNK 0.0267
30 H15 -3.4978 0.9076 -1.9307 H 1 UNK 0.0267
31 H16 -4.7066 0.1086 -0.8509 H 1 UNK 0.0267
32 H17 -3.5075 -1.5906 -1.8472 H 1 UNK 0.0265
33 H18 -1.9661 -0.7633 -1.4741 H 1 UNK 0.0265
34 H19 0.7026 1.7030 1.1170 H 1 UNK 0.0847
35 H20 0.6053 1.8887 -0.6244 H 1 UNK 0.0847
36 H21 1.4898 -0.5923 0.8275 H 1 UNK 0.0747
37 H22 1.3668 -0.4290 -0.9040 H 1 UNK 0.0747
@<TRIPOS>BOND
1 1 5 1
2 1 6 1
3 1 12 1
4 2 13 1
5 2 14 2
6 3 14 1
7 4 14 1
8 5 7 1
9 6 8 1
10 7 9 1
11 8 10 1
12 9 11 1
13 10 11 1
14 12 13 1
15 1 15 1
16 3 16 1
17 3 17 1
18 4 18 1
19 4 19 1
20 5 20 1
21 5 21 1
22 6 22 1
23 6 23 1
24 7 24 1
25 7 25 1
26 8 26 1
27 8 27 1
28 9 28 1
29 9 29 1
30 10 30 1
31 10 31 1
32 11 32 1
33 11 33 1
34 12 34 1
35 12 35 1
36 13 36 1
37 13 37 1
@<TRIPOS>MOLECULE
FDBD01017
36 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 6.7443 0.4910 0.9845 Cl 1 UNK -0.0835
2 O -6.1249 0.3426 0.5229 O.3 1 UNK -0.3693
3 O1 0.8312 -1.4493 -1.3648 O.2 1 UNK -0.2702
4 N -3.3837 -0.2280 0.0109 N.4 1 UNK 0.2396
5 N1 0.2245 0.5855 -0.4366 N.am 1 UNK -0.3063
6 C -3.9304 1.1261 -0.1534 C.3 1 UNK -0.0078
7 C1 -4.1413 -0.9554 1.0386 C.3 1 UNK -0.0078
8 C2 -1.9637 -0.1762 0.3524 C.3 1 UNK -0.0158
9 C3 -5.4153 1.0472 -0.4967 C.3 1 UNK 0.0878
10 C4 -5.6209 -0.9858 0.6664 C.3 1 UNK 0.0878
11 C5 -1.1912 0.5005 -0.7727 C.3 1 UNK 0.0520
12 C6 1.1155 -0.4132 -0.7698 C.2 1 UNK 0.2442
13 C7 2.5177 -0.1884 -0.3331 C.ar 1 UNK 0.0368
14 C8 3.3266 -1.2812 -0.1006 C.ar 1 UNK -0.0483
15 C9 2.9658 1.1066 -0.1735 C.ar 1 UNK -0.0483
16 C10 4.6429 -1.0697 0.3099 C.ar 1 UNK -0.0427
17 C11 4.2821 1.3179 0.2369 C.ar 1 UNK -0.0427
18 C12 5.1206 0.2298 0.4787 C.ar 1 UNK 0.0410
19 H -3.4743 -0.7260 -0.8746 H 1 UNK 0.2036
20 H1 0.5546 1.3796 0.0426 H 1 UNK 0.1492
21 H2 -3.4095 1.6259 -0.9432 H 1 UNK 0.0837
22 H3 -3.8079 1.6693 0.7603 H 1 UNK 0.0837
23 H4 -4.0224 -0.4641 1.9817 H 1 UNK 0.0837
24 H5 -3.7733 -1.9579 1.1050 H 1 UNK 0.0837
25 H6 -1.5941 -1.1709 0.4899 H 1 UNK 0.0830
26 H7 -1.8360 0.3818 1.2564 H 1 UNK 0.0830
27 H8 -5.8108 2.0378 -0.5813 H 1 UNK 0.0613
28 H9 -5.5301 0.5253 -1.4237 H 1 UNK 0.0613
29 H10 -5.7412 -1.5105 -0.2583 H 1 UNK 0.0613
30 H11 -6.1644 -1.4815 1.4434 H 1 UNK 0.0613
31 H12 -1.3067 -0.0683 -1.6716 H 1 UNK 0.0515
32 H13 -1.5752 1.4895 -0.9118 H 1 UNK 0.0515
33 H14 2.9642 -2.2390 -0.2282 H 1 UNK 0.0625
34 H15 2.3379 1.9053 -0.3546 H 1 UNK 0.0625
35 H16 5.2633 -1.8748 0.4887 H 1 UNK 0.0632
36 H17 4.6356 2.2794 0.3616 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 18 1
2 2 9 1
3 2 10 1
4 3 12 2
5 4 6 1
6 4 7 1
7 4 8 1
8 5 11 1
9 5 12 am
10 6 9 1
11 7 10 1
12 8 11 1
13 12 13 1
14 13 14 ar
15 13 15 ar
16 14 16 ar
17 15 17 ar
18 16 18 ar
19 17 18 ar
20 4 19 1
21 5 20 1
22 6 21 1
23 6 22 1
24 7 23 1
25 7 24 1
26 8 25 1
27 8 26 1
28 9 27 1
29 9 28 1
30 10 29 1
31 10 30 1
32 11 31 1
33 11 32 1
34 14 33 1
35 15 34 1
36 16 35 1
37 17 36 1
@<TRIPOS>MOLECULE
FDBD01018
73 75 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.6158 -0.8606 0.3488 O.3 1 UNK -0.3371
2 O1 -2.1404 -0.3285 0.6532 O.3 1 UNK -0.3372
3 O2 0.2751 0.6181 -0.5143 O.3 1 UNK -0.3862
4 O3 3.2182 0.6506 -1.3734 O.3 1 UNK -0.3403
5 O4 -3.6284 0.0878 -1.1448 O.3 1 UNK -0.3375
6 O5 5.1483 -1.9865 0.2597 O.3 1 UNK -0.3812
7 O6 -1.9784 2.4268 1.1601 O.3 1 UNK -0.3841
8 O7 5.0873 2.7920 0.9699 O.3 1 UNK -0.3834
9 O8 -4.7726 3.1470 1.3816 O.3 1 UNK -0.3864
10 O9 -6.5056 0.8850 1.0174 O.3 1 UNK -0.3864
11 O10 1.7377 2.9213 -1.6756 O.3 1 UNK -0.3924
12 N 2.3350 -3.7306 0.1661 N.4 1 UNK 0.2228
13 N1 -2.5087 -3.2045 0.5095 N.4 1 UNK 0.2228
14 N2 6.7496 0.4162 0.8898 N.4 1 UNK 0.2246
15 N3 -5.3156 -2.0059 -1.9602 N.4 1 UNK 0.2204
16 C 1.3893 -1.4734 -0.0582 C.3 1 UNK 0.1325
17 C1 -1.1390 -1.2016 0.1224 C.3 1 UNK 0.1325
18 C2 0.2307 -0.5435 0.3201 C.3 1 UNK 0.1181
19 C3 1.2777 -2.8343 0.6420 C.3 1 UNK 0.0104
20 C4 -1.2282 -2.5646 0.8212 C.3 1 UNK 0.0104
21 C5 -0.0847 -3.4853 0.3864 C.3 1 UNK 0.0381
22 C6 3.4677 -0.6189 -0.7695 C.3 1 UNK 0.1915
23 C7 -2.5788 0.6099 -0.3275 C.3 1 UNK 0.1887
24 C8 4.9362 -0.7186 -0.3510 C.3 1 UNK 0.1506
25 C9 5.3099 0.4224 0.6045 C.3 1 UNK 0.0360
26 C10 -2.9935 1.9489 0.2847 C.3 1 UNK 0.1341
27 C11 4.9158 1.7742 -0.0134 C.3 1 UNK 0.1283
28 C12 -4.3101 1.8355 1.0505 C.3 1 UNK 0.1142
29 C13 3.4556 1.7549 -0.4934 C.3 1 UNK 0.1159
30 C14 -5.3760 1.1539 0.1901 C.3 1 UNK 0.1147
31 C15 -4.8439 -0.1477 -0.4248 C.3 1 UNK 0.1294
32 C16 -5.8337 -0.7622 -1.4107 C.3 1 UNK -0.0058
33 C17 3.0876 3.0221 -1.2611 C.3 1 UNK 0.0731
34 H 1.1334 1.0580 -0.4107 H 1 UNK 0.2100
35 H1 4.9054 -2.6898 -0.3626 H 1 UNK 0.2103
36 H2 -1.1413 2.4995 0.6754 H 1 UNK 0.2101
37 H3 6.0099 2.8001 1.2694 H 1 UNK 0.2102
38 H4 -4.1086 3.5956 1.9281 H 1 UNK 0.2100
39 H5 -6.8316 1.7149 1.3993 H 1 UNK 0.2100
40 H6 1.4893 3.7208 -2.1655 H 1 UNK 0.2095
41 H7 3.2452 -3.3019 0.3339 H 1 UNK 0.1998
42 H8 2.2161 -3.8961 -0.8333 H 1 UNK 0.1998
43 H9 2.2795 -4.6177 0.6665 H 1 UNK 0.1998
44 H10 -3.2731 -2.5938 0.7979 H 1 UNK 0.1998
45 H11 -2.5757 -4.0917 1.0082 H 1 UNK 0.1998
46 H12 -2.5688 -3.3735 -0.4946 H 1 UNK 0.1998
47 H13 7.0111 -0.4805 1.2997 H 1 UNK 0.1999
48 H14 6.9697 1.1665 1.5448 H 1 UNK 0.1999
49 H15 7.2686 0.5582 0.0232 H 1 UNK 0.1999
50 H16 -5.9932 -2.3967 -2.6148 H 1 UNK 0.1995
51 H17 -5.1519 -2.6699 -1.2034 H 1 UNK 0.1995
52 H18 -4.4385 -1.8229 -2.4476 H 1 UNK 0.1995
53 H19 1.3581 -1.6321 -1.1159 H 1 UNK 0.0681
54 H20 -1.2877 -1.3674 -0.9242 H 1 UNK 0.0681
55 H21 0.3463 -0.3013 1.3559 H 1 UNK 0.0649
56 H22 1.3836 -2.6681 1.6937 H 1 UNK 0.0878
57 H23 -1.1517 -2.3988 1.8755 H 1 UNK 0.0878
58 H24 -0.1437 -4.3999 0.9386 H 1 UNK 0.0377
59 H25 -0.1798 -3.6716 -0.6630 H 1 UNK 0.0377
60 H26 3.2519 -1.3714 -1.4990 H 1 UNK 0.0939
61 H27 -1.7304 0.7895 -0.9543 H 1 UNK 0.0938
62 H28 5.5640 -0.6277 -1.2127 H 1 UNK 0.0702
63 H29 4.7784 0.2773 1.5217 H 1 UNK 0.0904
64 H30 -3.1312 2.6394 -0.5210 H 1 UNK 0.0671
65 H31 5.5394 1.9675 -0.8611 H 1 UNK 0.0678
66 H32 -4.1422 1.2556 1.9339 H 1 UNK 0.0648
67 H33 2.8589 1.6765 0.3913 H 1 UNK 0.0648
68 H34 -5.6497 1.7985 -0.6189 H 1 UNK 0.0648
69 H35 -4.6833 -0.8162 0.3951 H 1 UNK 0.0678
70 H36 -6.7553 -0.9601 -0.9043 H 1 UNK 0.0840
71 H37 -5.9889 -0.0723 -2.2138 H 1 UNK 0.0840
72 H38 3.2075 3.8756 -0.6271 H 1 UNK 0.0584
73 H39 3.7251 3.1321 -2.1134 H 1 UNK 0.0584
@<TRIPOS>BOND
1 1 16 1
2 1 22 1
3 2 17 1
4 2 23 1
5 3 18 1
6 4 22 1
7 4 29 1
8 5 23 1
9 5 31 1
10 6 24 1
11 7 26 1
12 8 27 1
13 9 28 1
14 10 30 1
15 11 33 1
16 12 19 1
17 13 20 1
18 14 25 1
19 15 32 1
20 16 18 1
21 16 19 1
22 17 18 1
23 17 20 1
24 19 21 1
25 20 21 1
26 22 24 1
27 23 26 1
28 24 25 1
29 25 27 1
30 26 28 1
31 27 29 1
32 28 30 1
33 29 33 1
34 30 31 1
35 31 32 1
36 3 34 1
37 6 35 1
38 7 36 1
39 8 37 1
40 9 38 1
41 10 39 1
42 11 40 1
43 12 41 1
44 12 42 1
45 12 43 1
46 13 44 1
47 13 45 1
48 13 46 1
49 14 47 1
50 14 48 1
51 14 49 1
52 15 50 1
53 15 51 1
54 15 52 1
55 16 53 1
56 17 54 1
57 18 55 1
58 19 56 1
59 20 57 1
60 21 58 1
61 21 59 1
62 22 60 1
63 23 61 1
64 24 62 1
65 25 63 1
66 26 64 1
67 27 65 1
68 28 66 1
69 29 67 1
70 30 68 1
71 31 69 1
72 32 70 1
73 32 71 1
74 33 72 1
75 33 73 1
@<TRIPOS>MOLECULE
FDBD01019
44 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.5761 1.1598 -0.0240 O.3 1 UNK -0.3621
2 N 4.2578 1.1232 -0.1968 N.4 1 UNK 0.2325
3 C -0.4197 0.2969 0.5081 C.3 1 UNK 0.1091
4 C1 -0.2780 -1.1181 -0.0185 C.ar 1 UNK -0.0116
5 C2 -1.7964 0.8802 0.2670 C.ar 1 UNK -0.0145
6 C3 1.8827 0.6405 0.1859 C.3 1 UNK 0.0887
7 C4 0.0471 -2.1505 0.8427 C.ar 1 UNK -0.0445
8 C5 2.8943 1.6093 -0.4053 C.3 1 UNK -0.0084
9 C6 -0.4821 -1.3367 -1.3698 C.ar 1 UNK -0.0555
10 C7 -2.8116 0.6072 1.1667 C.ar 1 UNK -0.0558
11 C8 -2.0074 1.6733 -0.8469 C.ar 1 UNK -0.0558
12 C9 0.1724 -3.4444 0.3366 C.ar 1 UNK -0.0585
13 C10 0.2692 -1.9181 2.3012 C.3 1 UNK -0.0394
14 C11 -0.3570 -2.6305 -1.8756 C.ar 1 UNK -0.0614
15 C12 -0.0297 -3.6843 -1.0226 C.ar 1 UNK -0.0615
16 C13 -4.0795 1.1446 0.9448 C.ar 1 UNK -0.0614
17 C14 -3.2754 2.2107 -1.0685 C.ar 1 UNK -0.0614
18 C15 4.5227 0.9410 1.2299 C.3 1 UNK -0.0433
19 C16 5.2259 2.0496 -0.7822 C.3 1 UNK -0.0433
20 C17 -4.3114 1.9463 -0.1727 C.ar 1 UNK -0.0617
21 H 4.3535 0.2201 -0.6612 H 1 UNK 0.2028
22 H1 -0.2817 0.2257 1.5668 H 1 UNK 0.0697
23 H2 1.9730 -0.3115 -0.2942 H 1 UNK 0.0614
24 H3 2.0628 0.5205 1.2338 H 1 UNK 0.0614
25 H4 2.7135 1.7088 -1.4552 H 1 UNK 0.0837
26 H5 2.7885 2.5566 0.0808 H 1 UNK 0.0837
27 H6 -0.7238 -0.5523 -1.9953 H 1 UNK 0.0621
28 H7 -2.6329 0.0134 1.9916 H 1 UNK 0.0621
29 H8 -1.2363 1.8649 -1.5055 H 1 UNK 0.0621
30 H9 0.4146 -4.2241 0.9678 H 1 UNK 0.0620
31 H10 0.1353 -0.8796 2.5213 H 1 UNK 0.0278
32 H11 1.2643 -2.2126 2.5618 H 1 UNK 0.0278
33 H12 -0.4330 -2.4957 2.8654 H 1 UNK 0.0278
34 H13 -0.5066 -2.8081 -2.8811 H 1 UNK 0.0618
35 H14 0.0630 -4.6415 -1.3970 H 1 UNK 0.0618
36 H15 -4.8460 0.9490 1.6075 H 1 UNK 0.0618
37 H16 -3.4470 2.8040 -1.8953 H 1 UNK 0.0618
38 H17 4.4265 1.8803 1.7333 H 1 UNK 0.0777
39 H18 5.5155 0.5649 1.3631 H 1 UNK 0.0777
40 H19 3.8199 0.2445 1.6371 H 1 UNK 0.0777
41 H20 5.1394 3.0039 -0.3060 H 1 UNK 0.0777
42 H21 5.0312 2.1545 -1.8291 H 1 UNK 0.0777
43 H22 6.2155 1.6684 -0.6399 H 1 UNK 0.0777
44 H23 -5.2495 2.3439 -0.3368 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 1
2 1 6 1
3 2 8 1
4 2 18 1
5 2 19 1
6 3 4 1
7 3 5 1
8 4 7 ar
9 4 9 ar
10 5 10 ar
11 5 11 ar
12 6 8 1
13 7 12 ar
14 7 13 1
15 9 14 ar
16 10 16 ar
17 11 17 ar
18 12 15 ar
19 14 15 ar
20 16 20 ar
21 17 20 ar
22 2 21 1
23 3 22 1
24 6 23 1
25 6 24 1
26 8 25 1
27 8 26 1
28 9 27 1
29 10 28 1
30 11 29 1
31 12 30 1
32 13 31 1
33 13 32 1
34 13 33 1
35 14 34 1
36 15 35 1
37 16 36 1
38 17 37 1
39 18 38 1
40 18 39 1
41 18 40 1
42 19 41 1
43 19 42 1
44 19 43 1
45 20 44 1
@<TRIPOS>MOLECULE
FDBD01020
29 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.5804 -0.5584 -2.4243 O.2 1 UNK -0.2739
2 O1 0.5748 -0.7675 2.3648 O.2 1 UNK -0.2739
3 O2 3.4088 2.0226 0.0907 O.2 1 UNK -0.2520
4 N 1.9538 0.7435 -1.1394 N.am 1 UNK -0.2387
5 N1 1.9490 0.6435 1.2016 N.am 1 UNK -0.2387
6 C 0.2257 -0.6356 -0.0289 C.3 1 UNK 0.1479
7 C1 0.1297 -2.1663 -0.0955 C.3 1 UNK -0.0293
8 C2 -1.1643 -0.0646 -0.0062 C.ar 1 UNK -0.0237
9 C3 0.9283 -0.1696 -1.3074 C.2 1 UNK 0.2398
10 C4 0.9247 -0.2821 1.2868 C.2 1 UNK 0.2398
11 C5 1.5044 -2.7996 -0.0877 C.3 1 UNK -0.0636
12 C6 -1.3401 1.3134 -0.0217 C.ar 1 UNK -0.0571
13 C7 -2.2575 -0.9212 0.0295 C.ar 1 UNK -0.0571
14 C8 2.4938 1.1980 0.0536 C.2 1 UNK 0.3122
15 C9 -2.6301 1.8435 -0.0009 C.ar 1 UNK -0.0615
16 C10 -3.5475 -0.3909 0.0501 C.ar 1 UNK -0.0615
17 C11 -3.7337 0.9915 0.0349 C.ar 1 UNK -0.0617
18 H 2.3458 1.1137 -1.9631 H 1 UNK 0.1591
19 H1 2.3363 0.9435 2.0556 H 1 UNK 0.1591
20 H2 -0.3786 -2.4457 -0.9946 H 1 UNK 0.0280
21 H3 -0.4079 -2.5107 0.7632 H 1 UNK 0.0280
22 H4 2.0560 -2.4651 -0.9413 H 1 UNK 0.0230
23 H5 1.4067 -3.8646 -0.1211 H 1 UNK 0.0230
24 H6 2.0223 -2.5168 0.8049 H 1 UNK 0.0230
25 H7 -0.5213 1.9410 -0.0484 H 1 UNK 0.0621
26 H8 -2.1161 -1.9434 0.0407 H 1 UNK 0.0621
27 H9 -2.7679 2.8662 -0.0120 H 1 UNK 0.0618
28 H10 -4.3642 -1.0213 0.0766 H 1 UNK 0.0618
29 H11 -4.6881 1.3838 0.0501 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 2
2 2 10 2
3 3 14 2
4 4 9 am
5 4 14 am
6 5 10 am
7 5 14 am
8 6 7 1
9 6 8 1
10 6 9 1
11 6 10 1
12 7 11 1
13 8 12 ar
14 8 13 ar
15 12 15 ar
16 13 16 ar
17 15 17 ar
18 16 17 ar
19 4 18 1
20 5 19 1
21 7 20 1
22 7 21 1
23 11 22 1
24 11 23 1
25 11 24 1
26 12 25 1
27 13 26 1
28 15 27 1
29 16 28 1
30 17 29 1
@<TRIPOS>MOLECULE
FDBD01021
46 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -2.0577 5.0074 -0.1681 F 1 UNK -0.2055
2 O -0.1142 -0.6058 1.6317 O.3 1 UNK -0.3595
3 N -4.5890 -2.2437 -0.2846 N.4 1 UNK 0.2309
4 N1 6.6871 -1.0539 -0.4822 N.1 1 UNK -0.1909
5 C -0.0689 -0.2351 0.2171 C.3 1 UNK 0.1202
6 C1 -0.9383 -1.2116 -0.5663 C.3 1 UNK -0.0105
7 C2 1.3867 -0.3360 -0.1353 C.ar 1 UNK -0.0060
8 C3 2.0972 -0.8275 0.9511 C.ar 1 UNK -0.0144
9 C4 -2.3644 -1.2495 -0.0198 C.3 1 UNK -0.0093
10 C5 -0.5970 1.1571 0.1140 C.ar 1 UNK -0.0113
11 C6 1.1730 -1.0948 2.0764 C.3 1 UNK 0.0747
12 C7 -3.2380 -2.2042 -0.8317 C.3 1 UNK -0.0323
13 C8 2.0297 -0.0275 -1.3251 C.ar 1 UNK -0.0540
14 C9 3.4660 -1.0243 0.8882 C.ar 1 UNK -0.0386
15 C10 -1.1369 1.6103 -1.0887 C.ar 1 UNK -0.0528
16 C11 -0.5495 2.0023 1.2216 C.ar 1 UNK -0.0528
17 C12 3.4109 -0.2165 -1.4028 C.ar 1 UNK -0.0440
18 C13 4.1253 -0.7115 -0.3017 C.ar 1 UNK 0.0521
19 C14 -1.6303 2.9115 -1.1841 C.ar 1 UNK -0.0261
20 C15 -1.0428 3.3036 1.1263 C.ar 1 UNK -0.0261
21 C16 -1.5830 3.7582 -0.0766 C.ar 1 UNK 0.1234
22 C17 -4.5657 -2.6709 1.1155 C.3 1 UNK -0.0433
23 C18 -5.4389 -3.1371 -1.0738 C.3 1 UNK -0.0433
24 C19 5.5385 -0.9005 -0.4012 C.1 1 UNK 0.0992
25 H -4.9785 -1.3021 -0.3299 H 1 UNK 0.2028
26 H1 -0.5124 -2.1907 -0.4961 H 1 UNK 0.0301
27 H2 -0.9763 -0.8865 -1.5850 H 1 UNK 0.0301
28 H3 -2.7834 -0.2661 -0.0674 H 1 UNK 0.0318
29 H4 -2.3320 -1.5952 0.9923 H 1 UNK 0.0318
30 H5 1.1256 -2.1437 2.2824 H 1 UNK 0.0610
31 H6 1.4926 -0.6181 2.9795 H 1 UNK 0.0610
32 H7 -3.2781 -1.8688 -1.8470 H 1 UNK 0.0814
33 H8 -2.8154 -3.1862 -0.7862 H 1 UNK 0.0814
34 H9 1.4997 0.3332 -2.1338 H 1 UNK 0.0622
35 H10 3.9856 -1.3928 1.7001 H 1 UNK 0.0634
36 H11 -1.1715 0.9836 -1.9079 H 1 UNK 0.0622
37 H12 -0.1497 1.6655 2.1114 H 1 UNK 0.0622
38 H13 3.9102 0.0098 -2.2772 H 1 UNK 0.0630
39 H14 -2.0303 3.2477 -2.0740 H 1 UNK 0.0646
40 H15 -1.0081 3.9299 1.9458 H 1 UNK 0.0646
41 H16 -4.1591 -3.6585 1.1803 H 1 UNK 0.0777
42 H17 -5.5621 -2.6691 1.5056 H 1 UNK 0.0777
43 H18 -3.9589 -1.9973 1.6839 H 1 UNK 0.0777
44 H19 -5.0434 -4.1306 -1.0366 H 1 UNK 0.0777
45 H20 -5.4637 -2.8009 -2.0893 H 1 UNK 0.0777
46 H21 -6.4307 -3.1327 -0.6723 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 21 1
2 2 5 1
3 2 11 1
4 3 12 1
5 3 22 1
6 3 23 1
7 4 24 3
8 5 6 1
9 5 7 1
10 5 10 1
11 6 9 1
12 7 8 ar
13 7 13 ar
14 8 11 1
15 8 14 ar
16 9 12 1
17 10 15 ar
18 10 16 ar
19 13 17 ar
20 14 18 ar
21 15 19 ar
22 16 20 ar
23 17 18 ar
24 18 24 1
25 19 21 ar
26 20 21 ar
27 3 25 1
28 6 26 1
29 6 27 1
30 9 28 1
31 9 29 1
32 11 30 1
33 11 31 1
34 12 32 1
35 12 33 1
36 13 34 1
37 14 35 1
38 15 36 1
39 16 37 1
40 17 38 1
41 19 39 1
42 20 40 1
43 22 41 1
44 22 42 1
45 22 43 1
46 23 44 1
47 23 45 1
48 23 46 1
@<TRIPOS>MOLECULE
FDBD01022
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 1.1133 0.1035 -0.0041 N.4 1 UNK 0.2514
2 N1 3.9986 0.1906 -0.1655 N.4 1 UNK 0.2405
3 C 1.8124 1.2857 -0.5222 C.3 1 UNK 0.0104
4 C1 1.8991 -1.1096 -0.2611 C.3 1 UNK 0.0104
5 C2 -0.2211 -0.0086 -0.5896 C.3 1 UNK 0.0313
6 C3 3.2122 1.4035 0.0906 C.3 1 UNK 0.0092
7 C4 3.2993 -0.9925 0.3507 C.3 1 UNK 0.0092
8 C5 -1.0922 1.2009 -0.2841 C.ar 1 UNK 0.0048
9 C6 -0.9105 -1.3123 -0.2151 C.ar 1 UNK 0.0048
10 C7 5.3322 0.3029 0.4219 C.3 1 UNK -0.0427
11 C8 -2.0623 1.5717 -1.1930 C.ar 1 UNK -0.0529
12 C9 -0.7401 -2.4149 -1.0275 C.ar 1 UNK -0.0529
13 C10 -0.8861 1.8917 0.8930 C.ar 1 UNK -0.0529
14 C11 -1.6861 -1.3535 0.9259 C.ar 1 UNK -0.0529
15 C12 -2.8606 2.6807 -0.9128 C.ar 1 UNK -0.0613
16 C13 -1.3723 -3.6100 -0.6841 C.ar 1 UNK -0.0613
17 C14 -1.6845 3.0007 1.1731 C.ar 1 UNK -0.0613
18 C15 -2.3181 -2.5486 1.2693 C.ar 1 UNK -0.0613
19 C16 -2.6719 3.3951 0.2702 C.ar 1 UNK -0.0617
20 C17 -2.1613 -3.6769 0.4644 C.ar 1 UNK -0.0617
21 H 1.0063 0.2096 1.0047 H 1 UNK 0.2048
22 H1 4.1068 0.0850 -1.1742 H 1 UNK 0.2035
23 H2 1.2481 2.1615 -0.2785 H 1 UNK 0.0868
24 H3 1.9101 1.1883 -1.5833 H 1 UNK 0.0868
25 H4 1.9890 -1.2517 -1.3178 H 1 UNK 0.0868
26 H5 1.3986 -1.9429 0.1862 H 1 UNK 0.0868
27 H6 -0.0802 -0.0271 -1.6501 H 1 UNK 0.0958
28 H7 3.7141 2.2443 -0.3408 H 1 UNK 0.0868
29 H8 3.1133 1.5304 1.1484 H 1 UNK 0.0868
30 H9 3.2115 -0.9115 1.4140 H 1 UNK 0.0868
31 H10 3.8615 -1.8641 0.0878 H 1 UNK 0.0868
32 H11 5.2465 0.4150 1.4826 H 1 UNK 0.0778
33 H12 5.8317 1.1560 0.0123 H 1 UNK 0.0778
34 H13 5.8948 -0.5800 0.2008 H 1 UNK 0.0778
35 H14 -2.1949 1.0372 -2.0658 H 1 UNK 0.0622
36 H15 -0.1545 -2.3562 -1.8752 H 1 UNK 0.0622
37 H16 -0.1532 1.5926 1.5551 H 1 UNK 0.0622
38 H17 -1.7966 -0.5137 1.5154 H 1 UNK 0.0622
39 H18 -3.5910 2.9727 -1.5809 H 1 UNK 0.0618
40 H19 -1.2563 -4.4447 -1.2797 H 1 UNK 0.0618
41 H20 -1.5447 3.5294 2.0483 H 1 UNK 0.0618
42 H21 -2.9018 -2.5980 2.1190 H 1 UNK 0.0618
43 H22 -3.2628 4.2154 0.4775 H 1 UNK 0.0618
44 H23 -2.6289 -4.5611 0.7185 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 1
2 1 4 1
3 1 5 1
4 2 6 1
5 2 7 1
6 2 10 1
7 3 6 1
8 4 7 1
9 5 8 1
10 5 9 1
11 8 11 ar
12 8 13 ar
13 9 12 ar
14 9 14 ar
15 11 15 ar
16 12 16 ar
17 13 17 ar
18 14 18 ar
19 15 19 ar
20 16 20 ar
21 17 19 ar
22 18 20 ar
23 1 21 1
24 2 22 1
25 3 23 1
26 3 24 1
27 4 25 1
28 4 26 1
29 5 27 1
30 6 28 1
31 6 29 1
32 7 30 1
33 7 31 1
34 10 32 1
35 10 33 1
36 10 34 1
37 11 35 1
38 12 36 1
39 13 37 1
40 14 38 1
41 15 39 1
42 16 40 1
43 17 41 1
44 18 42 1
45 19 43 1
46 20 44 1
@<TRIPOS>MOLECULE
FDBD01023
64 68 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.1882 0.6054 0.0671 O.3 1 UNK -0.3431
2 O1 4.5233 0.4846 -0.3327 O.3 1 UNK -0.3454
3 O2 2.5418 -4.0880 0.8723 O.3 1 UNK -0.3806
4 O3 6.1404 2.8472 0.0215 O.3 1 UNK -0.3836
5 O4 -0.0480 1.5131 -0.9634 O.3 1 UNK -0.5057
6 O5 -2.3927 -2.9941 1.1899 O.3 1 UNK -0.5057
7 O6 0.7211 -3.9005 -1.8197 O.2 1 UNK -0.2946
8 O7 -2.3128 2.5840 -0.9773 O.2 1 UNK -0.2865
9 O8 -4.5997 -1.7865 1.0752 O.2 1 UNK -0.2865
10 N 3.9030 4.5908 0.3694 N.4 1 UNK 0.2228
11 C 1.6475 -0.6442 -0.3599 C.3 1 UNK 0.0934
12 C1 1.7548 -3.1168 0.1875 C.3 1 UNK 0.1300
13 C2 2.4337 -1.7606 0.3306 C.3 1 UNK 0.0140
14 C3 0.3463 -3.0861 0.7848 C.3 1 UNK 0.0122
15 C4 0.1621 -0.6918 -0.0778 C.ar 1 UNK 0.0302
16 C5 -0.4489 -1.8524 0.4303 C.ar 1 UNK 0.0070
17 C6 3.2687 1.0127 -0.7675 C.3 1 UNK 0.1655
18 C7 3.7715 3.1398 0.4871 C.3 1 UNK 0.0093
19 C8 3.3106 2.5399 -0.8463 C.3 1 UNK 0.0439
20 C9 5.0940 2.4978 0.9291 C.3 1 UNK 0.1234
21 C10 4.9473 0.9691 0.9484 C.3 1 UNK 0.0900
22 C11 -0.6402 0.4192 -0.3942 C.ar 1 UNK 0.1345
23 C12 1.7598 -3.5879 -1.2397 C.2 1 UNK 0.1620
24 C13 -1.8353 -1.8632 0.6599 C.ar 1 UNK 0.1322
25 C14 -2.0225 0.3956 -0.1722 C.ar 1 UNK 0.0783
26 C15 -2.6193 -0.7442 0.3593 C.ar 1 UNK 0.0782
27 C16 6.2569 0.2650 1.2870 C.3 1 UNK -0.0359
28 C17 3.0977 -3.6561 -1.9251 C.3 1 UNK -0.0032
29 C18 -2.8369 1.5823 -0.5063 C.2 1 UNK 0.1981
30 C19 -4.0757 -0.7845 0.6044 C.2 1 UNK 0.1981
31 C20 -4.2934 1.5438 -0.2631 C.ar 1 UNK 0.0332
32 C21 -4.8911 0.4016 0.2734 C.ar 1 UNK 0.0332
33 C22 -5.0769 2.6617 -0.5736 C.ar 1 UNK -0.0502
34 C23 -6.2725 0.3771 0.4995 C.ar 1 UNK -0.0502
35 C24 -6.4531 2.6330 -0.3466 C.ar 1 UNK -0.0610
36 C25 -7.0497 1.4931 0.1887 C.ar 1 UNK -0.0610
37 H 2.5919 -3.8583 1.8134 H 1 UNK 0.2108
38 H1 6.2421 3.8116 0.0011 H 1 UNK 0.2102
39 H2 0.8776 1.5221 -1.1091 H 1 UNK 0.2922
40 H3 -1.8533 -3.7349 1.3855 H 1 UNK 0.2922
41 H4 3.0118 4.9902 0.0751 H 1 UNK 0.1998
42 H5 4.6197 4.8123 -0.3218 H 1 UNK 0.1998
43 H6 4.1693 4.9824 1.2728 H 1 UNK 0.1998
44 H7 1.7482 -0.7736 -1.4173 H 1 UNK 0.0649
45 H8 2.5214 -1.5274 1.3712 H 1 UNK 0.0326
46 H9 3.3941 -1.8233 -0.1370 H 1 UNK 0.0326
47 H10 0.4323 -3.1354 1.8502 H 1 UNK 0.0347
48 H11 -0.1810 -3.9210 0.3728 H 1 UNK 0.0347
49 H12 3.0973 0.6130 -1.7451 H 1 UNK 0.0912
50 H13 3.0357 2.9327 1.2359 H 1 UNK 0.0878
51 H14 2.3321 2.9065 -1.0767 H 1 UNK 0.0370
52 H15 4.0039 2.8257 -1.6096 H 1 UNK 0.0370
53 H16 5.3354 2.8554 1.9083 H 1 UNK 0.0676
54 H17 4.2205 0.7531 1.7033 H 1 UNK 0.0622
55 H18 6.9836 0.4811 0.5320 H 1 UNK 0.0255
56 H19 6.0926 -0.7914 1.3320 H 1 UNK 0.0255
57 H20 6.6133 0.6112 2.2346 H 1 UNK 0.0255
58 H21 2.9670 -4.0033 -2.9287 H 1 UNK 0.0307
59 H22 3.7363 -4.3311 -1.3945 H 1 UNK 0.0307
60 H23 3.5412 -2.6824 -1.9394 H 1 UNK 0.0307
61 H24 -4.6366 3.5066 -0.9702 H 1 UNK 0.0625
62 H25 -6.7157 -0.4663 0.8960 H 1 UNK 0.0625
63 H26 -7.0303 3.4573 -0.5755 H 1 UNK 0.0618
64 H27 -8.0680 1.4745 0.3555 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 11 1
2 1 17 1
3 2 17 1
4 2 21 1
5 3 12 1
6 4 20 1
7 5 22 1
8 6 24 1
9 7 23 2
10 8 29 2
11 9 30 2
12 10 18 1
13 11 13 1
14 11 15 1
15 12 13 1
16 12 14 1
17 12 23 1
18 14 16 1
19 15 16 ar
20 15 22 ar
21 16 24 ar
22 17 19 1
23 18 19 1
24 18 20 1
25 20 21 1
26 21 27 1
27 22 25 ar
28 23 28 1
29 24 26 ar
30 25 26 ar
31 25 29 1
32 26 30 1
33 29 31 1
34 30 32 1
35 31 32 ar
36 31 33 ar
37 32 34 ar
38 33 35 ar
39 34 36 ar
40 35 36 ar
41 3 37 1
42 4 38 1
43 5 39 1
44 6 40 1
45 10 41 1
46 10 42 1
47 10 43 1
48 11 44 1
49 13 45 1
50 13 46 1
51 14 47 1
52 14 48 1
53 17 49 1
54 18 50 1
55 19 51 1
56 19 52 1
57 20 53 1
58 21 54 1
59 27 55 1
60 27 56 1
61 27 57 1
62 28 58 1
63 28 59 1
64 28 60 1
65 33 61 1
66 34 62 1
67 35 63 1
68 36 64 1
@<TRIPOS>MOLECULE
FDBD01024
29 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 5.0821 -0.5194 0.6697 Cl 1 UNK -0.0835
2 S -1.3249 1.7255 0.0783 S.O2 1 UNK -0.0073
3 O -1.7200 2.7217 -0.8997 O.2 1 UNK -0.1722
4 O1 -0.4271 2.0749 1.1634 O.2 1 UNK -0.1722
5 O2 -2.8942 -2.4030 0.4222 O.2 1 UNK -0.2755
6 N -1.5209 -0.9384 -0.7511 N.am 1 UNK -0.2790
7 C -0.7023 0.2903 -0.8068 C.3 1 UNK 0.1693
8 C1 -2.8077 1.0981 0.8194 C.3 1 UNK 0.0764
9 C2 -2.5423 -0.2707 1.4030 C.3 1 UNK 0.0436
10 C3 0.7531 0.0877 -0.4343 C.ar 1 UNK -0.0057
11 C4 -2.3444 -1.3038 0.3150 C.2 1 UNK 0.2185
12 C5 -1.3418 -1.8773 -1.8562 C.3 1 UNK 0.0052
13 C6 1.7354 0.8972 -1.0020 C.ar 1 UNK -0.0538
14 C7 1.1058 -0.9089 0.4741 C.ar 1 UNK -0.0538
15 C8 3.0747 0.7096 -0.6600 C.ar 1 UNK -0.0430
16 C9 2.4450 -1.0963 0.8161 C.ar 1 UNK -0.0430
17 C10 3.4295 -0.2872 0.2490 C.ar 1 UNK 0.0410
18 H -0.7825 0.5146 -1.8500 H 1 UNK 0.0797
19 H1 -3.5743 1.0260 0.0764 H 1 UNK 0.0505
20 H2 -3.1244 1.7610 1.5973 H 1 UNK 0.0505
21 H3 -3.3755 -0.5585 2.0094 H 1 UNK 0.0374
22 H4 -1.6476 -0.2207 1.9878 H 1 UNK 0.0374
23 H5 -0.6869 -1.4487 -2.5858 H 1 UNK 0.0429
24 H6 -2.2904 -2.0838 -2.3060 H 1 UNK 0.0429
25 H7 -0.9170 -2.7869 -1.4861 H 1 UNK 0.0429
26 H8 1.4723 1.6344 -1.6745 H 1 UNK 0.0622
27 H9 0.3770 -1.5074 0.8931 H 1 UNK 0.0622
28 H10 3.8031 1.3083 -1.0795 H 1 UNK 0.0632
29 H11 2.7074 -1.8336 1.4888 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 17 1
2 2 3 2
3 2 4 2
4 2 7 1
5 2 8 1
6 5 11 2
7 6 7 1
8 6 11 am
9 6 12 1
10 7 10 1
11 8 9 1
12 9 11 1
13 10 13 ar
14 10 14 ar
15 13 15 ar
16 14 16 ar
17 15 17 ar
18 16 17 ar
19 7 18 1
20 8 19 1
21 8 20 1
22 9 21 1
23 9 22 1
24 12 23 1
25 12 24 1
26 12 25 1
27 13 26 1
28 14 27 1
29 15 28 1
30 16 29 1
@<TRIPOS>MOLECULE
FDBD01025
52 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.9446 4.4538 0.3226 O.3 1 UNK -0.4640
2 O1 4.3922 1.8571 -0.4672 O.3 1 UNK -0.3868
3 O2 -1.0186 3.5099 1.0633 O.2 1 UNK -0.2505
4 O3 2.2046 -3.8364 0.7736 O.3 1 UNK -0.4526
5 O4 4.1908 -3.2599 -0.4607 O.3 1 UNK -0.4526
6 O5 -2.8646 -0.6262 -2.5437 O.3 1 UNK -0.4913
7 O6 -4.1080 -0.3271 2.0716 O.3 1 UNK -0.4913
8 O7 -4.7725 -0.9023 -0.5547 O.3 1 UNK -0.4885
9 C 2.1686 2.5078 0.1211 C.3 1 UNK 0.0372
10 C1 0.7048 2.1431 -0.0012 C.3 1 UNK 0.0757
11 C2 0.4436 0.8241 0.7383 C.3 1 UNK 0.0233
12 C3 3.0189 1.5539 -0.6975 C.3 1 UNK 0.0872
13 C4 1.5086 -0.2321 0.3896 C.ar 1 UNK -0.0299
14 C5 2.1546 3.9609 -0.2818 C.3 1 UNK 0.0987
15 C6 2.7185 0.1160 -0.2926 C.ar 1 UNK -0.0113
16 C7 0.0821 3.4042 0.5479 C.2 1 UNK 0.3116
17 C8 -0.9433 0.3647 0.3945 C.ar 1 UNK -0.0320
18 C9 1.3098 -1.5667 0.7999 C.ar 1 UNK -0.0120
19 C10 3.6485 -0.8872 -0.6271 C.ar 1 UNK -0.0102
20 C11 2.2593 -2.5109 0.4691 C.ar 1 UNK 0.1665
21 C12 3.3915 -2.1825 -0.2320 C.ar 1 UNK 0.1666
22 C13 -1.8924 0.2294 1.4011 C.ar 1 UNK -0.0123
23 C14 -1.2652 0.0783 -0.9271 C.ar 1 UNK -0.0123
24 C15 -2.5541 -0.3491 -1.2465 C.ar 1 UNK 0.1654
25 C16 -3.1812 -0.1981 1.0816 C.ar 1 UNK 0.1654
26 C17 -3.5119 -0.4874 -0.2422 C.ar 1 UNK 0.2035
27 C18 3.4318 -4.3056 0.1792 C.3 1 UNK 0.2332
28 C19 -3.3678 0.4494 -3.3336 C.3 1 UNK 0.0790
29 C20 -4.1940 -1.5958 2.7177 C.3 1 UNK 0.0790
30 C21 -4.8991 -2.1854 -1.1631 C.3 1 UNK 0.0791
31 H 4.5691 2.7742 -0.7290 H 1 UNK 0.2102
32 H1 2.6208 2.4056 1.0854 H 1 UNK 0.0370
33 H2 0.3038 1.9172 -0.9672 H 1 UNK 0.0427
34 H3 0.5138 0.9734 1.7955 H 1 UNK 0.0405
35 H4 2.7969 1.6641 -1.7384 H 1 UNK 0.0648
36 H5 3.0121 4.4741 0.1006 H 1 UNK 0.0701
37 H6 2.1849 4.1045 -1.3417 H 1 UNK 0.0701
38 H7 0.4697 -1.8318 1.3375 H 1 UNK 0.0658
39 H8 4.5040 -0.6575 -1.1566 H 1 UNK 0.0659
40 H9 -1.6448 0.4441 2.3797 H 1 UNK 0.0658
41 H10 -0.5544 0.1813 -1.6681 H 1 UNK 0.0658
42 H11 3.1925 -5.0484 -0.5528 H 1 UNK 0.1166
43 H12 4.0369 -4.6989 0.9692 H 1 UNK 0.1166
44 H13 -3.5702 0.1000 -4.3245 H 1 UNK 0.0660
45 H14 -2.6406 1.2333 -3.3734 H 1 UNK 0.0660
46 H15 -4.2701 0.8219 -2.8955 H 1 UNK 0.0660
47 H16 -4.9550 -1.5625 3.4692 H 1 UNK 0.0660
48 H17 -3.2538 -1.8290 3.1722 H 1 UNK 0.0660
49 H18 -4.4377 -2.3476 1.9964 H 1 UNK 0.0660
50 H19 -5.9319 -2.3885 -1.3555 H 1 UNK 0.0660
51 H20 -4.5052 -2.9322 -0.5059 H 1 UNK 0.0660
52 H21 -4.3553 -2.1984 -2.0845 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 14 1
2 1 16 1
3 2 12 1
4 3 16 2
5 4 20 1
6 4 27 1
7 5 21 1
8 5 27 1
9 6 24 1
10 6 28 1
11 7 25 1
12 7 29 1
13 8 26 1
14 8 30 1
15 9 10 1
16 9 12 1
17 9 14 1
18 10 11 1
19 10 16 1
20 11 13 1
21 11 17 1
22 12 15 1
23 13 15 ar
24 13 18 ar
25 15 19 ar
26 17 22 ar
27 17 23 ar
28 18 20 ar
29 19 21 ar
30 20 21 ar
31 22 25 ar
32 23 24 ar
33 24 26 ar
34 25 26 ar
35 2 31 1
36 9 32 1
37 10 33 1
38 11 34 1
39 12 35 1
40 14 36 1
41 14 37 1
42 18 38 1
43 19 39 1
44 22 40 1
45 23 41 1
46 27 42 1
47 27 43 1
48 28 44 1
49 28 45 1
50 28 46 1
51 29 47 1
52 29 48 1
53 29 49 1
54 30 50 1
55 30 51 1
56 30 52 1
@<TRIPOS>MOLECULE
FDBD01026
104 109 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.4489 3.1449 -0.9721 O.3 1 UNK -0.3753
2 O1 -1.8332 0.6904 -0.5635 O.3 1 UNK -0.4556
3 O2 3.6931 3.1730 -0.6850 O.3 1 UNK -0.4677
4 O3 1.8871 3.8823 0.5688 O.2 1 UNK -0.2504
5 O4 -2.6672 -0.1586 -2.5437 O.2 1 UNK -0.2456
6 O5 10.5167 0.1074 0.3630 O.3 1 UNK -0.3796
7 O6 -9.7264 -1.9952 -0.9981 O.3 1 UNK -0.3771
8 O7 -8.2612 1.1666 2.2872 O.3 1 UNK -0.3771
9 O8 -10.2412 -0.4744 1.2587 O.3 1 UNK -0.3746
10 N 2.5917 -2.1129 0.3369 N.4 1 UNK 0.2416
11 N1 5.6731 -0.0643 1.0194 N.4 1 UNK 0.2358
12 C 2.4198 0.6670 -0.6661 C.3 1 UNK -0.0125
13 C1 1.6652 -0.4941 -1.3425 C.3 1 UNK 0.0065
14 C2 2.6362 0.3500 0.8272 C.3 1 UNK -0.0003
15 C3 1.6806 1.9978 -0.9211 C.3 1 UNK 0.0894
16 C4 3.2912 -1.0205 1.0686 C.3 1 UNK 0.0234
17 C5 2.3945 -1.8223 -1.0917 C.3 1 UNK -0.0281
18 C6 0.1960 -0.5561 -0.8973 C.3 1 UNK -0.0052
19 C7 0.2048 1.9598 -0.5047 C.3 1 UNK 0.1083
20 C8 -0.5257 0.7690 -1.1321 C.3 1 UNK 0.1306
21 C9 4.7693 -1.0659 0.8039 C.3 1 UNK 0.0249
22 C10 3.2834 -3.4116 0.5301 C.3 1 UNK -0.0309
23 C11 5.4564 -2.1777 0.3595 C.3 1 UNK 0.0200
24 C12 4.7512 -3.4504 0.0360 C.3 1 UNK -0.0039
25 C13 2.4028 3.1295 -0.2463 C.2 1 UNK 0.3129
26 C14 6.8312 -1.8296 0.2705 C.3 1 UNK 0.0105
27 C15 6.9395 -0.4993 0.6892 C.3 1 UNK -0.0164
28 C16 -1.6463 3.3855 -0.2530 C.3 1 UNK 0.0370
29 C17 7.9987 -2.5125 -0.1250 C.3 1 UNK -0.0423
30 C18 -2.8045 0.2071 -1.3871 C.2 1 UNK 0.3320
31 C19 8.1627 0.1794 0.7327 C.3 1 UNK 0.0168
32 C20 9.2278 -1.8444 -0.0875 C.3 1 UNK -0.0260
33 C21 9.3061 -0.5191 0.3350 C.3 1 UNK 0.0634
34 C22 4.5001 4.2109 -0.1198 C.3 1 UNK 0.0817
35 C23 -4.0766 0.2018 -0.6297 C.2 1 UNK 0.0189
36 C24 -5.1973 -0.2325 -1.2237 C.2 1 UNK -0.0740
37 C25 10.5338 1.4629 0.8045 C.3 1 UNK 0.0368
38 C26 -6.5182 -0.2956 -0.5737 C.3 1 UNK -0.0175
39 C27 -6.7740 0.4720 0.5625 C.3 1 UNK -0.0177
40 C28 -7.5131 -1.1231 -1.0946 C.3 1 UNK -0.0177
41 C29 -8.7636 -1.1830 -0.4794 C.3 1 UNK 0.0873
42 C30 -8.0245 0.4122 1.1777 C.3 1 UNK 0.0873
43 C31 -9.0191 -0.4153 0.6568 C.3 1 UNK 0.1104
44 C32 -9.7770 -3.3342 -0.5095 C.3 1 UNK 0.0369
45 C33 -7.9661 0.5726 3.5498 C.3 1 UNK 0.0369
46 C34 -11.2289 0.4504 0.8095 C.3 1 UNK 0.0370
47 H 1.6586 -2.1780 0.7438 H 1 UNK 0.2038
48 H1 5.6530 0.2041 2.0032 H 1 UNK 0.2021
49 H2 5.4307 0.7388 0.4392 H 1 UNK 0.2021
50 H3 3.3936 0.7808 -1.0946 H 1 UNK 0.0316
51 H4 1.6555 -0.3147 -2.3973 H 1 UNK 0.0357
52 H5 1.6858 0.3637 1.3186 H 1 UNK 0.0325
53 H6 3.3014 1.0925 1.2160 H 1 UNK 0.0325
54 H7 1.6837 2.1576 -1.9791 H 1 UNK 0.0443
55 H8 3.1785 -1.1829 2.1202 H 1 UNK 0.0908
56 H9 1.8183 -2.6137 -1.5236 H 1 UNK 0.0817
57 H10 3.3640 -1.7424 -1.5373 H 1 UNK 0.0817
58 H11 0.1602 -0.7895 0.1463 H 1 UNK 0.0306
59 H12 -0.2952 -1.3090 -1.4776 H 1 UNK 0.0306
60 H13 0.1745 1.8806 0.5619 H 1 UNK 0.0641
61 H14 -0.5631 0.9287 -2.1895 H 1 UNK 0.0760
62 H15 3.7311 -0.8171 0.7328 H 1 UNK 0.0910
63 H16 2.7347 -4.1621 0.0004 H 1 UNK 0.0815
64 H17 3.3186 -3.5779 1.5865 H 1 UNK 0.0815
65 H18 5.4742 -3.2236 0.1346 H 1 UNK 0.0364
66 H19 4.7600 -3.5959 -1.0240 H 1 UNK 0.0322
67 H20 5.2560 -4.2551 0.5285 H 1 UNK 0.0322
68 H21 7.1015 -2.8015 -0.0863 H 1 UNK 0.0360
69 H22 7.6045 0.3240 0.8467 H 1 UNK 0.0854
70 H23 -2.1119 4.2750 -0.6230 H 1 UNK 0.0524
71 H24 -1.4202 3.5068 0.7858 H 1 UNK 0.0524
72 H25 -2.3107 2.5563 -0.3789 H 1 UNK 0.0524
73 H26 7.8471 -2.8312 -1.1351 H 1 UNK 0.0271
74 H27 8.1050 -3.2812 0.6117 H 1 UNK 0.0271
75 H28 8.3168 0.4965 1.7429 H 1 UNK 0.0345
76 H29 8.0620 0.9661 0.0144 H 1 UNK 0.0345
77 H30 9.6204 -1.8713 -1.0825 H 1 UNK 0.0290
78 H31 9.7606 -2.3696 0.6774 H 1 UNK 0.0290
79 H32 8.3901 -1.0583 0.2121 H 1 UNK 0.0598
80 H33 5.4877 4.1570 -0.5280 H 1 UNK 0.0661
81 H34 4.5459 4.0887 0.9422 H 1 UNK 0.0661
82 H35 4.0700 5.1630 -0.3510 H 1 UNK 0.0661
83 H36 -4.1005 0.5300 0.3484 H 1 UNK 0.0686
84 H37 -5.1301 -0.5445 -2.2051 H 1 UNK 0.0577
85 H38 11.5372 1.8337 0.7791 H 1 UNK 0.0524
86 H39 10.1589 1.5168 1.8052 H 1 UNK 0.0524
87 H40 9.9181 2.0555 0.1606 H 1 UNK 0.0524
88 H41 -5.5455 0.1060 -0.7671 H 1 UNK 0.0345
89 H42 -6.6135 1.4936 0.2876 H 1 UNK 0.0297
90 H43 -6.1186 0.0512 1.2962 H 1 UNK 0.0297
91 H44 -7.1197 -2.1182 -1.0922 H 1 UNK 0.0297
92 H45 -7.7277 -0.6812 -2.0451 H 1 UNK 0.0297
93 H46 -9.4502 -0.8776 0.2823 H 1 UNK 0.0623
94 H47 -9.0366 0.0652 1.1914 H 1 UNK 0.0623
95 H48 -9.0659 0.4424 0.0188 H 1 UNK 0.0648
96 H49 -10.5718 -3.8612 -0.9948 H 1 UNK 0.0524
97 H50 -9.9495 -3.3223 0.5464 H 1 UNK 0.0524
98 H51 -8.8477 -3.8237 -0.7136 H 1 UNK 0.0524
99 H52 -8.1955 1.2654 4.3323 H 1 UNK 0.0524
100 H53 -6.9273 0.3195 3.5908 H 1 UNK 0.0524
101 H54 -8.5541 -0.3127 3.6736 H 1 UNK 0.0524
102 H55 -12.1347 0.2995 1.3587 H 1 UNK 0.0524
103 H56 -11.4139 0.2962 -0.2330 H 1 UNK 0.0524
104 H57 -10.8793 1.4495 0.9658 H 1 UNK 0.0524
@<TRIPOS>BOND
1 1 19 1
2 1 28 1
3 2 20 1
4 2 30 1
5 3 25 1
6 3 34 1
7 4 25 2
8 5 30 2
9 6 33 1
10 6 37 1
11 7 41 1
12 7 44 1
13 8 42 1
14 8 45 1
15 9 43 1
16 9 46 1
17 10 16 1
18 10 17 1
19 10 22 1
20 11 21 1
21 11 27 1
22 12 13 1
23 12 14 1
24 12 15 1
25 13 17 1
26 13 18 1
27 14 16 1
28 15 19 1
29 15 25 1
30 16 21 1
31 18 20 1
32 19 20 1
33 21 23 1
34 22 24 1
35 23 24 1
36 23 26 1
37 26 27 1
38 26 29 1
39 27 31 1
40 29 32 1
41 30 35 1
42 31 33 1
43 32 33 1
44 35 36 2
45 36 38 1
46 38 39 1
47 38 40 1
48 39 42 1
49 40 41 1
50 41 43 1
51 42 43 1
52 10 47 1
53 11 48 1
54 11 49 1
55 12 50 1
56 13 51 1
57 14 52 1
58 14 53 1
59 15 54 1
60 16 55 1
61 17 56 1
62 17 57 1
63 18 58 1
64 18 59 1
65 19 60 1
66 20 61 1
67 21 62 1
68 22 63 1
69 22 64 1
70 23 65 1
71 24 66 1
72 24 67 1
73 26 68 1
74 27 69 1
75 28 70 1
76 28 71 1
77 28 72 1
78 29 73 1
79 29 74 1
80 31 75 1
81 31 76 1
82 32 77 1
83 32 78 1
84 33 79 1
85 34 80 1
86 34 81 1
87 34 82 1
88 35 83 1
89 36 84 1
90 37 85 1
91 37 86 1
92 37 87 1
93 38 88 1
94 39 89 1
95 39 90 1
96 40 91 1
97 40 92 1
98 41 93 1
99 42 94 1
100 43 95 1
101 44 96 1
102 44 97 1
103 44 98 1
104 45 99 1
105 45 100 1
106 45 101 1
107 46 102 1
108 46 103 1
109 46 104 1
@<TRIPOS>MOLECULE
FDBD01027
29 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -2.2988 3.7376 0.2524 Cl 1 UNK -0.1241
2 Cl1 4.9997 0.8072 0.2413 Cl 1 UNK -0.1241
3 P -0.1732 -0.3019 -0.6917 P.3 1 UNK 0.3458
4 O 0.0199 -1.8851 -1.0364 O.3 1 UNK -0.3053
5 O1 -0.1477 0.5011 -1.9706 O.2 1 UNK -0.2542
6 N -1.6131 -0.2295 0.1493 N.3 1 UNK -0.2178
7 N1 1.0488 0.0763 0.3696 N.3 1 UNK -0.2314
8 C -1.8694 -1.2792 1.1438 C.3 1 UNK 0.0105
9 C1 -1.6414 -2.6678 0.5372 C.3 1 UNK -0.0156
10 C2 -0.2289 -2.8385 -0.0097 C.3 1 UNK 0.0584
11 C3 -2.0409 1.0693 0.6662 C.3 1 UNK 0.0218
12 C4 2.4132 0.0806 -0.1329 C.3 1 UNK 0.0188
13 C5 -1.7984 2.1496 -0.3765 C.3 1 UNK 0.0358
14 C6 3.3303 0.7805 0.8581 C.3 1 UNK 0.0356
15 H 1.0086 -0.6003 1.1318 H 1 UNK 0.1326
16 H1 -2.8825 -1.2048 1.4798 H 1 UNK 0.0432
17 H2 -1.1954 -1.1475 1.9643 H 1 UNK 0.0432
18 H3 -2.3388 -2.8127 -0.2613 H 1 UNK 0.0300
19 H4 -1.7796 -3.3900 1.3146 H 1 UNK 0.0300
20 H5 0.4762 -2.6967 0.7825 H 1 UNK 0.0565
21 H6 -0.1289 -3.8231 -0.4164 H 1 UNK 0.0565
22 H7 -1.4846 1.2993 1.5508 H 1 UNK 0.0443
23 H8 -3.0855 1.0297 0.8945 H 1 UNK 0.0443
24 H9 2.4441 0.5966 -1.0697 H 1 UNK 0.0441
25 H10 2.7425 -0.9290 -0.2636 H 1 UNK 0.0441
26 H11 -0.7567 2.1783 -0.6195 H 1 UNK 0.0442
27 H12 -2.3724 1.9247 -1.2510 H 1 UNK 0.0442
28 H13 2.9917 1.7850 1.0039 H 1 UNK 0.0442
29 H14 3.3105 0.2489 1.7865 H 1 UNK 0.0442
@<TRIPOS>BOND
1 1 13 1
2 2 14 1
3 3 4 1
4 3 5 2
5 3 6 1
6 3 7 1
7 4 10 1
8 6 8 1
9 6 11 1
10 7 12 1
11 8 9 1
12 9 10 1
13 11 13 1
14 12 14 1
15 7 15 1
16 8 16 1
17 8 17 1
18 9 18 1
19 9 19 1
20 10 20 1
21 10 21 1
22 11 22 1
23 11 23 1
24 12 24 1
25 12 25 1
26 13 26 1
27 13 27 1
28 14 28 1
29 14 29 1
@<TRIPOS>MOLECULE
FDBD01028
53 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.0142 -0.0693 0.3275 O.3 1 UNK -0.4885
2 O1 4.7310 2.0675 0.7942 O.3 1 UNK -0.3831
3 O2 0.6801 -0.1078 1.6262 O.2 1 UNK -0.2919
4 N 1.3915 2.9365 -0.5482 N.4 1 UNK 0.2289
5 C 3.7209 2.1606 -0.2145 C.3 1 UNK 0.1285
6 C1 2.4915 2.8331 0.4009 C.3 1 UNK -0.0038
7 C2 3.4388 0.7589 -0.7507 C.3 1 UNK 0.1204
8 C3 0.2168 3.5280 0.0781 C.3 1 UNK -0.0338
9 C4 -1.0914 -1.2845 0.4917 C.3 1 UNK 0.0146
10 C5 -1.9549 -0.0229 0.5605 C.3 1 UNK -0.0207
11 C6 -0.9297 3.6190 -0.9258 C.3 1 UNK -0.0154
12 C7 1.4237 -1.8713 0.2598 C.ar 1 UNK 0.0590
13 C8 2.7020 -1.3667 0.0207 C.ar 1 UNK 0.1311
14 C9 0.3857 -1.0323 0.8425 C.2 1 UNK 0.1670
15 C10 -3.3937 -0.3132 0.2195 C.ar 1 UNK -0.0469
16 C11 1.1254 -3.1956 -0.0612 C.ar 1 UNK -0.0477
17 C12 3.6819 -2.1866 -0.5393 C.ar 1 UNK -0.0192
18 C13 -2.1630 4.2536 -0.3018 C.3 1 UNK -0.0605
19 C14 2.1053 -4.0151 -0.6214 C.ar 1 UNK -0.0609
20 C15 -3.8283 -0.2264 -1.1032 C.ar 1 UNK -0.0586
21 C16 -4.2911 -0.6695 1.2263 C.ar 1 UNK -0.0586
22 C17 3.3834 -3.5107 -0.8605 C.ar 1 UNK -0.0583
23 C18 -5.1600 -0.4954 -1.4191 C.ar 1 UNK -0.0615
24 C19 -5.6229 -0.9386 0.9103 C.ar 1 UNK -0.0615
25 C20 -6.0572 -0.8515 -0.4124 C.ar 1 UNK -0.0617
26 H 4.9207 2.9520 1.1444 H 1 UNK 0.2102
27 H1 1.1549 2.0042 -0.8877 H 1 UNK 0.2014
28 H2 1.6838 3.5343 -1.3212 H 1 UNK 0.2014
29 H3 4.0309 2.7584 -1.0460 H 1 UNK 0.0681
30 H4 2.1681 2.2570 1.2426 H 1 UNK 0.0840
31 H5 2.7694 3.8243 0.6928 H 1 UNK 0.0840
32 H6 2.6691 0.8060 -1.4924 H 1 UNK 0.0725
33 H7 4.3253 0.3539 -1.1924 H 1 UNK 0.0725
34 H8 0.4595 4.5101 0.4267 H 1 UNK 0.0814
35 H9 -0.0872 2.9124 0.8988 H 1 UNK 0.0814
36 H10 -1.1420 -1.6766 -0.5026 H 1 UNK 0.0348
37 H11 -1.4760 -1.9712 1.2165 H 1 UNK 0.0348
38 H12 -1.5727 0.6971 -0.1326 H 1 UNK 0.0317
39 H13 -1.9185 0.3521 1.5620 H 1 UNK 0.0317
40 H14 -1.1772 2.6339 -1.2622 H 1 UNK 0.0314
41 H15 -0.6133 4.2308 -1.7446 H 1 UNK 0.0314
42 H16 0.1797 -3.5690 0.1158 H 1 UNK 0.0626
43 H17 4.6277 -1.8134 -0.7159 H 1 UNK 0.0654
44 H18 -2.4949 3.6548 0.5205 H 1 UNK 0.0232
45 H19 -2.9408 4.3167 -1.0339 H 1 UNK 0.0232
46 H20 -1.9210 5.2358 0.0470 H 1 UNK 0.0232
47 H21 1.8845 -4.9948 -0.8590 H 1 UNK 0.0618
48 H22 -3.1644 0.0369 -1.8481 H 1 UNK 0.0620
49 H23 -3.9698 -0.7340 2.2049 H 1 UNK 0.0620
50 H24 4.1083 -4.1171 -1.2751 H 1 UNK 0.0619
51 H25 -5.4814 -0.4309 -2.3977 H 1 UNK 0.0618
52 H26 -6.2869 -1.2021 1.6551 H 1 UNK 0.0618
53 H27 -7.0425 -1.0506 -0.6461 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 7 1
2 1 13 1
3 2 5 1
4 3 14 2
5 4 6 1
6 4 8 1
7 5 6 1
8 5 7 1
9 8 11 1
10 9 10 1
11 9 14 1
12 10 15 1
13 11 18 1
14 12 13 ar
15 12 14 1
16 12 16 ar
17 13 17 ar
18 15 20 ar
19 15 21 ar
20 16 19 ar
21 17 22 ar
22 19 22 ar
23 20 23 ar
24 21 24 ar
25 23 25 ar
26 24 25 ar
27 2 26 1
28 4 27 1
29 4 28 1
30 5 29 1
31 6 30 1
32 6 31 1
33 7 32 1
34 7 33 1
35 8 34 1
36 8 35 1
37 9 36 1
38 9 37 1
39 10 38 1
40 10 39 1
41 11 40 1
42 11 41 1
43 16 42 1
44 17 43 1
45 18 44 1
46 18 45 1
47 18 46 1
48 19 47 1
49 20 48 1
50 21 49 1
51 22 50 1
52 23 51 1
53 24 52 1
54 25 53 1
@<TRIPOS>MOLECULE
FDBD01029
46 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.3481 -0.0431 -1.4754 O.3 1 UNK -0.4764
2 O1 1.0921 2.6455 -0.1296 O.3 1 UNK -0.3819
3 O2 -3.6117 1.9732 -0.1866 O.2 1 UNK -0.2934
4 O3 -3.6888 -2.5505 -0.8043 O.3 1 UNK -0.5033
5 N 2.6104 0.3444 0.0358 N.4 1 UNK 0.2425
6 C -0.2097 0.6516 -0.5852 C.3 1 UNK 0.0820
7 C1 0.4832 1.5008 0.4907 C.3 1 UNK 0.1226
8 C2 1.6095 0.6012 1.1041 C.3 1 UNK 0.0139
9 C3 -1.5552 1.1417 -1.1443 C.3 1 UNK 0.1704
10 C4 0.8033 0.2982 -1.6997 C.3 1 UNK 0.0040
11 C5 -0.7182 -0.6102 0.0221 C.ar 1 UNK 0.0146
12 C6 -0.5179 2.0544 1.5203 C.3 1 UNK -0.0109
13 C7 1.0363 -0.6938 1.7816 C.3 1 UNK 0.0187
14 C8 2.0809 -0.3545 -1.1396 C.3 1 UNK -0.0302
15 C9 -0.1438 -1.3032 1.0706 C.ar 1 UNK -0.0343
16 C10 -1.6307 2.8400 0.8283 C.3 1 UNK 0.0124
17 C11 -2.3803 1.9644 -0.1502 C.2 1 UNK 0.1745
18 C12 -1.9039 -0.9850 -0.5767 C.ar 1 UNK 0.1669
19 C13 3.8375 -0.2778 0.5209 C.3 1 UNK -0.0129
20 C14 -0.7726 -2.4861 1.4592 C.ar 1 UNK -0.0544
21 C15 -2.5321 -2.1555 -0.2190 C.ar 1 UNK 0.1588
22 C16 -1.9478 -2.9157 0.8047 C.ar 1 UNK -0.0162
23 C17 4.9109 -0.2685 -0.5237 C.2 1 UNK -0.0465
24 C18 5.4967 -1.3713 -1.0038 C.2 1 UNK -0.0977
25 H 1.7363 2.3500 -0.7919 H 1 UNK 0.2105
26 H1 -4.0687 -2.0335 -1.4872 H 1 UNK 0.2923
27 H2 2.8583 1.2806 -0.2844 H 1 UNK 0.2041
28 H3 2.0981 1.1050 1.9118 H 1 UNK 0.0883
29 H4 -1.3367 1.7711 -1.9816 H 1 UNK 0.0824
30 H5 1.0730 1.1951 -2.2171 H 1 UNK 0.0328
31 H6 0.3362 -0.4053 -2.3569 H 1 UNK 0.0328
32 H7 -0.0017 2.7012 2.1986 H 1 UNK 0.0299
33 H8 -0.9557 1.2332 2.0483 H 1 UNK 0.0299
34 H9 0.7336 -0.4438 2.7770 H 1 UNK 0.0369
35 H10 1.8184 -1.4234 1.7518 H 1 UNK 0.0369
36 H11 1.8562 -1.3637 -0.8642 H 1 UNK 0.0815
37 H12 2.8275 -0.3074 -1.9046 H 1 UNK 0.0815
38 H13 -1.2009 3.6661 0.3013 H 1 UNK 0.0344
39 H14 -2.3172 3.1877 1.5717 H 1 UNK 0.0344
40 H15 3.6284 -1.2908 0.7948 H 1 UNK 0.0861
41 H16 4.1859 0.2819 1.3637 H 1 UNK 0.0861
42 H17 -0.3774 -3.0496 2.2281 H 1 UNK 0.0622
43 H18 -2.3856 -3.8071 1.0853 H 1 UNK 0.0655
44 H19 5.2172 0.6441 -0.8957 H 1 UNK 0.0619
45 H20 5.2140 -2.2999 -0.6535 H 1 UNK 0.0534
46 H21 6.2313 -1.2933 -1.7245 H 1 UNK 0.0534
@<TRIPOS>BOND
1 1 9 1
2 1 18 1
3 2 7 1
4 3 17 2
5 4 21 1
6 5 8 1
7 5 14 1
8 5 19 1
9 6 7 1
10 6 9 1
11 6 10 1
12 6 11 1
13 7 8 1
14 7 12 1
15 8 13 1
16 9 17 1
17 10 14 1
18 11 15 ar
19 11 18 ar
20 12 16 1
21 13 15 1
22 15 20 ar
23 16 17 1
24 18 21 ar
25 19 23 1
26 20 22 ar
27 21 22 ar
28 23 24 2
29 2 25 1
30 4 26 1
31 5 27 1
32 8 28 1
33 9 29 1
34 10 30 1
35 10 31 1
36 12 32 1
37 12 33 1
38 13 34 1
39 13 35 1
40 14 36 1
41 14 37 1
42 16 38 1
43 16 39 1
44 19 40 1
45 19 41 1
46 20 42 1
47 22 43 1
48 23 44 1
49 24 45 1
50 24 46 1
@<TRIPOS>MOLECULE
FDBD01030
55 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -8.6827 1.2498 1.0792 Cl 1 UNK -0.0833
2 O -2.1701 0.5586 -2.4364 O.2 1 UNK -0.1527
3 O1 6.3422 -2.1028 -0.5826 O.2 1 UNK -0.1527
4 N 0.5403 -2.0595 0.1485 N.4 1 UNK 0.2357
5 N1 -3.2044 -0.1669 -0.4218 N.am 1 UNK -0.0624
6 N2 -4.3846 1.1418 -1.8465 N.am 1 UNK -0.0782
7 N3 4.5870 -0.5268 -0.2696 N.am 1 UNK -0.0653
8 N4 6.7414 0.1735 -0.0815 N.am 1 UNK -0.0782
9 C -2.1682 -0.9540 0.1990 C.3 1 UNK 0.1740
10 C1 -1.7896 -2.1459 -0.6796 C.3 1 UNK 0.0499
11 C2 -0.9330 -0.1028 0.4949 C.3 1 UNK 0.0499
12 C3 -0.6215 -2.9300 -0.0791 C.3 1 UNK -0.0257
13 C4 0.2061 -0.9546 1.0578 C.3 1 UNK -0.0257
14 C5 1.6639 -2.8337 0.6756 C.3 1 UNK -0.0260
15 C6 2.9249 -1.9787 0.8313 C.3 1 UNK 0.0468
16 C7 -4.4739 0.0434 0.1323 C.ar 1 UNK 0.2804
17 C8 -3.1199 0.5126 -1.6671 C.2 1 UNK 0.6628
18 C9 3.4225 -1.3459 -0.4668 C.3 1 UNK 0.1592
19 C10 -5.1937 0.8484 -0.7485 C.ar 1 UNK 0.2800
20 C11 -5.0258 -0.4054 1.3141 C.ar 1 UNK 0.0175
21 C12 -6.4892 1.2431 -0.4976 C.ar 1 UNK 0.0343
22 C13 4.5815 0.8463 0.0283 C.ar 1 UNK 0.2801
23 C14 -6.3409 -0.0177 1.5911 C.ar 1 UNK -0.0368
24 C15 5.9388 -0.9731 -0.3437 C.2 1 UNK 0.6626
25 C16 5.9050 1.2675 0.1418 C.ar 1 UNK 0.2786
26 C17 -7.0645 0.7975 0.6954 C.ar 1 UNK 0.0476
27 C18 3.5291 1.7211 0.2002 C.ar 1 UNK 0.0161
28 C19 6.2431 2.5712 0.4300 C.ar 1 UNK 0.0161
29 C20 3.8472 3.0513 0.4937 C.ar 1 UNK -0.0551
30 C21 5.1892 3.4717 0.6073 C.ar 1 UNK -0.0551
31 H 0.8123 -1.6571 -0.7485 H 1 UNK 0.2033
32 H1 -4.6454 1.6936 -2.6190 H 1 UNK 0.4543
33 H2 7.7255 0.1913 -0.0611 H 1 UNK 0.4543
34 H3 -2.5531 -1.3228 1.1267 H 1 UNK 0.1068
35 H4 -1.5086 -1.7894 -1.6485 H 1 UNK 0.0382
36 H5 -2.6352 -2.7981 -0.7468 H 1 UNK 0.0382
37 H6 -1.1915 0.6502 1.2098 H 1 UNK 0.0382
38 H7 -0.6020 0.3423 -0.4201 H 1 UNK 0.0382
39 H8 -0.9285 -3.3538 0.8542 H 1 UNK 0.0816
40 H9 -0.3395 -3.6991 -0.7675 H 1 UNK 0.0816
41 H10 1.0705 -0.3381 1.1910 H 1 UNK 0.0816
42 H11 -0.1091 -1.3679 1.9931 H 1 UNK 0.0816
43 H12 1.8736 -3.6399 0.0040 H 1 UNK 0.0816
44 H13 1.3896 -3.1985 1.6434 H 1 UNK 0.0816
45 H14 3.7042 -2.5997 1.2211 H 1 UNK 0.0379
46 H15 2.6679 -1.1719 1.4854 H 1 UNK 0.0379
47 H16 3.6649 -2.1261 -1.1578 H 1 UNK 0.1029
48 H17 2.6424 -0.7166 -0.8413 H 1 UNK 0.1029
49 H18 -4.4916 -1.0014 1.9656 H 1 UNK 0.0686
50 H19 -7.0103 1.8396 -1.1592 H 1 UNK 0.0700
51 H20 -6.7894 -0.3333 2.4653 H 1 UNK 0.0634
52 H21 2.5494 1.4079 0.1159 H 1 UNK 0.0685
53 H22 7.2279 2.8689 0.5112 H 1 UNK 0.0685
54 H23 3.0876 3.7366 0.6294 H 1 UNK 0.0620
55 H24 5.3957 4.4592 0.8246 H 1 UNK 0.0620
@<TRIPOS>BOND
1 1 26 1
2 2 17 2
3 3 24 2
4 4 12 1
5 4 13 1
6 4 14 1
7 5 9 1
8 5 16 1
9 5 17 am
10 6 17 am
11 6 19 1
12 7 18 1
13 7 22 1
14 7 24 am
15 8 24 am
16 8 25 1
17 9 10 1
18 9 11 1
19 10 12 1
20 11 13 1
21 14 15 1
22 15 18 1
23 16 19 ar
24 16 20 ar
25 19 21 ar
26 20 23 ar
27 21 26 ar
28 22 25 ar
29 22 27 ar
30 23 26 ar
31 25 28 ar
32 27 29 ar
33 28 30 ar
34 29 30 ar
35 4 31 1
36 6 32 1
37 8 33 1
38 9 34 1
39 10 35 1
40 10 36 1
41 11 37 1
42 11 38 1
43 12 39 1
44 12 40 1
45 13 41 1
46 13 42 1
47 14 43 1
48 14 44 1
49 15 45 1
50 15 46 1
51 18 47 1
52 18 48 1
53 20 49 1
54 21 50 1
55 23 51 1
56 27 52 1
57 28 53 1
58 29 54 1
59 30 55 1
@<TRIPOS>MOLECULE
FDBD01031
53 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -0.5052 0.0041 1.4359 F 1 UNK -0.2380
2 O 5.0459 -0.8064 0.0684 O.3 1 UNK -0.3883
3 O1 0.3789 -2.3093 -1.1699 O.3 1 UNK -0.3886
4 O2 -5.7099 0.3200 1.1359 O.2 1 UNK -0.2927
5 C 2.6184 -0.4150 -0.0940 C.3 1 UNK 0.0021
6 C1 1.8103 0.8867 0.0768 C.3 1 UNK -0.0270
7 C2 0.4119 0.8246 -0.5585 C.3 1 UNK -0.0000
8 C3 -0.3988 -0.3391 0.0957 C.3 1 UNK 0.1492
9 C4 3.9779 0.0059 0.5529 C.3 1 UNK 0.0690
10 C5 1.8393 -1.5447 0.6094 C.3 1 UNK -0.0155
11 C6 -1.8868 -0.4217 -0.4394 C.3 1 UNK 0.0263
12 C7 0.3846 -1.6858 0.1046 C.3 1 UNK 0.0907
13 C8 2.7791 1.9689 -0.3895 C.3 1 UNK -0.0467
14 C9 4.1632 1.4696 0.0660 C.3 1 UNK -0.0235
15 C10 -0.3202 2.1624 -0.3612 C.3 1 UNK -0.0432
16 C11 2.8682 -0.7949 -1.5830 C.3 1 UNK -0.0566
17 C12 -2.5329 0.9677 -0.3388 C.2 1 UNK -0.0572
18 C13 -1.7389 2.1181 -0.9092 C.3 1 UNK -0.0304
19 C14 -2.6722 -1.4394 0.4400 C.3 1 UNK -0.0339
20 C15 4.0339 -0.0655 2.0843 C.3 1 UNK -0.0356
21 C16 -1.9897 -0.8597 -1.9192 C.3 1 UNK -0.0528
22 C17 -4.1818 -1.3245 0.3018 C.3 1 UNK 0.0107
23 C18 -3.7507 1.1969 0.1801 C.2 1 UNK -0.0194
24 C19 -4.6244 0.0813 0.6110 C.2 1 UNK 0.1561
25 H 5.0494 -0.7912 -0.9015 H 1 UNK 0.2102
26 H1 -0.5350 -2.3961 -1.4833 H 1 UNK 0.2099
27 H2 1.5083 1.0990 1.0811 H 1 UNK 0.0311
28 H3 0.5054 0.6438 -1.6090 H 1 UNK 0.0335
29 H4 1.8168 -1.3399 1.6594 H 1 UNK 0.0297
30 H5 2.3429 -2.4630 0.3903 H 1 UNK 0.0297
31 H6 -0.1384 -2.3079 0.8006 H 1 UNK 0.0625
32 H7 2.5463 2.9077 0.0681 H 1 UNK 0.0269
33 H8 2.7319 2.1293 -1.4464 H 1 UNK 0.0269
34 H9 4.8528 1.5008 -0.7515 H 1 UNK 0.0293
35 H10 4.5543 2.0865 0.8479 H 1 UNK 0.0293
36 H11 0.2229 2.9322 -0.8685 H 1 UNK 0.0272
37 H12 -0.3761 2.3584 0.6892 H 1 UNK 0.0272
38 H13 3.4089 -0.0079 -2.0660 H 1 UNK 0.0236
39 H14 1.9298 -0.9382 -2.0768 H 1 UNK 0.0236
40 H15 3.4376 -1.6996 -1.6296 H 1 UNK 0.0236
41 H16 -1.6946 2.0127 -1.9731 H 1 UNK 0.0310
42 H17 -2.2287 3.0272 -0.6290 H 1 UNK 0.0310
43 H18 -2.4125 -1.2724 1.4645 H 1 UNK 0.0279
44 H19 -2.3999 -2.4188 0.1059 H 1 UNK 0.0279
45 H20 3.9045 -1.0799 2.3990 H 1 UNK 0.0257
46 H21 3.2538 0.5386 2.4983 H 1 UNK 0.0257
47 H22 4.9824 0.2950 2.4237 H 1 UNK 0.0257
48 H23 -1.4534 -0.1675 -2.5342 H 1 UNK 0.0239
49 H24 -3.0178 -0.8775 -2.2152 H 1 UNK 0.0239
50 H25 -1.5691 -1.8371 -2.0319 H 1 UNK 0.0239
51 H26 -4.6521 -2.0017 0.9838 H 1 UNK 0.0345
52 H27 -4.4609 -1.5666 -0.7024 H 1 UNK 0.0345
53 H28 -4.0837 2.1686 0.2803 H 1 UNK 0.0652
@<TRIPOS>BOND
1 1 8 1
2 2 9 1
3 3 12 1
4 4 24 2
5 5 6 1
6 5 9 1
7 5 10 1
8 5 16 1
9 6 7 1
10 6 13 1
11 7 8 1
12 7 15 1
13 8 11 1
14 8 12 1
15 9 14 1
16 9 20 1
17 10 12 1
18 11 17 1
19 11 19 1
20 11 21 1
21 13 14 1
22 15 18 1
23 17 18 1
24 17 23 2
25 19 22 1
26 22 24 1
27 23 24 1
28 2 25 1
29 3 26 1
30 6 27 1
31 7 28 1
32 10 29 1
33 10 30 1
34 12 31 1
35 13 32 1
36 13 33 1
37 14 34 1
38 14 35 1
39 15 36 1
40 15 37 1
41 16 38 1
42 16 39 1
43 16 40 1
44 18 41 1
45 18 42 1
46 19 43 1
47 19 44 1
48 20 45 1
49 20 46 1
50 20 47 1
51 21 48 1
52 21 49 1
53 21 50 1
54 22 51 1
55 22 52 1
56 23 53 1
@<TRIPOS>MOLECULE
FDBD01032
58 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 3.3967 3.4459 -0.4365 S.3 1 UNK -0.1637
2 N 1.5653 -1.4515 -0.2280 N.4 1 UNK 0.2378
3 N1 -4.4146 -0.9214 0.2440 N.4 1 UNK 0.2296
4 C -0.0294 0.4787 -0.4812 C.3 1 UNK 0.0058
5 C1 0.2032 -0.9765 0.1199 C.3 1 UNK -0.0173
6 C2 1.0564 1.4382 0.0243 C.3 1 UNK -0.0364
7 C3 2.4502 0.8773 -0.2662 C.3 1 UNK 0.0087
8 C4 2.5938 -0.5387 0.3022 C.3 1 UNK -0.0280
9 C5 -0.9181 -1.9920 -0.3268 C.3 1 UNK -0.0013
10 C6 -1.4404 0.9684 -0.2001 C.3 1 UNK -0.0247
11 C7 -2.2725 -1.4102 -0.1064 C.3 1 UNK 0.0124
12 C8 -2.4317 -0.0111 -0.0608 C.3 1 UNK 0.0131
13 C9 1.8376 -2.8074 0.2582 C.3 1 UNK -0.0319
14 C10 3.5290 1.7992 0.3018 C.3 1 UNK 0.0011
15 C11 -3.7631 0.2897 0.1564 C.3 1 UNK -0.0190
16 C12 -1.8776 2.2981 -0.1388 C.3 1 UNK -0.0491
17 C13 -3.5192 -1.9590 0.0828 C.3 1 UNK -0.0299
18 C14 3.2001 -3.2848 -0.2383 C.3 1 UNK -0.0153
19 C15 -4.2043 1.6093 0.2421 C.3 1 UNK -0.0094
20 C16 -3.2292 2.6069 0.0854 C.3 1 UNK -0.0477
21 C17 3.4976 -4.6991 0.2352 C.3 1 UNK -0.0605
22 C18 4.7702 4.2402 0.4309 C.3 1 UNK -0.0181
23 H 1.6031 -1.4675 -1.2472 H 1 UNK 0.2036
24 H1 -5.1260 -0.9744 -0.4850 H 1 UNK 0.2016
25 H2 -4.8501 -0.9984 1.1631 H 1 UNK 0.2016
26 H3 0.0599 0.4391 -1.5467 H 1 UNK 0.0358
27 H4 0.1307 -0.9175 1.1858 H 1 UNK 0.0854
28 H5 0.9441 1.5712 1.0801 H 1 UNK 0.0275
29 H6 0.9501 2.3755 -0.4808 H 1 UNK 0.0275
30 H7 2.5769 0.8252 -1.3274 H 1 UNK 0.0361
31 H8 3.5600 -0.9188 0.0435 H 1 UNK 0.0817
32 H9 2.4722 -0.4834 1.3638 H 1 UNK 0.0817
33 H10 -0.8250 -2.8919 0.2445 H 1 UNK 0.0324
34 H11 -0.7983 -2.2006 -1.3694 H 1 UNK 0.0324
35 H12 -0.6511 1.5946 0.1603 H 1 UNK 0.0310
36 H13 -1.7633 -2.3458 -0.2078 H 1 UNK 0.0359
37 H14 -1.4991 0.4867 -0.2265 H 1 UNK 0.0363
38 H15 1.0787 -3.4704 -0.1015 H 1 UNK 0.0814
39 H16 1.8403 -2.7994 1.3282 H 1 UNK 0.0814
40 H17 3.4056 1.8763 1.3619 H 1 UNK 0.0381
41 H18 4.4917 1.3912 0.0745 H 1 UNK 0.0381
42 H19 -4.5660 0.9813 0.3045 H 1 UNK 0.0853
43 H20 -1.6140 2.7481 -1.0731 H 1 UNK 0.0268
44 H21 -1.4037 2.6602 0.7496 H 1 UNK 0.0268
45 H22 -3.7918 -2.5465 -0.7689 H 1 UNK 0.0817
46 H23 -3.5223 -2.5938 0.9442 H 1 UNK 0.0817
47 H24 3.9568 -2.6264 0.1341 H 1 UNK 0.0314
48 H25 3.1888 -3.2828 -1.3082 H 1 UNK 0.0314
49 H26 -4.6519 1.7406 1.2051 H 1 UNK 0.0320
50 H27 -4.8757 1.7376 -0.5811 H 1 UNK 0.0320
51 H28 -3.5420 3.2034 -0.7460 H 1 UNK 0.0267
52 H29 -3.2002 3.0476 1.0600 H 1 UNK 0.0267
53 H30 3.5131 -4.7213 1.3049 H 1 UNK 0.0232
54 H31 4.4500 -5.0085 -0.1418 H 1 UNK 0.0232
55 H32 2.7390 -5.3626 -0.1244 H 1 UNK 0.0232
56 H33 4.8515 5.2587 0.1131 H 1 UNK 0.0340
57 H34 5.6799 3.7232 0.2074 H 1 UNK 0.0340
58 H35 4.5919 4.2088 1.4855 H 1 UNK 0.0340
@<TRIPOS>BOND
1 1 14 1
2 1 22 1
3 2 5 1
4 2 8 1
5 2 13 1
6 3 15 1
7 3 17 1
8 4 5 1
9 4 6 1
10 4 10 1
11 5 9 1
12 6 7 1
13 7 8 1
14 7 14 1
15 9 11 1
16 10 12 1
17 10 16 1
18 11 12 1
19 11 17 1
20 12 15 1
21 13 18 1
22 15 19 1
23 16 20 1
24 18 21 1
25 19 20 1
26 2 23 1
27 3 24 1
28 3 25 1
29 4 26 1
30 5 27 1
31 6 28 1
32 6 29 1
33 7 30 1
34 8 31 1
35 8 32 1
36 9 33 1
37 9 34 1
38 10 35 1
39 11 36 1
40 12 37 1
41 13 38 1
42 13 39 1
43 14 40 1
44 14 41 1
45 15 42 1
46 16 43 1
47 16 44 1
48 17 45 1
49 17 46 1
50 18 47 1
51 18 48 1
52 19 49 1
53 19 50 1
54 20 51 1
55 20 52 1
56 21 53 1
57 21 54 1
58 21 55 1
59 22 56 1
60 22 57 1
61 22 58 1
@<TRIPOS>MOLECULE
FDBD01033
51 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I -5.1740 0.6042 -2.8933 I 1 UNK -0.0435
2 O 7.7010 0.7438 -0.3000 O.3 1 UNK -0.4649
3 O1 6.8912 -0.8864 1.1153 O.2 1 UNK -0.2509
4 C -2.1719 -0.9206 -0.3382 C.3 1 UNK -0.0525
5 C1 -3.3025 -1.7786 0.2441 C.3 1 UNK -0.0464
6 C2 -0.8083 -1.3905 0.1766 C.3 1 UNK -0.0530
7 C3 -4.7189 -1.4339 -0.2693 C.3 1 UNK -0.0177
8 C4 0.3719 -0.5921 -0.3870 C.3 1 UNK -0.0531
9 C5 1.7602 -0.9973 0.1192 C.3 1 UNK -0.0530
10 C6 2.8934 -0.1313 -0.4350 C.3 1 UNK -0.0526
11 C7 -5.1355 -0.0200 0.1105 C.ar 1 UNK -0.0314
12 C8 4.2439 -0.5341 0.1671 C.3 1 UNK -0.0430
13 C9 -5.7200 -2.5337 0.1045 C.3 1 UNK -0.0584
14 C10 5.3983 0.2948 -0.3966 C.3 1 UNK 0.0449
15 C11 -5.3715 0.9706 -0.8429 C.ar 1 UNK 0.0168
16 C12 -5.2775 0.2700 1.4675 C.ar 1 UNK -0.0573
17 C13 -5.7498 2.2512 -0.4390 C.ar 1 UNK -0.0483
18 C14 -5.6556 1.5506 1.8712 C.ar 1 UNK -0.0614
19 C15 6.7279 -0.0481 0.2392 C.2 1 UNK 0.3071
20 C16 -5.8917 2.5411 0.9181 C.ar 1 UNK -0.0608
21 C17 9.0157 0.5481 0.2312 C.3 1 UNK 0.0896
22 C18 9.9737 1.4923 -0.4633 C.3 1 UNK -0.0306
23 H -2.3224 0.0990 -0.0508 H 1 UNK 0.0265
24 H1 -2.1857 -1.0146 -1.4040 H 1 UNK 0.0265
25 H2 -3.2967 -1.6572 1.3072 H 1 UNK 0.0271
26 H3 -3.1075 -2.7822 -0.0716 H 1 UNK 0.0271
27 H4 -0.6809 -2.4179 -0.0939 H 1 UNK 0.0265
28 H5 -0.8070 -1.2440 1.2365 H 1 UNK 0.0265
29 H6 -4.7059 -1.4192 -1.3391 H 1 UNK 0.0346
30 H7 0.2199 0.4371 -0.1371 H 1 UNK 0.0265
31 H8 0.3789 -0.7912 -1.4383 H 1 UNK 0.0265
32 H9 1.9406 -2.0128 -0.1657 H 1 UNK 0.0265
33 H10 1.7567 -0.8659 1.1811 H 1 UNK 0.0265
34 H11 2.6974 0.8936 -0.1980 H 1 UNK 0.0265
35 H12 2.9396 -0.2713 -1.4948 H 1 UNK 0.0265
36 H13 4.4233 -1.5665 -0.0492 H 1 UNK 0.0270
37 H14 4.1984 -0.3591 1.2217 H 1 UNK 0.0270
38 H15 -5.7871 -2.6078 1.1698 H 1 UNK 0.0236
39 H16 -5.3897 -3.4685 -0.2980 H 1 UNK 0.0236
40 H17 -6.6817 -2.2922 -0.2975 H 1 UNK 0.0236
41 H18 5.1928 1.3305 -0.2231 H 1 UNK 0.0377
42 H19 5.4735 0.0760 -1.4413 H 1 UNK 0.0377
43 H20 -5.1028 -0.4628 2.1728 H 1 UNK 0.0621
44 H21 -5.9247 2.9841 -1.1442 H 1 UNK 0.0628
45 H22 -5.7606 1.7651 2.8752 H 1 UNK 0.0618
46 H23 -6.1714 3.4885 1.2169 H 1 UNK 0.0618
47 H24 9.3236 -0.4628 0.0634 H 1 UNK 0.0694
48 H25 9.0135 0.7446 1.2830 H 1 UNK 0.0694
49 H26 9.9726 1.2921 -1.5144 H 1 UNK 0.0262
50 H27 10.9601 1.3495 -0.0741 H 1 UNK 0.0262
51 H28 9.6655 2.5026 -0.2923 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 15 1
2 2 19 1
3 2 21 1
4 3 19 2
5 4 5 1
6 4 6 1
7 5 7 1
8 6 8 1
9 7 11 1
10 7 13 1
11 8 9 1
12 9 10 1
13 10 12 1
14 11 15 ar
15 11 16 ar
16 12 14 1
17 14 19 1
18 15 17 ar
19 16 18 ar
20 17 20 ar
21 18 20 ar
22 21 22 1
23 4 23 1
24 4 24 1
25 5 25 1
26 5 26 1
27 6 27 1
28 6 28 1
29 7 29 1
30 8 30 1
31 8 31 1
32 9 32 1
33 9 33 1
34 10 34 1
35 10 35 1
36 12 36 1
37 12 37 1
38 13 38 1
39 13 39 1
40 13 40 1
41 14 41 1
42 14 42 1
43 16 43 1
44 17 44 1
45 18 45 1
46 20 46 1
47 21 47 1
48 21 48 1
49 22 49 1
50 22 50 1
51 22 51 1
@<TRIPOS>MOLECULE
FDBD01034
32 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6120 2.3795 -0.0558 O.3 1 UNK -0.1334
2 O1 -3.3029 1.8780 0.0356 O.2 1 UNK -0.2110
3 N -1.1282 1.0753 -0.0079 N.am 1 UNK 0.0370
4 C 1.2497 0.3660 0.0063 C.3 1 UNK 0.0470
5 C1 1.9277 -0.1784 -1.2592 C.3 1 UNK -0.0406
6 C2 1.9293 -0.1847 1.2681 C.3 1 UNK -0.0406
7 C3 3.4305 0.0949 -1.2569 C.3 1 UNK -0.0523
8 C4 3.4321 0.0881 1.2650 C.3 1 UNK -0.0523
9 C5 4.0989 -0.4474 0.0021 C.3 1 UNK -0.0530
10 C6 -0.2150 0.0456 0.0061 C.2 1 UNK 0.2243
11 C7 -0.6799 -1.2161 0.0031 C.2 1 UNK 0.0117
12 C8 -2.1089 -1.4773 -0.0062 C.2 1 UNK -0.0347
13 C9 -2.4982 0.9502 0.0205 C.2 1 UNK 0.4453
14 C10 -2.9879 -0.4606 0.0025 C.2 1 UNK 0.0594
15 C11 -2.5353 -2.9131 -0.0229 C.3 1 UNK -0.0392
16 H 0.3572 2.3432 -0.0722 H 1 UNK 0.2991
17 H1 1.3562 1.4307 0.0092 H 1 UNK 0.0409
18 H2 1.4911 0.2912 -2.1158 H 1 UNK 0.0273
19 H3 1.7814 -1.2380 -1.2866 H 1 UNK 0.0273
20 H4 1.7688 -1.2415 1.3153 H 1 UNK 0.0273
21 H5 1.5029 0.3061 2.1179 H 1 UNK 0.0273
22 H6 3.5912 1.1516 -1.3074 H 1 UNK 0.0265
23 H7 3.8612 -0.3985 -2.1030 H 1 UNK 0.0265
24 H8 3.8725 -0.3856 2.1174 H 1 UNK 0.0265
25 H9 3.5794 1.1474 1.2970 H 1 UNK 0.0265
26 H10 5.1283 -0.1556 0.0022 H 1 UNK 0.0265
27 H11 4.0046 -1.5132 -0.0007 H 1 UNK 0.0265
28 H12 -0.0157 -2.0059 0.0074 H 1 UNK 0.0683
29 H13 -4.0014 -0.6548 -0.0033 H 1 UNK 0.0724
30 H14 -1.6698 -3.5422 -0.0274 H 1 UNK 0.0278
31 H15 -3.1181 -3.1019 -0.9002 H 1 UNK 0.0278
32 H16 -3.1227 -3.1209 0.8470 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 3 1
2 2 13 2
3 3 10 1
4 3 13 am
5 4 5 1
6 4 6 1
7 4 10 1
8 5 7 1
9 6 8 1
10 7 9 1
11 8 9 1
12 10 11 2
13 11 12 1
14 12 14 2
15 12 15 1
16 13 14 1
17 1 16 1
18 4 17 1
19 5 18 1
20 5 19 1
21 6 20 1
22 6 21 1
23 7 22 1
24 7 23 1
25 8 24 1
26 8 25 1
27 9 26 1
28 9 27 1
29 11 28 1
30 14 29 1
31 15 30 1
32 15 31 1
33 15 32 1
@<TRIPOS>MOLECULE
FDBD01035
12 11 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 0.2057 -1.5419 0.6357 F 1 UNK -0.2047
2 F1 1.6754 1.2532 -0.9049 F 1 UNK -0.1654
3 F2 2.5777 -0.6712 -0.4199 F 1 UNK -0.1654
4 F3 1.8194 0.6115 1.1768 F 1 UNK -0.1654
5 F4 -2.9695 0.8153 0.5104 F 1 UNK -0.1782
6 F5 -2.3152 -0.4953 -1.1019 F 1 UNK -0.1782
7 O -0.7648 0.4462 0.2106 O.3 1 UNK -0.2800
8 C 0.2401 -0.4720 -0.2024 C.3 1 UNK 0.2999
9 C1 1.5896 0.1852 -0.0829 C.3 1 UNK 0.4461
10 C2 -2.0584 -0.1310 0.1785 C.3 1 UNK 0.3491
11 H 0.0713 -0.7748 -1.2147 H 1 UNK 0.1061
12 H1 -2.1092 -0.9621 0.8505 H 1 UNK 0.1361
@<TRIPOS>BOND
1 1 8 1
2 2 9 1
3 3 9 1
4 4 9 1
5 5 10 1
6 6 10 1
7 7 8 1
8 7 10 1
9 8 9 1
10 8 11 1
11 10 12 1
@<TRIPOS>MOLECULE
FDBD01036
61 62 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -2.1527 -2.7249 2.3838 Cl 1 UNK -0.1201
2 S -1.8730 2.6586 1.5618 S.3 1 UNK -0.1305
3 O -1.3847 0.7421 -0.3159 O.3 1 UNK -0.3557
4 O1 -3.4272 -0.7861 -1.6918 O.3 1 UNK -0.3865
5 O2 -5.5234 0.7873 -0.7758 O.3 1 UNK -0.3865
6 O3 -4.0913 3.2511 -0.4658 O.3 1 UNK -0.3857
7 O4 1.1344 -1.5746 -1.6268 O.2 1 UNK -0.2696
8 N 3.5331 -1.7738 -0.4983 N.4 1 UNK 0.2420
9 N1 0.0978 -1.4134 0.4512 N.am 1 UNK -0.3039
10 C 4.0378 0.4850 -0.5293 C.3 1 UNK 0.0048
11 C1 2.4696 -1.1563 0.3026 C.3 1 UNK 0.0569
12 C2 2.7964 0.3380 0.3487 C.3 1 UNK 0.0066
13 C3 4.6929 -0.8839 -0.4098 C.3 1 UNK -0.0283
14 C4 -2.0927 -0.3611 0.2708 C.3 1 UNK 0.1081
15 C5 -1.2640 -1.6147 0.0084 C.3 1 UNK 0.0679
16 C6 -3.5112 -0.4714 -0.2997 C.3 1 UNK 0.1114
17 C7 4.9467 1.6267 -0.1075 C.3 1 UNK -0.0454
18 C8 -4.2608 0.8502 -0.1170 C.3 1 UNK 0.1125
19 C9 1.1807 -1.4112 -0.4104 C.2 1 UNK 0.2616
20 C10 -3.4463 2.0041 -0.7018 C.3 1 UNK 0.1188
21 C11 -2.0125 2.0207 -0.1516 C.3 1 UNK 0.1327
22 C12 -1.8923 -2.8854 0.6175 C.3 1 UNK 0.0520
23 C13 3.8488 -3.1328 -0.0795 C.3 1 UNK -0.0423
24 C14 4.2111 2.9656 -0.1260 C.3 1 UNK -0.0555
25 C15 -1.0602 -4.1370 0.3521 C.3 1 UNK -0.0470
26 C16 5.1285 4.1119 0.2685 C.3 1 UNK -0.0653
27 C17 -0.0856 2.4854 1.7416 C.3 1 UNK -0.0156
28 H -2.9519 -1.6239 -1.8058 H 1 UNK 0.2100
29 H1 -6.0440 0.0562 -0.4079 H 1 UNK 0.2100
30 H2 -4.9938 3.2204 -0.8199 H 1 UNK 0.2100
31 H3 3.2258 -1.8771 -1.4654 H 1 UNK 0.2039
32 H4 0.2624 -1.2711 1.4114 H 1 UNK 0.1493
33 H5 3.8034 0.7496 -1.5392 H 1 UNK 0.0354
34 H6 2.3934 -1.5424 1.2976 H 1 UNK 0.0950
35 H7 1.9851 0.9149 -0.0436 H 1 UNK 0.0329
36 H8 2.9598 0.6883 1.3465 H 1 UNK 0.0329
37 H9 5.3812 -1.0586 -1.2102 H 1 UNK 0.0817
38 H10 5.2736 -1.0126 0.4797 H 1 UNK 0.0817
39 H11 -2.2153 -0.2222 1.3246 H 1 UNK 0.0642
40 H12 -1.2534 -1.7810 -1.0485 H 1 UNK 0.0539
41 H13 -4.0431 -1.2413 0.2191 H 1 UNK 0.0647
42 H14 5.7768 1.6770 -0.7808 H 1 UNK 0.0270
43 H15 5.2776 1.4398 0.8927 H 1 UNK 0.0270
44 H16 -4.4094 1.0162 0.9295 H 1 UNK 0.0647
45 H17 -3.3853 1.8503 -1.7589 H 1 UNK 0.0655
46 H18 -1.4746 2.7316 -0.7433 H 1 UNK 0.0740
47 H19 -2.8381 -2.9945 0.1293 H 1 UNK 0.0482
48 H20 4.1846 -3.1240 0.9364 H 1 UNK 0.0778
49 H21 4.6198 -3.5292 -0.7066 H 1 UNK 0.0778
50 H22 2.9739 -3.7434 -0.1607 H 1 UNK 0.0778
51 H23 3.3932 2.9223 0.5625 H 1 UNK 0.0263
52 H24 3.8623 3.1428 -1.1219 H 1 UNK 0.0263
53 H25 -0.1100 -4.0425 0.8348 H 1 UNK 0.0244
54 H26 -0.9150 -4.2519 -0.7018 H 1 UNK 0.0244
55 H27 -1.5722 -4.9940 0.7372 H 1 UNK 0.0244
56 H28 5.4892 3.9539 1.2634 H 1 UNK 0.0230
57 H29 4.5858 5.0332 0.2280 H 1 UNK 0.0230
58 H30 5.9562 4.1554 -0.4082 H 1 UNK 0.0230
59 H31 0.2089 2.8186 2.7148 H 1 UNK 0.0341
60 H32 0.4066 3.0768 0.9981 H 1 UNK 0.0341
61 H33 0.1874 1.4582 1.6185 H 1 UNK 0.0341
@<TRIPOS>BOND
1 1 22 1
2 2 21 1
3 2 27 1
4 3 14 1
5 3 21 1
6 4 16 1
7 5 18 1
8 6 20 1
9 7 19 2
10 8 11 1
11 8 13 1
12 8 23 1
13 9 15 1
14 9 19 am
15 10 12 1
16 10 13 1
17 10 17 1
18 11 12 1
19 11 19 1
20 14 15 1
21 14 16 1
22 15 22 1
23 16 18 1
24 17 24 1
25 18 20 1
26 20 21 1
27 22 25 1
28 24 26 1
29 4 28 1
30 5 29 1
31 6 30 1
32 8 31 1
33 9 32 1
34 10 33 1
35 11 34 1
36 12 35 1
37 12 36 1
38 13 37 1
39 13 38 1
40 14 39 1
41 15 40 1
42 16 41 1
43 17 42 1
44 17 43 1
45 18 44 1
46 20 45 1
47 21 46 1
48 22 47 1
49 23 48 1
50 23 49 1
51 23 50 1
52 24 51 1
53 24 52 1
54 25 53 1
55 25 54 1
56 25 55 1
57 26 56 1
58 26 57 1
59 26 58 1
60 27 59 1
61 27 60 1
62 27 61 1
@<TRIPOS>MOLECULE
FDBD01037
33 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -4.3623 -0.5618 -0.4670 F 1 UNK -0.1659
2 F1 -2.8037 -2.0488 -0.7186 F 1 UNK -0.1659
3 F2 -3.3931 -1.4227 1.2788 F 1 UNK -0.1659
4 N 3.8025 -0.0959 0.4512 N.4 1 UNK 0.2290
5 C 2.4713 0.1023 -0.1298 C.3 1 UNK -0.0215
6 C1 1.5074 0.6117 0.9572 C.3 1 UNK 0.0152
7 C2 0.1127 0.8867 0.4481 C.ar 1 UNK -0.0415
8 C3 2.0139 -1.2198 -0.7463 C.3 1 UNK -0.0213
9 C4 4.7483 -0.5181 -0.5684 C.3 1 UNK -0.0363
10 C5 -0.8313 -0.1276 0.4715 C.ar 1 UNK -0.0467
11 C6 -0.1979 2.1489 -0.0326 C.ar 1 UNK -0.0584
12 C7 -2.1199 0.1271 0.0018 C.ar 1 UNK 0.0551
13 C8 -1.4863 2.4035 -0.5021 C.ar 1 UNK -0.0610
14 C9 -2.4473 1.3927 -0.4849 C.ar 1 UNK -0.0501
15 C10 6.1336 -0.7251 0.0200 C.3 1 UNK -0.0245
16 C11 -3.1480 -0.9532 0.0209 C.3 1 UNK 0.4174
17 H 3.7488 -0.8119 1.1756 H 1 UNK 0.2016
18 H1 4.1217 0.7868 0.8503 H 1 UNK 0.2016
19 H2 2.4903 0.8420 -0.9027 H 1 UNK 0.0851
20 H3 1.9043 1.5187 1.3631 H 1 UNK 0.0368
21 H4 1.4262 -0.1619 1.6920 H 1 UNK 0.0368
22 H5 1.9874 -1.9759 0.0104 H 1 UNK 0.0284
23 H6 2.6978 -1.5097 -1.5164 H 1 UNK 0.0284
24 H7 1.0363 -1.0991 -1.1643 H 1 UNK 0.0284
25 H8 4.8006 0.2331 -1.3286 H 1 UNK 0.0811
26 H9 4.4120 -1.4472 -0.9789 H 1 UNK 0.0811
27 H10 -0.5835 -1.0620 0.8328 H 1 UNK 0.0626
28 H11 0.5171 2.8930 -0.0430 H 1 UNK 0.0620
29 H12 -1.7286 3.3398 -0.8622 H 1 UNK 0.0618
30 H13 -3.4006 1.5812 -0.8323 H 1 UNK 0.0623
31 H14 6.4858 0.1958 0.4357 H 1 UNK 0.0281
32 H15 6.8033 -1.0483 -0.7494 H 1 UNK 0.0281
33 H16 6.0874 -1.4686 0.7881 H 1 UNK 0.0281
@<TRIPOS>BOND
1 1 16 1
2 2 16 1
3 3 16 1
4 4 5 1
5 4 9 1
6 5 6 1
7 5 8 1
8 6 7 1
9 7 10 ar
10 7 11 ar
11 9 15 1
12 10 12 ar
13 11 13 ar
14 12 14 ar
15 12 16 1
16 13 14 ar
17 4 17 1
18 4 18 1
19 5 19 1
20 6 20 1
21 6 21 1
22 8 22 1
23 8 23 1
24 8 24 1
25 9 25 1
26 9 26 1
27 10 27 1
28 11 28 1
29 13 29 1
30 14 30 1
31 15 31 1
32 15 32 1
33 15 33 1
@<TRIPOS>MOLECULE
FDBD01038
42 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.9793 -0.6326 1.2642 O.3 1 UNK -0.4764
2 O1 2.2636 -1.9798 0.2361 O.3 1 UNK -0.3819
3 O2 -2.3860 -2.7779 -0.3344 O.2 1 UNK -0.2934
4 O3 -3.9577 1.4086 0.5898 O.3 1 UNK -0.5033
5 N 2.9859 0.6768 0.4563 N.4 1 UNK 0.2375
6 C 0.3557 -0.5401 0.6425 C.3 1 UNK 0.0820
7 C1 1.3992 -1.0114 -0.3812 C.3 1 UNK 0.1225
8 C2 2.2459 0.2509 -0.7602 C.3 1 UNK 0.0133
9 C3 -0.8206 -1.4753 0.9659 C.3 1 UNK 0.1704
10 C4 1.0713 -0.0242 1.9133 C.3 1 UNK 0.0039
11 C5 -0.4526 0.5681 0.0608 C.ar 1 UNK 0.0146
12 C6 0.7483 -1.7226 -1.5809 C.3 1 UNK -0.0109
13 C7 1.3742 1.3787 -1.4180 C.3 1 UNK 0.0187
14 C8 2.1324 1.0444 1.5908 C.3 1 UNK -0.0307
15 C9 -0.0109 1.5167 -0.8418 C.ar 1 UNK -0.0343
16 C10 -0.1306 -2.8819 -1.1142 C.3 1 UNK 0.0124
17 C11 -1.2247 -2.3917 -0.1929 C.2 1 UNK 0.1745
18 C12 -1.7560 0.4951 0.5087 C.ar 1 UNK 0.1669
19 C13 4.0005 1.6928 0.1984 C.3 1 UNK -0.0427
20 C14 -0.9325 2.4888 -1.2305 C.ar 1 UNK -0.0544
21 C15 -2.6767 1.4522 0.1496 C.ar 1 UNK 0.1588
22 C16 -2.2497 2.4646 -0.7222 C.ar 1 UNK -0.0162
23 H 2.7016 -1.5796 1.0035 H 1 UNK 0.2105
24 H1 -4.2301 0.7268 1.1720 H 1 UNK 0.2923
25 H2 3.4786 -0.1699 0.7405 H 1 UNK 0.2034
26 H3 2.9573 0.0139 -1.5235 H 1 UNK 0.0883
27 H4 -0.5115 -2.0991 1.7784 H 1 UNK 0.0824
28 H5 1.5497 -0.8493 2.3983 H 1 UNK 0.0328
29 H6 0.3343 0.4253 2.5454 H 1 UNK 0.0328
30 H7 1.5161 -2.1011 -2.2229 H 1 UNK 0.0299
31 H8 0.1367 -1.0188 -2.1057 H 1 UNK 0.0299
32 H9 1.2815 1.1628 -2.4619 H 1 UNK 0.0369
33 H10 1.8771 2.3030 -1.2238 H 1 UNK 0.0369
34 H11 1.6334 1.9622 1.3594 H 1 UNK 0.0815
35 H12 2.7634 1.1399 2.4497 H 1 UNK 0.0815
36 H13 0.4751 -3.5927 -0.5919 H 1 UNK 0.0344
37 H14 -0.5828 -3.3352 -1.9715 H 1 UNK 0.0344
38 H15 3.5254 2.6026 -0.1041 H 1 UNK 0.0778
39 H16 4.6533 1.3556 -0.5794 H 1 UNK 0.0778
40 H17 4.5669 1.8655 1.0896 H 1 UNK 0.0778
41 H18 -0.6506 3.2288 -1.8923 H 1 UNK 0.0622
42 H19 -2.9116 3.2069 -0.9978 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 9 1
2 1 18 1
3 2 7 1
4 3 17 2
5 4 21 1
6 5 8 1
7 5 14 1
8 5 19 1
9 6 7 1
10 6 9 1
11 6 10 1
12 6 11 1
13 7 8 1
14 7 12 1
15 8 13 1
16 9 17 1
17 10 14 1
18 11 15 ar
19 11 18 ar
20 12 16 1
21 13 15 1
22 15 20 ar
23 16 17 1
24 18 21 ar
25 20 22 ar
26 21 22 ar
27 2 23 1
28 4 24 1
29 5 25 1
30 8 26 1
31 9 27 1
32 10 28 1
33 10 29 1
34 12 30 1
35 12 31 1
36 13 32 1
37 13 33 1
38 14 34 1
39 14 35 1
40 16 36 1
41 16 37 1
42 19 38 1
43 19 39 1
44 19 40 1
45 20 41 1
46 22 42 1
@<TRIPOS>MOLECULE
FDBD01039
53 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.9616 1.3889 0.7215 O.3 1 UNK -0.4885
2 O1 4.6059 1.8639 1.4409 O.3 1 UNK -0.3831
3 O2 2.1121 2.1441 -1.8480 O.2 1 UNK -0.2922
4 O3 -4.2584 -0.2762 1.6363 O.2 1 UNK -0.2755
5 N 3.7381 -1.6582 0.6982 N.4 1 UNK 0.2307
6 N1 -3.3247 0.1202 -0.4812 N.am 1 UNK -0.2855
7 C 4.0054 0.5919 1.7010 C.3 1 UNK 0.1285
8 C1 4.3435 -0.3432 0.5375 C.3 1 UNK -0.0035
9 C2 4.0283 -2.5088 -0.4481 C.3 1 UNK -0.0283
10 C3 2.5046 0.7940 1.8981 C.3 1 UNK 0.1204
11 C4 3.1006 -2.1652 -1.6100 C.3 1 UNK -0.0219
12 C5 3.8820 -3.9725 -0.0443 C.3 1 UNK -0.0219
13 C6 0.6705 1.0808 0.4117 C.ar 1 UNK 0.1312
14 C7 0.2389 1.0561 -0.9145 C.ar 1 UNK 0.0605
15 C8 -1.9801 0.4439 -0.1810 C.ar 1 UNK 0.0343
16 C9 -1.0863 0.7376 -1.2108 C.ar 1 UNK -0.0265
17 C10 -0.2233 0.7869 1.4416 C.ar 1 UNK -0.0175
18 C11 -1.5485 0.4685 1.1453 C.ar 1 UNK -0.0370
19 C12 -5.6412 -0.4807 -0.3285 C.3 1 UNK 0.0240
20 C13 -6.8116 -0.8383 0.5848 C.3 1 UNK -0.0476
21 C14 1.1561 1.3602 -2.0041 C.2 1 UNK 0.1637
22 C15 -4.3416 -0.1971 0.4151 C.2 1 UNK 0.2172
23 C16 -8.0929 -1.1146 -0.1892 C.3 1 UNK -0.0648
24 C17 0.9609 0.7180 -3.3722 C.3 1 UNK -0.0013
25 H 5.5608 1.7506 1.3134 H 1 UNK 0.2102
26 H1 2.7276 -1.5518 0.7875 H 1 UNK 0.2017
27 H2 4.1261 -2.0951 1.5342 H 1 UNK 0.2017
28 H3 -3.5694 0.1193 -1.4348 H 1 UNK 0.1548
29 H4 4.3816 0.1403 2.5951 H 1 UNK 0.0681
30 H5 3.9849 0.0931 -0.3713 H 1 UNK 0.0841
31 H6 5.4057 -0.4699 0.5143 H 1 UNK 0.0841
32 H7 5.0344 -2.3412 -0.7715 H 1 UNK 0.0845
33 H8 2.0345 -0.1512 2.0727 H 1 UNK 0.0725
34 H9 2.3315 1.4311 2.7402 H 1 UNK 0.0725
35 H10 2.0846 -2.3239 -1.3142 H 1 UNK 0.0284
36 H11 3.3303 -2.7910 -2.4469 H 1 UNK 0.0284
37 H12 3.2364 -1.1397 -1.8836 H 1 UNK 0.0284
38 H13 2.8792 -4.1540 0.2816 H 1 UNK 0.0284
39 H14 4.5613 -4.1923 0.7526 H 1 UNK 0.0284
40 H15 4.1029 -4.5979 -0.8839 H 1 UNK 0.0284
41 H16 -1.4056 0.7192 -2.1920 H 1 UNK 0.0644
42 H17 0.0960 0.8051 2.4228 H 1 UNK 0.0655
43 H18 -2.2097 0.2511 1.9072 H 1 UNK 0.0637
44 H19 -5.9057 0.3914 -0.8892 H 1 UNK 0.0358
45 H20 -5.4627 -1.3317 -0.9521 H 1 UNK 0.0358
46 H21 -6.9851 -0.0227 1.2553 H 1 UNK 0.0267
47 H22 -6.5511 -1.7326 1.1114 H 1 UNK 0.0267
48 H23 -8.3804 -0.2362 -0.7283 H 1 UNK 0.0230
49 H24 -8.8710 -1.3846 0.4938 H 1 UNK 0.0230
50 H25 -7.9279 -1.9173 -0.8772 H 1 UNK 0.0230
51 H26 1.7255 1.0589 -4.0386 H 1 UNK 0.0309
52 H27 0.0018 0.9905 -3.7606 H 1 UNK 0.0309
53 H28 1.0183 -0.3463 -3.2781 H 1 UNK 0.0309
@<TRIPOS>BOND
1 1 10 1
2 1 13 1
3 2 7 1
4 3 21 2
5 4 22 2
6 5 8 1
7 5 9 1
8 6 15 1
9 6 22 am
10 7 8 1
11 7 10 1
12 9 11 1
13 9 12 1
14 13 14 ar
15 13 17 ar
16 14 16 ar
17 14 21 1
18 15 16 ar
19 15 18 ar
20 17 18 ar
21 19 20 1
22 19 22 1
23 20 23 1
24 21 24 1
25 2 25 1
26 5 26 1
27 5 27 1
28 6 28 1
29 7 29 1
30 8 30 1
31 8 31 1
32 9 32 1
33 10 33 1
34 10 34 1
35 11 35 1
36 11 36 1
37 11 37 1
38 12 38 1
39 12 39 1
40 12 40 1
41 16 41 1
42 17 42 1
43 18 43 1
44 19 44 1
45 19 45 1
46 20 46 1
47 20 47 1
48 23 48 1
49 23 49 1
50 23 50 1
51 24 51 1
52 24 52 1
53 24 53 1
@<TRIPOS>MOLECULE
FDBD01040
45 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.3779 1.9156 0.2123 S.O2 1 UNK 0.0678
2 S1 -2.4299 1.2981 -0.5663 S.2 1 UNK -0.0483
3 S2 -4.8382 -0.3542 -0.7189 S.O2 1 UNK 0.0623
4 O 0.0031 2.9006 1.2068 O.2 1 UNK -0.1523
5 O1 0.6748 2.2729 -1.1591 O.2 1 UNK -0.1523
6 O2 4.9963 0.2262 -1.6965 O.3 1 UNK -0.3829
7 O3 -4.9839 0.5548 -1.8501 O.2 1 UNK -0.1527
8 O4 -5.0573 -1.7855 -0.8849 O.2 1 UNK -0.1527
9 N 1.6264 0.8905 0.8366 N.3 1 UNK -0.1703
10 N1 0.8178 -1.9944 0.4003 N.4 1 UNK 0.2333
11 N2 -5.8634 0.2080 0.5397 N.3 1 UNK -0.2030
12 C 0.1690 -1.0986 1.3614 C.3 1 UNK 0.0203
13 C1 1.1831 -0.0653 1.9140 C.3 1 UNK 0.0677
14 C2 -1.0195 -0.4696 0.6789 C.ar 1 UNK 0.0368
15 C3 -0.9828 0.8035 0.1521 C.ar 1 UNK 0.1530
16 C4 2.9153 1.5523 1.1476 C.3 1 UNK 0.0228
17 C5 -2.3080 -1.0543 0.4741 C.ar 1 UNK -0.0176
18 C6 3.8244 1.5418 -0.0736 C.3 1 UNK -0.0150
19 C7 -3.1679 -0.2049 -0.1928 C.ar 1 UNK 0.1444
20 C8 1.9832 -2.6285 0.9953 C.3 1 UNK -0.0360
21 C9 4.1325 0.1345 -0.5713 C.3 1 UNK 0.0485
22 C10 2.6451 -3.5866 0.0196 C.3 1 UNK -0.0245
23 C11 5.3020 -1.0570 -2.2251 C.3 1 UNK 0.0364
24 H 1.1094 -1.4559 -0.4154 H 1 UNK 0.2020
25 H1 0.1538 -2.7188 0.1269 H 1 UNK 0.2020
26 H2 -6.8371 0.1267 0.2469 H 1 UNK 0.1443
27 H3 -5.6495 1.1846 0.7418 H 1 UNK 0.1443
28 H4 -0.1827 -1.6363 2.2170 H 1 UNK 0.0918
29 H5 0.7215 0.4889 2.7044 H 1 UNK 0.0503
30 H6 2.0417 -0.5919 2.2751 H 1 UNK 0.0503
31 H7 3.3953 1.0307 1.9491 H 1 UNK 0.0445
32 H8 2.7257 2.5665 1.4310 H 1 UNK 0.0445
33 H9 -2.5657 -2.0028 0.7888 H 1 UNK 0.0648
34 H10 4.7453 2.0228 0.1822 H 1 UNK 0.0300
35 H11 3.3119 2.0556 -0.8599 H 1 UNK 0.0300
36 H12 1.6789 -3.1715 1.8656 H 1 UNK 0.0811
37 H13 2.6887 -1.8667 1.2536 H 1 UNK 0.0811
38 H14 4.6112 -0.4249 0.2051 H 1 UNK 0.0560
39 H15 3.2251 -0.3602 -0.8485 H 1 UNK 0.0560
40 H16 1.9524 -4.3563 -0.2498 H 1 UNK 0.0281
41 H17 3.5055 -4.0261 0.4795 H 1 UNK 0.0281
42 H18 2.9436 -3.0522 -0.8580 H 1 UNK 0.0281
43 H19 5.9521 -0.9498 -3.0682 H 1 UNK 0.0523
44 H20 4.3982 -1.5413 -2.5309 H 1 UNK 0.0523
45 H21 5.7858 -1.6460 -1.4742 H 1 UNK 0.0523
@<TRIPOS>BOND
1 1 4 2
2 1 5 2
3 1 9 1
4 1 15 1
5 2 15 ar
6 2 19 ar
7 3 7 2
8 3 8 2
9 3 11 1
10 3 19 1
11 6 21 1
12 6 23 1
13 9 13 1
14 9 16 1
15 10 12 1
16 10 20 1
17 12 13 1
18 12 14 1
19 14 15 ar
20 14 17 ar
21 16 18 1
22 17 19 ar
23 18 21 1
24 20 22 1
25 10 24 1
26 10 25 1
27 11 26 1
28 11 27 1
29 12 28 1
30 13 29 1
31 13 30 1
32 16 31 1
33 16 32 1
34 17 33 1
35 18 34 1
36 18 35 1
37 20 36 1
38 20 37 1
39 21 38 1
40 21 39 1
41 22 40 1
42 22 41 1
43 22 42 1
44 23 43 1
45 23 44 1
46 23 45 1
@<TRIPOS>MOLECULE
FDBD01041
49 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 3.2119 -1.4535 -0.3751 F 1 UNK -0.1671
2 F1 3.4538 -3.1035 -1.7813 F 1 UNK -0.1671
3 F2 3.3596 -3.4995 0.3658 F 1 UNK -0.1671
4 F3 -5.7121 0.7518 -1.8484 F 1 UNK -0.1671
5 F4 -5.8486 2.6915 -0.8598 F 1 UNK -0.1671
6 F5 -6.7769 0.9328 0.0464 F 1 UNK -0.1671
7 O 1.0203 -0.1617 2.4179 O.2 1 UNK -0.2701
8 O1 0.7828 -2.4461 0.5176 O.3 1 UNK -0.4823
9 O2 -4.3066 -0.3393 0.2774 O.3 1 UNK -0.4830
10 N 4.0446 2.9050 0.8856 N.4 1 UNK 0.2303
11 N1 0.6455 1.4209 0.7627 N.am 1 UNK -0.3059
12 C 2.9955 1.9838 0.4307 C.3 1 UNK -0.0068
13 C1 2.8162 2.0723 -1.0911 C.3 1 UNK -0.0081
14 C2 4.1327 1.8139 -1.8187 C.3 1 UNK -0.0431
15 C3 5.2319 2.7195 -1.2740 C.3 1 UNK -0.0124
16 C4 5.3291 2.6184 0.2464 C.3 1 UNK -0.0334
17 C5 1.6884 2.3234 1.1448 C.3 1 UNK 0.0548
18 C6 0.3892 0.2303 1.4399 C.2 1 UNK 0.2479
19 C7 -0.7119 -0.6098 0.9022 C.ar 1 UNK 0.0817
20 C8 -0.4698 -1.9118 0.4643 C.ar 1 UNK 0.1332
21 C9 -2.0013 -0.0814 0.8400 C.ar 1 UNK -0.0043
22 C10 -3.0486 -0.8550 0.3396 C.ar 1 UNK 0.1219
23 C11 -1.5170 -2.6854 -0.0362 C.ar 1 UNK -0.0157
24 C12 -2.8064 -2.1570 -0.0985 C.ar 1 UNK -0.0164
25 C13 1.3618 -2.8637 -0.7168 C.3 1 UNK 0.1842
26 C14 -4.4219 1.0705 0.0913 C.3 1 UNK 0.1842
27 C15 2.8601 -2.7334 -0.6270 C.3 1 UNK 0.4236
28 C16 -5.7023 1.3669 -0.6454 C.3 1 UNK 0.4236
29 H 4.1501 2.8132 1.8960 H 1 UNK 0.2017
30 H1 3.7674 3.8534 0.6324 H 1 UNK 0.2017
31 H2 0.0844 1.6514 -0.0128 H 1 UNK 0.1492
32 H3 3.2809 0.9802 0.6677 H 1 UNK 0.0866
33 H4 2.4636 3.0502 -1.3446 H 1 UNK 0.0320
34 H5 2.1107 1.3265 -1.3927 H 1 UNK 0.0320
35 H6 4.0018 2.0082 -2.8627 H 1 UNK 0.0269
36 H7 4.4177 0.7940 -1.6657 H 1 UNK 0.0269
37 H8 5.0149 3.7321 -1.5431 H 1 UNK 0.0317
38 H9 6.1656 2.4087 -1.6942 H 1 UNK 0.0317
39 H10 5.6354 1.6277 0.5102 H 1 UNK 0.0814
40 H11 6.0419 3.3404 0.5862 H 1 UNK 0.0814
41 H12 1.8395 2.2560 2.2019 H 1 UNK 0.0518
42 H13 1.3979 3.3159 0.8701 H 1 UNK 0.0518
43 H14 -2.1804 0.8818 1.1642 H 1 UNK 0.0663
44 H15 -1.3378 -3.6486 -0.3604 H 1 UNK 0.0655
45 H16 -3.5812 -2.7293 -0.4687 H 1 UNK 0.0655
46 H17 0.9954 -2.2475 -1.5111 H 1 UNK 0.0788
47 H18 1.0994 -3.8825 -0.9119 H 1 UNK 0.0788
48 H19 -3.5895 1.4259 -0.4794 H 1 UNK 0.0788
49 H20 -4.4314 1.5603 1.0426 H 1 UNK 0.0788
@<TRIPOS>BOND
1 1 27 1
2 2 27 1
3 3 27 1
4 4 28 1
5 5 28 1
6 6 28 1
7 7 18 2
8 8 20 1
9 8 25 1
10 9 22 1
11 9 26 1
12 10 12 1
13 10 16 1
14 11 17 1
15 11 18 am
16 12 13 1
17 12 17 1
18 13 14 1
19 14 15 1
20 15 16 1
21 18 19 1
22 19 20 ar
23 19 21 ar
24 20 23 ar
25 21 22 ar
26 22 24 ar
27 23 24 ar
28 25 27 1
29 26 28 1
30 10 29 1
31 10 30 1
32 11 31 1
33 12 32 1
34 13 33 1
35 13 34 1
36 14 35 1
37 14 36 1
38 15 37 1
39 15 38 1
40 16 39 1
41 16 40 1
42 17 41 1
43 17 42 1
44 21 43 1
45 23 44 1
46 24 45 1
47 25 46 1
48 25 47 1
49 26 48 1
50 26 49 1
@<TRIPOS>MOLECULE
FDBD01042
60 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -7.1369 -3.2285 -0.6086 Cl 1 UNK -0.1238
2 Cl1 -7.4516 3.5642 1.2107 Cl 1 UNK -0.1238
3 O 7.4935 1.5648 -0.1134 O.3 1 UNK -0.3912
4 O1 -3.2506 -0.5707 -0.6238 O.3 1 UNK -0.4114
5 O2 -3.2478 1.2628 0.7876 O.2 1 UNK -0.2258
6 N -5.2799 0.2855 0.2172 N.am 1 UNK -0.2649
7 C 5.1707 0.7367 -0.1066 C.3 1 UNK -0.0030
8 C1 4.6251 -0.6497 0.2907 C.3 1 UNK -0.0298
9 C2 3.1077 -0.6418 0.4732 C.3 1 UNK -0.0305
10 C3 2.4441 -0.2523 -0.8826 C.3 1 UNK -0.0125
11 C4 6.6761 0.4107 -0.1420 C.3 1 UNK 0.0609
12 C5 4.5615 1.1190 -1.4610 C.3 1 UNK -0.0445
13 C6 5.5167 -1.0611 1.4588 C.3 1 UNK -0.0470
14 C7 3.0214 1.0817 -1.4278 C.3 1 UNK -0.0454
15 C8 6.8948 -0.4758 1.0996 C.3 1 UNK -0.0261
16 C9 2.5626 -1.9990 0.9219 C.3 1 UNK -0.0454
17 C10 4.8879 1.8647 0.9184 C.3 1 UNK -0.0569
18 C11 0.9216 -0.3086 -0.7897 C.ar 1 UNK -0.0406
19 C12 1.0712 -1.8842 1.2225 C.3 1 UNK -0.0270
20 C13 0.2920 -1.1167 0.1825 C.ar 1 UNK -0.0404
21 C14 0.1105 0.3664 -1.7191 C.ar 1 UNK -0.0546
22 C15 -1.1115 -1.1856 0.2338 C.ar 1 UNK -0.0157
23 C16 -1.2824 0.2819 -1.6623 C.ar 1 UNK -0.0189
24 C17 -1.8939 -0.4900 -0.6831 C.ar 1 UNK 0.1335
25 C18 -3.8859 0.4022 0.1822 C.2 1 UNK 0.4082
26 C19 -6.0274 -0.7369 -0.5075 C.3 1 UNK 0.0313
27 C20 -6.0726 1.2178 1.0061 C.3 1 UNK 0.0313
28 C21 -6.2269 -2.0028 0.3087 C.3 1 UNK 0.0385
29 C22 -6.4897 2.4453 0.2136 C.3 1 UNK 0.0385
30 H 7.3295 2.0970 -0.9076 H 1 UNK 0.2098
31 H1 4.6906 -1.4093 -0.4600 H 1 UNK 0.0310
32 H2 2.8752 0.0667 1.2406 H 1 UNK 0.0310
33 H3 2.6991 -0.9827 -1.6217 H 1 UNK 0.0352
34 H4 6.9527 -0.0754 -1.0542 H 1 UNK 0.0599
35 H5 4.9085 0.4309 -2.2033 H 1 UNK 0.0272
36 H6 4.8647 2.1190 -1.6912 H 1 UNK 0.0272
37 H7 5.5662 -2.1267 1.5426 H 1 UNK 0.0269
38 H8 5.1516 -0.7071 2.4002 H 1 UNK 0.0269
39 H9 2.6770 1.8796 -0.8036 H 1 UNK 0.0271
40 H10 2.6831 1.1806 -2.4381 H 1 UNK 0.0271
41 H11 7.2719 0.1100 1.9117 H 1 UNK 0.0290
42 H12 7.6079 -1.2494 0.9051 H 1 UNK 0.0290
43 H13 3.0793 -2.3151 1.8039 H 1 UNK 0.0271
44 H14 2.7111 -2.7148 0.1405 H 1 UNK 0.0271
45 H15 5.3118 1.6011 1.8648 H 1 UNK 0.0236
46 H16 3.8310 1.9936 1.0244 H 1 UNK 0.0236
47 H17 5.3258 2.7781 0.5735 H 1 UNK 0.0236
48 H18 0.9550 -1.3884 2.1636 H 1 UNK 0.0313
49 H19 0.6796 -2.8800 1.2299 H 1 UNK 0.0313
50 H20 0.5531 0.9354 -2.4576 H 1 UNK 0.0622
51 H21 -1.5672 -1.7593 0.9606 H 1 UNK 0.0657
52 H22 -1.8581 0.7938 -2.3490 H 1 UNK 0.0654
53 H23 -5.4917 -0.9853 -1.3998 H 1 UNK 0.0477
54 H24 -6.9952 -0.3366 -0.7269 H 1 UNK 0.0477
55 H25 -5.4926 1.5340 1.8479 H 1 UNK 0.0477
56 H26 -6.9639 0.7095 1.3098 H 1 UNK 0.0477
57 H27 -5.2697 -2.4031 0.5704 H 1 UNK 0.0445
58 H28 -6.7863 -1.7539 1.1862 H 1 UNK 0.0445
59 H29 -5.6126 2.9520 -0.1312 H 1 UNK 0.0445
60 H30 -7.0917 2.1259 -0.6113 H 1 UNK 0.0445
@<TRIPOS>BOND
1 1 28 1
2 2 29 1
3 3 11 1
4 4 24 1
5 4 25 1
6 5 25 2
7 6 25 am
8 6 26 1
9 6 27 1
10 7 8 1
11 7 11 1
12 7 12 1
13 7 17 1
14 8 9 1
15 8 13 1
16 9 10 1
17 9 16 1
18 10 14 1
19 10 18 1
20 11 15 1
21 12 14 1
22 13 15 1
23 16 19 1
24 18 20 ar
25 18 21 ar
26 19 20 1
27 20 22 ar
28 21 23 ar
29 22 24 ar
30 23 24 ar
31 26 28 1
32 27 29 1
33 3 30 1
34 8 31 1
35 9 32 1
36 10 33 1
37 11 34 1
38 12 35 1
39 12 36 1
40 13 37 1
41 13 38 1
42 14 39 1
43 14 40 1
44 15 41 1
45 15 42 1
46 16 43 1
47 16 44 1
48 17 45 1
49 17 46 1
50 17 47 1
51 19 48 1
52 19 49 1
53 21 50 1
54 22 51 1
55 23 52 1
56 26 53 1
57 26 54 1
58 27 55 1
59 27 56 1
60 28 57 1
61 28 58 1
62 29 59 1
63 29 60 1
@<TRIPOS>MOLECULE
FDBD01043
28 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.5125 0.2892 1.7967 S.3 1 UNK -0.1775
2 O -0.9991 1.5602 0.2378 O.2 1 UNK -0.2753
3 O1 2.8324 1.9486 0.3425 O.co2 1 UNK -0.5479
4 O2 2.0858 0.7789 -1.4659 O.co2 1 UNK -0.5479
5 N 0.2193 -0.4047 0.1328 N.am 1 UNK -0.2930
6 C 1.4263 0.1139 0.7629 C.3 1 UNK 0.0655
7 C1 2.2349 -1.1252 1.1294 C.3 1 UNK -0.0276
8 C2 1.8157 -2.1470 0.0754 C.3 1 UNK -0.0351
9 C3 0.3450 -1.8319 -0.1516 C.3 1 UNK 0.0154
10 C4 -0.9306 0.3558 -0.0124 C.2 1 UNK 0.2197
11 C5 -2.1401 -0.3862 -0.5226 C.3 1 UNK 0.0417
12 C6 2.1306 0.9563 -0.2577 C.2 1 UNK 0.0622
13 C7 -3.4278 0.2636 -0.0218 C.3 1 UNK 0.0015
14 C8 -2.0798 -0.3717 -2.0455 C.3 1 UNK -0.0533
15 H -4.6751 0.8764 2.1881 H 1 UNK 0.1017
16 H1 1.2555 0.7169 1.6301 H 1 UNK 0.0562
17 H2 1.9876 -1.4665 2.1129 H 1 UNK 0.0287
18 H3 3.2898 -0.9467 1.1413 H 1 UNK 0.0287
19 H4 1.9422 -3.1457 0.4380 H 1 UNK 0.0281
20 H5 2.3994 -2.0891 -0.8195 H 1 UNK 0.0281
21 H6 0.0670 -2.0402 -1.1636 H 1 UNK 0.0465
22 H7 -0.2947 -2.4245 0.4684 H 1 UNK 0.0465
23 H8 -2.1382 -1.3933 -0.1611 H 1 UNK 0.0399
24 H9 -3.4714 1.2694 -0.3843 H 1 UNK 0.0381
25 H10 -4.2530 -0.3132 -0.3842 H 1 UNK 0.0381
26 H11 -2.0823 0.6403 -2.3929 H 1 UNK 0.0237
27 H12 -2.9302 -0.8867 -2.4410 H 1 UNK 0.0237
28 H13 -1.1845 -0.8586 -2.3717 H 1 UNK 0.0237
@<TRIPOS>BOND
1 1 13 1
2 2 10 2
3 3 12 ar
4 4 12 ar
5 5 6 1
6 5 9 1
7 5 10 am
8 6 7 1
9 6 12 1
10 7 8 1
11 8 9 1
12 10 11 1
13 11 13 1
14 11 14 1
15 1 15 1
16 6 16 1
17 7 17 1
18 7 18 1
19 8 19 1
20 8 20 1
21 9 21 1
22 9 22 1
23 11 23 1
24 13 24 1
25 13 25 1
26 14 26 1
27 14 27 1
28 14 28 1
@<TRIPOS>MOLECULE
FDBD01044
45 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -6.1898 -2.9779 -0.1663 Cl 1 UNK -0.0820
2 O 0.2421 -0.5863 0.6291 O.3 1 UNK -0.4218
3 O1 1.6032 -0.3113 2.4453 O.2 1 UNK -0.2262
4 O2 -2.2506 2.2600 -1.6816 O.2 1 UNK -0.2677
5 N 2.3878 -1.4185 0.5590 N.am 1 UNK -0.2573
6 N1 4.6166 -2.1171 -1.0905 N.4 1 UNK 0.2353
7 N2 -1.6669 0.7157 0.0321 N.am 1 UNK -0.2080
8 N3 1.4003 2.2058 1.2531 N.ar 1 UNK -0.2506
9 N4 0.1700 3.6541 -0.8779 N.ar 1 UNK -0.2469
10 N5 -3.7378 0.0719 -0.9109 N.ar 1 UNK -0.2384
11 C 2.1697 -1.9219 -0.7987 C.3 1 UNK 0.0581
12 C1 3.6616 -1.7992 1.1635 C.3 1 UNK 0.0581
13 C2 3.3711 -1.6221 -1.6962 C.3 1 UNK -0.0158
14 C3 4.8304 -1.4976 0.2261 C.3 1 UNK -0.0158
15 C4 -0.5266 0.5785 0.9512 C.3 1 UNK 0.2247
16 C5 1.4241 -0.7355 1.3050 C.2 1 UNK 0.4052
17 C6 5.7545 -1.8567 -1.9711 C.3 1 UNK -0.0430
18 C7 0.2723 1.8068 0.6557 C.ar 1 UNK 0.1311
19 C8 -0.3032 2.5153 -0.3685 C.ar 1 UNK 0.1525
20 C9 -1.5268 1.8495 -0.7927 C.2 1 UNK 0.2753
21 C10 -2.7453 -0.1614 -0.0166 C.ar 1 UNK 0.1309
22 C11 -2.7446 -1.2384 0.8617 C.ar 1 UNK -0.0198
23 C12 1.9103 3.3594 0.7584 C.ar 1 UNK 0.0462
24 C13 1.3111 4.0649 -0.2810 C.ar 1 UNK 0.0465
25 C14 -3.8178 -2.1215 0.8201 C.ar 1 UNK -0.0387
26 C15 -4.7643 -0.8077 -0.9222 C.ar 1 UNK 0.0480
27 C16 -4.8512 -1.9091 -0.0859 C.ar 1 UNK 0.0592
28 H 4.5339 -3.1256 -0.9624 H 1 UNK 0.2032
29 H1 1.3004 -1.4527 -1.2100 H 1 UNK 0.0518
30 H2 2.0373 -2.9826 -0.7509 H 1 UNK 0.0518
31 H3 3.6471 -2.8476 1.3771 H 1 UNK 0.0518
32 H4 3.7930 -1.2329 2.0618 H 1 UNK 0.0518
33 H5 3.2285 -2.0994 -2.6432 H 1 UNK 0.0830
34 H6 3.4491 -0.5621 -1.8193 H 1 UNK 0.0830
35 H7 4.9188 -0.4381 0.1052 H 1 UNK 0.0830
36 H8 5.7254 -1.8995 0.6532 H 1 UNK 0.0830
37 H9 -0.8163 0.4789 1.9764 H 1 UNK 0.1030
38 H10 5.8579 -0.8019 -2.1178 H 1 UNK 0.0778
39 H11 5.5916 -2.3338 -2.9149 H 1 UNK 0.0778
40 H12 6.6467 -2.2439 -1.5250 H 1 UNK 0.0778
41 H13 -1.9683 -1.3790 1.5270 H 1 UNK 0.0652
42 H14 2.7806 3.7310 1.1700 H 1 UNK 0.0845
43 H15 1.7558 4.9365 -0.6091 H 1 UNK 0.0845
44 H16 -3.8473 -2.9314 1.4591 H 1 UNK 0.0634
45 H17 -5.5304 -0.6491 -1.5952 H 1 UNK 0.0845
@<TRIPOS>BOND
1 1 27 1
2 2 15 1
3 2 16 1
4 3 16 2
5 4 20 2
6 5 11 1
7 5 12 1
8 5 16 am
9 6 13 1
10 6 14 1
11 6 17 1
12 7 15 1
13 7 20 am
14 7 21 1
15 8 18 ar
16 8 23 ar
17 9 19 ar
18 9 24 ar
19 10 21 ar
20 10 26 ar
21 11 13 1
22 12 14 1
23 15 18 1
24 18 19 ar
25 19 20 1
26 21 22 ar
27 22 25 ar
28 23 24 ar
29 25 27 ar
30 26 27 ar
31 6 28 1
32 11 29 1
33 11 30 1
34 12 31 1
35 12 32 1
36 13 33 1
37 13 34 1
38 14 35 1
39 14 36 1
40 15 37 1
41 17 38 1
42 17 39 1
43 17 40 1
44 22 41 1
45 23 42 1
46 24 43 1
47 25 44 1
48 26 45 1
@<TRIPOS>MOLECULE
FDBD01045
87 93 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.0446 0.8839 -1.3696 O.3 1 UNK -0.4517
2 O1 -5.8713 3.4869 -0.1469 O.3 1 UNK -0.4913
3 O2 -3.3615 3.3341 -1.2641 O.3 1 UNK -0.5009
4 O3 2.2383 -2.2225 -0.9033 O.3 1 UNK -0.4487
5 O4 2.9421 -3.9278 1.1784 O.3 1 UNK -0.5033
6 O5 4.6557 -2.4779 -2.0930 O.3 1 UNK -0.4914
7 N -4.0492 -2.7391 -0.1960 N.4 1 UNK 0.2450
8 N1 4.8851 2.7454 1.6946 N.4 1 UNK 0.2390
9 C -3.0923 -1.4967 -0.1465 C.3 1 UNK 0.0143
10 C1 -5.1507 -2.6006 0.8578 C.3 1 UNK -0.0259
11 C2 -3.8543 -0.1733 -0.2043 C.ar 1 UNK 0.0499
12 C3 -5.9480 -1.3123 0.6952 C.3 1 UNK 0.0135
13 C4 -2.1998 -1.4902 1.1331 C.3 1 UNK 0.0202
14 C5 -5.1646 -0.0883 0.2987 C.ar 1 UNK -0.0266
15 C6 -3.3018 -4.0529 0.0493 C.3 1 UNK -0.0409
16 C7 -4.6613 -2.8577 -1.6048 C.3 1 UNK -0.0409
17 C8 -3.2497 0.9943 -0.7164 C.ar 1 UNK 0.1820
18 C9 -0.8622 -2.1983 1.0696 C.ar 1 UNK -0.0380
19 C10 -5.8203 1.1548 0.3208 C.ar 1 UNK -0.0123
20 C11 -3.9209 2.2212 -0.7089 C.ar 1 UNK 0.2021
21 C12 -5.1985 2.3025 -0.1678 C.ar 1 UNK 0.1653
22 C13 0.0556 -1.9505 0.0414 C.ar 1 UNK -0.0123
23 C14 -0.4723 -3.0362 2.1282 C.ar 1 UNK -0.0547
24 C15 3.6667 2.0979 1.1484 C.3 1 UNK 0.0092
25 C16 3.9656 0.8395 0.3399 C.ar 1 UNK 0.0075
26 C17 2.8682 3.1584 0.3271 C.3 1 UNK 0.0199
27 C18 5.9216 2.9145 0.6672 C.3 1 UNK -0.0275
28 C19 1.3400 -2.5017 0.0998 C.ar 1 UNK 0.1700
29 C20 5.2115 0.6624 -0.2827 C.ar 1 UNK -0.0302
30 C21 6.3492 1.6130 -0.0171 C.3 1 UNK 0.0133
31 C22 -0.9538 1.5858 -0.9069 C.ar 1 UNK 0.1286
32 C23 0.7956 -3.6227 2.1538 C.ar 1 UNK -0.0162
33 C24 1.4992 2.6992 -0.1206 C.ar 1 UNK -0.0415
34 C25 1.7079 -3.3559 1.1381 C.ar 1 UNK 0.1591
35 C26 2.9763 -0.1480 0.1849 C.ar 1 UNK -0.0069
36 C27 3.1942 -1.2628 -0.6314 C.ar 1 UNK 0.1704
37 C28 5.4276 -0.4636 -1.0908 C.ar 1 UNK -0.0125
38 C29 5.3943 2.0559 2.8806 C.3 1 UNK -0.0425
39 C30 0.0790 1.7405 -1.8354 C.ar 1 UNK -0.0191
40 C31 -0.7783 2.0300 0.4053 C.ar 1 UNK -0.0191
41 C32 4.4180 -1.4083 -1.2825 C.ar 1 UNK 0.1624
42 C33 1.2940 2.3018 -1.4481 C.ar 1 UNK -0.0549
43 C34 0.4441 2.5855 0.7944 C.ar 1 UNK -0.0549
44 C35 -5.6924 4.3137 1.0014 C.3 1 UNK 0.0790
45 C36 4.3179 -2.3341 -3.4708 C.3 1 UNK 0.0790
46 H -2.5008 3.2920 -1.6321 H 1 UNK 0.2924
47 H1 3.5620 -3.7528 0.4979 H 1 UNK 0.2923
48 H2 4.6110 3.6800 1.9976 H 1 UNK 0.2037
49 H3 -2.4725 -1.5872 -1.0140 H 1 UNK 0.0909
50 H4 -4.7008 -2.6066 1.8286 H 1 UNK 0.0818
51 H5 -5.8262 -3.4213 0.7350 H 1 UNK 0.0818
52 H6 -6.4263 -1.1047 1.6296 H 1 UNK 0.0365
53 H7 -6.6224 -1.4944 -0.1153 H 1 UNK 0.0365
54 H8 -2.7652 -1.9476 1.9180 H 1 UNK 0.0372
55 H9 -1.9506 -0.4601 1.2804 H 1 UNK 0.0372
56 H10 -2.8514 -4.0312 1.0196 H 1 UNK 0.0778
57 H11 -2.5419 -4.1751 -0.6940 H 1 UNK 0.0778
58 H12 -3.9899 -4.8704 -0.0063 H 1 UNK 0.0778
59 H13 -5.2007 -1.9629 -1.8358 H 1 UNK 0.0778
60 H14 -5.3282 -3.6939 -1.6347 H 1 UNK 0.0778
61 H15 -3.8802 -2.9986 -2.3224 H 1 UNK 0.0778
62 H16 -6.7762 1.2186 0.7045 H 1 UNK 0.0658
63 H17 -0.2159 -1.3604 -0.7605 H 1 UNK 0.0658
64 H18 -1.1330 -3.2213 2.8990 H 1 UNK 0.0621
65 H19 3.0670 1.7531 1.9647 H 1 UNK 0.0907
66 H20 3.4390 3.4071 -0.5431 H 1 UNK 0.0372
67 H21 2.7129 3.9944 0.9766 H 1 UNK 0.0372
68 H22 6.7834 3.3490 1.1291 H 1 UNK 0.0818
69 H23 5.4995 3.5366 -0.0942 H 1 UNK 0.0818
70 H24 7.0610 1.1197 0.6114 H 1 UNK 0.0365
71 H25 6.7588 1.8816 -0.9684 H 1 UNK 0.0365
72 H26 1.0556 -4.2546 2.9272 H 1 UNK 0.0655
73 H27 2.0766 -0.0487 0.6806 H 1 UNK 0.0660
74 H28 6.3431 -0.5950 -1.5487 H 1 UNK 0.0658
75 H29 5.6970 1.0647 2.6145 H 1 UNK 0.0778
76 H30 4.6248 2.0067 3.6224 H 1 UNK 0.0778
77 H31 6.2334 2.5921 3.2721 H 1 UNK 0.0778
78 H32 -0.0588 1.4377 -2.8123 H 1 UNK 0.0654
79 H33 -1.5494 1.9484 1.0864 H 1 UNK 0.0654
80 H34 2.0469 2.4255 -2.1430 H 1 UNK 0.0621
81 H35 0.5706 2.9148 1.7642 H 1 UNK 0.0621
82 H36 -6.2715 5.2067 0.8916 H 1 UNK 0.0660
83 H37 -4.6580 4.5692 1.0993 H 1 UNK 0.0660
84 H38 -6.0135 3.7855 1.8748 H 1 UNK 0.0660
85 H39 4.5527 -3.2387 -3.9919 H 1 UNK 0.0660
86 H40 4.8762 -1.5244 -3.8923 H 1 UNK 0.0660
87 H41 3.2713 -2.1313 -3.5621 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 17 1
2 1 31 1
3 2 21 1
4 2 44 1
5 3 20 1
6 4 28 1
7 4 36 1
8 5 34 1
9 6 41 1
10 6 45 1
11 7 9 1
12 7 10 1
13 7 15 1
14 7 16 1
15 8 24 1
16 8 27 1
17 8 38 1
18 9 11 1
19 9 13 1
20 10 12 1
21 11 14 ar
22 11 17 ar
23 12 14 1
24 13 18 1
25 14 19 ar
26 17 20 ar
27 18 22 ar
28 18 23 ar
29 19 21 ar
30 20 21 ar
31 22 28 ar
32 23 32 ar
33 24 25 1
34 24 26 1
35 25 29 ar
36 25 35 ar
37 26 33 1
38 27 30 1
39 28 34 ar
40 29 30 1
41 29 37 ar
42 31 39 ar
43 31 40 ar
44 32 34 ar
45 33 42 ar
46 33 43 ar
47 35 36 ar
48 36 41 ar
49 37 41 ar
50 39 42 ar
51 40 43 ar
52 3 46 1
53 5 47 1
54 8 48 1
55 9 49 1
56 10 50 1
57 10 51 1
58 12 52 1
59 12 53 1
60 13 54 1
61 13 55 1
62 15 56 1
63 15 57 1
64 15 58 1
65 16 59 1
66 16 60 1
67 16 61 1
68 19 62 1
69 22 63 1
70 23 64 1
71 24 65 1
72 26 66 1
73 26 67 1
74 27 68 1
75 27 69 1
76 30 70 1
77 30 71 1
78 32 72 1
79 35 73 1
80 37 74 1
81 38 75 1
82 38 76 1
83 38 77 1
84 39 78 1
85 40 79 1
86 42 80 1
87 43 81 1
88 44 82 1
89 44 83 1
90 44 84 1
91 45 85 1
92 45 86 1
93 45 87 1
@<TRIPOS>MOLECULE
FDBD01046
93 99 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br 8.9533 -1.5581 1.4974 Br 1 UNK -0.0317
2 O -2.5505 0.8301 -1.1005 O.3 1 UNK -0.2983
3 O1 -2.7795 1.2844 1.1951 O.3 1 UNK -0.3481
4 O2 -3.5286 -2.5123 -0.5993 O.2 1 UNK -0.2704
5 O3 -7.0470 0.6212 1.9930 O.2 1 UNK -0.2735
6 O4 0.4141 0.4242 -1.9211 O.2 1 UNK -0.2749
7 N -4.0469 -0.3502 0.1454 N.am 1 UNK -0.2334
8 N1 -5.6652 1.8333 0.6110 N.am 1 UNK -0.2900
9 N2 -1.0010 -0.8656 -0.5971 N.am 1 UNK -0.2792
10 N3 3.2280 -2.3897 -0.0001 N.4 1 UNK 0.2390
11 N4 8.0429 1.1052 0.7737 N.4 1 UNK 0.2396
12 C -4.5869 1.9129 -0.3634 C.3 1 UNK 0.0987
13 C1 -3.4644 0.9554 -0.0056 C.3 1 UNK 0.2691
14 C2 -5.2230 -0.5831 0.9779 C.3 1 UNK 0.1076
15 C3 -4.2708 3.4063 -0.4377 C.3 1 UNK -0.0261
16 C4 -2.2332 -0.5582 -1.2691 C.3 1 UNK 0.2201
17 C5 -6.2870 3.1320 0.8190 C.3 1 UNK 0.0154
18 C6 -5.6499 4.0332 -0.2324 C.3 1 UNK -0.0352
19 C7 -3.3462 -1.3051 -0.5690 C.2 1 UNK 0.2712
20 C8 -6.0678 0.6749 1.2448 C.2 1 UNK 0.2367
21 C9 -4.8198 -1.2198 2.3076 C.3 1 UNK -0.0232
22 C10 -2.1626 -0.8852 -2.7490 C.3 1 UNK 0.0085
23 C11 -4.0364 -2.5308 2.1425 C.3 1 UNK -0.0446
24 C12 -3.4571 -0.4835 -3.4593 C.3 1 UNK -0.0580
25 C13 -1.8791 -2.3731 -2.9663 C.3 1 UNK -0.0580
26 C14 0.2223 -0.3452 -0.9830 C.2 1 UNK 0.2274
27 C15 1.3400 -0.8070 -0.0980 C.3 1 UNK 0.0940
28 C16 4.2358 -1.3199 -0.2466 C.3 1 UNK 0.0015
29 C17 1.9591 -2.0820 -0.6758 C.3 1 UNK -0.0167
30 C18 -4.8129 -3.5800 1.3458 C.3 1 UNK -0.0626
31 C19 -2.6978 -2.2469 1.4570 C.3 1 UNK -0.0626
32 C20 3.6461 0.1163 -0.1110 C.2 1 UNK -0.0216
33 C21 2.3211 0.3211 -0.0088 C.2 1 UNK -0.0625
34 C22 5.4877 -1.5612 0.6764 C.3 1 UNK 0.0036
35 C23 4.5988 1.2486 -0.0744 C.3 1 UNK -0.0062
36 C24 6.3978 -0.3853 0.6586 C.3 1 UNK 0.0261
37 C25 5.8964 0.8837 0.3024 C.3 1 UNK 0.0177
38 C26 3.7009 -3.7085 -0.4335 C.3 1 UNK -0.0425
39 C27 6.9248 1.8083 0.3805 C.3 1 UNK -0.0177
40 C28 7.7328 -0.2266 0.9471 C.3 1 UNK 0.0369
41 C29 4.3747 2.5983 -0.3724 C.3 1 UNK -0.0457
42 C30 6.7181 3.1572 0.0880 C.3 1 UNK -0.0094
43 C31 5.4190 3.5306 -0.2901 C.3 1 UNK -0.0474
44 H -2.0803 0.6320 1.3577 H 1 UNK 0.2145
45 H1 -1.0280 -1.4758 0.1750 H 1 UNK 0.1519
46 H2 3.0794 -2.4203 1.0086 H 1 UNK 0.2037
47 H3 8.3889 1.4877 1.6537 H 1 UNK 0.2028
48 H4 8.7586 1.1884 0.0517 H 1 UNK 0.2028
49 H5 -4.8237 1.5764 -1.3511 H 1 UNK 0.0572
50 H6 -5.8422 -1.2500 0.4151 H 1 UNK 0.0598
51 H7 -3.8616 3.6702 -1.3905 H 1 UNK 0.0286
52 H8 -3.5399 3.7287 0.2741 H 1 UNK 0.0286
53 H9 -6.0816 3.4962 1.8039 H 1 UNK 0.0465
54 H10 -7.3524 3.0920 0.7289 H 1 UNK 0.0465
55 H11 -6.2155 4.0229 -1.1407 H 1 UNK 0.0281
56 H12 -5.6048 5.0599 0.0655 H 1 UNK 0.0281
57 H13 -5.7074 -1.4234 2.8693 H 1 UNK 0.0290
58 H14 -4.1754 -0.5271 2.8074 H 1 UNK 0.0290
59 H15 -1.3563 -0.3216 -3.1699 H 1 UNK 0.0345
60 H16 -3.8738 -2.9317 3.1212 H 1 UNK 0.0296
61 H17 -4.2754 -1.0384 -3.0502 H 1 UNK 0.0234
62 H18 -3.3705 -0.6942 -4.5048 H 1 UNK 0.0234
63 H19 -3.6306 0.5631 -3.3196 H 1 UNK 0.0234
64 H20 -2.6768 -2.9526 -2.5507 H 1 UNK 0.0234
65 H21 -0.9599 -2.6350 -2.4853 H 1 UNK 0.0234
66 H22 -1.8023 -2.5721 -4.0148 H 1 UNK 0.0234
67 H23 1.0002 -1.0544 0.8860 H 1 UNK 0.0490
68 H24 4.5513 -1.3812 -1.2672 H 1 UNK 0.0901
69 H25 1.2799 -2.8972 -0.5378 H 1 UNK 0.0825
70 H26 2.1492 -1.9330 -1.7182 H 1 UNK 0.0825
71 H27 -4.9954 -3.2140 0.3571 H 1 UNK 0.0232
72 H28 -5.7459 -3.7776 1.8309 H 1 UNK 0.0232
73 H29 -4.2407 -4.4825 1.2920 H 1 UNK 0.0232
74 H30 -2.8749 -1.8469 0.4805 H 1 UNK 0.0232
75 H31 -2.1396 -3.1560 1.3742 H 1 UNK 0.0232
76 H32 -2.1431 -1.5393 2.0370 H 1 UNK 0.0232
77 H33 1.9709 1.2812 0.1349 H 1 UNK 0.0583
78 H34 6.0200 -2.4209 0.3263 H 1 UNK 0.0328
79 H35 5.1474 -1.7136 1.6793 H 1 UNK 0.0328
80 H36 3.6661 1.7152 -0.3137 H 1 UNK 0.0352
81 H37 6.3821 -1.4453 0.8040 H 1 UNK 0.0371
82 H38 4.8676 0.7130 0.0631 H 1 UNK 0.0366
83 H39 3.8637 -3.6992 -1.4910 H 1 UNK 0.0778
84 H40 2.9661 -4.4479 -0.1922 H 1 UNK 0.0778
85 H41 4.6180 -3.9406 0.0665 H 1 UNK 0.0778
86 H42 7.2992 2.8065 0.2890 H 1 UNK 0.0854
87 H43 8.3186 -1.0835 1.2070 H 1 UNK 0.0981
88 H44 3.6096 2.9361 0.2949 H 1 UNK 0.0271
89 H45 4.1530 2.5788 -1.4190 H 1 UNK 0.0271
90 H46 7.3765 3.4192 -0.7137 H 1 UNK 0.0320
91 H47 6.9021 3.6744 1.0065 H 1 UNK 0.0320
92 H48 5.1036 4.2731 0.4129 H 1 UNK 0.0267
93 H49 5.5534 3.8102 -1.3141 H 1 UNK 0.0267
@<TRIPOS>BOND
1 1 40 1
2 2 13 1
3 2 16 1
4 3 13 1
5 4 19 2
6 5 20 2
7 6 26 2
8 7 13 1
9 7 14 1
10 7 19 am
11 8 12 1
12 8 17 1
13 8 20 am
14 9 16 1
15 9 26 am
16 10 28 1
17 10 29 1
18 10 38 1
19 11 39 1
20 11 40 1
21 12 13 1
22 12 15 1
23 14 20 1
24 14 21 1
25 15 18 1
26 16 19 1
27 16 22 1
28 17 18 1
29 21 23 1
30 22 24 1
31 22 25 1
32 23 30 1
33 23 31 1
34 26 27 1
35 27 29 1
36 27 33 1
37 28 32 1
38 28 34 1
39 32 33 2
40 32 35 1
41 34 36 1
42 35 37 1
43 35 41 1
44 36 37 1
45 36 40 1
46 37 39 1
47 39 42 1
48 41 43 1
49 42 43 1
50 3 44 1
51 9 45 1
52 10 46 1
53 11 47 1
54 11 48 1
55 12 49 1
56 14 50 1
57 15 51 1
58 15 52 1
59 17 53 1
60 17 54 1
61 18 55 1
62 18 56 1
63 21 57 1
64 21 58 1
65 22 59 1
66 23 60 1
67 24 61 1
68 24 62 1
69 24 63 1
70 25 64 1
71 25 65 1
72 25 66 1
73 27 67 1
74 28 68 1
75 29 69 1
76 29 70 1
77 30 71 1
78 30 72 1
79 30 73 1
80 31 74 1
81 31 75 1
82 31 76 1
83 33 77 1
84 34 78 1
85 34 79 1
86 35 80 1
87 36 81 1
88 37 82 1
89 38 83 1
90 38 84 1
91 38 85 1
92 39 86 1
93 40 87 1
94 41 88 1
95 41 89 1
96 42 90 1
97 42 91 1
98 43 92 1
99 43 93 1
@<TRIPOS>MOLECULE
FDBD01047
128 133 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 14.2879 -11.4778 -1.6245 C.ar 1 UNK 0.0714
2 C1 13.3427 -11.3627 -0.5894 C.ar 1 UNK 0.0456
3 C2 12.0532 -11.8479 -0.8404 C.ar 1 UNK 0.0788
4 C3 10.7648 -11.8958 -0.0654 C.2 1 UNK 0.2505
5 C4 11.7105 -12.4546 -2.0379 C.ar 1 UNK 0.1435
6 C5 7.6090 -7.3305 -0.3652 C.3 1 UNK 0.0236
7 C6 12.6507 -12.5825 -3.0576 C.ar 1 UNK 0.0342
8 C7 13.9415 -12.0893 -2.8419 C.ar 1 UNK 0.1346
9 C8 8.4203 -6.7889 0.8329 C.3 1 UNK 0.1131
10 C9 9.9070 -6.5535 0.4895 C.3 1 UNK 0.0200
11 C10 11.9357 -5.1489 1.1233 C.3 1 UNK 0.0091
12 C11 10.5301 -5.6239 1.5507 C.3 1 UNK 0.0661
13 C12 11.9053 -4.4614 -0.2635 C.3 1 UNK 0.0661
14 O 10.9705 -3.3782 -0.3024 O.3 1 UNK -0.3909
15 C13 13.2990 -3.9821 -0.7308 C.3 1 UNK 0.0009
16 C14 14.3285 -5.0744 -0.6358 C.2 1 UNK -0.0787
17 C15 16.1548 -7.4418 -0.0813 C.2 1 UNK 0.0115
18 C16 16.2207 -6.2242 0.4689 C.2 1 UNK -0.0542
19 C17 15.1967 -5.1670 0.3750 C.2 1 UNK -0.0649
20 C18 17.2938 -8.3739 0.0778 C.2 1 UNK 0.2441
21 C19 15.5789 -10.9670 -1.4285 C.ar 1 UNK 0.1500
22 C20 15.9117 -10.3322 -0.2316 C.ar 1 UNK 0.0886
23 N 17.1749 -9.7063 -0.0992 N.am 1 UNK -0.2782
24 O1 10.5715 -11.5708 1.0939 O.2 1 UNK -0.2836
25 C21 7.8523 -8.8322 -0.6355 C.3 1 UNK 0.0854
26 C22 8.9203 -9.0625 -1.6677 C.2 1 UNK -0.0208
27 C23 9.3433 -10.2913 -1.9752 C.2 1 UNK 0.0882
28 O2 8.8154 -11.3599 -1.3732 O.2 1 UNK -0.4528
29 C24 9.7014 -12.4313 -0.9885 C.3 1 UNK 0.3143
30 O3 10.4026 -12.9253 -2.1553 O.3 1 UNK -0.4436
31 C25 8.8870 -13.5590 -0.3273 C.3 1 UNK 0.0210
32 C26 14.9316 -7.8373 -0.8630 C.3 1 UNK -0.0348
33 O4 6.6406 -9.4627 -1.0652 O.3 1 UNK -0.3753
34 C27 5.6735 -9.4403 -0.0109 C.3 1 UNK 0.0372
35 C28 7.7761 -6.4528 -1.6212 C.3 1 UNK -0.0564
36 C29 12.5106 -4.2178 2.2091 C.3 1 UNK -0.0577
37 C30 13.7425 -2.6974 0.0007 C.3 1 UNK -0.0566
38 O5 8.2961 -7.6372 1.9860 O.3 1 UNK -0.4608
39 O6 9.6752 -4.4999 1.7856 O.3 1 UNK -0.3910
40 C31 7.0544 -7.6553 2.4853 C.2 1 UNK 0.3042
41 C32 6.8672 -8.5560 3.6708 C.3 1 UNK 0.0332
42 O7 6.1236 -7.0023 2.0402 O.2 1 UNK -0.2512
43 O8 16.5465 -11.0723 -2.4219 O.3 1 UNK -0.5042
44 O9 14.8812 -12.2138 -3.8608 O.3 1 UNK -0.5057
45 C33 10.6882 -7.8815 0.4404 C.3 1 UNK -0.0567
46 O10 18.3793 -7.9039 0.3754 O.2 1 UNK -0.2702
47 C34 15.0011 -10.3023 0.8271 C.ar 1 UNK 0.0613
48 C35 13.7050 -10.7815 0.6325 C.ar 1 UNK 0.1361
49 O11 12.7876 -10.6734 1.6686 O.3 1 UNK -0.5054
50 C36 15.3843 -9.7532 2.1835 C.2 1 UNK 0.0580
51 N1 16.5036 -9.9978 2.7389 N.2 1 UNK -0.1914
52 N2 17.3960 -10.8834 2.2394 N.pl3 1 UNK -0.2454
53 C37 16.9472 -12.1928 1.7786 C.3 1 UNK 0.0699
54 C38 18.0358 -13.2830 1.8377 C.3 1 UNK -0.0139
55 N3 19.3158 -12.7676 1.3286 N.4 1 UNK 0.2397
56 C39 19.7717 -11.7054 2.2388 C.3 1 UNK -0.0139
57 C40 18.8014 -10.5067 2.2151 C.3 1 UNK 0.0699
58 C41 19.2179 -12.3029 -0.0681 C.3 1 UNK -0.0208
59 C42 18.7858 -13.4625 -0.9843 C.3 1 UNK -0.0096
60 C43 20.0850 -14.1730 -1.4076 C.3 1 UNK -0.0478
61 C44 21.2404 -13.1839 -1.1548 C.3 1 UNK -0.0478
62 C45 20.6120 -11.9001 -0.5817 C.3 1 UNK -0.0096
63 C46 12.2759 -13.2480 -4.3784 C.3 1 UNK -0.0327
64 H 6.5783 -7.2628 -0.0859 H 1 UNK 0.0362
65 H1 7.9955 -5.8357 1.0691 H 1 UNK 0.0741
66 H2 9.9644 -6.1006 -0.4782 H 1 UNK 0.0359
67 H3 12.5763 -6.0003 1.0251 H 1 UNK 0.0348
68 H4 10.6332 -6.1798 2.4591 H 1 UNK 0.0600
69 H5 11.5807 -5.2157 -0.9495 H 1 UNK 0.0602
70 H6 11.2522 -2.6856 0.3156 H 1 UNK 0.2098
71 H7 13.2120 -3.7303 -1.7671 H 1 UNK 0.0365
72 H8 14.3658 -5.7836 -1.3846 H 1 UNK 0.0576
73 H9 17.0703 -6.0033 1.0115 H 1 UNK 0.0622
74 H10 15.1485 -4.4633 1.1283 H 1 UNK 0.0615
75 H11 17.9890 -10.2586 -0.1373 H 1 UNK 0.1552
76 H12 8.1851 -9.2618 0.2863 H 1 UNK 0.0645
77 H13 9.3369 -8.2512 -2.1506 H 1 UNK 0.0628
78 H14 10.0836 -10.4159 -2.6833 H 1 UNK 0.1022
79 H15 8.3772 -13.1745 0.5313 H 1 UNK 0.0309
80 H16 9.5464 -14.3466 -0.0276 H 1 UNK 0.0309
81 H17 8.1716 -13.9393 -1.0262 H 1 UNK 0.0309
82 H18 14.2295 -7.0299 -0.8593 H 1 UNK 0.0279
83 H19 14.4853 -8.7002 -0.4145 H 1 UNK 0.0279
84 H20 15.2101 -8.0631 -1.8711 H 1 UNK 0.0279
85 H21 4.7731 -9.9136 -0.3428 H 1 UNK 0.0524
86 H22 5.4646 -8.4265 0.2600 H 1 UNK 0.0524
87 H23 6.0596 -9.9641 0.8385 H 1 UNK 0.0524
88 H24 8.7953 -6.4844 -1.9454 H 1 UNK 0.0234
89 H25 7.5067 -5.4435 -1.3895 H 1 UNK 0.0234
90 H26 7.1423 -6.8211 -2.4006 H 1 UNK 0.0234
91 H27 11.8778 -3.3617 2.3164 H 1 UNK 0.0234
92 H28 13.4926 -3.9020 1.9247 H 1 UNK 0.0234
93 H29 12.5605 -4.7434 3.1398 H 1 UNK 0.0234
94 H30 13.8439 -2.8994 1.0466 H 1 UNK 0.0236
95 H31 13.0087 -1.9324 -0.1453 H 1 UNK 0.0236
96 H32 14.6823 -2.3697 -0.3920 H 1 UNK 0.0236
97 H33 9.5773 -3.9911 0.9655 H 1 UNK 0.2098
98 H34 7.7945 -9.0362 3.9038 H 1 UNK 0.0342
99 H35 6.1293 -9.2967 3.4430 H 1 UNK 0.0342
100 H36 6.5442 -7.9774 4.5109 H 1 UNK 0.0342
101 H37 16.3416 -11.4953 -3.2325 H 1 UNK 0.2923
102 H38 15.7518 -11.8902 -3.7373 H 1 UNK 0.2922
103 H39 10.6461 -8.3557 1.3987 H 1 UNK 0.0234
104 H40 11.7084 -7.6859 0.1837 H 1 UNK 0.0234
105 H41 10.2523 -8.5247 -0.2953 H 1 UNK 0.0234
106 H42 11.9131 -10.9900 1.5550 H 1 UNK 0.2922
107 H43 14.7080 -9.1533 2.6812 H 1 UNK 0.0853
108 H44 16.6193 -12.0988 0.7644 H 1 UNK 0.0533
109 H45 16.1625 -12.5016 2.4372 H 1 UNK 0.0533
110 H46 17.7306 -14.1169 1.2408 H 1 UNK 0.0831
111 H47 18.1667 -13.5837 2.8562 H 1 UNK 0.0831
112 H48 20.0034 -13.5208 1.3088 H 1 UNK 0.2037
113 H49 20.7431 -11.3760 1.9342 H 1 UNK 0.0831
114 H50 19.8054 -12.0985 3.2334 H 1 UNK 0.0831
115 H51 18.9836 -9.9437 1.3237 H 1 UNK 0.0533
116 H52 18.9861 -9.9408 3.1042 H 1 UNK 0.0533
117 H53 18.5216 -11.4907 -0.0863 H 1 UNK 0.0851
118 H54 18.2707 -13.0860 -1.8433 H 1 UNK 0.0320
119 H55 18.1179 -14.1313 -0.4828 H 1 UNK 0.0320
120 H56 20.0419 -14.4308 -2.4452 H 1 UNK 0.0267
121 H57 20.2259 -15.0761 -0.8513 H 1 UNK 0.0267
122 H58 21.7473 -12.9678 -2.0720 H 1 UNK 0.0267
123 H59 21.9564 -13.5966 -0.4751 H 1 UNK 0.0267
124 H60 20.5261 -11.1554 -1.3452 H 1 UNK 0.0320
125 H61 21.2129 -11.4849 0.2002 H 1 UNK 0.0320
126 H62 11.2513 -13.5546 -4.3452 H 1 UNK 0.0280
127 H63 12.8992 -14.1033 -4.5363 H 1 UNK 0.0280
128 H64 12.4144 -12.5528 -5.1800 H 1 UNK 0.0280
@<TRIPOS>BOND
1 1 2 ar
2 1 8 ar
3 2 48 ar
4 2 3 ar
5 3 5 ar
6 3 4 1
7 4 24 2
8 7 5 ar
9 6 25 1
10 6 35 1
11 8 7 ar
12 7 63 1
13 8 44 1
14 9 6 1
15 9 38 1
16 10 9 1
17 10 45 1
18 11 12 1
19 11 36 1
20 12 10 1
21 12 39 1
22 13 11 1
23 13 14 1
24 15 13 1
25 15 37 1
26 16 15 1
27 17 18 2
28 17 32 1
29 18 19 1
30 19 16 2
31 20 17 1
32 20 46 2
33 21 1 ar
34 22 21 ar
35 21 43 1
36 23 22 1
37 23 20 am
38 25 33 1
39 25 26 1
40 26 27 2
41 27 28 1
42 28 29 1
43 29 4 1
44 29 30 1
45 29 31 1
46 30 5 1
47 33 34 1
48 38 40 1
49 40 41 1
50 40 42 2
51 22 47 ar
52 47 48 ar
53 47 50 1
54 48 49 1
55 50 51 2
56 51 52 1
57 52 53 1
58 53 54 1
59 54 55 1
60 55 56 1
61 55 58 1
62 56 57 1
63 57 52 1
64 58 59 1
65 59 60 1
66 60 61 1
67 61 62 1
68 62 58 1
69 6 64 1
70 9 65 1
71 10 66 1
72 11 67 1
73 12 68 1
74 13 69 1
75 14 70 1
76 15 71 1
77 16 72 1
78 18 73 1
79 19 74 1
80 23 75 1
81 25 76 1
82 26 77 1
83 27 78 1
84 31 79 1
85 31 80 1
86 31 81 1
87 32 82 1
88 32 83 1
89 32 84 1
90 34 85 1
91 34 86 1
92 34 87 1
93 35 88 1
94 35 89 1
95 35 90 1
96 36 91 1
97 36 92 1
98 36 93 1
99 37 94 1
100 37 95 1
101 37 96 1
102 39 97 1
103 41 98 1
104 41 99 1
105 41 100 1
106 43 101 1
107 44 102 1
108 45 103 1
109 45 104 1
110 45 105 1
111 49 106 1
112 50 107 1
113 53 108 1
114 53 109 1
115 54 110 1
116 54 111 1
117 55 112 1
118 56 113 1
119 56 114 1
120 57 115 1
121 57 116 1
122 58 117 1
123 59 118 1
124 59 119 1
125 60 120 1
126 60 121 1
127 61 122 1
128 61 123 1
129 62 124 1
130 62 125 1
131 63 126 1
132 63 127 1
133 63 128 1
@<TRIPOS>MOLECULE
FDBD01048
26 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.6080 0.0129 -1.9613 O.2 1 UNK -0.2756
2 O1 2.8869 -0.7536 0.5572 O.2 1 UNK -0.2740
3 N -0.4043 0.0188 0.0618 N.am 1 UNK -0.2899
4 N1 1.3881 -2.0416 -0.6127 N.am 1 UNK -0.3278
5 C -0.6702 -0.3064 1.4430 C.3 1 UNK 0.0159
6 C1 0.9318 0.3256 -0.4010 C.3 1 UNK 0.1017
7 C2 -2.1787 -0.1961 1.5381 C.3 1 UNK -0.0289
8 C3 -2.6618 -0.5715 0.1423 C.3 1 UNK 0.0256
9 C4 -1.5260 -0.1295 -0.7505 C.2 1 UNK 0.2162
10 C5 1.4522 1.6489 0.1687 C.3 1 UNK -0.0286
11 C6 1.8419 -0.8530 -0.0815 C.2 1 UNK 0.2310
12 C7 0.5481 2.8456 -0.1041 C.3 1 UNK -0.0631
13 H 1.8980 -2.8714 -0.4692 H 1 UNK 0.1450
14 H1 0.5541 -2.0605 -1.1356 H 1 UNK 0.1450
15 H2 -0.1920 0.3894 2.1003 H 1 UNK 0.0465
16 H3 -0.3003 -1.2694 1.7270 H 1 UNK 0.0465
17 H4 0.9155 0.4691 -1.4612 H 1 UNK 0.0596
18 H5 -2.4726 0.8022 1.7871 H 1 UNK 0.0285
19 H6 -2.5913 -0.8234 2.3004 H 1 UNK 0.0285
20 H7 -3.5654 -0.0535 -0.1026 H 1 UNK 0.0359
21 H8 -2.8900 -1.6123 0.0445 H 1 UNK 0.0359
22 H9 2.4105 1.8468 -0.2642 H 1 UNK 0.0285
23 H10 1.4936 1.5309 1.2314 H 1 UNK 0.0285
24 H11 0.4753 3.0043 -1.1598 H 1 UNK 0.0230
25 H12 0.9603 3.7172 0.3600 H 1 UNK 0.0230
26 H13 -0.4259 2.6553 0.2960 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 9 2
2 2 11 2
3 3 5 1
4 3 6 1
5 3 9 am
6 4 11 am
7 5 7 1
8 6 10 1
9 6 11 1
10 7 8 1
11 8 9 1
12 10 12 1
13 4 13 1
14 4 14 1
15 5 15 1
16 5 16 1
17 6 17 1
18 7 18 1
19 7 19 1
20 8 20 1
21 8 21 1
22 10 22 1
23 10 23 1
24 12 24 1
25 12 25 1
26 12 26 1
@<TRIPOS>MOLECULE
FDBD01049
50 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.9271 -3.2972 1.0267 O.3 1 UNK -0.3889
2 O1 -2.3839 -2.5948 -1.3015 O.3 1 UNK -0.3889
3 O2 0.2115 1.6785 0.4226 O.3 1 UNK -0.4889
4 O3 2.5068 3.1983 0.9911 O.3 1 UNK -0.3831
5 N 3.0987 -0.0098 -0.7595 N.4 1 UNK 0.2327
6 C -1.7461 -2.1332 0.9846 C.3 1 UNK 0.0854
7 C1 -2.8998 -2.3680 0.0114 C.3 1 UNK 0.0853
8 C2 -0.9035 -0.9276 0.5658 C.3 1 UNK 0.0046
9 C3 -3.8362 -1.1575 -0.0098 C.3 1 UNK 0.0013
10 C4 -1.7388 0.2794 0.2228 C.ar 1 UNK 0.0001
11 C5 -3.1092 0.1672 -0.0793 C.ar 1 UNK -0.0381
12 C6 -1.1193 1.5367 0.1554 C.ar 1 UNK 0.1241
13 C7 3.6582 -1.2757 -0.3056 C.3 1 UNK -0.0203
14 C8 -3.8377 1.3213 -0.4076 C.ar 1 UNK -0.0580
15 C9 2.4669 2.2998 -0.1213 C.3 1 UNK 0.1285
16 C10 3.0417 0.9551 0.3302 C.3 1 UNK -0.0033
17 C11 1.0272 2.2038 -0.6213 C.3 1 UNK 0.1204
18 C12 -1.8528 2.6735 -0.1818 C.ar 1 UNK -0.0196
19 C13 -3.2120 2.5665 -0.4606 C.ar 1 UNK -0.0580
20 C14 3.7032 -2.2436 -1.4926 C.3 1 UNK -0.0193
21 C15 5.0751 -1.0224 0.2203 C.3 1 UNK -0.0193
22 C16 2.7771 -1.8505 0.8099 C.3 1 UNK -0.0193
23 H -1.4634 -4.0605 1.2925 H 1 UNK 0.2099
24 H1 -1.7905 -3.3620 -1.2877 H 1 UNK 0.2099
25 H2 3.4174 3.2678 1.3181 H 1 UNK 0.2102
26 H3 2.1555 -0.1696 -1.1135 H 1 UNK 0.2020
27 H4 3.6972 0.3653 -1.4953 H 1 UNK 0.2020
28 H5 -2.1537 -1.9322 1.9533 H 1 UNK 0.0622
29 H6 -3.4509 -3.2264 0.3343 H 1 UNK 0.0622
30 H7 -0.3241 -1.1972 -0.2924 H 1 UNK 0.0340
31 H8 -0.2835 -0.6641 1.3971 H 1 UNK 0.0340
32 H9 -4.4288 -1.1722 0.8810 H 1 UNK 0.0339
33 H10 -4.4319 -1.2362 -0.8951 H 1 UNK 0.0339
34 H11 -4.8466 1.2476 -0.6118 H 1 UNK 0.0620
35 H12 3.0607 2.6448 -0.9418 H 1 UNK 0.0681
36 H13 4.0317 1.1113 0.7049 H 1 UNK 0.0841
37 H14 2.3980 0.5592 1.0877 H 1 UNK 0.0841
38 H15 0.6766 3.1766 -0.8964 H 1 UNK 0.0725
39 H16 0.9817 1.5615 -1.4758 H 1 UNK 0.0725
40 H17 -1.3879 3.5939 -0.2246 H 1 UNK 0.0654
41 H18 -3.7565 3.4080 -0.7064 H 1 UNK 0.0619
42 H19 4.3201 -1.8330 -2.2644 H 1 UNK 0.0287
43 H20 2.7128 -2.3926 -1.8691 H 1 UNK 0.0287
44 H21 4.1081 -3.1811 -1.1732 H 1 UNK 0.0287
45 H22 5.6809 -0.6218 -0.5655 H 1 UNK 0.0287
46 H23 5.4984 -1.9435 0.5627 H 1 UNK 0.0287
47 H24 5.0353 -0.3251 1.0309 H 1 UNK 0.0287
48 H25 1.7910 -2.0234 0.4322 H 1 UNK 0.0287
49 H26 2.7312 -1.1554 1.6221 H 1 UNK 0.0287
50 H27 3.1943 -2.7738 1.1539 H 1 UNK 0.0287
@<TRIPOS>BOND
1 1 6 1
2 2 7 1
3 3 12 1
4 3 17 1
5 4 15 1
6 5 13 1
7 5 16 1
8 6 7 1
9 6 8 1
10 7 9 1
11 8 10 1
12 9 11 1
13 10 11 ar
14 10 12 ar
15 11 14 ar
16 12 18 ar
17 13 20 1
18 13 21 1
19 13 22 1
20 14 19 ar
21 15 16 1
22 15 17 1
23 18 19 ar
24 1 23 1
25 2 24 1
26 4 25 1
27 5 26 1
28 5 27 1
29 6 28 1
30 7 29 1
31 8 30 1
32 8 31 1
33 9 32 1
34 9 33 1
35 14 34 1
36 15 35 1
37 16 36 1
38 16 37 1
39 17 38 1
40 17 39 1
41 18 40 1
42 19 41 1
43 20 42 1
44 20 43 1
45 20 44 1
46 21 45 1
47 21 46 1
48 21 47 1
49 22 48 1
50 22 49 1
51 22 50 1
@<TRIPOS>MOLECULE
FDBD01050
62 64 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.6717 1.7820 -0.0134 O.2 1 UNK -0.2864
2 O1 2.6714 1.7825 0.0118 O.2 1 UNK -0.2864
3 O2 -2.7582 4.3322 -0.0141 O.3 1 UNK -0.5060
4 O3 2.7575 4.3326 0.0161 O.3 1 UNK -0.5060
5 O4 -9.3289 -3.8626 0.0368 O.3 1 UNK -0.3898
6 O5 9.3293 -3.8621 -0.0309 O.3 1 UNK -0.3898
7 N -2.8079 -0.8013 -0.0142 N.pl3 1 UNK -0.3382
8 N1 2.8079 -0.8013 0.0117 N.pl3 1 UNK -0.3382
9 N2 -5.7402 -3.0499 -0.0213 N.4 1 UNK 0.2297
10 N3 5.7404 -3.0497 0.0223 N.4 1 UNK 0.2297
11 C -0.6982 0.4966 -0.0048 C.ar 1 UNK 0.0558
12 C1 0.6983 0.4968 0.0012 C.ar 1 UNK 0.0558
13 C2 -1.3963 -0.7169 -0.0085 C.ar 1 UNK 0.0390
14 C3 1.3966 -0.7167 0.0038 C.ar 1 UNK 0.0390
15 C4 -0.6984 3.0428 -0.0032 C.ar 1 UNK 0.0780
16 C5 0.6981 3.0429 0.0033 C.ar 1 UNK 0.0780
17 C6 -1.4475 1.7697 -0.0072 C.2 1 UNK 0.1999
18 C7 1.4474 1.7699 0.0055 C.2 1 UNK 0.1999
19 C8 -0.6964 -1.9238 -0.0061 C.ar 1 UNK -0.0384
20 C9 0.6969 -1.9238 0.0001 C.ar 1 UNK -0.0384
21 C10 -3.5077 -2.0464 -0.0176 C.3 1 UNK 0.0492
22 C11 3.5079 -2.0463 0.0156 C.3 1 UNK 0.0492
23 C12 -1.3967 4.2563 -0.0057 C.ar 1 UNK 0.1286
24 C13 1.3962 4.2565 0.0078 C.ar 1 UNK 0.1286
25 C14 -5.0090 -1.7894 0.0096 C.3 1 UNK -0.0178
26 C15 5.0092 -1.7892 -0.0092 C.3 1 UNK -0.0178
27 C16 -0.6970 5.4632 -0.0015 C.ar 1 UNK -0.0160
28 C17 0.6964 5.4634 0.0053 C.ar 1 UNK -0.0160
29 C18 -7.1777 -2.8177 -0.0064 C.3 1 UNK -0.0099
30 C19 7.1779 -2.8174 0.0096 C.3 1 UNK -0.0099
31 C20 -7.9343 -4.1364 0.0052 C.3 1 UNK 0.0840
32 C21 7.9347 -4.1361 -0.0013 C.3 1 UNK 0.0840
33 H -3.2711 3.5481 -0.0172 H 1 UNK 0.2922
34 H1 3.2706 3.5485 0.0181 H 1 UNK 0.2922
35 H2 -9.8223 -4.6977 0.0445 H 1 UNK 0.2096
36 H3 9.8228 -4.6972 -0.0381 H 1 UNK 0.2096
37 H4 -3.3302 0.0332 -0.0159 H 1 UNK 0.1463
38 H5 3.3302 0.0332 0.0146 H 1 UNK 0.1463
39 H6 -5.4832 -3.6051 0.7949 H 1 UNK 0.2015
40 H7 -5.4992 -3.5453 -0.8797 H 1 UNK 0.2015
41 H8 5.4846 -3.6046 -0.7945 H 1 UNK 0.2015
42 H9 5.4981 -3.5455 0.8801 H 1 UNK 0.2015
43 H10 -1.2115 -2.8180 -0.0089 H 1 UNK 0.0637
44 H11 1.2121 -2.8180 0.0020 H 1 UNK 0.0637
45 H12 -3.2280 -2.6143 0.8450 H 1 UNK 0.0514
46 H13 -3.2568 -2.5924 -0.9030 H 1 UNK 0.0514
47 H14 3.2296 -2.6139 -0.8477 H 1 UNK 0.0514
48 H15 3.2558 -2.5927 0.9004 H 1 UNK 0.0514
49 H16 -5.2597 -1.2581 0.9039 H 1 UNK 0.0829
50 H17 -5.2780 -1.2106 -0.8492 H 1 UNK 0.0829
51 H18 5.2613 -1.2575 -0.9029 H 1 UNK 0.0829
52 H19 5.2768 -1.2107 0.8503 H 1 UNK 0.0829
53 H20 -1.2123 6.3574 -0.0034 H 1 UNK 0.0655
54 H21 1.2115 6.3577 0.0085 H 1 UNK 0.0655
55 H22 -7.4530 -2.2623 -0.8786 H 1 UNK 0.0836
56 H23 -7.4287 -2.2690 0.8772 H 1 UNK 0.0836
57 H24 7.4518 -2.2623 0.8824 H 1 UNK 0.0836
58 H25 7.4301 -2.2684 -0.8735 H 1 UNK 0.0836
59 H26 -7.6971 -4.6951 -0.8760 H 1 UNK 0.0610
60 H27 -7.6559 -4.7084 0.8656 H 1 UNK 0.0610
61 H28 7.6964 -4.6951 0.8794 H 1 UNK 0.0610
62 H29 7.6576 -4.7079 -0.8622 H 1 UNK 0.0610
@<TRIPOS>BOND
1 1 17 2
2 2 18 2
3 3 23 1
4 4 24 1
5 5 31 1
6 6 32 1
7 7 13 1
8 7 21 1
9 8 14 1
10 8 22 1
11 9 25 1
12 9 29 1
13 10 26 1
14 10 30 1
15 11 12 ar
16 11 13 ar
17 11 17 1
18 12 14 ar
19 12 18 1
20 13 19 ar
21 14 20 ar
22 15 16 ar
23 15 17 1
24 15 23 ar
25 16 18 1
26 16 24 ar
27 19 20 ar
28 21 25 1
29 22 26 1
30 23 27 ar
31 24 28 ar
32 27 28 ar
33 29 31 1
34 30 32 1
35 3 33 1
36 4 34 1
37 5 35 1
38 6 36 1
39 7 37 1
40 8 38 1
41 9 39 1
42 9 40 1
43 10 41 1
44 10 42 1
45 19 43 1
46 20 44 1
47 21 45 1
48 21 46 1
49 22 47 1
50 22 48 1
51 25 49 1
52 25 50 1
53 26 51 1
54 26 52 1
55 27 53 1
56 28 54 1
57 29 55 1
58 29 56 1
59 30 57 1
60 30 58 1
61 31 59 1
62 31 60 1
63 32 61 1
64 32 62 1
@<TRIPOS>MOLECULE
FDBD01051
37 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -5.7272 -0.8101 0.3800 F 1 UNK -0.2055
2 O -2.4026 2.4685 -1.1280 O.2 1 UNK -0.2697
3 O1 4.2769 -0.5993 -0.0985 O.3 1 UNK -0.4603
4 O2 3.3604 1.2760 0.8720 O.2 1 UNK -0.2431
5 N -0.1915 -0.8919 -0.1417 N.4 1 UNK -0.1438
6 N1 -0.4710 2.0975 0.0939 N.am 1 UNK -0.2902
7 N2 1.8624 -1.6872 -0.5484 N.4 1 UNK -0.2973
8 C 0.7021 0.0517 0.3185 C.3 1 UNK 0.2389
9 C1 0.2773 1.2748 1.0277 C.3 1 UNK 0.1022
10 C2 -1.6044 -0.8208 -0.0604 C.3 1 UNK 0.2270
11 C3 -2.3040 0.4039 -0.0578 C.3 1 UNK 0.1111
12 C4 1.9504 -0.4535 0.0317 C.3 1 UNK 0.1980
13 C5 -1.7263 1.7397 -0.3990 C.2 1 UNK 0.2533
14 C6 0.5732 -1.9354 -0.6165 C.3 1 UNK 0.2520
15 C7 -2.3191 -2.0274 0.0457 C.3 1 UNK 0.0137
16 C8 0.1362 3.3646 -0.2941 C.3 1 UNK 0.0040
17 C9 -3.7029 0.3852 0.0966 C.3 1 UNK -0.0080
18 C10 -3.7059 -2.0218 0.1969 C.3 1 UNK -0.0202
19 C11 3.2102 0.1666 0.3143 C.2 1 UNK 0.3621
20 C12 -4.3960 -0.8170 0.2332 C.3 1 UNK 0.1245
21 C13 5.5936 -0.0858 0.1301 C.3 1 UNK 0.0900
22 C14 6.6082 -1.0784 -0.3962 C.3 1 UNK -0.0306
23 H 2.6017 -2.2635 -0.8492 H 1 UNK 0.1713
24 H1 -0.3425 1.0151 1.8604 H 1 UNK 0.0575
25 H2 1.1301 1.8082 1.3926 H 1 UNK 0.0575
26 H3 0.1776 -2.8145 -0.9848 H 1 UNK 0.1603
27 H4 -1.8126 -2.9259 0.0114 H 1 UNK 0.0684
28 H5 1.0904 3.4628 0.1800 H 1 UNK 0.0429
29 H6 -0.4976 4.1715 0.0093 H 1 UNK 0.0429
30 H7 0.2615 3.3895 -1.3564 H 1 UNK 0.0429
31 H8 -4.2241 1.2758 0.1089 H 1 UNK 0.0656
32 H9 -4.2192 -2.9131 0.2818 H 1 UNK 0.0648
33 H10 5.7448 0.0595 1.1794 H 1 UNK 0.0695
34 H11 5.7089 0.8507 -0.3744 H 1 UNK 0.0695
35 H12 6.4891 -2.0130 0.1110 H 1 UNK 0.0262
36 H13 7.5957 -0.7034 -0.2257 H 1 UNK 0.0262
37 H14 6.4569 -1.2204 -1.4459 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 20 1
2 2 13 2
3 3 19 1
4 3 21 1
5 4 19 2
6 5 8 1
7 5 10 1
8 5 14 1
9 6 9 1
10 6 13 am
11 6 16 1
12 7 12 1
13 7 14 1
14 8 9 1
15 8 12 1
16 10 11 1
17 10 15 1
18 11 13 1
19 11 17 1
20 12 19 1
21 15 18 1
22 17 20 1
23 18 20 1
24 21 22 1
25 7 23 1
26 9 24 1
27 9 25 1
28 14 26 1
29 15 27 1
30 16 28 1
31 16 29 1
32 16 30 1
33 17 31 1
34 18 32 1
35 21 33 1
36 21 34 1
37 22 35 1
38 22 36 1
39 22 37 1
@<TRIPOS>MOLECULE
FDBD01052
31 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 5.4639 0.8671 0.1850 Cl 1 UNK -0.1237
2 O 0.7531 1.8292 -0.2064 O.2 1 UNK -0.2508
3 O1 2.3266 -2.4947 -0.2491 O.2 1 UNK -0.1256
4 N -0.6674 0.0797 0.2488 N.am 1 UNK -0.2950
5 N1 1.6090 -0.3242 -0.2464 N.am 1 UNK -0.1401
6 N2 1.3345 -1.7795 -0.0728 N.2 1 UNK 0.0527
7 C -1.8287 0.9156 0.4569 C.3 1 UNK 0.0246
8 C1 -2.5621 1.1780 -0.8627 C.3 1 UNK -0.0345
9 C2 -2.7677 0.3041 1.5022 C.3 1 UNK -0.0345
10 C3 -3.2935 -0.0601 -1.3815 C.3 1 UNK -0.0514
11 C4 -3.4987 -0.9327 0.9795 C.3 1 UNK -0.0514
12 C5 -4.2298 -0.6438 -0.3279 C.3 1 UNK -0.0529
13 C6 0.5778 0.6132 -0.0778 C.2 1 UNK 0.3244
14 C7 2.9637 0.0913 -0.5875 C.3 1 UNK 0.0557
15 C8 3.8193 0.3568 0.6397 C.3 1 UNK 0.0405
16 H -0.7592 -0.8962 0.3407 H 1 UNK 0.1506
17 H1 -1.4916 1.8582 0.8347 H 1 UNK 0.0499
18 H2 -1.8478 1.4874 -1.5968 H 1 UNK 0.0283
19 H3 -3.2945 1.9369 -0.6825 H 1 UNK 0.0283
20 H4 -3.4934 1.0385 1.7832 H 1 UNK 0.0283
21 H5 -2.1715 0.0009 2.3374 H 1 UNK 0.0283
22 H6 -2.5713 -0.8015 -1.6528 H 1 UNK 0.0266
23 H7 -3.8815 0.2292 -2.2274 H 1 UNK 0.0266
24 H8 -4.2107 -1.2505 1.7123 H 1 UNK 0.0266
25 H9 -2.7727 -1.6967 0.7946 H 1 UNK 0.0266
26 H10 -4.6460 -1.5561 -0.7012 H 1 UNK 0.0265
27 H11 -4.9971 0.0749 -0.1290 H 1 UNK 0.0265
28 H12 2.9111 0.9878 -1.1692 H 1 UNK 0.0498
29 H13 3.4199 -0.7073 -1.1343 H 1 UNK 0.0498
30 H14 3.3631 1.1300 1.2219 H 1 UNK 0.0446
31 H15 3.8911 -0.5498 1.2035 H 1 UNK 0.0446
@<TRIPOS>BOND
1 1 15 1
2 2 13 2
3 3 6 2
4 4 7 1
5 4 13 am
6 5 6 1
7 5 13 am
8 5 14 1
9 7 8 1
10 7 9 1
11 8 10 1
12 9 11 1
13 10 12 1
14 11 12 1
15 14 15 1
16 4 16 1
17 7 17 1
18 8 18 1
19 8 19 1
20 9 20 1
21 9 21 1
22 10 22 1
23 10 23 1
24 11 24 1
25 11 25 1
26 12 26 1
27 12 27 1
28 14 28 1
29 14 29 1
30 15 30 1
31 15 31 1
@<TRIPOS>MOLECULE
FDBD01053
42 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 1.2518 -4.4075 -0.0183 F 1 UNK -0.1659
2 F1 -0.1077 -3.7789 -1.5870 F 1 UNK -0.1659
3 F2 1.7803 -2.7372 -1.3064 F 1 UNK -0.1659
4 O 0.3252 1.9310 0.4754 O.2 1 UNK -0.3933
5 O1 6.7130 0.8300 -0.1649 O.co2 1 UNK -0.5498
6 O2 4.9594 0.2705 -1.4934 O.co2 1 UNK -0.5498
7 N -1.0180 2.0721 0.1014 N.2 1 UNK -0.0839
8 N1 -4.9963 2.1266 -1.0428 N.ar 1 UNK -0.2626
9 C 2.4299 3.0855 0.7103 C.3 1 UNK -0.0158
10 C1 3.1822 2.0473 -0.1318 C.3 1 UNK -0.0448
11 C2 0.9617 3.1904 0.3141 C.3 1 UNK 0.1179
12 C3 4.6626 1.9554 0.2412 C.3 1 UNK -0.0131
13 C4 -1.0758 -0.2967 0.7294 C.ar 1 UNK 0.0047
14 C5 -1.6807 0.9575 0.2192 C.2 1 UNK 0.1183
15 C6 -0.4811 -1.1653 -0.1641 C.ar 1 UNK -0.0408
16 C7 0.0880 -2.3444 0.3169 C.ar 1 UNK 0.0554
17 C8 -3.1213 0.9370 -0.1869 C.ar 1 UNK 0.0222
18 C9 -1.1250 -0.5588 2.0841 C.ar 1 UNK -0.0524
19 C10 5.4240 0.9389 -0.5806 C.2 1 UNK 0.0418
20 C11 0.0504 -2.6308 1.6814 C.ar 1 UNK -0.0501
21 C12 -0.5560 -1.7380 2.5650 C.ar 1 UNK -0.0606
22 C13 0.7377 -3.2985 -0.6278 C.3 1 UNK 0.4174
23 C14 -3.8342 -0.2255 -0.0780 C.ar 1 UNK -0.0496
24 C15 -3.7009 2.0769 -0.6592 C.ar 1 UNK 0.0368
25 C16 -5.1703 -0.2140 -0.4630 C.ar 1 UNK -0.0430
26 C17 -5.6991 0.9768 -0.9343 C.ar 1 UNK 0.0276
27 H 2.8929 4.0406 0.5748 H 1 UNK 0.0299
28 H1 2.4737 2.7743 1.7331 H 1 UNK 0.0299
29 H2 3.1042 2.3200 -1.1635 H 1 UNK 0.0270
30 H3 2.7387 1.0918 0.0560 H 1 UNK 0.0270
31 H4 0.4776 3.9145 0.9355 H 1 UNK 0.0723
32 H5 0.8945 3.4898 -0.7109 H 1 UNK 0.0723
33 H6 4.7366 1.6822 1.2731 H 1 UNK 0.0325
34 H7 5.0990 2.9126 0.0456 H 1 UNK 0.0325
35 H8 -0.4580 -0.9455 -1.1722 H 1 UNK 0.0630
36 H9 -1.5757 0.1073 2.7307 H 1 UNK 0.0624
37 H10 0.4713 -3.5033 2.0373 H 1 UNK 0.0623
38 H11 -0.5837 -1.9499 3.5746 H 1 UNK 0.0618
39 H12 -3.3927 -1.0869 0.2799 H 1 UNK 0.0625
40 H13 -3.1296 2.9337 -0.7264 H 1 UNK 0.0836
41 H14 -5.7498 -1.0656 -0.3997 H 1 UNK 0.0633
42 H15 -6.6907 0.9867 -1.2202 H 1 UNK 0.0829
@<TRIPOS>BOND
1 1 22 1
2 2 22 1
3 3 22 1
4 4 7 1
5 4 11 1
6 5 19 ar
7 6 19 ar
8 7 14 2
9 8 24 ar
10 8 26 ar
11 9 10 1
12 9 11 1
13 10 12 1
14 12 19 1
15 13 14 1
16 13 15 ar
17 13 18 ar
18 14 17 1
19 15 16 ar
20 16 20 ar
21 16 22 1
22 17 23 ar
23 17 24 ar
24 18 21 ar
25 20 21 ar
26 23 25 ar
27 25 26 ar
28 9 27 1
29 9 28 1
30 10 29 1
31 10 30 1
32 11 31 1
33 11 32 1
34 12 33 1
35 12 34 1
36 15 35 1
37 18 36 1
38 20 37 1
39 21 38 1
40 23 39 1
41 24 40 1
42 25 41 1
43 26 42 1
@<TRIPOS>MOLECULE
FDBD01054
61 64 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 0.5941 -2.1391 0.7648 F 1 UNK -0.2335
2 F1 2.1389 2.2568 0.0477 F 1 UNK -0.2335
3 O -2.9128 2.5862 -0.4114 O.2 1 UNK -0.2958
4 O1 -5.2757 1.7831 -1.0969 O.co2 1 UNK -0.5489
5 O2 -6.0706 0.1645 0.3099 O.co2 1 UNK -0.5489
6 N -2.1301 -1.3323 0.3944 N.4 1 UNK 0.2432
7 N1 2.6677 -0.3892 0.5916 N.4 1 UNK 0.2497
8 N2 5.2214 0.0533 -0.5669 N.4 1 UNK 0.2384
9 N3 -0.3740 3.2088 -0.3335 N.4 1 UNK 0.2236
10 C -1.9668 -2.7739 0.6828 C.3 1 UNK -0.0201
11 C1 -1.0586 -3.6208 -0.1453 C.3 1 UNK -0.0046
12 C2 -2.5455 -3.8064 -0.2266 C.3 1 UNK -0.0046
13 C3 -1.0246 -0.4384 0.3114 C.3 1 UNK 0.0318
14 C4 4.2037 -0.7358 -1.2783 C.3 1 UNK 0.0158
15 C5 4.6120 1.0683 0.3067 C.3 1 UNK 0.0158
16 C6 3.2424 -1.4157 -0.2848 C.3 1 UNK 0.0125
17 C7 3.6675 0.3987 1.3161 C.3 1 UNK 0.0125
18 C8 1.3623 0.0504 0.4066 C.3 1 UNK 0.0539
19 C9 -3.4111 -0.8524 0.2018 C.3 1 UNK -0.0163
20 C10 -1.2532 0.9267 0.0333 C.3 1 UNK 0.1091
21 C11 0.3031 -0.8572 0.4961 C.3 1 UNK 0.1887
22 C12 -0.1913 1.8351 -0.0560 C.3 1 UNK 0.0280
23 C13 -3.7372 0.4181 -0.0659 C.3 1 UNK 0.0973
24 C14 1.1155 1.3924 0.1314 C.3 1 UNK 0.1885
25 C15 -2.6423 1.4164 -0.1693 C.2 1 UNK 0.1609
26 C16 4.9011 -1.7783 -2.1492 C.3 1 UNK -0.0167
27 C17 5.7171 1.8337 1.0305 C.3 1 UNK -0.0167
28 C18 -5.1532 0.7469 -0.2407 C.2 1 UNK 0.0571
29 H -1.1125 -1.3450 0.4629 H 1 UNK 0.2041
30 H1 2.2270 -0.8932 1.3611 H 1 UNK 0.2043
31 H2 5.8154 0.5206 -1.2518 H 1 UNK 0.2023
32 H3 5.7655 -0.5824 0.0164 H 1 UNK 0.2023
33 H4 -1.3687 3.4030 -0.4488 H 1 UNK 0.1998
34 H5 0.1214 3.4512 -1.1915 H 1 UNK 0.1998
35 H6 -0.0066 3.7636 0.4395 H 1 UNK 0.1998
36 H7 -2.0516 -2.5553 1.7268 H 1 UNK 0.0851
37 H8 -0.4504 -4.3678 0.3205 H 1 UNK 0.0322
38 H9 -0.2793 -3.4285 -0.8528 H 1 UNK 0.0322
39 H10 -3.0750 -3.5081 -1.1072 H 1 UNK 0.0322
40 H11 -3.2135 -4.6335 -0.1060 H 1 UNK 0.0322
41 H12 -1.2067 -1.4770 0.4933 H 1 UNK 0.0891
42 H13 3.6224 -0.0844 -1.8969 H 1 UNK 0.0901
43 H14 4.0385 1.7529 -0.2826 H 1 UNK 0.0901
44 H15 2.4598 -1.9097 -0.8219 H 1 UNK 0.0871
45 H16 3.7732 -2.1381 0.2994 H 1 UNK 0.0871
46 H17 4.2302 -0.2433 1.9611 H 1 UNK 0.0871
47 H18 3.1783 1.1483 1.9023 H 1 UNK 0.0871
48 H19 0.3670 0.4199 0.5399 H 1 UNK 0.0913
49 H20 -3.9415 -1.0967 1.0984 H 1 UNK 0.0825
50 H21 -3.6390 -1.3050 -0.7406 H 1 UNK 0.0825
51 H22 -0.4273 0.2706 0.2130 H 1 UNK 0.0492
52 H23 -0.7178 -0.5824 0.3316 H 1 UNK 0.0768
53 H24 -1.2547 1.7241 -0.0980 H 1 UNK 0.0890
54 H25 -4.0015 1.4329 -0.2784 H 1 UNK 0.0491
55 H26 0.5972 2.2751 -0.1802 H 1 UNK 0.0768
56 H27 5.4822 -2.4293 -1.5300 H 1 UNK 0.0286
57 H28 5.5426 -1.2861 -2.8500 H 1 UNK 0.0286
58 H29 4.1672 -2.3500 -2.6779 H 1 UNK 0.0286
59 H30 6.2939 1.1534 1.6215 H 1 UNK 0.0286
60 H31 5.2800 2.5757 1.6655 H 1 UNK 0.0286
61 H32 6.3519 2.3084 0.3117 H 1 UNK 0.0286
@<TRIPOS>BOND
1 1 21 1
2 2 24 1
3 3 25 2
4 4 28 ar
5 5 28 ar
6 6 10 1
7 6 13 1
8 6 19 1
9 7 16 1
10 7 17 1
11 7 18 1
12 8 14 1
13 8 15 1
14 9 22 1
15 10 11 1
16 10 12 1
17 11 12 1
18 13 20 1
19 13 21 1
20 14 16 1
21 14 26 1
22 15 17 1
23 15 27 1
24 18 21 1
25 18 24 1
26 19 23 1
27 20 22 1
28 20 25 1
29 22 24 1
30 23 25 1
31 23 28 1
32 6 29 1
33 7 30 1
34 8 31 1
35 8 32 1
36 9 33 1
37 9 34 1
38 9 35 1
39 10 36 1
40 11 37 1
41 11 38 1
42 12 39 1
43 12 40 1
44 13 41 1
45 14 42 1
46 15 43 1
47 16 44 1
48 16 45 1
49 17 46 1
50 17 47 1
51 18 48 1
52 19 49 1
53 19 50 1
54 20 51 1
55 21 52 1
56 22 53 1
57 23 54 1
58 24 55 1
59 26 56 1
60 26 57 1
61 26 58 1
62 27 59 1
63 27 60 1
64 27 61 1
@<TRIPOS>MOLECULE
FDBD01055
42 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.1856 0.7939 -0.7890 O.3 1 UNK -0.5068
2 N -3.0534 1.1880 1.0369 N.4 1 UNK 0.2216
3 C -0.6139 1.2470 0.3279 C.3 1 UNK 0.0362
4 C1 -1.7366 0.5547 1.1685 C.3 1 UNK -0.0116
5 C2 -1.8011 -0.9809 1.0612 C.3 1 UNK 0.0067
6 C3 -1.0465 1.6496 -1.1215 C.3 1 UNK -0.0384
7 C4 -0.4464 -1.5753 1.4561 C.3 1 UNK -0.0194
8 C5 0.6858 0.4162 0.3191 C.ar 1 UNK -0.0295
9 C6 -2.4129 -1.6023 -0.2074 C.3 1 UNK -0.0448
10 C7 0.7406 -0.8975 0.8274 C.ar 1 UNK -0.0428
11 C8 -1.6934 0.6361 -2.0706 C.3 1 UNK -0.0521
12 C9 -0.2979 2.5953 1.0596 C.3 1 UNK -0.0504
13 C10 -1.5381 -1.8679 -1.4327 C.3 1 UNK -0.0526
14 C11 -0.9718 -0.6916 -2.2260 C.3 1 UNK -0.0530
15 C12 1.8714 0.9585 -0.2250 C.ar 1 UNK -0.0160
16 C13 1.9549 -1.6104 0.8045 C.ar 1 UNK -0.0548
17 C14 3.0655 0.2362 -0.2532 C.ar 1 UNK 0.1172
18 C15 3.1081 -1.0496 0.2644 C.ar 1 UNK -0.0199
19 H 4.1552 1.6628 -1.1383 H 1 UNK 0.2921
20 H1 -2.9533 2.2001 1.1152 H 1 UNK 0.1997
21 H2 -3.6691 0.8491 1.7761 H 1 UNK 0.1997
22 H3 -3.4533 0.9552 0.1279 H 1 UNK 0.1997
23 H4 -1.4167 0.7314 2.1742 H 1 UNK 0.0861
24 H5 -2.5521 -1.2716 1.7658 H 1 UNK 0.0359
25 H6 -0.1647 2.0042 -1.6129 H 1 UNK 0.0276
26 H7 -1.8438 2.3402 -0.9418 H 1 UNK 0.0276
27 H8 -0.4359 -2.6049 1.1652 H 1 UNK 0.0318
28 H9 -0.3505 -1.4375 2.5128 H 1 UNK 0.0318
29 H10 -3.1962 -0.9460 -0.5247 H 1 UNK 0.0270
30 H11 -2.6899 -2.5853 0.1120 H 1 UNK 0.0270
31 H12 -1.7564 1.0887 -3.0381 H 1 UNK 0.0266
32 H13 -2.6406 0.3981 -1.6335 H 1 UNK 0.0266
33 H14 -1.1790 3.2018 1.0860 H 1 UNK 0.0240
34 H15 0.4763 3.1137 0.5335 H 1 UNK 0.0240
35 H16 0.0249 2.3915 2.0592 H 1 UNK 0.0240
36 H17 -2.1253 -2.4478 -2.1137 H 1 UNK 0.0265
37 H18 -0.6673 -2.3342 -1.0215 H 1 UNK 0.0265
38 H19 0.0428 -0.5490 -1.9176 H 1 UNK 0.0265
39 H20 -1.0878 -0.9600 -3.2553 H 1 UNK 0.0265
40 H21 1.8542 1.9149 -0.6123 H 1 UNK 0.0657
41 H22 1.9900 -2.5650 1.1950 H 1 UNK 0.0622
42 H23 3.9891 -1.5869 0.2491 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 17 1
2 2 4 1
3 3 4 1
4 3 6 1
5 3 8 1
6 3 12 1
7 4 5 1
8 5 7 1
9 5 9 1
10 6 11 1
11 7 10 1
12 8 10 ar
13 8 15 ar
14 9 13 1
15 10 16 ar
16 11 14 1
17 13 14 1
18 15 17 ar
19 16 18 ar
20 17 18 ar
21 1 19 1
22 2 20 1
23 2 21 1
24 2 22 1
25 4 23 1
26 5 24 1
27 6 25 1
28 6 26 1
29 7 27 1
30 7 28 1
31 9 29 1
32 9 30 1
33 11 31 1
34 11 32 1
35 12 33 1
36 12 34 1
37 12 35 1
38 13 36 1
39 13 37 1
40 14 38 1
41 14 39 1
42 15 40 1
43 16 41 1
44 18 42 1
@<TRIPOS>MOLECULE
FDBD01056
47 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.2566 1.4509 0.4233 O.3 1 UNK -0.4889
2 O1 2.5108 3.0190 1.0249 O.3 1 UNK -0.3831
3 O2 -4.8500 -1.5767 -0.4255 O.2 1 UNK -0.2920
4 N 3.1921 -0.1559 -0.7535 N.4 1 UNK 0.2327
5 C 3.7781 -1.4128 -0.3081 C.3 1 UNK -0.0203
6 C1 -0.8166 -1.1884 0.5337 C.3 1 UNK -0.0232
7 C2 -1.6603 0.0105 0.1938 C.ar 1 UNK 0.0047
8 C3 3.1039 0.7959 0.3455 C.3 1 UNK -0.0033
9 C4 -1.6628 -2.2994 1.1413 C.3 1 UNK -0.0419
10 C5 2.5007 2.1312 -0.0967 C.3 1 UNK 0.1285
11 C6 -2.8165 -2.6591 0.2196 C.3 1 UNK 0.0108
12 C7 -3.0223 -0.1164 -0.1205 C.ar 1 UNK 0.0240
13 C8 3.8550 -2.3671 -1.5046 C.3 1 UNK -0.0193
14 C9 5.1845 -1.1315 0.2313 C.3 1 UNK -0.0193
15 C10 2.9025 -2.0199 0.7945 C.3 1 UNK -0.0193
16 C11 -1.0682 1.2804 0.1448 C.ar 1 UNK 0.1244
17 C12 1.0675 2.0063 -0.6088 C.3 1 UNK 0.1204
18 C13 -3.6685 -1.4544 -0.1146 C.2 1 UNK 0.1635
19 C14 -3.7810 1.0124 -0.4521 C.ar 1 UNK -0.0508
20 C15 -1.8254 2.4044 -0.1866 C.ar 1 UNK -0.0196
21 C16 -3.1800 2.2705 -0.4817 C.ar 1 UNK -0.0576
22 H 3.4170 3.1067 1.3597 H 1 UNK 0.2102
23 H1 2.2557 -0.3343 -1.1165 H 1 UNK 0.2020
24 H2 3.7871 0.2409 -1.4808 H 1 UNK 0.2020
25 H3 -0.0639 -0.8981 1.2366 H 1 UNK 0.0315
26 H4 -0.3690 -1.5554 -0.3663 H 1 UNK 0.0315
27 H5 4.0870 0.9717 0.7295 H 1 UNK 0.0841
28 H6 2.4641 0.3769 1.0939 H 1 UNK 0.0841
29 H7 -2.0535 -1.9696 2.0813 H 1 UNK 0.0273
30 H8 -1.0485 -3.1647 1.2784 H 1 UNK 0.0273
31 H9 3.0924 2.4986 -0.9090 H 1 UNK 0.0681
32 H10 -3.4285 -3.3926 0.7016 H 1 UNK 0.0345
33 H11 -2.4060 -3.0383 -0.6929 H 1 UNK 0.0345
34 H12 4.4678 -1.9341 -2.2674 H 1 UNK 0.0287
35 H13 2.8712 -2.5356 -1.8903 H 1 UNK 0.0287
36 H14 4.2796 -3.2980 -1.1916 H 1 UNK 0.0287
37 H15 5.7865 -0.7085 -0.5456 H 1 UNK 0.0287
38 H16 5.6270 -2.0458 0.5675 H 1 UNK 0.0287
39 H17 5.1221 -0.4438 1.0486 H 1 UNK 0.0287
40 H18 1.9237 -2.2121 0.4073 H 1 UNK 0.0287
41 H19 2.8339 -1.3346 1.6134 H 1 UNK 0.0287
42 H20 3.3389 -2.9366 1.1322 H 1 UNK 0.0287
43 H21 0.6960 2.9733 -0.8766 H 1 UNK 0.0725
44 H22 1.0437 1.3720 -1.4702 H 1 UNK 0.0725
45 H23 -4.7839 0.9137 -0.6744 H 1 UNK 0.0625
46 H24 -1.3815 3.3357 -0.2131 H 1 UNK 0.0654
47 H25 -3.7397 3.1034 -0.7226 H 1 UNK 0.0619
@<TRIPOS>BOND
1 1 16 1
2 1 17 1
3 2 10 1
4 3 18 2
5 4 5 1
6 4 8 1
7 5 13 1
8 5 14 1
9 5 15 1
10 6 7 1
11 6 9 1
12 7 12 ar
13 7 16 ar
14 8 10 1
15 9 11 1
16 10 17 1
17 11 18 1
18 12 18 1
19 12 19 ar
20 16 20 ar
21 19 21 ar
22 20 21 ar
23 2 22 1
24 4 23 1
25 4 24 1
26 6 25 1
27 6 26 1
28 8 27 1
29 8 28 1
30 9 29 1
31 9 30 1
32 10 31 1
33 11 32 1
34 11 33 1
35 13 34 1
36 13 35 1
37 13 36 1
38 14 37 1
39 14 38 1
40 14 39 1
41 15 40 1
42 15 41 1
43 15 42 1
44 17 43 1
45 17 44 1
46 19 45 1
47 20 46 1
48 21 47 1
@<TRIPOS>MOLECULE
FDBD01057
122 124 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 7.1345 -11.5554 0.3469 C.3 1 UNK 0.1909
2 C1 3.7765 -12.3490 -0.5400 C.3 1 UNK 0.0793
3 C2 2.4533 -11.5527 1.4633 C.2 1 UNK 0.3128
4 C3 1.1474 -8.1950 0.9162 C.3 1 UNK 0.1262
5 C4 3.6970 -12.2630 1.0017 C.3 1 UNK 0.0801
6 C5 8.2914 -12.4805 -0.0871 C.3 1 UNK 0.1482
7 C6 5.3108 -10.3178 -0.5335 C.3 1 UNK 0.0953
8 C7 4.0362 -10.9499 -1.1408 C.3 1 UNK 0.0124
9 C8 2.5980 -6.0112 0.9733 C.3 1 UNK 0.0437
10 O 2.2987 -10.3244 0.9579 O.3 1 UNK -0.4581
11 C9 2.3271 -7.4178 1.5576 C.3 1 UNK 0.0963
12 C10 2.9266 -5.9658 -0.4988 C.2 1 UNK 0.1416
13 O1 6.4612 -11.1184 -0.8431 O.3 1 UNK -0.3421
14 C11 5.6295 -16.5130 -1.1313 C.3 1 UNK 0.0991
15 C12 9.1006 -12.9248 1.1473 C.3 1 UNK 0.0124
16 C13 5.5278 -8.8415 -0.9425 C.3 1 UNK 0.0934
17 C14 4.3389 -14.3881 -1.6086 C.3 1 UNK 0.1627
18 C15 5.5655 -15.2423 -1.9990 C.3 1 UNK 0.0298
19 O2 7.6539 -10.4184 1.0558 O.3 1 UNK -0.3454
20 O3 3.4451 -15.0987 -0.7326 O.3 1 UNK -0.3456
21 C16 1.1193 -9.6529 1.4302 C.3 1 UNK 0.1335
22 C17 4.3223 -17.3077 -1.3606 C.3 1 UNK 0.1098
23 O4 4.8393 -13.2270 -0.9344 O.3 1 UNK -0.3468
24 C18 3.0906 -16.3796 -1.2710 C.3 1 UNK 0.0874
25 C19 4.2241 -6.5827 -0.9532 C.3 1 UNK 0.0177
26 C20 4.1612 -8.1205 -0.8607 C.3 1 UNK -0.0123
27 C21 9.5638 -11.6778 1.9271 C.3 1 UNK 0.0190
28 N 10.2382 -13.7695 0.7425 N.4 1 UNK 0.2351
29 O5 1.6671 -12.0717 2.2413 O.2 1 UNK -0.2504
30 C22 8.3351 -10.8079 2.2578 C.3 1 UNK 0.0642
31 O6 2.1735 -5.4256 -1.2936 O.2 1 UNK -0.2967
32 O7 -0.0682 -7.5377 1.2854 O.3 1 UNK -0.3826
33 O8 7.7768 -13.6313 -0.7638 O.3 1 UNK -0.3813
34 O9 3.5323 -8.1712 1.7205 O.3 1 UNK -0.3881
35 O10 5.7574 -16.1125 0.2426 O.3 1 UNK -0.3740
36 O11 6.4865 -8.3090 -0.0118 O.3 1 UNK -0.3743
37 O12 4.3290 -17.9284 -2.6495 O.3 1 UNK -0.3864
38 C23 1.2322 -8.2251 -0.6233 C.3 1 UNK -0.0301
39 C24 3.8184 -13.6577 1.6484 C.3 1 UNK -0.0499
40 C25 4.1283 -11.0428 -2.6762 C.3 1 UNK -0.0576
41 C26 1.4340 -5.0640 1.3256 C.3 1 UNK -0.0532
42 C27 6.8547 -17.3488 -1.5546 C.3 1 UNK -0.0331
43 C28 6.0698 -8.7861 -2.3869 C.3 1 UNK -0.0334
44 C29 -0.1440 -10.3763 0.9139 C.3 1 UNK -0.0157
45 C30 2.0276 -17.0388 -0.3738 C.3 1 UNK -0.0361
46 C31 4.5633 -6.1645 -2.3979 C.3 1 UNK -0.0556
47 C32 10.8930 -14.3588 1.9199 C.3 1 UNK -0.0430
48 C33 11.2220 -13.0327 -0.0669 C.3 1 UNK -0.0430
49 C34 8.7951 -9.5453 3.0089 C.3 1 UNK -0.0384
50 C35 5.7884 -17.2498 1.1135 C.3 1 UNK 0.0373
51 C36 6.9178 -6.9885 -0.3627 C.3 1 UNK 0.0373
52 C37 -1.3388 -10.0741 1.8373 C.3 1 UNK -0.0618
53 H 6.4607 -12.0764 0.9945 H 1 UNK 0.0939
54 H1 2.8439 -12.7285 -0.9021 H 1 UNK 0.0608
55 H2 4.5319 -11.6779 1.3266 H 1 UNK 0.0436
56 H3 8.9309 -11.9406 -0.7538 H 1 UNK 0.0702
57 H4 5.1677 -10.3030 0.5268 H 1 UNK 0.0629
58 H5 3.2148 -10.3100 -0.8942 H 1 UNK 0.0349
59 H6 3.5002 -5.6761 1.4409 H 1 UNK 0.0401
60 H7 1.9522 -7.2453 2.5448 H 1 UNK 0.0630
61 H8 8.4827 -13.5160 1.7905 H 1 UNK 0.0879
62 H9 3.7834 -14.1367 -2.4879 H 1 UNK 0.0911
63 H10 5.4878 -15.5217 -3.0290 H 1 UNK 0.0343
64 H11 6.4543 -14.6678 -1.8412 H 1 UNK 0.0343
65 H12 1.0967 -9.6608 2.4999 H 1 UNK 0.0764
66 H13 4.2647 -18.0554 -0.5974 H 1 UNK 0.0648
67 H14 2.7029 -16.2309 -2.2571 H 1 UNK 0.0621
68 H15 4.9947 -6.2248 -0.3028 H 1 UNK 0.0376
69 H16 3.5508 -8.4758 -1.6644 H 1 UNK 0.0300
70 H17 3.7649 -8.3439 0.1078 H 1 UNK 0.0300
71 H18 10.2509 -11.1158 1.3297 H 1 UNK 0.0346
72 H19 10.0491 -11.9772 2.8325 H 1 UNK 0.0346
73 H20 9.8592 -14.5160 0.1598 H 1 UNK 0.2031
74 H21 7.6642 -11.3770 2.8668 H 1 UNK 0.0596
75 H22 -0.1395 -7.5090 2.2524 H 1 UNK 0.2104
76 H23 7.1958 -14.1257 -0.1647 H 1 UNK 0.2103
77 H24 3.9176 -8.3571 0.8499 H 1 UNK 0.2099
78 H25 4.3813 -17.2459 -3.3368 H 1 UNK 0.2100
79 H26 1.2527 -7.2234 -0.9990 H 1 UNK 0.0259
80 H27 0.3790 -8.7365 -1.0176 H 1 UNK 0.0259
81 H28 2.1237 -8.7362 -0.9215 H 1 UNK 0.0259
82 H29 2.9943 -14.2666 1.3404 H 1 UNK 0.0238
83 H30 3.8102 -13.5588 2.7138 H 1 UNK 0.0238
84 H31 4.7350 -14.1154 1.3398 H 1 UNK 0.0238
85 H32 4.9448 -11.6792 -2.9467 H 1 UNK 0.0234
86 H33 4.2871 -10.0663 -3.0837 H 1 UNK 0.0234
87 H34 3.2170 -11.4474 -3.0643 H 1 UNK 0.0234
88 H35 0.5381 -5.4087 0.8529 H 1 UNK 0.0237
89 H36 1.6613 -4.0765 0.9820 H 1 UNK 0.0237
90 H37 1.2947 -5.0493 2.3864 H 1 UNK 0.0237
91 H38 6.7500 -17.6419 -2.5783 H 1 UNK 0.0258
92 H39 6.9213 -18.2213 -0.9388 H 1 UNK 0.0258
93 H40 7.7428 -16.7630 -1.4404 H 1 UNK 0.0258
94 H41 7.0142 -9.2869 -2.4329 H 1 UNK 0.0258
95 H42 6.1927 -7.7652 -2.6828 H 1 UNK 0.0258
96 H43 5.3782 -9.2678 -3.0461 H 1 UNK 0.0258
97 H44 0.0335 -11.4314 0.8980 H 1 UNK 0.0299
98 H45 -0.3674 -10.0308 -0.0738 H 1 UNK 0.0299
99 H46 2.4283 -17.1814 0.6080 H 1 UNK 0.0255
100 H47 1.7500 -17.9860 -0.7868 H 1 UNK 0.0255
101 H48 1.1657 -16.4072 -0.3190 H 1 UNK 0.0255
102 H49 3.7998 -6.5165 -3.0597 H 1 UNK 0.0236
103 H50 5.5039 -6.5891 -2.6806 H 1 UNK 0.0236
104 H51 4.6216 -5.0977 -2.4560 H 1 UNK 0.0236
105 H52 11.2921 -13.5786 2.5339 H 1 UNK 0.0778
106 H53 11.6858 -15.0032 1.6019 H 1 UNK 0.0778
107 H54 10.1776 -14.9233 2.4806 H 1 UNK 0.0778
108 H55 11.6409 -12.2393 0.5161 H 1 UNK 0.0778
109 H56 10.7395 -12.6246 -0.9303 H 1 UNK 0.0778
110 H57 12.0009 -13.6986 -0.3749 H 1 UNK 0.0778
111 H58 9.4647 -8.9859 2.3895 H 1 UNK 0.0255
112 H59 9.2964 -9.8294 3.9105 H 1 UNK 0.0255
113 H60 7.9439 -8.9430 3.2487 H 1 UNK 0.0255
114 H61 5.8840 -16.9204 2.1270 H 1 UNK 0.0524
115 H62 6.6223 -17.8705 0.8601 H 1 UNK 0.0524
116 H63 4.8821 -17.8078 1.0038 H 1 UNK 0.0524
117 H64 7.6271 -6.6413 0.3593 H 1 UNK 0.0524
118 H65 6.0743 -6.3303 -0.3790 H 1 UNK 0.0524
119 H66 7.3740 -7.0077 -1.3304 H 1 UNK 0.0524
120 H67 -1.1206 -10.4177 2.8269 H 1 UNK 0.0231
121 H68 -2.2096 -10.5755 1.4695 H 1 UNK 0.0231
122 H69 -1.5164 -9.0191 1.8571 H 1 UNK 0.0231
@<TRIPOS>BOND
1 2 8 1
2 2 23 1
3 3 5 1
4 4 11 1
5 4 32 1
6 5 2 1
7 5 39 1
8 1 6 1
9 6 33 1
10 7 13 1
11 8 7 1
12 8 40 1
13 9 12 1
14 9 41 1
15 10 3 1
16 11 9 1
17 11 34 1
18 12 25 1
19 13 1 1
20 18 14 1
21 14 22 1
22 14 35 1
23 6 15 1
24 15 27 1
25 15 28 1
26 7 16 1
27 16 36 1
28 23 17 1
29 17 18 1
30 1 19 1
31 17 20 1
32 21 4 1
33 21 10 1
34 21 44 1
35 22 24 1
36 22 37 1
37 24 20 1
38 24 45 1
39 25 26 1
40 25 46 1
41 26 16 1
42 27 30 1
43 3 29 2
44 30 19 1
45 30 49 1
46 12 31 2
47 4 38 1
48 14 42 1
49 16 43 1
50 28 47 1
51 28 48 1
52 35 50 1
53 36 51 1
54 44 52 1
55 1 53 1
56 2 54 1
57 5 55 1
58 6 56 1
59 7 57 1
60 8 58 1
61 9 59 1
62 11 60 1
63 15 61 1
64 17 62 1
65 18 63 1
66 18 64 1
67 21 65 1
68 22 66 1
69 24 67 1
70 25 68 1
71 26 69 1
72 26 70 1
73 27 71 1
74 27 72 1
75 28 73 1
76 30 74 1
77 32 75 1
78 33 76 1
79 34 77 1
80 37 78 1
81 38 79 1
82 38 80 1
83 38 81 1
84 39 82 1
85 39 83 1
86 39 84 1
87 40 85 1
88 40 86 1
89 40 87 1
90 41 88 1
91 41 89 1
92 41 90 1
93 42 91 1
94 42 92 1
95 42 93 1
96 43 94 1
97 43 95 1
98 43 96 1
99 44 97 1
100 44 98 1
101 45 99 1
102 45 100 1
103 45 101 1
104 46 102 1
105 46 103 1
106 46 104 1
107 47 105 1
108 47 106 1
109 47 107 1
110 48 108 1
111 48 109 1
112 48 110 1
113 49 111 1
114 49 112 1
115 49 113 1
116 50 114 1
117 50 115 1
118 50 116 1
119 51 117 1
120 51 118 1
121 51 119 1
122 52 120 1
123 52 121 1
124 52 122 1
@<TRIPOS>MOLECULE
FDBD01058
54 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.7324 1.0326 2.2326 S.3 1 UNK -0.1311
2 S1 3.2959 -0.7458 0.3114 S.3 1 UNK -0.0293
3 S2 -3.7694 -3.5773 -1.5035 S.2 1 UNK -0.0604
4 O -1.8066 2.1402 -2.1529 O.2 1 UNK -0.2731
5 O1 1.2854 2.8401 -2.3046 O.co2 1 UNK -0.5433
6 O2 1.7637 0.6038 -2.2823 O.co2 1 UNK -0.5433
7 O3 -4.8026 1.5169 -1.2048 O.2 1 UNK -0.2683
8 O4 -6.3310 1.1527 1.4754 O.2 1 UNK -0.3964
9 O5 7.6497 -1.1975 2.4655 O.2 1 UNK -0.2589
10 O6 9.0038 -1.2353 0.2247 O.2 1 UNK -0.2031
11 N -0.4663 2.0233 -0.2162 N.am 1 UNK -0.2533
12 N1 -3.3116 1.1909 0.5787 N.am 1 UNK -0.2963
13 N2 5.7025 -0.6546 -0.9552 N.2 1 UNK 0.0434
14 N3 -6.1432 -0.1814 1.0877 N.2 1 UNK -0.0779
15 N4 5.6218 -1.0374 1.4149 N.am 1 UNK -0.2096
16 N5 7.0735 -0.8465 -0.9845 N.am 1 UNK 0.0849
17 N6 -5.5613 -2.7412 0.1615 N.ar 1 UNK -0.2233
18 N7 -5.5578 -5.0737 -0.2251 N.pl3 1 UNK -0.3375
19 C -1.0608 2.3698 1.0620 C.3 1 UNK 0.1041
20 C1 -2.4214 2.3249 0.3326 C.3 1 UNK 0.1286
21 C2 -1.5781 2.1827 -0.9667 C.2 1 UNK 0.2438
22 C3 0.8364 1.6740 -0.3728 C.2 1 UNK 0.0607
23 C4 1.6108 1.3380 0.6863 C.2 1 UNK -0.0262
24 C5 1.0787 1.2227 2.1130 C.3 1 UNK 0.0195
25 C6 3.0840 1.0180 0.6037 C.3 1 UNK 0.0292
26 C7 1.3501 1.6139 -1.7495 C.2 1 UNK 0.0860
27 C8 -4.4067 0.9130 -0.2208 C.2 1 UNK 0.2684
28 C9 -5.1732 -0.3026 0.2323 C.2 1 UNK 0.1897
29 C10 5.0682 -0.8235 0.2621 C.2 1 UNK 0.3743
30 C11 -4.8446 -1.6414 -0.2682 C.ar 1 UNK 0.1067
31 C12 -3.8340 -1.8959 -1.1716 C.ar 1 UNK 0.0067
32 C13 5.0755 -0.4143 -2.2419 C.3 1 UNK 0.2056
33 C14 6.9915 -1.1012 1.4341 C.2 1 UNK 0.3662
34 C15 7.7943 -1.0663 0.1611 C.2 1 UNK 0.5251
35 C16 -5.0819 -3.8160 -0.4241 C.ar 1 UNK 0.1562
36 C17 -7.4027 1.1946 2.4049 C.3 1 UNK 0.1072
37 H -3.1242 0.6011 1.3444 H 1 UNK 0.1499
38 H1 5.0867 -1.1482 2.2338 H 1 UNK 0.1617
39 H2 7.5426 -0.8246 -1.8498 H 1 UNK 0.5330
40 H3 -5.1501 -5.8349 -0.6980 H 1 UNK 0.1442
41 H4 -6.3102 -5.2234 0.3919 H 1 UNK 0.1442
42 H5 -0.8154 3.2231 1.6591 H 1 UNK 0.0644
43 H6 -3.1571 3.0816 0.5085 H 1 UNK 0.0622
44 H7 1.5351 0.3707 2.5720 H 1 UNK 0.0423
45 H8 1.3210 2.1424 2.6033 H 1 UNK 0.0423
46 H9 3.5246 1.5689 -0.2009 H 1 UNK 0.0428
47 H10 3.5610 1.2884 1.5225 H 1 UNK 0.0428
48 H11 -3.2119 -1.1836 -1.5847 H 1 UNK 0.0716
49 H12 5.8300 -0.3270 -2.9956 H 1 UNK 0.1059
50 H13 4.5081 0.4919 -2.1985 H 1 UNK 0.1059
51 H14 4.4261 -1.2306 -2.4802 H 1 UNK 0.1059
52 H15 -7.5655 2.2053 2.7163 H 1 UNK 0.0687
53 H16 -7.1600 0.5938 3.2564 H 1 UNK 0.0687
54 H17 -8.2906 0.8163 1.9428 H 1 UNK 0.0687
@<TRIPOS>BOND
1 1 19 1
2 1 24 1
3 2 25 1
4 2 29 1
5 3 31 ar
6 3 35 ar
7 4 21 2
8 5 26 ar
9 6 26 ar
10 7 27 2
11 8 14 1
12 8 36 1
13 9 33 2
14 10 34 2
15 11 19 1
16 11 21 am
17 11 22 1
18 12 20 1
19 12 27 am
20 13 16 1
21 13 29 2
22 13 32 1
23 14 28 2
24 15 29 1
25 15 33 am
26 16 34 am
27 17 30 ar
28 17 35 ar
29 18 35 1
30 19 20 1
31 20 21 1
32 22 23 2
33 22 26 1
34 23 24 1
35 23 25 1
36 27 28 1
37 28 30 1
38 30 31 ar
39 33 34 1
40 12 37 1
41 15 38 1
42 16 39 1
43 18 40 1
44 18 41 1
45 19 42 1
46 20 43 1
47 24 44 1
48 24 45 1
49 25 46 1
50 25 47 1
51 31 48 1
52 32 49 1
53 32 50 1
54 32 51 1
55 36 52 1
56 36 53 1
57 36 54 1
@<TRIPOS>MOLECULE
FDBD01059
13 13 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 1.3237 0.6845 -0.0002 N.4 1 UNK -0.1313
2 N1 1.4406 -0.6544 -0.0001 N.4 1 UNK -0.1721
3 C -0.7492 -0.0043 0.0001 C.3 1 UNK 0.0362
4 C1 0.0327 1.1249 0.0002 C.3 1 UNK 0.1978
5 C2 -2.2189 -0.0810 -0.0002 C.3 1 UNK -0.0325
6 C3 0.1711 -1.0697 0.0001 C.3 1 UNK 0.0688
7 H 2.0987 1.2917 -0.0005 H 1 UNK 0.4865
8 H1 2.2621 -1.1970 -0.0002 H 1 UNK 0.2358
9 H2 -0.2902 2.1051 0.0005 H 1 UNK 0.1402
10 H3 -2.6277 0.9078 -0.0001 H 1 UNK 0.0280
11 H4 -2.5490 -0.6035 0.8733 H 1 UNK 0.0280
12 H5 -2.5486 -0.6032 -0.8740 H 1 UNK 0.0280
13 H6 -0.1052 -2.0640 0.0002 H 1 UNK 0.0867
@<TRIPOS>BOND
1 1 2 1
2 1 4 1
3 2 6 1
4 3 4 1
5 3 5 1
6 3 6 1
7 1 7 1
8 2 8 1
9 4 9 1
10 5 10 1
11 5 11 1
12 5 12 1
13 6 13 1
@<TRIPOS>MOLECULE
FDBD01060
50 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.5132 1.6389 -0.2927 O.3 1 UNK -0.4889
2 O1 4.2191 2.2760 -0.2294 O.3 1 UNK -0.3831
3 O2 -3.8074 0.2033 -0.0444 O.3 1 UNK -0.4255
4 O3 -3.1604 -1.8844 0.7937 O.2 1 UNK -0.2507
5 N 3.3361 -1.1507 0.8610 N.4 1 UNK 0.2307
6 C 3.6878 1.2944 0.6654 C.3 1 UNK 0.1285
7 C1 3.8846 -0.0853 0.0329 C.3 1 UNK -0.0035
8 C2 3.4859 -2.4454 0.2108 C.3 1 UNK -0.0283
9 C3 2.2238 1.6299 0.9415 C.3 1 UNK 0.1204
10 C4 0.1936 1.2768 -0.2454 C.ar 1 UNK 0.1242
11 C5 -0.4123 0.6637 -1.3379 C.ar 1 UNK -0.0024
12 C6 -1.7579 0.3023 -1.2710 C.ar 1 UNK -0.0015
13 C7 -1.8791 1.1706 0.9803 C.ar 1 UNK -0.0043
14 C8 -2.4913 0.5558 -0.1118 C.ar 1 UNK 0.1379
15 C9 2.7618 -2.4497 -1.1325 C.3 1 UNK -0.0219
16 C10 2.9470 -3.5393 1.1272 C.3 1 UNK -0.0219
17 C11 -0.5335 1.5321 0.9134 C.ar 1 UNK -0.0133
18 C12 0.3806 0.3952 -2.5773 C.3 1 UNK -0.0359
19 C13 -2.4197 -0.3572 -2.4390 C.3 1 UNK -0.0359
20 C14 -2.6472 1.4506 2.2299 C.3 1 UNK -0.0361
21 C15 -4.0267 -1.0935 0.4449 C.2 1 UNK 0.3092
22 C16 -5.4978 -1.3842 0.4803 C.3 1 UNK 0.0336
23 H 5.1500 2.0752 -0.4139 H 1 UNK 0.2102
24 H1 2.3451 -0.9711 1.0227 H 1 UNK 0.2017
25 H2 3.8442 -1.1699 1.7452 H 1 UNK 0.2017
26 H3 4.1923 1.2896 1.6090 H 1 UNK 0.0681
27 H4 3.3957 -0.1015 -0.9188 H 1 UNK 0.0841
28 H5 4.9363 -0.2546 -0.0681 H 1 UNK 0.0841
29 H6 4.5227 -2.6336 0.0248 H 1 UNK 0.0845
30 H7 1.8029 0.8930 1.5932 H 1 UNK 0.0725
31 H8 2.1532 2.5902 1.4081 H 1 UNK 0.0725
32 H9 1.7198 -2.2634 -0.9766 H 1 UNK 0.0284
33 H10 2.8873 -3.4028 -1.6023 H 1 UNK 0.0284
34 H11 3.1706 -1.6859 -1.7605 H 1 UNK 0.0284
35 H12 1.9097 -3.3629 1.3215 H 1 UNK 0.0284
36 H13 3.4891 -3.5309 2.0497 H 1 UNK 0.0284
37 H14 3.0642 -4.4914 0.6533 H 1 UNK 0.0284
38 H15 -0.0788 1.9872 1.7203 H 1 UNK 0.0658
39 H16 1.3843 0.7398 -2.4402 H 1 UNK 0.0279
40 H17 -0.0636 0.9101 -3.4034 H 1 UNK 0.0279
41 H18 0.3884 -0.6564 -2.7749 H 1 UNK 0.0279
42 H19 -1.7113 -0.4713 -3.2327 H 1 UNK 0.0279
43 H20 -3.2366 0.2472 -2.7742 H 1 UNK 0.0279
44 H21 -2.7847 -1.3193 -2.1457 H 1 UNK 0.0279
45 H22 -3.6555 1.1123 2.1122 H 1 UNK 0.0279
46 H23 -2.6443 2.5032 2.4221 H 1 UNK 0.0279
47 H24 -2.1922 0.9369 3.0509 H 1 UNK 0.0279
48 H25 -6.0384 -0.5320 0.1248 H 1 UNK 0.0342
49 H26 -5.7944 -1.6010 1.4852 H 1 UNK 0.0342
50 H27 -5.7100 -2.2270 -0.1439 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 9 1
2 1 10 1
3 2 6 1
4 3 14 1
5 3 21 1
6 4 21 2
7 5 7 1
8 5 8 1
9 6 7 1
10 6 9 1
11 8 15 1
12 8 16 1
13 10 11 ar
14 10 17 ar
15 11 12 ar
16 11 18 1
17 12 14 ar
18 12 19 1
19 13 14 ar
20 13 17 ar
21 13 20 1
22 21 22 1
23 2 23 1
24 5 24 1
25 5 25 1
26 6 26 1
27 7 27 1
28 7 28 1
29 8 29 1
30 9 30 1
31 9 31 1
32 15 32 1
33 15 33 1
34 15 34 1
35 16 35 1
36 16 36 1
37 16 37 1
38 17 38 1
39 18 39 1
40 18 40 1
41 18 41 1
42 19 42 1
43 19 43 1
44 19 44 1
45 20 45 1
46 20 46 1
47 20 47 1
48 22 48 1
49 22 49 1
50 22 50 1
@<TRIPOS>MOLECULE
FDBD01061
33 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -0.9872 4.4647 0.6744 Cl 1 UNK -0.0835
2 N 2.3389 -0.3473 -0.3114 N.ar 1 UNK -0.1267
3 N1 -0.0040 -1.7543 1.0485 N.2 1 UNK -0.2700
4 N2 3.2510 -2.3332 -0.0294 N.ar 1 UNK -0.2193
5 N3 3.9651 -1.6664 -0.9949 N.ar 1 UNK -0.1104
6 C 1.4885 0.7672 -0.1396 C.ar 1 UNK 0.2254
7 C1 0.1847 0.6343 0.3772 C.ar 1 UNK 0.0736
8 C2 -0.5166 -0.6829 0.5451 C.2 1 UNK 0.0797
9 C3 2.2987 -1.5290 0.3936 C.ar 1 UNK 0.3030
10 C4 1.3675 -1.7555 1.5200 C.3 1 UNK 0.1443
11 C5 -1.9267 -0.7951 0.0662 C.ar 1 UNK 0.0007
12 C6 1.9821 2.0417 -0.4627 C.ar 1 UNK 0.0123
13 C7 -0.5637 1.7945 0.6432 C.ar 1 UNK -0.0279
14 C8 3.4284 -0.4755 -1.1334 C.ar 1 UNK 0.2910
15 C9 1.2137 3.1796 -0.2151 C.ar 1 UNK -0.0371
16 C10 -0.0498 3.0577 0.3519 C.ar 1 UNK 0.0420
17 C11 -2.3475 -0.0231 -1.0080 C.ar 1 UNK -0.0526
18 C12 -2.7971 -1.6703 0.7014 C.ar 1 UNK -0.0526
19 C13 -3.6644 -0.1280 -1.4556 C.ar 1 UNK -0.0611
20 C14 -4.1140 -1.7753 0.2535 C.ar 1 UNK -0.0611
21 C15 -4.5475 -1.0040 -0.8249 C.ar 1 UNK -0.0617
22 H 3.4211 -3.2490 0.2893 H 1 UNK 0.1946
23 H1 1.5842 -2.7007 1.9723 H 1 UNK 0.0637
24 H2 1.4898 -0.9695 2.2356 H 1 UNK 0.0637
25 H3 2.9186 2.1371 -0.8857 H 1 UNK 0.0684
26 H4 -1.5045 1.7102 1.0589 H 1 UNK 0.0641
27 H5 3.7770 0.2584 -1.7698 H 1 UNK 0.1640
28 H6 1.5838 4.1131 -0.4532 H 1 UNK 0.0634
29 H7 -1.6908 0.6237 -1.4721 H 1 UNK 0.0624
30 H8 -2.4723 -2.2390 1.4990 H 1 UNK 0.0624
31 H9 -3.9852 0.4426 -2.2534 H 1 UNK 0.0618
32 H10 -4.7675 -2.4236 0.7200 H 1 UNK 0.0618
33 H11 -5.5218 -1.0816 -1.1561 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 16 1
2 2 6 1
3 2 9 ar
4 2 14 ar
5 3 8 2
6 3 10 1
7 4 5 ar
8 4 9 ar
9 5 14 ar
10 6 7 ar
11 6 12 ar
12 7 8 1
13 7 13 ar
14 8 11 1
15 9 10 1
16 11 17 ar
17 11 18 ar
18 12 15 ar
19 13 16 ar
20 15 16 ar
21 17 19 ar
22 18 20 ar
23 19 21 ar
24 20 21 ar
25 4 22 1
26 10 23 1
27 10 24 1
28 12 25 1
29 13 26 1
30 14 27 1
31 15 28 1
32 17 29 1
33 18 30 1
34 19 31 1
35 20 32 1
36 21 33 1
@<TRIPOS>MOLECULE
FDBD01062
63 66 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.4299 1.1024 0.9024 O.2 1 UNK -0.2755
2 O1 7.1021 -1.2194 -0.2262 O.2 1 UNK -0.2708
3 N 5.3663 0.2925 -0.0743 N.am 1 UNK -0.3082
4 N1 -4.3175 -0.6786 -0.5924 N.am 1 UNK -0.3103
5 C -0.2754 1.4272 -0.4335 C.3 1 UNK -0.0318
6 C1 -1.3188 0.4372 0.1289 C.3 1 UNK -0.0179
7 C2 1.1287 1.2039 0.1391 C.3 1 UNK -0.0340
8 C3 1.5886 -0.2497 -0.2277 C.3 1 UNK -0.0274
9 C4 3.0488 -0.5338 0.2751 C.3 1 UNK 0.0078
10 C5 -2.5776 0.9648 -0.5947 C.3 1 UNK 0.0412
11 C6 -0.8892 -0.9799 -0.2748 C.3 1 UNK -0.0464
12 C7 0.5357 -1.3035 0.2120 C.3 1 UNK -0.0486
13 C8 -0.9453 2.7851 -0.2546 C.3 1 UNK -0.0487
14 C9 2.1199 2.2629 -0.3690 C.3 1 UNK -0.0480
15 C10 -2.4307 2.5004 -0.5420 C.3 1 UNK -0.0411
16 C11 3.9627 0.5671 -0.3350 C.3 1 UNK 0.0325
17 C12 3.5537 1.9794 0.0741 C.3 1 UNK -0.0334
18 C13 -1.4916 0.5120 1.6690 C.3 1 UNK -0.0586
19 C14 3.1217 -0.5676 1.8207 C.3 1 UNK -0.0541
20 C15 3.6075 -1.8618 -0.2186 C.2 1 UNK -0.0712
21 C16 -3.8723 0.4946 -0.0077 C.2 1 UNK 0.2170
22 C17 4.9092 -2.0551 -0.4805 C.2 1 UNK -0.0032
23 C18 5.9003 -0.9685 -0.2527 C.2 1 UNK 0.2369
24 C19 -5.5312 -1.3516 -0.1897 C.3 1 UNK 0.0262
25 C20 -5.7184 -2.6120 -1.0421 C.3 1 UNK -0.0442
26 C21 -5.4231 -1.7370 1.2893 C.3 1 UNK -0.0442
27 C22 -6.7241 -0.4109 -0.3951 C.3 1 UNK -0.0442
28 H 5.9495 1.0222 0.2365 H 1 UNK 0.1493
29 H1 -3.7813 -1.0735 -1.3176 H 1 UNK 0.1492
30 H2 -0.0347 1.3015 -1.4685 H 1 UNK 0.0309
31 H3 1.1036 1.3086 1.2037 H 1 UNK 0.0307
32 H4 1.6411 -0.3357 -1.2929 H 1 UNK 0.0312
33 H5 -2.6282 0.5857 -1.5940 H 1 UNK 0.0400
34 H6 -0.9179 -1.0603 -1.3414 H 1 UNK 0.0271
35 H7 -1.5632 -1.6752 0.1804 H 1 UNK 0.0271
36 H8 0.5272 -1.3497 1.2810 H 1 UNK 0.0268
37 H9 0.8174 -2.2366 -0.2294 H 1 UNK 0.0268
38 H10 -0.5524 3.4987 -0.9484 H 1 UNK 0.0268
39 H11 -0.7837 3.2022 0.7174 H 1 UNK 0.0268
40 H12 1.8257 3.2190 0.0108 H 1 UNK 0.0269
41 H13 2.0991 2.2422 -1.4386 H 1 UNK 0.0269
42 H14 -3.0425 2.9042 0.2375 H 1 UNK 0.0273
43 H15 -2.7415 2.9517 -1.4611 H 1 UNK 0.0273
44 H16 3.8238 0.5308 -1.3953 H 1 UNK 0.0507
45 H17 3.6197 2.0722 1.1380 H 1 UNK 0.0283
46 H18 4.2095 2.6825 -0.3954 H 1 UNK 0.0283
47 H19 -1.7910 1.5010 1.9467 H 1 UNK 0.0235
48 H20 -0.5629 0.2739 2.1441 H 1 UNK 0.0235
49 H21 -2.2401 -0.1873 1.9783 H 1 UNK 0.0235
50 H22 2.7379 0.3496 2.2160 H 1 UNK 0.0239
51 H23 4.1396 -0.6898 2.1272 H 1 UNK 0.0239
52 H24 2.5381 -1.3860 2.1875 H 1 UNK 0.0239
53 H25 2.9550 -2.6491 -0.3581 H 1 UNK 0.0580
54 H26 5.2266 -2.9673 -0.8439 H 1 UNK 0.0666
55 H27 -4.8850 -3.2674 -0.8975 H 1 UNK 0.0250
56 H28 -5.7819 -2.3382 -2.0745 H 1 UNK 0.0250
57 H29 -6.6189 -3.1102 -0.7492 H 1 UNK 0.0250
58 H30 -4.5893 -2.3933 1.4268 H 1 UNK 0.0250
59 H31 -6.3209 -2.2321 1.5954 H 1 UNK 0.0250
60 H32 -5.2836 -0.8548 1.8785 H 1 UNK 0.0250
61 H33 -6.7948 -0.1451 -1.4291 H 1 UNK 0.0250
62 H34 -6.5864 0.4731 0.1918 H 1 UNK 0.0250
63 H35 -7.6237 -0.9041 -0.0913 H 1 UNK 0.0250
@<TRIPOS>BOND
1 1 21 2
2 2 23 2
3 3 16 1
4 3 23 am
5 4 21 am
6 4 24 1
7 5 6 1
8 5 7 1
9 5 13 1
10 6 10 1
11 6 11 1
12 6 18 1
13 7 8 1
14 7 14 1
15 8 9 1
16 8 12 1
17 9 16 1
18 9 19 1
19 9 20 1
20 10 15 1
21 10 21 1
22 11 12 1
23 13 15 1
24 14 17 1
25 16 17 1
26 20 22 2
27 22 23 1
28 24 25 1
29 24 26 1
30 24 27 1
31 3 28 1
32 4 29 1
33 5 30 1
34 7 31 1
35 8 32 1
36 10 33 1
37 11 34 1
38 11 35 1
39 12 36 1
40 12 37 1
41 13 38 1
42 13 39 1
43 14 40 1
44 14 41 1
45 15 42 1
46 15 43 1
47 16 44 1
48 17 45 1
49 17 46 1
50 18 47 1
51 18 48 1
52 18 49 1
53 19 50 1
54 19 51 1
55 19 52 1
56 20 53 1
57 22 54 1
58 25 55 1
59 25 56 1
60 25 57 1
61 26 58 1
62 26 59 1
63 26 60 1
64 27 61 1
65 27 62 1
66 27 63 1
@<TRIPOS>MOLECULE
FDBD01063
42 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -3.3646 -0.2989 -0.4641 N.ar 1 UNK -0.0917
2 N1 -3.7453 -1.3975 0.1786 N.ar 1 UNK -0.1507
3 N2 4.0868 -2.5830 -0.9327 N.1 1 UNK -0.1957
4 N3 2.0719 3.2156 2.2376 N.1 1 UNK -0.1957
5 N4 -4.8415 0.4715 0.9118 N.ar 1 UNK -0.1769
6 C 1.8219 -2.3341 0.4453 C.3 1 UNK 0.0766
7 C1 1.4765 2.5999 -0.2837 C.3 1 UNK 0.0766
8 C2 1.0457 -1.1481 -0.0186 C.ar 1 UNK -0.0273
9 C3 0.8780 1.2363 -0.3701 C.ar 1 UNK -0.0273
10 C4 1.6049 0.1272 0.0625 C.ar 1 UNK -0.0524
11 C5 -0.9673 -0.2052 -0.9650 C.ar 1 UNK 0.0200
12 C6 -0.2404 -1.3143 -0.5324 C.ar 1 UNK -0.0478
13 C7 -0.4081 1.0701 -0.8839 C.ar 1 UNK -0.0478
14 C8 -2.3431 -0.3826 -1.5131 C.3 1 UNK 0.2007
15 C9 1.0924 -3.7115 0.3145 C.3 1 UNK -0.0428
16 C10 2.1965 -2.2006 1.9536 C.3 1 UNK -0.0428
17 C11 0.5741 3.7669 -0.8035 C.3 1 UNK -0.0428
18 C12 2.7924 2.6853 -1.1165 C.3 1 UNK -0.0428
19 C13 3.1038 -2.4881 -0.3229 C.1 1 UNK 0.0734
20 C14 1.8184 2.9621 1.1336 C.1 1 UNK 0.0734
21 C15 -4.0029 0.8061 -0.0412 C.ar 1 UNK 0.2923
22 C16 -4.6501 -0.8770 1.0103 C.ar 1 UNK 0.1544
23 H -3.4457 -2.3292 0.0719 H 1 UNK 0.2377
24 H1 2.5565 0.2502 0.4426 H 1 UNK 0.0624
25 H2 -0.6541 -2.2578 -0.5925 H 1 UNK 0.0626
26 H3 -0.9459 1.8907 -1.2040 H 1 UNK 0.0626
27 H4 -2.5280 0.3825 -2.2379 H 1 UNK 0.1109
28 H5 -2.4010 -1.3551 -1.9555 H 1 UNK 0.1109
29 H6 0.1627 -3.6743 0.8428 H 1 UNK 0.0248
30 H7 1.7079 -4.4820 0.7297 H 1 UNK 0.0248
31 H8 0.9076 -3.9205 -0.7185 H 1 UNK 0.0248
32 H9 1.3046 -2.0887 2.5341 H 1 UNK 0.0248
33 H10 2.8216 -1.3432 2.0913 H 1 UNK 0.0248
34 H11 2.7203 -3.0783 2.2701 H 1 UNK 0.0248
35 H12 0.2901 3.5740 -1.8169 H 1 UNK 0.0248
36 H13 1.1178 4.6872 -0.7545 H 1 UNK 0.0248
37 H14 -0.3030 3.8379 -0.1947 H 1 UNK 0.0248
38 H15 2.5865 2.4327 -2.1357 H 1 UNK 0.0248
39 H16 3.5119 2.0010 -0.7178 H 1 UNK 0.0248
40 H17 3.1816 3.6808 -1.0674 H 1 UNK 0.0248
41 H18 -3.8575 1.7605 -0.4058 H 1 UNK 0.1643
42 H19 -5.1723 -1.4572 1.6854 H 1 UNK 0.1082
@<TRIPOS>BOND
1 1 2 ar
2 1 14 1
3 1 21 ar
4 2 22 ar
5 3 19 3
6 4 20 3
7 5 21 ar
8 5 22 ar
9 6 8 1
10 6 15 1
11 6 16 1
12 6 19 1
13 7 9 1
14 7 17 1
15 7 18 1
16 7 20 1
17 8 10 ar
18 8 12 ar
19 9 10 ar
20 9 13 ar
21 11 12 ar
22 11 13 ar
23 11 14 1
24 2 23 1
25 10 24 1
26 12 25 1
27 13 26 1
28 14 27 1
29 14 28 1
30 15 29 1
31 15 30 1
32 15 31 1
33 16 32 1
34 16 33 1
35 16 34 1
36 17 35 1
37 17 36 1
38 17 37 1
39 18 38 1
40 18 39 1
41 18 40 1
42 21 41 1
43 22 42 1
@<TRIPOS>MOLECULE
FDBD01064
64 66 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.4511 -4.8799 0.4851 Cl 1 UNK -0.0829
2 Cl1 6.9321 -2.0128 0.1235 Cl 1 UNK -0.0835
3 F 1.6809 5.1090 -0.6892 F 1 UNK -0.1659
4 F1 3.3977 4.4659 0.4697 F 1 UNK -0.1659
5 F2 3.3796 4.1885 -1.6870 F 1 UNK -0.1659
6 O -1.5633 -2.4713 -0.5415 O.3 1 UNK -0.3870
7 N -4.0292 -0.3897 0.7007 N.4 1 UNK 0.2353
8 C -3.3707 -1.4299 1.4832 C.3 1 UNK -0.0292
9 C1 -1.8581 -1.2062 1.4915 C.3 1 UNK 0.0177
10 C2 -1.2438 -1.2191 0.0770 C.3 1 UNK 0.0856
11 C3 -5.3397 -0.8468 0.2359 C.3 1 UNK -0.0319
12 C4 -4.1686 0.8362 1.4882 C.3 1 UNK -0.0319
13 C5 0.2446 -1.0414 0.0464 C.ar 1 UNK -0.0106
14 C6 -5.1808 -1.7917 -0.9540 C.3 1 UNK -0.0128
15 C7 -4.3182 2.0452 0.5661 C.3 1 UNK -0.0128
16 C8 0.8448 0.2112 -0.1044 C.ar 1 UNK -0.0116
17 C9 2.2599 0.3206 -0.1246 C.ar 1 UNK -0.0092
18 C10 1.0163 -2.1912 0.1779 C.ar 1 UNK -0.0464
19 C11 3.0587 -0.8696 0.0115 C.ar 1 UNK -0.0074
20 C12 2.4118 -2.1238 0.1626 C.ar 1 UNK 0.0015
21 C13 -6.5383 -2.2985 -1.4423 C.3 1 UNK -0.0511
22 C14 -4.4869 3.3353 1.3695 C.3 1 UNK -0.0511
23 C15 0.0370 1.3538 -0.2351 C.ar 1 UNK -0.0531
24 C16 2.7949 1.6238 -0.2811 C.ar 1 UNK -0.0418
25 C17 1.9801 2.7519 -0.4097 C.ar 1 UNK 0.0554
26 C18 4.4763 -0.8817 0.0053 C.ar 1 UNK -0.0350
27 C19 0.6008 2.6167 -0.3868 C.ar 1 UNK -0.0495
28 C20 3.1627 -3.3041 0.2974 C.ar 1 UNK 0.0501
29 C21 -6.3911 -3.2118 -2.6489 C.3 1 UNK -0.0651
30 C22 -4.6009 4.5478 0.4593 C.3 1 UNK -0.0651
31 C23 5.2111 -2.0628 0.1406 C.ar 1 UNK 0.0430
32 C24 4.5539 -3.2746 0.2866 C.ar 1 UNK -0.0244
33 C25 2.5952 4.1009 -0.5735 C.3 1 UNK 0.4174
34 H -2.5244 -2.6018 -0.5298 H 1 UNK 0.2102
35 H1 -3.4491 -0.1876 -0.1136 H 1 UNK 0.2033
36 H2 -3.5844 -2.3855 1.0517 H 1 UNK 0.0815
37 H3 -3.7346 -1.3937 2.4887 H 1 UNK 0.0815
38 H4 -1.4011 -1.9819 2.0697 H 1 UNK 0.0345
39 H5 -1.6780 -0.2389 1.9119 H 1 UNK 0.0345
40 H6 -1.6598 -0.3822 -0.4440 H 1 UNK 0.0645
41 H7 -5.9237 -0.0008 -0.0608 H 1 UNK 0.0814
42 H8 -5.8284 -1.3689 1.0318 H 1 UNK 0.0814
43 H9 -3.2996 0.9638 2.0993 H 1 UNK 0.0814
44 H10 -5.0409 0.7575 2.1029 H 1 UNK 0.0814
45 H11 -4.5818 -2.6276 -0.6584 H 1 UNK 0.0317
46 H12 -4.7120 -1.2554 -1.7525 H 1 UNK 0.0317
47 H13 -5.1780 1.9060 -0.0554 H 1 UNK 0.0317
48 H14 -3.4327 2.1296 -0.0287 H 1 UNK 0.0317
49 H15 0.5519 -3.1062 0.2882 H 1 UNK 0.0628
50 H16 -7.1456 -1.4601 -1.7129 H 1 UNK 0.0264
51 H17 -6.9921 -2.8581 -0.6512 H 1 UNK 0.0264
52 H18 -3.6386 3.4597 2.0097 H 1 UNK 0.0264
53 H19 -5.3879 3.2591 1.9415 H 1 UNK 0.0264
54 H20 -0.9901 1.2546 -0.2183 H 1 UNK 0.0624
55 H21 3.8197 1.7435 -0.3007 H 1 UNK 0.0629
56 H22 4.9824 0.0112 -0.1027 H 1 UNK 0.0638
57 H23 -0.0041 3.4475 -0.4817 H 1 UNK 0.0623
58 H24 -5.9383 -2.6702 -3.4530 H 1 UNK 0.0230
59 H25 -7.3562 -3.5602 -2.9524 H 1 UNK 0.0230
60 H26 -5.7752 -4.0477 -2.3905 H 1 UNK 0.0230
61 H27 -3.7080 4.6421 -0.1227 H 1 UNK 0.0230
62 H28 -4.7344 5.4280 1.0528 H 1 UNK 0.0230
63 H29 -5.4405 4.4266 -0.1928 H 1 UNK 0.0230
64 H30 5.0928 -4.1490 0.3866 H 1 UNK 0.0647
@<TRIPOS>BOND
1 1 28 1
2 2 31 1
3 3 33 1
4 4 33 1
5 5 33 1
6 6 10 1
7 7 8 1
8 7 11 1
9 7 12 1
10 8 9 1
11 9 10 1
12 10 13 1
13 11 14 1
14 12 15 1
15 13 16 ar
16 13 18 ar
17 14 21 1
18 15 22 1
19 16 17 ar
20 16 23 ar
21 17 19 ar
22 17 24 ar
23 18 20 ar
24 19 20 ar
25 19 26 ar
26 20 28 ar
27 21 29 1
28 22 30 1
29 23 27 ar
30 24 25 ar
31 25 27 ar
32 25 33 1
33 26 31 ar
34 28 32 ar
35 31 32 ar
36 6 34 1
37 7 35 1
38 8 36 1
39 8 37 1
40 9 38 1
41 9 39 1
42 10 40 1
43 11 41 1
44 11 42 1
45 12 43 1
46 12 44 1
47 14 45 1
48 14 46 1
49 15 47 1
50 15 48 1
51 18 49 1
52 21 50 1
53 21 51 1
54 22 52 1
55 22 53 1
56 23 54 1
57 24 55 1
58 26 56 1
59 27 57 1
60 29 58 1
61 29 59 1
62 29 60 1
63 30 61 1
64 30 62 1
65 30 63 1
66 32 64 1
@<TRIPOS>MOLECULE
FDBD01065
34 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.2282 -0.2543 -0.0004 O.2 1 UNK -0.4539
2 O1 -6.0990 2.9671 0.0010 O.2 1 UNK -0.2736
3 O2 -6.0935 -1.6221 -0.0002 O.2 1 UNK -0.2504
4 O3 7.4234 0.3059 0.0008 O.2 1 UNK -0.3961
5 O4 6.5543 2.3264 -0.0011 O.2 1 UNK -0.1300
6 N -4.3812 -0.0162 0.0000 N.am 1 UNK -0.1678
7 N1 -6.4762 0.6732 0.0001 N.am 1 UNK -0.2373
8 N2 -3.3246 -0.8538 0.0002 N.2 1 UNK -0.1802
9 N3 6.4351 1.0780 0.0002 N.4 1 UNK 0.0059
10 C -4.2393 1.4076 -0.0002 C.3 1 UNK 0.1159
11 C1 1.2425 -1.1544 -0.0004 C.ar 1 UNK 0.1357
12 C2 2.5676 -0.5849 0.0001 C.ar 1 UNK 0.0174
13 C3 -0.9235 -0.9752 -0.0002 C.ar 1 UNK 0.1480
14 C4 -5.7019 1.8103 -0.0002 C.2 1 UNK 0.2399
15 C5 -5.6951 -0.4655 0.0000 C.2 1 UNK 0.3284
16 C6 0.7610 -2.4379 -0.0004 C.ar 1 UNK -0.0152
17 C7 -0.6496 -2.3232 -0.0002 C.ar 1 UNK -0.0143
18 C8 3.6854 -1.4191 0.0007 C.ar 1 UNK -0.0489
19 C9 2.7313 0.8004 -0.0006 C.ar 1 UNK -0.0489
20 C10 -2.1552 -0.2624 0.0002 C.2 1 UNK 0.0881
21 C11 5.1305 0.5170 0.0003 C.ar 1 UNK 0.1216
22 C12 4.9669 -0.8682 0.0009 C.ar 1 UNK -0.0310
23 C13 4.0127 1.3513 -0.0006 C.ar 1 UNK -0.0310
24 H 8.2922 0.6569 0.0007 H 1 UNK 0.3292
25 H1 -7.4607 0.6715 0.0004 H 1 UNK 0.1592
26 H2 -3.7300 1.7570 -0.8739 H 1 UNK 0.0582
27 H3 -3.6593 1.8057 0.8061 H 1 UNK 0.0582
28 H4 1.3139 -3.3093 -0.0005 H 1 UNK 0.0656
29 H5 -1.3345 -3.0951 -0.0001 H 1 UNK 0.0656
30 H6 3.5644 -2.4440 0.0010 H 1 UNK 0.0625
31 H7 1.9043 1.4177 -0.0011 H 1 UNK 0.0625
32 H8 -2.1261 0.7692 0.0005 H 1 UNK 0.0883
33 H9 5.7939 -1.4855 0.0015 H 1 UNK 0.0640
34 H10 4.1338 2.3762 -0.0013 H 1 UNK 0.0640
@<TRIPOS>BOND
1 1 11 ar
2 1 13 ar
3 2 14 2
4 3 15 2
5 4 9 1
6 5 9 2
7 6 8 1
8 6 10 1
9 6 15 am
10 7 14 am
11 7 15 am
12 8 20 2
13 9 21 1
14 10 14 1
15 11 12 1
16 11 16 ar
17 12 18 ar
18 12 19 ar
19 13 17 ar
20 13 20 1
21 16 17 ar
22 18 22 ar
23 19 23 ar
24 21 22 ar
25 21 23 ar
26 4 24 1
27 7 25 1
28 10 26 1
29 10 27 1
30 16 28 1
31 17 29 1
32 18 30 1
33 19 31 1
34 20 32 1
35 22 33 1
36 23 34 1
@<TRIPOS>MOLECULE
FDBD01066
109 114 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 18.1472 -5.3156 0.1633 C.3 1 UNK 0.0661
2 C1 17.4677 -6.6917 0.3352 C.3 1 UNK 0.0200
3 O 20.9196 -6.0793 -0.7362 O.3 1 UNK -0.3909
4 C2 20.4478 -6.3232 0.5931 C.3 1 UNK 0.0661
5 C3 19.4392 -5.2299 1.0023 C.3 1 UNK 0.0091
6 C4 22.7348 -7.2025 1.0961 C.2 1 UNK -0.0787
7 C5 21.6223 -6.3286 1.5933 C.3 1 UNK 0.0009
8 C6 27.1061 -8.2556 -0.6978 C.2 1 UNK 0.2442
9 C7 26.1927 -7.2572 -0.0973 C.2 1 UNK 0.0115
10 C8 25.0055 -7.6148 0.4004 C.2 1 UNK -0.0542
11 C9 23.9736 -6.7275 0.9497 C.2 1 UNK -0.0649
12 C10 21.1374 -6.8465 2.9603 C.3 1 UNK -0.0566
13 C11 20.0756 -3.8331 0.8574 C.3 1 UNK -0.0577
14 O1 17.2548 -4.2697 0.5619 O.3 1 UNK -0.3910
15 C12 26.6058 -5.8130 -0.0500 C.3 1 UNK -0.0348
16 O2 28.2737 -7.9310 -0.8397 O.2 1 UNK -0.2702
17 N 26.6997 -9.4862 -1.0875 N.am 1 UNK -0.2736
18 C13 16.1226 -6.6987 -0.4254 C.3 1 UNK 0.1131
19 O3 15.1163 -6.0052 0.3308 O.3 1 UNK -0.4608
20 C14 15.6802 -8.1277 -0.8283 C.3 1 UNK 0.0236
21 C15 25.3373 -9.8784 -1.0542 C.3 1 UNK 0.1511
22 C16 24.9288 -10.9613 -0.2798 C.3 1 UNK 0.2638
23 C17 24.3641 -9.1782 -1.7785 C.3 1 UNK 0.1558
24 C18 22.9961 -9.4522 -1.6001 C.3 1 UNK 0.0703
25 C19 22.6052 -10.5258 -0.7802 C.3 1 UNK 0.0335
26 C20 23.5852 -11.2881 -0.1439 C.3 1 UNK 0.1274
27 C21 22.0121 -8.6630 -2.2226 C.3 1 UNK 0.1346
28 C22 20.6488 -8.9329 -2.0495 C.3 1 UNK 0.0342
29 C23 20.2764 -10.0118 -1.2495 C.3 1 UNK 0.1435
30 C24 21.2429 -10.7848 -0.6333 C.3 1 UNK 0.0775
31 O4 24.7745 -8.1929 -2.6704 O.3 1 UNK -0.5040
32 O5 22.3810 -7.5872 -3.0235 O.3 1 UNK -0.5057
33 C25 17.2622 -6.9901 1.8349 C.3 1 UNK -0.0567
34 C26 14.2341 -5.3666 -0.4447 C.2 1 UNK 0.3042
35 C27 13.1187 -4.6917 0.2981 C.3 1 UNK 0.0332
36 O6 14.3040 -5.3085 -1.6627 O.2 1 UNK -0.2512
37 C28 15.4486 -9.0845 0.3604 C.3 1 UNK 0.0854
38 O7 14.8027 -8.4304 1.4594 O.3 1 UNK -0.3753
39 C29 16.7650 -9.6938 0.7447 C.2 1 UNK -0.0208
40 C30 14.4258 -8.1085 -1.7214 C.3 1 UNK -0.0564
41 C31 14.4707 -9.3815 2.4758 C.3 1 UNK 0.0372
42 C32 16.9495 -11.0151 0.7170 C.2 1 UNK 0.0882
43 O8 18.1761 -11.5118 0.9550 O.2 1 UNK -0.4528
44 O9 18.9510 -10.3722 -1.0142 O.3 1 UNK -0.4436
45 C33 18.9975 -11.6025 -0.2384 C.3 1 UNK 0.3143
46 C34 20.4471 -11.8143 0.1158 C.2 1 UNK 0.2504
47 C35 18.5379 -12.7725 -1.1298 C.3 1 UNK 0.0210
48 C36 19.5845 -8.0669 -2.7173 C.3 1 UNK -0.0327
49 N1 23.4960 -12.3709 0.6550 N.4 1 UNK -0.2958
50 C37 24.7421 -12.7241 1.0295 C.3 1 UNK 0.2896
51 N2 25.5979 -11.8616 0.4568 N.4 1 UNK -0.1411
52 O10 20.8798 -12.6641 0.8763 O.2 1 UNK -0.2836
53 C38 25.1733 -13.7658 1.8503 C.3 1 UNK 0.0323
54 C39 26.5540 -13.8650 2.0499 C.3 1 UNK -0.0370
55 C40 27.4289 -12.9540 1.4452 C.3 1 UNK 0.0056
56 C41 26.9323 -11.9308 0.6307 C.3 1 UNK 0.1798
57 C42 27.1116 -14.9750 2.9338 C.3 1 UNK -0.0393
58 H 18.3975 -5.1994 -0.8705 H 1 UNK 0.0600
59 H1 18.0918 -7.4591 -0.0728 H 1 UNK 0.0359
60 H2 20.1691 -6.0793 -1.3508 H 1 UNK 0.2098
61 H3 19.9699 -7.2804 0.6095 H 1 UNK 0.0602
62 H4 19.1790 -5.3909 2.0276 H 1 UNK 0.0348
63 H5 22.5392 -8.1886 0.8630 H 1 UNK 0.0576
64 H6 21.9876 -5.3280 1.6942 H 1 UNK 0.0365
65 H7 24.7909 -8.6242 0.3984 H 1 UNK 0.0622
66 H8 24.2009 -5.7570 1.2171 H 1 UNK 0.0615
67 H9 20.7733 -7.8470 2.8539 H 1 UNK 0.0236
68 H10 20.3510 -6.2172 3.3216 H 1 UNK 0.0236
69 H11 21.9511 -6.8351 3.6551 H 1 UNK 0.0236
70 H12 20.3384 -3.6654 -0.1662 H 1 UNK 0.0234
71 H13 20.9544 -3.7768 1.4652 H 1 UNK 0.0234
72 H14 19.3756 -3.0878 1.1726 H 1 UNK 0.0234
73 H15 17.0292 -4.3769 1.4992 H 1 UNK 0.2098
74 H16 27.5762 -5.7051 -0.4876 H 1 UNK 0.0279
75 H17 26.6348 -5.4835 0.9676 H 1 UNK 0.0279
76 H18 25.9005 -5.2222 -0.5963 H 1 UNK 0.0279
77 H19 27.3726 -10.1310 -1.4048 H 1 UNK 0.1554
78 H20 16.2625 -6.1706 -1.3454 H 1 UNK 0.0741
79 H21 16.5120 -8.5135 -1.3799 H 1 UNK 0.0362
80 H22 25.6874 -8.0152 -2.7847 H 1 UNK 0.2923
81 H23 23.2875 -7.3887 -3.1529 H 1 UNK 0.2922
82 H24 16.6397 -6.2346 2.2668 H 1 UNK 0.0234
83 H25 18.2105 -6.9971 2.3304 H 1 UNK 0.0234
84 H26 16.7939 -7.9456 1.9475 H 1 UNK 0.0234
85 H27 13.2366 -4.8597 1.3482 H 1 UNK 0.0342
86 H28 12.1810 -5.0936 -0.0244 H 1 UNK 0.0342
87 H29 13.1432 -3.6405 0.1002 H 1 UNK 0.0342
88 H30 14.7779 -9.8645 0.0661 H 1 UNK 0.0645
89 H31 17.5418 -9.0798 1.0357 H 1 UNK 0.0628
90 H32 13.5976 -7.7220 -1.1649 H 1 UNK 0.0234
91 H33 14.2040 -9.1036 -2.0462 H 1 UNK 0.0234
92 H34 14.6042 -7.4866 -2.5736 H 1 UNK 0.0234
93 H35 13.9895 -8.8805 3.2896 H 1 UNK 0.0524
94 H36 15.3638 -9.8552 2.8265 H 1 UNK 0.0524
95 H37 13.8105 -10.1200 2.0713 H 1 UNK 0.0524
96 H38 16.1600 -11.6483 0.5153 H 1 UNK 0.1022
97 H39 17.5091 -12.6387 -1.3916 H 1 UNK 0.0309
98 H40 18.6536 -13.6934 -0.5974 H 1 UNK 0.0309
99 H41 19.1319 -12.7978 -2.0194 H 1 UNK 0.0309
100 H42 20.0585 -7.2945 -3.2861 H 1 UNK 0.0280
101 H43 18.9612 -7.6263 -1.9675 H 1 UNK 0.0280
102 H44 18.9875 -8.6727 -3.3665 H 1 UNK 0.0280
103 H45 22.6637 -12.8255 0.9194 H 1 UNK 0.1717
104 H46 24.5108 -14.4264 2.2859 H 1 UNK 0.0703
105 H47 28.4456 -13.0379 1.6013 H 1 UNK 0.0679
106 H48 27.5657 -11.2528 0.1789 H 1 UNK 0.1382
107 H49 26.3060 -15.5712 3.3085 H 1 UNK 0.0278
108 H50 27.6469 -14.5432 3.7535 H 1 UNK 0.0278
109 H51 27.7732 -15.5896 2.3598 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 2 1
2 5 1 1
3 1 14 1
4 2 18 1
5 2 33 1
6 4 3 1
7 4 5 1
8 7 4 1
9 5 13 1
10 6 7 1
11 11 6 2
12 7 12 1
13 9 8 1
14 8 16 2
15 8 17 am
16 10 9 2
17 9 15 1
18 10 11 1
19 17 21 1
20 18 19 1
21 18 20 1
22 19 34 1
23 20 37 1
24 20 40 1
25 21 22 1
26 21 23 1
27 22 51 1
28 23 24 1
29 23 31 1
30 24 25 1
31 24 27 1
32 25 26 1
33 25 30 1
34 26 22 1
35 26 49 1
36 27 28 1
37 27 32 1
38 28 29 1
39 28 48 1
40 29 30 1
41 29 44 1
42 30 46 1
43 34 35 1
44 34 36 2
45 37 38 1
46 37 39 1
47 38 41 1
48 39 42 2
49 42 43 1
50 43 45 1
51 44 45 1
52 45 46 1
53 45 47 1
54 49 50 1
55 50 51 1
56 50 53 1
57 51 56 1
58 46 52 2
59 53 54 1
60 54 55 1
61 54 57 1
62 55 56 1
63 1 58 1
64 2 59 1
65 3 60 1
66 4 61 1
67 5 62 1
68 6 63 1
69 7 64 1
70 10 65 1
71 11 66 1
72 12 67 1
73 12 68 1
74 12 69 1
75 13 70 1
76 13 71 1
77 13 72 1
78 14 73 1
79 15 74 1
80 15 75 1
81 15 76 1
82 17 77 1
83 18 78 1
84 20 79 1
85 31 80 1
86 32 81 1
87 33 82 1
88 33 83 1
89 33 84 1
90 35 85 1
91 35 86 1
92 35 87 1
93 37 88 1
94 39 89 1
95 40 90 1
96 40 91 1
97 40 92 1
98 41 93 1
99 41 94 1
100 41 95 1
101 42 96 1
102 47 97 1
103 47 98 1
104 47 99 1
105 48 100 1
106 48 101 1
107 48 102 1
108 49 103 1
109 53 104 1
110 55 105 1
111 56 106 1
112 57 107 1
113 57 108 1
114 57 109 1
@<TRIPOS>MOLECULE
FDBD01067
33 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.0947 -2.3694 0.8733 Cl 1 UNK -0.0830
2 O 1.7758 -1.8776 1.0184 O.2 1 UNK -0.2907
3 N 0.6909 -1.4618 -1.4160 N.4 1 UNK 0.2379
4 C 0.7368 -0.2911 -0.5220 C.3 1 UNK 0.0742
5 C1 1.5947 0.7771 -1.2489 C.3 1 UNK 0.0047
6 C2 1.9769 1.9569 -0.3493 C.3 1 UNK -0.0465
7 C3 2.7523 1.4753 0.8732 C.3 1 UNK -0.0459
8 C4 1.5429 -0.7042 0.7252 C.2 1 UNK 0.1880
9 C5 1.9812 0.4187 1.6475 C.3 1 UNK 0.0121
10 C6 -0.6918 0.1244 -0.1500 C.ar 1 UNK 0.0288
11 C7 -1.5707 -0.7578 0.4790 C.ar 1 UNK 0.0502
12 C8 -1.1060 1.4205 -0.4574 C.ar 1 UNK -0.0511
13 C9 -0.0488 -1.1535 -2.6297 C.3 1 UNK -0.0436
14 C10 -2.8634 -0.3439 0.8002 C.ar 1 UNK -0.0429
15 C11 -2.3987 1.8344 -0.1361 C.ar 1 UNK -0.0612
16 C12 -3.2774 0.9521 0.4925 C.ar 1 UNK -0.0604
17 H 0.2335 -2.2346 -0.9324 H 1 UNK 0.2024
18 H1 1.6450 -1.7181 -1.6698 H 1 UNK 0.2024
19 H2 1.0378 1.1512 -2.0825 H 1 UNK 0.0331
20 H3 2.5035 0.3019 -1.5542 H 1 UNK 0.0331
21 H4 1.0866 2.4550 -0.0265 H 1 UNK 0.0268
22 H5 2.5967 2.6275 -0.9070 H 1 UNK 0.0268
23 H6 2.9386 2.3097 1.5166 H 1 UNK 0.0269
24 H7 3.6693 1.0390 0.5360 H 1 UNK 0.0269
25 H8 1.1169 0.8678 2.0904 H 1 UNK 0.0344
26 H9 2.6174 0.0138 2.4066 H 1 UNK 0.0344
27 H10 -0.4559 2.0732 -0.9226 H 1 UNK 0.0623
28 H11 -1.0526 -0.8828 -2.3766 H 1 UNK 0.0777
29 H12 -0.0611 -2.0123 -3.2678 H 1 UNK 0.0777
30 H13 0.4231 -0.3385 -3.1377 H 1 UNK 0.0777
31 H14 -3.5135 -0.9965 1.2655 H 1 UNK 0.0632
32 H15 -2.7050 2.7933 -0.3634 H 1 UNK 0.0618
33 H16 -4.2339 1.2582 0.7299 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 11 1
2 2 8 2
3 3 4 1
4 3 13 1
5 4 5 1
6 4 8 1
7 4 10 1
8 5 6 1
9 6 7 1
10 7 9 1
11 8 9 1
12 10 11 ar
13 10 12 ar
14 11 14 ar
15 12 15 ar
16 14 16 ar
17 15 16 ar
18 3 17 1
19 3 18 1
20 5 19 1
21 5 20 1
22 6 21 1
23 6 22 1
24 7 23 1
25 7 24 1
26 9 25 1
27 9 26 1
28 12 27 1
29 13 28 1
30 13 29 1
31 13 30 1
32 14 31 1
33 15 32 1
34 16 33 1
@<TRIPOS>MOLECULE
FDBD01068
65 69 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.7759 -0.7608 0.5222 O.3 1 UNK -0.3342
2 O1 -3.3869 -1.3090 -1.6741 O.3 1 UNK -0.3448
3 O2 1.0724 2.7608 1.0006 O.3 1 UNK -0.3914
4 O3 -4.7127 1.6283 -0.5333 O.2 1 UNK -0.2918
5 O4 -5.0191 1.9755 2.1845 O.3 1 UNK -0.3874
6 O5 6.3148 -1.8857 1.0585 O.2 1 UNK -0.2879
7 C -1.2594 1.0729 -0.1471 C.3 1 UNK 0.0121
8 C1 -0.4683 0.0786 -1.0273 C.3 1 UNK -0.0268
9 C2 1.0046 0.4676 -1.2127 C.3 1 UNK -0.0310
10 C3 -2.6687 0.4364 -0.2423 C.3 1 UNK 0.1637
11 C4 1.6978 0.5056 0.1957 C.3 1 UNK 0.0007
12 C5 -1.3553 -0.0913 -2.2628 C.3 1 UNK -0.0196
13 C6 -2.7912 -0.0147 -1.7018 C.3 1 UNK 0.0984
14 C7 -0.6125 1.0627 1.2507 C.3 1 UNK -0.0177
15 C8 0.9012 1.3688 1.2259 C.3 1 UNK 0.0600
16 C9 3.2468 0.7979 0.0855 C.3 1 UNK 0.0131
17 C10 1.7086 -0.5295 -2.1512 C.3 1 UNK -0.0458
18 C11 -1.3022 2.5120 -0.7289 C.3 1 UNK -0.0561
19 C12 3.2050 -0.2656 -2.2623 C.3 1 UNK -0.0302
20 C13 3.8323 -0.2276 -0.8923 C.2 1 UNK -0.0559
21 C14 -3.7920 1.3170 0.2209 C.2 1 UNK 0.1931
22 C15 -3.4736 -1.6913 -0.3034 C.3 1 UNK 0.1610
23 C16 3.5899 2.2087 -0.4445 C.3 1 UNK -0.0520
24 C17 3.8971 0.6843 1.4562 C.2 1 UNK -0.0701
25 C18 -2.8856 -3.0758 -0.1188 C.3 1 UNK -0.0018
26 C19 -3.7224 1.7932 1.6563 C.3 1 UNK 0.1053
27 C20 4.8134 -1.0865 -0.5739 C.2 1 UNK -0.0149
28 C21 4.8731 -0.1693 1.7801 C.2 1 UNK -0.0180
29 C22 5.4088 -1.1084 0.7778 C.2 1 UNK 0.1787
30 C23 -2.9782 -3.5391 1.3356 C.3 1 UNK -0.0513
31 C24 -2.3619 -4.9157 1.5261 C.3 1 UNK -0.0651
32 H 2.0191 2.9713 0.9820 H 1 UNK 0.2098
33 H1 -4.9541 2.2801 3.1031 H 1 UNK 0.2100
34 H2 -0.3071 -0.8837 -0.5880 H 1 UNK 0.0311
35 H3 1.0720 1.4357 -1.6634 H 1 UNK 0.0308
36 H4 1.6580 -0.4764 0.6188 H 1 UNK 0.0340
37 H5 -1.1793 -1.0373 -2.7307 H 1 UNK 0.0294
38 H6 -1.1650 0.6481 -3.0124 H 1 UNK 0.0294
39 H7 -3.3793 0.6442 -2.3059 H 1 UNK 0.0630
40 H8 -0.7562 0.0951 1.6843 H 1 UNK 0.0297
41 H9 -1.0826 1.8350 1.8230 H 1 UNK 0.0297
42 H10 1.3149 1.0975 2.1747 H 1 UNK 0.0596
43 H11 1.2726 -0.4511 -3.1252 H 1 UNK 0.0271
44 H12 1.5798 -1.5096 -1.7416 H 1 UNK 0.0271
45 H13 -1.7551 2.4916 -1.6981 H 1 UNK 0.0236
46 H14 -0.3060 2.8942 -0.8087 H 1 UNK 0.0236
47 H15 -1.8750 3.1419 -0.0808 H 1 UNK 0.0236
48 H16 3.3626 0.6742 -2.7489 H 1 UNK 0.0310
49 H17 3.6561 -1.0524 -2.8301 H 1 UNK 0.0310
50 H18 -4.5045 -1.6990 -0.0168 H 1 UNK 0.0910
51 H19 3.1537 2.3419 -1.4124 H 1 UNK 0.0241
52 H20 4.6523 2.3148 -0.5144 H 1 UNK 0.0241
53 H21 3.2012 2.9460 0.2264 H 1 UNK 0.0241
54 H22 3.5568 1.3180 2.1962 H 1 UNK 0.0582
55 H23 -1.8568 -3.0578 -0.4124 H 1 UNK 0.0314
56 H24 -3.4444 -3.7593 -0.7233 H 1 UNK 0.0314
57 H25 -3.2031 1.0648 2.2433 H 1 UNK 0.0637
58 H26 -3.2048 2.7293 1.6837 H 1 UNK 0.0637
59 H27 5.1592 -1.7457 -1.2887 H 1 UNK 0.0655
60 H28 5.2546 -0.1711 2.7390 H 1 UNK 0.0653
61 H29 -4.0083 -3.5773 1.6227 H 1 UNK 0.0264
62 H30 -2.4371 -2.8438 1.9428 H 1 UNK 0.0264
63 H31 -2.8887 -5.6284 0.9266 H 1 UNK 0.0230
64 H32 -2.4291 -5.1971 2.5562 H 1 UNK 0.0230
65 H33 -1.3341 -4.8905 1.2295 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 10 1
2 1 22 1
3 2 13 1
4 2 22 1
5 3 15 1
6 4 21 2
7 5 26 1
8 6 29 2
9 7 8 1
10 7 10 1
11 7 14 1
12 7 18 1
13 8 9 1
14 8 12 1
15 9 11 1
16 9 17 1
17 10 13 1
18 10 21 1
19 11 15 1
20 11 16 1
21 12 13 1
22 14 15 1
23 16 20 1
24 16 23 1
25 16 24 1
26 17 19 1
27 19 20 1
28 20 27 2
29 21 26 1
30 22 25 1
31 24 28 2
32 25 30 1
33 27 29 1
34 28 29 1
35 30 31 1
36 3 32 1
37 5 33 1
38 8 34 1
39 9 35 1
40 11 36 1
41 12 37 1
42 12 38 1
43 13 39 1
44 14 40 1
45 14 41 1
46 15 42 1
47 17 43 1
48 17 44 1
49 18 45 1
50 18 46 1
51 18 47 1
52 19 48 1
53 19 49 1
54 22 50 1
55 23 51 1
56 23 52 1
57 23 53 1
58 24 54 1
59 25 55 1
60 25 56 1
61 26 57 1
62 26 58 1
63 27 59 1
64 28 60 1
65 30 61 1
66 30 62 1
67 31 63 1
68 31 64 1
69 31 65 1
@<TRIPOS>MOLECULE
FDBD01069
21 22 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.0461 10.3788 -0.6100 O.2 1 UNK -0.2628
2 C 5.6585 9.3998 -0.2126 C.ar 1 UNK 0.3075
3 C1 7.1595 9.4357 -0.1278 C.ar 1 UNK 0.2604
4 C2 7.8295 8.3200 0.3169 C.ar 1 UNK 0.3039
5 N 9.1434 8.5936 0.3022 N.ar 1 UNK -0.0239
6 C3 9.2957 9.8660 -0.1412 C.ar 1 UNK 0.2898
7 H 10.1946 10.3597 -0.2566 H 1 UNK 0.1624
8 N1 7.1250 7.1554 0.6946 N.ar 1 UNK -0.2570
9 C4 7.8538 5.9950 1.1741 C.3 1 UNK 0.0201
10 H1 7.5469 5.7692 2.1740 H 1 UNK 0.0458
11 H2 7.6483 5.1578 0.5403 H 1 UNK 0.0458
12 H3 8.9034 6.2028 1.1615 H 1 UNK 0.0458
13 C5 5.7660 7.1387 0.6165 C.ar 1 UNK 0.3347
14 O1 5.1602 6.1311 0.9479 O.2 1 UNK -0.2462
15 N2 8.0710 10.3813 -0.4076 N.ar 1 UNK -0.2344
16 H4 7.8832 11.2867 -0.7457 H 1 UNK 0.3111
17 N3 5.0770 8.2366 0.1759 N.ar 1 UNK -0.2603
18 C6 3.6249 8.1590 0.1257 C.3 1 UNK 0.0197
19 H5 3.3326 7.3664 -0.5309 H 1 UNK 0.0458
20 H6 3.2438 7.9680 1.1071 H 1 UNK 0.0458
21 H7 3.2305 9.0856 -0.2360 H 1 UNK 0.0458
@<TRIPOS>BOND
1 2 1 2
2 13 14 2
3 4 8 ar
4 8 13 ar
5 8 9 1
6 17 2 ar
7 13 17 ar
8 17 18 1
9 15 3 ar
10 6 15 ar
11 5 4 ar
12 5 6 ar
13 4 3 ar
14 3 2 ar
15 15 16 1
16 9 12 1
17 9 11 1
18 9 10 1
19 18 21 1
20 18 20 1
21 18 19 1
22 6 7 1
@<TRIPOS>MOLECULE
FDBD01070
53 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 4.0306 0.6729 1.5993 S.3 1 UNK -0.0843
2 O -6.3585 -0.2356 -0.3303 O.3 1 UNK -0.3723
3 O1 -9.0967 0.2584 -0.0344 O.3 1 UNK -0.3927
4 N -2.8439 0.1445 0.7124 N.4 1 UNK 0.2422
5 N1 -0.0176 -0.1886 0.6495 N.pl3 1 UNK -0.2097
6 N2 1.9445 -1.3470 0.3851 N.2 1 UNK -0.0404
7 C -2.2339 -0.9172 -0.1015 C.3 1 UNK 0.0052
8 C1 -1.9518 1.3109 0.7821 C.3 1 UNK 0.0052
9 C2 -0.8885 -1.3490 0.4842 C.3 1 UNK 0.1204
10 C3 -0.5999 0.9290 1.3874 C.3 1 UNK 0.1204
11 C4 -4.1461 0.5255 0.1672 C.3 1 UNK -0.0076
12 C5 1.2900 -0.2176 0.3051 C.2 1 UNK 0.3226
13 C6 -5.1042 -0.6547 0.1911 C.3 1 UNK 0.0876
14 C7 1.8761 1.0835 -0.1394 C.ar 1 UNK 0.0793
15 C8 3.0594 1.5939 0.4169 C.ar 1 UNK 0.0277
16 C9 1.1699 1.8319 -1.0914 C.ar 1 UNK -0.0458
17 C10 3.2952 -1.5149 0.0330 C.ar 1 UNK 0.1900
18 C11 4.3479 -0.7446 0.5582 C.ar 1 UNK 0.0634
19 C12 3.5175 2.8555 0.0143 C.ar 1 UNK -0.0472
20 C13 -7.3026 -1.2977 -0.3350 C.3 1 UNK 0.0710
21 C14 1.6407 3.0823 -1.4893 C.ar 1 UNK -0.0609
22 C15 2.8107 3.5950 -0.9349 C.ar 1 UNK -0.0607
23 C16 3.6090 -2.5890 -0.8134 C.ar 1 UNK -0.0097
24 C17 5.6767 -1.0475 0.2284 C.ar 1 UNK -0.0438
25 C18 -8.6224 -0.7843 -0.8776 C.3 1 UNK 0.0676
26 C19 4.9323 -2.8825 -1.1451 C.ar 1 UNK -0.0576
27 C20 5.9658 -2.1130 -0.6220 C.ar 1 UNK -0.0604
28 H -9.9412 0.5916 -0.3760 H 1 UNK 0.2095
29 H1 -2.9849 -0.2123 1.6575 H 1 UNK 0.2037
30 H2 -2.0823 -0.5528 -1.0961 H 1 UNK 0.0852
31 H3 -2.8904 -1.7621 -0.1091 H 1 UNK 0.0852
32 H4 -2.4074 2.0645 1.3899 H 1 UNK 0.0852
33 H5 -1.7907 1.6777 -0.2101 H 1 UNK 0.0852
34 H6 -1.0486 -1.8098 1.4365 H 1 UNK 0.0780
35 H7 -0.4230 -2.0441 -0.1829 H 1 UNK 0.0780
36 H8 0.0607 1.7692 1.3366 H 1 UNK 0.0780
37 H9 -0.7422 0.6390 2.4075 H 1 UNK 0.0780
38 H10 -4.0211 0.8561 -0.8427 H 1 UNK 0.0837
39 H11 -4.5538 1.3120 0.7673 H 1 UNK 0.0837
40 H12 -4.7121 -1.4487 -0.4094 H 1 UNK 0.0613
41 H13 -5.2258 -1.0046 1.1949 H 1 UNK 0.0613
42 H14 0.2993 1.4563 -1.4987 H 1 UNK 0.0626
43 H15 4.3836 3.2404 0.4226 H 1 UNK 0.0629
44 H16 -7.4412 -1.6586 0.6627 H 1 UNK 0.0583
45 H17 -6.9449 -2.0959 -0.9513 H 1 UNK 0.0583
46 H18 1.1220 3.6282 -2.1950 H 1 UNK 0.0618
47 H19 3.1555 4.5230 -1.2264 H 1 UNK 0.0618
48 H20 2.8485 -3.1717 -1.1970 H 1 UNK 0.0661
49 H21 6.4446 -0.4784 0.6175 H 1 UNK 0.0630
50 H22 -8.4802 -0.4072 -1.8688 H 1 UNK 0.0580
51 H23 -9.3365 -1.5807 -0.9035 H 1 UNK 0.0580
52 H24 5.1438 -3.6698 -1.7779 H 1 UNK 0.0619
53 H25 6.9453 -2.3307 -0.8632 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 15 1
2 1 18 1
3 2 13 1
4 2 20 1
5 3 25 1
6 4 7 1
7 4 8 1
8 4 11 1
9 5 9 1
10 5 10 1
11 5 12 1
12 6 12 2
13 6 17 1
14 7 9 1
15 8 10 1
16 11 13 1
17 12 14 1
18 14 15 ar
19 14 16 ar
20 15 19 ar
21 16 21 ar
22 17 18 ar
23 17 23 ar
24 18 24 ar
25 19 22 ar
26 20 25 1
27 21 22 ar
28 23 26 ar
29 24 27 ar
30 26 27 ar
31 3 28 1
32 4 29 1
33 7 30 1
34 7 31 1
35 8 32 1
36 8 33 1
37 9 34 1
38 9 35 1
39 10 36 1
40 10 37 1
41 11 38 1
42 11 39 1
43 13 40 1
44 13 41 1
45 16 42 1
46 19 43 1
47 20 44 1
48 20 45 1
49 21 46 1
50 22 47 1
51 23 48 1
52 24 49 1
53 25 50 1
54 25 51 1
55 26 52 1
56 27 53 1
@<TRIPOS>MOLECULE
FDBD01071
154 159 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 7.3439 2.1701 -0.4648 O.3 1 UNK -0.4644
2 O1 15.4145 -2.1056 -0.4228 O.3 1 UNK -0.4644
3 O2 -2.5664 3.5213 -1.4533 O.3 1 UNK -0.4914
4 O3 25.2585 -3.5588 -1.5912 O.3 1 UNK -0.4914
5 O4 -2.4855 0.8629 -0.5508 O.3 1 UNK -0.4914
6 O5 25.2223 -0.8937 -0.7013 O.3 1 UNK -0.4914
7 O6 2.0969 10.0387 1.0810 O.3 1 UNK -0.4913
8 O7 20.4758 -10.1848 0.7693 O.3 1 UNK -0.4913
9 O8 -2.0931 8.0722 -0.3114 O.3 1 UNK -0.4913
10 O9 24.7709 -8.0493 0.1753 O.3 1 UNK -0.4913
11 O10 -0.6698 10.2247 0.6928 O.3 1 UNK -0.4885
12 O11 23.2727 -10.2980 0.7838 O.3 1 UNK -0.4885
13 O12 8.5083 4.0789 -0.8067 O.2 1 UNK -0.2508
14 O13 14.2175 -4.0173 -0.5837 O.2 1 UNK -0.2508
15 N 3.1780 3.6897 0.7192 N.4 1 UNK 0.2471
16 N1 19.5725 -3.6671 0.7198 N.4 1 UNK 0.2471
17 C 1.9192 4.4031 0.4311 C.3 1 UNK 0.0110
18 C1 20.8228 -4.3957 0.4324 C.3 1 UNK 0.0110
19 C2 2.9501 2.7486 1.8306 C.3 1 UNK -0.0257
20 C3 19.8205 -2.7081 1.8115 C.3 1 UNK -0.0257
21 C4 3.6673 2.9953 -0.4884 C.3 1 UNK -0.0266
22 C5 19.0763 -2.9923 -0.4962 C.3 1 UNK -0.0266
23 C6 0.7497 3.4499 0.1733 C.ar 1 UNK 0.0076
24 C7 21.9884 -3.4522 0.1251 C.ar 1 UNK 0.0076
25 C8 1.9884 1.6094 1.4324 C.3 1 UNK 0.0133
26 C9 20.7887 -1.5850 1.3850 C.3 1 UNK 0.0133
27 C10 4.1748 4.6746 1.1689 C.3 1 UNK -0.0407
28 C11 18.5721 -4.6340 1.1996 C.3 1 UNK -0.0407
29 C12 2.0781 5.4187 -0.7207 C.3 1 UNK 0.0202
30 C13 20.6381 -5.4441 -0.6859 C.3 1 UNK 0.0202
31 C14 0.7855 2.1369 0.6526 C.ar 1 UNK -0.0302
32 C15 21.9706 -2.1325 0.5871 C.ar 1 UNK -0.0302
33 C16 4.9297 2.1516 -0.2185 C.3 1 UNK 0.0219
34 C17 17.8365 -2.1150 -0.2282 C.3 1 UNK 0.0219
35 C18 -0.3669 3.8881 -0.5428 C.ar 1 UNK -0.0075
36 C19 23.0824 -3.9036 -0.6176 C.ar 1 UNK -0.0075
37 C20 1.3496 6.7048 -0.3499 C.ar 1 UNK -0.0346
38 C21 21.3359 -6.7386 -0.2847 C.ar 1 UNK -0.0346
39 C22 -0.2949 1.2832 0.4175 C.ar 1 UNK -0.0125
40 C23 23.0507 -1.2887 0.3178 C.ar 1 UNK -0.0125
41 C24 6.1849 3.0131 -0.4462 C.3 1 UNK 0.0973
42 C25 16.5611 -2.9644 -0.3743 C.3 1 UNK 0.0973
43 C26 -1.4549 3.0413 -0.7637 C.ar 1 UNK 0.1620
44 C27 24.1696 -3.0656 -0.8749 C.ar 1 UNK 0.1620
45 C28 -1.4147 1.7230 -0.2965 C.ar 1 UNK 0.1618
46 C29 24.1507 -1.7434 -0.4171 C.ar 1 UNK 0.1618
47 C30 -0.0310 6.8056 -0.5286 C.ar 1 UNK -0.0127
48 C31 22.7299 -6.8002 -0.2458 C.ar 1 UNK -0.0127
49 C32 2.0611 7.7860 0.1728 C.ar 1 UNK -0.0127
50 C33 20.5847 -7.8678 0.0461 C.ar 1 UNK -0.0127
51 C34 1.3949 8.9613 0.5354 C.ar 1 UNK 0.1654
52 C35 21.2212 -9.0571 0.4171 C.ar 1 UNK 0.1654
53 C36 -0.7078 7.9730 -0.1639 C.ar 1 UNK 0.1654
54 C37 23.3770 -7.9833 0.1222 C.ar 1 UNK 0.1654
55 C38 0.0097 9.0556 0.3540 C.ar 1 UNK 0.2035
56 C39 22.6200 -9.1153 0.4397 C.ar 1 UNK 0.2035
57 C40 8.4684 2.8663 -0.6636 C.2 1 UNK 0.3074
58 C41 14.2761 -2.7981 -0.5382 C.2 1 UNK 0.3074
59 C42 -3.7868 3.3415 -0.7265 C.3 1 UNK 0.0790
60 C43 26.5055 -3.3592 -0.9163 C.3 1 UNK 0.0790
61 C44 -2.3544 -0.4544 -0.0019 C.3 1 UNK 0.0790
62 C45 25.1397 0.4106 -0.1129 C.3 1 UNK 0.0790
63 C46 9.7234 2.0442 -0.7060 C.3 1 UNK 0.0483
64 C47 13.0302 -1.9650 -0.6162 C.3 1 UNK 0.0483
65 C48 9.9502 1.3659 0.6578 C.3 1 UNK -0.0247
66 C49 12.8072 -1.2294 0.7179 C.3 1 UNK -0.0247
67 C50 3.5129 9.8498 1.1973 C.3 1 UNK 0.0790
68 C51 19.0544 -10.0380 0.6587 C.3 1 UNK 0.0790
69 C52 -2.7433 6.8758 -0.7603 C.3 1 UNK 0.0790
70 C53 25.4486 -6.8256 -0.1392 C.3 1 UNK 0.0790
71 C54 -0.1228 11.3867 0.0597 C.3 1 UNK 0.0791
72 C55 22.8586 -11.4113 -0.0160 C.3 1 UNK 0.0791
73 C56 11.3096 0.7308 0.6728 C.2 1 UNK -0.0874
74 C57 11.4469 -0.5965 0.7075 C.2 1 UNK -0.0874
75 H 1.6827 4.9552 1.3166 H 1 UNK 0.0908
76 H1 21.0749 -4.9244 1.3278 H 1 UNK 0.0908
77 H2 2.5294 3.2837 2.6562 H 1 UNK 0.0818
78 H3 3.8909 2.3116 2.0931 H 1 UNK 0.0818
79 H4 20.2442 -3.2325 2.6424 H 1 UNK 0.0818
80 H5 18.8863 -2.2573 2.0741 H 1 UNK 0.0818
81 H6 3.8974 3.7269 -1.2345 H 1 UNK 0.0816
82 H7 2.8959 2.3286 -0.8131 H 1 UNK 0.0816
83 H8 18.8182 -3.7373 -1.2196 H 1 UNK 0.0816
84 H9 19.8557 -2.3499 -0.8493 H 1 UNK 0.0816
85 H10 1.6409 1.1222 2.3194 H 1 UNK 0.0365
86 H11 2.5208 0.9255 0.8048 H 1 UNK 0.0365
87 H12 21.1588 -1.0947 2.2611 H 1 UNK 0.0365
88 H13 20.2526 -0.9008 0.7610 H 1 UNK 0.0365
89 H14 3.8136 5.1736 2.0438 H 1 UNK 0.0778
90 H15 4.3427 5.3919 0.3929 H 1 UNK 0.0778
91 H16 5.0928 4.1744 1.3969 H 1 UNK 0.0778
92 H17 18.9384 -5.1188 2.0804 H 1 UNK 0.0778
93 H18 18.3896 -5.3650 0.4399 H 1 UNK 0.0778
94 H19 17.6610 -4.1212 1.4274 H 1 UNK 0.0778
95 H20 1.6575 5.0135 -1.6172 H 1 UNK 0.0372
96 H21 3.1158 5.6239 -0.8821 H 1 UNK 0.0372
97 H22 21.0647 -5.0753 -1.5953 H 1 UNK 0.0372
98 H23 19.5948 -5.6306 -0.8330 H 1 UNK 0.0372
99 H24 4.9472 1.3139 -0.8840 H 1 UNK 0.0350
100 H25 4.9156 1.8047 0.7936 H 1 UNK 0.0350
101 H26 17.8109 -1.3101 -0.9327 H 1 UNK 0.0350
102 H27 17.8886 -1.7203 0.7650 H 1 UNK 0.0350
103 H28 -0.3879 4.8509 -0.9136 H 1 UNK 0.0660
104 H29 23.0871 -4.8695 -0.9810 H 1 UNK 0.0660
105 H30 -0.2667 0.3156 0.7751 H 1 UNK 0.0658
106 H31 23.0370 -0.3171 0.6655 H 1 UNK 0.0658
107 H32 6.1012 3.5256 -1.3817 H 1 UNK 0.0699
108 H33 6.2758 3.7283 0.3445 H 1 UNK 0.0699
109 H34 16.6158 -3.5367 -1.2767 H 1 UNK 0.0699
110 H35 16.4757 -3.6243 0.4636 H 1 UNK 0.0699
111 H36 -0.5552 6.0136 -0.9323 H 1 UNK 0.0658
112 H37 23.2866 -5.9664 -0.4905 H 1 UNK 0.0658
113 H38 3.0839 7.7179 0.2923 H 1 UNK 0.0658
114 H39 19.5540 -7.8250 0.0168 H 1 UNK 0.0658
115 H40 -4.6037 3.7263 -1.3005 H 1 UNK 0.0660
116 H41 -3.7276 3.8648 0.2049 H 1 UNK 0.0660
117 H42 -3.9411 2.2991 -0.5408 H 1 UNK 0.0660
118 H43 27.3009 -3.7564 -1.5117 H 1 UNK 0.0660
119 H44 26.4835 -3.8598 0.0291 H 1 UNK 0.0660
120 H45 26.6640 -2.3123 -0.7620 H 1 UNK 0.0660
121 H46 -3.2201 -1.0321 -0.2503 H 1 UNK 0.0660
122 H47 -2.2620 -0.3898 1.0621 H 1 UNK 0.0660
123 H48 -1.4832 -0.9248 -0.4077 H 1 UNK 0.0660
124 H49 26.0019 0.9813 -0.3882 H 1 UNK 0.0660
125 H50 25.0977 0.3193 0.9524 H 1 UNK 0.0660
126 H51 24.2579 0.9049 -0.4636 H 1 UNK 0.0660
127 H52 10.5557 2.6782 -0.9300 H 1 UNK 0.0380
128 H53 9.6279 1.2932 -1.4621 H 1 UNK 0.0380
129 H54 12.1916 -2.5987 -0.8164 H 1 UNK 0.0380
130 H55 13.1359 -1.2460 -1.4015 H 1 UNK 0.0380
131 H56 9.2030 0.6159 0.8132 H 1 UNK 0.0312
132 H57 9.8857 2.0958 1.4375 H 1 UNK 0.0312
133 H58 13.5537 -0.4725 0.8390 H 1 UNK 0.0312
134 H59 12.8756 -1.9242 1.5287 H 1 UNK 0.0312
135 H60 3.9558 10.7258 1.6233 H 1 UNK 0.0660
136 H61 3.9302 9.6747 0.2277 H 1 UNK 0.0660
137 H62 3.7098 9.0080 1.8277 H 1 UNK 0.0660
138 H63 18.5779 -10.9509 0.9492 H 1 UNK 0.0660
139 H64 18.7973 -9.8081 -0.3542 H 1 UNK 0.0660
140 H65 18.7268 -9.2454 1.2985 H 1 UNK 0.0660
141 H66 -3.7957 7.0509 -0.8419 H 1 UNK 0.0660
142 H67 -2.5662 6.0885 -0.0577 H 1 UNK 0.0660
143 H68 -2.3533 6.5951 -1.7163 H 1 UNK 0.0660
144 H69 26.5058 -6.9759 -0.0718 H 1 UNK 0.0660
145 H70 25.1516 -6.0654 0.5527 H 1 UNK 0.0660
146 H71 25.1942 -6.5223 -1.1333 H 1 UNK 0.0660
147 H72 -0.6815 12.2501 0.3550 H 1 UNK 0.0660
148 H73 -0.1772 11.2729 -1.0028 H 1 UNK 0.0660
149 H74 0.8991 11.5054 0.3538 H 1 UNK 0.0660
150 H75 23.3898 -12.2880 0.2908 H 1 UNK 0.0660
151 H76 23.0689 -11.2088 -1.0454 H 1 UNK 0.0660
152 H77 21.8077 -11.5690 0.1090 H 1 UNK 0.0660
153 H78 12.1505 1.3288 0.6560 H 1 UNK 0.0569
154 H79 10.6065 -1.1951 0.7274 H 1 UNK 0.0569
@<TRIPOS>BOND
1 1 41 1
2 57 1 1
3 2 42 1
4 58 2 1
5 43 3 1
6 3 59 1
7 44 4 1
8 4 60 1
9 45 5 1
10 5 61 1
11 46 6 1
12 6 62 1
13 51 7 1
14 7 67 1
15 52 8 1
16 8 68 1
17 53 9 1
18 9 69 1
19 54 10 1
20 10 70 1
21 55 11 1
22 11 71 1
23 56 12 1
24 12 72 1
25 57 13 2
26 58 14 2
27 15 17 1
28 15 19 1
29 21 15 1
30 15 27 1
31 16 18 1
32 16 20 1
33 22 16 1
34 16 28 1
35 17 23 1
36 17 29 1
37 18 24 1
38 18 30 1
39 19 25 1
40 20 26 1
41 33 21 1
42 34 22 1
43 23 31 ar
44 23 35 ar
45 24 32 ar
46 24 36 ar
47 25 31 1
48 26 32 1
49 29 37 1
50 30 38 1
51 31 39 ar
52 32 40 ar
53 41 33 1
54 42 34 1
55 35 43 ar
56 36 44 ar
57 37 47 ar
58 37 49 ar
59 38 48 ar
60 38 50 ar
61 39 45 ar
62 40 46 ar
63 43 45 ar
64 44 46 ar
65 47 53 ar
66 48 54 ar
67 49 51 ar
68 50 52 ar
69 51 55 ar
70 52 56 ar
71 53 55 ar
72 54 56 ar
73 63 57 1
74 64 58 1
75 65 63 1
76 66 64 1
77 73 65 1
78 74 66 1
79 73 74 2
80 17 75 1
81 18 76 1
82 19 77 1
83 19 78 1
84 20 79 1
85 20 80 1
86 21 81 1
87 21 82 1
88 22 83 1
89 22 84 1
90 25 85 1
91 25 86 1
92 26 87 1
93 26 88 1
94 27 89 1
95 27 90 1
96 27 91 1
97 28 92 1
98 28 93 1
99 28 94 1
100 29 95 1
101 29 96 1
102 30 97 1
103 30 98 1
104 33 99 1
105 33 100 1
106 34 101 1
107 34 102 1
108 35 103 1
109 36 104 1
110 39 105 1
111 40 106 1
112 41 107 1
113 41 108 1
114 42 109 1
115 42 110 1
116 47 111 1
117 48 112 1
118 49 113 1
119 50 114 1
120 59 115 1
121 59 116 1
122 59 117 1
123 60 118 1
124 60 119 1
125 60 120 1
126 61 121 1
127 61 122 1
128 61 123 1
129 62 124 1
130 62 125 1
131 62 126 1
132 63 127 1
133 63 128 1
134 64 129 1
135 64 130 1
136 65 131 1
137 65 132 1
138 66 133 1
139 66 134 1
140 67 135 1
141 67 136 1
142 67 137 1
143 68 138 1
144 68 139 1
145 68 140 1
146 69 141 1
147 69 142 1
148 69 143 1
149 70 144 1
150 70 145 1
151 70 146 1
152 71 147 1
153 71 148 1
154 71 149 1
155 72 150 1
156 72 151 1
157 72 152 1
158 73 153 1
159 74 154 1
@<TRIPOS>MOLECULE
FDBD01072
58 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.2622 -1.5462 -0.6022 O.3 1 UNK -0.4603
2 O1 1.0647 -3.2930 -2.1011 O.2 1 UNK -0.2512
3 N 2.4939 0.7223 1.0872 N.4 1 UNK 0.2329
4 C -0.5010 0.0337 0.1856 C.3 1 UNK 0.0626
5 C1 0.1705 -0.0058 1.6233 C.3 1 UNK 0.0071
6 C2 -0.1556 -1.3730 -0.4962 C.3 1 UNK 0.1165
7 C3 1.6862 -0.3184 1.7269 C.3 1 UNK -0.0230
8 C4 0.1677 1.2135 -0.5882 C.ar 1 UNK -0.0332
9 C5 -2.0551 0.1493 0.2241 C.ar 1 UNK -0.0332
10 C6 -0.7580 -2.6285 0.1740 C.3 1 UNK -0.0173
11 C7 2.1091 -0.4181 3.1957 C.3 1 UNK -0.0216
12 C8 -0.0453 2.4731 -0.1179 C.ar 1 UNK -0.0576
13 C9 -2.7157 0.1612 -0.9675 C.ar 1 UNK -0.0576
14 C10 0.9188 0.9025 -1.6801 C.ar 1 UNK -0.0576
15 C11 -2.6509 0.2304 1.4467 C.ar 1 UNK -0.0576
16 C12 -2.2839 -2.5988 0.1756 C.3 1 UNK -0.0619
17 C13 3.9142 0.3859 1.1681 C.3 1 UNK -0.0431
18 C14 2.2381 2.0199 1.7095 C.3 1 UNK -0.0431
19 C15 0.5522 3.5273 -0.8089 C.ar 1 UNK -0.0615
20 C16 -4.1063 0.2644 -0.9331 C.ar 1 UNK -0.0615
21 C17 1.5163 1.9567 -2.3711 C.ar 1 UNK -0.0615
22 C18 -4.0416 0.3334 1.4810 C.ar 1 UNK -0.0615
23 C19 1.6666 -2.6904 -1.2227 C.2 1 UNK 0.3042
24 C20 1.3330 3.2691 -1.9353 C.ar 1 UNK -0.0617
25 C21 -4.7692 0.3504 0.2910 C.ar 1 UNK -0.0617
26 C22 2.9891 -3.1210 -0.6646 C.3 1 UNK 0.0332
27 H 2.2312 0.7791 0.1032 H 1 UNK 0.2030
28 H1 -0.3449 -0.7516 2.1916 H 1 UNK 0.0333
29 H2 0.0870 1.0003 1.9778 H 1 UNK 0.0333
30 H3 -0.6249 -1.3063 -1.4555 H 1 UNK 0.0746
31 H4 1.8506 -1.2497 1.2263 H 1 UNK 0.0849
32 H5 -0.4124 -2.6798 1.1853 H 1 UNK 0.0298
33 H6 -0.4445 -3.4848 -0.3859 H 1 UNK 0.0298
34 H7 1.9382 0.5203 3.6805 H 1 UNK 0.0284
35 H8 3.1489 -0.6643 3.2516 H 1 UNK 0.0284
36 H9 1.5356 -1.1800 3.6810 H 1 UNK 0.0284
37 H10 -0.6266 2.6416 0.7180 H 1 UNK 0.0621
38 H11 -2.2060 0.0963 -1.8625 H 1 UNK 0.0621
39 H12 1.0415 -0.0758 -1.9850 H 1 UNK 0.0621
40 H13 -2.0939 0.2162 2.3153 H 1 UNK 0.0621
41 H14 -2.6235 -1.7494 0.7306 H 1 UNK 0.0231
42 H15 -2.6576 -3.4934 0.6284 H 1 UNK 0.0231
43 H16 -2.6404 -2.5328 -0.8311 H 1 UNK 0.0231
44 H17 4.2077 0.3220 2.1951 H 1 UNK 0.0777
45 H18 4.4889 1.1448 0.6795 H 1 UNK 0.0777
46 H19 4.0857 -0.5553 0.6890 H 1 UNK 0.0777
47 H20 2.5084 1.9788 2.7440 H 1 UNK 0.0777
48 H21 1.1989 2.2590 1.6216 H 1 UNK 0.0777
49 H22 2.8198 2.7718 1.2185 H 1 UNK 0.0777
50 H23 0.4165 4.4983 -0.4866 H 1 UNK 0.0618
51 H24 -4.6447 0.2771 -1.8134 H 1 UNK 0.0618
52 H25 2.0939 1.7657 -3.2047 H 1 UNK 0.0618
53 H26 -4.5321 0.3970 2.3867 H 1 UNK 0.0618
54 H27 1.7752 4.0490 -2.4464 H 1 UNK 0.0618
55 H28 -5.7981 0.4266 0.3164 H 1 UNK 0.0618
56 H29 3.3011 -2.4279 0.0885 H 1 UNK 0.0342
57 H30 3.7161 -3.1464 -1.4493 H 1 UNK 0.0342
58 H31 2.8943 -4.0962 -0.2345 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 6 1
2 1 23 1
3 2 23 2
4 3 7 1
5 3 17 1
6 3 18 1
7 4 5 1
8 4 6 1
9 4 8 1
10 4 9 1
11 5 7 1
12 6 10 1
13 7 11 1
14 8 12 ar
15 8 14 ar
16 9 13 ar
17 9 15 ar
18 10 16 1
19 12 19 ar
20 13 20 ar
21 14 21 ar
22 15 22 ar
23 19 24 ar
24 20 25 ar
25 21 24 ar
26 22 25 ar
27 23 26 1
28 3 27 1
29 5 28 1
30 5 29 1
31 6 30 1
32 7 31 1
33 10 32 1
34 10 33 1
35 11 34 1
36 11 35 1
37 11 36 1
38 12 37 1
39 13 38 1
40 14 39 1
41 15 40 1
42 16 41 1
43 16 42 1
44 16 43 1
45 17 44 1
46 17 45 1
47 17 46 1
48 18 47 1
49 18 48 1
50 18 49 1
51 19 50 1
52 20 51 1
53 21 52 1
54 22 53 1
55 24 54 1
56 25 55 1
57 26 56 1
58 26 57 1
59 26 58 1
@<TRIPOS>MOLECULE
FDBD01073
55 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.2601 -3.4925 0.6101 O.2 1 UNK -0.2699
2 O1 -5.5682 -0.2317 -0.1082 O.3 1 UNK -0.4951
3 N 0.6082 2.8910 -0.8451 N.4 1 UNK 0.2352
4 N1 0.6456 -1.4477 -0.1142 N.am 1 UNK -0.2813
5 C 1.9012 2.9854 -0.1390 C.3 1 UNK -0.0208
6 C1 1.8728 3.9499 1.0610 C.3 1 UNK -0.0095
7 C2 0.7073 3.6794 2.0075 C.3 1 UNK -0.0432
8 C3 -0.5218 2.6444 0.0630 C.3 1 UNK -0.0319
9 C4 -0.6074 3.6175 1.2400 C.3 1 UNK -0.0123
10 C5 2.3791 1.5866 0.2760 C.3 1 UNK -0.0056
11 C6 2.4456 0.6557 -0.9284 C.3 1 UNK -0.0208
12 C7 0.3680 4.0556 -1.6980 C.3 1 UNK -0.0428
13 C8 2.9235 -0.7172 -0.5299 C.ar 1 UNK -0.0260
14 C9 2.0198 -1.6983 -0.1458 C.ar 1 UNK 0.0369
15 C10 4.2878 -0.9747 -0.5572 C.ar 1 UNK -0.0568
16 C11 2.4886 -2.9606 0.2180 C.ar 1 UNK -0.0402
17 C12 4.7565 -2.2371 -0.1932 C.ar 1 UNK -0.0614
18 C13 3.8570 -3.2301 0.1945 C.ar 1 UNK -0.0600
19 C14 -0.3816 -2.3268 0.2489 C.2 1 UNK 0.2483
20 C15 -1.7571 -1.7715 0.1531 C.ar 1 UNK 0.0372
21 C16 -2.7404 -2.2868 0.9714 C.ar 1 UNK -0.0462
22 C17 -2.0054 -0.7593 -0.7501 C.ar 1 UNK -0.0462
23 C18 -4.0313 -1.7657 0.8825 C.ar 1 UNK -0.0192
24 C19 -3.2962 -0.2382 -0.8390 C.ar 1 UNK -0.0192
25 C20 -4.3092 -0.7414 -0.0227 C.ar 1 UNK 0.1201
26 C21 -5.7824 0.8140 -1.0551 C.3 1 UNK 0.0788
27 H 0.6752 2.0733 -1.4512 H 1 UNK 0.2033
28 H1 0.3654 -0.5421 -0.3798 H 1 UNK 0.1551
29 H2 2.6040 3.4057 -0.8277 H 1 UNK 0.0851
30 H3 1.7896 4.9513 0.6932 H 1 UNK 0.0320
31 H4 2.7776 3.8046 1.6134 H 1 UNK 0.0320
32 H5 0.6541 4.4647 2.7323 H 1 UNK 0.0269
33 H6 0.8680 2.7382 2.4905 H 1 UNK 0.0269
34 H7 -0.4272 1.6529 0.4541 H 1 UNK 0.0814
35 H8 -1.4132 2.7810 -0.5129 H 1 UNK 0.0814
36 H9 -0.8398 4.5936 0.8684 H 1 UNK 0.0317
37 H10 -1.3703 3.2732 1.9065 H 1 UNK 0.0317
38 H11 1.6970 1.1821 0.9943 H 1 UNK 0.0323
39 H12 3.3589 1.6710 0.6976 H 1 UNK 0.0323
40 H13 3.1221 1.0652 -1.6492 H 1 UNK 0.0316
41 H14 1.4629 0.5658 -1.3420 H 1 UNK 0.0316
42 H15 0.2925 4.9331 -1.0904 H 1 UNK 0.0778
43 H16 -0.5437 3.9181 -2.2409 H 1 UNK 0.0778
44 H17 1.1796 4.1671 -2.3863 H 1 UNK 0.0778
45 H18 4.9502 -0.2374 -0.8447 H 1 UNK 0.0621
46 H19 1.8229 -3.6953 0.5046 H 1 UNK 0.0636
47 H20 5.7689 -2.4364 -0.2108 H 1 UNK 0.0618
48 H21 4.2038 -4.1640 0.4639 H 1 UNK 0.0618
49 H22 -2.5249 -3.0447 1.6379 H 1 UNK 0.0626
50 H23 -1.2493 -0.3937 -1.3498 H 1 UNK 0.0626
51 H24 -4.7808 -2.1380 1.4864 H 1 UNK 0.0654
52 H25 -3.5018 0.5196 -1.5087 H 1 UNK 0.0654
53 H26 -6.8066 1.1219 -1.0209 H 1 UNK 0.0660
54 H27 -5.5493 0.4591 -2.0372 H 1 UNK 0.0660
55 H28 -5.1520 1.6452 -0.8173 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 19 2
2 2 25 1
3 2 26 1
4 3 5 1
5 3 8 1
6 3 12 1
7 4 14 1
8 4 19 am
9 5 6 1
10 5 10 1
11 6 7 1
12 7 9 1
13 8 9 1
14 10 11 1
15 11 13 1
16 13 14 ar
17 13 15 ar
18 14 16 ar
19 15 17 ar
20 16 18 ar
21 17 18 ar
22 19 20 1
23 20 21 ar
24 20 22 ar
25 21 23 ar
26 22 24 ar
27 23 25 ar
28 24 25 ar
29 3 27 1
30 4 28 1
31 5 29 1
32 6 30 1
33 6 31 1
34 7 32 1
35 7 33 1
36 8 34 1
37 8 35 1
38 9 36 1
39 9 37 1
40 10 38 1
41 10 39 1
42 11 40 1
43 11 41 1
44 12 42 1
45 12 43 1
46 12 44 1
47 15 45 1
48 16 46 1
49 17 47 1
50 18 48 1
51 21 49 1
52 22 50 1
53 23 51 1
54 24 52 1
55 26 53 1
56 26 54 1
57 26 55 1
@<TRIPOS>MOLECULE
FDBD01074
113 119 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 1.7774 -1.5955 0.3451 C.3 1 UNK 0.1404
2 C1 4.1820 -0.9976 0.1053 C.3 1 UNK 0.1696
3 C2 5.2384 1.2154 -0.9396 C.3 1 UNK 0.0043
4 C3 1.5417 2.1421 -0.7891 C.2 1 UNK 0.1866
5 C4 0.1841 2.3874 -0.0473 C.3 1 UNK 0.1831
6 C5 -0.6000 1.1062 0.2275 C.2 1 UNK -0.0114
7 C6 -1.8787 0.7158 0.2336 C.2 1 UNK -0.0288
8 C7 -2.1866 -0.7740 0.4545 C.3 1 UNK 0.1271
9 C8 -1.0370 -1.7948 0.1088 C.3 1 UNK 0.0215
10 C9 -3.0170 1.6679 0.0022 C.3 1 UNK -0.0399
11 C10 4.4112 -0.7293 1.6041 C.3 1 UNK 0.0909
12 O 4.3403 -2.3790 -0.3021 O.3 1 UNK -0.4528
13 C11 5.4276 -3.0626 0.0957 C.2 1 UNK 0.3046
14 C12 6.5037 -2.4382 0.9402 C.3 1 UNK 0.0333
15 O1 5.5422 -4.2300 -0.2393 O.2 1 UNK -0.2511
16 O2 1.6673 2.7998 -1.8106 O.2 1 UNK -0.2924
17 O3 1.9089 -2.8988 -0.2433 O.3 1 UNK -0.4545
18 C13 2.3115 -6.3358 1.1206 C.ar 1 UNK -0.0478
19 C14 2.4871 -7.6494 0.6785 C.ar 1 UNK -0.0610
20 C15 2.5556 -7.9223 -0.6902 C.ar 1 UNK -0.0617
21 C16 2.4439 -6.8816 -1.6158 C.ar 1 UNK -0.0610
22 C17 2.2659 -5.5687 -1.1723 C.ar 1 UNK -0.0478
23 C18 2.2034 -5.2929 0.1963 C.ar 1 UNK 0.0590
24 C19 2.0230 -3.8700 0.6705 C.2 1 UNK 0.3395
25 O4 1.9983 -3.6448 1.8711 O.2 1 UNK -0.2449
26 O5 0.3600 3.1397 1.1648 O.3 1 UNK -0.4493
27 O6 0.8915 5.1529 1.9265 O.2 1 UNK -0.2511
28 C20 0.6407 4.4359 0.9722 C.2 1 UNK 0.3049
29 C21 0.6317 5.0094 -0.4198 C.3 1 UNK 0.0333
30 C22 2.7710 -0.4926 -0.3315 C.3 1 UNK 0.0580
31 C23 2.7000 1.1495 -0.3500 C.3 1 UNK 0.0662
32 C24 3.2877 1.8080 0.9228 C.3 1 UNK -0.0498
33 C25 0.2781 -1.3837 0.8294 C.3 1 UNK 0.1157
34 O7 0.1326 -1.6436 2.2312 O.3 1 UNK -0.3839
35 C26 1.1628 0.6485 1.6522 C.3 1 UNK -0.0532
36 C27 0.4111 -0.0227 -1.0958 C.3 1 UNK -0.0532
37 C28 3.7980 1.5251 -1.3826 C.3 1 UNK 0.0704
38 O8 3.5495 1.0611 -2.7144 O.3 1 UNK -0.3907
39 C29 5.4242 -0.1417 -0.2331 C.3 1 UNK 0.1035
40 O9 5.5178 0.0797 1.1811 O.3 1 UNK -0.3684
41 C30 0.3384 0.0505 0.4812 C.3 1 UNK 0.0227
42 O10 -3.3700 -1.1736 -0.2533 O.3 1 UNK -0.4550
43 C31 -7.9893 0.1363 -2.2283 C.ar 1 UNK -0.0567
44 C32 -9.1022 0.0050 -3.0626 C.ar 1 UNK -0.0614
45 C33 -10.3012 -0.5002 -2.5529 C.ar 1 UNK -0.0617
46 C34 -10.3865 -0.8767 -1.2100 C.ar 1 UNK -0.0614
47 C35 -8.0763 -0.2364 -0.8842 C.ar 1 UNK -0.0242
48 C36 -9.2737 -0.7455 -0.3754 C.ar 1 UNK -0.0567
49 C37 -5.7534 -1.0603 -0.3977 C.3 1 UNK 0.1740
50 C38 -6.8679 -0.0863 0.0343 C.3 1 UNK 0.0850
51 C39 -4.4913 -0.8083 0.3777 C.2 1 UNK 0.3388
52 O11 -4.5123 -0.2982 1.4881 O.2 1 UNK -0.2478
53 O12 -6.1819 -2.4078 -0.1849 O.3 1 UNK -0.3786
54 N -6.3677 1.2757 -0.0287 N.am 1 UNK -0.3015
55 C40 -7.1826 4.7138 1.1650 C.ar 1 UNK -0.0496
56 C41 -6.6620 6.0100 1.1282 C.ar 1 UNK -0.0610
57 C42 -5.4590 6.2611 0.4633 C.ar 1 UNK -0.0617
58 C43 -4.7801 5.2167 -0.1695 C.ar 1 UNK -0.0610
59 C44 -5.3037 3.9219 -0.1340 C.ar 1 UNK -0.0496
60 C45 -6.5019 3.6660 0.5385 C.ar 1 UNK 0.0367
61 C46 -7.0524 2.2597 0.5862 C.2 1 UNK 0.2446
62 O13 -8.0986 2.0575 1.1823 O.2 1 UNK -0.2702
63 H 2.2232 -1.4148 1.3009 H 1 UNK 0.0768
64 H1 5.5517 1.9859 -0.2664 H 1 UNK 0.0317
65 H2 5.8235 1.1697 -1.8343 H 1 UNK 0.0317
66 H3 -0.4030 2.9704 -0.7258 H 1 UNK 0.0864
67 H4 -2.3174 -0.8273 1.5151 H 1 UNK 0.0783
68 H5 -0.8743 -1.7996 -0.9488 H 1 UNK 0.0334
69 H6 -1.3256 -2.7713 0.4375 H 1 UNK 0.0334
70 H7 -2.6326 2.6574 -0.1324 H 1 UNK 0.0276
71 H8 -3.6728 1.6519 0.8475 H 1 UNK 0.0276
72 H9 -3.5565 1.3727 -0.8734 H 1 UNK 0.0276
73 H10 4.6747 -1.5898 2.1829 H 1 UNK 0.0601
74 H11 3.6407 -0.3617 2.2491 H 1 UNK 0.0601
75 H12 6.2509 -1.4186 1.1435 H 1 UNK 0.0342
76 H13 7.4358 -2.4769 0.4162 H 1 UNK 0.0342
77 H14 6.5901 -2.9748 1.8619 H 1 UNK 0.0342
78 H15 2.2615 -6.1351 2.1317 H 1 UNK 0.0626
79 H16 2.5662 -8.4180 1.3626 H 1 UNK 0.0618
80 H17 2.6886 -8.8920 -1.0172 H 1 UNK 0.0618
81 H18 2.4929 -7.0827 -2.6268 H 1 UNK 0.0618
82 H19 2.1804 -4.8011 -1.8567 H 1 UNK 0.0626
83 H20 0.3934 4.2379 -1.1219 H 1 UNK 0.0342
84 H21 1.5970 5.4118 -0.6460 H 1 UNK 0.0342
85 H22 -0.1017 5.7861 -0.4808 H 1 UNK 0.0342
86 H23 2.4012 -0.4918 -1.3356 H 1 UNK 0.0388
87 H24 2.6306 1.6355 1.7495 H 1 UNK 0.0240
88 H25 3.3921 2.8610 0.7638 H 1 UNK 0.0240
89 H26 4.2464 1.3824 1.1344 H 1 UNK 0.0240
90 H27 0.1007 -2.6015 2.3808 H 1 UNK 0.2104
91 H28 0.6816 0.4202 2.5802 H 1 UNK 0.0239
92 H29 1.2287 1.7102 1.5363 H 1 UNK 0.0239
93 H30 2.1464 0.2274 1.6474 H 1 UNK 0.0239
94 H31 -0.4297 -0.5709 -1.4665 H 1 UNK 0.0239
95 H32 1.3150 -0.5148 -1.3887 H 1 UNK 0.0239
96 H33 0.3973 0.9680 -1.4999 H 1 UNK 0.0239
97 H34 3.7203 2.5918 -1.4142 H 1 UNK 0.0604
98 H35 3.6094 0.0932 -2.7360 H 1 UNK 0.2098
99 H36 6.1680 -0.5585 -0.8795 H 1 UNK 0.0638
100 H37 -7.1033 0.5084 -2.6044 H 1 UNK 0.0621
101 H38 -9.0388 0.2810 -4.0550 H 1 UNK 0.0618
102 H39 -11.1240 -0.5953 -3.1685 H 1 UNK 0.0618
103 H40 -11.2716 -1.2517 -0.8346 H 1 UNK 0.0618
104 H41 -9.3362 -1.0245 0.6162 H 1 UNK 0.0621
105 H42 -5.5527 -0.9031 -1.4369 H 1 UNK 0.0733
106 H43 -7.1658 -0.3113 1.0371 H 1 UNK 0.0580
107 H44 -6.3623 -2.5446 0.7583 H 1 UNK 0.2106
108 H45 -5.5365 1.4779 -0.5159 H 1 UNK 0.1497
109 H46 -8.0716 4.5297 1.6558 H 1 UNK 0.0625
110 H47 -7.1660 6.7819 1.5921 H 1 UNK 0.0618
111 H48 -5.0721 7.2175 0.4396 H 1 UNK 0.0618
112 H49 -3.8926 5.4015 -0.6627 H 1 UNK 0.0618
113 H50 -4.8041 3.1520 -0.6059 H 1 UNK 0.0625
@<TRIPOS>BOND
1 1 17 1
2 33 1 1
3 2 11 1
4 2 12 1
5 2 39 1
6 5 4 1
7 4 31 1
8 6 5 1
9 5 26 1
10 7 6 2
11 7 10 1
12 8 7 1
13 42 8 1
14 8 9 1
15 11 40 1
16 12 13 1
17 13 14 1
18 13 15 2
19 4 16 2
20 18 19 ar
21 19 20 ar
22 21 20 ar
23 22 21 ar
24 23 18 ar
25 23 22 ar
26 24 23 1
27 17 24 1
28 24 25 2
29 26 28 1
30 28 27 2
31 28 29 1
32 1 30 1
33 30 2 1
34 30 31 1
35 31 32 1
36 31 37 1
37 9 33 1
38 33 34 1
39 33 41 1
40 37 3 1
41 37 38 1
42 39 3 1
43 39 40 1
44 6 41 1
45 41 35 1
46 41 36 1
47 43 44 ar
48 47 43 ar
49 44 45 ar
50 46 45 ar
51 48 46 ar
52 47 48 ar
53 49 51 1
54 49 53 1
55 50 47 1
56 50 49 1
57 54 50 1
58 51 42 1
59 51 52 2
60 55 56 ar
61 56 57 ar
62 58 57 ar
63 59 58 ar
64 60 55 ar
65 60 59 ar
66 61 60 1
67 61 54 am
68 61 62 2
69 1 63 1
70 3 64 1
71 3 65 1
72 5 66 1
73 8 67 1
74 9 68 1
75 9 69 1
76 10 70 1
77 10 71 1
78 10 72 1
79 11 73 1
80 11 74 1
81 14 75 1
82 14 76 1
83 14 77 1
84 18 78 1
85 19 79 1
86 20 80 1
87 21 81 1
88 22 82 1
89 29 83 1
90 29 84 1
91 29 85 1
92 30 86 1
93 32 87 1
94 32 88 1
95 32 89 1
96 34 90 1
97 35 91 1
98 35 92 1
99 35 93 1
100 36 94 1
101 36 95 1
102 36 96 1
103 37 97 1
104 38 98 1
105 39 99 1
106 43 100 1
107 44 101 1
108 45 102 1
109 46 103 1
110 48 104 1
111 49 105 1
112 50 106 1
113 53 107 1
114 54 108 1
115 55 109 1
116 56 110 1
117 57 111 1
118 58 112 1
119 59 113 1
@<TRIPOS>MOLECULE
FDBD01075
51 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.1482 -0.3200 1.9585 O.3 1 UNK -0.3793
2 N -3.6813 -0.9188 0.1978 N.4 1 UNK 0.2352
3 C -3.8867 0.4627 -0.2597 C.3 1 UNK -0.0319
4 C1 -4.7500 -1.8034 -0.2872 C.3 1 UNK -0.0319
5 C2 -2.3737 -1.4115 -0.2341 C.3 1 UNK -0.0318
6 C3 -5.2296 1.0106 0.2254 C.3 1 UNK -0.0123
7 C4 -6.1212 -1.3296 0.1972 C.3 1 UNK -0.0123
8 C5 -6.3842 0.1155 -0.2106 C.3 1 UNK -0.0434
9 C6 -1.2579 -0.5589 0.3718 C.3 1 UNK -0.0093
10 C7 0.1265 -1.0794 -0.0570 C.3 1 UNK -0.0108
11 C8 1.3257 -0.2731 0.5297 C.3 1 UNK 0.1160
12 C9 1.3350 1.2144 0.1409 C.ar 1 UNK -0.0117
13 C10 2.6585 -0.9290 0.1409 C.ar 1 UNK -0.0117
14 C11 0.8849 1.5646 -1.1076 C.ar 1 UNK -0.0555
15 C12 3.6802 -0.9279 1.0589 C.ar 1 UNK -0.0555
16 C13 1.7933 2.1249 1.0599 C.ar 1 UNK -0.0555
17 C14 2.7713 -1.4884 -1.1084 C.ar 1 UNK -0.0555
18 C15 0.8933 2.9143 -1.4601 C.ar 1 UNK -0.0614
19 C16 4.8909 -1.5240 0.7054 C.ar 1 UNK -0.0614
20 C17 1.8019 3.4744 0.7074 C.ar 1 UNK -0.0614
21 C18 3.9819 -2.0843 -1.4618 C.ar 1 UNK -0.0614
22 C19 1.3516 3.8694 -0.5526 C.ar 1 UNK -0.0617
23 C20 5.0418 -2.1026 -0.5548 C.ar 1 UNK -0.0617
24 H 0.3042 0.0965 2.1933 H 1 UNK 0.2111
25 H1 -3.7108 -0.9201 1.2174 H 1 UNK 0.2033
26 H2 -3.8671 0.4830 -1.3293 H 1 UNK 0.0814
27 H3 -3.1057 1.0732 0.1429 H 1 UNK 0.0814
28 H4 -4.5747 -2.7945 0.0760 H 1 UNK 0.0814
29 H5 -4.7441 -1.7876 -1.3571 H 1 UNK 0.0814
30 H6 -2.3138 -1.3644 -1.3014 H 1 UNK 0.0814
31 H7 -2.2568 -2.4227 0.0956 H 1 UNK 0.0814
32 H8 -5.3743 1.9893 -0.1823 H 1 UNK 0.0317
33 H9 -5.2139 1.0440 1.2948 H 1 UNK 0.0317
34 H10 -6.1583 -1.4029 1.2640 H 1 UNK 0.0317
35 H11 -6.8700 -1.9485 -0.2513 H 1 UNK 0.0317
36 H12 -6.4885 0.1680 -1.2742 H 1 UNK 0.0269
37 H13 -7.2820 0.4518 0.2646 H 1 UNK 0.0269
38 H14 -1.3303 -0.5942 1.4388 H 1 UNK 0.0318
39 H15 -1.3681 0.4465 0.0225 H 1 UNK 0.0318
40 H16 0.1845 -1.0369 -1.1246 H 1 UNK 0.0301
41 H17 0.2110 -2.0753 0.3249 H 1 UNK 0.0301
42 H18 0.5487 0.8473 -1.7690 H 1 UNK 0.0621
43 H19 3.5552 -0.4964 1.9880 H 1 UNK 0.0621
44 H20 2.1233 1.8187 1.9885 H 1 UNK 0.0621
45 H21 1.9793 -1.4683 -1.7698 H 1 UNK 0.0621
46 H22 0.5604 3.2062 -2.3923 H 1 UNK 0.0618
47 H23 5.6750 -1.5369 1.3763 H 1 UNK 0.0618
48 H24 2.1414 4.1808 1.3788 H 1 UNK 0.0618
49 H25 4.0936 -2.5118 -2.3944 H 1 UNK 0.0618
50 H26 1.3576 4.8679 -0.8132 H 1 UNK 0.0618
51 H27 5.9372 -2.5441 -0.8162 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 11 1
2 2 3 1
3 2 4 1
4 2 5 1
5 3 6 1
6 4 7 1
7 5 9 1
8 6 8 1
9 7 8 1
10 9 10 1
11 10 11 1
12 11 12 1
13 11 13 1
14 12 14 ar
15 12 16 ar
16 13 15 ar
17 13 17 ar
18 14 18 ar
19 15 19 ar
20 16 20 ar
21 17 21 ar
22 18 22 ar
23 19 23 ar
24 20 22 ar
25 21 23 ar
26 1 24 1
27 2 25 1
28 3 26 1
29 3 27 1
30 4 28 1
31 4 29 1
32 5 30 1
33 5 31 1
34 6 32 1
35 6 33 1
36 7 34 1
37 7 35 1
38 8 36 1
39 8 37 1
40 9 38 1
41 9 39 1
42 10 40 1
43 10 41 1
44 14 42 1
45 15 43 1
46 16 44 1
47 17 45 1
48 18 46 1
49 19 47 1
50 20 48 1
51 21 49 1
52 22 50 1
53 23 51 1
@<TRIPOS>MOLECULE
FDBD01076
100 104 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 5.3533 -3.8422 0.9107 O.2 1 UNK -0.2696
2 O1 3.7434 -1.9301 -2.1048 O.3 1 UNK -0.3847
3 O2 2.7655 2.9802 -1.5117 O.2 1 UNK -0.2738
4 O3 2.1246 4.3956 2.2953 O.2 1 UNK -0.2760
5 O4 6.4674 5.5262 0.5105 O.2 1 UNK -0.2685
6 N 6.4539 -1.8647 -0.6571 N.4 1 UNK 0.2460
7 N1 5.1522 -5.3402 -0.7800 N.am 1 UNK -0.3059
8 N2 4.1027 1.4097 -0.5648 N.am 1 UNK -0.3079
9 N3 5.8954 3.5085 -0.3177 N.am 1 UNK -0.2983
10 N4 3.5152 6.0050 1.5498 N.am 1 UNK -0.3293
11 N5 9.1780 5.1111 0.1300 N.ar 1 UNK -0.2421
12 C 8.6541 -3.7734 -0.5766 C.3 1 UNK -0.0278
13 C1 8.7765 -2.3319 -0.0345 C.3 1 UNK 0.0023
14 C2 7.5810 -3.8271 -1.6844 C.3 1 UNK 0.0023
15 C3 7.4046 -1.8414 0.4665 C.3 1 UNK -0.0279
16 C4 8.3102 -4.7762 0.5473 C.3 1 UNK -0.0496
17 C5 9.8311 -2.2160 1.0883 C.3 1 UNK -0.0451
18 C6 6.2467 -3.2235 -1.1943 C.3 1 UNK 0.0570
19 C7 9.1200 -4.5192 1.8367 C.3 1 UNK -0.0528
20 C8 10.3254 -3.5960 1.5699 C.3 1 UNK -0.0526
21 C9 5.1881 -1.2201 -0.2757 C.3 1 UNK -0.0027
22 C10 5.5414 -4.1616 -0.2525 C.2 1 UNK 0.2617
23 C11 4.4147 -0.8000 -1.5407 C.3 1 UNK 0.1133
24 C12 3.4023 0.3139 -1.2091 C.3 1 UNK 0.0580
25 C13 4.4765 -6.3234 0.0519 C.3 1 UNK 0.0264
26 C14 2.2974 -0.2155 -0.2738 C.3 1 UNK -0.0066
27 C15 3.1557 -5.7527 0.6045 C.3 1 UNK -0.0442
28 C16 5.3833 -6.7580 1.2200 C.3 1 UNK -0.0442
29 C17 4.1595 -7.5562 -0.8144 C.3 1 UNK -0.0442
30 C18 1.2004 0.8353 -0.1509 C.ar 1 UNK -0.0455
31 C19 3.6995 2.6754 -0.7877 C.2 1 UNK 0.2341
32 C20 4.4819 3.7473 -0.0887 C.3 1 UNK 0.1079
33 C21 0.2827 1.0083 -1.1902 C.ar 1 UNK -0.0585
34 C22 1.1167 1.6265 0.9976 C.ar 1 UNK -0.0585
35 C23 4.1950 3.6753 1.4231 C.3 1 UNK 0.0506
36 C24 -0.7030 1.9936 -1.0936 C.ar 1 UNK -0.0615
37 C25 0.1251 2.6057 1.0967 C.ar 1 UNK -0.0615
38 C26 -0.7785 2.7957 0.0479 C.ar 1 UNK -0.0617
39 C27 3.1869 4.7235 1.7936 C.2 1 UNK 0.2127
40 C28 6.7920 4.4540 0.0251 C.2 1 UNK 0.2630
41 C29 8.2602 4.1773 -0.1976 C.ar 1 UNK 0.1260
42 C30 8.6601 2.9534 -0.7412 C.ar 1 UNK -0.0306
43 C31 10.4974 4.8933 -0.0490 C.ar 1 UNK 0.0718
44 C32 10.0193 2.7017 -0.9374 C.ar 1 UNK -0.0504
45 C33 10.9483 3.6829 -0.5867 C.ar 1 UNK 0.0004
46 C34 11.4187 5.8822 0.3048 C.ar 1 UNK -0.0357
47 C35 12.3151 3.4604 -0.7704 C.ar 1 UNK -0.0526
48 C36 12.7861 5.6612 0.1210 C.ar 1 UNK -0.0597
49 C37 13.2342 4.4514 -0.4161 C.ar 1 UNK -0.0611
50 H 4.3914 -2.6226 -2.3085 H 1 UNK 0.2101
51 H1 6.8647 -1.3249 -1.4189 H 1 UNK 0.2042
52 H2 5.3257 -5.5353 -1.7293 H 1 UNK 0.1494
53 H3 4.8661 1.2294 0.0302 H 1 UNK 0.1491
54 H4 6.1966 2.6621 -0.7204 H 1 UNK 0.1498
55 H5 2.8847 6.7264 1.7765 H 1 UNK 0.1449
56 H6 4.3859 6.2216 1.1446 H 1 UNK 0.1449
57 H7 9.6024 -4.0552 -0.9842 H 1 UNK 0.0307
58 H8 9.1066 -1.7111 -0.8410 H 1 UNK 0.0355
59 H9 7.4207 -4.8466 -1.9668 H 1 UNK 0.0328
60 H10 7.9262 -3.2556 -2.5205 H 1 UNK 0.0328
61 H11 7.0554 -2.4851 1.2466 H 1 UNK 0.0817
62 H12 7.4916 -0.8458 0.8489 H 1 UNK 0.0817
63 H13 8.5219 -5.7661 0.2006 H 1 UNK 0.0268
64 H14 7.2738 -4.6559 0.7847 H 1 UNK 0.0268
65 H15 9.3962 -1.6975 1.9171 H 1 UNK 0.0270
66 H16 10.6726 -1.6853 0.6944 H 1 UNK 0.0270
67 H17 5.5839 -3.1078 -2.0263 H 1 UNK 0.0950
68 H18 9.4752 -5.4542 2.2168 H 1 UNK 0.0265
69 H19 8.4791 -4.0393 2.5465 H 1 UNK 0.0265
70 H20 10.8879 -3.4767 2.4723 H 1 UNK 0.0265
71 H21 10.9442 -4.0328 0.8141 H 1 UNK 0.0265
72 H22 5.3951 -0.3544 0.3181 H 1 UNK 0.0841
73 H23 4.5957 -1.9104 0.2878 H 1 UNK 0.0841
74 H24 5.1123 -0.4201 -2.2576 H 1 UNK 0.0666
75 H25 2.9440 0.6513 -2.1152 H 1 UNK 0.0529
76 H26 2.7115 -0.4155 0.6923 H 1 UNK 0.0332
77 H27 1.8875 -1.1184 -0.6759 H 1 UNK 0.0332
78 H28 3.3632 -4.8945 1.2089 H 1 UNK 0.0250
79 H29 2.6661 -6.4967 1.1975 H 1 UNK 0.0250
80 H30 2.5208 -5.4707 -0.2093 H 1 UNK 0.0250
81 H31 5.6108 -5.9088 1.8300 H 1 UNK 0.0250
82 H32 6.2906 -7.1720 0.8323 H 1 UNK 0.0250
83 H33 4.8780 -7.4949 1.8087 H 1 UNK 0.0250
84 H34 3.5298 -7.2668 -1.6297 H 1 UNK 0.0250
85 H35 3.6579 -8.2907 -0.2196 H 1 UNK 0.0250
86 H36 5.0705 -7.9678 -1.1960 H 1 UNK 0.0250
87 H37 4.2051 4.7115 -0.4611 H 1 UNK 0.0599
88 H38 0.3330 0.4087 -2.0286 H 1 UNK 0.0620
89 H39 1.7858 1.4879 1.7710 H 1 UNK 0.0620
90 H40 5.1012 3.8448 1.9662 H 1 UNK 0.0381
91 H41 3.8080 2.7078 1.6661 H 1 UNK 0.0381
92 H42 -1.3750 2.1289 -1.8650 H 1 UNK 0.0618
93 H43 0.0599 3.1893 1.9454 H 1 UNK 0.0618
94 H44 -1.5018 3.5286 0.1165 H 1 UNK 0.0618
95 H45 7.9569 2.2420 -0.9953 H 1 UNK 0.0641
96 H46 10.3328 1.8029 -1.3361 H 1 UNK 0.0625
97 H47 11.0893 6.7760 0.7019 H 1 UNK 0.0639
98 H48 12.6451 2.5665 -1.1667 H 1 UNK 0.0624
99 H49 13.4660 6.3923 0.3822 H 1 UNK 0.0618
100 H50 14.2445 4.2898 -0.5511 H 1 UNK 0.0618
@<TRIPOS>BOND
1 22 1 2
2 31 3 2
3 39 4 2
4 40 5 2
5 6 15 1
6 6 18 1
7 21 6 1
8 22 7 am
9 7 25 1
10 31 8 am
11 40 9 am
12 39 10 am
13 41 11 ar
14 11 43 ar
15 13 12 1
16 14 12 1
17 12 16 1
18 15 13 1
19 13 17 1
20 18 14 1
21 16 19 1
22 17 20 1
23 18 22 1
24 20 19 1
25 23 2 1
26 23 21 1
27 24 23 1
28 8 24 1
29 24 26 1
30 25 27 1
31 25 28 1
32 25 29 1
33 26 30 1
34 30 33 ar
35 30 34 ar
36 9 32 1
37 32 31 1
38 32 35 1
39 33 36 ar
40 34 37 ar
41 35 39 1
42 36 38 ar
43 37 38 ar
44 40 41 1
45 41 42 ar
46 42 44 ar
47 43 45 ar
48 43 46 ar
49 44 45 ar
50 45 47 ar
51 46 48 ar
52 47 49 ar
53 48 49 ar
54 2 50 1
55 6 51 1
56 7 52 1
57 8 53 1
58 9 54 1
59 10 55 1
60 10 56 1
61 12 57 1
62 13 58 1
63 14 59 1
64 14 60 1
65 15 61 1
66 15 62 1
67 16 63 1
68 16 64 1
69 17 65 1
70 17 66 1
71 18 67 1
72 19 68 1
73 19 69 1
74 20 70 1
75 20 71 1
76 21 72 1
77 21 73 1
78 23 74 1
79 24 75 1
80 26 76 1
81 26 77 1
82 27 78 1
83 27 79 1
84 27 80 1
85 28 81 1
86 28 82 1
87 28 83 1
88 29 84 1
89 29 85 1
90 29 86 1
91 32 87 1
92 33 88 1
93 34 89 1
94 35 90 1
95 35 91 1
96 36 92 1
97 37 93 1
98 38 94 1
99 42 95 1
100 44 96 1
101 46 97 1
102 47 98 1
103 48 99 1
104 49 100 1
@<TRIPOS>MOLECULE
FDBD01077
43 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 4.0987 -2.9554 0.6034 Cl 1 UNK -0.0816
2 O 1.8803 2.3600 -0.5782 O.3 1 UNK -0.4943
3 O1 -0.1533 0.9768 -1.5631 O.2 1 UNK -0.2701
4 N -4.2934 -0.1528 0.0477 N.4 1 UNK 0.2359
5 N1 -0.6576 -0.8834 -0.2723 N.am 1 UNK -0.3062
6 N2 5.6261 -0.3267 0.7356 N.pl3 1 UNK -0.3567
7 C -2.8748 -0.1109 0.4009 C.3 1 UNK -0.0160
8 C1 -4.7809 -1.5316 0.0525 C.3 1 UNK -0.0348
9 C2 -5.0745 0.6687 0.9717 C.3 1 UNK -0.0348
10 C3 -2.0597 -0.9343 -0.5854 C.3 1 UNK 0.0520
11 C4 -6.2381 -1.6001 -0.3718 C.3 1 UNK -0.0245
12 C5 -4.5815 2.1058 0.9798 C.3 1 UNK -0.0245
13 C6 0.1935 0.0832 -0.7951 C.2 1 UNK 0.2478
14 C7 1.6207 -0.0168 -0.3951 C.ar 1 UNK 0.0797
15 C8 2.3902 1.1255 -0.3073 C.ar 1 UNK 0.1340
16 C9 2.1326 -1.2694 -0.1199 C.ar 1 UNK -0.0259
17 C10 3.7277 1.0114 0.0713 C.ar 1 UNK 0.0029
18 C11 4.2679 -0.2431 0.3542 C.ar 1 UNK 0.0466
19 C12 3.4703 -1.3836 0.2588 C.ar 1 UNK 0.0625
20 C13 1.3057 3.0768 0.5125 C.3 1 UNK 0.0788
21 H -4.4034 0.2255 -0.8932 H 1 UNK 0.2034
22 H1 -0.2850 -1.5608 0.3373 H 1 UNK 0.1492
23 H2 6.1714 0.4907 0.7968 H 1 UNK 0.1424
24 H3 6.0270 -1.2023 0.9401 H 1 UNK 0.1424
25 H4 -2.7444 -0.5091 1.3854 H 1 UNK 0.0830
26 H5 -2.5381 0.9042 0.3681 H 1 UNK 0.0830
27 H6 -4.6857 -1.9321 1.0401 H 1 UNK 0.0812
28 H7 -4.1984 -2.0996 -0.6425 H 1 UNK 0.0812
29 H8 -4.9867 0.2640 1.9583 H 1 UNK 0.0812
30 H9 -6.0953 0.6623 0.6510 H 1 UNK 0.0812
31 H10 -2.3891 -1.9516 -0.5466 H 1 UNK 0.0515
32 H11 -2.2028 -0.5281 -1.5649 H 1 UNK 0.0515
33 H12 -6.8360 -1.0364 0.3135 H 1 UNK 0.0281
34 H13 -6.5619 -2.6199 -0.3723 H 1 UNK 0.0281
35 H14 -6.3427 -1.1922 -1.3554 H 1 UNK 0.0281
36 H15 -3.5604 2.1308 1.2987 H 1 UNK 0.0281
37 H16 -5.1796 2.6842 1.6526 H 1 UNK 0.0281
38 H17 -4.6573 2.5144 -0.0062 H 1 UNK 0.0281
39 H18 1.5351 -2.1076 -0.1932 H 1 UNK 0.0641
40 H19 4.3177 1.8551 0.1421 H 1 UNK 0.0673
41 H20 0.9455 4.0233 0.1670 H 1 UNK 0.0660
42 H21 2.0475 3.2316 1.2679 H 1 UNK 0.0660
43 H22 0.4929 2.5134 0.9209 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 19 1
2 2 15 1
3 2 20 1
4 3 13 2
5 4 7 1
6 4 8 1
7 4 9 1
8 5 10 1
9 5 13 am
10 6 18 1
11 7 10 1
12 8 11 1
13 9 12 1
14 13 14 1
15 14 15 ar
16 14 16 ar
17 15 17 ar
18 16 19 ar
19 17 18 ar
20 18 19 ar
21 4 21 1
22 5 22 1
23 6 23 1
24 6 24 1
25 7 25 1
26 7 26 1
27 8 27 1
28 8 28 1
29 9 29 1
30 9 30 1
31 10 31 1
32 10 32 1
33 11 33 1
34 11 34 1
35 11 35 1
36 12 36 1
37 12 37 1
38 12 38 1
39 16 39 1
40 17 40 1
41 20 41 1
42 20 42 1
43 20 43 1
@<TRIPOS>MOLECULE
FDBD01078
57 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 1.3287 0.0906 1.2721 F 1 UNK -0.2377
2 O -2.9785 -0.2132 1.8253 O.3 1 UNK -0.3802
3 O1 0.2867 2.1297 -1.4984 O.3 1 UNK -0.3886
4 O2 -5.2894 -0.0598 -0.4983 O.2 1 UNK -0.2919
5 O3 -5.6113 2.3761 0.7520 O.3 1 UNK -0.3874
6 O4 6.1923 0.1011 1.6437 O.2 1 UNK -0.2879
7 C -1.8120 0.1572 -0.2983 C.3 1 UNK 0.0096
8 C1 -0.9003 -1.0629 -0.0426 C.3 1 UNK -0.0263
9 C2 0.4920 -0.9308 -0.6794 C.3 1 UNK 0.0003
10 C3 1.2088 0.3314 -0.0879 C.3 1 UNK 0.1526
11 C4 -3.1045 -0.3416 0.4132 C.3 1 UNK 0.1340
12 C5 -1.7741 -2.2571 -0.4254 C.3 1 UNK -0.0436
13 C6 -1.1240 1.3861 0.3311 C.3 1 UNK -0.0151
14 C7 -3.2127 -1.8333 -0.0259 C.3 1 UNK -0.0071
15 C8 0.3184 1.6068 -0.1796 C.3 1 UNK 0.0910
16 C9 2.6876 0.4785 -0.6239 C.3 1 UNK 0.0443
17 C10 1.3175 -2.2069 -0.4311 C.3 1 UNK -0.0432
18 C11 -2.0976 0.4061 -1.8055 C.3 1 UNK -0.0562
19 C12 2.7470 -2.0792 -0.9439 C.3 1 UNK -0.0301
20 C13 3.4041 -0.8523 -0.3654 C.2 1 UNK -0.0532
21 C14 -4.3286 0.4565 0.0704 C.2 1 UNK 0.1904
22 C15 -3.8061 -2.7767 1.0164 C.3 1 UNK -0.0594
23 C16 2.7827 0.7849 -2.1363 C.3 1 UNK -0.0493
24 C17 3.3910 1.6276 0.0845 C.2 1 UNK -0.0674
25 C18 4.5244 -0.9671 0.3650 C.2 1 UNK -0.0148
26 C19 -4.3073 1.9185 0.4626 C.3 1 UNK 0.1052
27 C20 4.5058 1.5196 0.8138 C.2 1 UNK -0.0180
28 C21 5.1592 0.2102 0.9919 C.2 1 UNK 0.1787
29 H -2.2004 -0.7077 2.1268 H 1 UNK 0.2108
30 H1 1.1937 2.2663 -1.8140 H 1 UNK 0.2099
31 H2 -5.5774 3.3130 1.0008 H 1 UNK 0.2100
32 H3 -0.5870 -1.1788 0.9739 H 1 UNK 0.0311
33 H4 0.3950 -0.8093 -1.7380 H 1 UNK 0.0336
34 H5 -1.4748 -3.1321 0.1128 H 1 UNK 0.0272
35 H6 -1.6964 -2.5003 -1.4645 H 1 UNK 0.0272
36 H7 -1.0919 1.2512 1.3921 H 1 UNK 0.0297
37 H8 -1.6947 2.2470 0.0516 H 1 UNK 0.0297
38 H9 -3.9081 -1.9085 -0.8356 H 1 UNK 0.0330
39 H10 0.7804 2.3202 0.4704 H 1 UNK 0.0626
40 H11 0.8442 -3.0258 -0.9314 H 1 UNK 0.0272
41 H12 1.3618 -2.3680 0.6258 H 1 UNK 0.0272
42 H13 -2.5742 -0.4551 -2.2252 H 1 UNK 0.0236
43 H14 -1.1761 0.5889 -2.3177 H 1 UNK 0.0236
44 H15 -2.7392 1.2559 -1.9114 H 1 UNK 0.0236
45 H16 2.7334 -2.0020 -2.0110 H 1 UNK 0.0310
46 H17 3.3018 -2.9440 -0.6453 H 1 UNK 0.0310
47 H18 -3.1838 -2.7834 1.8868 H 1 UNK 0.0233
48 H19 -3.8632 -3.7654 0.6112 H 1 UNK 0.0233
49 H20 -4.7874 -2.4429 1.2821 H 1 UNK 0.0233
50 H21 2.3015 0.0053 -2.6891 H 1 UNK 0.0242
51 H22 3.8115 0.8437 -2.4243 H 1 UNK 0.0242
52 H23 2.3008 1.7178 -2.3422 H 1 UNK 0.0242
53 H24 2.9729 2.5668 -0.0057 H 1 UNK 0.0583
54 H25 4.9515 -1.8980 0.4913 H 1 UNK 0.0656
55 H26 -3.6916 2.0409 1.3291 H 1 UNK 0.0637
56 H27 -3.9159 2.4883 -0.3541 H 1 UNK 0.0637
57 H28 4.9122 2.3591 1.2555 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 10 1
2 2 11 1
3 3 15 1
4 4 21 2
5 5 26 1
6 6 28 2
7 7 8 1
8 7 11 1
9 7 13 1
10 7 18 1
11 8 9 1
12 8 12 1
13 9 10 1
14 9 17 1
15 10 15 1
16 10 16 1
17 11 14 1
18 11 21 1
19 12 14 1
20 13 15 1
21 14 22 1
22 16 20 1
23 16 23 1
24 16 24 1
25 17 19 1
26 19 20 1
27 20 25 2
28 21 26 1
29 24 27 2
30 25 28 1
31 27 28 1
32 2 29 1
33 3 30 1
34 5 31 1
35 8 32 1
36 9 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 14 38 1
42 15 39 1
43 17 40 1
44 17 41 1
45 18 42 1
46 18 43 1
47 18 44 1
48 19 45 1
49 19 46 1
50 22 47 1
51 22 48 1
52 22 49 1
53 23 50 1
54 23 51 1
55 23 52 1
56 24 53 1
57 25 54 1
58 26 55 1
59 26 56 1
60 27 57 1
@<TRIPOS>MOLECULE
FDBD01079
25 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.5189 -2.0482 0.5529 O.3 1 UNK -0.5033
2 O1 -1.8525 -1.4781 -1.2114 O.co2 1 UNK -0.5442
3 O2 4.0510 -0.0382 -0.6028 O.3 1 UNK -0.5033
4 O3 -3.5500 -1.3470 0.2877 O.co2 1 UNK -0.5442
5 N -3.5526 1.3806 -0.0143 N.4 1 UNK 0.2251
6 C -1.3018 0.9726 0.8705 C.3 1 UNK 0.0210
7 C1 -2.2993 0.6704 -0.2586 C.3 1 UNK 0.0200
8 C2 0.1315 0.6987 0.4769 C.ar 1 UNK -0.0380
9 C3 0.6662 -0.5593 0.6993 C.ar 1 UNK -0.0131
10 C4 0.8815 1.7113 -0.0977 C.ar 1 UNK -0.0547
11 C5 1.9893 -0.8120 0.3367 C.ar 1 UNK 0.1585
12 C6 -2.6449 -0.8068 -0.3356 C.2 1 UNK 0.0897
13 C7 2.2044 1.4588 -0.4603 C.ar 1 UNK -0.0163
14 C8 2.7582 0.1972 -0.2433 C.ar 1 UNK 0.1582
15 H 1.9955 -2.7204 0.9430 H 1 UNK 0.2923
16 H1 4.4305 -0.8830 -0.4604 H 1 UNK 0.2923
17 H2 -3.3697 2.3823 0.0454 H 1 UNK 0.2001
18 H3 -3.9616 1.0568 0.8622 H 1 UNK 0.2001
19 H4 -4.2014 1.1985 -0.7800 H 1 UNK 0.2001
20 H5 -1.5466 0.3627 1.7149 H 1 UNK 0.0372
21 H6 -1.3792 2.0154 1.0972 H 1 UNK 0.0372
22 H7 -1.8324 0.9806 -1.1700 H 1 UNK 0.0918
23 H8 0.0921 -1.3017 1.1286 H 1 UNK 0.0658
24 H9 0.4660 2.6426 -0.2559 H 1 UNK 0.0621
25 H10 2.7734 2.2054 -0.8891 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 11 1
2 2 12 ar
3 3 14 1
4 4 12 ar
5 5 7 1
6 6 7 1
7 6 8 1
8 7 12 1
9 8 9 ar
10 8 10 ar
11 9 11 ar
12 10 13 ar
13 11 14 ar
14 13 14 ar
15 1 15 1
16 3 16 1
17 5 17 1
18 5 18 1
19 5 19 1
20 6 20 1
21 6 21 1
22 7 22 1
23 9 23 1
24 10 24 1
25 13 25 1
@<TRIPOS>MOLECULE
FDBD01080
15 14 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 1.2852 -1.7729 -0.3891 F 1 UNK -0.1676
2 F1 0.0143 -1.3472 1.3282 F 1 UNK -0.1676
3 F2 -0.8714 -2.0796 -0.5270 F 1 UNK -0.1676
4 F3 -2.4368 0.0880 -0.5846 F 1 UNK -0.1676
5 F4 -1.5027 2.0543 -0.4320 F 1 UNK -0.1676
6 F5 -1.5295 0.7172 1.2925 F 1 UNK -0.1676
7 F6 3.2025 1.2778 0.1765 F 1 UNK -0.2183
8 O 0.9768 0.9476 0.0483 O.3 1 UNK -0.3288
9 C -0.0791 0.1569 -0.4888 C.3 1 UNK 0.2505
10 C1 0.0855 -1.2739 -0.0197 C.3 1 UNK 0.4242
11 C2 -1.3951 0.7639 -0.0508 C.3 1 UNK 0.4242
12 C3 2.2503 0.4680 -0.3535 C.3 1 UNK 0.1903
13 H -0.0580 0.1443 -1.5585 H 1 UNK 0.0780
14 H1 2.3881 -0.5318 0.0020 H 1 UNK 0.0926
15 H2 2.3219 0.4679 -1.4211 H 1 UNK 0.0926
@<TRIPOS>BOND
1 1 10 1
2 2 10 1
3 3 10 1
4 4 11 1
5 5 11 1
6 6 11 1
7 7 12 1
8 8 9 1
9 8 12 1
10 9 10 1
11 9 11 1
12 9 13 1
13 12 14 1
14 12 15 1
@<TRIPOS>MOLECULE
FDBD01081
41 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br 5.9624 -1.7391 -0.4779 Br 1 UNK -0.0503
2 O -0.8007 -0.9885 -0.0454 O.3 1 UNK -0.3621
3 N -4.4594 -1.4346 -0.0465 N.4 1 UNK 0.2325
4 C 0.1093 -0.0993 0.5876 C.3 1 UNK 0.1089
5 C1 1.5473 -0.5035 0.3262 C.ar 1 UNK -0.0144
6 C2 -0.1859 1.3298 0.1819 C.ar 1 UNK -0.0145
7 C3 -2.1461 -0.6993 0.3111 C.3 1 UNK 0.0887
8 C4 -3.0619 -1.6839 -0.3982 C.3 1 UNK -0.0084
9 C5 2.5098 -0.2156 1.2759 C.ar 1 UNK -0.0547
10 C6 1.8603 -1.1490 -0.8558 C.ar 1 UNK -0.0547
11 C7 0.0941 2.3540 1.0689 C.ar 1 UNK -0.0558
12 C8 -0.7280 1.5783 -1.0664 C.ar 1 UNK -0.0558
13 C9 -5.3375 -2.3730 -0.7446 C.3 1 UNK -0.0433
14 C10 -4.6484 -1.5373 1.4000 C.3 1 UNK -0.0433
15 C11 3.8328 -0.5862 1.0350 C.ar 1 UNK -0.0474
16 C12 3.1832 -1.5197 -1.0967 C.ar 1 UNK -0.0474
17 C13 -0.1775 3.6702 0.6953 C.ar 1 UNK -0.0614
18 C14 -0.9995 2.8946 -1.4399 C.ar 1 UNK -0.0614
19 C15 4.1696 -1.2384 -0.1513 C.ar 1 UNK 0.0179
20 C16 -0.7241 3.9405 -0.5590 C.ar 1 UNK -0.0617
21 H -4.7019 -0.4876 -0.3377 H 1 UNK 0.2028
22 H1 -0.0259 -0.1606 1.6472 H 1 UNK 0.0697
23 H2 -2.3908 0.2988 0.0129 H 1 UNK 0.0614
24 H3 -2.2688 -0.7862 1.3705 H 1 UNK 0.0614
25 H4 -2.9413 -1.5766 -1.4560 H 1 UNK 0.0837
26 H5 -2.8021 -2.6763 -0.0940 H 1 UNK 0.0837
27 H6 2.2530 0.2670 2.1512 H 1 UNK 0.0622
28 H7 1.1250 -1.3538 -1.5504 H 1 UNK 0.0622
29 H8 0.4988 2.1468 1.9953 H 1 UNK 0.0621
30 H9 -0.9290 0.7996 -1.7132 H 1 UNK 0.0621
31 H10 -5.0966 -3.3732 -0.4504 H 1 UNK 0.0777
32 H11 -5.2023 -2.2696 -1.8010 H 1 UNK 0.0777
33 H12 -6.3561 -2.1628 -0.4931 H 1 UNK 0.0777
34 H13 -4.3981 -2.5262 1.7231 H 1 UNK 0.0777
35 H14 -5.6701 -1.3310 1.6417 H 1 UNK 0.0777
36 H15 -4.0153 -0.8298 1.8935 H 1 UNK 0.0777
37 H16 4.5625 -0.3779 1.7344 H 1 UNK 0.0629
38 H17 3.4322 -2.0021 -1.9744 H 1 UNK 0.0629
39 H18 0.0260 4.4440 1.3471 H 1 UNK 0.0618
40 H19 -1.4041 3.0946 -2.3680 H 1 UNK 0.0618
41 H20 -0.9248 4.9143 -0.8354 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 19 1
2 2 4 1
3 2 7 1
4 3 8 1
5 3 13 1
6 3 14 1
7 4 5 1
8 4 6 1
9 5 9 ar
10 5 10 ar
11 6 11 ar
12 6 12 ar
13 7 8 1
14 9 15 ar
15 10 16 ar
16 11 17 ar
17 12 18 ar
18 15 19 ar
19 16 19 ar
20 17 20 ar
21 18 20 ar
22 3 21 1
23 4 22 1
24 7 23 1
25 7 24 1
26 8 25 1
27 8 26 1
28 9 27 1
29 10 28 1
30 11 29 1
31 12 30 1
32 13 31 1
33 13 32 1
34 13 33 1
35 14 34 1
36 14 35 1
37 14 36 1
38 15 37 1
39 16 38 1
40 17 39 1
41 18 40 1
42 20 41 1
@<TRIPOS>MOLECULE
FDBD01082
58 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -7.0404 1.8323 -1.0756 Cl 1 UNK -0.0801
2 Cl1 -10.0814 0.8103 -1.1816 Cl 1 UNK -0.0820
3 O 3.5450 0.9401 -0.8962 O.3 1 UNK -0.4919
4 O1 10.3931 0.9898 0.9896 O.2 1 UNK -0.2755
5 N -2.4212 0.6101 0.7048 N.4 1 UNK 0.2374
6 N1 -5.1745 -0.0583 0.3416 N.pl3 1 UNK -0.3186
7 N2 8.1936 0.9700 0.3277 N.am 1 UNK -0.2851
8 C -3.4739 1.5153 1.1819 C.3 1 UNK -0.0158
9 C1 -2.8655 -0.0726 -0.5165 C.3 1 UNK -0.0158
10 C2 -4.7584 0.7455 1.4978 C.3 1 UNK 0.0525
11 C3 -4.1306 -0.8949 -0.2581 C.3 1 UNK 0.0525
12 C4 -1.1830 1.3481 0.4585 C.3 1 UNK -0.0317
13 C5 -0.0708 0.3917 0.0315 C.3 1 UNK -0.0094
14 C6 -6.5132 -0.4590 0.2670 C.ar 1 UNK 0.0500
15 C7 1.2355 1.1419 -0.2225 C.3 1 UNK -0.0138
16 C8 2.3407 0.2038 -0.6895 C.3 1 UNK 0.0898
17 C9 -7.5084 0.3187 -0.3640 C.ar 1 UNK 0.0802
18 C10 -6.9040 -1.6871 0.8398 C.ar 1 UNK -0.0391
19 C11 7.1259 -1.1065 -0.3510 C.ar 1 UNK -0.0255
20 C12 8.4528 -1.8019 -0.2489 C.3 1 UNK -0.0177
21 C13 7.0507 0.2688 -0.0963 C.ar 1 UNK 0.0400
22 C14 4.7177 0.2723 -0.7168 C.ar 1 UNK 0.1223
23 C15 -8.8337 -0.1133 -0.4184 C.ar 1 UNK 0.0610
24 C16 -8.2291 -2.1190 0.7853 C.ar 1 UNK -0.0585
25 C17 9.3261 -1.1507 0.8130 C.3 1 UNK 0.0283
26 C18 5.8524 0.9606 -0.2880 C.ar 1 UNK 0.0016
27 C19 -9.1939 -1.3323 0.1562 C.ar 1 UNK -0.0419
28 C20 5.9858 -1.7852 -0.7942 C.ar 1 UNK -0.0534
29 C21 4.7834 -1.0983 -0.9671 C.ar 1 UNK -0.0196
30 C22 9.3791 0.3596 0.6900 C.2 1 UNK 0.2175
31 H -2.2369 -0.0890 1.4243 H 1 UNK 0.2034
32 H1 8.1463 1.9525 0.3688 H 1 UNK 0.1548
33 H2 -3.6793 2.2428 0.4246 H 1 UNK 0.0830
34 H3 -3.1334 1.9918 2.0774 H 1 UNK 0.0830
35 H4 -2.0877 -0.7248 -0.8551 H 1 UNK 0.0830
36 H5 -3.0857 0.6664 -1.2584 H 1 UNK 0.0830
37 H6 -4.5849 0.0985 2.3322 H 1 UNK 0.0516
38 H7 -5.5335 1.4461 1.7288 H 1 UNK 0.0516
39 H8 -4.4875 -1.2923 -1.1852 H 1 UNK 0.0516
40 H9 -3.8940 -1.6898 0.4179 H 1 UNK 0.0516
41 H10 -0.8891 1.8533 1.3548 H 1 UNK 0.0814
42 H11 -1.3510 2.0578 -0.3245 H 1 UNK 0.0814
43 H12 -0.3664 -0.1085 -0.8670 H 1 UNK 0.0318
44 H13 0.0911 -0.3133 0.8199 H 1 UNK 0.0318
45 H14 1.5445 1.6176 0.6848 H 1 UNK 0.0300
46 H15 1.0619 1.8635 -0.9933 H 1 UNK 0.0300
47 H16 2.5069 -0.5472 0.0543 H 1 UNK 0.0696
48 H17 2.0469 -0.2578 -1.6090 H 1 UNK 0.0696
49 H18 -6.1974 -2.2763 1.3073 H 1 UNK 0.0636
50 H19 8.9509 -1.7469 -1.1943 H 1 UNK 0.0318
51 H20 8.2840 -2.8222 0.0255 H 1 UNK 0.0318
52 H21 -8.4957 -3.0207 1.2105 H 1 UNK 0.0619
53 H22 10.3201 -1.5357 0.7204 H 1 UNK 0.0362
54 H23 8.8969 -1.3799 1.7659 H 1 UNK 0.0362
55 H24 5.8069 1.9767 -0.1131 H 1 UNK 0.0673
56 H25 -10.1743 -1.6521 0.1158 H 1 UNK 0.0633
57 H26 6.0340 -2.7966 -0.9938 H 1 UNK 0.0622
58 H27 3.9411 -1.6054 -1.2808 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 17 1
2 2 23 1
3 3 16 1
4 3 22 1
5 4 30 2
6 5 8 1
7 5 9 1
8 5 12 1
9 6 10 1
10 6 11 1
11 6 14 1
12 7 21 1
13 7 30 am
14 8 10 1
15 9 11 1
16 12 13 1
17 13 15 1
18 14 17 ar
19 14 18 ar
20 15 16 1
21 17 23 ar
22 18 24 ar
23 19 20 1
24 19 21 ar
25 19 28 ar
26 20 25 1
27 21 26 ar
28 22 26 ar
29 22 29 ar
30 23 27 ar
31 24 27 ar
32 25 30 1
33 28 29 ar
34 5 31 1
35 7 32 1
36 8 33 1
37 8 34 1
38 9 35 1
39 9 36 1
40 10 37 1
41 10 38 1
42 11 39 1
43 11 40 1
44 12 41 1
45 12 42 1
46 13 43 1
47 13 44 1
48 15 45 1
49 15 46 1
50 16 47 1
51 16 48 1
52 18 49 1
53 20 50 1
54 20 51 1
55 24 52 1
56 25 53 1
57 25 54 1
58 26 55 1
59 27 56 1
60 28 57 1
61 29 58 1
@<TRIPOS>MOLECULE
FDBD01083
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -4.1034 3.4406 1.1488 Cl 1 UNK -0.0835
2 S -1.9129 -1.8675 -1.4641 S.3 1 UNK -0.0882
3 N 4.4418 1.5804 -0.5115 N.4 1 UNK 0.2311
4 C -0.1866 0.1107 0.1882 C.2 1 UNK -0.0123
5 C1 2.2293 0.7818 0.1781 C.3 1 UNK 0.0065
6 C2 -1.6126 0.4986 0.0172 C.ar 1 UNK -0.0025
7 C3 0.2280 -1.3159 0.2666 C.ar 1 UNK -0.0038
8 C4 0.7616 1.0669 0.1483 C.2 1 UNK -0.0707
9 C5 3.0118 1.8626 -0.5671 C.3 1 UNK -0.0289
10 C6 -2.4747 -0.3451 -0.7086 C.ar 1 UNK 0.0205
11 C7 -0.5048 -2.2872 -0.4417 C.ar 1 UNK 0.0205
12 C8 -2.1403 1.6637 0.6012 C.ar 1 UNK -0.0346
13 C9 1.3052 -1.7331 1.0681 C.ar 1 UNK -0.0530
14 C10 -3.8232 0.0061 -0.8725 C.ar 1 UNK -0.0460
15 C11 -0.1280 -3.6368 -0.3717 C.ar 1 UNK -0.0474
16 C12 -3.4849 2.0004 0.4379 C.ar 1 UNK 0.0416
17 C13 1.6676 -3.0793 1.1362 C.ar 1 UNK -0.0611
18 C14 5.1968 2.6001 -1.2414 C.3 1 UNK -0.0433
19 C15 4.8985 1.5069 0.8773 C.3 1 UNK -0.0433
20 C16 -4.3241 1.1752 -0.3026 C.ar 1 UNK -0.0423
21 C17 0.9549 -4.0293 0.4132 C.ar 1 UNK -0.0607
22 H 4.6060 0.6766 -0.9548 H 1 UNK 0.2028
23 H1 2.4114 -0.1650 -0.2860 H 1 UNK 0.0359
24 H2 2.5535 0.7677 1.1977 H 1 UNK 0.0359
25 H3 0.4579 2.0517 0.0941 H 1 UNK 0.0580
26 H4 2.6960 1.8859 -1.5892 H 1 UNK 0.0817
27 H5 2.8253 2.8092 -0.1045 H 1 UNK 0.0817
28 H6 -1.5254 2.2778 1.1578 H 1 UNK 0.0638
29 H7 1.8348 -1.0349 1.6131 H 1 UNK 0.0624
30 H8 -4.4489 -0.6059 -1.4192 H 1 UNK 0.0629
31 H9 -0.6567 -4.3444 -0.9054 H 1 UNK 0.0629
32 H10 2.4650 -3.3697 1.7235 H 1 UNK 0.0618
33 H11 5.0353 3.5559 -0.7884 H 1 UNK 0.0777
34 H12 4.8674 2.6275 -2.2591 H 1 UNK 0.0777
35 H13 6.2396 2.3623 -1.2103 H 1 UNK 0.0777
36 H14 4.7331 2.4487 1.3575 H 1 UNK 0.0777
37 H15 5.9428 1.2748 0.8975 H 1 UNK 0.0777
38 H16 4.3534 0.7435 1.3921 H 1 UNK 0.0777
39 H17 -5.3165 1.4281 -0.4300 H 1 UNK 0.0632
40 H18 1.2273 -5.0237 0.4576 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 16 1
2 2 10 1
3 2 11 1
4 3 9 1
5 3 18 1
6 3 19 1
7 4 6 1
8 4 7 1
9 4 8 2
10 5 8 1
11 5 9 1
12 6 10 ar
13 6 12 ar
14 7 11 ar
15 7 13 ar
16 10 14 ar
17 11 15 ar
18 12 16 ar
19 13 17 ar
20 14 20 ar
21 15 21 ar
22 16 20 ar
23 17 21 ar
24 3 22 1
25 5 23 1
26 5 24 1
27 8 25 1
28 9 26 1
29 9 27 1
30 12 28 1
31 13 29 1
32 14 30 1
33 15 31 1
34 17 32 1
35 18 33 1
36 18 34 1
37 18 35 1
38 19 36 1
39 19 37 1
40 19 38 1
41 20 39 1
42 21 40 1
@<TRIPOS>MOLECULE
FDBD01084
56 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.5242 0.2876 1.5118 O.2 1 UNK -0.4930
2 O1 -1.4595 -3.3787 -0.3403 O.3 1 UNK -0.3911
3 O2 3.4236 -2.8886 -2.0310 O.3 1 UNK -0.3878
4 O3 -3.2279 -0.6826 -1.8487 O.co2 1 UNK -0.5498
5 O4 -4.9519 0.7341 -1.4178 O.co2 1 UNK -0.5498
6 C -0.4042 -0.7216 1.9165 C.3 1 UNK 0.0115
7 C1 -1.9031 -0.8254 2.1781 C.3 1 UNK 0.1059
8 C2 -0.2014 -1.5475 0.6374 C.3 1 UNK 0.0099
9 C3 -1.1248 -2.7426 0.8813 C.3 1 UNK 0.0652
10 C4 -2.3677 -2.1363 1.5410 C.3 1 UNK 0.0112
11 C5 -0.1780 0.7643 1.7677 C.3 1 UNK 0.0114
12 C6 -1.5182 1.2169 1.2913 C.2 1 UNK 0.0946
13 C7 1.2261 -1.9326 0.4216 C.2 1 UNK -0.0796
14 C8 -1.7575 2.3679 0.6557 C.2 1 UNK -0.0464
15 C9 1.9219 -1.6303 -0.6843 C.2 1 UNK -0.0595
16 C10 3.3575 -2.0210 -0.8976 C.3 1 UNK 0.0734
17 C11 -3.1156 2.8018 0.1857 C.3 1 UNK -0.0310
18 C12 4.2671 -0.8187 -1.1848 C.3 1 UNK -0.0232
19 C13 -3.1518 2.9561 -1.3380 C.3 1 UNK -0.0444
20 C14 4.2212 0.2492 -0.0879 C.3 1 UNK -0.0504
21 C15 -2.8149 1.6566 -2.0637 C.3 1 UNK -0.0129
22 C16 5.0668 1.4860 -0.4085 C.3 1 UNK -0.0532
23 C17 5.0798 2.5232 0.7150 C.3 1 UNK -0.0559
24 C18 -3.7865 0.5487 -1.7430 C.2 1 UNK 0.0418
25 C19 5.9233 3.7333 0.3424 C.3 1 UNK -0.0653
26 H -0.6591 -3.7543 -0.7392 H 1 UNK 0.2098
27 H1 2.8571 -3.6614 -1.8801 H 1 UNK 0.2102
28 H2 0.2773 -1.0891 2.6550 H 1 UNK 0.0347
29 H3 -2.1481 -0.8105 3.2196 H 1 UNK 0.0736
30 H4 -0.4344 -1.0160 -0.2615 H 1 UNK 0.0372
31 H5 -0.6671 -3.4937 1.4907 H 1 UNK 0.0600
32 H6 -3.1239 -1.9470 0.8080 H 1 UNK 0.0326
33 H7 -2.7914 -2.7987 2.2667 H 1 UNK 0.0326
34 H8 0.5853 0.9743 1.0478 H 1 UNK 0.0347
35 H9 0.1564 1.2487 2.6613 H 1 UNK 0.0347
36 H10 1.7045 -2.4621 1.1671 H 1 UNK 0.0573
37 H11 -0.9594 2.9973 0.4770 H 1 UNK 0.0605
38 H12 1.4452 -1.1000 -1.4303 H 1 UNK 0.0594
39 H13 3.6970 -2.4893 0.0026 H 1 UNK 0.0637
40 H14 -3.3575 3.7411 0.6374 H 1 UNK 0.0309
41 H15 -3.8265 2.0533 0.4673 H 1 UNK 0.0309
42 H16 3.9591 -0.3721 -2.1071 H 1 UNK 0.0293
43 H17 5.2717 -1.1842 -1.2304 H 1 UNK 0.0293
44 H18 -2.4416 3.7034 -1.6244 H 1 UNK 0.0272
45 H19 -4.1475 3.2344 -1.6136 H 1 UNK 0.0272
46 H20 4.5830 -0.1828 0.8217 H 1 UNK 0.0266
47 H21 3.2050 0.5737 -0.0047 H 1 UNK 0.0266
48 H22 -1.8326 1.3464 -1.7742 H 1 UNK 0.0325
49 H23 -2.8730 1.8464 -3.1151 H 1 UNK 0.0325
50 H24 4.6727 1.9466 -1.2902 H 1 UNK 0.0265
51 H25 6.0749 1.1526 -0.5411 H 1 UNK 0.0265
52 H26 5.4848 2.0750 1.5982 H 1 UNK 0.0263
53 H27 4.0752 2.8512 0.8826 H 1 UNK 0.0263
54 H28 6.9333 3.4248 0.1705 H 1 UNK 0.0230
55 H29 5.8987 4.4448 1.1412 H 1 UNK 0.0230
56 H30 5.5311 4.1814 -0.5466 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 7 1
2 1 12 1
3 2 9 1
4 3 16 1
5 4 24 ar
6 5 24 ar
7 6 7 1
8 6 8 1
9 6 11 1
10 7 10 1
11 8 9 1
12 8 13 1
13 9 10 1
14 11 12 1
15 12 14 2
16 13 15 2
17 14 17 1
18 15 16 1
19 16 18 1
20 17 19 1
21 18 20 1
22 19 21 1
23 20 22 1
24 21 24 1
25 22 23 1
26 23 25 1
27 2 26 1
28 3 27 1
29 6 28 1
30 7 29 1
31 8 30 1
32 9 31 1
33 10 32 1
34 10 33 1
35 11 34 1
36 11 35 1
37 13 36 1
38 14 37 1
39 15 38 1
40 16 39 1
41 17 40 1
42 17 41 1
43 18 42 1
44 18 43 1
45 19 44 1
46 19 45 1
47 20 46 1
48 20 47 1
49 21 48 1
50 21 49 1
51 22 50 1
52 22 51 1
53 23 52 1
54 23 53 1
55 25 54 1
56 25 55 1
57 25 56 1
@<TRIPOS>MOLECULE
FDBD01085
39 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6630 0.1444 0.8836 O.3 1 UNK -0.4917
2 O1 3.4432 -1.5237 0.9762 O.co2 1 UNK -0.5493
3 O2 4.8714 0.2145 1.1712 O.co2 1 UNK -0.5493
4 C 3.3546 0.1813 -0.7467 C.3 1 UNK 0.0046
5 C1 1.8245 0.3825 -0.6008 C.3 1 UNK -0.0397
6 C2 1.4026 1.3361 0.5220 C.3 1 UNK -0.0178
7 C3 4.0383 1.5104 -1.1249 C.3 1 UNK -0.0547
8 C4 3.6357 -0.8246 -1.8788 C.3 1 UNK -0.0547
9 C5 -0.1156 1.4312 0.6285 C.3 1 UNK 0.0896
10 C6 3.9756 -0.3489 0.5528 C.2 1 UNK 0.0474
11 C7 -1.9311 -0.0907 0.4203 C.ar 1 UNK 0.1236
12 C8 -2.3200 -1.3737 0.0497 C.ar 1 UNK -0.0088
13 C9 -2.8223 0.9733 0.3267 C.ar 1 UNK -0.0168
14 C10 -4.1169 0.7515 -0.1429 C.ar 1 UNK -0.0470
15 C11 -3.6146 -1.5953 -0.4200 C.ar 1 UNK -0.0551
16 C12 -4.5129 -0.5328 -0.5162 C.ar 1 UNK -0.0584
17 C13 -1.3713 -2.5226 0.1450 C.3 1 UNK -0.0362
18 C14 -5.0780 1.8872 -0.2458 C.3 1 UNK -0.0396
19 H 1.3805 -0.5722 -0.4102 H 1 UNK 0.0275
20 H1 1.4925 0.8296 -1.5144 H 1 UNK 0.0275
21 H2 1.7993 2.3091 0.3200 H 1 UNK 0.0298
22 H3 1.7825 0.9564 1.4474 H 1 UNK 0.0298
23 H4 3.6104 1.8865 -2.0306 H 1 UNK 0.0238
24 H5 5.0858 1.3448 -1.2672 H 1 UNK 0.0238
25 H6 3.8933 2.2223 -0.3393 H 1 UNK 0.0238
26 H7 3.2067 -0.4645 -2.7905 H 1 UNK 0.0238
27 H8 3.2030 -1.7712 -1.6304 H 1 UNK 0.0238
28 H9 4.6927 -0.9369 -2.0019 H 1 UNK 0.0238
29 H10 -0.3746 2.0923 1.4290 H 1 UNK 0.0696
30 H11 -0.5110 1.8067 -0.2921 H 1 UNK 0.0696
31 H12 -2.5269 1.9226 0.6035 H 1 UNK 0.0657
32 H13 -3.9077 -2.5454 -0.6963 H 1 UNK 0.0621
33 H14 -5.4707 -0.6968 -0.8636 H 1 UNK 0.0620
34 H15 -0.4307 -2.1782 0.5211 H 1 UNK 0.0279
35 H16 -1.2320 -2.9515 -0.8253 H 1 UNK 0.0279
36 H17 -1.7713 -3.2615 0.8075 H 1 UNK 0.0279
37 H18 -4.6021 2.7879 0.0814 H 1 UNK 0.0278
38 H19 -5.9304 1.6900 0.3702 H 1 UNK 0.0278
39 H20 -5.3911 1.9985 -1.2629 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 9 1
2 1 11 1
3 2 10 ar
4 3 10 ar
5 4 5 1
6 4 7 1
7 4 8 1
8 4 10 1
9 5 6 1
10 6 9 1
11 11 12 ar
12 11 13 ar
13 12 15 ar
14 12 17 1
15 13 14 ar
16 14 16 ar
17 14 18 1
18 15 16 ar
19 5 19 1
20 5 20 1
21 6 21 1
22 6 22 1
23 7 23 1
24 7 24 1
25 7 25 1
26 8 26 1
27 8 27 1
28 8 28 1
29 9 29 1
30 9 30 1
31 13 31 1
32 15 32 1
33 16 33 1
34 17 34 1
35 17 35 1
36 17 36 1
37 18 37 1
38 18 38 1
39 18 39 1
@<TRIPOS>MOLECULE
FDBD01086
46 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 4.8378 -1.0542 -1.4359 Cl 1 UNK -0.0835
2 N -0.2091 -0.2626 -0.7880 N.pl3 1 UNK -0.2994
3 N1 0.0534 3.9753 0.1824 N.4 1 UNK 0.2309
4 C -0.0906 0.7185 -1.8785 C.3 1 UNK 0.0221
5 C1 0.9936 -0.7504 -0.2061 C.ar 1 UNK 0.0385
6 C2 -1.5369 -0.7066 -0.5580 C.ar 1 UNK 0.0372
7 C3 -0.0715 -1.5197 2.0499 C.3 1 UNK -0.0219
8 C4 -1.2041 -0.5128 1.9330 C.3 1 UNK -0.0219
9 C5 1.0721 -1.3577 1.0709 C.ar 1 UNK -0.0256
10 C6 -2.0559 -0.8398 0.7406 C.ar 1 UNK -0.0257
11 C7 0.4152 2.0592 -1.3470 C.3 1 UNK 0.0036
12 C8 -0.4546 2.6787 -0.2487 C.3 1 UNK -0.0309
13 C9 2.2034 -0.6816 -0.9485 C.ar 1 UNK -0.0217
14 C10 -2.3883 -1.0208 -1.6398 C.ar 1 UNK -0.0401
15 C11 2.3083 -1.8831 1.5237 C.ar 1 UNK -0.0554
16 C12 -3.3806 -1.2701 0.9357 C.ar 1 UNK -0.0568
17 C13 3.4166 -1.1872 -0.4750 C.ar 1 UNK 0.0428
18 C14 -3.7017 -1.4493 -1.4387 C.ar 1 UNK -0.0600
19 C15 3.4686 -1.7953 0.7643 C.ar 1 UNK -0.0430
20 C16 -4.1988 -1.5731 -0.1487 C.ar 1 UNK -0.0614
21 C17 1.3864 3.8368 0.7719 C.3 1 UNK -0.0433
22 C18 -0.8631 4.5958 1.1406 C.3 1 UNK -0.0433
23 H 0.1224 4.5784 -0.6373 H 1 UNK 0.2028
24 H1 -1.0504 0.8593 -2.3300 H 1 UNK 0.0470
25 H2 0.6084 0.3486 -2.5993 H 1 UNK 0.0470
26 H3 -0.4866 -2.4956 1.9080 H 1 UNK 0.0317
27 H4 0.3556 -1.3585 3.0176 H 1 UNK 0.0317
28 H5 -0.7955 0.4695 1.8187 H 1 UNK 0.0317
29 H6 -1.8049 -0.5533 2.8175 H 1 UNK 0.0317
30 H7 0.4598 2.7472 -2.1653 H 1 UNK 0.0332
31 H8 1.3713 1.8693 -0.9058 H 1 UNK 0.0332
32 H9 -1.4485 2.8045 -0.6246 H 1 UNK 0.0815
33 H10 -0.4409 2.0207 0.5950 H 1 UNK 0.0815
34 H11 2.1849 -0.2378 -1.8800 H 1 UNK 0.0651
35 H12 -2.0305 -0.9314 -2.6037 H 1 UNK 0.0636
36 H13 2.3478 -2.3450 2.4457 H 1 UNK 0.0621
37 H14 -3.7505 -1.3623 1.8947 H 1 UNK 0.0621
38 H15 -4.3019 -1.6736 -2.2477 H 1 UNK 0.0618
39 H16 4.3575 -2.1793 1.1214 H 1 UNK 0.0632
40 H17 -5.1694 -1.8880 0.0055 H 1 UNK 0.0618
41 H18 1.3312 3.2060 1.6344 H 1 UNK 0.0777
42 H19 1.7518 4.8009 1.0580 H 1 UNK 0.0777
43 H20 2.0504 3.4023 0.0541 H 1 UNK 0.0777
44 H21 -0.9467 3.9746 2.0078 H 1 UNK 0.0777
45 H22 -1.8267 4.7103 0.6897 H 1 UNK 0.0777
46 H23 -0.4858 5.5559 1.4246 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 17 1
2 2 4 1
3 2 5 1
4 2 6 1
5 3 12 1
6 3 21 1
7 3 22 1
8 4 11 1
9 5 9 ar
10 5 13 ar
11 6 10 ar
12 6 14 ar
13 7 8 1
14 7 9 1
15 8 10 1
16 9 15 ar
17 10 16 ar
18 11 12 1
19 13 17 ar
20 14 18 ar
21 15 19 ar
22 16 20 ar
23 17 19 ar
24 18 20 ar
25 3 23 1
26 4 24 1
27 4 25 1
28 7 26 1
29 7 27 1
30 8 28 1
31 8 29 1
32 11 30 1
33 11 31 1
34 12 32 1
35 12 33 1
36 13 34 1
37 14 35 1
38 15 36 1
39 16 37 1
40 18 38 1
41 19 39 1
42 20 40 1
43 21 41 1
44 21 42 1
45 21 43 1
46 22 44 1
47 22 45 1
48 22 46 1
@<TRIPOS>MOLECULE
FDBD01087
18 19 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 0.1120 -3.3227 -0.0008 Cl 1 UNK -0.0828
2 Cl1 -3.6847 0.4252 -0.0004 Cl 1 UNK -0.0796
3 O -1.4152 2.3529 -0.0006 O.3 1 UNK -0.5033
4 N 1.2399 1.7282 0.0000 N.ar 1 UNK -0.2512
5 C 0.7069 -0.6219 0.0001 C.ar 1 UNK 0.0224
6 C1 0.3285 0.7369 0.0001 C.ar 1 UNK 0.1151
7 C2 -1.0307 1.0383 0.0003 C.ar 1 UNK 0.1611
8 C3 -0.2713 -1.6309 0.0004 C.ar 1 UNK 0.0517
9 C4 2.0749 -0.9260 0.0001 C.ar 1 UNK -0.0496
10 C5 -2.0033 0.0355 0.0004 C.ar 1 UNK 0.0858
11 C6 -1.6234 -1.3009 0.0005 C.ar 1 UNK -0.0208
12 C7 3.0163 0.0932 -0.0001 C.ar 1 UNK -0.0430
13 C8 2.5502 1.3922 0.0000 C.ar 1 UNK 0.0284
14 H -0.7679 3.0304 -0.0007 H 1 UNK 0.2923
15 H1 2.3830 -1.9109 0.0002 H 1 UNK 0.0625
16 H2 -2.3393 -2.0442 0.0006 H 1 UNK 0.0648
17 H3 4.0276 -0.1124 -0.0003 H 1 UNK 0.0633
18 H4 3.2450 2.1552 0.0001 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 8 1
2 2 10 1
3 3 7 1
4 4 6 ar
5 4 13 ar
6 5 6 ar
7 5 8 ar
8 5 9 ar
9 6 7 ar
10 7 10 ar
11 8 11 ar
12 9 12 ar
13 10 11 ar
14 12 13 ar
15 3 14 1
16 9 15 1
17 11 16 1
18 12 17 1
19 13 18 1
@<TRIPOS>MOLECULE
FDBD01088
62 64 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.4510 -1.0220 0.5743 O.3 1 UNK -0.3739
2 N -2.4690 1.2449 -1.1449 N.4 1 UNK 0.2401
3 N1 0.8191 0.2208 0.2198 N.pl3 1 UNK -0.3201
4 C -1.4525 1.0662 -0.1188 C.3 1 UNK 0.0190
5 C1 -3.6623 1.9212 -0.6370 C.3 1 UNK -0.0313
6 C2 -2.0033 2.0779 -2.2531 C.3 1 UNK -0.0313
7 C3 -4.3840 2.3413 -1.9089 C.3 1 UNK -0.0077
8 C4 -3.2942 2.4409 -2.9719 C.3 1 UNK -0.0077
9 C5 -0.2371 0.3824 -0.7529 C.3 1 UNK 0.0576
10 C6 -2.0316 0.2541 1.0455 C.3 1 UNK 0.0918
11 C7 1.2631 -1.1337 0.5508 C.3 1 UNK 0.0374
12 C8 1.4060 1.3261 0.8504 C.ar 1 UNK 0.0301
13 C9 -3.0421 -1.7907 1.6122 C.3 1 UNK 0.0502
14 C10 -3.4639 -3.1597 1.0718 C.3 1 UNK -0.0232
15 C11 2.4150 -1.5399 -0.3259 C.ar 1 UNK -0.0302
16 C12 1.3371 1.4558 2.2375 C.ar 1 UNK -0.0406
17 C13 2.0588 2.2970 0.0907 C.ar 1 UNK -0.0406
18 C14 -2.2647 -3.9358 0.5229 C.3 1 UNK -0.0606
19 C15 -4.1665 -3.9686 2.1599 C.3 1 UNK -0.0606
20 C16 2.1742 -2.1797 -1.5418 C.ar 1 UNK -0.0571
21 C17 3.7245 -1.2766 0.0763 C.ar 1 UNK -0.0571
22 C18 1.9207 2.5564 2.8650 C.ar 1 UNK -0.0600
23 C19 2.6424 3.3975 0.7183 C.ar 1 UNK -0.0600
24 C20 2.5734 3.5271 2.1055 C.ar 1 UNK -0.0616
25 C21 3.2428 -2.5565 -2.3553 C.ar 1 UNK -0.0615
26 C22 4.7931 -1.6533 -0.7374 C.ar 1 UNK -0.0615
27 C23 4.5522 -2.2932 -1.9532 C.ar 1 UNK -0.0617
28 H -2.6790 0.2953 -1.4525 H 1 UNK 0.2038
29 H1 -1.1399 2.0092 0.2786 H 1 UNK 0.0890
30 H2 -3.3992 2.7727 -0.0448 H 1 UNK 0.0814
31 H3 -4.2580 1.3031 0.0017 H 1 UNK 0.0814
32 H4 -1.3456 1.5309 -2.8958 H 1 UNK 0.0814
33 H5 -1.4434 2.9318 -1.9334 H 1 UNK 0.0814
34 H6 -4.8635 3.2881 -1.7731 H 1 UNK 0.0319
35 H7 -5.1487 1.6452 -2.1837 H 1 UNK 0.0319
36 H8 -3.4849 1.7548 -3.7705 H 1 UNK 0.0319
37 H9 -3.2487 3.4167 -3.4085 H 1 UNK 0.0319
38 H10 -0.5268 -0.5797 -1.1208 H 1 UNK 0.0520
39 H11 0.1226 0.9920 -1.5553 H 1 UNK 0.0520
40 H12 -1.2823 0.1271 1.7988 H 1 UNK 0.0617
41 H13 -2.8704 0.7738 1.4593 H 1 UNK 0.0617
42 H14 0.4517 -1.8157 0.4044 H 1 UNK 0.0513
43 H15 1.5821 -1.1532 1.5720 H 1 UNK 0.0513
44 H16 -3.9024 -1.2773 1.9879 H 1 UNK 0.0562
45 H17 -2.3297 -1.9270 2.3989 H 1 UNK 0.0562
46 H18 -4.1477 -2.9968 0.2651 H 1 UNK 0.0318
47 H19 0.8543 0.7374 2.7995 H 1 UNK 0.0636
48 H20 2.1099 2.2011 -0.9356 H 1 UNK 0.0636
49 H21 -1.5632 -4.1127 1.3113 H 1 UNK 0.0233
50 H22 -1.7950 -3.3657 -0.2512 H 1 UNK 0.0233
51 H23 -2.5974 -4.8716 0.1248 H 1 UNK 0.0233
52 H24 -3.4903 -4.1369 2.9719 H 1 UNK 0.0233
53 H25 -4.4821 -4.9086 1.7578 H 1 UNK 0.0233
54 H26 -5.0194 -3.4270 2.5124 H 1 UNK 0.0233
55 H27 1.2054 -2.3743 -1.8395 H 1 UNK 0.0621
56 H28 3.9027 -0.8031 0.9758 H 1 UNK 0.0621
57 H29 1.8695 2.6524 3.8912 H 1 UNK 0.0618
58 H30 3.1253 4.1159 0.1563 H 1 UNK 0.0618
59 H31 3.0053 4.3413 2.5698 H 1 UNK 0.0618
60 H32 3.0646 -3.0301 -3.2547 H 1 UNK 0.0618
61 H33 5.7619 -1.4586 -0.4399 H 1 UNK 0.0618
62 H34 5.3428 -2.5718 -2.5552 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 10 1
2 1 13 1
3 2 4 1
4 2 5 1
5 2 6 1
6 3 9 1
7 3 11 1
8 3 12 1
9 4 9 1
10 4 10 1
11 5 7 1
12 6 8 1
13 7 8 1
14 11 15 1
15 12 16 ar
16 12 17 ar
17 13 14 1
18 14 18 1
19 14 19 1
20 15 20 ar
21 15 21 ar
22 16 22 ar
23 17 23 ar
24 20 25 ar
25 21 26 ar
26 22 24 ar
27 23 24 ar
28 25 27 ar
29 26 27 ar
30 2 28 1
31 4 29 1
32 5 30 1
33 5 31 1
34 6 32 1
35 6 33 1
36 7 34 1
37 7 35 1
38 8 36 1
39 8 37 1
40 9 38 1
41 9 39 1
42 10 40 1
43 10 41 1
44 11 42 1
45 11 43 1
46 13 44 1
47 13 45 1
48 14 46 1
49 16 47 1
50 17 48 1
51 18 49 1
52 18 50 1
53 18 51 1
54 19 52 1
55 19 53 1
56 19 54 1
57 20 55 1
58 21 56 1
59 22 57 1
60 23 58 1
61 24 59 1
62 25 60 1
63 26 61 1
64 27 62 1
@<TRIPOS>MOLECULE
FDBD01089
56 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -6.9484 -0.0231 0.0477 N.4 1 UNK 0.2369
2 N1 6.9420 0.0073 0.0274 N.4 1 UNK 0.2369
3 C -5.7026 0.7782 -0.0013 C.3 1 UNK -0.0309
4 C1 5.6927 -0.7895 0.0171 C.3 1 UNK -0.0309
5 C2 -4.4806 -0.1312 -0.0600 C.3 1 UNK -0.0125
6 C3 4.4719 0.1223 0.0156 C.3 1 UNK -0.0125
7 C4 -3.1545 0.6360 -0.0623 C.3 1 UNK -0.0483
8 C5 3.1432 -0.6389 -0.0045 C.3 1 UNK -0.0483
9 C6 -1.9270 -0.2798 -0.1322 C.3 1 UNK -0.0529
10 C7 1.9529 0.3245 -0.0163 C.3 1 UNK -0.0529
11 C8 -0.6011 0.4819 -0.0565 C.3 1 UNK -0.0531
12 C9 0.6258 -0.4358 -0.0664 C.3 1 UNK -0.0531
13 C10 -7.0683 -0.9246 -1.1897 C.3 1 UNK -0.0418
14 C11 -6.9728 -0.9204 1.2937 C.3 1 UNK -0.0418
15 C12 -8.1838 0.8879 0.0935 C.3 1 UNK -0.0418
16 C13 7.0550 0.8648 -1.2416 C.3 1 UNK -0.0418
17 C14 6.9814 0.9475 1.2412 C.3 1 UNK -0.0418
18 C15 8.1741 -0.9069 0.0944 C.3 1 UNK -0.0418
19 H -5.6436 1.3901 0.8745 H 1 UNK 0.0815
20 H1 -5.7201 1.3890 -0.8797 H 1 UNK 0.0815
21 H2 5.6656 -1.4113 0.8875 H 1 UNK 0.0815
22 H3 5.6748 -1.3895 -0.8687 H 1 UNK 0.0815
23 H4 -4.5357 -0.7170 -0.9537 H 1 UNK 0.0317
24 H5 -4.4943 -0.7381 0.8211 H 1 UNK 0.0317
25 H6 4.5172 0.7481 -0.8511 H 1 UNK 0.0317
26 H7 4.4985 0.6866 0.9243 H 1 UNK 0.0317
27 H8 -3.0955 1.2158 0.8350 H 1 UNK 0.0267
28 H9 -3.1437 1.2496 -0.9388 H 1 UNK 0.0267
29 H10 3.0825 -1.2580 0.8661 H 1 UNK 0.0267
30 H11 3.1067 -1.2332 -0.8935 H 1 UNK 0.0267
31 H12 -1.9572 -0.8190 -1.0559 H 1 UNK 0.0265
32 H13 -1.9680 -0.9317 0.7153 H 1 UNK 0.0265
33 H14 2.0250 0.9577 -0.8758 H 1 UNK 0.0265
34 H15 1.9774 0.9042 0.8827 H 1 UNK 0.0265
35 H16 -0.5895 1.0548 0.8471 H 1 UNK 0.0265
36 H17 -0.5410 1.1012 -0.9270 H 1 UNK 0.0265
37 H18 0.5728 -1.0823 0.7845 H 1 UNK 0.0265
38 H19 0.6071 -0.9788 -0.9882 H 1 UNK 0.0265
39 H20 -6.2171 -1.5706 -1.2442 H 1 UNK 0.0778
40 H21 -7.1126 -0.3180 -2.0700 H 1 UNK 0.0778
41 H22 -7.9588 -1.5134 -1.1171 H 1 UNK 0.0778
42 H23 -6.1197 -1.5662 1.2849 H 1 UNK 0.0778
43 H24 -7.8661 -1.5094 1.2916 H 1 UNK 0.0778
44 H25 -6.9496 -0.3108 2.1728 H 1 UNK 0.0778
45 H26 -8.1896 1.5245 -0.7665 H 1 UNK 0.0778
46 H27 -8.1530 1.4863 0.9800 H 1 UNK 0.0778
47 H28 -9.0696 0.2877 0.0989 H 1 UNK 0.0778
48 H29 6.2059 1.5122 -1.3114 H 1 UNK 0.0778
49 H30 7.0893 0.2278 -2.1006 H 1 UNK 0.0778
50 H31 7.9485 1.4519 -1.1970 H 1 UNK 0.0778
51 H32 6.1310 1.5965 1.2174 H 1 UNK 0.0778
52 H33 7.8771 1.5320 1.2106 H 1 UNK 0.0778
53 H34 6.9636 0.3690 2.1412 H 1 UNK 0.0778
54 H35 8.1697 -1.5733 -0.7428 H 1 UNK 0.0778
55 H36 8.1487 -1.4737 1.0016 H 1 UNK 0.0778
56 H37 9.0623 -0.3107 0.0711 H 1 UNK 0.0778
@<TRIPOS>BOND
1 1 3 1
2 1 13 1
3 1 14 1
4 1 15 1
5 2 4 1
6 2 16 1
7 2 17 1
8 2 18 1
9 3 5 1
10 4 6 1
11 5 7 1
12 6 8 1
13 7 9 1
14 8 10 1
15 9 11 1
16 10 12 1
17 11 12 1
18 3 19 1
19 3 20 1
20 4 21 1
21 4 22 1
22 5 23 1
23 5 24 1
24 6 25 1
25 6 26 1
26 7 27 1
27 7 28 1
28 8 29 1
29 8 30 1
30 9 31 1
31 9 32 1
32 10 33 1
33 10 34 1
34 11 35 1
35 11 36 1
36 12 37 1
37 12 38 1
38 13 39 1
39 13 40 1
40 13 41 1
41 14 42 1
42 14 43 1
43 14 44 1
44 15 45 1
45 15 46 1
46 15 47 1
47 16 48 1
48 16 49 1
49 16 50 1
50 17 51 1
51 17 52 1
52 17 53 1
53 18 54 1
54 18 55 1
55 18 56 1
@<TRIPOS>MOLECULE
FDBD01090
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.6482 1.1226 1.2881 S.3 1 UNK -0.0857
2 N -0.4474 -0.1408 -0.5076 N.pl3 1 UNK -0.2979
3 N1 4.3255 -1.1162 0.5089 N.4 1 UNK 0.2311
4 C 1.9156 -0.7047 0.0477 C.3 1 UNK 0.0124
5 C1 0.7684 -0.8218 -0.9714 C.3 1 UNK 0.0247
6 C2 3.2330 -1.3446 -0.4308 C.3 1 UNK -0.0283
7 C3 1.5144 -1.2921 1.4056 C.3 1 UNK -0.0561
8 C4 -1.6018 -0.9369 -0.2978 C.ar 1 UNK 0.0479
9 C5 -0.3933 1.2693 -0.3688 C.ar 1 UNK 0.0479
10 C6 -2.6783 -0.4643 0.4788 C.ar 1 UNK 0.0341
11 C7 -1.3503 1.9604 0.4004 C.ar 1 UNK 0.0341
12 C8 -1.7446 -2.2153 -0.8802 C.ar 1 UNK -0.0393
13 C9 0.5908 2.0474 -1.0171 C.ar 1 UNK -0.0393
14 C10 4.5833 0.3166 0.6601 C.3 1 UNK -0.0433
15 C11 5.5377 -1.8070 0.0665 C.3 1 UNK -0.0433
16 C12 -3.8241 -1.2551 0.6778 C.ar 1 UNK -0.0462
17 C13 -1.2967 3.3598 0.5285 C.ar 1 UNK -0.0462
18 C14 -2.8876 -2.9950 -0.6833 C.ar 1 UNK -0.0599
19 C15 0.6367 3.4384 -0.8904 C.ar 1 UNK -0.0599
20 C16 -3.9270 -2.5157 0.0992 C.ar 1 UNK -0.0606
21 C17 -0.3061 4.0951 -0.1141 C.ar 1 UNK -0.0606
22 H 4.0506 -1.4932 1.4159 H 1 UNK 0.2028
23 H1 2.0981 0.3444 0.1520 H 1 UNK 0.0365
24 H2 1.0803 -0.3818 -1.8955 H 1 UNK 0.0472
25 H3 0.5402 -1.8597 -1.0962 H 1 UNK 0.0472
26 H4 3.0854 -2.3988 -0.5391 H 1 UNK 0.0817
27 H5 3.4998 -0.8929 -1.3633 H 1 UNK 0.0817
28 H6 1.3321 -2.3412 1.3005 H 1 UNK 0.0235
29 H7 0.6259 -0.8089 1.7548 H 1 UNK 0.0235
30 H8 2.3052 -1.1362 2.1093 H 1 UNK 0.0235
31 H9 -0.9819 -2.5850 -1.4690 H 1 UNK 0.0636
32 H10 1.2974 1.5746 -1.6021 H 1 UNK 0.0636
33 H11 4.8734 0.7284 -0.2839 H 1 UNK 0.0777
34 H12 5.3697 0.4645 1.3705 H 1 UNK 0.0777
35 H13 3.6953 0.8044 1.0043 H 1 UNK 0.0777
36 H14 5.8401 -1.4226 -0.8852 H 1 UNK 0.0777
37 H15 5.3400 -2.8551 -0.0186 H 1 UNK 0.0777
38 H16 6.3192 -1.6482 0.7799 H 1 UNK 0.0777
39 H17 -4.5971 -0.8961 1.2596 H 1 UNK 0.0629
40 H18 -2.0001 3.8467 1.1057 H 1 UNK 0.0629
41 H19 -2.9580 -3.9273 -1.1202 H 1 UNK 0.0618
42 H20 1.3721 3.9767 -1.3745 H 1 UNK 0.0618
43 H21 -4.7708 -3.0901 0.2512 H 1 UNK 0.0618
44 H22 -0.2731 5.1217 -0.0138 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 10 1
2 1 11 1
3 2 5 1
4 2 8 1
5 2 9 1
6 3 6 1
7 3 14 1
8 3 15 1
9 4 5 1
10 4 6 1
11 4 7 1
12 8 10 ar
13 8 12 ar
14 9 11 ar
15 9 13 ar
16 10 16 ar
17 11 17 ar
18 12 18 ar
19 13 19 ar
20 16 20 ar
21 17 21 ar
22 18 20 ar
23 19 21 ar
24 3 22 1
25 4 23 1
26 5 24 1
27 5 25 1
28 6 26 1
29 6 27 1
30 7 28 1
31 7 29 1
32 7 30 1
33 12 31 1
34 13 32 1
35 14 33 1
36 14 34 1
37 14 35 1
38 15 36 1
39 15 37 1
40 15 38 1
41 16 39 1
42 17 40 1
43 18 41 1
44 19 42 1
45 20 43 1
46 21 44 1
@<TRIPOS>MOLECULE
FDBD01091
30 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.4542 1.2027 -0.3240 O.2 1 UNK -0.3592
2 O1 1.2058 -1.7312 0.6391 O.2 1 UNK -0.2671
3 N -0.8024 0.1314 0.6104 N.3 1 UNK -0.2360
4 N1 0.5245 0.4594 0.3842 N.am 1 UNK -0.2453
5 N2 3.0818 1.1503 -0.1124 N.ar 1 UNK -0.0734
6 C -1.6165 0.5282 -0.5397 C.3 1 UNK 0.0387
7 C1 -3.0686 0.2620 -0.3266 C.ar 1 UNK -0.0320
8 C2 -3.6150 -0.9653 -0.7017 C.ar 1 UNK -0.0573
9 C3 -3.8803 1.2404 0.2474 C.ar 1 UNK -0.0573
10 C4 2.8550 -0.1234 0.1407 C.ar 1 UNK 0.1690
11 C5 1.4756 -0.5508 0.4180 C.2 1 UNK 0.2792
12 C6 -4.9728 -1.2144 -0.5026 C.ar 1 UNK -0.0615
13 C7 -5.2382 0.9914 0.4465 C.ar 1 UNK -0.0615
14 C8 3.9782 -0.9310 0.1141 C.ar 1 UNK 0.0125
15 C9 4.9767 -0.0428 -0.1865 C.ar 1 UNK 0.1350
16 C10 -5.7845 -0.2360 0.0716 C.ar 1 UNK -0.0617
17 C11 6.4266 -0.1708 -0.3787 C.3 1 UNK -0.0037
18 H -1.1338 0.6179 1.4434 H 1 UNK 0.1446
19 H1 0.7875 1.3907 0.2031 H 1 UNK 0.1693
20 H2 -1.2889 -0.0200 -1.3982 H 1 UNK 0.0490
21 H3 -1.4946 1.5822 -0.6779 H 1 UNK 0.0490
22 H4 -3.0145 -1.6891 -1.1266 H 1 UNK 0.0621
23 H5 -3.4762 2.1486 0.5248 H 1 UNK 0.0621
24 H6 -5.3769 -2.1225 -0.7801 H 1 UNK 0.0618
25 H7 -5.8387 1.7153 0.8712 H 1 UNK 0.0618
26 H8 4.0465 -1.9474 0.2793 H 1 UNK 0.0676
27 H9 -6.7892 -0.4203 0.2190 H 1 UNK 0.0618
28 H10 6.8424 0.7887 -0.6055 H 1 UNK 0.0309
29 H11 6.6211 -0.8440 -1.1873 H 1 UNK 0.0309
30 H12 6.8729 -0.5504 0.5166 H 1 UNK 0.0309
@<TRIPOS>BOND
1 1 5 ar
2 1 15 ar
3 2 11 2
4 3 4 1
5 3 6 1
6 4 11 am
7 5 10 ar
8 6 7 1
9 7 8 ar
10 7 9 ar
11 8 12 ar
12 9 13 ar
13 10 11 1
14 10 14 ar
15 12 16 ar
16 13 16 ar
17 14 15 ar
18 15 17 1
19 3 18 1
20 4 19 1
21 6 20 1
22 6 21 1
23 8 22 1
24 9 23 1
25 12 24 1
26 13 25 1
27 14 26 1
28 16 27 1
29 17 28 1
30 17 29 1
31 17 30 1
@<TRIPOS>MOLECULE
FDBD01092
111 116 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 2.7955 -4.8645 0.4725 O.3 1 UNK -0.3684
2 O1 4.7599 -3.0324 1.8885 O.3 1 UNK -0.4528
3 O2 5.9775 -2.7156 -0.4227 O.3 1 UNK -0.4545
4 O3 7.3472 -0.6232 -0.8600 O.3 1 UNK -0.3839
5 O4 1.2230 -1.0213 1.4530 O.3 1 UNK -0.3907
6 O5 0.9648 0.4907 -0.8341 O.2 1 UNK -0.2936
7 O6 2.4188 2.1007 -2.2763 O.3 1 UNK -0.3799
8 O7 6.0647 2.7543 0.9162 O.3 1 UNK -0.4550
9 O8 5.9507 -4.0402 3.4496 O.2 1 UNK -0.2511
10 O9 6.3238 -2.6188 -2.6373 O.2 1 UNK -0.2449
11 O10 7.2068 2.1736 2.7813 O.2 1 UNK -0.2478
12 O11 8.1306 4.8342 2.7313 O.3 1 UNK -0.3786
13 O12 9.6387 0.6521 -1.0312 O.3 1 UNK -0.4447
14 O13 10.6579 1.1241 0.9374 O.2 1 UNK -0.2264
15 N 9.1736 2.5623 -0.0064 N.am 1 UNK -0.2712
16 C 3.7556 -1.6858 0.1734 C.3 1 UNK 0.0580
17 C1 3.7567 -3.1062 0.8403 C.3 1 UNK 0.1696
18 C2 2.4522 -1.4005 -0.6583 C.3 1 UNK 0.0651
19 C3 2.4053 -3.7391 1.2620 C.3 1 UNK 0.1035
20 C4 5.1132 -1.5805 -0.6131 C.3 1 UNK 0.1404
21 C5 6.0012 -0.3025 -0.5030 C.3 1 UNK 0.1156
22 C6 1.2358 -1.7671 0.2301 C.3 1 UNK 0.0704
23 C7 1.1417 -3.2614 0.5341 C.3 1 UNK 0.0043
24 C8 5.5149 0.7307 -1.5322 C.3 1 UNK 0.0216
25 C9 3.9385 -4.2759 -0.1550 C.3 1 UNK 0.0909
26 C10 2.0558 0.0083 -1.1000 C.2 1 UNK 0.1745
27 C11 6.0752 0.2759 0.9365 C.3 1 UNK 0.0215
28 C12 4.1733 1.1067 -0.9890 C.2 1 UNK -0.0234
29 C13 2.4550 -2.2823 -1.9226 C.3 1 UNK -0.0498
30 C14 3.0109 0.8564 -1.8902 C.3 1 UNK 0.1356
31 C15 5.2685 1.5845 1.1534 C.3 1 UNK 0.1271
32 C16 4.0623 1.5704 0.2611 C.2 1 UNK -0.0299
33 C17 6.4560 1.9491 -1.6202 C.3 1 UNK -0.0532
34 C18 5.4471 0.1003 -2.9397 C.3 1 UNK -0.0532
35 C19 2.7738 2.0422 0.8707 C.3 1 UNK -0.0400
36 C20 5.1184 -4.1402 2.5636 C.2 1 UNK 0.3046
37 C21 6.5580 -3.1328 -1.5542 C.2 1 UNK 0.3395
38 C22 4.5436 -5.4974 2.2713 C.3 1 UNK 0.0333
39 C23 7.0454 2.9008 1.8131 C.2 1 UNK 0.3388
40 C24 7.5341 -4.2827 -1.4808 C.ar 1 UNK 0.0590
41 C25 7.9654 4.0552 1.5431 C.3 1 UNK 0.1741
42 C26 8.1583 -4.7557 -2.6385 C.ar 1 UNK -0.0478
43 C27 7.8135 -4.8766 -0.2471 C.ar 1 UNK -0.0478
44 C28 9.3318 3.5209 1.0726 C.3 1 UNK 0.0878
45 C29 9.0583 -5.8217 -2.5627 C.ar 1 UNK -0.0610
46 C30 8.7111 -5.9442 -0.1703 C.ar 1 UNK -0.0610
47 C31 9.3338 -6.4163 -1.3286 C.ar 1 UNK -0.0617
48 C32 10.2162 4.6741 0.6119 C.ar 1 UNK -0.0241
49 C33 11.2862 5.0864 1.4101 C.ar 1 UNK -0.0567
50 C34 9.9616 5.3153 -0.6035 C.ar 1 UNK -0.0567
51 C35 9.8863 1.4210 0.0382 C.2 1 UNK 0.4013
52 C36 12.1089 6.1340 0.9883 C.ar 1 UNK -0.0614
53 C37 10.7841 6.3633 -1.0249 C.ar 1 UNK -0.0614
54 C38 11.8599 6.7695 -0.2313 C.ar 1 UNK -0.0617
55 C39 10.3437 -0.6049 -1.0376 C.3 1 UNK 0.1068
56 C40 11.8703 -0.3925 -1.0830 C.3 1 UNK -0.0253
57 C41 9.9286 -1.3719 -2.3070 C.3 1 UNK -0.0253
58 C42 9.9707 -1.4761 0.1799 C.3 1 UNK -0.0253
59 H 7.3647 -0.9919 -1.7570 H 1 UNK 0.2104
60 H1 1.2829 -0.0737 1.2545 H 1 UNK 0.2098
61 H2 1.6641 1.9318 -2.8618 H 1 UNK 0.2108
62 H3 7.2673 5.1674 3.0221 H 1 UNK 0.2106
63 H4 8.5589 2.7429 -0.7539 H 1 UNK 0.1527
64 H5 3.7136 -0.8989 0.8972 H 1 UNK 0.0388
65 H6 2.1488 -3.6847 2.2994 H 1 UNK 0.0638
66 H7 4.6863 -1.5297 -1.5929 H 1 UNK 0.0768
67 H8 0.3755 -1.5009 -0.3477 H 1 UNK 0.0604
68 H9 0.2882 -3.4422 1.1536 H 1 UNK 0.0317
69 H10 1.0475 -3.7980 -0.3868 H 1 UNK 0.0317
70 H11 3.8042 -4.0169 -1.1844 H 1 UNK 0.0601
71 H12 4.8661 -4.7984 -0.2619 H 1 UNK 0.0601
72 H13 7.1017 0.4761 1.1627 H 1 UNK 0.0334
73 H14 5.6372 -0.4586 1.5796 H 1 UNK 0.0334
74 H15 2.7285 -3.2826 -1.6591 H 1 UNK 0.0240
75 H16 3.1603 -1.8935 -2.6271 H 1 UNK 0.0240
76 H17 1.4781 -2.2829 -2.3592 H 1 UNK 0.0240
77 H18 3.2952 0.3598 -2.7943 H 1 UNK 0.0721
78 H19 4.9605 1.6266 2.1773 H 1 UNK 0.0783
79 H20 6.5283 2.4141 -0.6592 H 1 UNK 0.0239
80 H21 6.0658 2.6508 -2.3275 H 1 UNK 0.0239
81 H22 7.4269 1.6279 -1.9349 H 1 UNK 0.0239
82 H23 4.8004 -0.7519 -2.9181 H 1 UNK 0.0239
83 H24 6.4275 -0.2036 -3.2420 H 1 UNK 0.0239
84 H25 5.0664 0.8194 -3.6346 H 1 UNK 0.0239
85 H26 1.9927 1.9860 0.1416 H 1 UNK 0.0276
86 H27 2.8839 3.0549 1.1981 H 1 UNK 0.0276
87 H28 2.5266 1.4219 1.7068 H 1 UNK 0.0276
88 H29 3.8333 -5.4199 1.4748 H 1 UNK 0.0342
89 H30 4.0580 -5.8752 3.1467 H 1 UNK 0.0342
90 H31 5.3302 -6.1636 1.9842 H 1 UNK 0.0342
91 H32 7.5437 4.6743 0.7790 H 1 UNK 0.0733
92 H33 7.9542 -4.3171 -3.5501 H 1 UNK 0.0626
93 H34 7.3559 -4.5258 0.6088 H 1 UNK 0.0626
94 H35 9.7964 3.0258 1.8996 H 1 UNK 0.0581
95 H36 9.5194 -6.1698 -3.4178 H 1 UNK 0.0618
96 H37 8.9141 -6.3838 0.7411 H 1 UNK 0.0618
97 H38 9.9975 -7.2045 -1.2726 H 1 UNK 0.0618
98 H39 11.4689 4.6173 2.3110 H 1 UNK 0.0621
99 H40 9.1668 5.0150 -1.1893 H 1 UNK 0.0621
100 H41 12.9000 6.4383 1.5770 H 1 UNK 0.0618
101 H42 10.5970 6.8373 -1.9223 H 1 UNK 0.0618
102 H43 12.4710 7.5393 -0.5459 H 1 UNK 0.0618
103 H44 12.1213 0.2121 -1.9294 H 1 UNK 0.0268
104 H45 12.3600 -1.3404 -1.1640 H 1 UNK 0.0268
105 H46 12.1889 0.0981 -0.1871 H 1 UNK 0.0268
106 H47 10.1753 -0.7912 -3.1712 H 1 UNK 0.0268
107 H48 8.8739 -1.5509 -2.2867 H 1 UNK 0.0268
108 H49 10.4483 -2.3065 -2.3450 H 1 UNK 0.0268
109 H50 10.2477 -0.9683 1.0801 H 1 UNK 0.0268
110 H51 10.4901 -2.4099 0.1228 H 1 UNK 0.0268
111 H52 8.9156 -1.6543 0.1811 H 1 UNK 0.0268
@<TRIPOS>BOND
1 19 1 1
2 25 1 1
3 2 36 1
4 3 37 1
5 26 6 2
6 39 8 1
7 36 9 2
8 37 10 2
9 39 11 2
10 51 13 1
11 13 55 1
12 51 14 2
13 15 51 am
14 16 17 1
15 16 18 1
16 20 16 1
17 17 2 1
18 17 19 1
19 17 25 1
20 18 22 1
21 26 18 1
22 18 29 1
23 19 23 1
24 20 3 1
25 21 20 1
26 21 4 1
27 21 24 1
28 27 21 1
29 22 5 1
30 22 23 1
31 28 24 1
32 24 33 1
33 24 34 1
34 30 26 1
35 31 27 1
36 28 30 1
37 32 28 2
38 30 7 1
39 8 31 1
40 31 32 1
41 32 35 1
42 36 38 1
43 37 40 1
44 40 42 ar
45 40 43 ar
46 41 12 1
47 41 39 1
48 44 41 1
49 42 45 ar
50 43 46 ar
51 44 15 1
52 44 48 1
53 45 47 ar
54 46 47 ar
55 48 49 ar
56 48 50 ar
57 49 52 ar
58 50 53 ar
59 52 54 ar
60 53 54 ar
61 55 56 1
62 55 57 1
63 55 58 1
64 4 59 1
65 5 60 1
66 7 61 1
67 12 62 1
68 15 63 1
69 16 64 1
70 19 65 1
71 20 66 1
72 22 67 1
73 23 68 1
74 23 69 1
75 25 70 1
76 25 71 1
77 27 72 1
78 27 73 1
79 29 74 1
80 29 75 1
81 29 76 1
82 30 77 1
83 31 78 1
84 33 79 1
85 33 80 1
86 33 81 1
87 34 82 1
88 34 83 1
89 34 84 1
90 35 85 1
91 35 86 1
92 35 87 1
93 38 88 1
94 38 89 1
95 38 90 1
96 41 91 1
97 42 92 1
98 43 93 1
99 44 94 1
100 45 95 1
101 46 96 1
102 47 97 1
103 49 98 1
104 50 99 1
105 52 100 1
106 53 101 1
107 54 102 1
108 56 103 1
109 56 104 1
110 56 105 1
111 57 106 1
112 57 107 1
113 57 108 1
114 58 109 1
115 58 110 1
116 58 111 1
@<TRIPOS>MOLECULE
FDBD01093
106 107 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 I 6.7525 2.2027 -0.8641 I 1 UNK -0.0411
2 I1 4.1342 -0.7610 0.4761 I 1 UNK -0.0411
3 I2 12.3585 0.4301 -1.6062 I 1 UNK -0.0411
4 I3 6.2774 -4.6679 -3.4528 I 1 UNK -0.0411
5 I4 11.2483 5.6231 1.2120 I 1 UNK -0.0422
6 I5 2.0305 -6.3964 0.4190 I 1 UNK -0.0422
7 O 7.3489 -1.7929 0.3980 O.3 1 UNK -0.3887
8 O1 8.7074 -0.5138 -3.7287 O.2 1 UNK -0.2756
9 O2 3.7465 -0.9025 -2.8413 O.2 1 UNK -0.2756
10 O3 13.6766 3.1403 -1.2398 O.2 1 UNK -0.2701
11 O4 4.5233 -7.0174 -2.8648 O.2 1 UNK -0.2701
12 O5 7.2539 4.2835 1.2820 O.2 1 UNK -0.2701
13 O6 1.6691 -2.3361 1.3357 O.2 1 UNK -0.2701
14 O7 16.7304 4.9699 2.3077 O.3 1 UNK -0.3880
15 O8 3.1129 -9.7005 0.6340 O.3 1 UNK -0.3880
16 O9 6.9306 9.3349 1.0864 O.3 1 UNK -0.3880
17 O10 -0.5151 -4.3101 2.0142 O.3 1 UNK -0.3880
18 O11 15.2289 4.4987 4.7136 O.3 1 UNK -0.3924
19 O12 4.3151 -12.2973 0.8098 O.3 1 UNK -0.3924
20 O13 9.6393 10.0483 1.1834 O.3 1 UNK -0.3924
21 O14 -2.1040 -5.2472 4.2252 O.3 1 UNK -0.3924
22 N 9.2361 0.4809 -1.7627 N.am 1 UNK -0.2672
23 N1 5.6097 -1.9150 -2.0691 N.am 1 UNK -0.2672
24 N2 13.5400 3.7274 0.9203 N.am 1 UNK -0.3088
25 N3 4.5313 -7.6799 -0.7217 N.am 1 UNK -0.3088
26 N4 8.3931 6.0157 0.4210 N.am 1 UNK -0.3088
27 N5 2.3009 -4.1882 2.4419 N.am 1 UNK -0.3088
28 C 7.5349 -1.0529 -0.8114 C.3 1 UNK 0.0873
29 C1 9.0315 -0.7335 -0.9901 C.3 1 UNK 0.0473
30 C2 7.0590 -1.9090 -1.9984 C.3 1 UNK 0.0473
31 C3 9.6828 1.6450 -1.0861 C.ar 1 UNK 0.0641
32 C4 4.8984 -2.9555 -1.4173 C.ar 1 UNK 0.0641
33 C5 9.0483 0.4758 -3.1020 C.2 1 UNK 0.2168
34 C6 4.9628 -0.9452 -2.7511 C.2 1 UNK 0.2168
35 C7 8.7577 2.5641 -0.5855 C.ar 1 UNK 0.0489
36 C8 4.0919 -2.6604 -0.3142 C.ar 1 UNK 0.0489
37 C9 11.0519 1.8666 -0.9301 C.ar 1 UNK 0.0489
38 C10 5.0117 -4.2704 -1.8790 C.ar 1 UNK 0.0489
39 C11 9.2064 3.7123 0.0810 C.ar 1 UNK 0.0654
40 C12 3.2867 -3.6607 0.2433 C.ar 1 UNK 0.0654
41 C13 11.5094 3.0397 -0.3161 C.ar 1 UNK 0.0654
42 C14 4.2686 -5.2894 -1.2699 C.ar 1 UNK 0.0654
43 C15 10.5829 3.9454 0.2186 C.ar 1 UNK 0.0397
44 C16 3.3422 -4.9635 -0.2696 C.ar 1 UNK 0.0397
45 C17 9.2743 1.7536 -3.8604 C.3 1 UNK 0.0127
46 C18 5.7734 0.1215 -3.4336 C.3 1 UNK 0.0127
47 C19 12.9973 3.3106 -0.2397 C.2 1 UNK 0.2462
48 C20 4.4513 -6.7353 -1.6798 C.2 1 UNK 0.2462
49 C21 8.2066 4.7004 0.6420 C.2 1 UNK 0.2462
50 C22 2.3535 -3.3446 1.3920 C.2 1 UNK 0.2462
51 C23 14.9698 3.9669 0.9835 C.3 1 UNK 0.0401
52 C24 4.6825 -9.0700 -1.1100 C.3 1 UNK 0.0401
53 C25 7.4501 6.9735 0.9667 C.3 1 UNK 0.0401
54 C26 1.3602 -3.9303 3.5149 C.3 1 UNK 0.0401
55 C27 15.3278 4.6890 2.2954 C.3 1 UNK 0.0936
56 C28 4.4146 -9.9753 0.1070 C.3 1 UNK 0.0936
57 C29 7.9272 8.4047 0.6528 C.3 1 UNK 0.0936
58 C30 0.0643 -4.7219 3.2559 C.3 1 UNK 0.0936
59 C31 14.9754 3.7914 3.4965 C.3 1 UNK 0.0716
60 C32 4.4916 -11.4502 -0.3282 C.3 1 UNK 0.0716
61 C33 9.2515 8.6874 1.3910 C.3 1 UNK 0.0716
62 C34 -0.9254 -4.4561 4.4059 C.3 1 UNK 0.0716
63 H 7.6466 -1.2602 1.1520 H 1 UNK 0.2099
64 H1 16.9536 5.5352 1.5517 H 1 UNK 0.2099
65 H2 3.0646 -8.7713 0.9081 H 1 UNK 0.2099
66 H3 6.0980 9.1566 0.6218 H 1 UNK 0.2099
67 H4 0.1114 -4.4793 1.2932 H 1 UNK 0.2099
68 H5 15.0066 3.9323 5.4690 H 1 UNK 0.2095
69 H6 4.3641 -13.2256 0.5326 H 1 UNK 0.2095
70 H7 10.4723 10.2218 1.6492 H 1 UNK 0.2095
71 H8 -2.7231 -5.0757 4.9520 H 1 UNK 0.2095
72 H9 12.9747 3.8676 1.7141 H 1 UNK 0.1491
73 H10 4.4877 -7.4300 0.2296 H 1 UNK 0.1491
74 H11 9.1641 6.3251 -0.1073 H 1 UNK 0.1491
75 H12 2.8955 -4.9720 2.4799 H 1 UNK 0.1491
76 H13 6.9755 -0.1418 -0.7677 H 1 UNK 0.0625
77 H14 9.4767 -0.6091 -0.0251 H 1 UNK 0.0495
78 H15 9.4837 -1.5453 -1.5207 H 1 UNK 0.0495
79 H16 7.4546 -1.5038 -2.9063 H 1 UNK 0.0495
80 H17 7.4039 -2.9127 -1.8626 H 1 UNK 0.0495
81 H18 9.0867 1.5888 -4.9008 H 1 UNK 0.0323
82 H19 10.2866 2.0734 -3.7268 H 1 UNK 0.0323
83 H20 8.6105 2.5083 -3.4934 H 1 UNK 0.0323
84 H21 5.1168 0.8084 -3.9255 H 1 UNK 0.0323
85 H22 6.4223 -0.3302 -4.1546 H 1 UNK 0.0323
86 H23 6.3579 0.6453 -2.7064 H 1 UNK 0.0323
87 H24 15.2639 4.5746 0.1534 H 1 UNK 0.0488
88 H25 15.4839 3.0291 0.9483 H 1 UNK 0.0488
89 H26 5.6784 -9.2349 -1.4648 H 1 UNK 0.0488
90 H27 3.9841 -9.3012 -1.8870 H 1 UNK 0.0488
91 H28 7.3846 6.8444 2.0269 H 1 UNK 0.0488
92 H29 6.4878 6.8151 0.5266 H 1 UNK 0.0488
93 H30 1.1387 -2.8842 3.5525 H 1 UNK 0.0488
94 H31 1.7870 -4.2358 4.4473 H 1 UNK 0.0488
95 H32 14.7737 5.6018 2.3633 H 1 UNK 0.0632
96 H33 5.1490 -9.7845 0.8615 H 1 UNK 0.0632
97 H34 8.0850 8.5065 -0.4006 H 1 UNK 0.0632
98 H35 0.2857 -5.7675 3.2056 H 1 UNK 0.0632
99 H36 13.9407 3.5231 3.4493 H 1 UNK 0.0583
100 H37 15.5761 2.9064 3.4676 H 1 UNK 0.0583
101 H38 3.7218 -11.6507 -1.0438 H 1 UNK 0.0583
102 H39 5.4485 -11.6410 -0.7674 H 1 UNK 0.0583
103 H40 9.1194 8.5112 2.4381 H 1 UNK 0.0583
104 H41 10.0139 8.0402 1.0105 H 1 UNK 0.0583
105 H42 -0.4649 -4.7127 5.3370 H 1 UNK 0.0583
106 H43 -1.1929 -3.4201 4.4088 H 1 UNK 0.0583
@<TRIPOS>BOND
1 35 1 1
2 36 2 1
3 37 3 1
4 38 4 1
5 43 5 1
6 44 6 1
7 28 7 1
8 33 8 2
9 34 9 2
10 47 10 2
11 48 11 2
12 49 12 2
13 50 13 2
14 55 14 1
15 56 15 1
16 57 16 1
17 58 17 1
18 59 18 1
19 60 19 1
20 61 20 1
21 62 21 1
22 29 22 1
23 22 31 1
24 22 33 am
25 23 30 1
26 32 23 1
27 23 34 am
28 47 24 am
29 24 51 1
30 48 25 am
31 25 52 1
32 49 26 am
33 26 53 1
34 27 50 am
35 54 27 1
36 28 29 1
37 30 28 1
38 31 35 ar
39 31 37 ar
40 36 32 ar
41 32 38 ar
42 33 45 1
43 34 46 1
44 35 39 ar
45 40 36 ar
46 37 41 ar
47 42 38 ar
48 39 43 ar
49 39 49 1
50 40 44 ar
51 50 40 1
52 41 43 ar
53 41 47 1
54 44 42 ar
55 42 48 1
56 51 55 1
57 52 56 1
58 53 57 1
59 58 54 1
60 55 59 1
61 56 60 1
62 57 61 1
63 58 62 1
64 7 63 1
65 14 64 1
66 15 65 1
67 16 66 1
68 17 67 1
69 18 68 1
70 19 69 1
71 20 70 1
72 21 71 1
73 24 72 1
74 25 73 1
75 26 74 1
76 27 75 1
77 28 76 1
78 29 77 1
79 29 78 1
80 30 79 1
81 30 80 1
82 45 81 1
83 45 82 1
84 45 83 1
85 46 84 1
86 46 85 1
87 46 86 1
88 51 87 1
89 51 88 1
90 52 89 1
91 52 90 1
92 53 91 1
93 53 92 1
94 54 93 1
95 54 94 1
96 55 95 1
97 56 96 1
98 57 97 1
99 58 98 1
100 59 99 1
101 59 100 1
102 60 101 1
103 60 102 1
104 61 103 1
105 61 104 1
106 62 105 1
107 62 106 1
@<TRIPOS>MOLECULE
FDBD01094
30 31 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 16.5121 -10.3446 -0.0001 C.ar 1 UNK 0.0870
2 C1 16.5333 -11.7422 -0.0001 C.ar 1 UNK -0.0222
3 N 15.3443 -9.6729 -0.0001 N.2 1 UNK -0.1493
4 C2 17.7157 -9.6363 0.0000 C.ar 1 UNK -0.0311
5 C3 17.7446 -12.4401 -0.0001 C.ar 1 UNK 0.0408
6 N1 14.1894 -10.3668 -0.0002 N.2 1 UNK -0.1493
7 C4 18.9298 -10.3267 0.0000 C.ar 1 UNK -0.0175
8 C5 18.9476 -11.7239 -0.0000 C.ar 1 UNK 0.1258
9 C6 17.7129 -13.9527 -0.0001 C.2 1 UNK 0.0752
10 C7 13.0214 -9.6952 -0.0002 C.ar 1 UNK 0.0870
11 O 20.1668 -12.3921 0.0000 O.3 1 UNK -0.5061
12 O1 18.7935 -14.6012 -0.0001 O.co2 1 UNK -0.5445
13 O2 16.5923 -14.5304 -0.0002 O.co2 1 UNK -0.5445
14 C8 12.9998 -8.2976 -0.0000 C.ar 1 UNK -0.0222
15 C9 11.8181 -10.4039 -0.0003 C.ar 1 UNK -0.0311
16 C10 11.7883 -7.6002 -0.0000 C.ar 1 UNK 0.0408
17 C11 10.6037 -9.7139 -0.0003 C.ar 1 UNK -0.0175
18 C12 10.5856 -8.3167 -0.0002 C.ar 1 UNK 0.1258
19 C13 11.8195 -6.0875 0.0001 C.2 1 UNK 0.0752
20 O3 9.3662 -7.6488 -0.0002 O.3 1 UNK -0.5061
21 O4 10.7386 -5.4394 0.0002 O.co2 1 UNK -0.5445
22 O5 12.9399 -5.5095 0.0002 O.co2 1 UNK -0.5445
23 H 15.6437 -12.2654 -0.0001 H 1 UNK 0.0647
24 H1 17.7080 -8.6043 0.0001 H 1 UNK 0.0640
25 H2 19.8185 -9.8021 0.0000 H 1 UNK 0.0655
26 H3 20.1876 -13.3289 0.0000 H 1 UNK 0.2922
27 H4 13.8892 -7.7741 0.0001 H 1 UNK 0.0647
28 H5 11.8261 -11.4359 -0.0004 H 1 UNK 0.0640
29 H6 9.7151 -10.2387 -0.0004 H 1 UNK 0.0655
30 H7 9.3451 -6.7120 -0.0001 H 1 UNK 0.2922
@<TRIPOS>BOND
1 1 2 ar
2 1 3 1
3 1 4 ar
4 2 5 ar
5 3 6 2
6 4 7 ar
7 5 8 ar
8 5 9 1
9 6 10 1
10 7 8 ar
11 8 11 1
12 9 12 ar
13 9 13 ar
14 10 14 ar
15 10 15 ar
16 14 16 ar
17 15 17 ar
18 16 18 ar
19 16 19 1
20 17 18 ar
21 18 20 1
22 19 21 ar
23 19 22 ar
24 2 23 1
25 4 24 1
26 7 25 1
27 11 26 1
28 14 27 1
29 15 28 1
30 17 29 1
31 20 30 1
@<TRIPOS>MOLECULE
FDBD01095
70 73 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.2927 -2.9146 -1.7596 S.O2 1 UNK 0.0756
2 O 5.3095 -0.9440 0.4850 O.2 1 UNK -0.2742
3 O1 0.9032 -0.1860 1.6935 O.2 1 UNK -0.2696
4 O2 -3.8827 -2.0306 0.7551 O.2 1 UNK -0.2512
5 O3 -0.6631 3.1917 -1.6352 O.3 1 UNK -0.4951
6 O4 -3.1484 -3.9742 -1.2421 O.2 1 UNK -0.1499
7 O5 -1.9865 -2.8689 -3.1828 O.2 1 UNK -0.1499
8 N -4.0709 0.1601 0.0414 N.am 1 UNK -0.2953
9 N1 3.1705 -0.5172 1.2716 N.am 1 UNK -0.2371
10 N2 -2.9428 -1.4006 -1.2882 N.am 1 UNK -0.1693
11 C -4.8119 0.6552 1.1803 C.3 1 UNK 0.0246
12 C1 -5.7673 1.7805 0.7691 C.3 1 UNK -0.0345
13 C2 -3.8662 1.1097 2.2972 C.3 1 UNK -0.0345
14 C3 -5.0318 3.0762 0.4264 C.3 1 UNK -0.0514
15 C4 -3.1340 2.4064 1.9520 C.3 1 UNK -0.0514
16 C5 -4.1060 3.5140 1.5571 C.3 1 UNK -0.0529
17 C6 4.4237 1.2773 0.0971 C.3 1 UNK 0.0675
18 C7 3.0739 1.7684 -0.4015 C.ar 1 UNK -0.0206
19 C8 4.3556 -0.1712 0.6063 C.2 1 UNK 0.2320
20 C9 1.8906 1.2241 0.1138 C.ar 1 UNK 0.0449
21 C10 4.8548 2.1544 1.2903 C.3 1 UNK -0.0474
22 C11 5.5232 1.3475 -0.9866 C.3 1 UNK -0.0474
23 C12 3.1798 -1.7336 2.0765 C.3 1 UNK 0.0266
24 C13 1.9363 0.1290 1.1057 C.2 1 UNK 0.2533
25 C14 -3.6642 -1.1551 -0.0768 C.2 1 UNK 0.3191
26 C15 2.9613 2.8251 -1.3243 C.ar 1 UNK -0.0534
27 C16 2.9541 -2.9910 1.2406 C.3 1 UNK -0.0113
28 C17 0.6372 1.7043 -0.2981 C.ar 1 UNK -0.0075
29 C18 1.6445 -2.9724 0.4911 C.ar 1 UNK -0.0458
30 C19 1.7146 3.3006 -1.7375 C.ar 1 UNK -0.0196
31 C20 0.5523 2.7383 -1.2260 C.ar 1 UNK 0.1208
32 C21 -0.7773 -2.9359 -0.8931 C.ar 1 UNK 0.1086
33 C22 0.4934 -3.4896 1.0855 C.ar 1 UNK -0.0567
34 C23 1.5845 -2.4368 -0.7955 C.ar 1 UNK -0.0567
35 C24 -0.7174 -3.4714 0.3934 C.ar 1 UNK -0.0348
36 C25 0.3737 -2.4186 -1.4877 C.ar 1 UNK -0.0348
37 C26 -0.6736 4.2491 -2.5937 C.3 1 UNK 0.0788
38 H -3.8461 0.7885 -0.6824 H 1 UNK 0.1506
39 H1 -2.8095 -0.6399 -1.8988 H 1 UNK 0.1781
40 H2 -5.4037 -0.1500 1.5628 H 1 UNK 0.0499
41 H3 -6.4408 1.9718 1.5783 H 1 UNK 0.0283
42 H4 -6.2885 1.4603 -0.1088 H 1 UNK 0.0283
43 H5 -3.1415 0.3411 2.4673 H 1 UNK 0.0283
44 H6 -4.4576 1.2925 3.1700 H 1 UNK 0.0283
45 H7 -5.7519 3.8475 0.2492 H 1 UNK 0.0266
46 H8 -4.4357 2.9016 -0.4448 H 1 UNK 0.0266
47 H9 -2.4679 2.2218 1.1352 H 1 UNK 0.0266
48 H10 -2.5963 2.7275 2.8196 H 1 UNK 0.0266
49 H11 -4.6986 3.7752 2.4089 H 1 UNK 0.0265
50 H12 -3.5353 4.3520 1.2151 H 1 UNK 0.0265
51 H13 4.1030 2.1166 2.0507 H 1 UNK 0.0243
52 H14 4.9804 3.1653 0.9629 H 1 UNK 0.0243
53 H15 5.7801 1.7898 1.6851 H 1 UNK 0.0243
54 H16 5.2390 0.7433 -1.8227 H 1 UNK 0.0243
55 H17 6.4458 0.9861 -0.5826 H 1 UNK 0.0243
56 H18 5.6461 2.3617 -1.3048 H 1 UNK 0.0243
57 H19 2.4036 -1.6655 2.8099 H 1 UNK 0.0473
58 H20 4.1451 -1.8148 2.5308 H 1 UNK 0.0473
59 H21 3.8180 3.2578 -1.7037 H 1 UNK 0.0622
60 H22 2.9623 -3.8398 1.8921 H 1 UNK 0.0329
61 H23 3.7384 -3.0380 0.5143 H 1 UNK 0.0329
62 H24 -0.2247 1.2889 0.0887 H 1 UNK 0.0662
63 H25 1.6572 4.0699 -2.4230 H 1 UNK 0.0654
64 H26 0.5377 -3.8857 2.0374 H 1 UNK 0.0621
65 H27 2.4360 -2.0540 -1.2352 H 1 UNK 0.0621
66 H28 -1.5689 -3.8541 0.8332 H 1 UNK 0.0637
67 H29 0.3294 -2.0225 -2.4396 H 1 UNK 0.0637
68 H30 -1.6850 4.5086 -2.8274 H 1 UNK 0.0660
69 H31 -0.1728 3.9290 -3.4834 H 1 UNK 0.0660
70 H32 -0.1709 5.1025 -2.1889 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 6 2
2 1 7 2
3 1 10 1
4 1 32 1
5 2 19 2
6 3 24 2
7 4 25 2
8 5 31 1
9 5 37 1
10 8 11 1
11 8 25 am
12 9 19 am
13 9 23 1
14 9 24 am
15 10 25 am
16 11 12 1
17 11 13 1
18 12 14 1
19 13 15 1
20 14 16 1
21 15 16 1
22 17 18 1
23 17 19 1
24 17 21 1
25 17 22 1
26 18 20 ar
27 18 26 ar
28 20 24 1
29 20 28 ar
30 23 27 1
31 26 30 ar
32 27 29 1
33 28 31 ar
34 29 33 ar
35 29 34 ar
36 30 31 ar
37 32 35 ar
38 32 36 ar
39 33 35 ar
40 34 36 ar
41 8 38 1
42 10 39 1
43 11 40 1
44 12 41 1
45 12 42 1
46 13 43 1
47 13 44 1
48 14 45 1
49 14 46 1
50 15 47 1
51 15 48 1
52 16 49 1
53 16 50 1
54 21 51 1
55 21 52 1
56 21 53 1
57 22 54 1
58 22 55 1
59 22 56 1
60 23 57 1
61 23 58 1
62 26 59 1
63 27 60 1
64 27 61 1
65 28 62 1
66 30 63 1
67 33 64 1
68 34 65 1
69 35 66 1
70 36 67 1
71 37 68 1
72 37 69 1
73 37 70 1
@<TRIPOS>MOLECULE
FDBD01096
47 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.0577 2.9656 0.1292 O.2 1 UNK -0.2756
2 O1 1.7340 1.8697 -1.6284 O.co2 1 UNK -0.5495
3 O2 2.1698 3.0417 0.2638 O.co2 1 UNK -0.5495
4 N -1.9440 0.8427 -0.0867 N.am 1 UNK -0.3009
5 C -3.9774 0.0177 -0.9692 C.3 1 UNK -0.0210
6 C1 -2.9972 -1.1533 -0.7874 C.3 1 UNK -0.0210
7 C2 -3.0381 1.2247 -0.9725 C.3 1 UNK 0.0178
8 C3 -1.9691 -0.5912 0.1979 C.3 1 UNK 0.0178
9 C4 -5.0132 0.1190 0.1602 C.3 1 UNK -0.0485
10 C5 -3.6503 -2.4625 -0.3549 C.3 1 UNK -0.0485
11 C6 -5.6984 -1.2163 0.4228 C.3 1 UNK -0.0527
12 C7 -4.6782 -2.2977 0.7601 C.3 1 UNK -0.0527
13 C8 -1.0316 1.7632 0.3964 C.2 1 UNK 0.2162
14 C9 0.0415 1.2044 1.2959 C.3 1 UNK 0.0324
15 C10 1.2521 0.7907 0.4584 C.3 1 UNK 0.0108
16 C11 2.3525 0.2076 1.3692 C.3 1 UNK -0.0193
17 C12 1.7761 2.0172 -0.2794 C.2 1 UNK 0.0456
18 C13 3.3647 -0.6281 0.6203 C.ar 1 UNK -0.0467
19 C14 3.1437 -1.9873 0.4704 C.ar 1 UNK -0.0586
20 C15 4.4939 -0.0187 0.0986 C.ar 1 UNK -0.0586
21 C16 4.0781 -2.7587 -0.2206 C.ar 1 UNK -0.0615
22 C17 5.4283 -0.7900 -0.5924 C.ar 1 UNK -0.0615
23 C18 5.2204 -2.1601 -0.7519 C.ar 1 UNK -0.0617
24 H -4.5752 -0.0794 -1.8513 H 1 UNK 0.0319
25 H1 -2.5486 -1.4614 -1.7087 H 1 UNK 0.0319
26 H2 -2.6746 1.4176 -1.9602 H 1 UNK 0.0467
27 H3 -3.5272 2.1201 -0.6500 H 1 UNK 0.0467
28 H4 -2.2732 -0.7721 1.2077 H 1 UNK 0.0467
29 H5 -1.0070 -1.0468 0.0898 H 1 UNK 0.0467
30 H6 -5.7544 0.8404 -0.1137 H 1 UNK 0.0269
31 H7 -4.5025 0.4115 1.0538 H 1 UNK 0.0269
32 H8 -2.8834 -3.1250 -0.0117 H 1 UNK 0.0269
33 H9 -4.1722 -2.8470 -1.2062 H 1 UNK 0.0269
34 H10 -6.2418 -1.5085 -0.4514 H 1 UNK 0.0265
35 H11 -6.3607 -1.1013 1.2553 H 1 UNK 0.0265
36 H12 -4.1716 -2.0284 1.6633 H 1 UNK 0.0265
37 H13 -5.1982 -3.2254 0.8777 H 1 UNK 0.0265
38 H14 -0.3396 0.3506 1.8162 H 1 UNK 0.0365
39 H15 0.3376 1.9525 2.0013 H 1 UNK 0.0365
40 H16 0.9660 0.0387 -0.2469 H 1 UNK 0.0368
41 H17 1.8885 -0.4060 2.1129 H 1 UNK 0.0319
42 H18 2.8788 1.0334 1.8004 H 1 UNK 0.0319
43 H19 2.2967 -2.4246 0.8658 H 1 UNK 0.0620
44 H20 4.6423 0.9953 0.2199 H 1 UNK 0.0620
45 H21 3.9242 -3.7723 -0.3387 H 1 UNK 0.0618
46 H22 6.2734 -0.3471 -0.9856 H 1 UNK 0.0618
47 H23 5.9118 -2.7308 -1.2630 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 13 2
2 2 17 ar
3 3 17 ar
4 4 7 1
5 4 8 1
6 4 13 am
7 5 6 1
8 5 7 1
9 5 9 1
10 6 8 1
11 6 10 1
12 9 11 1
13 10 12 1
14 11 12 1
15 13 14 1
16 14 15 1
17 15 16 1
18 15 17 1
19 16 18 1
20 18 19 ar
21 18 20 ar
22 19 21 ar
23 20 22 ar
24 21 23 ar
25 22 23 ar
26 5 24 1
27 6 25 1
28 7 26 1
29 7 27 1
30 8 28 1
31 8 29 1
32 9 30 1
33 9 31 1
34 10 32 1
35 10 33 1
36 11 34 1
37 11 35 1
38 12 36 1
39 12 37 1
40 14 38 1
41 14 39 1
42 15 40 1
43 16 41 1
44 16 42 1
45 19 43 1
46 20 44 1
47 21 45 1
48 22 46 1
49 23 47 1
@<TRIPOS>MOLECULE
FDBD01097
57 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.1665 -0.1685 -1.3737 O.2 1 UNK -0.2750
2 O1 -6.2386 -0.4678 0.8389 O.3 1 UNK -0.3932
3 N -0.0849 -2.5522 0.0441 N.4 1 UNK 0.2390
4 N1 5.2208 0.2468 0.1413 N.4 1 UNK 0.2296
5 N2 -3.6337 0.6573 0.7521 N.am 1 UNK -0.3099
6 C 0.9972 -1.5910 -0.3109 C.3 1 UNK 0.0014
7 C1 0.6436 -0.1158 0.0453 C.2 1 UNK -0.0216
8 C2 2.3514 -2.0721 0.3310 C.3 1 UNK 0.0025
9 C3 -1.7250 -0.7535 0.4365 C.3 1 UNK 0.0939
10 C4 -1.4021 -2.0286 -0.3463 C.3 1 UNK -0.0167
11 C5 3.3948 -1.0173 0.2291 C.3 1 UNK 0.0130
12 C6 1.7323 0.8850 -0.0169 C.3 1 UNK -0.0063
13 C7 3.0149 0.3317 0.0743 C.3 1 UNK 0.0165
14 C8 -0.5997 0.2345 0.4184 C.2 1 UNK -0.0625
15 C9 4.1565 1.1143 0.0242 C.3 1 UNK -0.0188
16 C10 0.1160 -3.8676 -0.5727 C.3 1 UNK -0.0425
17 C11 4.7688 -1.0489 0.2687 C.3 1 UNK -0.0298
18 C12 -2.9126 -0.0745 -0.1757 C.2 1 UNK 0.2253
19 C13 1.6439 2.2748 -0.1624 C.3 1 UNK -0.0457
20 C14 4.0861 2.5008 -0.1193 C.3 1 UNK -0.0094
21 C15 2.8030 3.0627 -0.2113 C.3 1 UNK -0.0474
22 C16 -4.8107 1.4238 0.4121 C.3 1 UNK 0.0434
23 C17 -5.9071 0.5134 -0.1370 C.3 1 UNK 0.0623
24 C18 -4.4483 2.5125 -0.5897 C.3 1 UNK -0.0445
25 H -6.9350 -1.0469 0.4916 H 1 UNK 0.2095
26 H1 -0.0489 -2.6665 1.0570 H 1 UNK 0.2037
27 H2 5.7683 0.4949 0.9654 H 1 UNK 0.2016
28 H3 5.7994 0.3160 -0.6959 H 1 UNK 0.2016
29 H4 -3.3301 0.6555 1.6886 H 1 UNK 0.1491
30 H5 1.1099 -1.5862 -1.3749 H 1 UNK 0.0901
31 H6 2.6892 -2.9488 -0.1810 H 1 UNK 0.0328
32 H7 2.1814 -2.2841 1.3659 H 1 UNK 0.0328
33 H8 -1.9091 -1.0565 1.4460 H 1 UNK 0.0490
34 H9 -2.1493 -2.7665 -0.1413 H 1 UNK 0.0825
35 H10 -1.3877 -1.7991 -1.3913 H 1 UNK 0.0825
36 H11 3.2612 -2.0773 0.2880 H 1 UNK 0.0359
37 H12 0.8439 1.4808 -0.0415 H 1 UNK 0.0352
38 H13 1.9463 0.3102 0.0233 H 1 UNK 0.0366
39 H14 -0.7835 1.2102 0.6998 H 1 UNK 0.0583
40 H15 4.6402 2.0648 -0.0624 H 1 UNK 0.0853
41 H16 0.0820 -3.7710 -1.6378 H 1 UNK 0.0778
42 H17 -0.6561 -4.5344 -0.2502 H 1 UNK 0.0778
43 H18 1.0687 -4.2570 -0.2801 H 1 UNK 0.0778
44 H19 5.0973 -1.4597 1.2005 H 1 UNK 0.0817
45 H20 5.1529 -1.6596 -0.5215 H 1 UNK 0.0817
46 H21 1.0651 2.6328 0.6633 H 1 UNK 0.0271
47 H22 1.2362 2.3873 -1.1453 H 1 UNK 0.0271
48 H23 4.6184 2.7616 -1.0101 H 1 UNK 0.0320
49 H24 4.5017 2.8974 0.7834 H 1 UNK 0.0320
50 H25 2.7238 3.7632 0.5937 H 1 UNK 0.0267
51 H26 2.7871 3.4256 -1.2178 H 1 UNK 0.0267
52 H27 -5.1894 1.8901 1.2976 H 1 UNK 0.0518
53 H28 -6.7744 1.0968 -0.3658 H 1 UNK 0.0575
54 H29 -5.5590 0.0303 -1.0260 H 1 UNK 0.0575
55 H30 -4.0672 2.0629 -1.4827 H 1 UNK 0.0248
56 H31 -3.7027 3.1528 -0.1665 H 1 UNK 0.0248
57 H32 -5.3204 3.0866 -0.8236 H 1 UNK 0.0248
@<TRIPOS>BOND
1 1 18 2
2 2 23 1
3 3 6 1
4 3 10 1
5 3 16 1
6 4 15 1
7 4 17 1
8 5 18 am
9 5 22 1
10 6 7 1
11 6 8 1
12 7 12 1
13 7 14 2
14 8 11 1
15 9 10 1
16 9 14 1
17 9 18 1
18 11 13 1
19 11 17 1
20 12 13 1
21 12 19 1
22 13 15 1
23 15 20 1
24 19 21 1
25 20 21 1
26 22 23 1
27 22 24 1
28 2 25 1
29 3 26 1
30 4 27 1
31 4 28 1
32 5 29 1
33 6 30 1
34 8 31 1
35 8 32 1
36 9 33 1
37 10 34 1
38 10 35 1
39 11 36 1
40 12 37 1
41 13 38 1
42 14 39 1
43 15 40 1
44 16 41 1
45 16 42 1
46 16 43 1
47 17 44 1
48 17 45 1
49 19 46 1
50 19 47 1
51 20 48 1
52 20 49 1
53 21 50 1
54 21 51 1
55 22 52 1
56 23 53 1
57 23 54 1
58 24 55 1
59 24 56 1
60 24 57 1
@<TRIPOS>MOLECULE
FDBD01098
60 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 6.7400 -0.1413 -2.7242 Cl 1 UNK -0.0816
2 S 1.9410 -1.5807 0.2677 S.2 1 UNK -0.0475
3 O -11.4327 -1.4393 0.5753 O.3 1 UNK -0.3898
4 O1 4.8907 -2.1261 0.1851 O.2 1 UNK -0.2692
5 N -7.9370 -0.7641 -0.3783 N.4 1 UNK 0.2391
6 N1 -5.2361 0.1302 -0.1230 N.pl3 1 UNK -0.3049
7 N2 -3.7481 2.0068 -0.1943 N.ar 1 UNK -0.2175
8 N3 -1.3702 1.6695 0.0024 N.ar 1 UNK -0.2174
9 N4 -0.5039 -0.5325 0.2677 N.pl3 1 UNK -0.2785
10 N5 1.3474 0.9312 0.1244 N.ar 1 UNK -0.2322
11 N6 5.5775 0.0920 0.0598 N.am 1 UNK -0.2796
12 C -6.8236 -1.6475 -0.7455 C.3 1 UNK -0.0156
13 C1 -7.5427 0.0955 0.7448 C.3 1 UNK -0.0156
14 C2 -5.5937 -0.8381 -1.1641 C.3 1 UNK 0.0538
15 C3 -6.3376 0.9635 0.3751 C.3 1 UNK 0.0538
16 C4 -9.1218 -1.5484 -0.0324 C.3 1 UNK -0.0081
17 C5 -3.9412 0.6591 -0.0822 C.ar 1 UNK 0.1269
18 C6 -10.3022 -0.6364 0.2616 C.3 1 UNK 0.0841
19 C7 -2.8648 -0.2159 0.0744 C.ar 1 UNK 0.0185
20 C8 -1.6044 0.3451 0.1095 C.ar 1 UNK 0.1296
21 C9 -2.4710 2.4311 -0.1449 C.ar 1 UNK 0.1301
22 C10 -2.2524 3.9011 -0.2666 C.3 1 UNK -0.0045
23 C11 0.8349 -0.2729 0.2149 C.ar 1 UNK 0.1641
24 C12 3.2312 -0.4560 0.1595 C.ar 1 UNK 0.0953
25 C13 6.9875 -0.0402 -0.0050 C.ar 1 UNK 0.0551
26 C14 2.7240 0.8248 0.0931 C.ar 1 UNK 0.0491
27 C15 7.7118 -0.0527 1.1771 C.ar 1 UNK -0.0278
28 C16 4.5808 -0.9105 0.1506 C.2 1 UNK 0.2565
29 C17 7.6164 -0.1538 -1.2348 C.ar 1 UNK 0.0624
30 C18 9.0997 -0.1821 1.1278 C.ar 1 UNK -0.0570
31 C19 7.0499 0.0689 2.5118 C.3 1 UNK -0.0379
32 C20 9.0043 -0.2832 -1.2842 C.ar 1 UNK -0.0416
33 C21 9.7460 -0.2973 -0.1030 C.ar 1 UNK -0.0600
34 H -12.1929 -0.8674 0.7649 H 1 UNK 0.2096
35 H1 -8.1680 -0.1754 -1.1786 H 1 UNK 0.2035
36 H2 -0.7406 -1.4721 0.4422 H 1 UNK 0.1555
37 H3 5.2414 1.0171 0.0386 H 1 UNK 0.1552
38 H4 -7.1261 -2.2707 -1.5610 H 1 UNK 0.0830
39 H5 -6.5659 -2.2418 0.1061 H 1 UNK 0.0830
40 H6 -7.2873 -0.5189 1.5827 H 1 UNK 0.0830
41 H7 -8.3636 0.7377 0.9869 H 1 UNK 0.0830
42 H8 -4.7714 -1.5041 -1.3227 H 1 UNK 0.0517
43 H9 -5.8192 -0.3083 -2.0660 H 1 UNK 0.0517
44 H10 -6.6248 1.6588 -0.3858 H 1 UNK 0.0517
45 H11 -6.0077 1.4869 1.2481 H 1 UNK 0.0517
46 H12 -8.9108 -2.1403 0.8337 H 1 UNK 0.0837
47 H13 -9.3714 -2.1784 -0.8604 H 1 UNK 0.0837
48 H14 -10.0694 -0.0027 1.0917 H 1 UNK 0.0610
49 H15 -10.5136 -0.0276 -0.5926 H 1 UNK 0.0610
50 H16 -3.0050 -1.2347 0.1599 H 1 UNK 0.0686
51 H17 -3.1956 4.3939 -0.3779 H 1 UNK 0.0308
52 H18 -1.6422 4.1013 -1.1224 H 1 UNK 0.0308
53 H19 -1.7626 4.2629 0.6132 H 1 UNK 0.0308
54 H20 3.3358 1.6531 0.0242 H 1 UNK 0.0843
55 H21 9.6484 -0.1926 2.0018 H 1 UNK 0.0621
56 H22 5.9921 0.1597 2.3784 H 1 UNK 0.0278
57 H23 7.4215 0.9361 3.0165 H 1 UNK 0.0278
58 H24 7.2623 -0.8021 3.0959 H 1 UNK 0.0278
59 H25 9.4825 -0.3685 -2.1948 H 1 UNK 0.0633
60 H26 10.7729 -0.3930 -0.1396 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 29 1
2 2 23 ar
3 2 24 ar
4 3 18 1
5 4 28 2
6 5 12 1
7 5 13 1
8 5 16 1
9 6 14 1
10 6 15 1
11 6 17 1
12 7 17 ar
13 7 21 ar
14 8 20 ar
15 8 21 ar
16 9 20 1
17 9 23 1
18 10 23 ar
19 10 26 ar
20 11 25 1
21 11 28 am
22 12 14 1
23 13 15 1
24 16 18 1
25 17 19 ar
26 19 20 ar
27 21 22 1
28 24 26 ar
29 24 28 1
30 25 27 ar
31 25 29 ar
32 27 30 ar
33 27 31 1
34 29 32 ar
35 30 33 ar
36 32 33 ar
37 3 34 1
38 5 35 1
39 9 36 1
40 11 37 1
41 12 38 1
42 12 39 1
43 13 40 1
44 13 41 1
45 14 42 1
46 14 43 1
47 15 44 1
48 15 45 1
49 16 46 1
50 16 47 1
51 18 48 1
52 18 49 1
53 19 50 1
54 22 51 1
55 22 52 1
56 22 53 1
57 26 54 1
58 30 55 1
59 31 56 1
60 31 57 1
61 31 58 1
62 32 59 1
63 33 60 1
@<TRIPOS>MOLECULE
FDBD01099
46 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.7067 -1.9155 1.4817 O.2 1 UNK -0.2696
2 N 1.9745 -0.4240 -0.2769 N.am 1 UNK -0.3078
3 N1 1.7202 -3.7665 -0.8010 N.4 1 UNK 0.2273
4 N2 -5.0639 -1.0307 0.6996 N.4 1 UNK 0.2185
5 C -0.5317 -2.8402 -0.2846 C.3 1 UNK -0.0009
6 C1 0.9124 -2.5511 -0.7207 C.3 1 UNK 0.0532
7 C2 2.6072 0.6383 0.4716 C.3 1 UNK 0.0244
8 C3 -1.4076 -1.5851 -0.2116 C.3 1 UNK -0.0427
9 C4 2.2813 2.0154 -0.1274 C.3 1 UNK -0.0094
10 C5 -2.8436 -1.9342 0.1891 C.3 1 UNK -0.0124
11 C6 1.5731 -1.6233 0.2950 C.2 1 UNK 0.2614
12 C7 4.1150 0.4104 0.5106 C.3 1 UNK -0.0463
13 C8 0.7983 2.2938 -0.1935 C.ar 1 UNK -0.0456
14 C9 -3.7073 -0.6788 0.2978 C.3 1 UNK -0.0354
15 C10 0.0891 1.9284 -1.3264 C.ar 1 UNK -0.0585
16 C11 0.1745 2.9089 0.8801 C.ar 1 UNK -0.0585
17 C12 -1.2805 2.1851 -1.3875 C.ar 1 UNK -0.0615
18 C13 -1.1951 3.1655 0.8189 C.ar 1 UNK -0.0615
19 C14 -1.9226 2.8037 -0.3149 C.ar 1 UNK -0.0617
20 H 1.8206 -0.2903 -1.2401 H 1 UNK 0.1492
21 H1 1.3024 -4.4086 -1.4745 H 1 UNK 0.2002
22 H2 1.7565 -4.2118 0.1159 H 1 UNK 0.2002
23 H3 2.6654 -3.5273 -1.1005 H 1 UNK 0.2002
24 H4 -5.6286 -0.1841 0.7681 H 1 UNK 0.1994
25 H5 -5.0397 -1.4975 1.6062 H 1 UNK 0.1994
26 H6 -5.4725 -1.6567 0.0056 H 1 UNK 0.1994
27 H7 -0.5091 -3.2949 0.6837 H 1 UNK 0.0325
28 H8 -0.9622 -3.4836 -1.0233 H 1 UNK 0.0325
29 H9 0.8631 -2.1041 -1.6916 H 1 UNK 0.0948
30 H10 2.2238 0.6250 1.4704 H 1 UNK 0.0499
31 H11 -1.4184 -1.1108 -1.1707 H 1 UNK 0.0269
32 H12 -0.9992 -0.9296 0.5290 H 1 UNK 0.0269
33 H13 2.6811 2.0593 -1.1189 H 1 UNK 0.0331
34 H14 2.7176 2.7541 0.5120 H 1 UNK 0.0331
35 H15 -2.8305 -2.4320 1.1362 H 1 UNK 0.0317
36 H16 -3.2611 -2.5686 -0.5647 H 1 UNK 0.0317
37 H17 4.5035 0.4228 -0.4863 H 1 UNK 0.0248
38 H18 4.3209 -0.5377 0.9618 H 1 UNK 0.0248
39 H19 4.5783 1.1862 1.0836 H 1 UNK 0.0248
40 H20 -3.2829 -0.0205 1.0268 H 1 UNK 0.0813
41 H21 -3.7413 -0.1962 -0.6566 H 1 UNK 0.0813
42 H22 0.5694 1.4709 -2.1170 H 1 UNK 0.0620
43 H23 0.7177 3.1744 1.7164 H 1 UNK 0.0620
44 H24 -1.8188 1.9173 -2.2263 H 1 UNK 0.0618
45 H25 -1.6703 3.6231 1.6125 H 1 UNK 0.0618
46 H26 -2.9359 2.9937 -0.3601 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 11 2
2 2 7 1
3 2 11 am
4 3 6 1
5 4 14 1
6 5 6 1
7 5 8 1
8 6 11 1
9 7 9 1
10 7 12 1
11 8 10 1
12 9 13 1
13 10 14 1
14 13 15 ar
15 13 16 ar
16 15 17 ar
17 16 18 ar
18 17 19 ar
19 18 19 ar
20 2 20 1
21 3 21 1
22 3 22 1
23 3 23 1
24 4 24 1
25 4 25 1
26 4 26 1
27 5 27 1
28 5 28 1
29 6 29 1
30 7 30 1
31 8 31 1
32 8 32 1
33 9 33 1
34 9 34 1
35 10 35 1
36 10 36 1
37 12 37 1
38 12 38 1
39 12 39 1
40 14 40 1
41 14 41 1
42 15 42 1
43 16 43 1
44 17 44 1
45 18 45 1
46 19 46 1
@<TRIPOS>MOLECULE
FDBD01100
84 88 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 5.2256 2.1028 0.3275 S.3 1 UNK -0.1457
2 O 4.4478 -0.8948 -0.2068 O.3 1 UNK -0.4602
3 O1 8.1767 -3.7274 0.8826 O.3 1 UNK -0.3907
4 O2 2.6808 -4.9961 -1.0684 O.2 1 UNK -0.2971
5 O3 5.0647 -0.2537 -2.2885 O.2 1 UNK -0.2499
6 N 1.8904 4.9225 -0.3570 N.4 1 UNK 0.2374
7 C 5.8136 -5.6062 0.5826 C.3 1 UNK -0.0138
8 C1 4.8463 -4.6152 -0.0995 C.3 1 UNK 0.0324
9 C2 4.5834 -3.2225 0.5199 C.3 1 UNK 0.0176
10 C3 7.0994 -5.6491 -0.2734 C.3 1 UNK -0.0107
11 C4 5.4086 -3.0058 1.8062 C.3 1 UNK -0.0344
12 C5 6.1523 -5.3295 2.0668 C.3 1 UNK -0.0461
13 C6 5.1143 -6.9847 0.5064 C.3 1 UNK -0.0397
14 C7 4.9920 -2.1806 -0.5422 C.3 1 UNK 0.1102
15 C8 5.2666 -4.2442 2.7013 C.3 1 UNK -0.0493
16 C9 3.7258 -5.4510 -0.6333 C.2 1 UNK 0.1376
17 C10 7.8328 -4.2911 -0.3871 C.3 1 UNK 0.0672
18 C11 4.0014 -6.9189 -0.5607 C.3 1 UNK 0.0067
19 C12 7.2456 -3.2476 -1.3724 C.3 1 UNK 0.0152
20 C13 6.5319 -2.0763 -0.6547 C.3 1 UNK -0.0039
21 C14 3.0830 -3.0761 0.8543 C.3 1 UNK -0.0553
22 C15 8.0773 -6.7109 0.2673 C.3 1 UNK -0.0595
23 C16 4.9868 -1.7295 2.5607 C.3 1 UNK -0.0618
24 C17 6.3543 -3.8944 -2.4525 C.3 1 UNK -0.0536
25 C18 8.4123 -2.6526 -2.1103 C.2 1 UNK -0.0826
26 C19 4.5786 -0.0037 -1.1962 C.2 1 UNK 0.3173
27 C20 9.3535 -1.9307 -1.4961 C.2 1 UNK -0.1020
28 C21 3.1924 5.5372 -0.6624 C.3 1 UNK -0.0197
29 C22 2.0015 4.5468 1.0616 C.3 1 UNK -0.0197
30 C23 4.3539 3.6689 0.6238 C.3 1 UNK 0.0159
31 C24 4.0725 1.3701 -0.8720 C.3 1 UNK 0.0913
32 C25 4.2725 4.4330 -0.7174 C.3 1 UNK 0.0024
33 C26 2.9549 3.3372 1.1915 C.3 1 UNK 0.0024
34 C27 3.4595 6.4376 0.5604 C.3 1 UNK -0.0045
35 C28 2.6666 5.7789 1.7074 C.3 1 UNK -0.0045
36 C29 1.5236 3.8101 -1.2499 C.3 1 UNK -0.0426
37 H 8.5374 -4.4207 1.4571 H 1 UNK 0.2098
38 H1 1.1171 5.5673 -0.5203 H 1 UNK 0.2036
39 H2 5.3338 -4.1144 -0.9097 H 1 UNK 0.0389
40 H3 6.7718 -5.9058 -1.2592 H 1 UNK 0.0329
41 H4 6.4343 -2.8698 1.5336 H 1 UNK 0.0305
42 H5 7.1729 -5.0141 2.1291 H 1 UNK 0.0271
43 H6 5.9768 -6.2368 2.6062 H 1 UNK 0.0271
44 H7 4.6869 -7.2243 1.4576 H 1 UNK 0.0275
45 H8 5.8258 -7.7395 0.2439 H 1 UNK 0.0275
46 H9 4.6017 -2.5001 -1.4858 H 1 UNK 0.0740
47 H10 4.2468 -4.5668 2.7307 H 1 UNK 0.0268
48 H11 5.5625 -4.0360 3.7083 H 1 UNK 0.0268
49 H12 8.7444 -4.5730 -0.8713 H 1 UNK 0.0604
50 H13 3.1334 -7.4625 -0.2510 H 1 UNK 0.0342
51 H14 4.2776 -7.3527 -1.4990 H 1 UNK 0.0342
52 H15 6.9280 -2.0112 0.3371 H 1 UNK 0.0310
53 H16 6.7170 -1.2139 -1.2604 H 1 UNK 0.0310
54 H17 2.8093 -3.8022 1.5910 H 1 UNK 0.0237
55 H18 2.5034 -3.2310 -0.0317 H 1 UNK 0.0237
56 H19 2.8967 -2.0937 1.2352 H 1 UNK 0.0237
57 H20 8.3927 -6.4366 1.2523 H 1 UNK 0.0233
58 H21 8.9299 -6.7713 -0.3764 H 1 UNK 0.0233
59 H22 7.5881 -7.6619 0.3014 H 1 UNK 0.0233
60 H23 3.9624 -1.8131 2.8581 H 1 UNK 0.0233
61 H24 5.1039 -0.8810 1.9195 H 1 UNK 0.0233
62 H25 5.6013 -1.6085 3.4282 H 1 UNK 0.0233
63 H26 5.4988 -4.3398 -1.9892 H 1 UNK 0.0239
64 H27 6.9112 -4.6467 -2.9710 H 1 UNK 0.0239
65 H28 6.0346 -3.1454 -3.1466 H 1 UNK 0.0239
66 H29 8.4888 -2.8074 -3.1278 H 1 UNK 0.0573
67 H30 9.2949 -1.7646 -0.4792 H 1 UNK 0.0532
68 H31 10.1393 -1.5390 -2.0384 H 1 UNK 0.0532
69 H32 3.2045 6.0656 -1.5927 H 1 UNK 0.0851
70 H33 1.0640 4.2849 1.5059 H 1 UNK 0.0851
71 H34 4.8632 4.2896 1.3311 H 1 UNK 0.0416
72 H35 4.0394 1.9669 -1.7595 H 1 UNK 0.0490
73 H36 3.0835 1.3232 -0.4664 H 1 UNK 0.0490
74 H37 5.2218 4.8823 -0.9221 H 1 UNK 0.0330
75 H38 4.0112 3.7394 -1.4891 H 1 UNK 0.0330
76 H39 2.5454 2.5096 0.6508 H 1 UNK 0.0330
77 H40 3.0574 3.0946 2.2286 H 1 UNK 0.0330
78 H41 3.1087 7.4324 0.3811 H 1 UNK 0.0322
79 H42 4.5027 6.5212 0.7833 H 1 UNK 0.0322
80 H43 3.3228 5.4827 2.4990 H 1 UNK 0.0322
81 H44 1.9513 6.4456 2.1419 H 1 UNK 0.0322
82 H45 2.2630 3.0397 -1.1822 H 1 UNK 0.0778
83 H46 1.4694 4.1648 -2.2579 H 1 UNK 0.0778
84 H47 0.5719 3.4176 -0.9583 H 1 UNK 0.0778
@<TRIPOS>BOND
1 30 1 1
2 1 31 1
3 26 2 1
4 16 4 2
5 26 5 2
6 6 36 1
7 8 7 1
8 7 10 1
9 7 12 1
10 7 13 1
11 9 8 1
12 8 16 1
13 9 11 1
14 14 9 1
15 9 21 1
16 17 10 1
17 10 22 1
18 11 15 1
19 11 23 1
20 15 12 1
21 18 13 1
22 2 14 1
23 14 20 1
24 16 18 1
25 17 3 1
26 19 17 1
27 20 19 1
28 19 24 1
29 19 25 1
30 25 27 2
31 31 26 1
32 28 6 1
33 32 28 1
34 28 34 1
35 6 29 1
36 29 33 1
37 29 35 1
38 30 32 1
39 30 33 1
40 34 35 1
41 3 37 1
42 6 38 1
43 8 39 1
44 10 40 1
45 11 41 1
46 12 42 1
47 12 43 1
48 13 44 1
49 13 45 1
50 14 46 1
51 15 47 1
52 15 48 1
53 17 49 1
54 18 50 1
55 18 51 1
56 20 52 1
57 20 53 1
58 21 54 1
59 21 55 1
60 21 56 1
61 22 57 1
62 22 58 1
63 22 59 1
64 23 60 1
65 23 61 1
66 23 62 1
67 24 63 1
68 24 64 1
69 24 65 1
70 25 66 1
71 27 67 1
72 27 68 1
73 28 69 1
74 29 70 1
75 30 71 1
76 31 72 1
77 31 73 1
78 32 74 1
79 32 75 1
80 33 76 1
81 33 77 1
82 34 78 1
83 34 79 1
84 35 80 1
85 35 81 1
86 36 82 1
87 36 83 1
88 36 84 1
@<TRIPOS>MOLECULE
FDBD01101
67 71 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 3.3937 0.0960 2.4647 Cl 1 UNK -0.0797
2 S 0.2709 3.4855 0.1002 S.O2 1 UNK -0.0289
3 F 7.8366 2.6763 -0.0204 F 1 UNK -0.2055
4 O -4.7942 1.5926 0.2850 O.2 1 UNK -0.4544
5 O1 0.5643 3.5435 1.5221 O.2 1 UNK -0.1744
6 O2 0.1306 2.2061 -0.5743 O.2 1 UNK -0.1744
7 O3 4.4579 -1.6025 0.2234 O.3 1 UNK -0.4859
8 N -3.6026 4.5648 0.1823 N.4 1 UNK 0.2336
9 N1 -1.0737 -1.7001 0.7395 N.pl3 1 UNK -0.2988
10 N2 -3.8561 -4.6448 -0.1067 N.ar 1 UNK -0.2353
11 N3 -1.6386 -3.9765 0.5586 N.ar 1 UNK -0.2200
12 C -2.4103 3.7716 0.4152 C.3 1 UNK -0.0135
13 C1 -1.1885 4.4318 -0.2017 C.3 1 UNK 0.1052
14 C2 -4.7701 3.9349 0.8220 C.3 1 UNK 0.0257
15 C3 -5.3104 2.8228 0.0274 C.ar 1 UNK 0.1500
16 C4 -5.0149 -0.6538 -0.4312 C.ar 1 UNK 0.0181
17 C5 -5.4250 0.7240 -0.5484 C.ar 1 UNK 0.1355
18 C6 -3.3217 -2.3134 0.0653 C.ar 1 UNK 0.0411
19 C7 -3.7158 -0.9686 -0.0453 C.ar 1 UNK -0.0386
20 C8 -6.2639 2.7492 -0.9615 C.ar 1 UNK -0.0148
21 C9 -6.3382 1.3862 -1.3354 C.ar 1 UNK -0.0154
22 C10 -4.2225 -3.3553 -0.2091 C.ar 1 UNK 0.0760
23 C11 -5.9159 -1.6766 -0.7055 C.ar 1 UNK -0.0490
24 C12 -2.0385 -2.6960 0.4460 C.ar 1 UNK 0.1339
25 C13 1.5374 4.4024 -0.7468 C.3 1 UNK 0.0547
26 C14 -5.5163 -3.0116 -0.5934 C.ar 1 UNK -0.0349
27 C15 0.3243 -1.6703 0.6153 C.ar 1 UNK 0.0340
28 C16 -2.5843 -4.8854 0.2717 C.ar 1 UNK 0.1187
29 C17 1.0863 -0.8975 1.4915 C.ar 1 UNK -0.0186
30 C18 0.9511 -2.4138 -0.3846 C.ar 1 UNK -0.0370
31 C19 3.1023 -1.6118 0.3679 C.ar 1 UNK 0.1393
32 C20 2.4754 -0.8684 1.3678 C.ar 1 UNK 0.0843
33 C21 2.3401 -2.3845 -0.5083 C.ar 1 UNK -0.0167
34 C22 4.9728 -1.1408 -1.0233 C.3 1 UNK 0.1148
35 C23 6.3305 -0.5423 -0.8011 C.ar 1 UNK -0.0077
36 C24 6.4548 0.8158 -0.5079 C.ar 1 UNK -0.0201
37 C25 7.4688 -1.3439 -0.8882 C.ar 1 UNK -0.0552
38 C26 7.7172 1.3721 -0.3017 C.ar 1 UNK 0.1238
39 C27 8.7312 -0.7877 -0.6821 C.ar 1 UNK -0.0587
40 C28 8.8553 0.5704 -0.3889 C.ar 1 UNK -0.0264
41 H -3.7675 4.6371 -0.8217 H 1 UNK 0.2018
42 H1 -3.4663 5.4931 0.5824 H 1 UNK 0.2018
43 H2 -1.4582 -0.8686 1.1001 H 1 UNK 0.1536
44 H3 -2.5430 2.8037 -0.0213 H 1 UNK 0.0830
45 H4 -2.2567 3.6886 1.4709 H 1 UNK 0.0830
46 H5 -1.3352 4.5192 -1.2580 H 1 UNK 0.0553
47 H6 -1.0642 5.3967 0.2437 H 1 UNK 0.0553
48 H7 -5.5349 4.6731 0.9449 H 1 UNK 0.0897
49 H8 -4.4528 3.5395 1.7643 H 1 UNK 0.0897
50 H9 -3.0415 -0.2148 0.1598 H 1 UNK 0.0632
51 H10 -6.8140 3.5302 -1.3519 H 1 UNK 0.0654
52 H11 -6.9533 0.9727 -2.0535 H 1 UNK 0.0655
53 H12 -6.8810 -1.4500 -0.9923 H 1 UNK 0.0625
54 H13 2.4780 3.9071 -0.6253 H 1 UNK 0.0464
55 H14 1.5982 5.3889 -0.3368 H 1 UNK 0.0464
56 H15 1.2980 4.4630 -1.7879 H 1 UNK 0.0464
57 H16 -6.1960 -3.7601 -0.8003 H 1 UNK 0.0639
58 H17 -2.3076 -5.8766 0.3492 H 1 UNK 0.1048
59 H18 0.6224 -0.3473 2.2312 H 1 UNK 0.0652
60 H19 0.3872 -2.9855 -1.0328 H 1 UNK 0.0637
61 H20 2.8039 -2.9345 -1.2481 H 1 UNK 0.0655
62 H21 4.3166 -0.3999 -1.4299 H 1 UNK 0.0748
63 H22 5.0469 -1.9593 -1.7085 H 1 UNK 0.0748
64 H23 5.6128 1.4090 -0.4435 H 1 UNK 0.0650
65 H24 7.3769 -2.3486 -1.1052 H 1 UNK 0.0621
66 H25 9.5733 -1.3808 -0.7465 H 1 UNK 0.0619
67 H26 9.7893 0.9821 -0.2365 H 1 UNK 0.0646
@<TRIPOS>BOND
1 1 32 1
2 2 5 2
3 2 6 2
4 2 13 1
5 2 25 1
6 3 38 1
7 4 15 ar
8 4 17 ar
9 7 31 1
10 7 34 1
11 8 12 1
12 8 14 1
13 9 24 1
14 9 27 1
15 10 22 ar
16 10 28 ar
17 11 24 ar
18 11 28 ar
19 12 13 1
20 14 15 1
21 15 20 ar
22 16 17 1
23 16 19 ar
24 16 23 ar
25 17 21 ar
26 18 19 ar
27 18 22 ar
28 18 24 ar
29 20 21 ar
30 22 26 ar
31 23 26 ar
32 27 29 ar
33 27 30 ar
34 29 32 ar
35 30 33 ar
36 31 32 ar
37 31 33 ar
38 34 35 1
39 35 36 ar
40 35 37 ar
41 36 38 ar
42 37 39 ar
43 38 40 ar
44 39 40 ar
45 8 41 1
46 8 42 1
47 9 43 1
48 12 44 1
49 12 45 1
50 13 46 1
51 13 47 1
52 14 48 1
53 14 49 1
54 19 50 1
55 20 51 1
56 21 52 1
57 23 53 1
58 25 54 1
59 25 55 1
60 25 56 1
61 26 57 1
62 28 58 1
63 29 59 1
64 30 60 1
65 33 61 1
66 34 62 1
67 34 63 1
68 36 64 1
69 37 65 1
70 39 66 1
71 40 67 1
@<TRIPOS>MOLECULE
FDBD01102
62 66 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.7093 0.6908 -1.1213 O.3 1 UNK -0.3320
2 O1 -3.3446 2.2090 0.5562 O.3 1 UNK -0.3426
3 O2 0.9723 -2.8091 0.2585 O.3 1 UNK -0.3914
4 O3 -4.4980 -1.2681 1.0579 O.2 1 UNK -0.2918
5 O4 -5.2776 -2.4360 -1.2329 O.3 1 UNK -0.3874
6 O5 6.3859 1.1633 -1.7424 O.2 1 UNK -0.2879
7 C -1.3316 -0.7048 0.3962 C.3 1 UNK 0.0121
8 C1 -0.4967 0.5422 0.7627 C.3 1 UNK -0.0268
9 C2 0.9494 0.2210 1.1685 C.3 1 UNK -0.0310
10 C3 -2.6976 -0.0250 0.1113 C.3 1 UNK 0.1640
11 C4 1.6637 -0.4701 -0.0470 C.3 1 UNK 0.0007
12 C5 -2.8255 1.0474 1.1972 C.3 1 UNK 0.0987
13 C6 -1.3999 1.3056 1.7339 C.3 1 UNK -0.0196
14 C7 -0.6553 -1.3777 -0.8134 C.3 1 UNK -0.0177
15 C8 0.8446 -1.6824 -0.5996 C.3 1 UNK 0.0600
16 C9 3.2002 -0.7234 0.2198 C.3 1 UNK 0.0131
17 C10 1.6851 1.5065 1.5886 C.3 1 UNK -0.0458
18 C11 -1.4782 -1.7104 1.5694 C.3 1 UNK -0.0561
19 C12 3.1660 1.2685 1.8555 C.3 1 UNK -0.0302
20 C13 -3.2920 1.9692 -0.8512 C.3 1 UNK 0.1663
21 C14 -3.8521 -0.9818 0.0509 C.2 1 UNK 0.1931
22 C15 3.8115 0.6106 0.6628 C.2 1 UNK -0.0559
23 C16 3.4790 -1.7721 1.3193 C.3 1 UNK -0.0520
24 C17 3.8681 -1.2418 -1.0454 C.2 1 UNK -0.0701
25 C18 -4.1684 -1.5659 -1.3094 C.3 1 UNK 0.1053
26 C19 -2.4458 3.0598 -1.5021 C.3 1 UNK -0.0108
27 C20 -4.7087 1.9927 -1.4122 C.3 1 UNK -0.0108
28 C21 4.8304 1.2114 0.0284 C.2 1 UNK -0.0149
29 C22 4.8810 -0.6473 -1.6831 C.2 1 UNK -0.0180
30 C23 5.4441 0.6180 -1.1772 C.2 1 UNK 0.1787
31 H 1.9121 -3.0055 0.3966 H 1 UNK 0.2098
32 H1 -5.4646 -2.7996 -2.1125 H 1 UNK 0.2100
33 H2 -0.2616 1.1853 -0.0595 H 1 UNK 0.0311
34 H3 0.9590 -0.4417 2.0085 H 1 UNK 0.0308
35 H4 1.6723 0.2181 -0.8663 H 1 UNK 0.0340
36 H5 -3.4658 0.7658 2.0069 H 1 UNK 0.0631
37 H6 -1.1727 2.3511 1.7231 H 1 UNK 0.0294
38 H7 -1.2771 0.9875 2.7481 H 1 UNK 0.0294
39 H8 -0.7504 -0.7276 -1.6579 H 1 UNK 0.0297
40 H9 -1.1460 -2.3168 -0.9622 H 1 UNK 0.0297
41 H10 1.2640 -1.8938 -1.5610 H 1 UNK 0.0596
42 H11 1.2319 1.8856 2.4807 H 1 UNK 0.0271
43 H12 1.6076 2.2048 0.7816 H 1 UNK 0.0271
44 H13 -1.9492 -1.2250 2.3985 H 1 UNK 0.0236
45 H14 -0.5103 -2.0592 1.8632 H 1 UNK 0.0236
46 H15 -2.0762 -2.5402 1.2553 H 1 UNK 0.0236
47 H16 3.2734 0.6338 2.7102 H 1 UNK 0.0310
48 H17 3.6435 2.2089 2.0360 H 1 UNK 0.0310
49 H18 3.0286 -1.4553 2.2367 H 1 UNK 0.0241
50 H19 4.5354 -1.8726 1.4567 H 1 UNK 0.0241
51 H20 3.0662 -2.7147 1.0261 H 1 UNK 0.0241
52 H21 3.5098 -2.1240 -1.4433 H 1 UNK 0.0582
53 H22 -4.3918 -0.7709 -1.9898 H 1 UNK 0.0637
54 H23 -3.3194 -2.1199 -1.6519 H 1 UNK 0.0637
55 H24 -1.4552 3.0310 -1.0988 H 1 UNK 0.0281
56 H25 -2.8835 4.0161 -1.3050 H 1 UNK 0.0281
57 H26 -2.4055 2.8969 -2.5589 H 1 UNK 0.0281
58 H27 -5.2893 1.2236 -0.9471 H 1 UNK 0.0281
59 H28 -4.6768 1.8259 -2.4686 H 1 UNK 0.0281
60 H29 -5.1547 2.9451 -1.2148 H 1 UNK 0.0281
61 H30 5.1929 2.1072 0.3907 H 1 UNK 0.0655
62 H31 5.2720 -1.0771 -2.5360 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 10 1
2 1 20 1
3 2 12 1
4 2 20 1
5 3 15 1
6 4 21 2
7 5 25 1
8 6 30 2
9 7 8 1
10 7 10 1
11 7 14 1
12 7 18 1
13 8 9 1
14 8 13 1
15 9 11 1
16 9 17 1
17 10 12 1
18 10 21 1
19 11 15 1
20 11 16 1
21 12 13 1
22 14 15 1
23 16 22 1
24 16 23 1
25 16 24 1
26 17 19 1
27 19 22 1
28 20 26 1
29 20 27 1
30 21 25 1
31 22 28 2
32 24 29 2
33 28 30 1
34 29 30 1
35 3 31 1
36 5 32 1
37 8 33 1
38 9 34 1
39 11 35 1
40 12 36 1
41 13 37 1
42 13 38 1
43 14 39 1
44 14 40 1
45 15 41 1
46 17 42 1
47 17 43 1
48 18 44 1
49 18 45 1
50 18 46 1
51 19 47 1
52 19 48 1
53 23 49 1
54 23 50 1
55 23 51 1
56 24 52 1
57 25 53 1
58 25 54 1
59 26 55 1
60 26 56 1
61 26 57 1
62 27 58 1
63 27 59 1
64 27 60 1
65 28 61 1
66 29 62 1
@<TRIPOS>MOLECULE
FDBD01103
45 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 7.7679 -0.2564 0.2267 F 1 UNK -0.1596
2 F1 6.4145 -1.8083 0.9242 F 1 UNK -0.1596
3 F2 6.4769 -1.2917 -1.1931 F 1 UNK -0.1596
4 F3 -3.2465 -2.0654 -0.0828 F 1 UNK -0.2051
5 F4 -7.4661 1.3359 0.6517 F 1 UNK -0.2025
6 F5 -7.9114 -1.3217 0.1938 F 1 UNK -0.2024
7 O -0.4062 -1.0701 -1.1538 O.2 1 UNK -0.2754
8 N 1.3609 0.0290 -0.1129 N.am 1 UNK -0.2834
9 N1 4.1280 -0.0016 0.1363 N.ar 1 UNK -0.1544
10 N2 4.3611 2.1058 0.6414 N.ar 1 UNK -0.2194
11 N3 -2.6709 2.4476 -1.2833 N.4 1 UNK 0.2213
12 N4 5.6155 1.5254 0.5634 N.ar 1 UNK -0.1000
13 C 2.0251 -1.2230 0.2815 C.3 1 UNK 0.0749
14 C1 3.4713 -1.2427 -0.2010 C.3 1 UNK 0.1699
15 C2 1.9894 1.2812 0.3525 C.3 1 UNK 0.1187
16 C3 3.4705 1.1711 0.3794 C.ar 1 UNK 0.2936
17 C4 -0.5749 1.2894 -0.9884 C.3 1 UNK 0.0673
18 C5 -2.0956 1.1309 -0.9778 C.3 1 UNK -0.0118
19 C6 0.1250 -0.0281 -0.7623 C.2 1 UNK 0.2216
20 C7 -2.6545 0.6579 0.3820 C.3 1 UNK 0.0187
21 C8 5.4512 0.2566 0.2581 C.ar 1 UNK 0.4046
22 C9 -4.0653 0.1239 0.3302 C.ar 1 UNK -0.0040
23 C10 6.5059 -0.7532 0.0610 C.3 1 UNK 0.5004
24 C11 -4.2758 -1.2259 0.0968 C.ar 1 UNK 0.1296
25 C12 -5.1261 0.9958 0.5179 C.ar 1 UNK -0.0175
26 C13 -6.4310 0.5052 0.4712 C.ar 1 UNK 0.1588
27 C14 -5.5807 -1.7165 0.0500 C.ar 1 UNK 0.0119
28 C15 -6.6584 -0.8509 0.2372 C.ar 1 UNK 0.1611
29 H 4.1691 3.0476 0.8544 H 1 UNK 0.1946
30 H1 -2.3119 2.7758 -2.1798 H 1 UNK 0.1997
31 H2 -2.4133 3.1094 -0.5511 H 1 UNK 0.1997
32 H3 -3.6870 2.3719 -1.3311 H 1 UNK 0.1997
33 H4 1.5000 -2.0497 -0.1494 H 1 UNK 0.0527
34 H5 2.0183 -1.2938 1.3491 H 1 UNK 0.0527
35 H6 3.9886 -2.0544 0.2665 H 1 UNK 0.1048
36 H7 3.4824 -1.3652 -1.2639 H 1 UNK 0.1048
37 H8 1.6392 1.4997 1.3397 H 1 UNK 0.0592
38 H9 1.7237 2.0628 -0.3283 H 1 UNK 0.0592
39 H10 -0.2918 1.9701 -0.2129 H 1 UNK 0.0414
40 H11 -0.2849 1.6607 -1.9491 H 1 UNK 0.0414
41 H12 -2.3559 0.3820 -1.6963 H 1 UNK 0.0858
42 H13 -2.6364 1.4878 1.0571 H 1 UNK 0.0369
43 H14 -2.0343 -0.1545 0.6987 H 1 UNK 0.0369
44 H15 -4.9523 1.9983 0.6905 H 1 UNK 0.0651
45 H16 -5.7488 -2.7199 -0.1231 H 1 UNK 0.0676
@<TRIPOS>BOND
1 1 23 1
2 2 23 1
3 3 23 1
4 4 24 1
5 5 26 1
6 6 28 1
7 7 19 2
8 8 13 1
9 8 15 1
10 8 19 am
11 9 14 1
12 9 16 ar
13 9 21 ar
14 10 12 ar
15 10 16 ar
16 11 18 1
17 12 21 ar
18 13 14 1
19 15 16 1
20 17 18 1
21 17 19 1
22 18 20 1
23 20 22 1
24 21 23 1
25 22 24 ar
26 22 25 ar
27 24 27 ar
28 25 26 ar
29 26 28 ar
30 27 28 ar
31 10 29 1
32 11 30 1
33 11 31 1
34 11 32 1
35 13 33 1
36 13 34 1
37 14 35 1
38 14 36 1
39 15 37 1
40 15 38 1
41 17 39 1
42 17 40 1
43 18 41 1
44 20 42 1
45 20 43 1
46 25 44 1
47 27 45 1
@<TRIPOS>MOLECULE
FDBD01104
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.4670 -0.2280 -0.9774 O.3 1 UNK -0.3117
2 O1 3.4622 1.8584 0.0416 O.3 1 UNK -0.3888
3 O2 2.5017 -2.7862 -0.4885 O.3 1 UNK -0.3924
4 O3 -1.5627 2.4317 -0.4433 O.2 1 UNK -0.1809
5 N -0.6551 0.3368 -0.1696 N.am 1 UNK -0.0473
6 N1 -2.9989 0.7082 -0.0608 N.am 1 UNK 0.0647
7 N2 -2.1235 -1.4613 0.2270 N.2 1 UNK -0.0151
8 N3 -4.4438 -1.0655 0.3299 N.pl3 1 UNK -0.2482
9 C 2.8148 0.7707 0.6981 C.3 1 UNK 0.0922
10 C1 1.3733 1.1291 0.9766 C.3 1 UNK 0.0654
11 C2 2.6982 -0.4127 -0.2524 C.3 1 UNK 0.1143
12 C3 0.6916 0.7977 -0.3409 C.3 1 UNK 0.2706
13 C4 2.6185 -1.7498 0.4728 C.3 1 UNK 0.0731
14 C5 -1.7333 1.2297 -0.2364 C.2 1 UNK 0.5866
15 C6 -0.9355 -0.9900 0.0652 C.2 1 UNK 0.3421
16 C7 -3.1745 -0.5689 0.1583 C.2 1 UNK 0.4195
17 H 3.5332 2.6086 0.6524 H 1 UNK 0.2099
18 H1 2.4502 -3.6426 -0.0360 H 1 UNK 0.2095
19 H2 -5.2191 -0.4602 0.2878 H 1 UNK 0.2413
20 H3 -4.5782 -2.0267 0.4950 H 1 UNK 0.2413
21 H4 3.3795 0.5526 1.5804 H 1 UNK 0.0623
22 H5 1.2719 2.1675 1.2140 H 1 UNK 0.0382
23 H6 0.9585 0.6085 1.8143 H 1 UNK 0.0382
24 H7 3.5665 -0.4417 -0.8770 H 1 UNK 0.0647
25 H8 0.6376 1.6883 -0.9315 H 1 UNK 0.1411
26 H9 3.5048 -1.8969 1.0540 H 1 UNK 0.0584
27 H10 1.7687 -1.7601 1.1229 H 1 UNK 0.0584
28 H11 -0.1434 -1.6496 0.1148 H 1 UNK 0.1826
@<TRIPOS>BOND
1 1 11 1
2 1 12 1
3 2 9 1
4 3 13 1
5 4 14 2
6 5 12 1
7 5 14 am
8 5 15 1
9 6 14 1
10 6 16 2
11 7 15 2
12 7 16 1
13 8 16 1
14 9 10 1
15 9 11 1
16 10 12 1
17 11 13 1
18 2 17 1
19 3 18 1
20 8 19 1
21 8 20 1
22 9 21 1
23 10 22 1
24 10 23 1
25 11 24 1
26 12 25 1
27 13 26 1
28 13 27 1
29 15 28 1
@<TRIPOS>MOLECULE
FDBD01105
94 100 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 F 0.8441 -4.4985 -1.9680 F 1 UNK -0.2050
2 F1 1.8138 -8.7098 -0.0816 F 1 UNK -0.2054
3 O 1.7078 -2.3873 -0.6568 O.3 1 UNK -0.3618
4 O1 4.3063 0.4431 0.8035 O.3 1 UNK -0.4916
5 O2 22.4504 6.6012 -1.0740 O.3 1 UNK -0.3900
6 O3 17.4853 5.8580 -0.4374 O.2 1 UNK -0.2444
7 N -1.0512 -3.2094 -0.2043 N.ar 1 UNK -0.0927
8 N1 -1.6421 -4.4032 -0.2190 N.ar 1 UNK -0.1508
9 N2 9.7011 1.7933 0.7847 N.pl3 1 UNK -0.3269
10 N3 12.1740 2.1727 -0.3365 N.pl3 1 UNK -0.3269
11 N4 -2.1297 -3.3419 -2.0372 N.ar 1 UNK -0.1769
12 N5 19.4353 4.7325 -0.0283 N.ar 1 UNK -0.2073
13 N6 17.5636 3.6000 -0.0224 N.ar 1 UNK -0.2501
14 N7 19.7113 3.3499 0.2579 N.ar 1 UNK -0.1565
15 C 1.2667 -3.1057 0.5001 C.3 1 UNK 0.1583
16 C1 2.1741 -2.5587 1.6167 C.3 1 UNK -0.0053
17 C2 2.4837 -1.1197 1.1647 C.3 1 UNK 0.0198
18 C3 1.9134 -1.0267 -0.2645 C.3 1 UNK 0.0551
19 C4 -0.1988 -2.7505 0.8273 C.3 1 UNK 0.2082
20 C5 1.4142 -4.6194 0.3296 C.ar 1 UNK 0.0257
21 C6 4.0097 -0.9206 1.1290 C.3 1 UNK 0.0946
22 C7 1.1910 -5.2274 -0.9109 C.ar 1 UNK 0.1322
23 C8 1.7753 -5.4070 1.4266 C.ar 1 UNK -0.0502
24 C9 1.3282 -6.6110 -1.0489 C.ar 1 UNK 0.0092
25 C10 1.9107 -6.7907 1.2913 C.ar 1 UNK -0.0259
26 C11 -1.3414 -2.5209 -1.3237 C.ar 1 UNK 0.2921
27 C12 5.6644 0.7651 0.7893 C.ar 1 UNK 0.1206
28 C13 1.6865 -7.3932 0.0513 C.ar 1 UNK 0.1261
29 C14 10.7185 0.7860 1.0416 C.3 1 UNK 0.0280
30 C15 10.1122 3.1618 0.5131 C.3 1 UNK 0.0280
31 C16 11.7588 0.8010 -0.0955 C.3 1 UNK 0.0280
32 C17 11.1589 3.1737 -0.6185 C.3 1 UNK 0.0280
33 C18 8.3893 1.4572 0.7784 C.ar 1 UNK 0.0300
34 C19 6.6403 -0.2043 1.0433 C.ar 1 UNK -0.0182
35 C20 6.0576 2.0779 0.5180 C.ar 1 UNK -0.0182
36 C21 -2.3238 -4.4972 -1.3774 C.ar 1 UNK 0.1544
37 C22 7.9939 0.1411 1.0378 C.ar 1 UNK -0.0372
38 C23 7.4118 2.4214 0.5132 C.ar 1 UNK -0.0372
39 C24 13.4810 2.5193 -0.2646 C.ar 1 UNK 0.0299
40 C25 20.3409 5.8623 -0.1189 C.3 1 UNK 0.0832
41 C26 14.4546 1.5568 0.0198 C.ar 1 UNK -0.0387
42 C27 13.8750 3.8449 -0.4720 C.ar 1 UNK -0.0387
43 C28 21.5774 5.4746 -0.9531 C.3 1 UNK 0.0749
44 C29 16.1930 3.2404 -0.1055 C.ar 1 UNK 0.0525
45 C30 20.7761 6.2826 1.2980 C.3 1 UNK -0.0308
46 C31 15.8028 1.9141 0.0991 C.ar 1 UNK -0.0359
47 C32 15.2224 4.2046 -0.3915 C.ar 1 UNK -0.0359
48 C33 18.0966 4.8315 -0.1883 C.ar 1 UNK 0.3514
49 C34 18.5862 2.7722 0.2408 C.ar 1 UNK 0.1251
50 C35 21.1350 5.0231 -2.3579 C.3 1 UNK -0.0369
51 C36 19.5530 6.7752 2.0939 C.3 1 UNK -0.0633
52 H 22.7314 6.8887 -0.1912 H 1 UNK 0.2099
53 H1 -1.5903 -5.0891 0.4854 H 1 UNK 0.2377
54 H2 3.0720 -3.1353 1.6953 H 1 UNK 0.0303
55 H3 1.7140 -2.5998 2.5819 H 1 UNK 0.0303
56 H4 2.0666 -0.3806 1.8164 H 1 UNK 0.0357
57 H5 0.9889 -0.4880 -0.2686 H 1 UNK 0.0564
58 H6 2.5683 -0.5053 -0.9310 H 1 UNK 0.0564
59 H7 -0.4781 -3.2146 1.7501 H 1 UNK 0.1088
60 H8 -0.2915 -1.6879 0.9121 H 1 UNK 0.1088
61 H9 4.4226 -1.1564 2.0875 H 1 UNK 0.0700
62 H10 4.4361 -1.5647 0.3886 H 1 UNK 0.0700
63 H11 1.9431 -4.9630 2.3430 H 1 UNK 0.0623
64 H12 1.1645 -7.0559 -1.9656 H 1 UNK 0.0675
65 H13 2.1758 -7.3665 2.1057 H 1 UNK 0.0646
66 H14 -1.0274 -1.5713 -1.5780 H 1 UNK 0.1643
67 H15 10.2595 -0.1792 1.0917 H 1 UNK 0.0479
68 H16 11.2042 1.0000 1.9707 H 1 UNK 0.0479
69 H17 10.5391 3.5873 1.3972 H 1 UNK 0.0479
70 H18 9.2600 3.7356 0.2142 H 1 UNK 0.0479
71 H19 12.6073 0.2133 0.1864 H 1 UNK 0.0479
72 H20 11.3287 0.3911 -0.9854 H 1 UNK 0.0479
73 H21 10.6825 2.9487 -1.5498 H 1 UNK 0.0479
74 H22 11.6129 4.1407 -0.6801 H 1 UNK 0.0479
75 H23 6.3592 -1.1785 1.2355 H 1 UNK 0.0655
76 H24 5.3445 2.7972 0.3202 H 1 UNK 0.0655
77 H25 -2.8866 -5.3012 -1.6967 H 1 UNK 0.1082
78 H26 8.7073 -0.5803 1.2266 H 1 UNK 0.0637
79 H27 7.6928 3.3939 0.3125 H 1 UNK 0.0637
80 H28 19.8431 6.6809 -0.5953 H 1 UNK 0.0572
81 H29 14.1751 0.5751 0.1723 H 1 UNK 0.0637
82 H30 13.1651 4.5627 -0.6861 H 1 UNK 0.0637
83 H31 22.0918 4.6737 -0.4645 H 1 UNK 0.0612
84 H32 21.4964 7.0709 1.2293 H 1 UNK 0.0284
85 H33 21.2088 5.4420 1.7990 H 1 UNK 0.0284
86 H34 16.5134 1.1959 0.3096 H 1 UNK 0.0639
87 H35 15.5023 5.1862 -0.5438 H 1 UNK 0.0639
88 H36 18.4663 1.7617 0.4127 H 1 UNK 0.1052
89 H37 20.6209 5.8252 -2.8449 H 1 UNK 0.0255
90 H38 20.4813 4.1803 -2.2723 H 1 UNK 0.0255
91 H39 21.9955 4.7502 -2.9323 H 1 UNK 0.0255
92 H40 19.1180 7.6160 1.5952 H 1 UNK 0.0230
93 H41 19.8601 7.0635 3.0775 H 1 UNK 0.0230
94 H42 18.8312 5.9883 2.1619 H 1 UNK 0.0230
@<TRIPOS>BOND
1 22 1 1
2 28 2 1
3 3 15 1
4 18 3 1
5 4 21 1
6 27 4 1
7 48 6 2
8 7 8 ar
9 19 7 1
10 7 26 ar
11 8 36 ar
12 29 9 1
13 30 9 1
14 9 33 1
15 10 31 1
16 10 32 1
17 39 10 1
18 26 11 ar
19 11 36 ar
20 14 12 ar
21 48 12 ar
22 44 13 1
23 13 48 ar
24 13 49 ar
25 49 14 ar
26 16 15 1
27 15 19 1
28 15 20 1
29 17 16 1
30 17 18 1
31 21 17 1
32 20 22 ar
33 20 23 ar
34 22 24 ar
35 23 25 ar
36 24 28 ar
37 25 28 ar
38 34 27 ar
39 35 27 ar
40 31 29 1
41 32 30 1
42 33 37 ar
43 33 38 ar
44 37 34 ar
45 38 35 ar
46 41 39 ar
47 39 42 ar
48 12 40 1
49 40 43 1
50 40 45 1
51 46 41 ar
52 42 47 ar
53 43 5 1
54 43 50 1
55 44 46 ar
56 44 47 ar
57 45 51 1
58 5 52 1
59 8 53 1
60 16 54 1
61 16 55 1
62 17 56 1
63 18 57 1
64 18 58 1
65 19 59 1
66 19 60 1
67 21 61 1
68 21 62 1
69 23 63 1
70 24 64 1
71 25 65 1
72 26 66 1
73 29 67 1
74 29 68 1
75 30 69 1
76 30 70 1
77 31 71 1
78 31 72 1
79 32 73 1
80 32 74 1
81 34 75 1
82 35 76 1
83 36 77 1
84 37 78 1
85 38 79 1
86 40 80 1
87 41 81 1
88 42 82 1
89 43 83 1
90 45 84 1
91 45 85 1
92 46 86 1
93 47 87 1
94 49 88 1
95 50 89 1
96 50 90 1
97 50 91 1
98 51 92 1
99 51 93 1
100 51 94 1
@<TRIPOS>MOLECULE
FDBD01106
75 78 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.9813 -0.3289 -1.2954 S.O2 1 UNK 0.0609
2 O 4.7693 3.4750 0.1519 O.3 1 UNK -0.3473
3 O1 4.1443 3.0535 2.4125 O.3 1 UNK -0.3509
4 O2 3.4041 0.8137 0.1221 O.3 1 UNK -0.4443
5 O3 -0.0166 0.8949 -2.6762 O.3 1 UNK -0.3886
6 O4 3.4200 -0.4208 -1.8145 O.2 1 UNK -0.2265
7 O5 -3.4118 -1.6410 -1.5412 O.2 1 UNK -0.1528
8 O6 -5.0781 0.1392 -2.1225 O.2 1 UNK -0.1528
9 N 1.5125 -0.2047 -0.5132 N.am 1 UNK -0.2754
10 N1 -2.7203 0.8497 -1.2863 N.3 1 UNK -0.1738
11 N2 -5.8781 -0.2538 4.3659 N.pl3 1 UNK -0.3580
12 C 5.4819 1.4681 1.2273 C.3 1 UNK 0.0515
13 C1 5.1730 2.9433 1.4200 C.3 1 UNK 0.1656
14 C2 4.7750 1.1306 -0.0755 C.3 1 UNK 0.1354
15 C3 4.9735 0.8318 2.4958 C.3 1 UNK -0.0184
16 C4 4.8802 2.4368 -0.8342 C.3 1 UNK 0.0881
17 C5 3.8587 1.7546 2.9420 C.3 1 UNK 0.0512
18 C6 0.6191 -1.0108 -1.3210 C.3 1 UNK 0.0573
19 C7 -0.5456 -0.1549 -1.8661 C.3 1 UNK 0.0882
20 C8 2.8329 0.0187 -0.8313 C.2 1 UNK 0.4009
21 C9 -1.3997 0.4481 -0.7476 C.3 1 UNK 0.0483
22 C10 0.1570 -2.2235 -0.4900 C.3 1 UNK -0.0066
23 C11 -3.0791 2.2411 -0.9065 C.3 1 UNK 0.0229
24 C12 -2.2161 3.2728 -1.6431 C.3 1 UNK -0.0323
25 C13 1.2096 -3.2919 -0.3293 C.ar 1 UNK -0.0455
26 C14 -4.5428 -0.3057 0.3840 C.ar 1 UNK 0.1056
27 C15 -2.3663 3.1774 -3.1621 C.3 1 UNK -0.0615
28 C16 -2.4910 4.6986 -1.1634 C.3 1 UNK -0.0615
29 C17 1.3026 -4.3252 -1.2617 C.ar 1 UNK -0.0585
30 C18 2.0903 -3.2466 0.7515 C.ar 1 UNK -0.0585
31 C19 -5.5653 0.5629 0.7655 C.ar 1 UNK -0.0336
32 C20 -3.9633 -1.1570 1.3251 C.ar 1 UNK -0.0336
33 C21 2.2760 -5.3132 -1.1133 C.ar 1 UNK -0.0615
34 C22 3.0638 -4.2346 0.8998 C.ar 1 UNK -0.0615
35 C23 3.1566 -5.2679 -0.0327 C.ar 1 UNK -0.0617
36 C24 -6.0087 0.5802 2.0877 C.ar 1 UNK -0.0392
37 C25 -4.4068 -1.1397 2.6476 C.ar 1 UNK -0.0392
38 C26 -5.4295 -0.2711 3.0289 C.ar 1 UNK 0.0247
39 H 0.5249 0.5145 -3.3854 H 1 UNK 0.2099
40 H1 1.1556 0.2053 0.3076 H 1 UNK 0.1524
41 H2 -6.5999 0.3592 4.6350 H 1 UNK 0.1423
42 H3 -5.4694 -0.8548 5.0300 H 1 UNK 0.1423
43 H4 6.4939 1.1392 1.1153 H 1 UNK 0.0387
44 H5 6.0208 3.5004 1.7602 H 1 UNK 0.0913
45 H6 5.2002 0.2792 -0.5646 H 1 UNK 0.0762
46 H7 5.7465 0.7832 3.2341 H 1 UNK 0.0293
47 H8 4.6431 -0.1753 2.3496 H 1 UNK 0.0293
48 H9 5.8226 2.5003 -1.3370 H 1 UNK 0.0598
49 H10 4.1175 2.5204 -1.5800 H 1 UNK 0.0598
50 H11 2.9204 1.4040 2.5658 H 1 UNK 0.0561
51 H12 3.7970 1.7858 4.0098 H 1 UNK 0.0561
52 H13 1.1270 -1.3863 -2.1847 H 1 UNK 0.0528
53 H14 -1.1784 -0.7971 -2.4423 H 1 UNK 0.0625
54 H15 -1.5374 -0.2787 0.0255 H 1 UNK 0.0470
55 H16 -0.9040 1.3085 -0.3490 H 1 UNK 0.0470
56 H17 -0.6932 -2.6583 -0.9727 H 1 UNK 0.0332
57 H18 -0.0684 -1.8599 0.4908 H 1 UNK 0.0332
58 H19 -2.9373 2.3600 0.1474 H 1 UNK 0.0446
59 H20 -4.1006 2.4072 -1.1781 H 1 UNK 0.0446
60 H21 -1.2010 3.0347 -1.4026 H 1 UNK 0.0308
61 H22 -3.3739 3.4107 -3.4362 H 1 UNK 0.0233
62 H23 -2.1305 2.1840 -3.4821 H 1 UNK 0.0233
63 H24 -1.6996 3.8708 -3.6307 H 1 UNK 0.0233
64 H25 -3.5023 4.9631 -1.3921 H 1 UNK 0.0233
65 H26 -1.8250 5.3755 -1.6566 H 1 UNK 0.0233
66 H27 -2.3381 4.7548 -0.1059 H 1 UNK 0.0233
67 H28 0.6512 -4.3587 -2.0614 H 1 UNK 0.0620
68 H29 2.0216 -2.4822 1.4414 H 1 UNK 0.0620
69 H30 -5.9938 1.1928 0.0693 H 1 UNK 0.0638
70 H31 -3.2066 -1.7995 1.0429 H 1 UNK 0.0638
71 H32 2.3446 -6.0777 -1.8031 H 1 UNK 0.0618
72 H33 3.7154 -4.2011 1.6994 H 1 UNK 0.0618
73 H34 3.8768 -5.9988 0.0770 H 1 UNK 0.0618
74 H35 -6.7653 1.2228 2.3698 H 1 UNK 0.0636
75 H36 -3.9783 -1.7695 3.3438 H 1 UNK 0.0636
@<TRIPOS>BOND
1 1 7 2
2 1 8 2
3 1 10 1
4 1 26 1
5 2 13 1
6 2 16 1
7 3 13 1
8 3 17 1
9 4 14 1
10 4 20 1
11 5 19 1
12 6 20 2
13 9 18 1
14 9 20 am
15 10 21 1
16 10 23 1
17 11 38 1
18 12 13 1
19 12 14 1
20 12 15 1
21 14 16 1
22 15 17 1
23 18 19 1
24 18 22 1
25 19 21 1
26 22 25 1
27 23 24 1
28 24 27 1
29 24 28 1
30 25 29 ar
31 25 30 ar
32 26 31 ar
33 26 32 ar
34 29 33 ar
35 30 34 ar
36 31 36 ar
37 32 37 ar
38 33 35 ar
39 34 35 ar
40 36 38 ar
41 37 38 ar
42 5 39 1
43 9 40 1
44 11 41 1
45 11 42 1
46 12 43 1
47 13 44 1
48 14 45 1
49 15 46 1
50 15 47 1
51 16 48 1
52 16 49 1
53 17 50 1
54 17 51 1
55 18 52 1
56 19 53 1
57 21 54 1
58 21 55 1
59 22 56 1
60 22 57 1
61 23 58 1
62 23 59 1
63 24 60 1
64 27 61 1
65 27 62 1
66 27 63 1
67 28 64 1
68 28 65 1
69 28 66 1
70 29 67 1
71 30 68 1
72 31 69 1
73 32 70 1
74 33 71 1
75 34 72 1
76 35 73 1
77 36 74 1
78 37 75 1
@<TRIPOS>MOLECULE
FDBD01107
31 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.5971 0.1926 -0.9747 O.3 1 UNK -0.3117
2 O1 3.7373 -1.6882 0.0910 O.3 1 UNK -0.3888
3 O2 2.4367 2.8489 -0.5952 O.3 1 UNK -0.3924
4 O3 -1.1740 -2.8041 -0.3779 O.2 1 UNK -0.1526
5 O4 -4.3689 0.4504 0.2139 O.2 1 UNK -0.2140
6 N -0.4600 -0.5903 -0.1781 N.am 1 UNK -0.0493
7 N1 -2.7569 -1.1708 -0.0831 N.am 1 UNK -0.0486
8 C 3.0350 -0.6230 0.7270 C.3 1 UNK 0.0922
9 C1 0.9358 -0.8922 -0.3098 C.3 1 UNK 0.2710
10 C2 1.6300 -1.0884 1.0281 C.3 1 UNK 0.0654
11 C3 2.8128 0.5083 -0.2681 C.3 1 UNK 0.1143
12 C4 2.6250 1.8614 0.4052 C.3 1 UNK 0.0731
13 C5 -0.8373 0.7350 -0.0025 C.2 1 UNK 0.1889
14 C6 -1.4357 -1.6091 -0.2250 C.2 1 UNK 0.6665
15 C7 -2.1024 1.1510 0.1330 C.2 1 UNK 0.1266
16 C8 -3.1879 0.1352 0.0948 C.2 1 UNK 0.4229
17 C9 -2.4866 2.5835 0.3212 C.3 1 UNK -0.0243
18 H 3.8778 -2.4076 0.7263 H 1 UNK 0.2099
19 H1 2.3161 3.7152 -0.1758 H 1 UNK 0.2095
20 H2 -3.4554 -1.8639 -0.1127 H 1 UNK 0.4575
21 H3 3.5938 -0.3237 1.5890 H 1 UNK 0.0623
22 H4 0.9962 -1.8056 -0.8639 H 1 UNK 0.1411
23 H5 1.1780 -0.4903 1.7916 H 1 UNK 0.0382
24 H6 1.5786 -2.0916 1.3967 H 1 UNK 0.0382
25 H7 3.6719 0.5851 -0.9014 H 1 UNK 0.0647
26 H8 1.7673 1.8289 1.0441 H 1 UNK 0.0584
27 H9 3.4884 2.0983 0.9911 H 1 UNK 0.0584
28 H10 -0.0913 1.4476 0.0254 H 1 UNK 0.1379
29 H11 -1.6059 3.1911 0.3278 H 1 UNK 0.0283
30 H12 -3.0037 2.6948 1.2513 H 1 UNK 0.0283
31 H13 -3.1252 2.8898 -0.4808 H 1 UNK 0.0283
@<TRIPOS>BOND
1 1 9 1
2 1 11 1
3 2 8 1
4 3 12 1
5 4 14 2
6 5 16 2
7 6 9 1
8 6 13 1
9 6 14 am
10 7 14 am
11 7 16 am
12 8 10 1
13 8 11 1
14 9 10 1
15 11 12 1
16 13 15 2
17 15 16 1
18 15 17 1
19 2 18 1
20 3 19 1
21 7 20 1
22 8 21 1
23 9 22 1
24 10 23 1
25 10 24 1
26 11 25 1
27 12 26 1
28 12 27 1
29 13 28 1
30 17 29 1
31 17 30 1
32 17 31 1
@<TRIPOS>MOLECULE
FDBD01108
59 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -9.6854 -1.2615 -0.2050 F 1 UNK -0.2054
2 O -6.1424 1.8578 0.7163 O.2 1 UNK -0.3543
3 O1 7.6649 -2.1947 -0.7594 O.3 1 UNK -0.3796
4 O2 3.9012 2.1691 0.0160 O.2 1 UNK -0.2419
5 N -0.2099 0.5872 -0.2716 N.4 1 UNK 0.2355
6 N1 5.6875 0.6737 0.0382 N.am 1 UNK -0.1545
7 N2 -4.7621 1.7853 0.5732 N.ar 1 UNK -0.0818
8 N3 5.2670 -1.6236 0.4143 N.2 1 UNK -0.0476
9 C -3.1092 0.1449 -0.2045 C.3 1 UNK 0.0148
10 C1 -2.2383 0.1041 1.0617 C.3 1 UNK -0.0040
11 C2 -2.4314 1.0146 -1.2758 C.3 1 UNK -0.0040
12 C3 -0.8006 -0.3066 0.7336 C.3 1 UNK -0.0313
13 C4 -0.9866 0.5709 -1.5186 C.3 1 UNK -0.0313
14 C5 1.1812 0.2165 -0.5309 C.3 1 UNK -0.0275
15 C6 -4.5322 0.5704 0.0790 C.ar 1 UNK 0.0948
16 C7 1.9860 0.2908 0.7590 C.3 1 UNK 0.0236
17 C8 3.4176 -0.0913 0.5194 C.2 1 UNK 0.0902
18 C9 6.6202 1.7394 -0.3401 C.3 1 UNK 0.0888
19 C10 7.5579 -0.9944 -0.0082 C.3 1 UNK 0.1579
20 C11 8.0780 1.4227 -0.0672 C.3 1 UNK -0.0133
21 C12 8.4021 0.0754 -0.6736 C.3 1 UNK -0.0121
22 C13 6.0794 -0.6511 0.1391 C.2 1 UNK 0.3248
23 C14 -5.7039 -0.1754 -0.1145 C.ar 1 UNK 0.0447
24 C15 4.3437 1.0317 0.1741 C.2 1 UNK 0.3348
25 C16 3.9388 -1.3307 0.6020 C.2 1 UNK 0.1608
26 C17 -6.7017 0.6869 0.3054 C.ar 1 UNK 0.1702
27 C18 -6.0569 -1.4495 -0.5826 C.ar 1 UNK -0.0464
28 C19 3.1066 -2.5515 0.8961 C.3 1 UNK 0.0023
29 C20 -8.0589 0.3784 0.2987 C.ar 1 UNK 0.0192
30 C21 -7.4159 -1.7941 -0.6035 C.ar 1 UNK -0.0256
31 C22 -8.3965 -0.8953 -0.1704 C.ar 1 UNK 0.1270
32 H 8.6005 -2.4288 -0.8632 H 1 UNK 0.2106
33 H1 -0.2319 1.5368 0.1002 H 1 UNK 0.2033
34 H2 -3.1897 -0.8515 -0.5861 H 1 UNK 0.0369
35 H3 -2.6547 -0.6026 1.7488 H 1 UNK 0.0323
36 H4 -2.2204 1.0838 1.4915 H 1 UNK 0.0323
37 H5 -2.4331 2.0338 -0.9499 H 1 UNK 0.0323
38 H6 -2.9758 0.9093 -2.1909 H 1 UNK 0.0323
39 H7 -0.2129 -0.2644 1.6268 H 1 UNK 0.0815
40 H8 -0.8137 -1.3006 0.3377 H 1 UNK 0.0815
41 H9 -0.9885 -0.4227 -1.9158 H 1 UNK 0.0815
42 H10 -0.5342 1.2519 -2.2089 H 1 UNK 0.0815
43 H11 1.5998 0.8897 -1.2495 H 1 UNK 0.0818
44 H12 1.2146 -0.7836 -0.9099 H 1 UNK 0.0818
45 H13 1.5601 -0.3787 1.4768 H 1 UNK 0.0369
46 H14 1.9568 1.2966 1.1229 H 1 UNK 0.0369
47 H15 6.3610 2.6210 0.2081 H 1 UNK 0.0731
48 H16 6.5280 1.8641 -1.3988 H 1 UNK 0.0731
49 H17 7.9429 -1.0917 0.9854 H 1 UNK 0.0720
50 H18 8.2487 1.3930 0.9887 H 1 UNK 0.0302
51 H19 8.7024 2.1769 -0.4987 H 1 UNK 0.0302
52 H20 8.1903 0.0960 -1.7222 H 1 UNK 0.0297
53 H21 9.4387 -0.1434 -0.5234 H 1 UNK 0.0297
54 H22 -5.3362 -2.1151 -0.9029 H 1 UNK 0.0626
55 H23 3.7358 -3.4168 0.9118 H 1 UNK 0.0314
56 H24 2.3612 -2.6663 0.1371 H 1 UNK 0.0314
57 H25 2.6317 -2.4385 1.8483 H 1 UNK 0.0314
58 H26 -8.7737 1.0496 0.6207 H 1 UNK 0.0684
59 H27 -7.6975 -2.7266 -0.9442 H 1 UNK 0.0646
@<TRIPOS>BOND
1 1 31 1
2 2 7 ar
3 2 26 ar
4 3 19 1
5 4 24 2
6 5 12 1
7 5 13 1
8 5 14 1
9 6 18 1
10 6 22 1
11 6 24 am
12 7 15 ar
13 8 22 2
14 8 25 1
15 9 10 1
16 9 11 1
17 9 15 1
18 10 12 1
19 11 13 1
20 14 16 1
21 15 23 ar
22 16 17 1
23 17 24 1
24 17 25 2
25 18 20 1
26 19 21 1
27 19 22 1
28 20 21 1
29 23 26 ar
30 23 27 ar
31 25 28 1
32 26 29 ar
33 27 30 ar
34 29 31 ar
35 30 31 ar
36 3 32 1
37 5 33 1
38 9 34 1
39 10 35 1
40 10 36 1
41 11 37 1
42 11 38 1
43 12 39 1
44 12 40 1
45 13 41 1
46 13 42 1
47 14 43 1
48 14 44 1
49 16 45 1
50 16 46 1
51 18 47 1
52 18 48 1
53 19 49 1
54 20 50 1
55 20 51 1
56 21 52 1
57 21 53 1
58 27 54 1
59 28 55 1
60 28 56 1
61 28 57 1
62 29 58 1
63 30 59 1
@<TRIPOS>MOLECULE
FDBD01109
68 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 7.3421 -1.9332 2.0237 F 1 UNK -0.2455
2 O -3.1676 1.7851 -0.8482 O.2 1 UNK -0.2753
3 O1 2.1660 1.2214 -1.8222 O.2 1 UNK -0.2705
4 N -6.8561 -0.7407 -0.0641 N.4 1 UNK 0.2359
5 N1 0.6750 1.7829 0.9513 N.4 1 UNK 0.2348
6 N2 -3.1485 -0.4445 -0.2615 N.am 1 UNK -0.3098
7 N3 4.4453 0.6024 -1.8711 N.am 1 UNK -0.3082
8 C -5.5025 -0.4874 0.4124 C.3 1 UNK -0.0160
9 C1 -1.1875 0.9254 0.0980 C.3 1 UNK 0.0858
10 C2 -0.1856 -0.0763 0.0942 C.3 1 UNK 0.0192
11 C3 0.9279 0.4914 0.6216 C.3 1 UNK 0.0006
12 C4 -4.4965 -0.7178 -0.7057 C.3 1 UNK 0.0517
13 C5 -0.6279 2.0648 0.6329 C.3 1 UNK -0.0132
14 C6 -7.8331 -0.4842 0.9960 C.3 1 UNK -0.0348
15 C7 -6.9840 -2.1164 -0.5491 C.3 1 UNK -0.0348
16 C8 -2.5446 0.8201 -0.3592 C.2 1 UNK 0.2221
17 C9 3.2742 0.0935 0.0284 C.2 1 UNK 0.0206
18 C10 2.2519 0.0047 0.8814 C.2 1 UNK -0.0277
19 C11 4.6466 -0.3695 0.2033 C.3 1 UNK 0.0100
20 C12 -0.3372 -1.4640 -0.3924 C.3 1 UNK -0.0561
21 C13 5.3142 -0.0357 -0.9788 C.3 1 UNK 0.0305
22 C14 -1.1962 3.4047 0.8793 C.3 1 UNK -0.0209
23 C15 3.1617 0.7243 -1.3294 C.2 1 UNK 0.2405
24 C16 -7.7189 0.9391 1.5152 C.3 1 UNK -0.0245
25 C17 -8.3720 -2.3738 -1.1106 C.3 1 UNK -0.0245
26 C18 5.3108 -1.0109 1.2317 C.3 1 UNK -0.0131
27 C19 6.6499 -0.3230 -1.1800 C.3 1 UNK -0.0313
28 C20 6.6648 -1.3116 1.0487 C.3 1 UNK 0.1017
29 C21 7.3278 -0.9709 -0.1455 C.3 1 UNK -0.0200
30 H -7.0438 -0.1048 -0.8392 H 1 UNK 0.2034
31 H1 1.2980 2.3996 0.4299 H 1 UNK 0.2022
32 H2 0.8302 1.9261 1.9492 H 1 UNK 0.2022
33 H3 -2.6269 -1.1823 0.1295 H 1 UNK 0.1489
34 H4 4.7042 0.9240 -2.7648 H 1 UNK 0.1493
35 H5 -5.2848 -1.1489 1.2247 H 1 UNK 0.0830
36 H6 -5.4332 0.5293 0.7385 H 1 UNK 0.0830
37 H7 -2.1496 0.6580 -0.2863 H 1 UNK 0.0455
38 H8 -0.2458 -1.0897 -0.2438 H 1 UNK 0.0366
39 H9 1.3476 -0.4769 0.4452 H 1 UNK 0.0901
40 H10 -4.5584 -1.7368 -1.0262 H 1 UNK 0.0515
41 H11 -4.7284 -0.0536 -1.5119 H 1 UNK 0.0515
42 H12 -1.4683 2.7245 0.5753 H 1 UNK 0.0855
43 H13 -7.6595 -1.1651 1.8029 H 1 UNK 0.0812
44 H14 -8.8147 -0.6201 0.5925 H 1 UNK 0.0812
45 H15 -6.8051 -2.7906 0.2623 H 1 UNK 0.0812
46 H16 -6.2688 -2.2683 -1.3303 H 1 UNK 0.0812
47 H17 2.4263 -0.4463 1.7931 H 1 UNK 0.0632
48 H18 4.5691 -0.7793 1.1887 H 1 UNK 0.0369
49 H19 -1.3265 -1.6013 -0.7761 H 1 UNK 0.0235
50 H20 -0.1702 -2.1455 0.4154 H 1 UNK 0.0235
51 H21 0.3754 -1.6496 -1.1687 H 1 UNK 0.0235
52 H22 6.2791 -0.1031 -1.4364 H 1 UNK 0.0504
53 H23 -0.4499 4.0334 1.3182 H 1 UNK 0.0284
54 H24 -2.0294 3.3217 1.5454 H 1 UNK 0.0284
55 H25 -1.5212 3.8302 -0.0471 H 1 UNK 0.0284
56 H26 -6.7417 1.0926 1.9231 H 1 UNK 0.0281
57 H27 -8.4528 1.1009 2.2769 H 1 UNK 0.0281
58 H28 -7.8819 1.6262 0.7113 H 1 UNK 0.0281
59 H29 -9.1010 -2.2262 -0.3414 H 1 UNK 0.0281
60 H30 -8.4307 -3.3802 -1.4692 H 1 UNK 0.0281
61 H31 -8.5619 -1.6963 -1.9167 H 1 UNK 0.0281
62 H32 4.8011 -1.9339 1.4136 H 1 UNK 0.0299
63 H33 5.2984 -0.3085 2.0388 H 1 UNK 0.0299
64 H34 7.1537 0.6028 -1.3643 H 1 UNK 0.0284
65 H35 6.6623 -1.0173 -1.9941 H 1 UNK 0.0284
66 H36 6.0508 -0.8165 0.3257 H 1 UNK 0.0651
67 H37 8.1440 -0.3359 0.1292 H 1 UNK 0.0293
68 H38 7.5546 -1.9258 -0.5718 H 1 UNK 0.0293
@<TRIPOS>BOND
1 1 28 1
2 2 16 2
3 3 23 2
4 4 8 1
5 4 14 1
6 4 15 1
7 5 11 1
8 5 13 1
9 6 12 1
10 6 16 am
11 7 21 1
12 7 23 am
13 8 12 1
14 9 10 1
15 9 13 1
16 9 16 1
17 10 11 1
18 10 20 1
19 11 18 1
20 13 22 1
21 14 24 1
22 15 25 1
23 17 18 2
24 17 19 1
25 17 23 1
26 19 21 1
27 19 26 1
28 21 27 1
29 26 28 1
30 27 29 1
31 28 29 1
32 4 30 1
33 5 31 1
34 5 32 1
35 6 33 1
36 7 34 1
37 8 35 1
38 8 36 1
39 9 37 1
40 10 38 1
41 11 39 1
42 12 40 1
43 12 41 1
44 13 42 1
45 14 43 1
46 14 44 1
47 15 45 1
48 15 46 1
49 18 47 1
50 19 48 1
51 20 49 1
52 20 50 1
53 20 51 1
54 21 52 1
55 22 53 1
56 22 54 1
57 22 55 1
58 24 56 1
59 24 57 1
60 24 58 1
61 25 59 1
62 25 60 1
63 25 61 1
64 26 62 1
65 26 63 1
66 27 64 1
67 27 65 1
68 28 66 1
69 29 67 1
70 29 68 1
@<TRIPOS>MOLECULE
FDBD01110
30 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -2.7924 -0.0002 1.5767 N.4 1 UNK 0.2278
2 N1 2.7467 -1.3915 0.1005 N.ar 1 UNK -0.2519
3 N2 2.7468 1.3914 0.1003 N.ar 1 UNK -0.2519
4 C -2.1833 -1.1879 -0.5652 C.3 1 UNK 0.0253
5 C1 -2.1833 1.1881 -0.5648 C.3 1 UNK 0.0253
6 C2 -2.7497 0.0003 -1.3629 C.3 1 UNK -0.0296
7 C3 -0.7651 -0.6994 -0.4032 C.ar 1 UNK -0.0335
8 C4 -0.7651 0.6995 -0.4030 C.ar 1 UNK -0.0335
9 C5 -2.9145 -1.2400 0.7924 C.3 1 UNK -0.0267
10 C6 -2.9142 1.2398 0.7926 C.3 1 UNK -0.0267
11 C7 0.4057 -1.4073 -0.2298 C.ar 1 UNK -0.0303
12 C8 0.4058 1.4073 -0.2295 C.ar 1 UNK -0.0303
13 C9 1.6013 -0.7098 -0.0633 C.ar 1 UNK 0.0894
14 C10 1.6013 0.7097 -0.0633 C.ar 1 UNK 0.0894
15 C11 3.8800 -0.6849 0.2613 C.ar 1 UNK 0.0464
16 C12 3.8801 0.6849 0.2614 C.ar 1 UNK 0.0464
17 H -1.8790 -0.0004 2.0306 H 1 UNK 0.2014
18 H1 -3.5696 -0.0002 2.2373 H 1 UNK 0.2014
19 H2 -2.2734 -2.1632 -0.9959 H 1 UNK 0.0401
20 H3 -2.2734 2.1636 -0.9952 H 1 UNK 0.0401
21 H4 -3.8197 0.0003 -1.3609 H 1 UNK 0.0281
22 H5 -2.4861 0.0005 -2.3999 H 1 UNK 0.0281
23 H6 -3.9527 -1.4240 0.6104 H 1 UNK 0.0820
24 H7 -2.4568 -2.0194 1.3651 H 1 UNK 0.0820
25 H8 -2.5044 2.0444 1.3667 H 1 UNK 0.0820
26 H9 -3.9545 1.3770 0.5831 H 1 UNK 0.0820
27 H10 0.3969 -2.4392 -0.2234 H 1 UNK 0.0642
28 H11 0.3971 2.4392 -0.2228 H 1 UNK 0.0642
29 H12 4.7723 -1.1877 0.3878 H 1 UNK 0.0845
30 H13 4.7724 1.1877 0.3883 H 1 UNK 0.0845
@<TRIPOS>BOND
1 1 9 1
2 1 10 1
3 2 13 ar
4 2 15 ar
5 3 14 ar
6 3 16 ar
7 4 6 1
8 4 7 1
9 4 9 1
10 5 6 1
11 5 8 1
12 5 10 1
13 7 8 ar
14 7 11 ar
15 8 12 ar
16 11 13 ar
17 12 14 ar
18 13 14 ar
19 15 16 ar
20 1 17 1
21 1 18 1
22 4 19 1
23 5 20 1
24 6 21 1
25 6 22 1
26 9 23 1
27 9 24 1
28 10 25 1
29 10 26 1
30 11 27 1
31 12 28 1
32 15 29 1
33 16 30 1
@<TRIPOS>MOLECULE
FDBD01111
50 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.8151 3.3368 0.9059 O.3 1 UNK -0.3819
2 O1 2.8156 -3.3889 0.5834 O.3 1 UNK -0.4951
3 O2 -2.2576 -2.8257 1.6873 O.3 1 UNK -0.5049
4 O3 -3.2315 -0.8373 -2.9284 O.2 1 UNK -0.2792
5 N 0.5285 2.3873 -0.3861 N.4 1 UNK 0.2313
6 N1 -2.8740 -2.0869 -0.9507 N.am 1 UNK -0.2852
7 C 1.8773 2.9144 -0.1591 C.3 1 UNK -0.0214
8 C1 2.9019 2.0496 -0.9159 C.3 1 UNK 0.0152
9 C2 -0.4502 3.1363 0.3842 C.3 1 UNK -0.0025
10 C3 -1.8637 2.5902 0.1485 C.3 1 UNK 0.1197
11 C4 1.9033 4.3769 -0.6037 C.3 1 UNK -0.0213
12 C5 2.8784 0.5942 -0.5143 C.ar 1 UNK -0.0418
13 C6 -1.9713 1.1369 0.5551 C.ar 1 UNK -0.0121
14 C7 -2.3713 0.2002 -0.3822 C.ar 1 UNK -0.0311
15 C8 2.0464 -0.2830 -1.1911 C.ar 1 UNK -0.0549
16 C9 3.6899 0.1629 0.5226 C.ar 1 UNK -0.0549
17 C10 -1.6666 0.7753 1.8560 C.ar 1 UNK -0.0524
18 C11 -2.4699 -1.1396 -0.0069 C.ar 1 UNK 0.0755
19 C12 -1.7649 -0.5646 2.2312 C.ar 1 UNK -0.0180
20 C13 2.0251 -1.6276 -0.8209 C.ar 1 UNK -0.0197
21 C14 3.6688 -1.1819 0.8927 C.ar 1 UNK -0.0197
22 C15 -2.1667 -1.5220 1.2998 C.ar 1 UNK 0.1380
23 C16 2.8363 -2.0772 0.2209 C.ar 1 UNK 0.1201
24 C17 -3.2104 -1.8761 -2.2834 C.2 1 UNK 0.2042
25 C18 1.9417 -4.2501 -0.1448 C.3 1 UNK 0.0788
26 H -2.7616 4.2733 0.6591 H 1 UNK 0.2105
27 H1 -2.5262 -3.4796 1.0723 H 1 UNK 0.2922
28 H2 0.4994 1.4078 -0.1030 H 1 UNK 0.2017
29 H3 0.3038 2.4752 -1.3772 H 1 UNK 0.2017
30 H4 -2.9271 -3.0174 -0.6336 H 1 UNK 0.1546
31 H5 2.1401 2.8753 0.8774 H 1 UNK 0.0851
32 H6 3.8802 2.4379 -0.7233 H 1 UNK 0.0368
33 H7 2.6438 2.0931 -1.9534 H 1 UNK 0.0368
34 H8 -0.4175 4.1640 0.0881 H 1 UNK 0.0843
35 H9 -0.2146 3.0400 1.4235 H 1 UNK 0.0843
36 H10 -2.0657 2.6795 -0.8985 H 1 UNK 0.0698
37 H11 1.6429 4.4394 -1.6396 H 1 UNK 0.0284
38 H12 2.8851 4.7766 -0.4580 H 1 UNK 0.0284
39 H13 1.2001 4.9383 -0.0246 H 1 UNK 0.0284
40 H14 -2.5940 0.4897 -1.3474 H 1 UNK 0.0641
41 H15 1.4485 0.0551 -1.9613 H 1 UNK 0.0621
42 H16 4.3037 0.8298 1.0161 H 1 UNK 0.0621
43 H17 -1.3702 1.4887 2.5403 H 1 UNK 0.0622
44 H18 -1.5403 -0.8476 3.1979 H 1 UNK 0.0655
45 H19 1.4091 -2.2899 -1.3178 H 1 UNK 0.0654
46 H20 4.2691 -1.5144 1.6635 H 1 UNK 0.0654
47 H21 -3.4830 -2.7230 -2.8064 H 1 UNK 0.1255
48 H22 2.0218 -5.2460 0.2381 H 1 UNK 0.0660
49 H23 2.2143 -4.2427 -1.1795 H 1 UNK 0.0660
50 H24 0.9336 -3.9074 -0.0391 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 10 1
2 2 23 1
3 2 25 1
4 3 22 1
5 4 24 2
6 5 7 1
7 5 9 1
8 6 18 1
9 6 24 am
10 7 8 1
11 7 11 1
12 8 12 1
13 9 10 1
14 10 13 1
15 12 15 ar
16 12 16 ar
17 13 14 ar
18 13 17 ar
19 14 18 ar
20 15 20 ar
21 16 21 ar
22 17 19 ar
23 18 22 ar
24 19 22 ar
25 20 23 ar
26 21 23 ar
27 1 26 1
28 3 27 1
29 5 28 1
30 5 29 1
31 6 30 1
32 7 31 1
33 8 32 1
34 8 33 1
35 9 34 1
36 9 35 1
37 10 36 1
38 11 37 1
39 11 38 1
40 11 39 1
41 14 40 1
42 15 41 1
43 16 42 1
44 17 43 1
45 19 44 1
46 20 45 1
47 21 46 1
48 24 47 1
49 25 48 1
50 25 49 1
51 25 50 1
@<TRIPOS>MOLECULE
FDBD01112
20 21 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -2.0284 1.3622 0.1084 N.pl3 1 UNK -0.2656
2 N1 -1.8602 -0.9899 0.0544 N.ar 1 UNK -0.1325
3 N2 -1.1314 -2.1363 0.0107 N.ar 1 UNK -0.1553
4 N3 -3.3691 1.3180 -0.1826 N.3 1 UNK -0.2553
5 C 0.1632 0.3234 0.0296 C.ar 1 UNK 0.0263
6 C1 0.9153 -0.8599 -0.0149 C.ar 1 UNK 0.0053
7 C2 -1.2214 0.2002 0.0630 C.ar 1 UNK 0.1623
8 C3 0.8209 1.5649 0.0386 C.ar 1 UNK -0.0506
9 C4 2.3181 -0.7907 -0.0493 C.ar 1 UNK -0.0524
10 C5 2.2146 1.6229 0.0041 C.ar 1 UNK -0.0611
11 C6 0.2166 -2.0621 -0.0224 C.ar 1 UNK 0.0578
12 C7 2.9617 0.4473 -0.0397 C.ar 1 UNK -0.0611
13 H -1.6183 2.2227 0.3546 H 1 UNK 0.1675
14 H1 -3.6350 0.3614 -0.4162 H 1 UNK 0.1404
15 H2 -3.5652 1.9287 -0.9757 H 1 UNK 0.1404
16 H3 0.2709 2.4375 0.0709 H 1 UNK 0.0625
17 H4 2.8748 -1.6591 -0.0818 H 1 UNK 0.0624
18 H5 2.6927 2.5374 0.0110 H 1 UNK 0.0618
19 H6 0.7552 -2.9418 -0.0549 H 1 UNK 0.0854
20 H7 3.9924 0.4924 -0.0651 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 4 1
2 1 7 1
3 2 3 ar
4 2 7 ar
5 3 11 ar
6 5 6 ar
7 5 7 ar
8 5 8 ar
9 6 9 ar
10 6 11 ar
11 8 10 ar
12 9 12 ar
13 10 12 ar
14 1 13 1
15 4 14 1
16 4 15 1
17 8 16 1
18 9 17 1
19 10 18 1
20 11 19 1
21 12 20 1
@<TRIPOS>MOLECULE
FDBD01113
37 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.9775 0.1218 1.0508 O.3 1 UNK -0.3094
2 O1 1.6543 -0.4579 -1.9075 O.3 1 UNK -0.3803
3 O2 4.5552 -1.3326 0.0379 O.3 1 UNK -0.3862
4 O3 2.4892 2.8551 0.8914 O.3 1 UNK -0.3924
5 O4 -4.3655 -0.6875 -0.0105 O.3 1 UNK -0.4780
6 N 0.1917 -1.2933 0.3616 N.ar 1 UNK -0.1332
7 N1 -1.8014 -2.3050 0.3730 N.ar 1 UNK -0.2974
8 N2 -0.5179 1.0031 0.0020 N.ar 1 UNK -0.1509
9 N3 -2.9463 1.1692 -0.1746 N.ar 1 UNK -0.1775
10 N4 -1.5754 3.0609 -0.3471 N.pl3 1 UNK -0.3272
11 C 2.3722 -1.1689 -0.9072 C.3 1 UNK 0.1728
12 C1 1.6393 -1.1308 0.4305 C.3 1 UNK 0.2980
13 C2 3.6465 -0.4197 -0.5741 C.3 1 UNK 0.1183
14 C3 3.1974 0.6148 0.4599 C.3 1 UNK 0.1169
15 C4 2.9047 1.9814 -0.1437 C.3 1 UNK 0.0732
16 C5 -0.7410 -0.3093 0.1677 C.ar 1 UNK 0.3404
17 C6 -0.5000 -2.4742 0.4785 C.ar 1 UNK 0.2499
18 C7 -1.9663 -0.9566 0.1786 C.ar 1 UNK 0.1992
19 C8 -3.0969 -0.1660 -0.0010 C.ar 1 UNK 0.2501
20 C9 -1.6847 1.6635 -0.1625 C.ar 1 UNK 0.2212
21 C10 -5.4327 0.2321 -0.2038 C.3 1 UNK 0.0805
22 H 0.8382 -0.9366 -2.1216 H 1 UNK 0.2103
23 H1 4.8420 -1.9900 -0.6151 H 1 UNK 0.2100
24 H2 2.2994 3.7304 0.5190 H 1 UNK 0.2095
25 H3 -2.5024 -2.9945 0.4227 H 1 UNK 0.1713
26 H4 -0.6890 3.4892 -0.3497 H 1 UNK 0.1452
27 H5 -2.3857 3.6057 -0.4730 H 1 UNK 0.1452
28 H6 2.5123 -2.1587 -1.2888 H 1 UNK 0.0716
29 H7 1.9592 -1.9788 0.9992 H 1 UNK 0.1445
30 H8 4.1242 0.0207 -1.4243 H 1 UNK 0.0649
31 H9 3.9909 0.7430 1.1661 H 1 UNK 0.0648
32 H10 3.7885 2.3671 -0.6074 H 1 UNK 0.0584
33 H11 2.1340 1.8970 -0.8811 H 1 UNK 0.0584
34 H12 -0.0505 -3.3904 0.6317 H 1 UNK 0.1600
35 H13 -6.3640 -0.2946 -0.1912 H 1 UNK 0.0660
36 H14 -5.3136 0.7236 -1.1468 H 1 UNK 0.0660
37 H15 -5.4235 0.9593 0.5811 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 12 1
2 1 14 1
3 2 11 1
4 3 13 1
5 4 15 1
6 5 19 1
7 5 21 1
8 6 12 1
9 6 16 ar
10 6 17 ar
11 7 17 ar
12 7 18 ar
13 8 16 ar
14 8 20 ar
15 9 19 ar
16 9 20 ar
17 10 20 1
18 11 12 1
19 11 13 1
20 13 14 1
21 14 15 1
22 16 18 ar
23 18 19 ar
24 2 22 1
25 3 23 1
26 4 24 1
27 7 25 1
28 10 26 1
29 10 27 1
30 11 28 1
31 12 29 1
32 13 30 1
33 14 31 1
34 15 32 1
35 15 33 1
36 17 34 1
37 21 35 1
38 21 36 1
39 21 37 1
@<TRIPOS>MOLECULE
FDBD01114
138 140 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N 20.4894 -14.5621 1.8881 N.am 1 UNK -0.3280
2 C 20.2296 -13.8730 0.7627 C.2 1 UNK 0.2277
3 C1 18.8921 -14.0961 0.1199 C.3 1 UNK 0.0879
4 N1 18.0174 -12.9816 0.4334 N.am 1 UNK -0.3052
5 C2 16.8588 -12.8500 -0.2411 C.2 1 UNK 0.2338
6 C3 16.0058 -11.6707 0.1340 C.3 1 UNK 0.0996
7 N2 14.7296 -11.7149 -0.5571 N.am 1 UNK -0.3025
8 C4 13.7304 -10.9169 -0.1335 C.2 1 UNK 0.2342
9 O 13.8293 -10.1568 0.8169 O.2 1 UNK -0.2738
10 O1 21.0245 -13.0954 0.2608 O.2 1 UNK -0.2743
11 O2 16.4908 -13.6246 -1.1100 O.2 1 UNK -0.2738
12 C5 16.7418 -10.3625 -0.2155 C.3 1 UNK -0.0236
13 C6 17.7561 -10.0170 0.8909 C.3 1 UNK -0.0446
14 C7 17.0107 -9.6864 2.1979 C.3 1 UNK -0.0626
15 C8 12.4434 -11.0037 -0.9054 C.3 1 UNK 0.1023
16 C9 12.6819 -10.4856 -2.3371 C.3 1 UNK -0.0243
17 N3 11.4770 -10.0511 -0.3995 N.am 1 UNK -0.2884
18 C10 12.0859 -9.0632 -2.4209 C.3 1 UNK -0.0350
19 C11 11.2348 -8.8401 -1.1561 C.3 1 UNK 0.0156
20 C12 10.8267 -10.3038 0.7601 C.2 1 UNK 0.2373
21 C13 9.8061 -9.3366 1.3012 C.3 1 UNK 0.1086
22 N4 8.4197 -9.6887 1.0283 N.am 1 UNK -0.3017
23 C14 8.0116 -9.9740 -0.2245 C.2 1 UNK 0.2344
24 C15 6.5566 -10.3204 -0.3707 C.3 1 UNK 0.1076
25 N5 5.7989 -9.0992 -0.5790 N.am 1 UNK -0.3020
26 O3 11.0396 -11.3127 1.4129 O.2 1 UNK -0.2735
27 C16 10.1858 -7.8420 1.2396 C.3 1 UNK 0.0207
28 S 8.7254 -6.7976 1.5244 S.3 1 UNK -0.1584
29 C17 7.9488 -6.9861 -0.1091 C.3 1 UNK -0.0058
30 O4 8.7393 -9.9719 -1.2040 O.2 1 UNK -0.2737
31 C18 6.3316 -11.2779 -1.5588 C.3 1 UNK 0.0506
32 C19 6.7282 -12.6737 -1.1716 C.2 1 UNK 0.2127
33 O5 5.8804 -13.5484 -1.1052 O.2 1 UNK -0.2760
34 N6 8.0294 -12.8980 -0.9133 N.am 1 UNK -0.3293
35 C20 4.4550 -9.1346 -0.4833 C.2 1 UNK 0.2340
36 C21 3.7461 -7.8287 -0.7148 C.3 1 UNK 0.0999
37 O6 3.8238 -10.1478 -0.2264 O.2 1 UNK -0.2738
38 C22 2.2098 -7.9702 -0.6824 C.3 1 UNK -0.0177
39 C23 1.6685 -7.7582 0.7444 C.3 1 UNK 0.0259
40 C24 0.7716 -6.5543 0.7577 C.2 1 UNK 0.2106
41 N7 1.2929 -5.3895 0.3311 N.am 1 UNK -0.3293
42 O7 -0.3802 -6.6619 1.1445 O.2 1 UNK -0.2760
43 N8 4.2143 -6.8532 0.2532 N.am 1 UNK -0.3025
44 C25 3.8403 -3.2977 0.2625 C.3 1 UNK -0.0512
45 C26 4.5091 -4.0467 1.4323 C.3 1 UNK -0.0171
46 C27 5.6232 -4.9874 0.9191 C.3 1 UNK 0.1020
47 C28 5.1029 -5.9219 -0.1413 C.2 1 UNK 0.2342
48 C29 2.7971 -2.3007 0.8014 C.3 1 UNK -0.0650
49 N9 9.8306 -3.3734 0.5577 N.am 1 UNK -0.3037
50 C30 10.0371 -4.4668 -0.2074 C.2 1 UNK 0.2136
51 C31 8.9632 -4.9322 -1.1533 C.3 1 UNK 0.0247
52 C32 8.9014 -6.4709 -1.2044 C.3 1 UNK -0.0357
53 C33 7.4452 -3.3940 1.1517 C.2 1 UNK 0.2343
54 O8 7.2267 -3.2294 2.3409 O.2 1 UNK -0.2738
55 C34 8.5748 -2.6410 0.5053 C.3 1 UNK 0.1033
56 N10 6.7210 -4.2123 0.3613 N.am 1 UNK -0.3022
57 O9 5.4947 -5.8196 -1.2931 O.2 1 UNK -0.2738
58 C35 8.2490 -2.0879 -0.8982 C.3 1 UNK -0.0007
59 C36 5.9582 -1.8135 -1.9281 C.ar 1 UNK -0.0550
60 C37 6.8629 -1.4518 -0.9275 C.ar 1 UNK -0.0449
61 C38 4.6924 -1.2234 -1.9701 C.ar 1 UNK -0.0197
62 C39 4.3174 -0.2868 -1.0028 C.ar 1 UNK 0.1201
63 C40 6.4956 -0.5131 0.0401 C.ar 1 UNK -0.0550
64 C41 5.2234 0.0624 0.0044 C.ar 1 UNK -0.0197
65 O10 11.0813 -5.0953 -0.1454 O.2 1 UNK -0.2758
66 O11 3.0444 0.2834 -1.0560 O.3 1 UNK -0.4951
67 C42 18.5908 -8.7989 0.4550 C.3 1 UNK -0.0626
68 C43 3.4554 -4.8290 2.2430 C.3 1 UNK -0.0603
69 C44 2.7268 1.1621 0.0311 C.3 1 UNK 0.0788
70 H 19.8149 -15.1785 2.2546 H 1 UNK 0.1450
71 H1 21.3541 -14.4501 2.3453 H 1 UNK 0.1450
72 H2 18.4633 -15.0028 0.4925 H 1 UNK 0.0558
73 H3 19.0121 -14.1702 -0.9408 H 1 UNK 0.0558
74 H4 18.2670 -12.3311 1.1289 H 1 UNK 0.1492
75 H5 15.8220 -11.7081 1.1874 H 1 UNK 0.0594
76 H6 14.5966 -12.3186 -1.3233 H 1 UNK 0.1495
77 H7 16.0302 -9.5684 -0.3043 H 1 UNK 0.0290
78 H8 17.2620 -10.4889 -1.1419 H 1 UNK 0.0290
79 H9 18.4002 -10.8555 1.0551 H 1 UNK 0.0296
80 H10 16.3652 -8.8481 2.0381 H 1 UNK 0.0232
81 H11 17.7202 -9.4495 2.9630 H 1 UNK 0.0232
82 H12 16.4290 -10.5320 2.5004 H 1 UNK 0.0232
83 H13 12.1117 -12.0190 -0.8415 H 1 UNK 0.0597
84 H14 12.1973 -11.1270 -3.0433 H 1 UNK 0.0288
85 H15 13.7276 -10.4701 -2.5632 H 1 UNK 0.0288
86 H16 11.4729 -8.9752 -3.2935 H 1 UNK 0.0281
87 H17 12.8648 -8.3323 -2.4837 H 1 UNK 0.0281
88 H18 11.5617 -7.9754 -0.6173 H 1 UNK 0.0465
89 H19 10.1996 -8.6656 -1.3631 H 1 UNK 0.0465
90 H20 9.8577 -9.4893 2.3590 H 1 UNK 0.0603
91 H21 7.7716 -9.7188 1.7688 H 1 UNK 0.1495
92 H22 6.2284 -10.8125 0.5209 H 1 UNK 0.0599
93 H23 6.2614 -8.2555 -0.7876 H 1 UNK 0.1495
94 H24 10.5924 -7.6221 0.2746 H 1 UNK 0.0399
95 H25 10.9089 -7.6385 2.0015 H 1 UNK 0.0399
96 H26 7.0391 -6.4235 -0.1366 H 1 UNK 0.0376
97 H27 7.7392 -8.0209 -0.2825 H 1 UNK 0.0376
98 H28 6.9249 -10.9580 -2.3898 H 1 UNK 0.0381
99 H29 5.2963 -11.2676 -1.8288 H 1 UNK 0.0381
100 H30 8.6786 -12.1609 -0.9796 H 1 UNK 0.1449
101 H31 8.3323 -13.7993 -0.6580 H 1 UNK 0.1449
102 H32 3.9827 -7.4907 -1.7021 H 1 UNK 0.0595
103 H33 1.9411 -8.9503 -1.0171 H 1 UNK 0.0292
104 H34 1.7843 -7.2268 -1.3236 H 1 UNK 0.0292
105 H35 2.4854 -7.6034 1.4179 H 1 UNK 0.0359
106 H36 1.1162 -8.6216 1.0516 H 1 UNK 0.0359
107 H37 2.2287 -5.3508 0.0278 H 1 UNK 0.1449
108 H38 0.7385 -4.5760 0.3223 H 1 UNK 0.1449
109 H39 3.8877 -6.8724 1.1818 H 1 UNK 0.1495
110 H40 3.3566 -4.0037 -0.3797 H 1 UNK 0.0266
111 H41 4.5880 -2.7618 -0.2841 H 1 UNK 0.0266
112 H42 4.9628 -3.3255 2.0795 H 1 UNK 0.0321
113 H43 5.9674 -5.5625 1.7532 H 1 UNK 0.0597
114 H44 2.0465 -2.8312 1.3492 H 1 UNK 0.0230
115 H45 2.3423 -1.7830 -0.0172 H 1 UNK 0.0230
116 H46 3.2779 -1.5953 1.4466 H 1 UNK 0.0230
117 H47 10.5438 -3.0659 1.1627 H 1 UNK 0.1495
118 H48 9.1737 -4.5577 -2.1333 H 1 UNK 0.0359
119 H49 8.0203 -4.5645 -0.8061 H 1 UNK 0.0359
120 H50 8.5425 -6.7813 -2.1634 H 1 UNK 0.0278
121 H51 9.8801 -6.8716 -1.0416 H 1 UNK 0.0278
122 H52 8.7091 -1.7659 1.1062 H 1 UNK 0.0598
123 H53 6.9359 -4.2855 -0.5967 H 1 UNK 0.1495
124 H54 8.2810 -2.8895 -1.6062 H 1 UNK 0.0336
125 H55 8.9726 -1.3395 -1.1458 H 1 UNK 0.0336
126 H56 6.2244 -2.5159 -2.6358 H 1 UNK 0.0621
127 H57 4.0309 -1.4805 -2.7193 H 1 UNK 0.0654
128 H58 7.1633 -0.2454 0.7801 H 1 UNK 0.0621
129 H59 4.9503 0.7489 0.7249 H 1 UNK 0.0654
130 H60 17.9433 -7.9628 0.2918 H 1 UNK 0.0232
131 H61 19.1114 -9.0290 -0.4511 H 1 UNK 0.0232
132 H62 19.2978 -8.5583 1.2213 H 1 UNK 0.0232
133 H63 2.9889 -5.5570 1.6128 H 1 UNK 0.0233
134 H64 2.7150 -4.1511 2.6135 H 1 UNK 0.0233
135 H65 3.9314 -5.3215 3.0651 H 1 UNK 0.0233
136 H66 1.7367 1.5465 -0.0986 H 1 UNK 0.0660
137 H67 3.4246 1.9730 0.0498 H 1 UNK 0.0660
138 H68 2.7820 0.6227 0.9535 H 1 UNK 0.0660
@<TRIPOS>BOND
1 2 1 am
2 3 2 1
3 4 3 1
4 5 4 am
5 6 5 1
6 6 12 1
7 7 6 1
8 8 7 am
9 8 9 2
10 2 10 2
11 5 11 2
12 12 13 1
13 13 14 1
14 15 8 1
15 15 16 1
16 17 15 1
17 18 16 1
18 17 19 1
19 19 18 1
20 20 17 am
21 21 20 1
22 21 22 1
23 22 23 am
24 23 24 1
25 24 31 1
26 24 25 1
27 20 26 2
28 27 21 1
29 28 27 1
30 29 28 1
31 23 30 2
32 31 32 1
33 32 33 2
34 32 34 am
35 25 35 am
36 35 36 1
37 36 38 1
38 35 37 2
39 38 39 1
40 39 40 1
41 40 41 am
42 40 42 2
43 36 43 1
44 45 44 1
45 45 68 1
46 46 45 1
47 43 47 am
48 47 46 1
49 44 48 1
50 49 50 am
51 50 51 1
52 52 29 1
53 51 52 1
54 53 54 2
55 55 49 1
56 55 53 1
57 55 58 1
58 46 56 1
59 56 53 am
60 47 57 2
61 58 60 1
62 60 59 ar
63 59 61 ar
64 61 62 ar
65 60 63 ar
66 62 64 ar
67 64 63 ar
68 50 65 2
69 62 66 1
70 13 67 1
71 66 69 1
72 1 70 1
73 1 71 1
74 3 72 1
75 3 73 1
76 4 74 1
77 6 75 1
78 7 76 1
79 12 77 1
80 12 78 1
81 13 79 1
82 14 80 1
83 14 81 1
84 14 82 1
85 15 83 1
86 16 84 1
87 16 85 1
88 18 86 1
89 18 87 1
90 19 88 1
91 19 89 1
92 21 90 1
93 22 91 1
94 24 92 1
95 25 93 1
96 27 94 1
97 27 95 1
98 29 96 1
99 29 97 1
100 31 98 1
101 31 99 1
102 34 100 1
103 34 101 1
104 36 102 1
105 38 103 1
106 38 104 1
107 39 105 1
108 39 106 1
109 41 107 1
110 41 108 1
111 43 109 1
112 44 110 1
113 44 111 1
114 45 112 1
115 46 113 1
116 48 114 1
117 48 115 1
118 48 116 1
119 49 117 1
120 51 118 1
121 51 119 1
122 52 120 1
123 52 121 1
124 55 122 1
125 56 123 1
126 58 124 1
127 58 125 1
128 59 126 1
129 61 127 1
130 63 128 1
131 64 129 1
132 67 130 1
133 67 131 1
134 67 132 1
135 68 133 1
136 68 134 1
137 68 135 1
138 69 136 1
139 69 137 1
140 69 138 1
@<TRIPOS>MOLECULE
FDBD01115
32 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.4378 -2.4779 1.2462 Cl 1 UNK -0.0815
2 F 1.3768 1.9199 -1.1192 F 1 UNK -0.2035
3 O -2.4268 -3.7121 -0.8896 O.co2 1 UNK -0.5495
4 O1 -2.4776 -2.4429 0.9921 O.co2 1 UNK -0.5495
5 N 0.5324 -0.4386 0.0362 N.pl3 1 UNK -0.3109
6 C -1.8337 -0.0782 -0.4411 C.ar 1 UNK -0.0205
7 C1 -0.6314 0.3571 0.1163 C.ar 1 UNK 0.0350
8 C2 -2.9733 0.7212 -0.3531 C.ar 1 UNK -0.0535
9 C3 -2.9108 1.9561 0.2927 C.ar 1 UNK -0.0501
10 C4 -1.9293 -1.3967 -1.1375 C.3 1 UNK 0.0138
11 C5 -0.5688 1.5919 0.7621 C.ar 1 UNK -0.0400
12 C6 -1.7084 2.3913 0.8504 C.ar 1 UNK -0.0571
13 C7 1.9020 -0.1197 -0.0193 C.ar 1 UNK 0.0855
14 C8 -4.1288 2.8112 0.3876 C.3 1 UNK -0.0397
15 C9 2.8721 -0.9794 0.5042 C.ar 1 UNK 0.0649
16 C10 2.2942 1.0839 -0.6120 C.ar 1 UNK 0.1458
17 C11 -2.3033 -2.5386 -0.2150 C.2 1 UNK 0.0461
18 C12 4.2228 -0.6381 0.4359 C.ar 1 UNK -0.0414
19 C13 3.6449 1.4252 -0.6805 C.ar 1 UNK -0.0245
20 C14 4.6092 0.5642 -0.1564 C.ar 1 UNK -0.0576
21 H 0.3500 -1.4058 0.0150 H 1 UNK 0.1523
22 H1 -3.8627 0.3991 -0.7657 H 1 UNK 0.0624
23 H2 -0.9804 -1.6157 -1.5808 H 1 UNK 0.0374
24 H3 -2.7071 -1.3127 -1.8675 H 1 UNK 0.0374
25 H4 0.3207 1.9140 1.1746 H 1 UNK 0.0636
26 H5 -1.6621 3.3048 1.3283 H 1 UNK 0.0621
27 H6 -4.9486 2.3187 -0.0923 H 1 UNK 0.0278
28 H7 -3.9447 3.7489 -0.0939 H 1 UNK 0.0278
29 H8 -4.3671 2.9796 1.4171 H 1 UNK 0.0278
30 H9 4.9362 -1.2751 0.8236 H 1 UNK 0.0633
31 H10 3.9308 2.3146 -1.1189 H 1 UNK 0.0647
32 H11 5.6085 0.8168 -0.2069 H 1 UNK 0.0619
@<TRIPOS>BOND
1 1 15 1
2 2 16 1
3 3 17 ar
4 4 17 ar
5 5 7 1
6 5 13 1
7 6 7 ar
8 6 8 ar
9 6 10 1
10 7 11 ar
11 8 9 ar
12 9 12 ar
13 9 14 1
14 10 17 1
15 11 12 ar
16 13 15 ar
17 13 16 ar
18 15 18 ar
19 16 19 ar
20 18 20 ar
21 19 20 ar
22 5 21 1
23 8 22 1
24 10 23 1
25 10 24 1
26 11 25 1
27 12 26 1
28 14 27 1
29 14 28 1
30 14 29 1
31 18 30 1
32 19 31 1
33 20 32 1
@<TRIPOS>MOLECULE
FDBD01116
44 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.2513 0.8985 -2.2184 O.3 1 UNK -0.3819
2 O1 -5.0411 -2.8893 -0.0463 O.3 1 UNK -0.5066
3 O2 -6.4399 1.3542 1.6336 O.3 1 UNK -0.5066
4 O3 7.5613 -0.9925 1.1766 O.3 1 UNK -0.5068
5 N 0.2456 0.9866 -0.7906 N.4 1 UNK 0.2313
6 C 1.4535 0.3542 -0.2521 C.3 1 UNK -0.0214
7 C1 2.6984 1.0740 -0.8017 C.3 1 UNK 0.0152
8 C2 -0.9468 0.3654 -0.2389 C.3 1 UNK -0.0025
9 C3 -2.2136 1.0251 -0.7976 C.3 1 UNK 0.1199
10 C4 1.4241 -1.1296 -0.6193 C.3 1 UNK -0.0213
11 C5 3.9998 0.5208 -0.2722 C.ar 1 UNK -0.0418
12 C6 -3.4649 0.3890 -0.2327 C.ar 1 UNK -0.0072
13 C7 4.5410 1.0516 0.8874 C.ar 1 UNK -0.0549
14 C8 4.6283 -0.5075 -0.9561 C.ar 1 UNK -0.0549
15 C9 -4.3777 1.1787 0.4447 C.ar 1 UNK -0.0141
16 C10 -3.6699 -0.9689 -0.4057 C.ar 1 UNK -0.0141
17 C11 -4.8234 -1.5555 0.1150 C.ar 1 UNK 0.1207
18 C12 -5.5312 0.5923 0.9654 C.ar 1 UNK 0.1207
19 C13 5.7433 0.5407 1.3764 C.ar 1 UNK -0.0199
20 C14 5.8306 -1.0185 -0.4672 C.ar 1 UNK -0.0199
21 C15 6.3882 -0.4945 0.6991 C.ar 1 UNK 0.1169
22 C16 -5.7543 -0.7748 0.8006 C.ar 1 UNK 0.0213
23 H -1.4557 1.3013 -2.6001 H 1 UNK 0.2105
24 H1 -4.4159 -3.4137 -0.5068 H 1 UNK 0.2921
25 H2 -6.2902 2.2725 1.7444 H 1 UNK 0.2921
26 H3 7.9355 -0.6402 1.9601 H 1 UNK 0.2921
27 H4 0.2378 0.8844 -1.8054 H 1 UNK 0.2017
28 H5 0.2499 1.9741 -0.5353 H 1 UNK 0.2017
29 H6 1.4917 0.4333 0.8143 H 1 UNK 0.0851
30 H7 2.6368 2.1082 -0.5343 H 1 UNK 0.0368
31 H8 2.7033 0.9272 -1.8616 H 1 UNK 0.0368
32 H9 -0.9367 0.4712 0.8258 H 1 UNK 0.0843
33 H10 -0.9510 -0.6695 -0.5106 H 1 UNK 0.0843
34 H11 -2.1835 2.0565 -0.5142 H 1 UNK 0.0698
35 H12 1.3857 -1.2329 -1.6836 H 1 UNK 0.0284
36 H13 0.5600 -1.5874 -0.1851 H 1 UNK 0.0284
37 H14 2.3061 -1.6069 -0.2462 H 1 UNK 0.0284
38 H15 4.0595 1.8172 1.3844 H 1 UNK 0.0621
39 H16 4.2111 -0.8914 -1.8184 H 1 UNK 0.0621
40 H17 -4.2069 2.1895 0.5631 H 1 UNK 0.0658
41 H18 -2.9774 -1.5407 -0.9140 H 1 UNK 0.0658
42 H19 6.1558 0.9285 2.2392 H 1 UNK 0.0654
43 H20 6.3076 -1.7842 -0.9684 H 1 UNK 0.0654
44 H21 -6.6078 -1.2086 1.1858 H 1 UNK 0.0691
@<TRIPOS>BOND
1 1 9 1
2 2 17 1
3 3 18 1
4 4 21 1
5 5 6 1
6 5 8 1
7 6 7 1
8 6 10 1
9 7 11 1
10 8 9 1
11 9 12 1
12 11 13 ar
13 11 14 ar
14 12 15 ar
15 12 16 ar
16 13 19 ar
17 14 20 ar
18 15 18 ar
19 16 17 ar
20 17 22 ar
21 18 22 ar
22 19 21 ar
23 20 21 ar
24 1 23 1
25 2 24 1
26 3 25 1
27 4 26 1
28 5 27 1
29 5 28 1
30 6 29 1
31 7 30 1
32 7 31 1
33 8 32 1
34 8 33 1
35 9 34 1
36 10 35 1
37 10 36 1
38 10 37 1
39 13 38 1
40 14 39 1
41 15 40 1
42 16 41 1
43 19 42 1
44 20 43 1
45 22 44 1
@<TRIPOS>MOLECULE
FDBD01117
58 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.2174 3.8322 0.4168 S.O2 1 UNK 0.0756
2 O 1.1054 2.0165 1.3922 O.2 1 UNK -0.2499
3 O1 -0.9420 4.0047 1.8301 O.2 1 UNK -0.1499
4 O2 -1.7796 4.9196 -0.3606 O.2 1 UNK -0.1499
5 O3 -1.6971 -2.2041 -2.0099 O.2 1 UNK -0.2684
6 O4 0.1046 -4.1699 1.6341 O.2 1 UNK -0.3592
7 N 3.2305 1.2849 -0.2238 N.3 1 UNK -0.2258
8 N1 2.1901 2.0959 -0.6499 N.am 1 UNK -0.2309
9 N2 0.1841 3.2455 -0.3664 N.am 1 UNK -0.1683
10 N3 -3.1720 -2.5898 -0.2795 N.am 1 UNK -0.3097
11 N4 -1.1086 -3.6864 1.1592 N.ar 1 UNK -0.0734
12 C 6.1823 0.1503 -0.7109 C.3 1 UNK -0.0518
13 C1 5.4473 -1.1670 -0.4976 C.3 1 UNK -0.0518
14 C2 5.7272 1.2901 0.1922 C.3 1 UNK -0.0386
15 C3 3.9509 -1.0886 -0.2134 C.3 1 UNK -0.0386
16 C4 4.4910 2.0207 -0.3409 C.3 1 UNK 0.0168
17 C5 3.1937 0.0135 -0.9527 C.3 1 UNK 0.0168
18 C6 1.1774 2.4040 0.2294 C.2 1 UNK 0.3327
19 C7 -2.3091 2.4544 0.2334 C.ar 1 UNK 0.1086
20 C8 -4.0336 0.2806 -0.0542 C.ar 1 UNK -0.0458
21 C9 -4.9545 -0.8824 -0.2083 C.3 1 UNK -0.0120
22 C10 -2.3438 1.4579 1.2088 C.ar 1 UNK -0.0348
23 C11 -3.1366 2.3640 -0.8859 C.ar 1 UNK -0.0348
24 C12 -4.3279 -2.0656 -0.9563 C.3 1 UNK 0.0159
25 C13 -3.2060 0.3711 1.0650 C.ar 1 UNK -0.0567
26 C14 -3.9988 1.2770 -1.0297 C.ar 1 UNK -0.0567
27 C15 -1.9110 -2.6207 -0.8720 C.2 1 UNK 0.2657
28 C16 -0.8393 -3.2173 -0.0624 C.ar 1 UNK 0.1678
29 C17 0.5136 -3.3760 -0.4088 C.ar 1 UNK 0.0125
30 C18 1.0628 -3.9794 0.6914 C.ar 1 UNK 0.1350
31 C19 2.4165 -4.4357 1.0305 C.3 1 UNK -0.0037
32 H 2.1759 2.4469 -1.5696 H 1 UNK 0.1708
33 H1 0.3196 3.5081 -1.3055 H 1 UNK 0.1782
34 H2 -3.2754 -2.9393 0.6351 H 1 UNK 0.1491
35 H3 6.0361 0.4522 -1.7270 H 1 UNK 0.0266
36 H4 7.2079 -0.0346 -0.4685 H 1 UNK 0.0266
37 H5 5.9075 -1.6625 0.3316 H 1 UNK 0.0266
38 H6 5.5253 -1.6824 -1.4320 H 1 UNK 0.0266
39 H7 6.5275 1.9947 0.2811 H 1 UNK 0.0278
40 H8 5.4633 0.8631 1.1372 H 1 UNK 0.0278
41 H9 3.8236 -0.9276 0.8367 H 1 UNK 0.0278
42 H10 3.5384 -2.0117 -0.5636 H 1 UNK 0.0278
43 H11 4.3899 2.9379 0.2007 H 1 UNK 0.0443
44 H12 4.6573 2.1579 -1.3890 H 1 UNK 0.0443
45 H13 3.6393 0.1535 -1.9154 H 1 UNK 0.0443
46 H14 2.1711 -0.2886 -1.0415 H 1 UNK 0.0443
47 H15 -5.8195 -0.5598 -0.7493 H 1 UNK 0.0328
48 H16 -5.1953 -1.2251 0.7763 H 1 UNK 0.0328
49 H17 -1.7315 1.5248 2.0368 H 1 UNK 0.0637
50 H18 -3.1109 3.1013 -1.6075 H 1 UNK 0.0637
51 H19 -5.0578 -2.8432 -1.0430 H 1 UNK 0.0465
52 H20 -4.0134 -1.7154 -1.9172 H 1 UNK 0.0465
53 H21 -3.2317 -0.3662 1.7867 H 1 UNK 0.0621
54 H22 -4.6110 1.2100 -1.8578 H 1 UNK 0.0621
55 H23 0.9830 -3.1022 -1.2861 H 1 UNK 0.0676
56 H24 2.4139 -4.8616 2.0121 H 1 UNK 0.0309
57 H25 3.0901 -3.6047 1.0041 H 1 UNK 0.0309
58 H26 2.7321 -5.1733 0.3225 H 1 UNK 0.0309
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 9 1
4 1 19 1
5 2 18 2
6 5 27 2
7 6 11 ar
8 6 30 ar
9 7 8 1
10 7 16 1
11 7 17 1
12 8 18 am
13 9 18 am
14 10 24 1
15 10 27 am
16 11 28 ar
17 12 13 1
18 12 14 1
19 13 15 1
20 14 16 1
21 15 17 1
22 19 22 ar
23 19 23 ar
24 20 21 1
25 20 25 ar
26 20 26 ar
27 21 24 1
28 22 25 ar
29 23 26 ar
30 27 28 1
31 28 29 ar
32 29 30 ar
33 30 31 1
34 8 32 1
35 9 33 1
36 10 34 1
37 12 35 1
38 12 36 1
39 13 37 1
40 13 38 1
41 14 39 1
42 14 40 1
43 15 41 1
44 15 42 1
45 16 43 1
46 16 44 1
47 17 45 1
48 17 46 1
49 21 47 1
50 21 48 1
51 22 49 1
52 23 50 1
53 24 51 1
54 24 52 1
55 25 53 1
56 26 54 1
57 29 55 1
58 31 56 1
59 31 57 1
60 31 58 1
@<TRIPOS>MOLECULE
FDBD01118
38 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.7852 1.4380 -1.8586 O.3 1 UNK -0.3803
2 O1 4.6416 -0.0527 0.6586 O.3 1 UNK -0.5049
3 O2 2.7383 -2.8061 0.1503 O.3 1 UNK -0.3888
4 N -2.9945 0.5891 -0.2210 N.4 1 UNK 0.2329
5 N1 1.2188 -0.2149 -0.6066 N.ar 1 UNK -0.2477
6 C -3.9111 -0.4351 0.2910 C.3 1 UNK -0.0203
7 C1 -1.6174 0.2416 0.0860 C.3 1 UNK -0.0009
8 C2 -0.6540 1.3110 -0.4433 C.3 1 UNK 0.1363
9 C3 -5.3450 -0.0298 -0.0660 C.3 1 UNK -0.0193
10 C4 -3.5636 -1.7742 -0.3679 C.3 1 UNK -0.0193
11 C5 -3.7568 -0.5408 1.8129 C.3 1 UNK -0.0193
12 C6 0.7852 0.9637 -0.1311 C.ar 1 UNK 0.0755
13 C7 1.5342 1.8559 0.6002 C.ar 1 UNK -0.0342
14 C8 2.5052 -0.5203 -0.3251 C.ar 1 UNK 0.1081
15 C9 2.8530 1.5067 0.8694 C.ar 1 UNK -0.0165
16 C10 3.3555 0.2977 0.4014 C.ar 1 UNK 0.1403
17 C11 2.9959 -1.8296 -0.8503 C.3 1 UNK 0.0897
18 H -1.7030 1.6610 -2.0795 H 1 UNK 0.2106
19 H1 4.9773 -0.8681 0.3418 H 1 UNK 0.2922
20 H2 3.0453 -3.6732 -0.1575 H 1 UNK 0.2099
21 H3 -3.2184 1.4856 0.2109 H 1 UNK 0.2020
22 H4 -3.1008 0.6493 -1.2337 H 1 UNK 0.2020
23 H5 -1.3830 -0.6978 -0.3694 H 1 UNK 0.0843
24 H6 -1.5087 0.1783 1.1486 H 1 UNK 0.0843
25 H7 -0.9077 2.2312 0.0403 H 1 UNK 0.0713
26 H8 -5.4414 0.0409 -1.1293 H 1 UNK 0.0287
27 H9 -5.5682 0.9186 0.3762 H 1 UNK 0.0287
28 H10 -6.0268 -0.7659 0.3057 H 1 UNK 0.0287
29 H11 -3.6746 -1.6892 -1.4287 H 1 UNK 0.0287
30 H12 -4.2213 -2.5339 -0.0003 H 1 UNK 0.0287
31 H13 -2.5523 -2.0346 -0.1348 H 1 UNK 0.0287
32 H14 -4.0017 0.3988 2.2623 H 1 UNK 0.0287
33 H15 -2.7460 -0.7978 2.0519 H 1 UNK 0.0287
34 H16 -4.4150 -1.2972 2.1865 H 1 UNK 0.0287
35 H17 1.1345 2.7465 0.9349 H 1 UNK 0.0637
36 H18 3.4563 2.1423 1.4144 H 1 UNK 0.0655
37 H19 2.4761 -2.0815 -1.7510 H 1 UNK 0.0624
38 H20 4.0410 -1.7816 -1.0746 H 1 UNK 0.0624
@<TRIPOS>BOND
1 1 8 1
2 2 16 1
3 3 17 1
4 4 6 1
5 4 7 1
6 5 12 ar
7 5 14 ar
8 6 9 1
9 6 10 1
10 6 11 1
11 7 8 1
12 8 12 1
13 12 13 ar
14 13 15 ar
15 14 16 ar
16 14 17 1
17 15 16 ar
18 1 18 1
19 2 19 1
20 3 20 1
21 4 21 1
22 4 22 1
23 7 23 1
24 7 24 1
25 8 25 1
26 9 26 1
27 9 27 1
28 9 28 1
29 10 29 1
30 10 30 1
31 10 31 1
32 11 32 1
33 11 33 1
34 11 34 1
35 13 35 1
36 15 36 1
37 17 37 1
38 17 38 1
@<TRIPOS>MOLECULE
FDBD01120
53 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.6033 -1.5449 -0.2881 O.3 1 UNK -0.4892
2 O1 -5.0952 -0.4214 0.2214 O.3 1 UNK -0.3831
3 O2 2.1058 0.5651 2.1928 O.3 1 UNK -0.4914
4 O3 3.7130 -0.0682 0.0157 O.3 1 UNK -0.4915
5 N -2.2548 1.9479 0.0508 N.4 1 UNK 0.2291
6 C -3.4857 1.2697 -0.3320 C.3 1 UNK -0.0038
7 C1 -3.9058 0.2161 0.6958 C.3 1 UNK 0.1285
8 C2 -1.8476 2.9039 -0.9699 C.3 1 UNK -0.0295
9 C3 -0.5494 3.6083 -0.5740 C.3 1 UNK 0.0127
10 C4 0.5854 2.6282 -0.4139 C.ar 1 UNK -0.0387
11 C5 -2.8425 -0.8538 0.9340 C.3 1 UNK 0.1204
12 C6 0.8278 2.0391 0.8271 C.ar 1 UNK -0.0129
13 C7 1.3927 2.3109 -1.5063 C.ar 1 UNK -0.0547
14 C8 1.8775 1.1326 0.9756 C.ar 1 UNK 0.1617
15 C9 2.4425 1.4046 -1.3577 C.ar 1 UNK -0.0160
16 C10 2.6849 0.8155 -0.1167 C.ar 1 UNK 0.1615
17 C11 -1.3397 -2.0362 -0.4799 C.ar 1 UNK 0.1209
18 C12 -0.5690 -2.4260 0.6154 C.ar 1 UNK -0.0170
19 C13 0.7184 -2.9257 0.4198 C.ar 1 UNK -0.0470
20 C14 -0.8229 -2.1463 -1.7709 C.ar 1 UNK -0.0199
21 C15 1.2352 -3.0358 -0.8711 C.ar 1 UNK -0.0586
22 C16 0.4646 -2.6461 -1.9665 C.ar 1 UNK -0.0581
23 C17 1.5427 -3.3422 1.5906 C.3 1 UNK -0.0396
24 C18 1.2351 0.9425 3.2575 C.3 1 UNK 0.0790
25 C19 4.4903 -0.3377 -1.1495 C.3 1 UNK 0.0790
26 H -5.7803 0.2473 0.0656 H 1 UNK 0.2102
27 H1 -1.5162 1.2552 0.1729 H 1 UNK 0.2014
28 H2 -2.4186 2.4522 0.9221 H 1 UNK 0.2014
29 H3 -3.3359 0.7899 -1.2766 H 1 UNK 0.0840
30 H4 -4.2625 2.0034 -0.3883 H 1 UNK 0.0840
31 H5 -4.0589 0.7197 1.6274 H 1 UNK 0.0681
32 H6 -2.6192 3.6351 -1.0923 H 1 UNK 0.0817
33 H7 -1.6833 2.3756 -1.8857 H 1 UNK 0.0817
34 H8 -0.7004 4.1197 0.3537 H 1 UNK 0.0365
35 H9 -0.2909 4.2967 -1.3512 H 1 UNK 0.0365
36 H10 -1.9371 -0.3924 1.2691 H 1 UNK 0.0725
37 H11 -3.1808 -1.5421 1.6801 H 1 UNK 0.0725
38 H12 0.2305 2.2739 1.6353 H 1 UNK 0.0658
39 H13 1.2133 2.7467 -2.4244 H 1 UNK 0.0621
40 H14 3.0399 1.1699 -2.1658 H 1 UNK 0.0655
41 H15 -0.9513 -2.3447 1.5705 H 1 UNK 0.0657
42 H16 -1.3931 -1.8580 -2.5813 H 1 UNK 0.0654
43 H17 2.1877 -3.4056 -1.0157 H 1 UNK 0.0620
44 H18 0.8470 -2.7275 -2.9216 H 1 UNK 0.0619
45 H19 0.9866 -3.1873 2.4915 H 1 UNK 0.0278
46 H20 2.4397 -2.7597 1.6206 H 1 UNK 0.0278
47 H21 1.7933 -4.3785 1.4998 H 1 UNK 0.0278
48 H22 1.5214 0.4289 4.1514 H 1 UNK 0.0660
49 H23 0.2284 0.6832 3.0040 H 1 UNK 0.0660
50 H24 1.3023 1.9986 3.4159 H 1 UNK 0.0660
51 H25 5.2590 -1.0426 -0.9103 H 1 UNK 0.0660
52 H26 4.9353 0.5703 -1.4993 H 1 UNK 0.0660
53 H27 3.8597 -0.7430 -1.9130 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 11 1
2 1 17 1
3 2 7 1
4 3 14 1
5 3 24 1
6 4 16 1
7 4 25 1
8 5 6 1
9 5 8 1
10 6 7 1
11 7 11 1
12 8 9 1
13 9 10 1
14 10 12 ar
15 10 13 ar
16 12 14 ar
17 13 15 ar
18 14 16 ar
19 15 16 ar
20 17 18 ar
21 17 20 ar
22 18 19 ar
23 19 21 ar
24 19 23 1
25 20 22 ar
26 21 22 ar
27 2 26 1
28 5 27 1
29 5 28 1
30 6 29 1
31 6 30 1
32 7 31 1
33 8 32 1
34 8 33 1
35 9 34 1
36 9 35 1
37 11 36 1
38 11 37 1
39 12 38 1
40 13 39 1
41 15 40 1
42 18 41 1
43 20 42 1
44 21 43 1
45 22 44 1
46 23 45 1
47 23 46 1
48 23 47 1
49 24 48 1
50 24 49 1
51 24 50 1
52 25 51 1
53 25 52 1
54 25 53 1
@<TRIPOS>MOLECULE
FDBD01121
26 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.6906 1.1468 -0.2533 O.3 1 UNK -0.3383
2 O1 -1.9016 -2.0393 -0.4485 O.3 1 UNK -0.3834
3 O2 0.8323 -2.4770 0.3336 O.3 1 UNK -0.3864
4 O3 -1.0619 2.6798 -0.2372 O.3 1 UNK -0.3627
5 O4 3.3901 0.9406 0.1868 O.3 1 UNK -0.3924
6 N -2.9116 0.5683 0.4176 N.4 1 UNK 0.2263
7 C -1.0908 -1.0580 0.2004 C.3 1 UNK 0.1304
8 C1 0.3650 -1.2557 -0.2328 C.3 1 UNK 0.1147
9 C2 -1.5960 0.3364 -0.1861 C.3 1 UNK 0.0565
10 C3 1.2316 -0.0826 0.2354 C.3 1 UNK 0.1132
11 C4 -0.6116 1.4224 0.2643 C.3 1 UNK 0.2030
12 C5 2.6639 -0.1817 -0.2803 C.3 1 UNK 0.0730
13 H -1.5892 -2.9260 -0.2097 H 1 UNK 0.2102
14 H1 0.2743 -3.2094 0.0283 H 1 UNK 0.2100
15 H2 -0.4477 3.3773 0.0405 H 1 UNK 0.2127
16 H3 4.3041 0.8906 -0.1340 H 1 UNK 0.2095
17 H4 -3.5587 -0.1586 0.1122 H 1 UNK 0.2000
18 H5 -3.2631 1.4806 0.1267 H 1 UNK 0.2000
19 H6 -2.8283 0.5443 1.4339 H 1 UNK 0.2000
20 H7 -1.1482 -1.1590 1.2641 H 1 UNK 0.0679
21 H8 0.4265 -1.2967 -1.3002 H 1 UNK 0.0648
22 H9 -1.6785 0.3847 -1.2518 H 1 UNK 0.0927
23 H10 1.2374 -0.1144 1.3049 H 1 UNK 0.0647
24 H11 -0.5630 1.4434 1.3330 H 1 UNK 0.0968
25 H12 3.1165 -1.0807 0.0828 H 1 UNK 0.0584
26 H13 2.6671 -0.2001 -1.3501 H 1 UNK 0.0584
@<TRIPOS>BOND
1 1 10 1
2 1 11 1
3 2 7 1
4 3 8 1
5 4 11 1
6 5 12 1
7 6 9 1
8 7 8 1
9 7 9 1
10 8 10 1
11 9 11 1
12 10 12 1
13 2 13 1
14 3 14 1
15 4 15 1
16 5 16 1
17 6 17 1
18 6 18 1
19 6 19 1
20 7 20 1
21 8 21 1
22 9 22 1
23 10 23 1
24 11 24 1
25 12 25 1
26 12 26 1
@<TRIPOS>MOLECULE
FDBD01122
42 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.2918 -1.5990 -0.4788 O.3 1 UNK -0.4892
2 O1 -3.9549 -2.2941 -0.8745 O.3 1 UNK -0.3831
3 O2 4.5774 1.1193 -1.3045 O.2 1 UNK -0.2758
4 N -3.3570 1.0289 0.6456 N.4 1 UNK 0.2307
5 N1 3.9174 -0.0534 0.6314 N.am 1 UNK -0.2857
6 C -3.7430 0.0373 -0.3492 C.3 1 UNK -0.0035
7 C1 -3.5928 -1.3926 0.1755 C.3 1 UNK 0.1285
8 C2 -3.4553 2.3769 0.1025 C.3 1 UNK -0.0283
9 C3 -2.1738 -1.7232 0.6326 C.3 1 UNK 0.1204
10 C4 -3.0927 3.3883 1.1853 C.3 1 UNK -0.0219
11 C5 -2.5447 2.5252 -1.1131 C.3 1 UNK -0.0219
12 C6 -0.0062 -1.2164 -0.2042 C.ar 1 UNK 0.1207
13 C7 0.7128 -0.4893 -1.1469 C.ar 1 UNK -0.0182
14 C8 0.5696 -1.5596 1.0143 C.ar 1 UNK -0.0182
15 C9 2.6067 -0.4418 0.3524 C.ar 1 UNK 0.0336
16 C10 2.0232 -0.1009 -0.8678 C.ar 1 UNK -0.0370
17 C11 1.8799 -1.1712 1.2935 C.ar 1 UNK -0.0370
18 C12 4.7954 0.6756 -0.1818 C.2 1 UNK 0.2141
19 C13 6.1296 0.8902 0.4878 C.3 1 UNK 0.0125
20 H -4.8555 -2.0953 -1.1751 H 1 UNK 0.2102
21 H1 -2.3944 0.8548 0.9344 H 1 UNK 0.2017
22 H2 -3.9881 0.9525 1.4433 H 1 UNK 0.2017
23 H3 4.2695 -0.3256 1.5096 H 1 UNK 0.1548
24 H4 -3.1222 0.1550 -1.2127 H 1 UNK 0.0841
25 H5 -4.7741 0.1942 -0.5883 H 1 UNK 0.0841
26 H6 -4.2286 -1.4889 1.0307 H 1 UNK 0.0681
27 H7 -4.4600 2.5610 -0.2163 H 1 UNK 0.0845
28 H8 -1.8774 -1.0439 1.4044 H 1 UNK 0.0725
29 H9 -2.1387 -2.7223 1.0141 H 1 UNK 0.0725
30 H10 -2.0891 3.2152 1.5134 H 1 UNK 0.0284
31 H11 -3.7621 3.2801 2.0130 H 1 UNK 0.0284
32 H12 -3.1726 4.3790 0.7891 H 1 UNK 0.0284
33 H13 -1.5305 2.3460 -0.8230 H 1 UNK 0.0284
34 H14 -2.6334 3.5163 -1.5064 H 1 UNK 0.0284
35 H15 -2.8318 1.8172 -1.8623 H 1 UNK 0.0284
36 H16 0.2788 -0.2382 -2.0489 H 1 UNK 0.0655
37 H17 0.0298 -2.0993 1.7089 H 1 UNK 0.0655
38 H18 2.5609 0.4386 -1.5641 H 1 UNK 0.0637
39 H19 2.3116 -1.4235 2.1963 H 1 UNK 0.0637
40 H20 6.7695 1.4487 -0.1629 H 1 UNK 0.0323
41 H21 6.5779 -0.0575 0.7016 H 1 UNK 0.0323
42 H22 5.9880 1.4317 1.3998 H 1 UNK 0.0323
@<TRIPOS>BOND
1 1 9 1
2 1 12 1
3 2 7 1
4 3 18 2
5 4 6 1
6 4 8 1
7 5 15 1
8 5 18 am
9 6 7 1
10 7 9 1
11 8 10 1
12 8 11 1
13 12 13 ar
14 12 14 ar
15 13 16 ar
16 14 17 ar
17 15 16 ar
18 15 17 ar
19 18 19 1
20 2 20 1
21 4 21 1
22 4 22 1
23 5 23 1
24 6 24 1
25 6 25 1
26 7 26 1
27 8 27 1
28 9 28 1
29 9 29 1
30 10 30 1
31 10 31 1
32 10 32 1
33 11 33 1
34 11 34 1
35 11 35 1
36 13 36 1
37 14 37 1
38 16 38 1
39 17 39 1
40 19 40 1
41 19 41 1
42 19 42 1
@<TRIPOS>MOLECULE
FDBD01123
34 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.2215 -1.9618 -0.3840 S.O2 1 UNK 0.1317
2 O 0.6471 -1.9141 -1.7149 O.2 1 UNK -0.1304
3 O1 2.0273 -3.0950 0.0279 O.2 1 UNK -0.1304
4 O2 -2.9046 0.6417 -1.9624 O.2 1 UNK -0.1731
5 N -3.5171 0.3158 0.2417 N.am 1 UNK -0.0986
6 N1 -0.0019 -1.6959 0.7745 N.pl3 1 UNK -0.0917
7 N2 -1.4519 -0.5119 -0.6491 N.am 1 UNK 0.0945
8 N3 4.5540 2.9072 0.3537 N.pl3 1 UNK -0.3580
9 C 2.2128 -0.5146 -0.1651 C.ar 1 UNK 0.1289
10 C1 -1.2018 -0.9892 0.5242 C.2 1 UNK 0.3411
11 C2 -4.7754 1.0321 0.0637 C.3 1 UNK 0.1484
12 C3 -3.2065 -0.2119 1.4784 C.2 1 UNK 0.1786
13 C4 -2.0724 -0.8763 1.7024 C.2 1 UNK 0.0922
14 C5 3.2521 -0.5395 0.7488 C.ar 1 UNK -0.0314
15 C6 1.9303 0.6170 -0.9103 C.ar 1 UNK -0.0314
16 C7 -2.6392 0.1746 -0.8535 C.2 1 UNK 0.6183
17 C8 4.0333 0.6029 0.9226 C.ar 1 UNK -0.0391
18 C9 2.7118 1.7593 -0.7366 C.ar 1 UNK -0.0391
19 C10 3.7633 1.7523 0.1798 C.ar 1 UNK 0.0247
20 C11 -4.5827 2.5073 0.3583 C.3 1 UNK -0.0054
21 H 0.1364 -2.0590 1.6791 H 1 UNK 0.3257
22 H1 5.2963 2.9028 1.0004 H 1 UNK 0.1423
23 H2 4.3636 3.7178 -0.1716 H 1 UNK 0.1423
24 H3 -5.5085 0.6308 0.7319 H 1 UNK 0.1023
25 H4 -5.1030 0.9174 -0.9484 H 1 UNK 0.1023
26 H5 -3.8741 -0.0882 2.2556 H 1 UNK 0.1374
27 H6 -1.8278 -1.2759 2.6219 H 1 UNK 0.0757
28 H7 3.4467 -1.3932 1.2951 H 1 UNK 0.0638
29 H8 1.1507 0.6157 -1.5865 H 1 UNK 0.0638
30 H9 4.8111 0.5978 1.6008 H 1 UNK 0.0636
31 H10 2.5120 2.6096 -1.2862 H 1 UNK 0.0636
32 H11 -4.2549 2.6292 1.3695 H 1 UNK 0.0290
33 H12 -5.5100 3.0229 0.2194 H 1 UNK 0.0290
34 H13 -3.8473 2.9106 -0.3061 H 1 UNK 0.0290
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 6 1
4 1 9 1
5 4 16 2
6 5 11 1
7 5 12 1
8 5 16 am
9 6 10 1
10 7 10 2
11 7 16 1
12 8 19 1
13 9 14 ar
14 9 15 ar
15 10 13 1
16 11 20 1
17 12 13 2
18 14 17 ar
19 15 18 ar
20 17 19 ar
21 18 19 ar
22 6 21 1
23 8 22 1
24 8 23 1
25 11 24 1
26 11 25 1
27 12 26 1
28 13 27 1
29 14 28 1
30 15 29 1
31 17 30 1
32 18 31 1
33 20 32 1
34 20 33 1
35 20 34 1
@<TRIPOS>MOLECULE
FDBD01124
35 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.5093 -2.1522 -0.0341 S.O2 1 UNK 0.0736
2 O 2.3819 -2.7871 0.9466 O.2 1 UNK -0.1499
3 O1 1.4753 -2.6828 -1.3915 O.2 1 UNK -0.1499
4 O2 -1.1711 0.1724 1.8797 O.3 1 UNK -0.4875
5 O3 -3.0361 1.6849 0.4896 O.3 1 UNK -0.4771
6 N -0.0874 -2.1200 0.6124 N.pl3 1 UNK -0.1963
7 N1 -1.4186 -1.6464 -1.2682 N.ar 1 UNK -0.2155
8 N2 2.9504 3.6116 -0.2782 N.pl3 1 UNK -0.3580
9 N3 -2.8932 0.2588 -1.3262 N.ar 1 UNK -0.1982
10 C 1.9321 -0.4598 -0.1058 C.ar 1 UNK 0.1087
11 C1 -1.0593 -1.2739 -0.0263 C.ar 1 UNK 0.1870
12 C2 2.5527 0.1508 0.9843 C.ar 1 UNK -0.0333
13 C3 1.6497 0.2819 -1.2530 C.ar 1 UNK -0.0333
14 C4 -1.5569 -0.1717 0.6289 C.ar 1 UNK 0.2234
15 C5 2.8904 1.5029 0.9272 C.ar 1 UNK -0.0392
16 C6 1.9876 1.6341 -1.3099 C.ar 1 UNK -0.0392
17 C7 2.6079 2.2445 -0.2198 C.ar 1 UNK 0.0247
18 C8 -2.4828 0.5675 -0.0787 C.ar 1 UNK 0.2626
19 C9 -2.3290 -0.8447 -1.8531 C.ar 1 UNK 0.1221
20 C10 -1.9196 -0.3707 2.9708 C.3 1 UNK 0.0792
21 C11 -3.9833 2.3999 -0.2948 C.3 1 UNK 0.0805
22 H -0.3275 -2.6650 1.3963 H 1 UNK 0.1754
23 H1 3.3882 4.0427 0.4910 H 1 UNK 0.1423
24 H2 2.7516 4.1347 -1.0882 H 1 UNK 0.1423
25 H3 2.7619 -0.3979 1.8329 H 1 UNK 0.0638
26 H4 1.1908 -0.1697 -2.0595 H 1 UNK 0.0638
27 H5 3.3493 1.9546 1.7337 H 1 UNK 0.0636
28 H6 1.7786 2.1829 -2.1585 H 1 UNK 0.0636
29 H7 -2.6260 -1.1036 -2.8069 H 1 UNK 0.1049
30 H8 -1.5095 -0.0193 3.8945 H 1 UNK 0.0660
31 H9 -1.8687 -1.4391 2.9415 H 1 UNK 0.0660
32 H10 -2.9405 -0.0600 2.8927 H 1 UNK 0.0660
33 H11 -4.3384 3.2448 0.2574 H 1 UNK 0.0660
34 H12 -4.8058 1.7584 -0.5332 H 1 UNK 0.0660
35 H13 -3.5181 2.7343 -1.1985 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 6 1
4 1 10 1
5 4 14 1
6 4 20 1
7 5 18 1
8 5 21 1
9 6 11 1
10 7 11 ar
11 7 19 ar
12 8 17 1
13 9 18 ar
14 9 19 ar
15 10 12 ar
16 10 13 ar
17 11 14 ar
18 12 15 ar
19 13 16 ar
20 14 18 ar
21 15 17 ar
22 16 17 ar
23 6 22 1
24 8 23 1
25 8 24 1
26 12 25 1
27 13 26 1
28 15 27 1
29 16 28 1
30 19 29 1
31 20 30 1
32 20 31 1
33 20 32 1
34 21 33 1
35 21 34 1
36 21 35 1
@<TRIPOS>MOLECULE
FDBD01125
71 75 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 11.7726 -9.6777 1.5377 C.ar 1 UNK -0.0579
2 C1 11.8731 -11.0545 1.7468 C.ar 1 UNK -0.0196
3 C2 13.0059 -11.7497 1.3164 C.ar 1 UNK 0.1234
4 C3 12.8188 -8.9956 0.9134 C.ar 1 UNK -0.0551
5 C4 13.9638 -9.6824 0.4994 C.ar 1 UNK -0.0061
6 C5 14.0512 -11.0667 0.6834 C.ar 1 UNK 0.0098
7 C6 15.2839 -11.7934 0.1923 C.2 1 UNK -0.1226
8 C7 15.1258 -8.9222 -0.1476 C.3 1 UNK 0.0956
9 C8 15.7682 -9.7708 -1.2725 C.3 1 UNK 0.0199
10 C9 16.2337 -11.0870 -0.6936 C.2 1 UNK -0.0078
11 C10 17.4453 -11.5890 -0.9706 C.2 1 UNK 0.1939
12 C11 16.8402 -8.9456 -2.0251 C.3 1 UNK -0.0314
13 C12 18.2921 -9.3455 -1.6982 C.3 1 UNK 0.0499
14 C13 18.4133 -10.8711 -1.8727 C.3 1 UNK 0.1491
15 C14 19.8194 -11.2644 -1.5135 C.2 1 UNK -0.0829
16 C15 20.4575 -10.7045 -0.3047 C.1 1 UNK -0.1209
17 C16 19.9093 -9.6276 0.2787 C.2 1 UNK 0.2382
18 C17 18.6793 -8.9336 -0.2560 C.3 1 UNK 0.0554
19 C18 21.6814 -11.3456 0.2303 C.2 1 UNK -0.0417
20 N 22.3076 -10.8083 1.2969 N.pl3 1 UNK -0.3175
21 C19 23.5155 -11.4364 1.8014 C.3 1 UNK 0.0347
22 N1 24.6975 -10.7411 1.2710 N.4 1 UNK 0.2485
23 C20 25.9078 -11.2354 1.9458 C.3 1 UNK -0.0302
24 C21 27.0343 -11.2799 0.8978 C.3 1 UNK -0.0077
25 C22 26.3466 -11.1259 -0.4690 C.3 1 UNK -0.0077
26 C23 24.8425 -10.9908 -0.1723 C.3 1 UNK -0.0302
27 N2 18.8539 -7.4734 -0.1033 N.4 1 UNK 0.2394
28 C24 17.6527 -6.6843 -0.4136 C.3 1 UNK -0.0426
29 C25 20.0101 -6.9408 -0.8425 C.3 1 UNK -0.0426
30 C26 14.6325 -7.5755 -0.7186 C.3 1 UNK -0.0313
31 O 16.0843 -8.6671 0.8825 O.3 1 UNK -0.3836
32 O1 13.0827 -13.1229 1.5205 O.3 1 UNK -0.5062
33 O2 15.4815 -12.9506 0.5262 O.3 1 UNK -0.8283
34 O3 17.8103 -12.7009 -0.4602 O.2 1 UNK -0.2890
35 O4 20.4202 -12.0492 -2.2296 O.3 1 UNK -0.8242
36 O5 22.1029 -12.3571 -0.3082 O.3 1 UNK -0.8120
37 O6 20.4339 -9.1298 1.3359 O.2 1 UNK -0.2782
38 O7 18.1256 -11.2292 -3.2290 O.3 1 UNK -0.3765
39 H 10.9295 -9.1669 1.8430 H 1 UNK 0.0619
40 H1 11.1084 -11.5601 2.2207 H 1 UNK 0.0654
41 H2 12.7463 -7.9782 0.7566 H 1 UNK 0.0621
42 H3 15.0567 -10.0261 -2.0297 H 1 UNK 0.0381
43 H4 16.7106 -7.9148 -1.7690 H 1 UNK 0.0278
44 H5 16.6971 -9.1357 -3.0683 H 1 UNK 0.0278
45 H6 18.9623 -8.8375 -2.3598 H 1 UNK 0.0396
46 H7 17.8409 -9.2555 0.3257 H 1 UNK 0.0946
47 H8 21.9497 -9.9992 1.7287 H 1 UNK 0.1501
48 H9 23.5382 -12.4609 1.4936 H 1 UNK 0.1040
49 H10 23.5228 -11.3806 2.8699 H 1 UNK 0.1040
50 H11 24.5777 -9.7416 1.4356 H 1 UNK 0.2050
51 H12 25.7336 -12.2159 2.3372 H 1 UNK 0.0815
52 H13 26.1746 -10.5943 2.7599 H 1 UNK 0.0815
53 H14 27.5539 -12.2139 0.9496 H 1 UNK 0.0319
54 H15 27.7552 -10.5067 1.0636 H 1 UNK 0.0319
55 H16 26.5300 -11.9871 -1.0769 H 1 UNK 0.0319
56 H17 26.7193 -10.2766 -1.0026 H 1 UNK 0.0319
57 H18 24.3347 -11.8939 -0.4397 H 1 UNK 0.0815
58 H19 24.4170 -10.1887 -0.7384 H 1 UNK 0.0815
59 H20 19.0367 -7.3645 0.8943 H 1 UNK 0.2035
60 H21 17.4270 -6.7731 -1.4558 H 1 UNK 0.0778
61 H22 17.8291 -5.6567 -0.1731 H 1 UNK 0.0778
62 H23 16.8279 -7.0489 0.1623 H 1 UNK 0.0778
63 H24 19.8400 -7.0448 -1.8938 H 1 UNK 0.0778
64 H25 20.8900 -7.4843 -0.5681 H 1 UNK 0.0778
65 H26 20.1407 -5.9062 -0.6030 H 1 UNK 0.0778
66 H27 14.1905 -6.9963 0.0650 H 1 UNK 0.0261
67 H28 13.9050 -7.7568 -1.4820 H 1 UNK 0.0261
68 H29 15.4601 -7.0399 -1.1347 H 1 UNK 0.0261
69 H30 15.6734 -8.1355 1.5821 H 1 UNK 0.2106
70 H31 12.3793 -13.5735 1.9449 H 1 UNK 0.2922
71 H32 17.2165 -10.9697 -3.4460 H 1 UNK 0.2112
@<TRIPOS>BOND
1 1 2 ar
2 2 3 ar
3 3 6 ar
4 3 32 1
5 1 4 ar
6 4 5 ar
7 5 6 ar
8 6 7 1
9 7 10 2
10 7 33 0
11 5 8 1
12 8 30 1
13 8 31 1
14 8 9 1
15 9 10 1
16 10 11 0
17 11 14 1
18 11 34 2
19 9 12 1
20 12 13 1
21 13 14 1
22 14 15 1
23 14 38 1
24 15 16 2
25 15 35 0
26 16 17 0
27 16 19 2
28 17 18 1
29 17 37 2
30 18 13 1
31 18 27 1
32 19 20 1
33 19 36 0
34 20 21 1
35 21 22 1
36 22 23 1
37 23 24 1
38 24 25 1
39 25 26 1
40 26 22 1
41 27 28 1
42 27 29 1
43 1 39 1
44 2 40 1
45 4 41 1
46 9 42 1
47 12 43 1
48 12 44 1
49 13 45 1
50 18 46 1
51 20 47 1
52 21 48 1
53 21 49 1
54 22 50 1
55 23 51 1
56 23 52 1
57 24 53 1
58 24 54 1
59 25 55 1
60 25 56 1
61 26 57 1
62 26 58 1
63 27 59 1
64 28 60 1
65 28 61 1
66 28 62 1
67 29 63 1
68 29 64 1
69 29 65 1
70 30 66 1
71 30 67 1
72 30 68 1
73 31 69 1
74 32 70 1
75 38 71 1
@<TRIPOS>MOLECULE
FDBD01126
21 22 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 12.6650 -8.8070 0.3296 C.ar 1 UNK 0.2604
2 N 11.6251 -8.3767 1.0613 N.ar 1 UNK -0.2344
3 H 11.3853 -7.4369 1.2300 H 1 UNK 0.3111
4 C1 10.9636 -9.4637 1.5267 C.ar 1 UNK 0.2898
5 H1 10.1187 -9.4485 2.1190 H 1 UNK 0.1624
6 N1 11.5999 -10.5738 1.0823 N.ar 1 UNK -0.0239
7 C2 13.7473 -8.0956 -0.4344 C.ar 1 UNK 0.3075
8 O 13.7821 -6.8763 -0.4533 O.2 1 UNK -0.2628
9 N2 14.6368 -8.8995 -1.0725 N.ar 1 UNK -0.2603
10 C3 15.6952 -8.2589 -1.8366 C.3 1 UNK 0.0197
11 H2 15.2633 -7.6511 -2.6040 H 1 UNK 0.0458
12 H3 16.2844 -7.6468 -1.1861 H 1 UNK 0.0458
13 H4 16.3168 -9.0074 -2.2819 H 1 UNK 0.0458
14 C4 14.5967 -10.2676 -1.0483 C.ar 1 UNK 0.3347
15 O1 15.4387 -10.9109 -1.6562 O.2 1 UNK -0.2462
16 N3 13.6277 -10.9235 -0.3538 N.ar 1 UNK -0.2570
17 C5 13.5904 -12.3747 -0.3193 C.3 1 UNK 0.0201
18 H5 13.4845 -12.7525 -1.3148 H 1 UNK 0.0458
19 H6 14.4989 -12.7448 0.1079 H 1 UNK 0.0458
20 H7 12.7603 -12.6961 0.2744 H 1 UNK 0.0458
21 C6 12.6477 -10.1807 0.3413 C.ar 1 UNK 0.3039
@<TRIPOS>BOND
1 1 21 ar
2 1 7 ar
3 1 2 ar
4 21 16 ar
5 21 6 ar
6 16 14 ar
7 16 17 1
8 14 9 ar
9 14 15 2
10 9 7 ar
11 9 10 1
12 7 8 2
13 2 4 ar
14 4 6 ar
15 2 3 1
16 4 5 1
17 10 13 1
18 10 12 1
19 10 11 1
20 17 20 1
21 17 19 1
22 17 18 1
@<TRIPOS>MOLECULE
FDBD01127
73 75 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 3.6158 0.0651 1.1953 S.O2 1 UNK 0.0609
2 P -0.8715 2.8302 2.2777 P.3 1 UNK -0.0145
3 O -0.2062 2.1771 0.9600 O.3 1 UNK -0.3609
4 O1 -3.3824 0.6756 -1.7224 O.3 1 UNK -0.4447
5 O2 -5.6037 -0.4544 -3.4526 O.3 1 UNK -0.3760
6 O3 4.7070 0.8534 1.7375 O.2 1 UNK -0.1528
7 O4 2.8356 -0.7786 2.0818 O.2 1 UNK -0.1528
8 O5 0.3571 2.8311 3.3290 O.3 1 UNK -0.5770
9 O6 -1.0342 4.3929 1.8946 O.3 1 UNK -0.5770
10 O7 -3.7303 0.8785 0.5388 O.2 1 UNK -0.2265
11 O8 -2.1207 2.1550 2.7632 O.2 1 UNK -0.6377
12 N 2.5542 1.0883 0.2977 N.3 1 UNK -0.1738
13 N1 -1.7211 0.1112 -0.3292 N.am 1 UNK -0.2754
14 N2 5.9155 -3.4630 -3.0376 N.pl3 1 UNK -0.3580
15 C 0.2146 0.8144 1.0226 C.3 1 UNK 0.0948
16 C1 -1.0239 -0.1036 0.9231 C.3 1 UNK 0.0579
17 C2 1.2312 0.5452 -0.0899 C.3 1 UNK 0.0488
18 C3 3.1488 1.9293 -0.7738 C.3 1 UNK 0.0229
19 C4 -0.6926 -1.6027 1.0556 C.3 1 UNK -0.0066
20 C5 2.4016 3.2589 -0.9343 C.3 1 UNK -0.0323
21 C6 -1.8814 -2.4637 1.4030 C.ar 1 UNK -0.0455
22 C7 -4.7019 1.1527 -1.9622 C.3 1 UNK 0.1299
23 C8 4.2969 -0.9808 -0.0611 C.ar 1 UNK 0.1056
24 C9 2.4227 4.0952 0.3459 C.3 1 UNK -0.0615
25 C10 2.9263 4.0730 -2.1178 C.3 1 UNK -0.0615
26 C11 -4.7868 1.7668 -3.3381 C.3 1 UNK 0.0101
27 C12 -3.0118 0.5828 -0.4104 C.2 1 UNK 0.4009
28 C13 -5.6406 -0.0303 -2.0789 C.3 1 UNK 0.0848
29 C14 -4.9225 0.5444 -4.2238 C.3 1 UNK 0.0513
30 C15 -2.2003 -2.7064 2.7391 C.ar 1 UNK -0.0585
31 C16 -2.6624 -3.0170 0.3882 C.ar 1 UNK -0.0585
32 C17 5.4658 -0.6049 -0.7231 C.ar 1 UNK -0.0336
33 C18 3.6654 -2.1808 -0.3878 C.ar 1 UNK -0.0336
34 C19 -3.2997 -3.5024 3.0606 C.ar 1 UNK -0.0615
35 C20 -3.7619 -3.8130 0.7097 C.ar 1 UNK -0.0615
36 C21 6.0032 -1.4292 -1.7116 C.ar 1 UNK -0.0392
37 C22 4.2029 -3.0052 -1.3765 C.ar 1 UNK -0.0392
38 C23 -4.0806 -4.0556 2.0459 C.ar 1 UNK -0.0617
39 C24 5.3718 -2.6294 -2.0382 C.ar 1 UNK 0.0247
40 H -1.2458 -0.0912 -1.1673 H 1 UNK 0.1524
41 H1 6.7406 -3.1978 -3.5047 H 1 UNK 0.1423
42 H2 5.4699 -4.3101 -3.2681 H 1 UNK 0.1423
43 H3 0.6975 0.6084 1.9550 H 1 UNK 0.0631
44 H4 -1.6458 0.1639 1.7517 H 1 UNK 0.0528
45 H5 1.3129 -0.5098 -0.2489 H 1 UNK 0.0470
46 H6 0.9038 1.0210 -0.9906 H 1 UNK 0.0470
47 H7 3.1052 1.3936 -1.6990 H 1 UNK 0.0446
48 H8 4.1608 2.1469 -0.5029 H 1 UNK 0.0446
49 H9 0.0430 -1.7184 1.8240 H 1 UNK 0.0332
50 H10 -0.3424 -1.9288 0.0986 H 1 UNK 0.0332
51 H11 1.3827 3.0027 -1.1370 H 1 UNK 0.0308
52 H12 -4.9432 1.8345 -1.1736 H 1 UNK 0.0758
53 H13 3.4311 4.3685 0.5768 H 1 UNK 0.0233
54 H14 2.0146 3.5228 1.1526 H 1 UNK 0.0233
55 H15 1.8371 4.9794 0.2040 H 1 UNK 0.0233
56 H16 3.9464 4.3431 -1.9406 H 1 UNK 0.0233
57 H17 2.3371 4.9591 -2.2304 H 1 UNK 0.0233
58 H18 2.8625 3.4865 -3.0104 H 1 UNK 0.0233
59 H19 -3.9010 2.3195 -3.5720 H 1 UNK 0.0324
60 H20 -5.5870 2.4686 -3.4476 H 1 UNK 0.0324
61 H21 -5.3148 -0.8238 -1.4393 H 1 UNK 0.0597
62 H22 -6.6343 0.2370 -1.7856 H 1 UNK 0.0597
63 H23 -5.4902 0.7847 -5.0984 H 1 UNK 0.0561
64 H24 -3.9632 0.1940 -4.5430 H 1 UNK 0.0561
65 H25 -1.6227 -2.2969 3.4899 H 1 UNK 0.0620
66 H26 -2.4268 -2.8374 -0.6004 H 1 UNK 0.0620
67 H27 5.9329 0.2830 -0.4815 H 1 UNK 0.0638
68 H28 2.8006 -2.4588 0.1019 H 1 UNK 0.0638
69 H29 -3.5353 -3.6820 4.0492 H 1 UNK 0.0618
70 H30 -4.3396 -4.2224 -0.0411 H 1 UNK 0.0618
71 H31 6.8680 -1.1512 -2.2014 H 1 UNK 0.0636
72 H32 3.7357 -3.8930 -1.6183 H 1 UNK 0.0636
73 H33 -4.8941 -4.6444 2.2837 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 2
2 1 7 2
3 1 12 1
4 1 23 1
5 2 3 1
6 2 8 1
7 2 9 1
8 2 11 2
9 3 15 1
10 4 22 1
11 4 27 1
12 5 28 1
13 5 29 1
14 10 27 2
15 12 17 1
16 12 18 1
17 13 16 1
18 13 27 am
19 14 39 1
20 15 16 1
21 15 17 1
22 16 19 1
23 18 20 1
24 19 21 1
25 20 24 1
26 20 25 1
27 21 30 ar
28 21 31 ar
29 22 26 1
30 22 28 1
31 23 32 ar
32 23 33 ar
33 26 29 1
34 30 34 ar
35 31 35 ar
36 32 36 ar
37 33 37 ar
38 34 38 ar
39 35 38 ar
40 36 39 ar
41 37 39 ar
42 13 40 1
43 14 41 1
44 14 42 1
45 15 43 1
46 16 44 1
47 17 45 1
48 17 46 1
49 18 47 1
50 18 48 1
51 19 49 1
52 19 50 1
53 20 51 1
54 22 52 1
55 24 53 1
56 24 54 1
57 24 55 1
58 25 56 1
59 25 57 1
60 25 58 1
61 26 59 1
62 26 60 1
63 28 61 1
64 28 62 1
65 29 63 1
66 29 64 1
67 30 65 1
68 31 66 1
69 32 67 1
70 33 68 1
71 34 69 1
72 35 70 1
73 36 71 1
74 37 72 1
75 38 73 1
@<TRIPOS>MOLECULE
FDBD01128
38 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P 4.9765 -0.0028 0.4054 P.3 1 UNK -0.0128
2 O 0.4037 0.2008 1.7117 O.2 1 UNK -0.2719
3 O1 3.4161 -0.1193 -0.0065 O.3 1 UNK -0.3481
4 O2 1.4379 0.9927 -2.6933 O.2 1 UNK -0.2521
5 O3 5.5392 1.1731 -0.5529 O.3 1 UNK -0.5770
6 O4 4.9242 0.7049 1.8582 O.3 1 UNK -0.5770
7 O5 5.7567 -1.2835 0.3515 O.2 1 UNK -0.6376
8 N -0.5224 0.3245 -1.6312 N.am 1 UNK -0.2775
9 N1 1.2718 0.7149 -0.3796 N.am 1 UNK -0.1993
10 C -1.0227 0.0517 -0.2862 C.3 1 UNK 0.1637
11 C1 0.2825 0.3256 0.4976 C.2 1 UNK 0.2574
12 C2 -1.4246 -1.4127 -0.0716 C.ar 1 UNK -0.0108
13 C3 -2.1574 1.0387 0.0061 C.ar 1 UNK -0.0108
14 C4 0.8143 0.7142 -1.6775 C.2 1 UNK 0.3117
15 C5 2.6226 1.0528 0.0230 C.3 1 UNK 0.1273
16 C6 -1.8531 -1.8456 1.1854 C.ar 1 UNK -0.0557
17 C7 -3.3511 0.9689 -0.7160 C.ar 1 UNK -0.0557
18 C8 -1.3631 -2.3195 -1.1323 C.ar 1 UNK -0.0557
19 C9 -2.0026 2.0123 0.9954 C.ar 1 UNK -0.0557
20 C10 -2.2182 -3.1777 1.3807 C.ar 1 UNK -0.0614
21 C11 -4.3842 1.8677 -0.4502 C.ar 1 UNK -0.0614
22 C12 -1.7284 -3.6515 -0.9372 C.ar 1 UNK -0.0614
23 C13 -3.0356 2.9112 1.2614 C.ar 1 UNK -0.0614
24 C14 -2.1559 -4.0805 0.3194 C.ar 1 UNK -0.0617
25 C15 -4.2263 2.8388 0.5386 C.ar 1 UNK -0.0617
26 H -1.0823 0.2401 -2.4366 H 1 UNK 0.1519
27 H1 3.0277 1.7780 -0.6514 H 1 UNK 0.0779
28 H2 2.6150 1.4609 1.0121 H 1 UNK 0.0779
29 H3 -1.8997 -1.1785 1.9714 H 1 UNK 0.0621
30 H4 -3.4689 0.2508 -1.4477 H 1 UNK 0.0621
31 H5 -1.0467 -2.0033 -2.0623 H 1 UNK 0.0621
32 H6 -1.1220 2.0668 1.5308 H 1 UNK 0.0621
33 H7 -2.5344 -3.4952 2.3104 H 1 UNK 0.0618
34 H8 -5.2652 1.8142 -0.9850 H 1 UNK 0.0618
35 H9 -1.6824 -4.3195 -1.7225 H 1 UNK 0.0618
36 H10 -2.9188 3.6297 1.9929 H 1 UNK 0.0618
37 H11 -2.4261 -5.0660 0.4638 H 1 UNK 0.0618
38 H12 -4.9906 3.5038 0.7354 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 1
2 1 5 1
3 1 6 1
4 1 7 2
5 2 11 2
6 3 15 1
7 4 14 2
8 8 10 1
9 8 14 am
10 9 11 am
11 9 14 am
12 9 15 1
13 10 11 1
14 10 12 1
15 10 13 1
16 12 16 ar
17 12 18 ar
18 13 17 ar
19 13 19 ar
20 16 20 ar
21 17 21 ar
22 18 22 ar
23 19 23 ar
24 20 24 ar
25 21 25 ar
26 22 24 ar
27 23 25 ar
28 8 26 1
29 15 27 1
30 15 28 1
31 16 29 1
32 17 30 1
33 18 31 1
34 19 32 1
35 20 33 1
36 21 34 1
37 22 35 1
38 23 36 1
39 24 37 1
40 25 38 1
@<TRIPOS>MOLECULE
FDBD01129
128 130 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 5.3579 3.3749 2.2407 O.3 1 UNK -0.3398
2 O1 8.2535 1.0475 2.1864 O.3 1 UNK -0.3428
3 O2 9.4891 0.1968 0.3811 O.3 1 UNK -0.3423
4 O3 4.5011 1.2742 1.4899 O.3 1 UNK -0.3445
5 O4 8.6041 2.3857 -1.2226 O.3 1 UNK -0.3812
6 O5 2.4740 3.0250 -0.7850 O.3 1 UNK -0.3849
7 O6 1.5294 0.4015 -0.5017 O.3 1 UNK -0.4558
8 O7 10.5773 -1.5247 -2.6455 O.3 1 UNK -0.3735
9 O8 12.9444 0.0829 -2.2106 O.3 1 UNK -0.4583
10 O9 9.4698 -5.1619 1.0859 O.3 1 UNK -0.3875
11 O10 5.3883 0.0306 -2.2069 O.2 1 UNK -0.3010
12 O11 13.8937 0.9058 0.2493 O.3 1 UNK -0.4612
13 O12 -0.2509 0.3461 0.8944 O.2 1 UNK -0.2508
14 O13 12.0758 0.4089 1.5044 O.2 1 UNK -0.2507
15 O14 13.2990 2.2234 -2.8536 O.2 1 UNK -0.2512
16 N 7.1456 4.5108 0.0623 N.4 1 UNK 0.2369
17 C 7.0814 3.1075 0.5086 C.3 1 UNK 0.0393
18 C1 6.7223 2.9863 2.0100 C.3 1 UNK 0.1324
19 C2 8.4126 2.4006 0.1945 C.3 1 UNK 0.1507
20 C3 6.9674 1.5596 2.5518 C.3 1 UNK 0.0905
21 C4 8.3479 0.9686 0.7629 C.3 1 UNK 0.1911
22 C5 9.3633 -0.2448 -0.9774 C.3 1 UNK 0.0945
23 C6 2.0982 2.5600 0.5152 C.3 1 UNK 0.1070
24 C7 4.4591 2.6994 1.3470 C.3 1 UNK 0.1631
25 C8 8.3397 -1.4006 -1.0818 C.3 1 UNK -0.0053
26 C9 3.0206 3.2038 1.5682 C.3 1 UNK 0.0306
27 C10 2.2436 1.0214 0.5791 C.3 1 UNK 0.1571
28 C11 3.7361 0.6491 0.4528 C.3 1 UNK 0.0984
29 C12 10.7487 -0.7107 -1.4775 C.3 1 UNK 0.1220
30 C13 8.7931 -2.5620 -0.1766 C.3 1 UNK -0.0422
31 C14 6.8255 1.5577 4.0849 C.3 1 UNK -0.0359
32 C15 8.6434 -3.9415 -0.8559 C.3 1 UNK -0.0138
33 C16 6.9073 -0.9721 -0.7040 C.3 1 UNK 0.0081
34 C17 11.6357 0.5148 -1.8017 C.3 1 UNK 0.1415
35 C18 0.6491 2.9968 0.7997 C.3 1 UNK -0.0323
36 C19 8.0339 5.3275 0.9045 C.3 1 UNK -0.0429
37 C20 5.8099 5.1205 -0.0199 C.3 1 UNK -0.0429
38 C21 3.8973 -0.8782 0.5649 C.3 1 UNK -0.0350
39 C22 9.7187 -4.8985 -0.2986 C.3 1 UNK 0.0762
40 C23 11.7271 1.4692 -0.5897 C.3 1 UNK 0.0845
41 C24 8.7957 -3.8536 -2.3883 C.3 1 UNK -0.0598
42 C25 6.4314 0.1463 -1.5852 C.2 1 UNK 0.1207
43 C26 0.2508 0.1482 -0.2013 C.2 1 UNK 0.3078
44 C27 11.0911 -4.3105 -0.4902 C.2 1 UNK -0.0557
45 C28 11.7696 -2.2640 -2.9276 C.3 1 UNK 0.0371
46 C29 12.5784 0.8710 0.4921 C.2 1 UNK 0.3110
47 C30 -0.5590 -0.4255 -1.3279 C.3 1 UNK 0.0473
48 C31 13.6878 1.0741 -2.7152 C.2 1 UNK 0.3043
49 C32 0.0543 -1.7582 -1.7992 C.3 1 UNK -0.0367
50 C33 11.5985 -3.4285 0.3750 C.2 1 UNK -0.0636
51 C34 14.6634 0.2032 1.2356 C.3 1 UNK 0.1037
52 C35 15.0779 0.6743 -3.1144 C.3 1 UNK 0.0332
53 C36 -0.6156 -2.1941 -3.1151 C.3 1 UNK -0.0622
54 C37 -0.1649 -2.8429 -0.7280 C.3 1 UNK -0.0622
55 C38 14.7398 -1.2983 0.8879 C.3 1 UNK 0.0026
56 C39 12.9056 -2.7896 0.1744 C.2 1 UNK -0.0658
57 C40 13.4240 -1.9852 1.1043 C.2 1 UNK -0.0805
58 C41 16.0970 0.7636 1.2224 C.3 1 UNK -0.0274
59 H 8.6411 3.2968 -1.5535 H 1 UNK 0.2103
60 H1 3.3862 2.7547 -0.9739 H 1 UNK 0.2103
61 H2 8.5823 -5.5397 1.1887 H 1 UNK 0.2102
62 H3 7.5445 4.4907 -0.8763 H 1 UNK 0.2032
63 H4 6.2935 2.6244 -0.0306 H 1 UNK 0.0905
64 H5 7.3699 3.6520 2.5414 H 1 UNK 0.0681
65 H6 9.2384 2.9135 0.6416 H 1 UNK 0.0702
66 H7 6.2328 0.9197 2.1094 H 1 UNK 0.0622
67 H8 7.4873 0.4750 0.3620 H 1 UNK 0.0939
68 H9 9.0109 0.5631 -1.5841 H 1 UNK 0.0627
69 H10 4.7797 2.9257 0.3516 H 1 UNK 0.0911
70 H11 8.3091 -1.7090 -2.1059 H 1 UNK 0.0331
71 H12 2.6912 2.9310 2.5490 H 1 UNK 0.0343
72 H13 2.9914 4.2691 1.4727 H 1 UNK 0.0343
73 H14 1.8439 0.6790 1.5107 H 1 UNK 0.0789
74 H15 4.0911 0.9890 -0.4976 H 1 UNK 0.0632
75 H16 11.2316 -1.2841 -0.7140 H 1 UNK 0.0659
76 H17 8.2004 -2.5531 0.7142 H 1 UNK 0.0272
77 H18 9.8316 -2.4183 0.0373 H 1 UNK 0.0272
78 H19 7.5658 2.2012 4.5124 H 1 UNK 0.0255
79 H20 6.9614 0.5628 4.4544 H 1 UNK 0.0255
80 H21 5.8507 1.9078 4.3533 H 1 UNK 0.0255
81 H22 7.6598 -4.3052 -0.6434 H 1 UNK 0.0326
82 H23 6.8971 -0.6440 0.3144 H 1 UNK 0.0342
83 H24 6.2549 -1.8102 -0.8338 H 1 UNK 0.0342
84 H25 11.1852 1.0548 -2.6082 H 1 UNK 0.0766
85 H26 0.5815 4.0634 0.7483 H 1 UNK 0.0258
86 H27 0.3628 2.6680 1.7768 H 1 UNK 0.0258
87 H28 -0.0038 2.5625 0.0717 H 1 UNK 0.0258
88 H29 7.6429 5.3693 1.8996 H 1 UNK 0.0778
89 H30 8.0948 6.3176 0.5034 H 1 UNK 0.0778
90 H31 9.0100 4.8895 0.9229 H 1 UNK 0.0778
91 H32 5.3716 5.1520 0.9557 H 1 UNK 0.0778
92 H33 5.1913 4.5380 -0.6702 H 1 UNK 0.0778
93 H34 5.8950 6.1152 -0.4050 H 1 UNK 0.0778
94 H35 3.5392 -1.2056 1.5186 H 1 UNK 0.0256
95 H36 4.9309 -1.1361 0.4643 H 1 UNK 0.0256
96 H37 3.3338 -1.3542 -0.2103 H 1 UNK 0.0256
97 H38 9.6726 -5.8234 -0.8347 H 1 UNK 0.0640
98 H39 10.7439 1.6454 -0.2062 H 1 UNK 0.0415
99 H40 12.1710 2.3891 -0.9083 H 1 UNK 0.0415
100 H41 9.7733 -3.4915 -2.6294 H 1 UNK 0.0233
101 H42 8.0601 -3.1837 -2.7820 H 1 UNK 0.0233
102 H43 8.6594 -4.8246 -2.8166 H 1 UNK 0.0233
103 H44 6.9865 1.0126 -1.6649 H 1 UNK 0.1026
104 H45 11.6523 -4.5952 -1.3081 H 1 UNK 0.0598
105 H46 11.6194 -2.8632 -3.8013 H 1 UNK 0.0524
106 H47 12.0019 -2.8969 -2.0967 H 1 UNK 0.0524
107 H48 12.5791 -1.5847 -3.0958 H 1 UNK 0.0524
108 H49 -0.5697 0.2667 -2.1437 H 1 UNK 0.0380
109 H50 -1.5573 -0.6022 -0.9857 H 1 UNK 0.0380
110 H51 1.1043 -1.6263 -1.9571 H 1 UNK 0.0301
111 H52 11.0515 -3.1869 1.2161 H 1 UNK 0.0615
112 H53 14.2016 0.3272 2.1928 H 1 UNK 0.0734
113 H54 15.2208 -0.3671 -2.9144 H 1 UNK 0.0342
114 H55 15.7881 1.2459 -2.5542 H 1 UNK 0.0342
115 H56 15.2160 0.8590 -4.1593 H 1 UNK 0.0342
116 H57 -1.6653 -2.3253 -2.9545 H 1 UNK 0.0232
117 H58 -0.1871 -3.1175 -3.4447 H 1 UNK 0.0232
118 H59 -0.4600 -1.4425 -3.8606 H 1 UNK 0.0232
119 H60 -1.2140 -2.9782 -0.5668 H 1 UNK 0.0232
120 H61 0.3003 -2.5400 0.1867 H 1 UNK 0.0232
121 H62 0.2667 -3.7641 -1.0597 H 1 UNK 0.0232
122 H63 15.4787 -1.7608 1.5084 H 1 UNK 0.0343
123 H64 14.9972 -1.3886 -0.1468 H 1 UNK 0.0343
124 H65 13.4299 -2.9650 -0.6970 H 1 UNK 0.0614
125 H66 12.9112 -1.8332 1.9869 H 1 UNK 0.0573
126 H67 16.5261 0.6227 0.2524 H 1 UNK 0.0265
127 H68 16.6876 0.2496 1.9518 H 1 UNK 0.0265
128 H69 16.0738 1.8080 1.4539 H 1 UNK 0.0265
@<TRIPOS>BOND
1 2 20 1
2 21 2 1
3 24 4 1
4 4 28 1
5 7 43 1
6 8 45 1
7 9 48 1
8 42 11 2
9 46 12 1
10 12 51 1
11 43 13 2
12 46 14 2
13 48 15 2
14 16 36 1
15 16 37 1
16 17 16 1
17 17 18 1
18 19 17 1
19 18 1 1
20 20 18 1
21 19 5 1
22 21 19 1
23 20 31 1
24 3 21 1
25 22 3 1
26 22 25 1
27 29 22 1
28 23 6 1
29 26 23 1
30 23 27 1
31 23 35 1
32 1 24 1
33 24 26 1
34 25 30 1
35 25 33 1
36 27 7 1
37 28 27 1
38 28 38 1
39 29 8 1
40 34 29 1
41 30 32 1
42 32 39 1
43 32 41 1
44 33 42 1
45 34 9 1
46 40 34 1
47 39 10 1
48 39 44 1
49 40 46 1
50 43 47 1
51 44 50 2
52 47 49 1
53 48 52 1
54 49 53 1
55 49 54 1
56 50 56 1
57 51 55 1
58 51 58 1
59 55 57 1
60 56 57 2
61 5 59 1
62 6 60 1
63 10 61 1
64 16 62 1
65 17 63 1
66 18 64 1
67 19 65 1
68 20 66 1
69 21 67 1
70 22 68 1
71 24 69 1
72 25 70 1
73 26 71 1
74 26 72 1
75 27 73 1
76 28 74 1
77 29 75 1
78 30 76 1
79 30 77 1
80 31 78 1
81 31 79 1
82 31 80 1
83 32 81 1
84 33 82 1
85 33 83 1
86 34 84 1
87 35 85 1
88 35 86 1
89 35 87 1
90 36 88 1
91 36 89 1
92 36 90 1
93 37 91 1
94 37 92 1
95 37 93 1
96 38 94 1
97 38 95 1
98 38 96 1
99 39 97 1
100 40 98 1
101 40 99 1
102 41 100 1
103 41 101 1
104 41 102 1
105 42 103 1
106 44 104 1
107 45 105 1
108 45 106 1
109 45 107 1
110 47 108 1
111 47 109 1
112 49 110 1
113 50 111 1
114 51 112 1
115 52 113 1
116 52 114 1
117 52 115 1
118 53 116 1
119 53 117 1
120 53 118 1
121 54 119 1
122 54 120 1
123 54 121 1
124 55 122 1
125 55 123 1
126 56 124 1
127 57 125 1
128 58 126 1
129 58 127 1
130 58 128 1
@<TRIPOS>MOLECULE
FDBD01130
38 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -3.2185 -3.3746 0.2255 Cl 1 UNK -0.0815
2 S -0.9566 2.4331 -0.3939 S.O2 1 UNK 0.0641
3 S1 3.7539 -0.2046 -0.4586 S.3 1 UNK -0.1487
4 S2 -5.2249 -0.8595 -0.0805 S.O2 1 UNK 0.0574
5 F 7.4951 -0.8931 0.6758 F 1 UNK -0.1698
6 F1 5.9151 -2.2852 0.0846 F 1 UNK -0.1698
7 F2 6.6274 -0.7797 -1.3189 F 1 UNK -0.1698
8 O -1.8073 3.3230 0.3716 O.2 1 UNK -0.1527
9 O1 -0.7506 2.6313 -1.8158 O.2 1 UNK -0.1527
10 O2 -5.8009 0.2764 -0.7823 O.2 1 UNK -0.1532
11 O3 -5.5398 -2.2141 -0.5057 O.2 1 UNK -0.1532
12 N 0.5807 2.2706 0.4005 N.3 1 UNK -0.1586
13 N1 0.7022 -0.1523 -0.0420 N.pl3 1 UNK -0.3250
14 N2 -5.5621 -0.7115 1.5867 N.3 1 UNK -0.2035
15 C 1.3742 1.1309 -0.1844 C.3 1 UNK 0.1029
16 C1 -1.5750 0.7864 -0.2200 C.ar 1 UNK 0.1282
17 C2 -0.6784 -0.2883 -0.0946 C.ar 1 UNK 0.0565
18 C3 2.7790 1.0529 0.4051 C.3 1 UNK 0.0273
19 C4 0.5518 2.2921 1.8936 C.3 1 UNK 0.0110
20 C5 -2.9608 0.6081 -0.2137 C.ar 1 UNK -0.0057
21 C6 -1.2382 -1.5683 0.0470 C.ar 1 UNK -0.0186
22 C7 -3.4824 -0.6747 -0.0800 C.ar 1 UNK 0.1252
23 C8 -2.6231 -1.7624 0.0502 C.ar 1 UNK 0.0691
24 C9 5.2975 -0.0284 0.4663 C.3 1 UNK 0.0892
25 C10 6.3417 -1.0082 -0.0164 C.3 1 UNK 0.3988
26 H 1.2501 -0.9582 0.0976 H 1 UNK 0.1477
27 H1 -6.5666 -0.8011 1.7397 H 1 UNK 0.1442
28 H2 -5.2479 0.2008 1.9175 H 1 UNK 0.1442
29 H3 1.4550 1.3424 -1.2302 H 1 UNK 0.0692
30 H4 3.2585 2.0038 0.3017 H 1 UNK 0.0408
31 H5 2.7082 0.7886 1.4395 H 1 UNK 0.0408
32 H6 -0.0285 3.1269 2.2271 H 1 UNK 0.0409
33 H7 1.5502 2.3792 2.2684 H 1 UNK 0.0409
34 H8 0.1130 1.3856 2.2549 H 1 UNK 0.0409
35 H9 -3.5911 1.4199 -0.3073 H 1 UNK 0.0658
36 H10 -0.6140 -2.3835 0.1510 H 1 UNK 0.0652
37 H11 5.1047 -0.2073 1.5035 H 1 UNK 0.0464
38 H12 5.6699 0.9634 0.3160 H 1 UNK 0.0464
@<TRIPOS>BOND
1 1 23 1
2 2 8 2
3 2 9 2
4 2 12 1
5 2 16 1
6 3 18 1
7 3 24 1
8 4 10 2
9 4 11 2
10 4 14 1
11 4 22 1
12 5 25 1
13 6 25 1
14 7 25 1
15 12 15 1
16 12 19 1
17 13 15 1
18 13 17 1
19 15 18 1
20 16 17 ar
21 16 20 ar
22 17 21 ar
23 20 22 ar
24 21 23 ar
25 22 23 ar
26 24 25 1
27 13 26 1
28 14 27 1
29 14 28 1
30 15 29 1
31 18 30 1
32 18 31 1
33 19 32 1
34 19 33 1
35 19 34 1
36 20 35 1
37 21 36 1
38 24 37 1
39 24 38 1
@<TRIPOS>MOLECULE
FDBD01131
30 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.7841 -2.5336 0.0216 Cl 1 UNK -0.0815
2 S 3.3595 0.6208 -0.3827 S.O2 1 UNK 0.0574
3 O -1.4819 2.6229 0.4573 O.2 1 UNK -0.2701
4 O1 4.0995 -0.4646 -1.0194 O.2 1 UNK -0.1532
5 O2 3.1469 1.8811 -1.0858 O.2 1 UNK -0.1532
6 N -2.1396 -1.3896 0.6887 N.pl3 1 UNK -0.3252
7 N1 -2.9567 0.8666 0.6173 N.am 1 UNK -0.2931
8 N2 4.1277 0.9642 1.1166 N.3 1 UNK -0.2035
9 C -3.2742 -0.5358 0.3980 C.3 1 UNK 0.0871
10 C1 -0.8566 -0.9257 0.4362 C.ar 1 UNK 0.0422
11 C2 -3.7495 -0.7698 -1.0323 C.3 1 UNK -0.0208
12 C3 -0.5950 0.4436 0.2767 C.ar 1 UNK 0.0595
13 C4 -1.7014 1.4160 0.4419 C.2 1 UNK 0.2473
14 C5 0.7024 0.9041 0.0238 C.ar 1 UNK -0.0200
15 C6 1.7539 -0.0060 -0.0646 C.ar 1 UNK 0.1241
16 C7 0.2181 -1.8221 0.3634 C.ar 1 UNK -0.0198
17 C8 1.5135 -1.3668 0.1092 C.ar 1 UNK 0.0690
18 C9 -4.9505 0.0948 -1.3661 C.3 1 UNK -0.0621
19 H -2.2780 -2.2901 1.0618 H 1 UNK 0.1478
20 H1 -3.6835 1.4629 0.9097 H 1 UNK 0.1508
21 H2 5.0639 1.3300 0.9430 H 1 UNK 0.1442
22 H3 4.1938 0.1090 1.6685 H 1 UNK 0.1442
23 H4 -4.0659 -0.7903 1.0713 H 1 UNK 0.0706
24 H5 -4.0196 -1.7990 -1.1452 H 1 UNK 0.0296
25 H6 -2.9530 -0.5104 -1.6980 H 1 UNK 0.0296
26 H7 0.8795 1.9136 -0.0967 H 1 UNK 0.0646
27 H8 0.0501 -2.8312 0.4993 H 1 UNK 0.0651
28 H9 -5.7595 -0.1499 -0.7099 H 1 UNK 0.0231
29 H10 -5.2468 -0.0820 -2.3789 H 1 UNK 0.0231
30 H11 -4.6923 1.1261 -1.2449 H 1 UNK 0.0231
@<TRIPOS>BOND
1 1 17 1
2 2 4 2
3 2 5 2
4 2 8 1
5 2 15 1
6 3 13 2
7 6 9 1
8 6 10 1
9 7 9 1
10 7 13 am
11 9 11 1
12 10 12 ar
13 10 16 ar
14 11 18 1
15 12 13 1
16 12 14 ar
17 14 15 ar
18 15 17 ar
19 16 17 ar
20 6 19 1
21 7 20 1
22 8 21 1
23 8 22 1
24 9 23 1
25 11 24 1
26 11 25 1
27 14 26 1
28 16 27 1
29 18 28 1
30 18 29 1
31 18 30 1
@<TRIPOS>MOLECULE
FDBD01132
49 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.8318 0.2162 1.3520 S.3 1 UNK -0.1311
2 S1 -3.6304 0.9342 -0.2773 S.3 1 UNK -0.0287
3 O 0.7253 -3.5768 -1.3341 O.2 1 UNK -0.2731
4 O1 -2.7947 -3.4745 0.0008 O.co2 1 UNK -0.5433
5 O2 4.7254 -1.5133 1.0631 O.2 1 UNK -0.2726
6 O3 -2.3847 -2.1793 -1.8388 O.co2 1 UNK -0.5433
7 O4 6.2764 -0.4824 -0.9692 O.3 1 UNK -0.3779
8 N -0.0465 -2.0545 0.2931 N.am 1 UNK -0.2533
9 N1 2.8736 -1.3413 -0.3266 N.am 1 UNK -0.2993
10 N2 -6.0581 2.0766 -0.7339 N.ar 1 UNK -0.0403
11 N3 -6.0547 0.7110 0.9507 N.ar 1 UNK -0.1918
12 N4 -7.3131 2.0938 -0.2636 N.ar 1 UNK 0.1373
13 N5 -7.3051 1.2564 0.7663 N.ar 1 UNK -0.0027
14 C 0.8833 -1.5898 1.3062 C.3 1 UNK 0.1041
15 C1 1.9940 -2.2231 0.4400 C.3 1 UNK 0.1284
16 C2 0.8269 -2.8186 -0.3981 C.2 1 UNK 0.2438
17 C3 -1.3557 -1.6967 0.2490 C.2 1 UNK 0.0607
18 C4 -1.8281 -0.6524 0.9704 C.2 1 UNK -0.0262
19 C5 -0.9358 0.2654 1.8032 C.3 1 UNK 0.0195
20 C6 -3.2802 -0.2442 1.0380 C.3 1 UNK 0.0293
21 C7 4.1840 -1.0584 0.0576 C.2 1 UNK 0.2468
22 C8 -2.2234 -2.4527 -0.6665 C.2 1 UNK 0.0860
23 C9 4.9012 -0.1329 -0.9152 C.3 1 UNK 0.1558
24 C10 4.7815 1.3144 -0.4993 C.ar 1 UNK -0.0103
25 C11 -5.3471 1.2404 0.0198 C.ar 1 UNK 0.3637
26 C12 3.7139 2.0669 -0.9614 C.ar 1 UNK -0.0557
27 C13 5.7411 1.8616 0.3369 C.ar 1 UNK -0.0557
28 C14 3.6031 3.4032 -0.5773 C.ar 1 UNK -0.0614
29 C15 5.6301 3.1980 0.7211 C.ar 1 UNK -0.0614
30 C16 4.5611 3.9687 0.2640 C.ar 1 UNK -0.0617
31 C17 -5.6953 2.8840 -1.8711 C.3 1 UNK 0.1707
32 H 6.3638 -1.4110 -1.2357 H 1 UNK 0.2109
33 H1 2.5253 -0.9293 -1.1501 H 1 UNK 0.1496
34 H2 -5.7695 0.0652 1.6369 H 1 UNK 0.1972
35 H3 0.8409 -1.8176 2.3508 H 1 UNK 0.0644
36 H4 2.7783 -2.7924 0.8936 H 1 UNK 0.0622
37 H5 -1.2838 1.2699 1.6818 H 1 UNK 0.0423
38 H6 -1.0016 -0.0811 2.8134 H 1 UNK 0.0423
39 H7 -3.9001 -1.1081 0.9180 H 1 UNK 0.0428
40 H8 -3.4811 0.2081 1.9867 H 1 UNK 0.0428
41 H9 4.4431 -0.2468 -1.8754 H 1 UNK 0.0741
42 H10 3.0079 1.6430 -1.5834 H 1 UNK 0.0621
43 H11 6.5298 1.2865 0.6720 H 1 UNK 0.0621
44 H12 2.8123 3.9735 -0.9156 H 1 UNK 0.0618
45 H13 6.3389 3.6165 1.3436 H 1 UNK 0.0618
46 H14 4.4790 4.9574 0.5483 H 1 UNK 0.0618
47 H15 -6.5517 3.4292 -2.2092 H 1 UNK 0.1018
48 H16 -5.3410 2.2522 -2.6586 H 1 UNK 0.1018
49 H17 -4.9239 3.5701 -1.5899 H 1 UNK 0.1018
@<TRIPOS>BOND
1 1 14 1
2 1 19 1
3 2 20 1
4 2 25 1
5 3 16 2
6 4 22 ar
7 5 21 2
8 6 22 ar
9 7 23 1
10 8 14 1
11 8 16 am
12 8 17 1
13 9 15 1
14 9 21 am
15 10 12 ar
16 10 25 ar
17 10 31 1
18 11 13 ar
19 11 25 ar
20 12 13 ar
21 14 15 1
22 15 16 1
23 17 18 2
24 17 22 1
25 18 19 1
26 18 20 1
27 21 23 1
28 23 24 1
29 24 26 ar
30 24 27 ar
31 26 28 ar
32 27 29 ar
33 28 30 ar
34 29 30 ar
35 7 32 1
36 9 33 1
37 11 34 1
38 14 35 1
39 15 36 1
40 19 37 1
41 19 38 1
42 20 39 1
43 20 40 1
44 23 41 1
45 26 42 1
46 27 43 1
47 28 44 1
48 29 45 1
49 30 46 1
50 31 47 1
51 31 48 1
52 31 49 1
@<TRIPOS>MOLECULE
FDBD01133
43 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.2983 -0.8199 2.4620 S.3 1 UNK -0.1311
2 S1 -3.6440 1.0226 0.4262 S.3 1 UNK -0.0925
3 S2 -6.2722 2.5205 0.0825 S.2 1 UNK -0.0445
4 O 1.7680 -1.3572 -1.9157 O.2 1 UNK -0.2731
5 O1 -1.8983 -2.1604 -2.2259 O.co2 1 UNK -0.5433
6 O2 -1.3498 0.0582 -2.3106 O.co2 1 UNK -0.5433
7 O3 4.5964 -0.7927 -0.6621 O.2 1 UNK -0.2687
8 N 0.2743 -1.5216 -0.0985 N.am 1 UNK -0.2533
9 N1 3.0052 -0.6840 1.0243 N.am 1 UNK -0.2964
10 N2 6.0043 1.3817 0.3412 N.ar 1 UNK -0.0687
11 N3 7.1994 0.8867 0.6480 N.ar 1 UNK -0.0562
12 N4 -6.1036 -0.0334 0.2079 N.ar 1 UNK -0.1348
13 N5 7.3584 2.4097 -0.9723 N.ar 1 UNK -0.0662
14 N6 8.0340 1.5229 -0.1648 N.ar 1 UNK -0.0097
15 N7 -7.4503 0.2454 0.0522 N.ar 1 UNK -0.1457
16 C 0.7810 -1.9952 1.1767 C.3 1 UNK 0.1041
17 C1 2.1916 -1.8131 0.5747 C.3 1 UNK 0.1285
18 C2 1.4483 -1.5490 -0.7659 C.2 1 UNK 0.2438
19 C3 -1.0269 -1.2050 -0.3230 C.2 1 UNK 0.0607
20 C4 -1.8978 -1.0266 0.6987 C.2 1 UNK -0.0264
21 C5 -1.4866 -1.0619 2.1690 C.3 1 UNK 0.0195
22 C6 -3.3733 -0.7543 0.5297 C.3 1 UNK 0.0242
23 C7 -1.4319 -1.0009 -1.7218 C.2 1 UNK 0.0860
24 C8 4.1557 -0.2652 0.3557 C.2 1 UNK 0.2819
25 C9 4.8055 0.9207 1.0347 C.3 1 UNK 0.2520
26 C10 -5.4023 1.0651 0.2366 C.ar 1 UNK 0.1588
27 C11 6.0935 2.3017 -0.6365 C.ar 1 UNK 0.3122
28 C12 -7.6751 1.5395 -0.0261 C.ar 1 UNK 0.0999
29 C13 -9.0015 2.1656 -0.1967 C.3 1 UNK -0.0140
30 H 2.7287 -0.1980 1.8346 H 1 UNK 0.1497
31 H1 7.4159 0.2042 1.3237 H 1 UNK 0.2635
32 H2 0.5293 -2.9220 1.6485 H 1 UNK 0.0644
33 H3 2.9458 -2.5574 0.7235 H 1 UNK 0.0622
34 H4 -2.0175 -0.2881 2.6831 H 1 UNK 0.0423
35 H5 -1.7236 -2.0417 2.5277 H 1 UNK 0.0423
36 H6 -3.7223 -1.2216 -0.3673 H 1 UNK 0.0427
37 H7 -3.9085 -1.1497 1.3677 H 1 UNK 0.0427
38 H8 4.0998 1.7243 1.0688 H 1 UNK 0.1158
39 H9 5.0998 0.6095 2.0152 H 1 UNK 0.1158
40 H10 5.3079 2.8286 -1.0490 H 1 UNK 0.1660
41 H11 -8.8922 3.2295 -0.2290 H 1 UNK 0.0298
42 H12 -9.6313 1.8966 0.6254 H 1 UNK 0.0298
43 H13 -9.4421 1.8244 -1.1101 H 1 UNK 0.0298
@<TRIPOS>BOND
1 1 16 1
2 1 21 1
3 2 22 1
4 2 26 1
5 3 26 ar
6 3 28 ar
7 4 18 2
8 5 23 ar
9 6 23 ar
10 7 24 2
11 8 16 1
12 8 18 am
13 8 19 1
14 9 17 1
15 9 24 am
16 10 11 ar
17 10 25 1
18 10 27 ar
19 11 14 ar
20 12 15 ar
21 12 26 ar
22 13 14 ar
23 13 27 ar
24 15 28 ar
25 16 17 1
26 17 18 1
27 19 20 2
28 19 23 1
29 20 21 1
30 20 22 1
31 24 25 1
32 28 29 1
33 9 30 1
34 11 31 1
35 16 32 1
36 17 33 1
37 21 34 1
38 21 35 1
39 22 36 1
40 22 37 1
41 25 38 1
42 25 39 1
43 27 40 1
44 29 41 1
45 29 42 1
46 29 43 1
@<TRIPOS>MOLECULE
FDBD01134
52 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.7335 -0.2496 1.5496 S.3 1 UNK -0.1311
2 S1 -2.9511 0.2877 0.6294 S.3 1 UNK -0.0287
3 S2 -5.7569 1.8437 -1.8938 S.3 1 UNK -0.0182
4 O 1.6141 -3.3139 -1.9445 O.2 1 UNK -0.2731
5 O1 -1.1826 -4.0695 -0.6480 O.co2 1 UNK -0.5433
6 O2 5.6942 -1.3935 0.4365 O.2 1 UNK -0.2726
7 O3 -2.0515 -2.1123 -1.4508 O.co2 1 UNK -0.5433
8 O4 6.8641 0.2507 -1.4414 O.3 1 UNK -0.3779
9 O5 -5.6969 3.3510 -2.5117 O.3 1 UNK -0.7196
10 O6 -4.6354 1.0854 -2.4085 O.2 1 UNK -0.1795
11 O7 -7.1188 1.3584 -1.9861 O.2 1 UNK -0.1795
12 N 0.9304 -2.3060 0.0748 N.am 1 UNK -0.2533
13 N1 3.6671 -1.1293 -0.6640 N.am 1 UNK -0.2993
14 N2 -5.5576 1.2090 0.7400 N.ar 1 UNK -0.0180
15 N3 -5.2091 -0.4950 2.0352 N.ar 1 UNK -0.1917
16 N4 -6.7360 0.9695 1.3322 N.ar 1 UNK 0.1390
17 N5 -6.5167 -0.0740 2.1228 N.ar 1 UNK -0.0027
18 C 1.9405 -1.9782 1.0644 C.3 1 UNK 0.1041
19 C1 2.9794 -2.2608 -0.0429 C.3 1 UNK 0.1284
20 C2 1.7700 -2.7831 -0.8697 C.2 1 UNK 0.2438
21 C3 -0.3999 -2.1053 0.2589 C.2 1 UNK 0.0607
22 C4 -0.8646 -1.3169 1.2572 C.2 1 UNK -0.0262
23 C5 0.0439 -0.5146 2.1861 C.3 1 UNK 0.0195
24 C6 -2.3258 -1.1100 1.5764 C.3 1 UNK 0.0293
25 C7 4.9861 -0.7884 -0.3656 C.2 1 UNK 0.2468
26 C8 -1.3095 -2.7295 -0.7134 C.2 1 UNK 0.0860
27 C9 5.4824 0.4131 -1.1576 C.3 1 UNK 0.1558
28 C10 5.2892 1.7025 -0.3946 C.ar 1 UNK -0.0103
29 C11 -4.6340 0.3123 1.1739 C.ar 1 UNK 0.3655
30 C12 4.1043 2.4251 -0.5348 C.ar 1 UNK -0.0557
31 C13 6.2955 2.1703 0.4507 C.ar 1 UNK -0.0557
32 C14 -5.4224 2.2919 -0.2010 C.3 1 UNK 0.2851
33 C15 3.9256 3.6154 0.1699 C.ar 1 UNK -0.0614
34 C16 6.1167 3.3607 1.1554 C.ar 1 UNK -0.0614
35 C17 4.9317 4.0832 1.0150 C.ar 1 UNK -0.0617
36 H 6.9986 -0.5754 -1.9317 H 1 UNK 0.2109
37 H1 3.1774 -0.5843 -1.3216 H 1 UNK 0.1496
38 H2 -4.7920 -1.2450 2.5177 H 1 UNK 0.1972
39 H3 2.0571 -2.4420 2.0216 H 1 UNK 0.0644
40 H4 3.8647 -2.8216 0.1733 H 1 UNK 0.0622
41 H5 -0.4059 0.4426 2.3486 H 1 UNK 0.0423
42 H6 0.1436 -1.0881 3.0839 H 1 UNK 0.0423
43 H7 -2.8759 -1.9908 1.3187 H 1 UNK 0.0428
44 H8 -2.4394 -0.9134 2.6220 H 1 UNK 0.0428
45 H9 4.9135 0.4680 -2.0622 H 1 UNK 0.0741
46 H10 3.3598 2.0789 -1.1600 H 1 UNK 0.0621
47 H11 7.1721 1.6357 0.5546 H 1 UNK 0.0621
48 H12 -6.1041 3.0670 0.0808 H 1 UNK 0.1311
49 H13 -4.3990 2.6022 -0.1641 H 1 UNK 0.1311
50 H14 3.0490 4.1500 0.0660 H 1 UNK 0.0618
51 H15 6.8611 3.7069 1.7807 H 1 UNK 0.0618
52 H16 4.7995 4.9639 1.5365 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 18 1
2 1 23 1
3 2 24 1
4 2 29 1
5 3 9 1
6 3 10 2
7 3 11 2
8 3 32 1
9 4 20 2
10 5 26 ar
11 6 25 2
12 7 26 ar
13 8 27 1
14 12 18 1
15 12 20 am
16 12 21 1
17 13 19 1
18 13 25 am
19 14 16 ar
20 14 29 ar
21 14 32 1
22 15 17 ar
23 15 29 ar
24 16 17 ar
25 18 19 1
26 19 20 1
27 21 22 2
28 21 26 1
29 22 23 1
30 22 24 1
31 25 27 1
32 27 28 1
33 28 30 ar
34 28 31 ar
35 30 33 ar
36 31 34 ar
37 33 35 ar
38 34 35 ar
39 8 36 1
40 13 37 1
41 15 38 1
42 18 39 1
43 19 40 1
44 23 41 1
45 23 42 1
46 24 43 1
47 24 44 1
48 27 45 1
49 30 46 1
50 31 47 1
51 32 48 1
52 32 49 1
53 33 50 1
54 34 51 1
55 35 52 1
@<TRIPOS>MOLECULE
FDBD01135
71 75 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.0542 0.5637 -1.4913 S.3 1 UNK -0.1311
2 S1 6.4155 0.3910 0.5167 S.3 1 UNK -0.0287
3 O 1.4319 -3.5585 0.5662 O.2 1 UNK -0.2731
4 O1 -2.0385 -0.6201 -1.7335 O.2 1 UNK -0.2734
5 O2 4.4530 -3.9928 -0.3044 O.co2 1 UNK -0.5433
6 O3 5.1039 -2.5278 1.3265 O.co2 1 UNK -0.5433
7 O4 -3.7100 -1.4233 1.7555 O.2 1 UNK -0.2522
8 O5 -5.9452 1.1412 -0.7440 O.2 1 UNK -0.2645
9 O6 -8.5284 1.2338 -0.3233 O.2 1 UNK -0.2649
10 O7 -0.5843 5.9124 -0.3439 O.3 1 UNK -0.5068
11 N 2.5334 -1.9396 -0.7478 N.am 1 UNK -0.2533
12 N1 -0.3166 -0.9096 -0.2081 N.am 1 UNK -0.2999
13 N2 -3.6033 0.3728 0.3222 N.am 1 UNK -0.2836
14 N3 -5.7032 -0.5998 0.8341 N.am 1 UNK -0.2167
15 N4 -8.4916 -0.9634 0.4615 N.am 1 UNK -0.2925
16 N5 8.9729 1.0989 1.2998 N.ar 1 UNK -0.0403
17 N6 8.9354 0.0100 -0.5751 N.ar 1 UNK -0.1918
18 N7 10.2551 1.0058 0.9207 N.ar 1 UNK 0.1373
19 N8 10.2259 0.3386 -0.2265 N.ar 1 UNK -0.0027
20 C 1.7630 -1.2034 -1.7334 C.3 1 UNK 0.1041
21 C1 0.5085 -1.7921 -1.0514 C.3 1 UNK 0.1284
22 C2 1.5113 -2.6645 -0.2435 C.2 1 UNK 0.2438
23 C3 3.8695 -1.7825 -0.5632 C.2 1 UNK 0.0607
24 C4 4.5347 -0.7217 -1.0793 C.2 1 UNK -0.0262
25 C5 3.8452 0.4261 -1.8135 C.3 1 UNK 0.0195
26 C6 -1.5357 -0.3956 -0.6341 C.2 1 UNK 0.2386
27 C7 6.0282 -0.5194 -0.9875 C.3 1 UNK 0.0293
28 C8 -2.1690 0.5281 0.3985 C.3 1 UNK 0.1261
29 C9 4.5488 -2.7805 0.2763 C.2 1 UNK 0.0860
30 C10 -1.7461 1.9650 0.2009 C.ar 1 UNK -0.0181
31 C11 -4.2877 -0.6151 1.0226 C.2 1 UNK 0.3098
32 C12 -6.4758 -1.5191 1.6668 C.3 1 UNK 0.0401
33 C13 -7.6551 -2.0656 0.8929 C.3 1 UNK 0.0314
34 C14 -2.0029 2.6067 -1.0107 C.ar 1 UNK -0.0529
35 C15 -1.0990 2.6499 1.2295 C.ar 1 UNK -0.0529
36 C16 -6.4168 0.2975 0.0113 C.2 1 UNK 0.3091
37 C17 -7.9266 0.2308 0.0437 C.2 1 UNK 0.3022
38 C18 8.1767 0.4896 0.3833 C.ar 1 UNK 0.3637
39 C19 -9.9270 -1.1829 0.4004 C.3 1 UNK 0.0123
40 C20 -1.6126 3.9332 -1.1938 C.ar 1 UNK -0.0199
41 C21 -0.7088 3.9765 1.0464 C.ar 1 UNK -0.0199
42 C22 -0.9656 4.6181 -0.1653 C.ar 1 UNK 0.1169
43 C23 -10.3402 -1.7862 -0.9260 C.3 1 UNK -0.0493
44 C24 8.6227 1.7740 2.5239 C.3 1 UNK 0.1707
45 H -0.7567 6.3436 -1.1577 H 1 UNK 0.2921
46 H1 0.0079 -0.6751 0.6913 H 1 UNK 0.1496
47 H2 -4.1163 0.9902 -0.2477 H 1 UNK 0.1513
48 H3 8.6424 -0.4820 -1.3759 H 1 UNK 0.1972
49 H4 1.8649 -1.2791 -2.7958 H 1 UNK 0.0644
50 H5 -0.3017 -2.1708 -1.6388 H 1 UNK 0.0622
51 H6 4.3100 1.3419 -1.5133 H 1 UNK 0.0423
52 H7 3.9516 0.2258 -2.8592 H 1 UNK 0.0423
53 H8 6.5168 -1.4710 -0.9649 H 1 UNK 0.0428
54 H9 6.3674 0.0340 -1.8382 H 1 UNK 0.0428
55 H10 -1.8313 0.2586 1.3774 H 1 UNK 0.0646
56 H11 -6.8318 -0.9980 2.5308 H 1 UNK 0.0485
57 H12 -5.8467 -2.3327 1.9620 H 1 UNK 0.0485
58 H13 -7.3038 -2.6047 0.0380 H 1 UNK 0.0480
59 H14 -8.2214 -2.7249 1.5171 H 1 UNK 0.0480
60 H15 -2.4817 2.1000 -1.7716 H 1 UNK 0.0622
61 H16 -0.9090 2.1751 2.1259 H 1 UNK 0.0622
62 H17 -10.4278 -0.2458 0.5272 H 1 UNK 0.0462
63 H18 -10.1955 -1.8666 1.1784 H 1 UNK 0.0462
64 H19 -1.8025 4.4079 -2.0902 H 1 UNK 0.0654
65 H20 -0.2301 4.4833 1.8074 H 1 UNK 0.0654
66 H21 -10.0799 -1.1166 -1.7189 H 1 UNK 0.0245
67 H22 -11.3977 -1.9494 -0.9296 H 1 UNK 0.0245
68 H23 -9.8349 -2.7189 -1.0665 H 1 UNK 0.0245
69 H24 9.5109 2.1360 2.9982 H 1 UNK 0.1018
70 H25 8.1225 1.0904 3.1777 H 1 UNK 0.1018
71 H26 7.9747 2.5968 2.3047 H 1 UNK 0.1018
@<TRIPOS>BOND
1 1 20 1
2 1 25 1
3 2 27 1
4 2 38 1
5 3 22 2
6 4 26 2
7 5 29 ar
8 6 29 ar
9 7 31 2
10 8 36 2
11 9 37 2
12 10 42 1
13 11 20 1
14 11 22 am
15 11 23 1
16 12 21 1
17 12 26 am
18 13 28 1
19 13 31 am
20 14 31 am
21 14 32 1
22 14 36 am
23 15 33 1
24 15 37 am
25 15 39 1
26 16 18 ar
27 16 38 ar
28 16 44 1
29 17 19 ar
30 17 38 ar
31 18 19 ar
32 20 21 1
33 21 22 1
34 23 24 2
35 23 29 1
36 24 25 1
37 24 27 1
38 26 28 1
39 28 30 1
40 30 34 ar
41 30 35 ar
42 32 33 1
43 34 40 ar
44 35 41 ar
45 36 37 1
46 39 43 1
47 40 42 ar
48 41 42 ar
49 10 45 1
50 12 46 1
51 13 47 1
52 17 48 1
53 20 49 1
54 21 50 1
55 25 51 1
56 25 52 1
57 27 53 1
58 27 54 1
59 28 55 1
60 32 56 1
61 32 57 1
62 33 58 1
63 33 59 1
64 34 60 1
65 35 61 1
66 39 62 1
67 39 63 1
68 40 64 1
69 41 65 1
70 43 66 1
71 43 67 1
72 43 68 1
73 44 69 1
74 44 70 1
75 44 71 1
@<TRIPOS>MOLECULE
FDBD01136
52 55 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 10.2776 -4.9267 1.3173 C.2 1 UNK -0.0262
2 C1 10.5290 -3.7165 0.4493 C.3 1 UNK 0.0196
3 S 9.0309 -3.2039 -0.4481 S.3 1 UNK -0.1285
4 C2 9.3445 -5.8582 1.0544 C.2 1 UNK 0.0608
5 N 8.6007 -5.7635 -0.0733 N.am 1 UNK -0.2484
6 C3 8.8974 -4.8575 -1.1536 C.3 1 UNK 0.1320
7 C4 7.5271 -5.3830 -1.7090 C.3 1 UNK 0.2425
8 C5 7.4864 -6.3195 -0.5308 C.2 1 UNK 0.2745
9 C6 9.0833 -6.9872 1.9751 C.2 1 UNK 0.0860
10 O 8.4841 -8.0051 1.5388 O.co2 1 UNK -0.5433
11 O1 9.4607 -6.9237 3.1759 O.co2 1 UNK -0.5433
12 O2 6.7093 -7.1848 -0.1625 O.2 1 UNK -0.2701
13 N1 6.4731 -4.3853 -1.6442 N.am 1 UNK -0.2764
14 O3 7.6188 -6.0801 -2.9576 O.3 1 UNK -0.3492
15 C7 7.8716 -5.1559 -4.0210 C.3 1 UNK 0.0396
16 C8 5.1908 -4.7609 -1.8127 C.2 1 UNK 0.2392
17 C9 4.1795 -3.6531 -1.7077 C.3 1 UNK 0.1367
18 O4 4.8454 -5.9108 -2.0345 O.2 1 UNK -0.2736
19 S1 4.1818 -3.0882 0.0319 S.3 1 UNK -0.0936
20 C10 2.5460 -3.7514 -0.1088 C.2 1 UNK 0.0576
21 S2 2.4721 -4.3115 -1.7872 S.3 1 UNK -0.0936
22 C11 1.5897 -3.8128 0.8319 C.2 1 UNK 0.0785
23 C12 1.8282 -3.2778 2.1945 C.2 1 UNK 0.0782
24 C13 0.2689 -4.4169 0.5312 C.2 1 UNK 0.2448
25 N2 0.0676 -5.0964 -0.6116 N.am 1 UNK -0.3253
26 O5 -0.6455 -4.2969 1.3301 O.2 1 UNK -0.2703
27 O6 2.8776 -2.6277 2.4477 O.co2 1 UNK -0.5444
28 O7 0.9716 -3.4796 3.0967 O.co2 1 UNK -0.5444
29 C14 11.1620 -5.0042 2.5307 C.3 1 UNK 0.0293
30 S3 12.4748 -6.2242 2.2186 S.3 1 UNK -0.0287
31 C15 13.0632 -5.5396 0.6964 C.ar 1 UNK 0.3637
32 N3 13.9468 -4.5329 0.5868 N.ar 1 UNK -0.1918
33 N4 14.0821 -4.3118 -0.7199 N.ar 1 UNK -0.0027
34 N5 13.3128 -5.1547 -1.4091 N.ar 1 UNK 0.1373
35 N6 12.6801 -5.9262 -0.5308 N.ar 1 UNK -0.0403
36 C16 11.7572 -6.9810 -0.8421 C.3 1 UNK 0.1707
37 H 11.2940 -3.9526 -0.2606 H 1 UNK 0.0423
38 H1 10.8286 -2.9089 1.0841 H 1 UNK 0.0423
39 H2 9.7392 -4.8186 -1.8129 H 1 UNK 0.0672
40 H3 6.6948 -3.4406 -1.4782 H 1 UNK 0.1520
41 H4 7.9380 -5.6874 -4.9473 H 1 UNK 0.0524
42 H5 8.7928 -4.6437 -3.8369 H 1 UNK 0.0524
43 H6 7.0730 -4.4457 -4.0737 H 1 UNK 0.0524
44 H7 4.4141 -2.9382 -2.4685 H 1 UNK 0.0629
45 H8 0.8013 -5.1968 -1.2603 H 1 UNK 0.1453
46 H9 -0.8135 -5.4935 -0.7995 H 1 UNK 0.1453
47 H10 10.5839 -5.3064 3.3789 H 1 UNK 0.0428
48 H11 11.5946 -4.0457 2.7284 H 1 UNK 0.0428
49 H12 14.4001 -4.0575 1.3201 H 1 UNK 0.1972
50 H13 11.6482 -7.0578 -1.9038 H 1 UNK 0.1018
51 H14 10.8067 -6.7651 -0.4006 H 1 UNK 0.1018
52 H15 12.1289 -7.9062 -0.4539 H 1 UNK 0.1018
@<TRIPOS>BOND
1 1 2 1
2 1 4 2
3 1 29 1
4 2 3 1
5 3 6 1
6 4 9 1
7 4 5 1
8 5 6 1
9 6 7 1
10 7 8 1
11 7 13 1
12 7 14 1
13 8 5 am
14 8 12 2
15 9 10 ar
16 9 11 ar
17 13 16 am
18 14 15 1
19 16 17 1
20 16 18 2
21 17 19 1
22 19 20 1
23 20 21 1
24 20 22 2
25 21 17 1
26 22 23 1
27 22 24 1
28 23 27 ar
29 23 28 ar
30 24 25 am
31 24 26 2
32 29 30 1
33 30 31 1
34 31 32 ar
35 32 33 ar
36 33 34 ar
37 34 35 ar
38 35 31 ar
39 35 36 1
40 2 37 1
41 2 38 1
42 6 39 1
43 13 40 1
44 15 41 1
45 15 42 1
46 15 43 1
47 17 44 1
48 25 45 1
49 25 46 1
50 29 47 1
51 29 48 1
52 32 49 1
53 36 50 1
54 36 51 1
55 36 52 1
@<TRIPOS>MOLECULE
FDBD01137
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.5586 0.8986 -2.0988 S.3 1 UNK -0.1284
2 S1 6.0436 -1.5788 -0.4902 S.2 1 UNK -0.1011
3 O 1.3241 3.3320 0.4702 O.3 1 UNK -0.3492
4 O1 0.9713 0.7594 2.2896 O.2 1 UNK -0.2701
5 O2 -4.8654 -0.3485 -0.7008 O.3 1 UNK -0.4460
6 O3 -2.0761 0.1273 2.9040 O.co2 1 UNK -0.5433
7 O4 3.5679 1.1153 0.9287 O.2 1 UNK -0.2754
8 O5 -1.7889 -1.9676 2.0326 O.co2 1 UNK -0.5433
9 O6 -6.2321 -2.1827 -0.4408 O.2 1 UNK -0.2267
10 N -0.6238 0.8095 0.5539 N.am 1 UNK -0.2483
11 N1 2.0028 1.3479 -0.7677 N.am 1 UNK -0.2777
12 N2 -7.0943 -0.1389 -1.0458 N.am 1 UNK -0.2950
13 C 0.9670 2.0023 0.0430 C.3 1 UNK 0.2424
14 C1 -0.4526 1.7713 -0.5197 C.3 1 UNK 0.1320
15 C2 0.5039 1.1137 1.2326 C.2 1 UNK 0.2745
16 C3 -1.6782 -0.0412 0.6443 C.2 1 UNK 0.0632
17 C4 -2.5005 -0.2626 -0.4089 C.2 1 UNK 0.0004
18 C5 -2.2661 0.3298 -1.7968 C.3 1 UNK 0.0220
19 C6 -3.7371 -1.1278 -0.3645 C.3 1 UNK 0.1180
20 C7 3.2287 0.9577 -0.2430 C.2 1 UNK 0.2203
21 C8 -1.8484 -0.7600 1.9156 C.2 1 UNK 0.0860
22 C9 1.3280 4.3199 -0.5493 C.3 1 UNK 0.0396
23 C10 4.1325 0.2877 -1.2584 C.3 1 UNK 0.0554
24 C11 4.4254 -1.1154 -0.8049 C.ar 1 UNK -0.0015
25 C12 3.5405 -2.1493 -0.5909 C.ar 1 UNK -0.0511
26 C13 -6.0766 -0.9953 -0.7055 C.2 1 UNK 0.3980
27 C14 4.1998 -3.3375 -0.1627 C.ar 1 UNK -0.0545
28 C15 5.5633 -3.1667 -0.0658 C.ar 1 UNK -0.0241
29 H 1.8211 1.1792 -1.7205 H 1 UNK 0.1520
30 H1 -6.8973 0.8046 -1.2464 H 1 UNK 0.1482
31 H2 -8.0210 -0.4683 -1.0892 H 1 UNK 0.1482
32 H3 -1.0815 2.6147 -0.7147 H 1 UNK 0.0672
33 H4 -2.5024 -0.4188 -2.5239 H 1 UNK 0.0424
34 H5 -2.8919 1.1948 -1.8679 H 1 UNK 0.0424
35 H6 -3.6364 -1.9311 -1.0641 H 1 UNK 0.0747
36 H7 -3.8590 -1.5278 0.6204 H 1 UNK 0.0747
37 H8 1.6044 5.2645 -0.1295 H 1 UNK 0.0524
38 H9 0.3508 4.3928 -0.9790 H 1 UNK 0.0524
39 H10 2.0317 4.0470 -1.3077 H 1 UNK 0.0524
40 H11 5.0476 0.8361 -1.3408 H 1 UNK 0.0412
41 H12 3.6487 0.2649 -2.2125 H 1 UNK 0.0412
42 H13 2.5202 -2.0722 -0.7250 H 1 UNK 0.0626
43 H14 3.7130 -4.2223 0.0499 H 1 UNK 0.0623
44 H15 6.2181 -3.9083 0.2279 H 1 UNK 0.0693
@<TRIPOS>BOND
1 1 14 1
2 1 18 1
3 2 24 ar
4 2 28 ar
5 3 13 1
6 3 22 1
7 4 15 2
8 5 19 1
9 5 26 1
10 6 21 ar
11 7 20 2
12 8 21 ar
13 9 26 2
14 10 14 1
15 10 15 am
16 10 16 1
17 11 13 1
18 11 20 am
19 12 26 am
20 13 14 1
21 13 15 1
22 16 17 2
23 16 21 1
24 17 18 1
25 17 19 1
26 20 23 1
27 23 24 1
28 24 25 ar
29 25 27 ar
30 27 28 ar
31 11 29 1
32 12 30 1
33 12 31 1
34 14 32 1
35 18 33 1
36 18 34 1
37 19 35 1
38 19 36 1
39 22 37 1
40 22 38 1
41 22 39 1
42 23 40 1
43 23 41 1
44 25 42 1
45 27 43 1
46 28 44 1
@<TRIPOS>MOLECULE
FDBD01138
37 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.7741 0.9202 -2.4039 S.3 1 UNK -0.1314
2 S1 2.6883 -3.2925 0.2094 S.2 1 UNK -0.0604
3 O -1.8411 0.2049 2.2164 O.2 1 UNK -0.2731
4 O1 -4.3473 -0.7261 1.8291 O.co2 1 UNK -0.5433
5 O2 1.1798 1.3029 2.0555 O.2 1 UNK -0.2683
6 O3 -4.6872 -2.4433 0.3576 O.co2 1 UNK -0.5433
7 O4 2.9629 2.8175 0.0112 O.2 1 UNK -0.3964
8 N -2.7221 0.4553 0.0477 N.am 1 UNK -0.2536
9 N1 0.2215 1.2688 -0.0872 N.am 1 UNK -0.2963
10 N2 3.3996 1.4984 -0.1739 N.2 1 UNK -0.0779
11 N3 4.0198 -1.1715 -0.4317 N.ar 1 UNK -0.2233
12 N4 5.0966 -3.2200 -0.9160 N.pl3 1 UNK -0.3375
13 C -2.2538 1.5572 -0.7763 C.3 1 UNK 0.1041
14 C1 -1.1237 1.7214 0.2651 C.3 1 UNK 0.1286
15 C2 -1.9258 0.6862 1.1111 C.2 1 UNK 0.2438
16 C3 -3.6823 -0.4087 -0.3503 C.2 1 UNK 0.0567
17 C4 -3.4400 0.2620 -2.7834 C.3 1 UNK 0.0157
18 C5 -4.0605 -0.5017 -1.6373 C.2 1 UNK -0.0509
19 C6 1.2265 1.1097 0.8513 C.2 1 UNK 0.2684
20 C7 -4.2926 -1.3205 0.6185 C.2 1 UNK 0.0857
21 C8 2.5246 0.6368 0.2497 C.2 1 UNK 0.1897
22 C9 2.8294 -0.7918 0.1205 C.ar 1 UNK 0.1067
23 C10 1.9716 -1.7678 0.5298 C.ar 1 UNK 0.0067
24 C11 4.0577 -2.4855 -0.4374 C.ar 1 UNK 0.1562
25 C12 3.9722 3.6883 -0.4755 C.3 1 UNK 0.1072
26 H 0.4205 1.0691 -1.0305 H 1 UNK 0.1499
27 H1 5.0579 -4.2034 -0.8889 H 1 UNK 0.1442
28 H2 5.8877 -2.7686 -1.2897 H 1 UNK 0.1442
29 H3 -2.8276 2.4118 -1.0682 H 1 UNK 0.0644
30 H4 -0.8302 2.6942 0.6004 H 1 UNK 0.0622
31 H5 -3.3615 -0.3943 -3.6248 H 1 UNK 0.0420
32 H6 -4.0729 1.1016 -2.9820 H 1 UNK 0.0420
33 H7 -4.8358 -1.1456 -1.8596 H 1 UNK 0.0599
34 H8 1.0461 -1.6153 0.9603 H 1 UNK 0.0716
35 H9 3.6608 4.7036 -0.3446 H 1 UNK 0.0687
36 H10 4.1373 3.4971 -1.5152 H 1 UNK 0.0687
37 H11 4.8795 3.5208 0.0664 H 1 UNK 0.0687
@<TRIPOS>BOND
1 1 13 1
2 1 17 1
3 2 23 ar
4 2 24 ar
5 3 15 2
6 4 20 ar
7 5 19 2
8 6 20 ar
9 7 10 1
10 7 25 1
11 8 13 1
12 8 15 am
13 8 16 1
14 9 14 1
15 9 19 am
16 10 21 2
17 11 22 ar
18 11 24 ar
19 12 24 1
20 13 14 1
21 14 15 1
22 16 18 2
23 16 20 1
24 17 18 1
25 19 21 1
26 21 22 1
27 22 23 ar
28 9 26 1
29 12 27 1
30 12 28 1
31 13 29 1
32 14 30 1
33 17 31 1
34 17 32 1
35 18 33 1
36 23 34 1
37 25 35 1
38 25 36 1
39 25 37 1
@<TRIPOS>MOLECULE
FDBD01139
43 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.4109 -1.2939 0.9573 S.3 1 UNK -0.1312
2 O 2.3503 2.5613 -0.7717 O.2 1 UNK -0.2731
3 O1 -2.1468 2.0647 1.5674 O.2 1 UNK -0.2692
4 O2 4.0766 -0.0757 -2.0592 O.co2 1 UNK -0.5433
5 O3 5.4210 0.4950 -0.2994 O.co2 1 UNK -0.5433
6 N 2.2828 0.4886 0.3508 N.am 1 UNK -0.2534
7 N1 -0.6154 1.4166 -0.0490 N.am 1 UNK -0.2968
8 N2 -4.0539 2.4345 -0.3384 N.4 1 UNK 0.2305
9 C 1.2409 0.2660 1.3367 C.3 1 UNK 0.1041
10 C1 0.5787 1.5477 0.7852 C.3 1 UNK 0.1285
11 C2 1.8910 1.7236 -0.0310 C.2 1 UNK 0.2438
12 C3 3.2549 -0.4146 0.0629 C.2 1 UNK 0.0596
13 C4 1.9320 -2.2813 1.1616 C.3 1 UNK 0.0184
14 C5 3.1599 -1.7062 0.4590 C.2 1 UNK -0.0396
15 C6 -1.8998 1.6910 0.4212 C.2 1 UNK 0.2662
16 C7 -2.9848 1.4828 -0.6266 C.3 1 UNK 0.0752
17 C8 4.2324 -2.7482 0.2495 C.3 1 UNK -0.0409
18 C9 4.3832 0.0571 -0.7537 C.2 1 UNK 0.0859
19 C10 -3.4498 0.0663 -0.5540 C.2 1 UNK -0.0131
20 C11 -4.0102 -0.3810 0.7753 C.3 1 UNK -0.0078
21 C12 -3.3741 -0.7628 -1.6103 C.2 1 UNK -0.0750
22 C13 -3.8295 -2.1933 -1.5798 C.3 1 UNK -0.0161
23 C14 -4.4656 -1.8111 0.8030 C.2 1 UNK -0.0834
24 C15 -4.3844 -2.6271 -0.2565 C.2 1 UNK -0.0839
25 H -0.5082 1.1221 -0.9823 H 1 UNK 0.1497
26 H1 -3.6888 3.3849 -0.4001 H 1 UNK 0.2005
27 H2 -4.4126 2.2684 0.6019 H 1 UNK 0.2005
28 H3 -4.8072 2.3150 -1.0157 H 1 UNK 0.2005
29 H4 1.3851 0.1643 2.3921 H 1 UNK 0.0644
30 H5 0.1668 2.2762 1.4519 H 1 UNK 0.0622
31 H6 1.7503 -3.2600 0.7692 H 1 UNK 0.0423
32 H7 2.1542 -2.2846 2.2083 H 1 UNK 0.0423
33 H8 -2.6319 1.6538 -1.6221 H 1 UNK 0.0999
34 H9 5.0708 -2.3028 -0.2440 H 1 UNK 0.0275
35 H10 3.8447 -3.5429 -0.3530 H 1 UNK 0.0275
36 H11 4.5417 -3.1372 1.1971 H 1 UNK 0.0275
37 H12 -4.8470 0.2420 1.0131 H 1 UNK 0.0354
38 H13 -3.2153 -0.2983 1.4868 H 1 UNK 0.0354
39 H14 -2.9811 -0.3953 -2.4909 H 1 UNK 0.0577
40 H15 -2.9933 -2.8180 -1.8154 H 1 UNK 0.0350
41 H16 -4.6226 -2.2816 -2.2926 H 1 UNK 0.0350
42 H17 -4.8604 -2.1838 1.6807 H 1 UNK 0.0572
43 H18 -4.7190 -3.5983 -0.1571 H 1 UNK 0.0572
@<TRIPOS>BOND
1 1 9 1
2 1 13 1
3 2 11 2
4 3 15 2
5 4 18 ar
6 5 18 ar
7 6 9 1
8 6 11 am
9 6 12 1
10 7 10 1
11 7 15 am
12 8 16 1
13 9 10 1
14 10 11 1
15 12 14 2
16 12 18 1
17 13 14 1
18 14 17 1
19 15 16 1
20 16 19 1
21 19 20 1
22 19 21 2
23 20 23 1
24 21 22 1
25 22 24 1
26 23 24 2
27 7 25 1
28 8 26 1
29 8 27 1
30 8 28 1
31 9 29 1
32 10 30 1
33 13 31 1
34 13 32 1
35 16 33 1
36 17 34 1
37 17 35 1
38 17 36 1
39 20 37 1
40 20 38 1
41 21 39 1
42 22 40 1
43 22 41 1
44 23 42 1
45 24 43 1
@<TRIPOS>MOLECULE
FDBD01140
96 102 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.1663 -0.6318 -1.1234 O.3 1 UNK -0.4517
2 O1 2.4971 2.4655 -0.9128 O.3 1 UNK -0.4487
3 O2 -4.0029 -2.5944 -1.5423 O.3 1 UNK -0.4885
4 O3 -6.4263 -2.5311 -0.2436 O.3 1 UNK -0.4913
5 O4 3.3333 3.1922 1.5908 O.3 1 UNK -0.4914
6 O5 2.1175 1.9081 -3.6127 O.3 1 UNK -0.4914
7 N -2.7403 2.1157 2.3451 N.4 1 UNK 0.2450
8 N1 5.2910 -2.8379 0.4558 N.4 1 UNK 0.2449
9 C -2.4927 1.4521 0.9371 C.3 1 UNK 0.0143
10 C1 3.9576 -2.2107 -0.1024 C.3 1 UNK 0.0107
11 C2 -4.1863 2.5949 2.4165 C.3 1 UNK -0.0259
12 C3 5.3364 -2.6844 1.9792 C.3 1 UNK -0.0259
13 C4 -3.5432 0.3895 0.5979 C.ar 1 UNK 0.0499
14 C5 -5.1610 1.4337 2.2810 C.3 1 UNK 0.0135
15 C6 3.7860 -0.7697 0.3559 C.ar 1 UNK 0.0076
16 C7 -2.4057 2.5044 -0.2067 C.3 1 UNK 0.0202
17 C8 -4.8057 0.4158 1.2272 C.ar 1 UNK -0.0266
18 C9 5.1854 -1.2332 2.4294 C.3 1 UNK 0.0133
19 C10 -2.4334 1.0883 3.4572 C.3 1 UNK -0.0409
20 C11 -1.8102 3.3014 2.6338 C.3 1 UNK -0.0409
21 C12 2.7386 -3.1112 0.2709 C.3 1 UNK 0.0200
22 C13 4.2951 -0.3491 1.5947 C.ar 1 UNK -0.0302
23 C14 5.4090 -4.3271 0.1076 C.3 1 UNK -0.0409
24 C15 6.5048 -2.1518 -0.1961 C.3 1 UNK -0.0409
25 C16 -3.2967 -0.6304 -0.3445 C.ar 1 UNK 0.1822
26 C17 -1.1865 2.3288 -1.0951 C.ar 1 UNK -0.0380
27 C18 3.1550 0.1697 -0.4821 C.ar 1 UNK -0.0069
28 C19 -5.7609 -0.5731 0.9295 C.ar 1 UNK -0.0122
29 C20 1.3788 -2.5650 -0.0942 C.ar 1 UNK -0.0415
30 C21 4.1013 0.9812 2.0044 C.ar 1 UNK -0.0125
31 C22 -4.2617 -1.5984 -0.6443 C.ar 1 UNK 0.2046
32 C23 2.9850 1.4929 -0.0682 C.ar 1 UNK 0.1704
33 C24 -5.4899 -1.5745 0.0022 C.ar 1 UNK 0.1655
34 C25 3.4516 1.8984 1.1787 C.ar 1 UNK 0.1624
35 C26 0.1118 2.4168 -0.5672 C.ar 1 UNK -0.0123
36 C27 -1.3394 2.1178 -2.4732 C.ar 1 UNK -0.0547
37 C28 1.0411 -2.3038 -1.4257 C.ar 1 UNK -0.0549
38 C29 0.4427 -2.2897 0.9128 C.ar 1 UNK -0.0549
39 C30 -1.0761 -1.3655 -0.7159 C.ar 1 UNK 0.1286
40 C31 1.2249 2.2728 -1.4000 C.ar 1 UNK 0.1702
41 C32 -0.1705 -1.6871 -1.7315 C.ar 1 UNK -0.0191
42 C33 -0.7848 -1.7034 0.6051 C.ar 1 UNK -0.0191
43 C34 -0.2226 1.9837 -3.3021 C.ar 1 UNK -0.0160
44 C35 1.0618 2.0705 -2.7690 C.ar 1 UNK 0.1621
45 C36 -4.3226 -2.3345 -2.9070 C.3 1 UNK 0.0791
46 C37 -6.3926 -3.6972 0.5770 C.3 1 UNK 0.0790
47 C38 4.4095 4.0744 1.2767 C.3 1 UNK 0.0790
48 C39 2.6630 3.0863 -4.2063 C.3 1 UNK 0.0790
49 H -1.5430 0.9650 1.0129 H 1 UNK 0.0909
50 H1 4.0144 -2.1772 -1.1704 H 1 UNK 0.0908
51 H2 -4.3621 3.2918 1.6239 H 1 UNK 0.0818
52 H3 -4.3422 3.0574 3.3687 H 1 UNK 0.0818
53 H4 6.2750 -3.0568 2.3331 H 1 UNK 0.0818
54 H5 4.5140 -3.2360 2.3845 H 1 UNK 0.0818
55 H6 -6.1233 1.8357 2.0416 H 1 UNK 0.0365
56 H7 -5.1349 0.9140 3.2160 H 1 UNK 0.0365
57 H8 -2.3685 3.4798 0.2317 H 1 UNK 0.0372
58 H9 -3.2691 2.3719 -0.8247 H 1 UNK 0.0372
59 H10 6.1611 -0.7941 2.4372 H 1 UNK 0.0365
60 H11 4.7081 -1.2862 3.3856 H 1 UNK 0.0365
61 H12 -3.0490 0.2234 3.3235 H 1 UNK 0.0778
62 H13 -2.6355 1.5257 4.4126 H 1 UNK 0.0778
63 H14 -1.4031 0.8041 3.4058 H 1 UNK 0.0778
64 H15 -1.9648 4.0632 1.8985 H 1 UNK 0.0778
65 H16 -0.7924 2.9731 2.5987 H 1 UNK 0.0778
66 H17 -2.0248 3.6947 3.6055 H 1 UNK 0.0778
67 H18 2.7567 -3.2650 1.3296 H 1 UNK 0.0372
68 H19 2.8542 -4.0072 -0.3024 H 1 UNK 0.0372
69 H20 4.5865 -4.8600 0.5369 H 1 UNK 0.0778
70 H21 6.3272 -4.7131 0.4986 H 1 UNK 0.0778
71 H22 5.3957 -4.4469 -0.9556 H 1 UNK 0.0778
72 H23 6.4769 -1.1030 0.0138 H 1 UNK 0.0778
73 H24 6.4749 -2.3046 -1.2547 H 1 UNK 0.0778
74 H25 7.4064 -2.5708 0.1995 H 1 UNK 0.0778
75 H26 2.8147 -0.1224 -1.4115 H 1 UNK 0.0660
76 H27 -6.6762 -0.5556 1.4059 H 1 UNK 0.0658
77 H28 4.4446 1.2837 2.9294 H 1 UNK 0.0658
78 H29 0.2448 2.5888 0.4416 H 1 UNK 0.0658
79 H30 -2.2865 2.0610 -2.8792 H 1 UNK 0.0621
80 H31 1.6902 -2.5682 -2.1832 H 1 UNK 0.0621
81 H32 0.6646 -2.5237 1.8931 H 1 UNK 0.0621
82 H33 -0.4007 -1.4665 -2.7130 H 1 UNK 0.0654
83 H34 -1.4739 -1.5206 1.3513 H 1 UNK 0.0654
84 H35 -0.3495 1.8197 -4.3131 H 1 UNK 0.0655
85 H36 -4.0728 -3.1888 -3.5008 H 1 UNK 0.0660
86 H37 -3.7654 -1.4873 -3.2488 H 1 UNK 0.0660
87 H38 -5.3696 -2.1322 -2.9958 H 1 UNK 0.0660
88 H39 -7.1755 -4.3640 0.2815 H 1 UNK 0.0660
89 H40 -6.5299 -3.4171 1.6005 H 1 UNK 0.0660
90 H41 -5.4471 -4.1853 0.4645 H 1 UNK 0.0660
91 H42 4.1914 5.0516 1.6542 H 1 UNK 0.0660
92 H43 4.5337 4.1217 0.2150 H 1 UNK 0.0660
93 H44 5.3106 3.7116 1.7254 H 1 UNK 0.0660
94 H45 3.4809 2.8193 -4.8424 H 1 UNK 0.0660
95 H46 3.0092 3.7454 -3.4378 H 1 UNK 0.0660
96 H47 1.9077 3.5773 -4.7837 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 25 1
2 1 39 1
3 2 32 1
4 2 40 1
5 3 31 1
6 3 45 1
7 4 33 1
8 4 46 1
9 5 34 1
10 5 47 1
11 6 44 1
12 6 48 1
13 7 9 1
14 7 11 1
15 7 19 1
16 7 20 1
17 8 10 1
18 8 12 1
19 8 23 1
20 8 24 1
21 9 13 1
22 9 16 1
23 10 15 1
24 10 21 1
25 11 14 1
26 12 18 1
27 13 17 ar
28 13 25 ar
29 14 17 1
30 15 22 ar
31 15 27 ar
32 16 26 1
33 17 28 ar
34 18 22 1
35 21 29 1
36 22 30 ar
37 25 31 ar
38 26 35 ar
39 26 36 ar
40 27 32 ar
41 28 33 ar
42 29 37 ar
43 29 38 ar
44 30 34 ar
45 31 33 ar
46 32 34 ar
47 35 40 ar
48 36 43 ar
49 37 41 ar
50 38 42 ar
51 39 41 ar
52 39 42 ar
53 40 44 ar
54 43 44 ar
55 9 49 1
56 10 50 1
57 11 51 1
58 11 52 1
59 12 53 1
60 12 54 1
61 14 55 1
62 14 56 1
63 16 57 1
64 16 58 1
65 18 59 1
66 18 60 1
67 19 61 1
68 19 62 1
69 19 63 1
70 20 64 1
71 20 65 1
72 20 66 1
73 21 67 1
74 21 68 1
75 23 69 1
76 23 70 1
77 23 71 1
78 24 72 1
79 24 73 1
80 24 74 1
81 27 75 1
82 28 76 1
83 30 77 1
84 35 78 1
85 36 79 1
86 37 80 1
87 38 81 1
88 41 82 1
89 42 83 1
90 43 84 1
91 45 85 1
92 45 86 1
93 45 87 1
94 46 88 1
95 46 89 1
96 46 90 1
97 47 91 1
98 47 92 1
99 47 93 1
100 48 94 1
101 48 95 1
102 48 96 1
@<TRIPOS>MOLECULE
FDBD01141
101 106 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.8638 1.7573 0.3217 O.3 1 UNK -0.4553
2 O1 -5.7437 -1.6541 -0.3854 O.3 1 UNK -0.4558
3 O2 3.9844 3.6704 -0.6289 O.2 1 UNK -0.2512
4 O3 -6.2841 -2.7582 1.5706 O.2 1 UNK -0.2512
5 N 5.7083 -0.8568 0.0921 N.4 1 UNK 0.2459
6 N1 -5.1924 1.1588 -0.0929 N.4 1 UNK 0.2459
7 C 2.1327 -0.5230 -0.5142 C.3 1 UNK -0.0238
8 C1 0.8076 -1.0820 0.0161 C.3 1 UNK -0.0341
9 C2 -0.2726 0.0426 -0.0726 C.3 1 UNK -0.0321
10 C3 2.6350 0.6869 0.3004 C.3 1 UNK 0.0136
11 C4 -1.6941 -0.4518 0.3925 C.3 1 UNK -0.0208
12 C5 -2.0619 -1.7325 -0.4149 C.3 1 UNK -0.0316
13 C6 4.5207 -0.4466 -0.7816 C.3 1 UNK 0.0193
14 C7 3.9722 0.9560 -0.4274 C.3 1 UNK 0.1508
15 C8 3.3558 -1.4356 -0.5847 C.3 1 UNK -0.0024
16 C9 0.1987 1.3573 0.6089 C.3 1 UNK -0.0488
17 C10 1.5988 1.8131 0.1575 C.3 1 UNK -0.0435
18 C11 0.3715 -2.3248 -0.7693 C.3 1 UNK -0.0494
19 C12 -2.7638 0.6486 0.0944 C.3 1 UNK -0.0002
20 C13 -0.9957 -2.8321 -0.3246 C.3 1 UNK -0.0493
21 C14 -4.1121 0.1176 -0.4136 C.3 1 UNK 0.0190
22 C15 -3.4480 -2.2989 -0.0541 C.3 1 UNK -0.0070
23 C16 2.8721 0.4031 1.8043 C.3 1 UNK -0.0557
24 C17 -4.5122 -1.2214 0.1924 C.3 1 UNK 0.1455
25 C18 -1.6964 -0.7374 1.9177 C.3 1 UNK -0.0589
26 C19 6.8532 0.1532 -0.1303 C.3 1 UNK -0.0299
27 C20 6.1228 -2.3046 -0.2437 C.3 1 UNK -0.0299
28 C21 5.2554 -0.8065 1.5531 C.3 1 UNK -0.0409
29 C22 -6.3946 0.8934 -1.0064 C.3 1 UNK -0.0299
30 C23 -4.6060 2.5499 -0.3594 C.3 1 UNK -0.0299
31 C24 8.2048 -0.5013 0.1050 C.3 1 UNK -0.0123
32 C25 7.1760 -2.3248 -1.3395 C.3 1 UNK -0.0123
33 C26 -5.5655 0.9866 1.3793 C.3 1 UNK -0.0409
34 C27 8.4602 -1.6294 -0.8925 C.3 1 UNK -0.0434
35 C28 -7.4464 1.9897 -0.8929 C.3 1 UNK -0.0123
36 C29 -5.6623 3.6419 -0.2470 C.3 1 UNK -0.0123
37 C30 -6.8582 3.3701 -1.1490 C.3 1 UNK -0.0434
38 C31 4.7668 3.1109 0.1274 C.2 1 UNK 0.3044
39 C32 -6.5332 -2.4187 0.4217 C.2 1 UNK 0.3044
40 C33 5.7665 3.8291 0.9823 C.3 1 UNK 0.0332
41 C34 -7.7839 -2.7964 -0.3125 C.3 1 UNK 0.0332
42 H 1.8167 -0.3084 -1.5137 H 1 UNK 0.0312
43 H1 0.9317 -1.3872 1.0341 H 1 UNK 0.0306
44 H2 -0.3936 0.2884 -1.1069 H 1 UNK 0.0309
45 H3 -2.1008 -1.4034 -1.4323 H 1 UNK 0.0307
46 H4 4.8837 -0.4430 -1.7881 H 1 UNK 0.0889
47 H5 3.8345 1.5440 -1.3107 H 1 UNK 0.0797
48 H6 3.2829 -2.1121 -1.4105 H 1 UNK 0.0324
49 H7 3.4703 -2.0522 0.2822 H 1 UNK 0.0324
50 H8 0.2174 1.2026 1.6675 H 1 UNK 0.0268
51 H9 -0.4902 2.1249 0.3241 H 1 UNK 0.0268
52 H10 1.5520 2.1135 -0.8684 H 1 UNK 0.0272
53 H11 1.9024 2.6277 0.7813 H 1 UNK 0.0272
54 H12 1.0934 -3.0999 -0.6177 H 1 UNK 0.0268
55 H13 0.3034 -2.0552 -1.8025 H 1 UNK 0.0268
56 H14 -2.3649 1.3077 -0.6481 H 1 UNK 0.0326
57 H15 -2.9640 1.1335 1.0270 H 1 UNK 0.0326
58 H16 -1.2846 -3.6485 -0.9530 H 1 UNK 0.0268
59 H17 -0.9216 -3.1439 0.6963 H 1 UNK 0.0268
60 H18 -4.0125 -0.0456 -1.4664 H 1 UNK 0.0889
61 H19 -3.3512 -2.8870 0.8345 H 1 UNK 0.0306
62 H20 -3.7770 -2.8757 -0.8931 H 1 UNK 0.0306
63 H21 3.5930 -0.3805 1.9101 H 1 UNK 0.0236
64 H22 1.9514 0.1046 2.2604 H 1 UNK 0.0236
65 H23 3.2358 1.2891 2.2815 H 1 UNK 0.0236
66 H24 -4.6147 -1.0829 1.2484 H 1 UNK 0.0791
67 H25 -0.9689 -1.4896 2.1408 H 1 UNK 0.0235
68 H26 -2.6657 -1.0793 2.2151 H 1 UNK 0.0235
69 H27 -1.4562 0.1598 2.4489 H 1 UNK 0.0235
70 H28 6.7364 0.9709 0.5498 H 1 UNK 0.0815
71 H29 6.8121 0.5005 -1.1415 H 1 UNK 0.0815
72 H30 5.2624 -2.8480 -0.5742 H 1 UNK 0.0815
73 H31 6.5338 -2.7560 0.6351 H 1 UNK 0.0815
74 H32 4.9642 0.1926 1.8020 H 1 UNK 0.0778
75 H33 6.0616 -1.1115 2.1871 H 1 UNK 0.0778
76 H34 4.4238 -1.4654 1.6916 H 1 UNK 0.0778
77 H35 -6.8378 -0.0411 -0.7323 H 1 UNK 0.0815
78 H36 -6.0449 0.8723 -2.0174 H 1 UNK 0.0815
79 H37 -4.1931 2.5681 -1.3463 H 1 UNK 0.0815
80 H38 -3.8531 2.7394 0.3769 H 1 UNK 0.0815
81 H39 8.2295 -0.9017 1.0969 H 1 UNK 0.0317
82 H40 8.9648 0.2406 -0.0246 H 1 UNK 0.0317
83 H41 6.7904 -1.8225 -2.2020 H 1 UNK 0.0317
84 H42 7.4070 -3.3449 -1.5652 H 1 UNK 0.0317
85 H43 -5.9708 0.0082 1.5325 H 1 UNK 0.0778
86 H44 -6.2946 1.7212 1.6507 H 1 UNK 0.0778
87 H45 -4.6923 1.1098 1.9853 H 1 UNK 0.0778
88 H46 9.0995 -2.3541 -0.4330 H 1 UNK 0.0269
89 H47 8.9115 -1.1963 -1.7606 H 1 UNK 0.0269
90 H48 -7.8629 1.9687 0.0925 H 1 UNK 0.0317
91 H49 -8.1970 1.8068 -1.6332 H 1 UNK 0.0317
92 H50 -5.2240 4.5772 -0.5262 H 1 UNK 0.0317
93 H51 -6.0088 3.6651 0.7651 H 1 UNK 0.0317
94 H52 -7.6097 4.1086 -0.9623 H 1 UNK 0.0269
95 H53 -6.5285 3.4116 -2.1661 H 1 UNK 0.0269
96 H54 6.3282 3.1165 1.5494 H 1 UNK 0.0342
97 H55 5.2551 4.4919 1.6487 H 1 UNK 0.0342
98 H56 6.4299 4.3916 0.3592 H 1 UNK 0.0342
99 H57 -7.7604 -2.3766 -1.2964 H 1 UNK 0.0342
100 H58 -8.6350 -2.4200 0.2156 H 1 UNK 0.0342
101 H59 -7.8493 -3.8622 -0.3809 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 14 1
2 1 38 1
3 2 24 1
4 2 39 1
5 3 38 2
6 4 39 2
7 5 13 1
8 5 26 1
9 5 27 1
10 5 28 1
11 6 21 1
12 6 29 1
13 6 30 1
14 6 33 1
15 7 8 1
16 7 10 1
17 7 15 1
18 8 9 1
19 8 18 1
20 9 11 1
21 9 16 1
22 10 14 1
23 10 17 1
24 10 23 1
25 11 12 1
26 11 19 1
27 11 25 1
28 12 20 1
29 12 22 1
30 13 14 1
31 13 15 1
32 16 17 1
33 18 20 1
34 19 21 1
35 21 24 1
36 22 24 1
37 26 31 1
38 27 32 1
39 29 35 1
40 30 36 1
41 31 34 1
42 32 34 1
43 35 37 1
44 36 37 1
45 38 40 1
46 39 41 1
47 7 42 1
48 8 43 1
49 9 44 1
50 12 45 1
51 13 46 1
52 14 47 1
53 15 48 1
54 15 49 1
55 16 50 1
56 16 51 1
57 17 52 1
58 17 53 1
59 18 54 1
60 18 55 1
61 19 56 1
62 19 57 1
63 20 58 1
64 20 59 1
65 21 60 1
66 22 61 1
67 22 62 1
68 23 63 1
69 23 64 1
70 23 65 1
71 24 66 1
72 25 67 1
73 25 68 1
74 25 69 1
75 26 70 1
76 26 71 1
77 27 72 1
78 27 73 1
79 28 74 1
80 28 75 1
81 28 76 1
82 29 77 1
83 29 78 1
84 30 79 1
85 30 80 1
86 31 81 1
87 31 82 1
88 32 83 1
89 32 84 1
90 33 85 1
91 33 86 1
92 33 87 1
93 34 88 1
94 34 89 1
95 35 90 1
96 35 91 1
97 36 92 1
98 36 93 1
99 37 94 1
100 37 95 1
101 40 96 1
102 40 97 1
103 40 98 1
104 41 99 1
105 41 100 1
106 41 101 1
@<TRIPOS>MOLECULE
FDBD01142
107 112 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.4656 -1.7071 1.3360 O.3 1 UNK -0.4553
2 O1 -4.5673 2.7435 1.1246 O.3 1 UNK -0.4558
3 O2 3.5871 -2.2304 3.4077 O.2 1 UNK -0.2512
4 O3 -6.8561 2.5572 1.3767 O.2 1 UNK -0.2512
5 N 5.5085 0.2567 -0.3331 N.4 1 UNK 0.2475
6 N1 -5.0989 -0.4947 -0.5017 N.4 1 UNK 0.2475
7 N2 8.1953 0.5957 -1.4565 N.4 1 UNK 0.2465
8 N3 -6.8209 -2.7091 -1.3545 N.4 1 UNK 0.2465
9 C 0.6286 0.8572 -0.4592 C.3 1 UNK -0.0341
10 C1 -0.5047 0.2823 0.4555 C.3 1 UNK -0.0321
11 C2 1.9606 0.7328 0.2884 C.3 1 UNK -0.0238
12 C3 2.3149 -0.7313 0.6228 C.3 1 UNK 0.0136
13 C4 -1.9339 0.4339 -0.1975 C.3 1 UNK -0.0208
14 C5 -2.1264 1.9475 -0.5229 C.3 1 UNK -0.0316
15 C6 -0.1765 -1.1519 0.9486 C.3 1 UNK -0.0488
16 C7 1.2302 -1.2785 1.5634 C.3 1 UNK -0.0435
17 C8 3.6921 -0.5226 1.2905 C.3 1 UNK 0.1507
18 C9 3.2347 1.2559 -0.3683 C.3 1 UNK -0.0025
19 C10 0.3409 2.3077 -0.8705 C.3 1 UNK -0.0494
20 C11 4.3604 0.6326 0.4913 C.3 1 UNK 0.0182
21 C12 -1.0508 2.4764 -1.4786 C.3 1 UNK -0.0493
22 C13 -3.0379 0.0224 0.8245 C.3 1 UNK -0.0003
23 C14 -3.5429 2.2815 -1.0184 C.3 1 UNK -0.0070
24 C15 -4.4922 0.4120 0.4723 C.3 1 UNK 0.0179
25 C16 2.4402 -1.6690 -0.6046 C.3 1 UNK -0.0557
26 C17 -2.0336 -0.4586 -1.4593 C.3 1 UNK -0.0589
27 C18 -4.6157 1.8671 -0.0055 C.3 1 UNK 0.1455
28 C19 5.7632 1.2740 -1.3579 C.3 1 UNK 0.0099
29 C20 6.6955 0.0438 0.5009 C.3 1 UNK 0.0099
30 C21 -4.7192 -1.8828 -0.2211 C.3 1 UNK 0.0099
31 C22 -6.5572 -0.3417 -0.5112 C.3 1 UNK 0.0099
32 C23 6.9242 0.8705 -2.2633 C.3 1 UNK 0.0108
33 C24 7.8898 -0.4035 -0.3385 C.3 1 UNK 0.0108
34 C25 -5.2989 -2.8376 -1.2618 C.3 1 UNK 0.0108
35 C26 -7.2022 -1.2417 -1.5622 C.3 1 UNK 0.0108
36 C27 4.3190 -2.4786 2.4590 C.2 1 UNK 0.3044
37 C28 8.7932 1.8878 -0.9013 C.3 1 UNK -0.0411
38 C29 9.2379 -0.0264 -2.3914 C.3 1 UNK -0.0411
39 C30 -5.7675 2.9998 1.7176 C.2 1 UNK 0.3044
40 C31 -7.3023 -3.5117 -2.5679 C.3 1 UNK -0.0411
41 C32 -7.5058 -3.2935 -0.1199 C.3 1 UNK -0.0411
42 C33 5.1927 -3.6928 2.3683 C.3 1 UNK 0.0332
43 C34 -5.5639 3.9251 2.8788 C.3 1 UNK 0.0332
44 H 5.2925 -0.6211 -0.8055 H 1 UNK 0.2042
45 H1 -4.7495 -0.2524 -1.4288 H 1 UNK 0.2042
46 H2 0.6762 0.2954 -1.3686 H 1 UNK 0.0306
47 H3 -0.5437 0.8823 1.3406 H 1 UNK 0.0309
48 H4 1.7276 1.3584 1.1246 H 1 UNK 0.0312
49 H5 -2.0048 2.4622 0.4073 H 1 UNK 0.0307
50 H6 -0.2448 -1.8210 0.1164 H 1 UNK 0.0268
51 H7 -0.8809 -1.3913 1.7176 H 1 UNK 0.0268
52 H8 1.2580 -0.7289 2.4810 H 1 UNK 0.0272
53 H9 1.4279 -2.3166 1.7310 H 1 UNK 0.0272
54 H10 3.5965 -0.2632 2.3242 H 1 UNK 0.0797
55 H11 3.2729 2.3246 -0.3333 H 1 UNK 0.0324
56 H12 3.3078 0.9984 -1.4043 H 1 UNK 0.0324
57 H13 1.0702 2.6112 -1.5922 H 1 UNK 0.0268
58 H14 0.3866 2.9118 0.0115 H 1 UNK 0.0268
59 H15 4.7894 1.3208 1.1893 H 1 UNK 0.0888
60 H16 -1.2283 3.5145 -1.6675 H 1 UNK 0.0268
61 H17 -1.0975 1.9201 -2.3915 H 1 UNK 0.0268
62 H18 -2.7981 0.4792 1.7619 H 1 UNK 0.0326
63 H19 -3.0281 -1.0475 0.8324 H 1 UNK 0.0326
64 H20 -3.7182 1.7646 -1.9387 H 1 UNK 0.0306
65 H21 -3.6057 3.3412 -1.1528 H 1 UNK 0.0306
66 H22 -5.0369 0.3202 1.3887 H 1 UNK 0.0888
67 H23 1.4774 -1.8009 -1.0525 H 1 UNK 0.0236
68 H24 2.8206 -2.6185 -0.2907 H 1 UNK 0.0236
69 H25 3.1091 -1.2351 -1.3182 H 1 UNK 0.0236
70 H26 -1.2752 -0.1740 -2.1583 H 1 UNK 0.0235
71 H27 -2.9970 -0.3351 -1.9083 H 1 UNK 0.0235
72 H28 -1.8976 -1.4833 -1.1830 H 1 UNK 0.0235
73 H29 -5.5549 1.9411 -0.5128 H 1 UNK 0.0791
74 H30 6.0010 2.2003 -0.8780 H 1 UNK 0.0868
75 H31 4.8844 1.3744 -1.9600 H 1 UNK 0.0868
76 H32 6.4793 -0.7098 1.2291 H 1 UNK 0.0868
77 H33 6.9446 0.9693 0.9767 H 1 UNK 0.0868
78 H34 -5.0870 -2.1561 0.7458 H 1 UNK 0.0868
79 H35 -3.6521 -1.9544 -0.2544 H 1 UNK 0.0868
80 H36 -6.7994 0.6775 -0.7290 H 1 UNK 0.0868
81 H37 -6.9327 -0.6226 0.4506 H 1 UNK 0.0868
82 H38 6.6549 -0.0150 -2.8002 H 1 UNK 0.0868
83 H39 7.1218 1.6786 -2.9362 H 1 UNK 0.0868
84 H40 8.7476 -0.4891 0.2953 H 1 UNK 0.0868
85 H41 7.6514 -1.3456 -0.7862 H 1 UNK 0.0868
86 H42 -4.8721 -2.6119 -2.2167 H 1 UNK 0.0868
87 H43 -5.0639 -3.8389 -0.9666 H 1 UNK 0.0868
88 H44 -8.2659 -1.1462 -1.4962 H 1 UNK 0.0868
89 H45 -6.8514 -0.9369 -2.5260 H 1 UNK 0.0868
90 H46 8.0900 2.3515 -0.2415 H 1 UNK 0.0778
91 H47 9.0169 2.5531 -1.7089 H 1 UNK 0.0778
92 H48 9.6914 1.6635 -0.3648 H 1 UNK 0.0778
93 H49 8.8521 -0.9368 -2.8004 H 1 UNK 0.0778
94 H50 10.1320 -0.2332 -1.8412 H 1 UNK 0.0778
95 H51 9.4576 0.6564 -3.1854 H 1 UNK 0.0778
96 H52 -6.8414 -3.1289 -3.4544 H 1 UNK 0.0778
97 H53 -8.3655 -3.4261 -2.6532 H 1 UNK 0.0778
98 H54 -7.0362 -4.5406 -2.4434 H 1 UNK 0.0778
99 H55 -7.1921 -2.7555 0.7502 H 1 UNK 0.0778
100 H56 -7.2378 -4.3244 -0.0178 H 1 UNK 0.0778
101 H57 -8.5671 -3.2098 -0.2276 H 1 UNK 0.0778
102 H58 5.7314 -3.6763 1.4440 H 1 UNK 0.0342
103 H59 4.5858 -4.5730 2.4118 H 1 UNK 0.0342
104 H60 5.8847 -3.6960 3.1844 H 1 UNK 0.0342
105 H61 -4.5247 4.1647 2.9660 H 1 UNK 0.0342
106 H62 -5.8966 3.4486 3.7772 H 1 UNK 0.0342
107 H63 -6.1250 4.8227 2.7223 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 17 1
2 1 36 1
3 2 27 1
4 2 39 1
5 3 36 2
6 4 39 2
7 5 20 1
8 5 28 1
9 5 29 1
10 6 24 1
11 6 30 1
12 6 31 1
13 7 32 1
14 7 33 1
15 7 37 1
16 7 38 1
17 8 34 1
18 8 35 1
19 8 40 1
20 8 41 1
21 9 10 1
22 9 11 1
23 9 19 1
24 10 13 1
25 10 15 1
26 11 12 1
27 11 18 1
28 12 16 1
29 12 17 1
30 12 25 1
31 13 14 1
32 13 22 1
33 13 26 1
34 14 21 1
35 14 23 1
36 15 16 1
37 17 20 1
38 18 20 1
39 19 21 1
40 22 24 1
41 23 27 1
42 24 27 1
43 28 32 1
44 29 33 1
45 30 34 1
46 31 35 1
47 36 42 1
48 39 43 1
49 5 44 1
50 6 45 1
51 9 46 1
52 10 47 1
53 11 48 1
54 14 49 1
55 15 50 1
56 15 51 1
57 16 52 1
58 16 53 1
59 17 54 1
60 18 55 1
61 18 56 1
62 19 57 1
63 19 58 1
64 20 59 1
65 21 60 1
66 21 61 1
67 22 62 1
68 22 63 1
69 23 64 1
70 23 65 1
71 24 66 1
72 25 67 1
73 25 68 1
74 25 69 1
75 26 70 1
76 26 71 1
77 26 72 1
78 27 73 1
79 28 74 1
80 28 75 1
81 29 76 1
82 29 77 1
83 30 78 1
84 30 79 1
85 31 80 1
86 31 81 1
87 32 82 1
88 32 83 1
89 33 84 1
90 33 85 1
91 34 86 1
92 34 87 1
93 35 88 1
94 35 89 1
95 37 90 1
96 37 91 1
97 37 92 1
98 38 93 1
99 38 94 1
100 38 95 1
101 40 96 1
102 40 97 1
103 40 98 1
104 41 99 1
105 41 100 1
106 41 101 1
107 42 102 1
108 42 103 1
109 42 104 1
110 43 105 1
111 43 106 1
112 43 107 1
@<TRIPOS>MOLECULE
FDBD01143
98 103 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.6756 -1.7867 0.2244 O.3 1 UNK -0.4553
2 O1 5.9357 1.6749 -0.5674 O.3 1 UNK -0.4558
3 O2 -3.8094 -3.5853 -0.9384 O.2 1 UNK -0.2512
4 O3 6.5284 2.5894 1.4696 O.2 1 UNK -0.2512
5 N -5.5075 0.8762 0.2494 N.4 1 UNK 0.2459
6 N1 5.3241 -1.1330 -0.5701 N.4 1 UNK 0.2400
7 C -1.9514 0.5675 -0.4947 C.3 1 UNK -0.0238
8 C1 -2.4316 -0.6951 0.2505 C.3 1 UNK 0.0136
9 C2 -0.6048 1.0832 0.0252 C.3 1 UNK -0.0341
10 C3 0.4650 -0.0363 -0.1818 C.3 1 UNK -0.0321
11 C4 1.9056 0.4200 0.2633 C.3 1 UNK -0.0208
12 C5 -4.3474 0.5178 -0.6821 C.3 1 UNK 0.0193
13 C6 -3.7951 -0.9081 -0.4464 C.3 1 UNK 0.1508
14 C7 -3.1709 1.4866 -0.4568 C.3 1 UNK -0.0024
15 C8 2.2496 1.7522 -0.4660 C.3 1 UNK -0.0316
16 C9 -1.4076 -1.8118 -0.0075 C.3 1 UNK -0.0435
17 C10 0.0102 -1.3930 0.4245 C.3 1 UNK -0.0488
18 C11 -0.1908 2.3776 -0.6854 C.3 1 UNK -0.0494
19 C12 1.1953 2.8471 -0.2577 C.3 1 UNK -0.0493
20 C13 2.9589 -0.6612 -0.1465 C.3 1 UNK -0.0003
21 C14 -2.6049 -0.5143 1.7792 C.3 1 UNK -0.0557
22 C15 3.6522 2.2836 -0.1199 C.3 1 UNK -0.0070
23 C16 4.2886 -0.1077 -0.6954 C.3 1 UNK 0.0175
24 C17 1.9636 0.6005 1.8039 C.3 1 UNK -0.0589
25 C18 4.7188 1.1860 -0.0020 C.3 1 UNK 0.1455
26 C19 -5.9228 2.3441 0.0185 C.3 1 UNK -0.0299
27 C20 -6.6642 -0.1129 -0.0044 C.3 1 UNK -0.0299
28 C21 -5.0141 0.7307 1.6907 C.3 1 UNK -0.0409
29 C22 -7.0063 2.4386 -1.0433 C.3 1 UNK -0.0123
30 C23 -8.0046 0.5308 0.3107 C.3 1 UNK -0.0123
31 C24 -8.2815 1.7212 -0.6052 C.3 1 UNK -0.0434
32 C25 5.5629 -1.4521 0.8445 C.3 1 UNK -0.0315
33 C26 4.9526 -2.3346 -1.3304 C.3 1 UNK -0.0315
34 C27 -4.5812 -3.1118 -0.1154 C.2 1 UNK 0.3044
35 C28 6.6782 -2.4877 0.9957 C.3 1 UNK -0.0123
36 C29 6.0481 -3.3990 -1.2503 C.3 1 UNK -0.0123
37 C30 6.3751 -3.7501 0.1966 C.3 1 UNK -0.0434
38 C31 6.7480 2.3617 0.2877 C.2 1 UNK 0.3044
39 C32 -5.5687 -3.9195 0.6711 C.3 1 UNK 0.0332
40 C33 7.9795 2.8107 -0.4389 C.3 1 UNK 0.0332
41 H 6.1931 -0.7697 -0.9615 H 1 UNK 0.2037
42 H1 -1.6723 0.4229 -1.5175 H 1 UNK 0.0312
43 H2 -0.6897 1.3159 1.0661 H 1 UNK 0.0306
44 H3 0.5473 -0.2105 -1.2343 H 1 UNK 0.0309
45 H4 -4.7438 0.5818 -1.6739 H 1 UNK 0.0889
46 H5 -3.6777 -1.4321 -1.3719 H 1 UNK 0.0797
47 H6 -3.1232 2.2200 -1.2345 H 1 UNK 0.0324
48 H7 -3.2514 2.0403 0.4552 H 1 UNK 0.0324
49 H8 2.2457 1.4972 -1.5052 H 1 UNK 0.0307
50 H9 -1.3988 -2.0399 -1.0529 H 1 UNK 0.0272
51 H10 -1.6935 -2.6672 0.5683 H 1 UNK 0.0272
52 H11 0.0294 -1.3112 1.4912 H 1 UNK 0.0268
53 H12 0.6842 -2.1417 0.0639 H 1 UNK 0.0268
54 H13 -0.9017 3.1423 -0.4516 H 1 UNK 0.0268
55 H14 -0.1632 2.1824 -1.7371 H 1 UNK 0.0268
56 H15 1.4659 3.7049 -0.8372 H 1 UNK 0.0268
57 H16 1.1616 3.0864 0.7847 H 1 UNK 0.0268
58 H17 2.5212 -1.2801 -0.9016 H 1 UNK 0.0326
59 H18 3.2053 -1.1903 0.7503 H 1 UNK 0.0326
60 H19 -3.3167 0.2619 1.9681 H 1 UNK 0.0236
61 H20 -1.6646 -0.2499 2.2160 H 1 UNK 0.0236
62 H21 -2.9531 -1.4300 2.2094 H 1 UNK 0.0236
63 H22 3.5957 2.8010 0.8150 H 1 UNK 0.0306
64 H23 3.9505 2.9229 -0.9244 H 1 UNK 0.0306
65 H24 4.1428 0.1391 -1.7263 H 1 UNK 0.0888
66 H25 1.2485 1.3378 2.1038 H 1 UNK 0.0235
67 H26 2.9447 0.9184 2.0891 H 1 UNK 0.0235
68 H27 1.7376 -0.3303 2.2808 H 1 UNK 0.0235
69 H28 4.8573 0.9497 1.0323 H 1 UNK 0.0791
70 H29 -5.0688 2.9040 -0.3011 H 1 UNK 0.0815
71 H30 -6.3063 2.7400 0.9356 H 1 UNK 0.0815
72 H31 -6.5332 -0.9730 0.6185 H 1 UNK 0.0815
73 H32 -6.6537 -0.3950 -1.0365 H 1 UNK 0.0815
74 H33 -4.2122 1.4175 1.8642 H 1 UNK 0.0778
75 H34 -4.6681 -0.2692 1.8500 H 1 UNK 0.0778
76 H35 -5.8170 0.9421 2.3656 H 1 UNK 0.0778
77 H36 -6.6481 1.9909 -1.9467 H 1 UNK 0.0317
78 H37 -7.2376 3.4720 -1.1967 H 1 UNK 0.0317
79 H38 -7.9988 0.8673 1.3264 H 1 UNK 0.0317
80 H39 -8.7724 -0.1982 0.1560 H 1 UNK 0.0317
81 H40 -8.7933 1.3703 -1.4769 H 1 UNK 0.0269
82 H41 -8.8727 2.4220 -0.0536 H 1 UNK 0.0269
83 H42 4.6629 -1.8432 1.2711 H 1 UNK 0.0814
84 H43 5.8605 -0.5566 1.3489 H 1 UNK 0.0814
85 H44 4.8005 -2.0664 -2.3550 H 1 UNK 0.0814
86 H45 4.0556 -2.7386 -0.9096 H 1 UNK 0.0814
87 H46 6.7768 -2.7451 2.0296 H 1 UNK 0.0317
88 H47 7.5864 -2.0623 0.6228 H 1 UNK 0.0317
89 H48 6.9310 -3.0269 -1.7267 H 1 UNK 0.0317
90 H49 5.6967 -4.2826 -1.7409 H 1 UNK 0.0317
91 H50 5.5381 -4.2522 0.6351 H 1 UNK 0.0269
92 H51 7.2358 -4.3856 0.2130 H 1 UNK 0.0269
93 H52 -6.1224 -3.2730 1.3194 H 1 UNK 0.0342
94 H53 -5.0479 -4.6494 1.2551 H 1 UNK 0.0342
95 H54 -6.2407 -4.4128 0.0004 H 1 UNK 0.0342
96 H55 7.9307 2.4866 -1.4575 H 1 UNK 0.0342
97 H56 8.8438 2.3877 0.0290 H 1 UNK 0.0342
98 H57 8.0432 3.8783 -0.4070 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 13 1
2 1 34 1
3 2 25 1
4 2 38 1
5 3 34 2
6 4 38 2
7 5 12 1
8 5 26 1
9 5 27 1
10 5 28 1
11 6 23 1
12 6 32 1
13 6 33 1
14 7 8 1
15 7 9 1
16 7 14 1
17 8 13 1
18 8 16 1
19 8 21 1
20 9 10 1
21 9 18 1
22 10 11 1
23 10 17 1
24 11 15 1
25 11 20 1
26 11 24 1
27 12 13 1
28 12 14 1
29 15 19 1
30 15 22 1
31 16 17 1
32 18 19 1
33 20 23 1
34 22 25 1
35 23 25 1
36 26 29 1
37 27 30 1
38 29 31 1
39 30 31 1
40 32 35 1
41 33 36 1
42 34 39 1
43 35 37 1
44 36 37 1
45 38 40 1
46 6 41 1
47 7 42 1
48 9 43 1
49 10 44 1
50 12 45 1
51 13 46 1
52 14 47 1
53 14 48 1
54 15 49 1
55 16 50 1
56 16 51 1
57 17 52 1
58 17 53 1
59 18 54 1
60 18 55 1
61 19 56 1
62 19 57 1
63 20 58 1
64 20 59 1
65 21 60 1
66 21 61 1
67 21 62 1
68 22 63 1
69 22 64 1
70 23 65 1
71 24 66 1
72 24 67 1
73 24 68 1
74 25 69 1
75 26 70 1
76 26 71 1
77 27 72 1
78 27 73 1
79 28 74 1
80 28 75 1
81 28 76 1
82 29 77 1
83 29 78 1
84 30 79 1
85 30 80 1
86 31 81 1
87 31 82 1
88 32 83 1
89 32 84 1
90 33 85 1
91 33 86 1
92 35 87 1
93 35 88 1
94 36 89 1
95 36 90 1
96 37 91 1
97 37 92 1
98 39 93 1
99 39 94 1
100 39 95 1
101 40 96 1
102 40 97 1
103 40 98 1
@<TRIPOS>MOLECULE
FDBD01144
61 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.4193 -1.8975 -1.3902 O.2 1 UNK -0.2680
2 O1 -4.1627 1.5507 -3.0413 O.co2 1 UNK -0.5478
3 O2 -2.0628 1.3080 -2.1886 O.co2 1 UNK -0.5478
4 O3 2.4565 -2.7538 -0.8862 O.3 1 UNK -0.4610
5 O4 1.5077 -3.0335 1.1959 O.2 1 UNK -0.2444
6 N -2.6344 0.6614 1.1016 N.3 1 UNK -0.2236
7 N1 -2.9443 -0.0819 -0.0623 N.am 1 UNK -0.2211
8 N2 -0.1443 -0.9377 0.8149 N.4 1 UNK 0.2459
9 C -3.9688 0.4266 -0.9837 C.3 1 UNK 0.0816
10 C1 -1.3018 -1.8191 0.7072 C.3 1 UNK 0.0572
11 C2 -2.9189 2.0879 0.9372 C.3 1 UNK 0.0170
12 C3 -3.2611 0.0856 2.2932 C.3 1 UNK 0.0172
13 C4 -5.0024 1.3254 -0.3111 C.3 1 UNK -0.0264
14 C5 -1.9923 -2.1386 2.0377 C.3 1 UNK 0.0002
15 C6 -4.3799 2.3827 0.6022 C.3 1 UNK -0.0365
16 C7 -2.3320 -0.9461 2.9309 C.3 1 UNK -0.0330
17 C8 -2.2603 -1.2644 -0.3397 C.2 1 UNK 0.2780
18 C9 0.8031 -1.2009 -0.2562 C.3 1 UNK 0.0771
19 C10 -3.2696 1.1311 -2.1122 C.2 1 UNK 0.0636
20 C11 1.7511 -0.0121 -0.4815 C.3 1 UNK 0.0048
21 C12 2.6300 0.3624 0.7202 C.3 1 UNK -0.0220
22 C13 1.6084 -2.4285 0.1362 C.2 1 UNK 0.3560
23 C14 3.5897 1.4920 0.4432 C.ar 1 UNK -0.0471
24 C15 4.8668 1.2180 -0.0466 C.ar 1 UNK -0.0586
25 C16 3.2004 2.8111 0.6763 C.ar 1 UNK -0.0586
26 C17 3.2798 -3.9031 -0.6639 C.3 1 UNK 0.0899
27 C18 5.7545 2.2628 -0.3030 C.ar 1 UNK -0.0615
28 C19 4.0883 3.8560 0.4197 C.ar 1 UNK -0.0615
29 C20 4.1534 -4.1265 -1.8798 C.3 1 UNK -0.0306
30 C21 5.3653 3.5818 -0.0700 C.ar 1 UNK -0.0617
31 H 0.3135 -1.0943 1.7129 H 1 UNK 0.2030
32 H1 -0.4605 0.0294 0.7429 H 1 UNK 0.2030
33 H2 -4.5347 -0.4028 -1.3535 H 1 UNK 0.0577
34 H3 -0.9421 -2.7745 0.3866 H 1 UNK 0.0950
35 H4 -2.3068 2.4664 0.1454 H 1 UNK 0.0443
36 H5 -2.7089 2.5609 1.8737 H 1 UNK 0.0443
37 H6 -4.1790 -0.3890 2.0156 H 1 UNK 0.0443
38 H7 -3.4529 0.8666 2.9990 H 1 UNK 0.0443
39 H8 -5.6559 0.7129 0.2743 H 1 UNK 0.0288
40 H9 -5.5250 1.8443 -1.0873 H 1 UNK 0.0288
41 H10 -1.3464 -2.7870 2.5921 H 1 UNK 0.0325
42 H11 -2.9339 -2.5720 1.7722 H 1 UNK 0.0325
43 H12 -4.4336 3.3324 0.1122 H 1 UNK 0.0279
44 H13 -4.9286 2.3790 1.5208 H 1 UNK 0.0279
45 H14 -2.8039 -1.3170 3.8167 H 1 UNK 0.0280
46 H15 -1.4086 -0.4416 3.1253 H 1 UNK 0.0280
47 H16 0.2697 -1.3589 -1.1702 H 1 UNK 0.0969
48 H17 1.1572 0.8409 -0.7354 H 1 UNK 0.0329
49 H18 2.4234 -0.3125 -1.2578 H 1 UNK 0.0329
50 H19 3.1965 -0.4993 1.0055 H 1 UNK 0.0315
51 H20 1.9723 0.6951 1.4959 H 1 UNK 0.0315
52 H21 5.1548 0.2422 -0.2193 H 1 UNK 0.0620
53 H22 2.2556 3.0140 1.0386 H 1 UNK 0.0620
54 H23 2.6616 -4.7616 -0.5038 H 1 UNK 0.0694
55 H24 3.8937 -3.7465 0.1984 H 1 UNK 0.0694
56 H25 6.6993 2.0599 -0.6651 H 1 UNK 0.0618
57 H26 3.8004 4.8319 0.5922 H 1 UNK 0.0618
58 H27 3.5354 -4.2825 -2.7392 H 1 UNK 0.0262
59 H28 4.7699 -4.9869 -1.7228 H 1 UNK 0.0262
60 H29 4.7725 -3.2680 -2.0368 H 1 UNK 0.0262
61 H30 6.0221 4.3548 -0.2599 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 17 2
2 2 19 ar
3 3 19 ar
4 4 22 1
5 4 26 1
6 5 22 2
7 6 7 1
8 6 11 1
9 6 12 1
10 7 9 1
11 7 17 am
12 8 10 1
13 8 18 1
14 9 13 1
15 9 19 1
16 10 14 1
17 10 17 1
18 11 15 1
19 12 16 1
20 13 15 1
21 14 16 1
22 18 20 1
23 18 22 1
24 20 21 1
25 21 23 1
26 23 24 ar
27 23 25 ar
28 24 27 ar
29 25 28 ar
30 26 29 1
31 27 30 ar
32 28 30 ar
33 8 31 1
34 8 32 1
35 9 33 1
36 10 34 1
37 11 35 1
38 11 36 1
39 12 37 1
40 12 38 1
41 13 39 1
42 13 40 1
43 14 41 1
44 14 42 1
45 15 43 1
46 15 44 1
47 16 45 1
48 16 46 1
49 18 47 1
50 20 48 1
51 20 49 1
52 21 50 1
53 21 51 1
54 24 52 1
55 25 53 1
56 26 54 1
57 26 55 1
58 27 56 1
59 28 57 1
60 29 58 1
61 29 59 1
62 29 60 1
63 30 61 1
@<TRIPOS>MOLECULE
FDBD01145
60 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -2.6784 0.6621 -1.1886 N.ar 1 UNK -0.0641
2 N1 -4.2612 -0.6730 -0.4901 N.ar 1 UNK -0.2876
3 N2 -2.2010 -0.5579 -1.4777 N.ar 1 UNK 0.0178
4 N3 1.7720 0.9784 -1.6946 N.ar 1 UNK -0.2545
5 N4 3.0122 -1.6447 1.9056 N.ar 1 UNK -0.5633
6 N5 2.3947 -1.7492 -0.2704 N.ar 1 UNK -0.1550
7 N6 2.1128 -2.6021 1.6385 N.ar 1 UNK -0.3597
8 N7 1.7178 -2.7002 0.3616 N.ar 1 UNK -0.0878
9 C -4.6684 1.7706 -0.1760 C.3 1 UNK 0.0526
10 C1 -3.9032 0.5851 -0.6021 C.ar 1 UNK 0.2855
11 C2 -4.3684 2.1971 1.2749 C.3 1 UNK -0.0421
12 C3 -3.1448 -2.8258 -1.1346 C.3 1 UNK 0.0114
13 C4 -1.9086 1.8397 -1.5039 C.3 1 UNK 0.2047
14 C5 -3.1958 -1.3303 -1.0358 C.ar 1 UNK 0.1787
15 C6 -2.5107 -3.4685 0.1029 C.3 1 UNK -0.0463
16 C7 -5.2045 3.4014 1.7076 C.3 1 UNK -0.0554
17 C8 -0.4666 1.6761 -1.1056 C.ar 1 UNK 0.0376
18 C9 -2.4368 -4.9889 -0.0367 C.3 1 UNK -0.0555
19 C10 -4.9251 3.7837 3.1524 C.3 1 UNK -0.0653
20 C11 -0.0260 2.0471 0.1598 C.ar 1 UNK -0.0490
21 C12 0.4637 1.1515 -1.9883 C.ar 1 UNK 0.0375
22 C13 -1.7720 -5.6280 1.1721 C.3 1 UNK -0.0653
23 C14 2.1633 1.3505 -0.4551 C.ar 1 UNK 0.0716
24 C15 1.3126 1.8844 0.4993 C.ar 1 UNK -0.0352
25 C16 3.5652 1.1513 -0.1736 C.ar 1 UNK 0.0078
26 C17 4.0409 -0.0420 0.3701 C.ar 1 UNK -0.0096
27 C18 4.4517 2.1897 -0.4594 C.ar 1 UNK -0.0520
28 C19 5.4031 -0.1969 0.6279 C.ar 1 UNK -0.0536
29 C20 5.8139 2.0347 -0.2014 C.ar 1 UNK -0.0611
30 C21 3.1581 -1.1375 0.6789 C.ar 1 UNK 0.0028
31 C22 6.2894 0.8416 0.3423 C.ar 1 UNK -0.0612
32 H -5.0881 -1.0476 -0.1092 H 1 UNK 0.1725
33 H1 1.7629 -3.1984 2.3394 H 1 UNK 0.1651
34 H2 -5.7121 1.5488 -0.2565 H 1 UNK 0.0390
35 H3 -4.3798 2.5812 -0.8121 H 1 UNK 0.0390
36 H4 -3.3320 2.4517 1.3519 H 1 UNK 0.0271
37 H5 -4.6169 1.3774 1.9162 H 1 UNK 0.0271
38 H6 -2.5687 -3.0944 -1.9953 H 1 UNK 0.0345
39 H7 -4.1504 -3.1835 -1.2105 H 1 UNK 0.0345
40 H8 -2.3217 2.6762 -0.9800 H 1 UNK 0.1110
41 H9 -1.9501 1.9959 -2.5616 H 1 UNK 0.1110
42 H10 -3.1000 -3.2257 0.9624 H 1 UNK 0.0269
43 H11 -1.5152 -3.0903 0.2071 H 1 UNK 0.0269
44 H12 -6.2417 3.1589 1.6065 H 1 UNK 0.0263
45 H13 -4.9449 4.2316 1.0845 H 1 UNK 0.0263
46 H14 -1.8716 -5.2305 -0.9125 H 1 UNK 0.0263
47 H15 -3.4346 -5.3681 -0.1105 H 1 UNK 0.0263
48 H16 -5.1786 2.9653 3.7933 H 1 UNK 0.0230
49 H17 -5.5131 4.6381 3.4154 H 1 UNK 0.0230
50 H18 -3.8869 4.0168 3.2653 H 1 UNK 0.0230
51 H19 -0.6898 2.4417 0.8444 H 1 UNK 0.0623
52 H20 0.1378 0.8759 -2.9279 H 1 UNK 0.0834
53 H21 -0.7710 -5.2614 1.2640 H 1 UNK 0.0230
54 H22 -1.7527 -6.6906 1.0483 H 1 UNK 0.0230
55 H23 -2.3245 -5.3818 2.0547 H 1 UNK 0.0230
56 H24 1.6614 2.1529 1.4327 H 1 UNK 0.0639
57 H25 4.0999 3.0725 -0.8617 H 1 UNK 0.0624
58 H26 5.7551 -1.0798 1.0299 H 1 UNK 0.0624
59 H27 6.4698 2.8029 -0.4129 H 1 UNK 0.0618
60 H28 7.2971 0.7271 0.5333 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 ar
2 1 10 ar
3 1 13 1
4 2 10 ar
5 2 14 ar
6 3 14 ar
7 4 21 ar
8 4 23 ar
9 5 7 ar
10 5 30 ar
11 6 8 ar
12 6 30 ar
13 7 8 ar
14 9 10 1
15 9 11 1
16 11 16 1
17 12 14 1
18 12 15 1
19 13 17 1
20 15 18 1
21 16 19 1
22 17 20 ar
23 17 21 ar
24 18 22 1
25 20 24 ar
26 23 24 ar
27 23 25 1
28 25 26 ar
29 25 27 ar
30 26 28 ar
31 26 30 1
32 27 29 ar
33 28 31 ar
34 29 31 ar
35 2 32 1
36 7 33 1
37 9 34 1
38 9 35 1
39 11 36 1
40 11 37 1
41 12 38 1
42 12 39 1
43 13 40 1
44 13 41 1
45 15 42 1
46 15 43 1
47 16 44 1
48 16 45 1
49 18 46 1
50 18 47 1
51 19 48 1
52 19 49 1
53 19 50 1
54 20 51 1
55 21 52 1
56 22 53 1
57 22 54 1
58 22 55 1
59 24 56 1
60 27 57 1
61 28 58 1
62 29 59 1
63 31 60 1
@<TRIPOS>MOLECULE
FDBD01146
49 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 13.1399 -1.3500 -1.4124 C.3 1 UNK 0.0788
2 H 12.8345 -1.2173 -2.4293 H 1 UNK 0.0660
3 H1 13.9269 -0.6621 -1.1837 H 1 UNK 0.0660
4 H2 13.4898 -2.3515 -1.2729 H 1 UNK 0.0660
5 O 12.0261 -1.1077 -0.5436 O.3 1 UNK -0.4951
6 C1 11.4736 0.1716 -0.6293 C.ar 1 UNK 0.1208
7 C2 11.9996 1.1301 -1.5024 C.ar 1 UNK -0.0179
8 H3 12.8088 0.8931 -2.0975 H 1 UNK 0.0655
9 C3 11.4355 2.4062 -1.5731 C.ar 1 UNK -0.0323
10 H4 11.8325 3.1108 -2.2141 H 1 UNK 0.0640
11 C4 10.3343 2.7288 -0.7765 C.ar 1 UNK 0.0715
12 N 9.7942 3.9630 -0.8518 N.ar 1 UNK -0.2550
13 C5 8.7290 4.3092 -0.0995 C.ar 1 UNK 0.0286
14 H5 8.3383 5.2615 -0.1733 H 1 UNK 0.0830
15 C6 8.1506 3.3895 0.7784 C.ar 1 UNK -0.0372
16 H6 7.3358 3.6571 1.3524 H 1 UNK 0.0636
17 C7 8.6878 2.1036 0.8703 C.ar 1 UNK -0.0031
18 C8 8.0600 1.0768 1.8097 C.3 1 UNK 0.1232
19 H7 8.7129 0.2335 1.8967 H 1 UNK 0.0701
20 O1 7.8753 1.6466 3.1085 O.3 1 UNK -0.3815
21 H8 7.2845 2.4133 3.0442 H 1 UNK 0.2105
22 C9 6.7067 0.6122 1.2360 C.3 1 UNK 0.0102
23 H9 6.0403 1.4491 1.2172 H 1 UNK 0.0880
24 N1 6.8639 0.1236 -0.1495 N.4 1 UNK 0.2399
25 H10 7.2967 0.8648 -0.7007 H 1 UNK 0.2037
26 C10 7.7386 -1.0642 -0.2057 C.3 1 UNK -0.0249
27 H11 7.7886 -1.4110 -1.2167 H 1 UNK 0.0820
28 H12 8.7157 -0.7993 0.1408 H 1 UNK 0.0820
29 C11 7.1715 -2.1931 0.6840 C.3 1 UNK 0.0203
30 H13 7.8535 -2.3988 1.4824 H 1 UNK 0.0398
31 C12 7.0033 -3.4474 -0.1229 C.2 1 UNK -0.0828
32 H14 6.4002 -3.4371 -0.9603 H 1 UNK 0.0571
33 C13 7.6235 -4.5761 0.2282 C.2 1 UNK -0.1022
34 H15 7.4983 -5.4308 -0.3364 H 1 UNK 0.0532
35 H16 8.2282 -4.5940 1.0643 H 1 UNK 0.0532
36 C14 5.8224 -1.7426 1.2840 C.3 1 UNK -0.0200
37 H17 5.3839 -2.5268 1.8651 H 1 UNK 0.0312
38 C15 4.8775 -1.3364 0.1319 C.3 1 UNK -0.0088
39 H18 4.6890 -2.1848 -0.4923 H 1 UNK 0.0320
40 H19 3.9531 -0.9807 0.5367 H 1 UNK 0.0320
41 C16 5.5400 -0.2166 -0.7036 C.3 1 UNK -0.0312
42 H20 5.6626 -0.5604 -1.7094 H 1 UNK 0.0814
43 H21 4.9163 0.6526 -0.6856 H 1 UNK 0.0814
44 C17 6.0957 -0.4865 2.1362 C.3 1 UNK -0.0032
45 H22 6.7777 -0.7271 2.9248 H 1 UNK 0.0324
46 H23 5.1783 -0.1340 2.5593 H 1 UNK 0.0324
47 C18 9.7993 1.7712 0.0919 C.ar 1 UNK 0.0097
48 C19 10.3763 0.5009 0.1701 C.ar 1 UNK -0.0104
49 H24 9.9892 -0.1986 0.8227 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 5 1
2 5 6 1
3 6 48 ar
4 6 7 ar
5 48 47 ar
6 47 17 ar
7 47 11 ar
8 17 15 ar
9 17 18 1
10 15 13 ar
11 13 12 ar
12 12 11 ar
13 11 9 ar
14 9 7 ar
15 18 22 1
16 18 20 1
17 22 44 1
18 22 24 1
19 44 36 1
20 36 38 1
21 36 29 1
22 38 41 1
23 41 24 1
24 24 26 1
25 26 29 1
26 29 31 1
27 31 33 2
28 1 4 1
29 1 3 1
30 1 2 1
31 48 49 1
32 15 16 1
33 13 14 1
34 9 10 1
35 7 8 1
36 18 19 1
37 22 23 1
38 44 46 1
39 44 45 1
40 36 37 1
41 38 40 1
42 38 39 1
43 41 43 1
44 41 42 1
45 24 25 1
46 26 28 1
47 26 27 1
48 29 30 1
49 31 32 1
50 33 35 1
51 33 34 1
52 20 21 1
@<TRIPOS>MOLECULE
FDBD01147
61 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br -1.4375 -2.2206 -1.6592 Br 1 UNK -0.0457
2 S -5.3758 0.7466 -1.5158 S.O2 1 UNK 0.1411
3 F -3.0662 1.9049 -1.2539 F 1 UNK -0.1491
4 F1 -4.7917 3.1787 -0.8593 F 1 UNK -0.1491
5 F2 -4.1932 1.6787 0.6035 F 1 UNK -0.1491
6 O 3.0195 -1.8665 -1.6303 O.2 1 UNK -0.2638
7 O1 -1.9503 0.2865 1.5107 O.2 1 UNK -0.4536
8 O2 -6.6513 0.7703 -0.8280 O.2 1 UNK -0.1466
9 O3 -5.2997 1.0097 -2.9407 O.2 1 UNK -0.1466
10 N 4.0719 0.8802 -0.1794 N.4 1 UNK -0.1701
11 N1 5.7630 0.2105 1.0945 N.4 1 UNK -0.3035
12 N2 4.4876 -0.7952 -2.9896 N.am 1 UNK -0.3204
13 N3 -4.5254 -0.7119 -1.1913 N.3 1 UNK -0.2122
14 C 6.3711 -2.0661 0.0494 C.3 1 UNK 0.0060
15 C1 7.7745 -2.0994 0.5798 C.3 1 UNK -0.0440
16 C2 7.5316 -2.1110 -0.9011 C.3 1 UNK -0.0440
17 C3 5.5767 -0.7782 0.1698 C.3 1 UNK 0.1010
18 C4 4.5278 -0.3423 -0.6051 C.3 1 UNK 0.2909
19 C5 4.8368 1.1847 0.8453 C.3 1 UNK 0.2589
20 C6 2.9705 1.6549 -0.7591 C.3 1 UNK 0.1783
21 C7 4.6929 2.4353 1.6182 C.3 1 UNK 0.0475
22 C8 3.9535 -1.0397 -1.7207 C.2 1 UNK 0.3078
23 C9 1.6610 1.3181 -0.1249 C.ar 1 UNK 0.0181
24 C10 6.0375 3.1144 1.9017 C.3 1 UNK -0.0541
25 C11 0.8798 0.2871 -0.6645 C.ar 1 UNK -0.0407
26 C12 1.2342 2.0346 0.9962 C.ar 1 UNK -0.0491
27 C13 -0.3500 -0.0169 -0.0550 C.ar 1 UNK 0.0352
28 C14 -0.7396 0.7196 1.0590 C.ar 1 UNK 0.1368
29 C15 0.0150 1.7494 1.6180 C.ar 1 UNK -0.0182
30 C16 -1.3945 -0.9508 -0.2846 C.ar 1 UNK 0.0714
31 C17 -2.3384 -0.7246 0.6903 C.ar 1 UNK 0.1519
32 C18 -3.6080 -1.3136 1.0156 C.3 1 UNK 0.0407
33 C19 -4.6638 -1.3062 0.1039 C.3 1 UNK 0.0586
34 C20 -3.7740 -1.9005 2.2701 C.3 1 UNK -0.0492
35 C21 -5.8853 -1.8859 0.4468 C.3 1 UNK -0.0386
36 C22 -4.9957 -2.4800 2.6129 C.3 1 UNK -0.0610
37 C23 -6.0514 -2.4727 1.7013 C.3 1 UNK -0.0599
38 C24 -4.3132 1.9176 -0.7245 C.3 1 UNK 0.5384
39 H 6.4401 0.2196 1.8091 H 1 UNK 0.1710
40 H1 4.1176 -1.2565 -3.7767 H 1 UNK 0.1454
41 H2 5.2337 -0.1617 -3.0959 H 1 UNK 0.1454
42 H3 -3.9572 -1.1282 -1.8791 H 1 UNK 0.1736
43 H4 5.4916 -2.6571 0.1983 H 1 UNK 0.0365
44 H5 8.1409 -2.9778 1.0687 H 1 UNK 0.0272
45 H6 8.3454 -1.4892 1.2481 H 1 UNK 0.0272
46 H7 7.7745 -1.2512 -1.4899 H 1 UNK 0.0272
47 H8 7.8224 -2.7474 -1.7106 H 1 UNK 0.0272
48 H9 2.9124 1.4439 -1.8065 H 1 UNK 0.1086
49 H10 3.1666 2.6924 -0.5859 H 1 UNK 0.1086
50 H11 4.2206 2.2085 2.5512 H 1 UNK 0.0386
51 H12 4.1069 3.1117 1.0317 H 1 UNK 0.0386
52 H13 6.6498 2.4621 2.4886 H 1 UNK 0.0235
53 H14 5.8710 4.0254 2.4377 H 1 UNK 0.0235
54 H15 6.5303 3.3298 0.9767 H 1 UNK 0.0235
55 H16 1.2009 -0.2383 -1.4926 H 1 UNK 0.0630
56 H17 1.8302 2.7885 1.3723 H 1 UNK 0.0623
57 H18 -0.3088 2.2731 2.4462 H 1 UNK 0.0655
58 H19 -2.9930 -1.9060 2.9446 H 1 UNK 0.0625
59 H20 -6.6663 -1.8806 -0.2278 H 1 UNK 0.0637
60 H21 -5.1185 -2.9142 3.5410 H 1 UNK 0.0618
61 H22 -6.9552 -2.9014 1.9549 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 30 1
2 2 8 2
3 2 9 2
4 2 13 1
5 2 38 1
6 3 38 1
7 4 38 1
8 5 38 1
9 6 22 2
10 7 28 ar
11 7 31 ar
12 10 18 1
13 10 19 1
14 10 20 1
15 11 17 1
16 11 19 1
17 12 22 am
18 13 33 1
19 14 15 1
20 14 16 1
21 14 17 1
22 15 16 1
23 17 18 1
24 18 22 1
25 19 21 1
26 20 23 1
27 21 24 1
28 23 25 ar
29 23 26 ar
30 25 27 ar
31 26 29 ar
32 27 28 ar
33 27 30 ar
34 28 29 ar
35 30 31 ar
36 31 32 1
37 32 33 1
38 32 34 1
39 33 35 1
40 34 36 1
41 35 37 1
42 36 37 1
43 11 39 1
44 12 40 1
45 12 41 1
46 13 42 1
47 14 43 1
48 15 44 1
49 15 45 1
50 16 46 1
51 16 47 1
52 20 48 1
53 20 49 1
54 21 50 1
55 21 51 1
56 24 52 1
57 24 53 1
58 24 54 1
59 25 55 1
60 26 56 1
61 29 57 1
62 34 58 1
63 35 59 1
64 36 60 1
65 37 61 1
@<TRIPOS>MOLECULE
FDBD01148
61 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 5.4164 0.8905 -0.4327 S.3 1 UNK -0.1408
2 S1 4.9579 -1.4103 1.4096 S.3 1 UNK -0.1408
3 O 0.0355 1.7989 -0.6793 O.2 1 UNK -0.2694
4 O1 3.2474 3.8636 1.2268 O.co2 1 UNK -0.5479
5 O2 2.8888 3.1878 -0.9204 O.co2 1 UNK -0.5479
6 O3 -0.9635 -3.1989 0.5472 O.3 1 UNK -0.4610
7 O4 -1.4048 -3.1950 -1.7153 O.2 1 UNK -0.2444
8 N 2.0237 0.7475 -0.1272 N.am 1 UNK -0.2865
9 N1 -1.0013 -0.4460 -1.6458 N.4 1 UNK 0.2457
10 C 4.1723 0.0344 0.6186 C.3 1 UNK 0.0796
11 C1 3.5592 0.9853 1.6616 C.3 1 UNK -0.0037
12 C2 2.4198 1.6854 0.9165 C.3 1 UNK 0.0677
13 C3 2.9598 -0.3764 -0.2234 C.3 1 UNK 0.0394
14 C4 0.8026 0.8396 -0.7798 C.2 1 UNK 0.2641
15 C5 6.8516 -0.1043 0.0460 C.3 1 UNK 0.0041
16 C6 6.3745 -1.5188 0.2920 C.3 1 UNK 0.0041
17 C7 2.8663 2.9698 0.2818 C.2 1 UNK 0.0622
18 C8 0.4467 -0.3283 -1.6650 C.3 1 UNK 0.0530
19 C9 -1.4573 -1.1168 -0.4343 C.3 1 UNK 0.0770
20 C10 0.9553 -0.0855 -3.0718 C.3 1 UNK -0.0129
21 C11 -2.9321 -0.8056 -0.1328 C.3 1 UNK 0.0048
22 C12 -3.2631 0.6817 0.0555 C.3 1 UNK -0.0220
23 C13 -1.2839 -2.6117 -0.6458 C.2 1 UNK 0.3560
24 C14 -4.7277 0.9541 0.2884 C.ar 1 UNK -0.0471
25 C15 -5.5735 1.1929 -0.7949 C.ar 1 UNK -0.0586
26 C16 -5.2371 0.9667 1.5869 C.ar 1 UNK -0.0586
27 C17 -0.7597 -4.6147 0.5036 C.3 1 UNK 0.0899
28 C18 -6.9284 1.4447 -0.5797 C.ar 1 UNK -0.0615
29 C19 -6.5921 1.2183 1.8020 C.ar 1 UNK -0.0615
30 C20 -7.4377 1.4573 0.7187 C.ar 1 UNK -0.0617
31 C21 -0.4152 -5.1063 1.8934 C.3 1 UNK -0.0306
32 H -1.3026 -0.9843 -2.4581 H 1 UNK 0.2030
33 H1 -1.4029 0.4914 -1.6678 H 1 UNK 0.2030
34 H2 4.2845 1.6963 1.9982 H 1 UNK 0.0309
35 H3 3.2184 0.4681 2.5341 H 1 UNK 0.0309
36 H4 1.6262 1.9375 1.5884 H 1 UNK 0.0563
37 H5 3.2477 -0.5383 -1.2411 H 1 UNK 0.0487
38 H6 2.5238 -1.2897 0.1240 H 1 UNK 0.0487
39 H7 7.2880 0.2928 0.9386 H 1 UNK 0.0385
40 H8 7.5909 -0.0891 -0.7274 H 1 UNK 0.0385
41 H9 6.0807 -1.9735 -0.6310 H 1 UNK 0.0385
42 H10 7.1531 -2.1162 0.7184 H 1 UNK 0.0385
43 H11 0.8977 -1.2340 -1.3169 H 1 UNK 0.0947
44 H12 -0.8834 -0.7707 0.3998 H 1 UNK 0.0969
45 H13 0.5249 0.8156 -3.4561 H 1 UNK 0.0289
46 H14 0.6790 -0.9080 -3.6979 H 1 UNK 0.0289
47 H15 2.0211 0.0074 -3.0547 H 1 UNK 0.0289
48 H16 -3.2018 -1.3207 0.7655 H 1 UNK 0.0329
49 H17 -3.4838 -1.1252 -0.9921 H 1 UNK 0.0329
50 H18 -2.9574 1.2093 -0.8237 H 1 UNK 0.0315
51 H19 -2.7421 1.0086 0.9310 H 1 UNK 0.0315
52 H20 -5.1967 1.1833 -1.7556 H 1 UNK 0.0620
53 H21 -4.6115 0.7899 2.3884 H 1 UNK 0.0620
54 H22 0.0434 -4.8410 -0.1663 H 1 UNK 0.0694
55 H23 -1.6505 -5.0977 0.1599 H 1 UNK 0.0694
56 H24 -7.5540 1.6217 -1.3811 H 1 UNK 0.0618
57 H25 -6.9690 1.2276 2.7627 H 1 UNK 0.0618
58 H26 -8.4402 1.6435 0.8779 H 1 UNK 0.0618
59 H27 0.4759 -4.6208 2.2328 H 1 UNK 0.0262
60 H28 -0.2576 -6.1643 1.8686 H 1 UNK 0.0262
61 H29 -1.2204 -4.8812 2.5611 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 10 1
2 1 15 1
3 2 10 1
4 2 16 1
5 3 14 2
6 4 17 ar
7 5 17 ar
8 6 23 1
9 6 27 1
10 7 23 2
11 8 12 1
12 8 13 1
13 8 14 am
14 9 18 1
15 9 19 1
16 10 11 1
17 10 13 1
18 11 12 1
19 12 17 1
20 14 18 1
21 15 16 1
22 18 20 1
23 19 21 1
24 19 23 1
25 21 22 1
26 22 24 1
27 24 25 ar
28 24 26 ar
29 25 28 ar
30 26 29 ar
31 27 31 1
32 28 30 ar
33 29 30 ar
34 9 32 1
35 9 33 1
36 11 34 1
37 11 35 1
38 12 36 1
39 13 37 1
40 13 38 1
41 15 39 1
42 15 40 1
43 16 41 1
44 16 42 1
45 18 43 1
46 19 44 1
47 20 45 1
48 20 46 1
49 20 47 1
50 21 48 1
51 21 49 1
52 22 50 1
53 22 51 1
54 25 52 1
55 26 53 1
56 27 54 1
57 27 55 1
58 28 56 1
59 29 57 1
60 30 58 1
61 31 59 1
62 31 60 1
63 31 61 1
@<TRIPOS>MOLECULE
FDBD01149
52 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.1214 -1.5284 -3.1700 O.2 1 UNK -0.2752
2 N 2.5736 -1.2478 -0.9017 N.am 1 UNK -0.2514
3 N1 3.1634 -0.9203 1.4094 N.ar 1 UNK -0.2170
4 N2 4.4247 1.0074 2.1061 N.ar 1 UNK -0.2371
5 N3 -2.4495 2.4034 0.6035 N.ar 1 UNK -0.5633
6 N4 -2.9342 1.9377 -1.5588 N.ar 1 UNK -0.1550
7 N5 -1.7763 3.1530 -0.2807 N.ar 1 UNK -0.3597
8 N6 -2.0319 2.9111 -1.5740 N.ar 1 UNK -0.0878
9 C 3.8327 1.2123 -1.6173 C.3 1 UNK -0.0144
10 C1 3.8612 0.6943 -0.2185 C.ar 1 UNK 0.0144
11 C2 3.8071 0.0524 -2.5929 C.3 1 UNK 0.0287
12 C3 3.2187 -0.4894 0.1253 C.ar 1 UNK 0.1347
13 C4 1.7213 -2.3541 -0.4783 C.3 1 UNK 0.0462
14 C5 2.7280 -0.9591 -2.2604 C.2 1 UNK 0.2215
15 C6 4.4402 1.4069 0.8201 C.ar 1 UNK 0.0467
16 C7 0.2989 -1.9131 -0.2559 C.ar 1 UNK -0.0296
17 C8 3.7771 -0.1482 2.3268 C.ar 1 UNK 0.1283
18 C9 -0.6029 -1.9574 -1.3098 C.ar 1 UNK -0.0565
19 C10 -0.0900 -1.4683 0.9998 C.ar 1 UNK -0.0565
20 C11 5.1228 2.7127 0.5732 C.3 1 UNK -0.0219
21 C12 -2.3230 -1.0998 0.1540 C.ar 1 UNK -0.0173
22 C13 -1.9206 -1.5486 -1.1039 C.ar 1 UNK -0.0537
23 C14 -1.4077 -1.0596 1.2058 C.ar 1 UNK -0.0537
24 C15 -3.6900 -0.6766 0.3678 C.ar 1 UNK -0.0104
25 C16 3.7275 -0.6260 3.7382 C.3 1 UNK -0.0045
26 C17 -4.0894 0.6483 0.1752 C.ar 1 UNK -0.0111
27 C18 -4.6260 -1.6290 0.7777 C.ar 1 UNK -0.0535
28 C19 -5.4169 1.0182 0.3913 C.ar 1 UNK -0.0537
29 C20 -5.9535 -1.2590 0.9939 C.ar 1 UNK -0.0611
30 C21 -3.1576 1.6623 -0.2464 C.ar 1 UNK 0.0027
31 C22 -6.3490 0.0646 0.8006 C.ar 1 UNK -0.0612
32 H -1.1318 3.8410 0.0033 H 1 UNK 0.1651
33 H1 4.7049 1.8063 -1.7942 H 1 UNK 0.0319
34 H2 2.9560 1.8100 -1.7553 H 1 UNK 0.0319
35 H3 4.7575 -0.4385 -2.5681 H 1 UNK 0.0362
36 H4 3.5952 0.4479 -3.5643 H 1 UNK 0.0362
37 H5 2.1056 -2.7569 0.4355 H 1 UNK 0.0518
38 H6 1.7229 -3.0902 -1.2548 H 1 UNK 0.0518
39 H7 -0.3009 -2.2903 -2.2388 H 1 UNK 0.0621
40 H8 0.5904 -1.4401 1.7752 H 1 UNK 0.0621
41 H9 5.4999 3.0984 1.4973 H 1 UNK 0.0293
42 H10 4.4240 3.4071 0.1555 H 1 UNK 0.0293
43 H11 5.9334 2.5678 -0.1101 H 1 UNK 0.0293
44 H12 -2.5977 -1.5782 -1.8822 H 1 UNK 0.0624
45 H13 -1.7054 -0.7275 2.1364 H 1 UNK 0.0624
46 H14 3.1885 -1.5492 3.7835 H 1 UNK 0.0308
47 H15 3.2349 0.1048 4.3450 H 1 UNK 0.0308
48 H16 4.7235 -0.7765 4.0990 H 1 UNK 0.0308
49 H17 -4.3348 -2.6086 0.9209 H 1 UNK 0.0624
50 H18 -5.7094 1.9975 0.2483 H 1 UNK 0.0624
51 H19 -6.6430 -1.9646 1.2969 H 1 UNK 0.0618
52 H20 -7.3311 0.3383 0.9604 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 14 2
2 2 12 1
3 2 13 1
4 2 14 am
5 3 12 ar
6 3 17 ar
7 4 15 ar
8 4 17 ar
9 5 7 ar
10 5 30 ar
11 6 8 ar
12 6 30 ar
13 7 8 ar
14 9 10 1
15 9 11 1
16 10 12 ar
17 10 15 ar
18 11 14 1
19 13 16 1
20 15 20 1
21 16 18 ar
22 16 19 ar
23 17 25 1
24 18 22 ar
25 19 23 ar
26 21 22 ar
27 21 23 ar
28 21 24 1
29 24 26 ar
30 24 27 ar
31 26 28 ar
32 26 30 1
33 27 29 ar
34 28 31 ar
35 29 31 ar
36 7 32 1
37 9 33 1
38 9 34 1
39 11 35 1
40 11 36 1
41 13 37 1
42 13 38 1
43 18 39 1
44 19 40 1
45 20 41 1
46 20 42 1
47 20 43 1
48 22 44 1
49 23 45 1
50 25 46 1
51 25 47 1
52 25 48 1
53 27 49 1
54 28 50 1
55 29 51 1
56 31 52 1
@<TRIPOS>MOLECULE
FDBD01150
34 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.3250 -1.3519 -2.0729 O.2 1 UNK -0.2742
2 O1 0.0855 1.3870 1.7339 O.2 1 UNK -0.2742
3 O2 3.6986 -1.3547 1.0378 O.2 1 UNK -0.2520
4 N 2.0547 -1.2780 -0.5677 N.am 1 UNK -0.2390
5 N1 1.9347 0.0897 1.3342 N.am 1 UNK -0.2390
6 C 0.3627 0.4975 -0.5049 C.3 1 UNK 0.1232
7 C1 -1.1643 0.5680 -0.6517 C.3 1 UNK -0.0304
8 C2 -1.8450 -0.6247 0.0241 C.3 1 UNK -0.0493
9 C3 1.0035 1.6524 -1.2953 C.3 1 UNK -0.0334
10 C4 -3.3828 -0.5660 -0.0319 C.3 1 UNK -0.0467
11 C5 0.8745 -0.8018 -1.1187 C.2 1 UNK 0.2354
12 C6 0.7435 0.6930 0.9593 C.2 1 UNK 0.2354
13 C7 0.5790 2.9916 -0.7360 C.3 1 UNK -0.0639
14 C8 -3.8763 0.7316 0.6129 C.3 1 UNK -0.0627
15 C9 -4.0387 -1.7647 0.6550 C.3 1 UNK -0.0627
16 C10 2.6453 -0.8690 0.6219 C.2 1 UNK 0.3122
17 H 2.5241 -1.9805 -1.0731 H 1 UNK 0.1591
18 H1 2.3176 0.3704 2.1966 H 1 UNK 0.1591
19 H2 -1.4145 0.5683 -1.6920 H 1 UNK 0.0280
20 H3 -1.5074 1.4644 -0.1788 H 1 UNK 0.0280
21 H4 -1.5440 -0.6496 1.0506 H 1 UNK 0.0268
22 H5 -1.5436 -1.5026 -0.5082 H 1 UNK 0.0268
23 H6 0.6983 1.5878 -2.3188 H 1 UNK 0.0277
24 H7 2.0675 1.5712 -1.2160 H 1 UNK 0.0277
25 H8 -3.6643 -0.5954 -1.0638 H 1 UNK 0.0295
26 H9 -0.4842 3.0876 -0.8085 H 1 UNK 0.0230
27 H10 1.0468 3.7756 -1.2940 H 1 UNK 0.0230
28 H11 0.8741 3.0592 0.2903 H 1 UNK 0.0230
29 H12 -3.5892 0.7494 1.6435 H 1 UNK 0.0232
30 H13 -4.9425 0.7837 0.5387 H 1 UNK 0.0232
31 H14 -3.4423 1.5687 0.1072 H 1 UNK 0.0232
32 H15 -3.7781 -1.7677 1.6928 H 1 UNK 0.0232
33 H16 -3.6952 -2.6694 0.1984 H 1 UNK 0.0232
34 H17 -5.1017 -1.6957 0.5544 H 1 UNK 0.0232
@<TRIPOS>BOND
1 1 11 2
2 2 12 2
3 3 16 2
4 4 11 am
5 4 16 am
6 5 12 am
7 5 16 am
8 6 7 1
9 6 9 1
10 6 11 1
11 6 12 1
12 7 8 1
13 8 10 1
14 9 13 1
15 10 14 1
16 10 15 1
17 4 17 1
18 5 18 1
19 7 19 1
20 7 20 1
21 8 21 1
22 8 22 1
23 9 23 1
24 9 24 1
25 10 25 1
26 13 26 1
27 13 27 1
28 13 28 1
29 14 29 1
30 14 30 1
31 14 31 1
32 15 32 1
33 15 33 1
34 15 34 1
@<TRIPOS>MOLECULE
FDBD01151
29 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6839 -1.4419 1.6648 O.2 1 UNK -0.2742
2 O1 0.0842 1.0608 -2.2335 O.2 1 UNK -0.2742
3 O2 3.5807 -0.7628 0.1131 O.2 1 UNK -0.2520
4 N 1.4517 -1.0184 0.9421 N.am 1 UNK -0.2390
5 N1 1.8355 0.2323 -1.0048 N.am 1 UNK -0.2390
6 C -0.3885 0.3220 0.0272 C.3 1 UNK 0.1290
7 C1 -0.3609 1.6144 0.8627 C.3 1 UNK -0.0240
8 C2 -1.8272 0.0461 -0.4334 C.3 1 UNK -0.0123
9 C3 0.0808 -0.8084 0.9377 C.2 1 UNK 0.2360
10 C4 0.5001 0.5578 -1.1900 C.2 1 UNK 0.2360
11 C5 -0.7856 2.8038 0.0096 C.3 1 UNK -0.0613
12 C6 -1.2603 1.4727 2.0848 C.3 1 UNK -0.0613
13 C7 -1.9187 -1.2751 -1.1217 C.2 1 UNK -0.0897
14 C8 2.3756 -0.5187 0.0322 C.2 1 UNK 0.3122
15 C9 -2.6834 -2.2846 -0.6910 C.2 1 UNK -0.1026
16 H 1.8082 -1.5813 1.6669 H 1 UNK 0.1591
17 H1 2.4681 0.5691 -1.6798 H 1 UNK 0.1591
18 H2 0.6393 1.7861 1.2018 H 1 UNK 0.0310
19 H3 -2.1327 0.8163 -1.1104 H 1 UNK 0.0322
20 H4 -2.4654 0.0306 0.4253 H 1 UNK 0.0322
21 H5 -1.7852 2.6526 -0.3408 H 1 UNK 0.0233
22 H6 -0.1248 2.8969 -0.8268 H 1 UNK 0.0233
23 H7 -0.7450 3.6970 0.5974 H 1 UNK 0.0233
24 H8 -2.2677 1.3000 1.7682 H 1 UNK 0.0233
25 H9 -1.2178 2.3708 2.6650 H 1 UNK 0.0233
26 H10 -0.9269 0.6479 2.6793 H 1 UNK 0.0233
27 H11 -1.3607 -1.4178 -1.9780 H 1 UNK 0.0567
28 H12 -3.2531 -2.1728 0.1622 H 1 UNK 0.0532
29 H13 -2.7037 -3.1752 -1.2120 H 1 UNK 0.0532
@<TRIPOS>BOND
1 1 9 2
2 2 10 2
3 3 14 2
4 4 9 am
5 4 14 am
6 5 10 am
7 5 14 am
8 6 7 1
9 6 8 1
10 6 9 1
11 6 10 1
12 7 11 1
13 7 12 1
14 8 13 1
15 13 15 2
16 4 16 1
17 5 17 1
18 7 18 1
19 8 19 1
20 8 20 1
21 11 21 1
22 11 22 1
23 11 23 1
24 12 24 1
25 12 25 1
26 12 26 1
27 13 27 1
28 15 28 1
29 15 29 1
@<TRIPOS>MOLECULE
FDBD01152
31 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.0939 -1.1632 -2.1335 O.2 1 UNK -0.2742
2 O1 -0.0231 1.2856 1.8726 O.2 1 UNK -0.2742
3 O2 3.4104 -1.5640 0.8017 O.2 1 UNK -0.2520
4 N 1.7027 -1.2869 -0.7123 N.am 1 UNK -0.2390
5 N1 1.7377 -0.0641 1.2891 N.am 1 UNK -0.2390
6 C 0.1081 0.5572 -0.4367 C.3 1 UNK 0.1232
7 C1 -1.4183 0.7114 -0.5039 C.3 1 UNK -0.0306
8 C2 0.7712 1.7373 -1.1695 C.3 1 UNK -0.0334
9 C3 -2.1145 -0.4578 0.1798 C.3 1 UNK -0.0519
10 C4 0.5249 -0.7143 -1.1690 C.2 1 UNK 0.2354
11 C5 0.5634 0.6221 1.0178 C.2 1 UNK 0.2354
12 C6 -3.6326 -0.2856 0.1370 C.3 1 UNK -0.0559
13 C7 0.4411 3.0486 -0.4928 C.3 1 UNK -0.0639
14 C8 2.3659 -0.9983 0.4743 C.2 1 UNK 0.3122
15 C9 -4.3432 -1.4279 0.8452 C.3 1 UNK -0.0653
16 H 2.1125 -1.9705 -1.2902 H 1 UNK 0.1591
17 H1 2.1725 0.1314 2.1505 H 1 UNK 0.1591
18 H2 -1.7216 0.7484 -1.5293 H 1 UNK 0.0280
19 H3 -1.6927 1.6143 0.0005 H 1 UNK 0.0280
20 H4 0.4178 1.7656 -2.1790 H 1 UNK 0.0277
21 H5 1.8321 1.5997 -1.1479 H 1 UNK 0.0277
22 H6 -1.7957 -0.5080 1.2000 H 1 UNK 0.0266
23 H7 -1.8569 -1.3594 -0.3356 H 1 UNK 0.0266
24 H8 -3.9507 -0.2581 -0.8842 H 1 UNK 0.0263
25 H9 -3.8812 0.6265 0.6381 H 1 UNK 0.0263
26 H10 -0.6180 3.2004 -0.5066 H 1 UNK 0.0230
27 H11 0.9230 3.8498 -1.0132 H 1 UNK 0.0230
28 H12 0.7847 3.0236 0.5202 H 1 UNK 0.0230
29 H13 -4.1072 -2.3511 0.3585 H 1 UNK 0.0230
30 H14 -5.4004 -1.2664 0.8105 H 1 UNK 0.0230
31 H15 -4.0221 -1.4701 1.8650 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 10 2
2 2 11 2
3 3 14 2
4 4 10 am
5 4 14 am
6 5 11 am
7 5 14 am
8 6 7 1
9 6 8 1
10 6 10 1
11 6 11 1
12 7 9 1
13 8 13 1
14 9 12 1
15 12 15 1
16 4 16 1
17 5 17 1
18 7 18 1
19 7 19 1
20 8 20 1
21 8 21 1
22 9 22 1
23 9 23 1
24 12 24 1
25 12 25 1
26 13 26 1
27 13 27 1
28 13 28 1
29 15 29 1
30 15 30 1
31 15 31 1
@<TRIPOS>MOLECULE
FDBD01153
36 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.3212 -0.2391 2.3537 O.2 1 UNK -0.2739
2 O1 1.0765 1.3599 -2.1144 O.2 1 UNK -0.2739
3 O2 3.5194 -2.0939 -0.3533 O.2 1 UNK -0.2520
4 N 1.9058 -1.1438 0.9742 N.am 1 UNK -0.2387
5 N1 2.2762 -0.3622 -1.2044 N.am 1 UNK -0.2387
6 C 0.5022 0.6969 0.1356 C.3 1 UNK 0.1440
7 C1 -0.9119 0.3385 -0.2264 C.2 1 UNK -0.0499
8 C2 -1.1259 -1.0685 -0.7238 C.3 1 UNK -0.0303
9 C3 -2.1370 -1.8784 0.0882 C.3 1 UNK -0.0493
10 C4 0.5845 2.1367 0.6604 C.3 1 UNK -0.0296
11 C5 -3.5944 -1.5121 -0.1824 C.3 1 UNK -0.0525
12 C6 -4.0017 -0.1208 0.2962 C.3 1 UNK -0.0496
13 C7 -1.8989 1.2451 -0.1244 C.2 1 UNK -0.0833
14 C8 -3.3389 1.0202 -0.4715 C.3 1 UNK -0.0345
15 C9 0.8877 -0.2508 1.2587 C.2 1 UNK 0.2395
16 C10 1.2972 0.6147 -1.1574 C.2 1 UNK 0.2395
17 C11 2.0115 2.5149 0.9960 C.3 1 UNK -0.0636
18 C12 2.6265 -1.2574 -0.2050 C.2 1 UNK 0.3122
19 H 2.1466 -1.7719 1.6930 H 1 UNK 0.1591
20 H1 2.7832 -0.4295 -2.0456 H 1 UNK 0.1591
21 H2 -0.1866 -1.5802 -0.6948 H 1 UNK 0.0310
22 H3 -1.5251 -0.9853 -1.7130 H 1 UNK 0.0310
23 H4 -1.9382 -1.7183 1.1273 H 1 UNK 0.0268
24 H5 -2.0176 -2.9008 -0.2041 H 1 UNK 0.0268
25 H6 -0.0160 2.2220 1.5419 H 1 UNK 0.0280
26 H7 0.2289 2.7970 -0.1028 H 1 UNK 0.0280
27 H8 -4.2157 -2.2297 0.3116 H 1 UNK 0.0265
28 H9 -3.7139 -1.5130 -1.2457 H 1 UNK 0.0265
29 H10 -3.7369 -0.0296 1.3289 H 1 UNK 0.0268
30 H11 -5.0552 -0.0334 0.1310 H 1 UNK 0.0268
31 H12 -1.6414 2.1814 0.2248 H 1 UNK 0.0572
32 H13 -3.8779 1.9209 -0.2637 H 1 UNK 0.0307
33 H14 -3.3648 0.7479 -1.5059 H 1 UNK 0.0307
34 H15 2.3831 1.8633 1.7590 H 1 UNK 0.0230
35 H16 2.0398 3.5259 1.3454 H 1 UNK 0.0230
36 H17 2.6201 2.4228 0.1208 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 15 2
2 2 16 2
3 3 18 2
4 4 15 am
5 4 18 am
6 5 16 am
7 5 18 am
8 6 7 1
9 6 10 1
10 6 15 1
11 6 16 1
12 7 8 1
13 7 13 2
14 8 9 1
15 9 11 1
16 10 17 1
17 11 12 1
18 12 14 1
19 13 14 1
20 4 19 1
21 5 20 1
22 8 21 1
23 8 22 1
24 9 23 1
25 9 24 1
26 10 25 1
27 10 26 1
28 11 27 1
29 11 28 1
30 12 29 1
31 12 30 1
32 13 31 1
33 14 32 1
34 14 33 1
35 17 34 1
36 17 35 1
37 17 36 1
@<TRIPOS>MOLECULE
FDBD01154
33 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.4371 -2.0761 1.0377 O.2 1 UNK -0.2737
2 O1 0.0207 2.6311 0.2825 O.2 1 UNK -0.2739
3 O2 3.6854 0.3747 -1.2206 O.2 1 UNK -0.2518
4 N 2.0802 -0.8819 -0.0842 N.am 1 UNK -0.2277
5 N1 1.8328 1.4403 -0.4392 N.am 1 UNK -0.2386
6 C 0.0895 0.2871 0.8360 C.3 1 UNK 0.1417
7 C1 -1.2605 0.0633 0.2140 C.2 1 UNK -0.0501
8 C2 -1.2823 -0.1044 -1.2853 C.3 1 UNK -0.0303
9 C3 -2.6835 0.0000 -1.8932 C.3 1 UNK -0.0490
10 C4 -3.7047 -0.7660 -1.0607 C.3 1 UNK -0.0493
11 C5 -3.7454 -0.2433 0.3754 C.3 1 UNK -0.0345
12 C6 -2.3838 0.0138 0.9509 C.2 1 UNK -0.0833
13 C7 0.8681 -0.9992 0.6114 C.2 1 UNK 0.2416
14 C8 -0.0255 0.5153 2.3499 C.3 1 UNK -0.0389
15 C9 0.6212 1.5570 0.2113 C.2 1 UNK 0.2393
16 C10 2.6100 0.3034 -0.6192 C.2 1 UNK 0.3146
17 C11 2.8405 -2.1150 -0.2666 C.3 1 UNK 0.0124
18 H 2.1930 2.2709 -0.8259 H 1 UNK 0.1591
19 H1 -0.8809 -1.0671 -1.5239 H 1 UNK 0.0310
20 H2 -0.7006 0.6928 -1.6988 H 1 UNK 0.0310
21 H3 -2.6655 -0.4058 -2.8831 H 1 UNK 0.0268
22 H4 -2.9680 1.0313 -1.9129 H 1 UNK 0.0268
23 H5 -3.4390 -1.8024 -1.0482 H 1 UNK 0.0268
24 H6 -4.6713 -0.6315 -1.4994 H 1 UNK 0.0268
25 H7 -4.2415 -0.9678 0.9868 H 1 UNK 0.0307
26 H8 -4.2646 0.6922 0.3582 H 1 UNK 0.0307
27 H9 -2.3052 0.1609 1.9693 H 1 UNK 0.0572
28 H10 -0.4007 -0.3714 2.8168 H 1 UNK 0.0247
29 H11 -0.6952 1.3283 2.5382 H 1 UNK 0.0247
30 H12 0.9393 0.7480 2.7498 H 1 UNK 0.0247
31 H13 2.3165 -2.9281 0.1909 H 1 UNK 0.0434
32 H14 3.8036 -2.0107 0.1877 H 1 UNK 0.0434
33 H15 2.9585 -2.3099 -1.3121 H 1 UNK 0.0434
@<TRIPOS>BOND
1 1 13 2
2 2 15 2
3 3 16 2
4 4 13 am
5 4 16 am
6 4 17 1
7 5 15 am
8 5 16 am
9 6 7 1
10 6 13 1
11 6 14 1
12 6 15 1
13 7 8 1
14 7 12 2
15 8 9 1
16 9 10 1
17 10 11 1
18 11 12 1
19 5 18 1
20 8 19 1
21 8 20 1
22 9 21 1
23 9 22 1
24 10 23 1
25 10 24 1
26 11 25 1
27 11 26 1
28 12 27 1
29 14 28 1
30 14 29 1
31 14 30 1
32 17 31 1
33 17 32 1
34 17 33 1
@<TRIPOS>MOLECULE
FDBD01156
49 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.9057 0.9012 -1.1250 O.3 1 UNK -0.3760
2 O1 5.9913 -0.0683 -0.1179 O.3 1 UNK -0.4951
3 C -2.5327 0.4318 -0.5894 C.3 1 UNK 0.0111
4 C1 -1.9058 -0.7710 0.1517 C.3 1 UNK -0.0286
5 C2 -0.4064 -0.9117 -0.1214 C.3 1 UNK -0.0305
6 C3 -4.0343 0.2399 -0.2179 C.3 1 UNK 0.1317
7 C4 0.3199 0.3749 0.3741 C.3 1 UNK -0.0125
8 C5 -1.8437 1.7137 -0.0884 C.3 1 UNK -0.0433
9 C6 -2.8297 -1.9319 -0.2077 C.3 1 UNK -0.0458
10 C7 -0.3116 1.6493 -0.2460 C.3 1 UNK -0.0453
11 C8 -4.2283 -1.2939 -0.3393 C.3 1 UNK -0.0118
12 C9 0.2044 -2.1277 0.5789 C.3 1 UNK -0.0454
13 C10 -2.3711 0.3661 -2.1373 C.3 1 UNK -0.0558
14 C11 1.8326 0.2564 0.2064 C.ar 1 UNK -0.0406
15 C12 1.6583 -2.2967 0.1488 C.3 1 UNK -0.0270
16 C13 2.4502 -1.0120 0.1435 C.ar 1 UNK -0.0405
17 C14 -4.3708 0.6793 1.1507 C.1 1 UNK -0.0704
18 C15 2.6557 1.3966 0.1998 C.ar 1 UNK -0.0546
19 C16 3.8479 -1.1057 0.0222 C.ar 1 UNK -0.0165
20 C17 4.0438 1.2889 0.0890 C.ar 1 UNK -0.0197
21 C18 4.6399 0.0383 -0.0054 C.ar 1 UNK 0.1204
22 C19 -4.6445 1.0362 2.2637 C.1 1 UNK -0.1163
23 C20 6.7404 1.1464 -0.1330 C.3 1 UNK 0.0788
24 H -4.6993 0.6245 -2.0315 H 1 UNK 0.2114
25 H1 -1.8686 -0.6825 1.2174 H 1 UNK 0.0310
26 H2 -0.2800 -1.0476 -1.1752 H 1 UNK 0.0310
27 H3 0.1698 0.4792 1.4284 H 1 UNK 0.0352
28 H4 -2.0785 1.8494 0.9467 H 1 UNK 0.0272
29 H5 -2.2011 2.5316 -0.6785 H 1 UNK 0.0272
30 H6 -2.8238 -2.6719 0.5651 H 1 UNK 0.0269
31 H7 -2.5253 -2.4283 -1.1054 H 1 UNK 0.0269
32 H8 -0.0771 1.6703 -1.2898 H 1 UNK 0.0271
33 H9 0.0948 2.4893 0.2775 H 1 UNK 0.0271
34 H10 -4.6562 -1.5370 -1.2894 H 1 UNK 0.0303
35 H11 -4.8895 -1.6585 0.4189 H 1 UNK 0.0303
36 H12 -0.3484 -3.0047 0.3141 H 1 UNK 0.0271
37 H13 0.1644 -1.9819 1.6382 H 1 UNK 0.0271
38 H14 -2.8438 -0.5193 -2.5080 H 1 UNK 0.0236
39 H15 -1.3308 0.3461 -2.3868 H 1 UNK 0.0236
40 H16 -2.8277 1.2264 -2.5804 H 1 UNK 0.0236
41 H17 1.6713 -2.7040 -0.8405 H 1 UNK 0.0313
42 H18 2.1203 -2.9422 0.8663 H 1 UNK 0.0313
43 H19 2.2256 2.3314 0.2784 H 1 UNK 0.0622
44 H20 4.2921 -2.0346 -0.0472 H 1 UNK 0.0657
45 H21 4.6273 2.1400 0.0773 H 1 UNK 0.0654
46 H22 -4.8711 1.3317 3.1853 H 1 UNK 0.1229
47 H23 7.7825 0.9217 -0.2250 H 1 UNK 0.0660
48 H24 6.5701 1.6818 0.7776 H 1 UNK 0.0660
49 H25 6.4303 1.7464 -0.9629 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 6 1
2 2 21 1
3 2 23 1
4 3 4 1
5 3 6 1
6 3 8 1
7 3 13 1
8 4 5 1
9 4 9 1
10 5 7 1
11 5 12 1
12 6 11 1
13 6 17 1
14 7 10 1
15 7 14 1
16 8 10 1
17 9 11 1
18 12 15 1
19 14 16 ar
20 14 18 ar
21 15 16 1
22 16 19 ar
23 17 22 3
24 18 20 ar
25 19 21 ar
26 20 21 ar
27 1 24 1
28 4 25 1
29 5 26 1
30 7 27 1
31 8 28 1
32 8 29 1
33 9 30 1
34 9 31 1
35 10 32 1
36 10 33 1
37 11 34 1
38 11 35 1
39 12 36 1
40 12 37 1
41 13 38 1
42 13 39 1
43 13 40 1
44 15 41 1
45 15 42 1
46 18 43 1
47 19 44 1
48 20 45 1
49 22 46 1
50 23 47 1
51 23 48 1
52 23 49 1
@<TRIPOS>MOLECULE
FDBD01157
51 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.1434 -0.6152 0.1628 O.3 1 UNK -0.4889
2 O1 -0.7840 1.5115 1.8850 O.3 1 UNK -0.3831
3 N -3.6636 -0.2732 0.4001 N.4 1 UNK 0.2327
4 C 2.1930 1.0028 -0.2197 C.3 1 UNK -0.0124
5 C1 3.0374 1.6576 0.8881 C.3 1 UNK -0.0461
6 C2 2.7062 1.6028 -1.5452 C.3 1 UNK -0.0461
7 C3 3.6204 2.9055 0.2426 C.3 1 UNK -0.0525
8 C4 3.9184 2.4499 -1.1749 C.3 1 UNK -0.0525
9 C5 2.2296 -0.5080 -0.1592 C.ar 1 UNK -0.0026
10 C6 1.0647 -1.2454 0.0284 C.ar 1 UNK 0.1240
11 C7 3.4518 -1.1665 -0.2943 C.ar 1 UNK -0.0548
12 C8 -4.6037 0.1097 -0.6585 C.3 1 UNK -0.0203
13 C9 -1.6738 0.4058 1.7059 C.3 1 UNK 0.1285
14 C10 -2.6763 0.7723 0.6091 C.3 1 UNK -0.0033
15 C11 -0.8493 -0.8376 1.3797 C.3 1 UNK 0.1204
16 C12 1.1102 -2.6353 0.0823 C.ar 1 UNK -0.0197
17 C13 3.5032 -2.5594 -0.2409 C.ar 1 UNK -0.0613
18 C14 -3.8346 0.3301 -1.9665 C.3 1 UNK -0.0193
19 C15 -5.3107 1.4029 -0.2390 C.3 1 UNK -0.0193
20 C16 -5.6279 -1.0166 -0.8333 C.3 1 UNK -0.0193
21 C17 2.3324 -3.2938 -0.0526 C.ar 1 UNK -0.0583
22 H -1.2964 2.3084 2.0930 H 1 UNK 0.2102
23 H1 -3.1881 -1.1345 0.1309 H 1 UNK 0.2020
24 H2 -4.1830 -0.4134 1.2667 H 1 UNK 0.2020
25 H3 1.1506 1.2153 -0.1053 H 1 UNK 0.0350
26 H4 3.8174 0.9984 1.2074 H 1 UNK 0.0271
27 H5 2.4575 1.8851 1.7581 H 1 UNK 0.0271
28 H6 1.9503 2.2110 -1.9964 H 1 UNK 0.0271
29 H7 2.9594 0.8398 -2.2513 H 1 UNK 0.0271
30 H8 4.5141 3.2154 0.7428 H 1 UNK 0.0265
31 H9 2.9627 3.7484 0.2849 H 1 UNK 0.0265
32 H10 4.0134 3.2882 -1.8330 H 1 UNK 0.0265
33 H11 4.8397 1.9112 -1.2520 H 1 UNK 0.0265
34 H12 4.3180 -0.6232 -0.4338 H 1 UNK 0.0622
35 H13 -2.2319 0.1875 2.5923 H 1 UNK 0.0681
36 H14 -3.1814 1.6728 0.8901 H 1 UNK 0.0841
37 H15 -2.1336 0.9006 -0.3041 H 1 UNK 0.0841
38 H16 -0.1529 -1.0246 2.1702 H 1 UNK 0.0725
39 H17 -1.4950 -1.6844 1.2754 H 1 UNK 0.0725
40 H18 0.2428 -3.1768 0.2216 H 1 UNK 0.0654
41 H19 4.4075 -3.0466 -0.3407 H 1 UNK 0.0618
42 H20 -3.1229 1.1179 -1.8333 H 1 UNK 0.0287
43 H21 -4.5207 0.5968 -2.7431 H 1 UNK 0.0287
44 H22 -3.3235 -0.5705 -2.2359 H 1 UNK 0.0287
45 H23 -4.5874 2.1823 -0.1197 H 1 UNK 0.0287
46 H24 -5.8216 1.2456 0.6879 H 1 UNK 0.0287
47 H25 -6.0168 1.6838 -0.9922 H 1 UNK 0.0287
48 H26 -5.1244 -1.9142 -1.1260 H 1 UNK 0.0287
49 H27 -6.3348 -0.7419 -1.5881 H 1 UNK 0.0287
50 H28 -6.1396 -1.1802 0.0921 H 1 UNK 0.0287
51 H29 2.3704 -4.3243 -0.0131 H 1 UNK 0.0619
@<TRIPOS>BOND
1 1 10 1
2 1 15 1
3 2 13 1
4 3 12 1
5 3 14 1
6 4 5 1
7 4 6 1
8 4 9 1
9 5 7 1
10 6 8 1
11 7 8 1
12 9 10 ar
13 9 11 ar
14 10 16 ar
15 11 17 ar
16 12 18 1
17 12 19 1
18 12 20 1
19 13 14 1
20 13 15 1
21 16 21 ar
22 17 21 ar
23 2 22 1
24 3 23 1
25 3 24 1
26 4 25 1
27 5 26 1
28 5 27 1
29 6 28 1
30 6 29 1
31 7 30 1
32 7 31 1
33 8 32 1
34 8 33 1
35 11 34 1
36 13 35 1
37 14 36 1
38 14 37 1
39 15 38 1
40 15 39 1
41 16 40 1
42 17 41 1
43 18 42 1
44 18 43 1
45 18 44 1
46 19 45 1
47 19 46 1
48 19 47 1
49 20 48 1
50 20 49 1
51 20 50 1
52 21 51 1
@<TRIPOS>MOLECULE
FDBD01158
125 128 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 4.4685 -4.5306 -3.4097 O.3 1 UNK -0.3603
2 O1 8.0215 -1.5835 -0.4245 O.3 1 UNK -0.3438
3 O2 6.1886 2.0258 -0.1622 O.3 1 UNK -0.3468
4 O3 7.3427 -3.4801 0.7722 O.3 1 UNK -0.3445
5 O4 2.3001 -2.9181 -2.5268 O.2 1 UNK -0.2938
6 O5 1.5310 -2.7576 0.3394 O.3 1 UNK -0.4604
7 O6 3.7679 1.4549 1.5255 O.3 1 UNK -0.4610
8 O7 10.7407 -2.2443 -0.0142 O.3 1 UNK -0.4506
9 O8 7.1157 4.0980 -0.7182 O.3 1 UNK -0.3445
10 O9 5.4369 1.4940 2.9884 O.2 1 UNK -0.2504
11 O10 10.7057 3.0593 1.2501 O.3 1 UNK -0.3759
12 O11 10.4909 5.5485 -0.3419 O.3 1 UNK -0.4563
13 O12 -0.2243 -1.3410 0.5325 O.2 1 UNK -0.2512
14 O13 9.9434 -0.2870 0.8055 O.2 1 UNK -0.2512
15 O14 10.7704 5.8308 1.8840 O.2 1 UNK -0.2512
16 N 11.3364 -4.4011 1.8855 N.4 1 UNK 0.2359
17 C 4.6259 -3.3023 -2.7536 C.3 1 UNK 0.1508
18 C1 5.6942 -2.3653 -3.3506 C.3 1 UNK -0.0096
19 C2 6.9698 -2.3793 -2.4872 C.3 1 UNK -0.0140
20 C3 6.7965 -1.5986 -1.1638 C.3 1 UNK 0.0694
21 C4 5.1900 -4.6833 -2.2133 C.3 1 UNK 0.0850
22 C5 6.2678 -0.1569 -1.3416 C.3 1 UNK 0.0100
23 C6 3.4112 -2.7812 -2.0412 C.2 1 UNK 0.1734
24 C7 6.4493 0.6230 -0.0202 C.3 1 UNK 0.0792
25 C8 3.6257 -2.0890 -0.7228 C.3 1 UNK 0.0550
26 C9 8.1843 -1.8783 -3.2937 C.3 1 UNK -0.0599
27 C10 2.2778 -1.6215 -0.1288 C.3 1 UNK 0.1182
28 C11 5.6986 -0.0174 1.1667 C.3 1 UNK 0.0801
29 C12 8.3853 -2.9084 -0.0296 C.3 1 UNK 0.2022
30 C13 7.0031 0.5810 -2.4772 C.3 1 UNK -0.0577
31 C14 2.4847 -0.5772 0.9916 C.3 1 UNK 0.0308
32 C15 9.7134 -2.8831 0.7595 C.3 1 UNK 0.1954
33 C16 10.0999 -4.3423 1.0822 C.3 1 UNK 0.0238
34 C17 4.3703 -3.0148 0.2601 C.3 1 UNK -0.0522
35 C18 3.2504 0.6534 0.4522 C.3 1 UNK 0.1062
36 C19 8.9292 -4.9686 1.8709 C.3 1 UNK 0.0201
37 C20 7.6241 -4.8543 1.0564 C.3 1 UNK 0.0642
38 C21 7.3976 2.7074 -0.5113 C.3 1 UNK 0.1625
39 C22 4.9610 1.0307 1.9639 C.2 1 UNK 0.3127
40 C23 6.7057 -0.7819 2.0468 C.3 1 UNK -0.0499
41 C24 3.1450 -1.2173 2.2307 C.3 1 UNK -0.0556
42 C25 8.4250 2.5295 0.6269 C.3 1 UNK 0.0283
43 C26 9.7191 3.2601 0.2318 C.3 1 UNK 0.1022
44 C27 9.3539 4.7455 0.0096 C.3 1 UNK 0.1549
45 C28 8.2979 4.8081 -1.1137 C.3 1 UNK 0.0982
46 C29 2.3050 1.4951 -0.4254 C.3 1 UNK -0.0273
47 C30 6.4536 -5.4408 1.8671 C.3 1 UNK -0.0384
48 C31 12.5117 -3.9767 1.1101 C.3 1 UNK -0.0430
49 C32 11.5986 -5.7688 2.3604 C.3 1 UNK -0.0430
50 C33 0.2649 -2.4545 0.6484 C.2 1 UNK 0.3042
51 C34 7.9183 6.2747 -1.3944 C.3 1 UNK -0.0350
52 C35 10.7133 -0.9101 0.0898 C.2 1 UNK 0.3046
53 C36 -0.5480 -3.6070 1.1607 C.3 1 UNK 0.0332
54 C37 12.0178 3.2556 0.7129 C.3 1 UNK 0.0370
55 C38 11.7289 -0.1950 -0.7512 C.3 1 UNK 0.0332
56 C39 11.1295 6.0251 0.7325 C.2 1 UNK 0.3044
57 C40 12.3512 6.8426 0.4292 C.3 1 UNK 0.0332
58 H 11.1898 -3.7692 2.6727 H 1 UNK 0.2032
59 H1 5.3063 -1.3688 -3.3890 H 1 UNK 0.0301
60 H2 5.9399 -2.7046 -4.3352 H 1 UNK 0.0301
61 H3 7.1545 -3.3964 -2.2110 H 1 UNK 0.0324
62 H4 6.0429 -2.1261 -0.6172 H 1 UNK 0.0603
63 H5 6.2398 -4.8894 -2.2304 H 1 UNK 0.0593
64 H6 5.1069 -5.2654 -1.3194 H 1 UNK 0.0593
65 H7 5.2310 -0.2133 -1.5999 H 1 UNK 0.0348
66 H8 7.4880 0.5454 0.2248 H 1 UNK 0.0608
67 H9 4.2329 -1.2237 -0.8889 H 1 UNK 0.0412
68 H10 8.0250 -0.8606 -3.5831 H 1 UNK 0.0233
69 H11 8.3058 -2.4829 -4.1681 H 1 UNK 0.0233
70 H12 9.0651 -1.9436 -2.6897 H 1 UNK 0.0233
71 H13 1.7144 -1.1389 -0.8999 H 1 UNK 0.0745
72 H14 4.9677 -0.7053 0.7959 H 1 UNK 0.0436
73 H15 8.5197 -3.5090 -0.9049 H 1 UNK 0.0951
74 H16 8.0446 0.6504 -2.2418 H 1 UNK 0.0234
75 H17 6.5957 1.5644 -2.5860 H 1 UNK 0.0234
76 H18 6.8796 0.0406 -3.3924 H 1 UNK 0.0234
77 H19 1.5304 -0.2207 1.3190 H 1 UNK 0.0370
78 H20 9.5989 -2.3258 1.6657 H 1 UNK 0.0844
79 H21 10.2829 -4.8786 0.1746 H 1 UNK 0.0890
80 H22 3.7813 -3.8893 0.4421 H 1 UNK 0.0238
81 H23 4.5351 -2.4975 1.1821 H 1 UNK 0.0238
82 H24 5.3113 -3.3001 -0.1619 H 1 UNK 0.0238
83 H25 4.0797 0.3112 -0.1310 H 1 UNK 0.0735
84 H26 8.8127 -4.4531 2.8013 H 1 UNK 0.0346
85 H27 9.1407 -6.0016 2.0527 H 1 UNK 0.0346
86 H28 7.7426 -5.3949 0.1406 H 1 UNK 0.0596
87 H29 7.8028 2.2995 -1.4137 H 1 UNK 0.0910
88 H30 7.4406 -0.1007 2.4219 H 1 UNK 0.0238
89 H31 7.1863 -1.5392 1.4634 H 1 UNK 0.0238
90 H32 6.1897 -1.2368 2.8664 H 1 UNK 0.0238
91 H33 4.1101 -1.5954 1.9652 H 1 UNK 0.0235
92 H34 2.5331 -2.0197 2.5864 H 1 UNK 0.0235
93 H35 3.2497 -0.4806 2.9996 H 1 UNK 0.0235
94 H36 8.6274 1.4888 0.7715 H 1 UNK 0.0340
95 H37 8.0377 2.9350 1.5382 H 1 UNK 0.0340
96 H38 10.1460 2.8807 -0.6730 H 1 UNK 0.0635
97 H39 8.9736 5.1449 0.9265 H 1 UNK 0.0786
98 H40 8.7115 4.3620 -1.9939 H 1 UNK 0.0632
99 H41 1.4785 1.8338 0.1638 H 1 UNK 0.0265
100 H42 1.9439 0.8971 -1.2359 H 1 UNK 0.0265
101 H43 2.8358 2.3391 -0.8137 H 1 UNK 0.0265
102 H44 6.3430 -4.8942 2.7803 H 1 UNK 0.0255
103 H45 6.6526 -6.4686 2.0884 H 1 UNK 0.0255
104 H46 5.5518 -5.3671 1.2959 H 1 UNK 0.0255
105 H47 12.6567 -4.6454 0.2875 H 1 UNK 0.0778
106 H48 13.3777 -3.9911 1.7384 H 1 UNK 0.0778
107 H49 12.3558 -2.9848 0.7403 H 1 UNK 0.0778
108 H50 11.7494 -6.4150 1.5210 H 1 UNK 0.0778
109 H51 10.7622 -6.1147 2.9311 H 1 UNK 0.0778
110 H52 12.4749 -5.7713 2.9744 H 1 UNK 0.0778
111 H53 7.5059 6.7121 -0.5092 H 1 UNK 0.0256
112 H54 7.1939 6.3113 -2.1811 H 1 UNK 0.0256
113 H55 8.7914 6.8192 -1.6878 H 1 UNK 0.0256
114 H56 0.0590 -4.4878 1.1870 H 1 UNK 0.0342
115 H57 -1.3843 -3.7693 0.5133 H 1 UNK 0.0342
116 H58 -0.8983 -3.3857 2.1472 H 1 UNK 0.0342
117 H59 12.7450 3.1028 1.4828 H 1 UNK 0.0524
118 H60 12.1029 4.2529 0.3348 H 1 UNK 0.0524
119 H61 12.1865 2.5578 -0.0805 H 1 UNK 0.0524
120 H62 12.3033 -0.9103 -1.3019 H 1 UNK 0.0342
121 H63 12.3786 0.3737 -0.1192 H 1 UNK 0.0342
122 H64 11.2292 0.4617 -1.4323 H 1 UNK 0.0342
123 H65 12.4927 6.8929 -0.6302 H 1 UNK 0.0342
124 H66 13.2068 6.3868 0.8821 H 1 UNK 0.0342
125 H67 12.2250 7.8308 0.8195 H 1 UNK 0.0342
@<TRIPOS>BOND
1 21 1 1
2 29 4 1
3 4 37 1
4 23 5 2
5 6 50 1
6 7 35 1
7 39 7 1
8 8 52 1
9 38 9 1
10 9 45 1
11 39 10 2
12 11 54 1
13 12 56 1
14 50 13 2
15 52 14 2
16 56 15 2
17 16 48 1
18 16 49 1
19 17 1 1
20 18 17 1
21 17 21 1
22 17 23 1
23 19 18 1
24 20 19 1
25 19 26 1
26 20 2 1
27 22 20 1
28 24 22 1
29 22 30 1
30 23 25 1
31 3 24 1
32 24 28 1
33 27 25 1
34 25 34 1
35 27 6 1
36 31 27 1
37 28 39 1
38 28 40 1
39 2 29 1
40 29 32 1
41 35 31 1
42 31 41 1
43 32 8 1
44 32 33 1
45 33 16 1
46 33 36 1
47 35 46 1
48 37 36 1
49 37 47 1
50 38 3 1
51 42 38 1
52 43 42 1
53 43 11 1
54 44 43 1
55 44 12 1
56 44 45 1
57 45 51 1
58 50 53 1
59 52 55 1
60 56 57 1
61 16 58 1
62 18 59 1
63 18 60 1
64 19 61 1
65 20 62 1
66 21 63 1
67 21 64 1
68 22 65 1
69 24 66 1
70 25 67 1
71 26 68 1
72 26 69 1
73 26 70 1
74 27 71 1
75 28 72 1
76 29 73 1
77 30 74 1
78 30 75 1
79 30 76 1
80 31 77 1
81 32 78 1
82 33 79 1
83 34 80 1
84 34 81 1
85 34 82 1
86 35 83 1
87 36 84 1
88 36 85 1
89 37 86 1
90 38 87 1
91 40 88 1
92 40 89 1
93 40 90 1
94 41 91 1
95 41 92 1
96 41 93 1
97 42 94 1
98 42 95 1
99 43 96 1
100 44 97 1
101 45 98 1
102 46 99 1
103 46 100 1
104 46 101 1
105 47 102 1
106 47 103 1
107 47 104 1
108 48 105 1
109 48 106 1
110 48 107 1
111 49 108 1
112 49 109 1
113 49 110 1
114 51 111 1
115 51 112 1
116 51 113 1
117 53 114 1
118 53 115 1
119 53 116 1
120 54 117 1
121 54 118 1
122 54 119 1
123 55 120 1
124 55 121 1
125 55 122 1
126 57 123 1
127 57 124 1
128 57 125 1
@<TRIPOS>MOLECULE
FDBD01159
60 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I -2.9545 -1.9438 -0.5144 I 1 UNK -0.0411
2 I1 2.8488 -0.9844 1.1155 I 1 UNK -0.0411
3 I2 -0.7347 3.7416 -0.3363 I 1 UNK -0.0422
4 O 2.4637 -4.1565 0.2374 O.3 1 UNK -0.3880
5 O1 3.7544 -4.4094 -2.2143 O.3 1 UNK -0.3924
6 O2 -0.0795 -4.3738 1.8223 O.2 1 UNK -0.2756
7 O3 5.4398 1.4649 -1.0123 O.3 1 UNK -0.3880
8 O4 -6.1465 0.2013 1.0430 O.3 1 UNK -0.3880
9 O5 2.0614 2.5447 1.7042 O.2 1 UNK -0.2701
10 O6 -3.0673 1.4236 -1.9542 O.2 1 UNK -0.2701
11 O7 7.5013 2.5964 0.4744 O.3 1 UNK -0.3924
12 O8 -8.3786 0.3833 -0.6074 O.3 1 UNK -0.3924
13 N 0.0808 -2.4811 0.4233 N.am 1 UNK -0.2671
14 N1 2.7303 2.3426 -0.5068 N.am 1 UNK -0.3088
15 N2 -3.7400 1.5941 0.2592 N.am 1 UNK -0.3088
16 C 0.4464 -3.2958 -0.7726 C.3 1 UNK 0.0480
17 C1 -0.0999 -1.1006 0.2541 C.ar 1 UNK 0.0641
18 C2 1.9542 -3.4921 -0.9194 C.3 1 UNK 0.0943
19 C3 -1.3385 -0.6039 -0.1519 C.ar 1 UNK 0.0489
20 C4 0.9590 -0.2244 0.4920 C.ar 1 UNK 0.0489
21 C5 -1.5182 0.7691 -0.3200 C.ar 1 UNK 0.0654
22 C6 0.7792 1.1486 0.3239 C.ar 1 UNK 0.0654
23 C7 -0.4593 1.6453 -0.0820 C.ar 1 UNK 0.0397
24 C8 2.3353 -4.3058 -2.1520 C.3 1 UNK 0.0716
25 C9 -0.1570 -3.1524 1.6678 C.2 1 UNK 0.2168
26 C10 1.8907 2.0680 0.5734 C.2 1 UNK 0.2462
27 C11 -2.8370 1.2974 -0.7544 C.2 1 UNK 0.2462
28 C12 3.8824 3.2103 -0.4133 C.3 1 UNK 0.0401
29 C13 -5.0647 2.0900 -0.0025 C.3 1 UNK 0.0401
30 C14 5.1591 2.4637 -0.0311 C.3 1 UNK 0.0936
31 C15 -6.0971 0.9747 -0.1565 C.3 1 UNK 0.0936
32 C16 -0.4884 -2.3071 2.8763 C.3 1 UNK 0.0127
33 C17 6.3741 3.3778 0.0903 C.3 1 UNK 0.0716
34 C18 -7.4998 1.4937 -0.4555 C.3 1 UNK 0.0716
35 H 2.2290 -3.6501 1.0307 H 1 UNK 0.2099
36 H1 4.0069 -4.9257 -2.9957 H 1 UNK 0.2095
37 H2 4.6750 0.8748 -1.1010 H 1 UNK 0.2099
38 H3 -5.2603 -0.1363 1.2468 H 1 UNK 0.2099
39 H4 8.2799 3.1694 0.5543 H 1 UNK 0.2095
40 H5 -9.2742 0.7035 -0.7980 H 1 UNK 0.2095
41 H6 2.5280 1.9249 -1.3750 H 1 UNK 0.1491
42 H7 -3.4620 1.4595 1.1940 H 1 UNK 0.1491
43 H8 0.0796 -2.8013 -1.6477 H 1 UNK 0.0495
44 H9 0.0070 -4.2635 -0.6486 H 1 UNK 0.0495
45 H10 2.3805 -2.5169 -1.0293 H 1 UNK 0.0632
46 H11 1.9062 -5.2836 -2.0839 H 1 UNK 0.0583
47 H12 1.9675 -3.8234 -3.0334 H 1 UNK 0.0583
48 H13 3.6884 3.9568 0.3283 H 1 UNK 0.0488
49 H14 4.0394 3.6410 -1.3801 H 1 UNK 0.0488
50 H15 -5.0427 2.6621 -0.9064 H 1 UNK 0.0488
51 H16 -5.3570 2.6844 0.8379 H 1 UNK 0.0488
52 H17 4.9827 2.0282 0.9302 H 1 UNK 0.0632
53 H18 -5.7851 0.3821 -0.9910 H 1 UNK 0.0632
54 H19 -0.6387 -2.9414 3.7248 H 1 UNK 0.0323
55 H20 -1.3807 -1.7478 2.6866 H 1 UNK 0.0323
56 H21 0.3196 -1.6337 3.0730 H 1 UNK 0.0323
57 H22 6.5663 3.8471 -0.8519 H 1 UNK 0.0583
58 H23 6.1883 4.1329 0.8253 H 1 UNK 0.0583
59 H24 -7.8351 2.1094 0.3528 H 1 UNK 0.0583
60 H25 -7.4884 2.0733 -1.3548 H 1 UNK 0.0583
@<TRIPOS>BOND
1 1 19 1
2 2 20 1
3 3 23 1
4 4 18 1
5 5 24 1
6 6 25 2
7 7 30 1
8 8 31 1
9 9 26 2
10 10 27 2
11 11 33 1
12 12 34 1
13 13 16 1
14 13 17 1
15 13 25 am
16 14 26 am
17 14 28 1
18 15 27 am
19 15 29 1
20 16 18 1
21 17 19 ar
22 17 20 ar
23 18 24 1
24 19 21 ar
25 20 22 ar
26 21 23 ar
27 21 27 1
28 22 23 ar
29 22 26 1
30 25 32 1
31 28 30 1
32 29 31 1
33 30 33 1
34 31 34 1
35 4 35 1
36 5 36 1
37 7 37 1
38 8 38 1
39 11 39 1
40 12 40 1
41 14 41 1
42 15 42 1
43 16 43 1
44 16 44 1
45 18 45 1
46 24 46 1
47 24 47 1
48 28 48 1
49 28 49 1
50 29 50 1
51 29 51 1
52 30 52 1
53 31 53 1
54 32 54 1
55 32 55 1
56 32 56 1
57 33 57 1
58 33 58 1
59 34 59 1
60 34 60 1
@<TRIPOS>MOLECULE
FDBD01160
28 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.1049 -0.8064 -1.5483 O.3 1 UNK -0.3816
2 N -3.1612 0.0085 0.3213 N.4 1 UNK 0.2289
3 C -1.7436 -0.0866 0.6924 C.3 1 UNK 0.0050
4 C1 -0.8642 0.1875 -0.5484 C.3 1 UNK 0.1222
5 C2 0.6213 0.1641 -0.2580 C.ar 1 UNK -0.0138
6 C3 -1.5037 -1.4751 1.2880 C.3 1 UNK -0.0189
7 C4 1.2552 1.3370 0.1131 C.ar 1 UNK -0.0559
8 C5 1.3125 -1.0297 -0.3697 C.ar 1 UNK -0.0559
9 C6 -3.4535 1.3145 -0.2430 C.3 1 UNK -0.0445
10 C7 2.6239 1.3155 0.3810 C.ar 1 UNK -0.0614
11 C8 2.6813 -1.0510 -0.1018 C.ar 1 UNK -0.0614
12 C9 3.3369 0.1217 0.2735 C.ar 1 UNK -0.0617
13 H -2.0502 -0.8248 -1.7649 H 1 UNK 0.2105
14 H1 -3.7358 -0.1344 1.1519 H 1 UNK 0.2014
15 H2 -3.3678 -0.7059 -0.3768 H 1 UNK 0.2014
16 H3 -1.4799 0.6462 1.4261 H 1 UNK 0.0877
17 H4 -1.1341 1.1698 -0.8756 H 1 UNK 0.0701
18 H5 -1.7625 -2.2221 0.5669 H 1 UNK 0.0285
19 H6 -2.1090 -1.5979 2.1617 H 1 UNK 0.0285
20 H7 -0.4717 -1.5765 1.5519 H 1 UNK 0.0285
21 H8 0.7217 2.2170 0.1907 H 1 UNK 0.0621
22 H9 0.8212 -1.8936 -0.6478 H 1 UNK 0.0621
23 H10 -3.2400 2.0721 0.4818 H 1 UNK 0.0777
24 H11 -4.4872 1.3623 -0.5150 H 1 UNK 0.0777
25 H12 -2.8486 1.4713 -1.1115 H 1 UNK 0.0777
26 H13 3.1090 2.1830 0.6588 H 1 UNK 0.0618
27 H14 3.2090 -1.9343 -0.1813 H 1 UNK 0.0618
28 H15 4.3496 0.1059 0.4716 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 4 1
2 2 3 1
3 2 9 1
4 3 4 1
5 3 6 1
6 4 5 1
7 5 7 ar
8 5 8 ar
9 7 10 ar
10 8 11 ar
11 10 12 ar
12 11 12 ar
13 1 13 1
14 2 14 1
15 2 15 1
16 3 16 1
17 4 17 1
18 6 18 1
19 6 19 1
20 6 20 1
21 7 21 1
22 8 22 1
23 9 23 1
24 9 24 1
25 9 25 1
26 10 26 1
27 11 27 1
28 12 28 1
@<TRIPOS>MOLECULE
FDBD01161
30 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 3.1107 -0.2518 -0.2944 N.4 1 UNK 0.2290
2 C 1.7536 -0.3279 0.2743 C.3 1 UNK -0.0137
3 C1 0.7476 0.0328 -0.8504 C.3 1 UNK 0.0178
4 C2 1.6971 0.6616 1.4462 C.3 1 UNK -0.0187
5 C3 1.5597 -1.7594 0.7927 C.3 1 UNK -0.0187
6 C4 -0.7122 0.0637 -0.4595 C.ar 1 UNK -0.0418
7 C5 3.3905 1.0961 -0.7519 C.3 1 UNK -0.0444
8 C6 -1.4673 -1.0924 -0.5687 C.ar 1 UNK -0.0584
9 C7 -1.2656 1.2470 0.0006 C.ar 1 UNK -0.0584
10 C8 -2.8143 -1.0642 -0.2078 C.ar 1 UNK -0.0615
11 C9 -2.6127 1.2751 0.3616 C.ar 1 UNK -0.0615
12 C10 -3.3870 0.1194 0.2574 C.ar 1 UNK -0.0617
13 H 3.1820 -0.8960 -1.0820 H 1 UNK 0.2016
14 H1 3.7869 -0.5044 0.4263 H 1 UNK 0.2016
15 H2 0.8604 -0.6889 -1.6323 H 1 UNK 0.0371
16 H3 0.9873 1.0356 -1.1364 H 1 UNK 0.0371
17 H4 1.8328 1.6574 1.0790 H 1 UNK 0.0287
18 H5 2.4730 0.4306 2.1458 H 1 UNK 0.0287
19 H6 0.7461 0.5866 1.9308 H 1 UNK 0.0287
20 H7 1.6000 -2.4445 -0.0282 H 1 UNK 0.0287
21 H8 0.6085 -1.8378 1.2763 H 1 UNK 0.0287
22 H9 2.3354 -1.9939 1.4914 H 1 UNK 0.0287
23 H10 2.6852 1.3695 -1.5087 H 1 UNK 0.0777
24 H11 4.3806 1.1375 -1.1554 H 1 UNK 0.0777
25 H12 3.3120 1.7755 0.0710 H 1 UNK 0.0777
26 H13 -1.0379 -1.9652 -0.9134 H 1 UNK 0.0620
27 H14 -0.6876 2.0987 0.0755 H 1 UNK 0.0620
28 H15 -3.3872 -1.9191 -0.2850 H 1 UNK 0.0618
29 H16 -3.0365 2.1509 0.7058 H 1 UNK 0.0618
30 H17 -4.3836 0.1402 0.5245 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 2 1
2 1 7 1
3 2 3 1
4 2 4 1
5 2 5 1
6 3 6 1
7 6 8 ar
8 6 9 ar
9 8 10 ar
10 9 11 ar
11 10 12 ar
12 11 12 ar
13 1 13 1
14 1 14 1
15 3 15 1
16 3 16 1
17 4 17 1
18 4 18 1
19 4 19 1
20 5 20 1
21 5 21 1
22 5 22 1
23 7 23 1
24 7 24 1
25 7 25 1
26 8 26 1
27 9 27 1
28 10 28 1
29 11 29 1
30 12 30 1
@<TRIPOS>MOLECULE
FDBD01162
44 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.9146 1.2742 1.7974 O.3 1 UNK -0.3815
2 O1 4.0172 2.0624 -0.1118 O.3 1 UNK -0.5014
3 O2 4.0141 -2.8628 -0.5794 O.2 1 UNK -0.2148
4 N -3.5496 -0.0427 -0.1764 N.4 1 UNK 0.2330
5 N1 3.4010 -0.6682 -0.2476 N.am 1 UNK -0.1414
6 C -2.1892 0.4167 -0.4864 C.3 1 UNK 0.0081
7 C1 -1.3175 0.4267 0.8053 C.3 1 UNK 0.1232
8 C2 -2.2590 1.7920 -1.1804 C.3 1 UNK -0.0098
9 C3 0.1061 0.8092 0.5539 C.ar 1 UNK -0.0002
10 C4 -3.5126 -1.3430 0.4693 C.3 1 UNK -0.0281
11 C5 1.0927 -0.1382 0.2661 C.ar 1 UNK 0.0555
12 C6 -3.1223 1.7868 -2.4376 C.3 1 UNK -0.0601
13 C7 0.4366 2.1646 0.6153 C.ar 1 UNK -0.0515
14 C8 2.4079 0.2850 0.0418 C.ar 1 UNK 0.2516
15 C9 -2.8569 -2.3711 -0.4485 C.3 1 UNK -0.0219
16 C10 -4.9303 -1.7657 0.8413 C.3 1 UNK -0.0219
17 C11 2.7404 1.6395 0.1029 C.ar 1 UNK 0.1888
18 C12 0.7869 -1.5648 0.1931 C.2 1 UNK -0.0382
19 C13 1.7503 2.5785 0.3902 C.ar 1 UNK -0.0132
20 C14 1.7472 -2.4545 -0.0834 C.2 1 UNK 0.0535
21 C15 3.1517 -2.0246 -0.3252 C.2 1 UNK 0.4070
22 H -2.8354 1.0050 1.9408 H 1 UNK 0.2105
23 H1 4.6905 1.4402 -0.3056 H 1 UNK 0.2924
24 H2 -4.0856 -0.1126 -1.0414 H 1 UNK 0.2020
25 H3 -3.9880 0.6271 0.4557 H 1 UNK 0.2020
26 H4 4.3205 -0.3525 -0.4027 H 1 UNK 0.4476
27 H5 -1.7140 -0.2587 -1.1668 H 1 UNK 0.0880
28 H6 -1.2894 -0.5785 1.1710 H 1 UNK 0.0701
29 H7 -1.2667 2.0875 -1.4504 H 1 UNK 0.0318
30 H8 -2.7074 2.4748 -0.4893 H 1 UNK 0.0318
31 H9 -2.9274 -1.2813 1.3630 H 1 UNK 0.0845
32 H10 -2.7035 1.1124 -3.1550 H 1 UNK 0.0232
33 H11 -3.1552 2.7729 -2.8517 H 1 UNK 0.0232
34 H12 -4.1139 1.4715 -2.1881 H 1 UNK 0.0232
35 H13 -0.2932 2.8627 0.8279 H 1 UNK 0.0622
36 H14 -3.4226 -2.4539 -1.3530 H 1 UNK 0.0284
37 H15 -2.8287 -3.3212 0.0428 H 1 UNK 0.0284
38 H16 -1.8597 -2.0590 -0.6788 H 1 UNK 0.0284
39 H17 -5.5269 -1.8313 -0.0445 H 1 UNK 0.0284
40 H18 -5.3556 -1.0422 1.5050 H 1 UNK 0.0284
41 H19 -4.9028 -2.7201 1.3243 H 1 UNK 0.0284
42 H20 -0.1790 -1.8895 0.3563 H 1 UNK 0.0629
43 H21 1.9894 3.5813 0.4365 H 1 UNK 0.0656
44 H22 1.5097 -3.4577 -0.1299 H 1 UNK 0.0720
@<TRIPOS>BOND
1 1 7 1
2 2 17 1
3 3 21 2
4 4 6 1
5 4 10 1
6 5 14 1
7 5 21 am
8 6 7 1
9 6 8 1
10 7 9 1
11 8 12 1
12 9 11 ar
13 9 13 ar
14 10 15 1
15 10 16 1
16 11 14 ar
17 11 18 1
18 13 19 ar
19 14 17 ar
20 17 19 ar
21 18 20 2
22 20 21 1
23 1 22 1
24 2 23 1
25 4 24 1
26 4 25 1
27 5 26 1
28 6 27 1
29 7 28 1
30 8 29 1
31 8 30 1
32 10 31 1
33 12 32 1
34 12 33 1
35 12 34 1
36 13 35 1
37 15 36 1
38 15 37 1
39 15 38 1
40 16 39 1
41 16 40 1
42 16 41 1
43 18 42 1
44 19 43 1
45 20 44 1
@<TRIPOS>MOLECULE
FDBD01163
27 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -1.6184 -0.2929 0.0588 N.4 1 UNK 0.2414
2 C -0.4650 0.4301 0.5704 C.3 1 UNK 0.0047
3 C1 -0.3115 1.7967 -0.1292 C.3 1 UNK -0.0013
4 C2 1.1806 2.1520 -0.0529 C.3 1 UNK -0.0218
5 C3 0.8637 -0.1969 0.2547 C.ar 1 UNK 0.0033
6 C4 1.7983 0.7890 -0.0939 C.ar 1 UNK -0.0387
7 C5 1.2379 -1.5296 0.3327 C.ar 1 UNK -0.0530
8 C6 3.1143 0.4631 -0.3777 C.ar 1 UNK -0.0581
9 C7 -2.8585 0.3911 0.4020 C.3 1 UNK 0.0295
10 C8 2.5601 -1.8686 0.0349 C.ar 1 UNK -0.0613
11 C9 3.4911 -0.8797 -0.3185 C.ar 1 UNK -0.0615
12 C10 -4.0193 -0.3327 -0.1258 C.1 1 UNK -0.0562
13 C11 -4.9733 -0.9216 -0.5554 C.1 1 UNK -0.1140
14 H -1.6312 -1.2293 0.4630 H 1 UNK 0.2029
15 H1 -1.5457 -0.3430 -0.9574 H 1 UNK 0.2029
16 H2 -0.6623 0.4598 1.6216 H 1 UNK 0.0904
17 H3 -0.8956 2.5387 0.3740 H 1 UNK 0.0327
18 H4 -0.6512 1.7560 -1.1430 H 1 UNK 0.0327
19 H5 1.4171 2.6639 0.8564 H 1 UNK 0.0315
20 H6 1.5176 2.8135 -0.8235 H 1 UNK 0.0315
21 H7 0.5555 -2.2545 0.6045 H 1 UNK 0.0622
22 H8 3.7987 1.1943 -0.6265 H 1 UNK 0.0620
23 H9 -2.8415 1.3767 -0.0141 H 1 UNK 0.0959
24 H10 -2.9399 0.4364 1.4679 H 1 UNK 0.0959
25 H11 2.8553 -2.8567 0.0752 H 1 UNK 0.0618
26 H12 4.4635 -1.1478 -0.5367 H 1 UNK 0.0618
27 H13 -5.7631 -1.4092 -0.9111 H 1 UNK 0.1230
@<TRIPOS>BOND
1 1 2 1
2 1 9 1
3 2 3 1
4 2 5 1
5 3 4 1
6 4 6 1
7 5 6 ar
8 5 7 ar
9 6 8 ar
10 7 10 ar
11 8 11 ar
12 9 12 1
13 10 11 ar
14 12 13 3
15 1 14 1
16 1 15 1
17 2 16 1
18 3 17 1
19 3 18 1
20 4 19 1
21 4 20 1
22 7 21 1
23 8 22 1
24 9 23 1
25 9 24 1
26 10 25 1
27 11 26 1
28 13 27 1
@<TRIPOS>MOLECULE
FDBD01164
141 148 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N 17.7160 -11.2128 -1.0715 N.am 1 UNK -0.2873
2 C 17.7938 -12.6277 -1.4068 C.3 1 UNK 0.1089
3 C1 18.7496 -10.4054 -1.4077 C.2 1 UNK 0.2371
4 C2 16.5658 -10.6647 -0.3754 C.3 1 UNK 0.0258
5 C3 18.9475 -13.2016 -0.6400 C.2 1 UNK 0.2348
6 C4 16.4728 -13.3458 -1.0627 C.3 1 UNK 0.0333
7 C5 15.2815 -11.0621 -1.1319 C.3 1 UNK 0.0423
8 N1 18.8101 -13.2594 0.7007 N.am 1 UNK -0.2973
9 O 19.9490 -13.5404 -1.2488 O.2 1 UNK -0.2737
10 C6 15.3198 -12.5097 -1.5469 C.2 1 UNK 0.1409
11 C7 15.1020 -10.1690 -2.3772 C.3 1 UNK 0.0051
12 C8 19.9849 -13.4510 1.5351 C.3 1 UNK 0.1461
13 O1 14.4534 -12.9884 -2.2602 O.2 1 UNK -0.2970
14 S 15.2461 -8.4129 -1.9179 S.3 1 UNK -0.1511
15 C9 20.6141 -14.8420 1.4273 C.ar 1 UNK -0.0165
16 C10 20.9050 -12.2851 1.2934 C.2 1 UNK 0.3325
17 C11 13.6473 -8.1706 -1.0829 C.3 1 UNK 0.0484
18 C12 21.4277 -15.1968 0.3472 C.ar 1 UNK -0.0563
19 C13 20.3692 -15.7747 2.4388 C.ar 1 UNK -0.0563
20 O2 22.1277 -12.5750 0.8373 O.3 1 UNK -0.4577
21 O3 20.5115 -11.1463 1.4948 O.2 1 UNK -0.2483
22 C14 13.5298 -9.0886 0.1531 C.3 1 UNK -0.0147
23 C15 13.5585 -6.6964 -0.6262 C.3 1 UNK -0.0195
24 C16 21.9947 -16.4717 0.2771 C.ar 1 UNK -0.0614
25 C17 20.9399 -17.0485 2.3752 C.ar 1 UNK -0.0614
26 C18 22.8335 -11.4038 0.4023 C.3 1 UNK 0.1271
27 C19 14.6099 -8.6860 1.1800 C.3 1 UNK -0.0083
28 C20 12.1498 -8.8302 0.7922 C.3 1 UNK -0.0083
29 N2 13.2834 -6.6190 0.8219 N.4 1 UNK 0.2360
30 C21 21.7554 -17.3975 1.2954 C.ar 1 UNK -0.0617
31 C22 24.3168 -11.7088 0.1249 C.3 1 UNK 0.1366
32 C23 14.4001 -7.2093 1.5843 C.3 1 UNK -0.0316
33 C24 12.0298 -7.3289 1.1427 C.3 1 UNK -0.0316
34 N3 24.5733 -13.1377 0.2005 N.am 1 UNK -0.2956
35 C25 25.6712 -13.6467 -0.3907 C.2 1 UNK 0.2667
36 C26 25.9009 -15.1386 -0.3024 C.ar 1 UNK 0.1666
37 O4 26.4722 -12.9438 -0.9865 O.2 1 UNK -0.2684
38 C27 27.0090 -15.7517 -0.8992 C.ar 1 UNK 0.1472
39 N4 25.0044 -15.8892 0.3731 N.ar 1 UNK -0.2468
40 C28 27.1693 -17.1348 -0.7947 C.ar 1 UNK -0.0165
41 O5 27.9502 -14.9989 -1.5928 O.3 1 UNK -0.5045
42 C29 25.1411 -17.2260 0.4940 C.ar 1 UNK 0.0287
43 C30 26.2248 -17.8842 -0.0910 C.ar 1 UNK -0.0401
44 C31 18.7311 -8.9425 -1.0447 C.3 1 UNK 0.1061
45 O6 19.7205 -10.8246 -2.0163 O.2 1 UNK -0.2735
46 N5 19.9414 -8.2530 -1.4843 N.am 1 UNK -0.2911
47 C32 18.3490 -8.6543 0.4227 C.3 1 UNK -0.0005
48 C33 18.1088 -7.1570 0.5741 C.ar 1 UNK -0.0450
49 C34 19.0535 -6.3543 1.2178 C.ar 1 UNK -0.0568
50 C35 18.8410 -4.9774 1.3226 C.ar 1 UNK -0.0404
51 C36 17.6806 -4.3956 0.8006 C.ar 1 UNK 0.0292
52 C37 16.7290 -5.2100 0.1786 C.ar 1 UNK -0.0404
53 C38 16.9421 -6.5851 0.0627 C.ar 1 UNK -0.0568
54 N6 17.4802 -3.0597 0.8952 N.pl3 1 UNK -0.3360
55 C39 18.4661 -2.2069 1.5361 C.3 1 UNK 0.0004
56 C40 16.2758 -2.4548 0.3532 C.3 1 UNK 0.0004
57 C41 20.9865 -8.0887 -0.6308 C.2 1 UNK 0.2365
58 C42 20.0486 -7.7599 -2.8463 C.3 1 UNK 0.0040
59 O7 20.9928 -8.5503 0.4993 O.2 1 UNK -0.2735
60 C43 25.1770 -10.9324 1.0856 C.2 1 UNK 0.2376
61 N7 25.1493 -9.5833 1.0611 N.am 1 UNK -0.3024
62 O8 25.8865 -11.5384 1.8718 O.2 1 UNK -0.2736
63 C44 22.2121 -10.8975 -0.9112 C.3 1 UNK -0.0254
64 C45 24.2985 -8.8732 0.1178 C.3 1 UNK 0.0994
65 C46 23.8944 -7.5455 0.7016 C.2 1 UNK 0.2365
66 C47 25.0768 -8.6338 -1.1900 C.3 1 UNK -0.0288
67 C48 24.3739 -9.3527 -2.3558 C.3 1 UNK -0.0631
68 O9 24.4760 -7.1498 1.6995 O.2 1 UNK -0.2735
69 N8 22.9103 -6.8234 0.1204 N.am 1 UNK -0.2884
70 C49 22.2033 -7.2996 -1.0565 C.3 1 UNK 0.1025
71 C50 22.5554 -5.5325 0.6737 C.3 1 UNK 0.0156
72 C51 21.6688 -4.9472 -0.4400 C.3 1 UNK -0.0350
73 C52 21.7531 -5.9355 -1.6224 C.3 1 UNK -0.0243
74 H 17.9467 -12.7620 -2.4573 H 1 UNK 0.0601
75 H1 16.6442 -9.5982 -0.3382 H 1 UNK 0.0472
76 H2 16.5306 -11.0504 0.6220 H 1 UNK 0.0472
77 H3 16.4010 -13.4764 -0.0031 H 1 UNK 0.0365
78 H4 16.4484 -14.3044 -1.5374 H 1 UNK 0.0365
79 H5 14.4525 -10.9229 -0.4699 H 1 UNK 0.0401
80 H6 17.9197 -13.1724 1.1115 H 1 UNK 0.1499
81 H7 14.1359 -10.3450 -2.8021 H 1 UNK 0.0384
82 H8 15.8636 -10.4070 -3.0901 H 1 UNK 0.0384
83 H9 19.7096 -13.4481 2.5691 H 1 UNK 0.0666
84 H10 12.8549 -8.4110 -1.7606 H 1 UNK 0.0467
85 H11 21.6107 -14.5124 -0.4033 H 1 UNK 0.0621
86 H12 19.7645 -15.5216 3.2358 H 1 UNK 0.0621
87 H13 13.6490 -10.1145 -0.1267 H 1 UNK 0.0317
88 H14 12.7701 -6.2091 -1.1608 H 1 UNK 0.0825
89 H15 14.4929 -6.2153 -0.8269 H 1 UNK 0.0825
90 H16 22.5896 -16.7292 -0.5259 H 1 UNK 0.0618
91 H17 20.7590 -17.7324 3.1266 H 1 UNK 0.0618
92 H18 22.7613 -10.6735 1.1810 H 1 UNK 0.0755
93 H19 15.5799 -8.8035 0.7440 H 1 UNK 0.0320
94 H20 14.5339 -9.3104 2.0456 H 1 UNK 0.0320
95 H21 12.0517 -9.4153 1.6827 H 1 UNK 0.0320
96 H22 11.3765 -9.1037 0.1050 H 1 UNK 0.0320
97 H23 13.1847 -5.6376 1.0816 H 1 UNK 0.2034
98 H24 22.1799 -18.3371 1.2504 H 1 UNK 0.0618
99 H25 24.5632 -11.4013 -0.8699 H 1 UNK 0.0632
100 H26 15.2947 -6.6583 1.3821 H 1 UNK 0.0814
101 H27 14.1682 -7.1656 2.6279 H 1 UNK 0.0814
102 H28 11.8256 -7.2270 2.1881 H 1 UNK 0.0814
103 H29 11.2349 -6.9026 0.5671 H 1 UNK 0.0814
104 H30 23.9492 -13.7289 0.6803 H 1 UNK 0.1499
105 H31 27.9794 -17.5993 -1.2341 H 1 UNK 0.0655
106 H32 27.8464 -14.0705 -1.6653 H 1 UNK 0.2922
107 H33 24.4390 -17.7665 1.0231 H 1 UNK 0.0830
108 H34 26.3258 -18.9076 -0.0046 H 1 UNK 0.0634
109 H35 17.9225 -8.5177 -1.6020 H 1 UNK 0.0600
110 H36 19.1448 -8.9595 1.0696 H 1 UNK 0.0336
111 H37 17.4643 -9.1961 0.6846 H 1 UNK 0.0336
112 H38 19.9067 -6.7775 1.6152 H 1 UNK 0.0621
113 H39 19.5456 -4.3847 1.7888 H 1 UNK 0.0636
114 H40 15.8636 -4.7919 -0.1972 H 1 UNK 0.0636
115 H41 16.2370 -7.1790 -0.4011 H 1 UNK 0.0621
116 H42 19.2857 -2.8038 1.8779 H 1 UNK 0.0428
117 H43 18.0176 -1.7067 2.3689 H 1 UNK 0.0428
118 H44 18.8212 -1.4820 0.8337 H 1 UNK 0.0428
119 H45 15.6594 -3.2143 -0.0806 H 1 UNK 0.0428
120 H46 16.5423 -1.7400 -0.3971 H 1 UNK 0.0428
121 H47 15.7386 -1.9646 1.1381 H 1 UNK 0.0428
122 H48 19.1426 -7.9718 -3.3747 H 1 UNK 0.0429
123 H49 20.8685 -8.2418 -3.3366 H 1 UNK 0.0429
124 H50 20.2136 -6.7028 -2.8310 H 1 UNK 0.0429
125 H51 25.7112 -9.0736 1.6886 H 1 UNK 0.1495
126 H52 22.3033 -11.6530 -1.6634 H 1 UNK 0.0266
127 H53 22.7233 -10.0132 -1.2300 H 1 UNK 0.0266
128 H54 21.1776 -10.6742 -0.7535 H 1 UNK 0.0266
129 H55 23.4246 -9.4576 -0.0812 H 1 UNK 0.0594
130 H56 26.0713 -9.0146 -1.0860 H 1 UNK 0.0285
131 H57 25.1115 -7.5837 -1.3927 H 1 UNK 0.0285
132 H58 24.3372 -10.4034 -2.1568 H 1 UNK 0.0230
133 H59 24.9175 -9.1799 -3.2611 H 1 UNK 0.0230
134 H60 23.3784 -8.9744 -2.4598 H 1 UNK 0.0230
135 H61 22.7605 -7.9290 -1.7186 H 1 UNK 0.0597
136 H62 23.4224 -4.9279 0.8399 H 1 UNK 0.0465
137 H63 22.0741 -5.5869 1.6278 H 1 UNK 0.0465
138 H64 22.0310 -3.9845 -0.7348 H 1 UNK 0.0281
139 H65 20.6592 -4.8212 -0.1086 H 1 UNK 0.0281
140 H66 20.7942 -6.0315 -2.0873 H 1 UNK 0.0288
141 H67 22.4472 -5.5851 -2.3575 H 1 UNK 0.0288
@<TRIPOS>BOND
1 1 2 1
2 1 3 am
3 1 4 1
4 2 5 1
5 2 6 1
6 3 44 1
7 3 45 2
8 4 7 1
9 5 8 am
10 5 9 2
11 6 10 1
12 7 10 1
13 7 11 1
14 8 12 1
15 10 13 2
16 11 14 1
17 12 15 1
18 12 16 1
19 15 18 ar
20 15 19 ar
21 16 20 1
22 16 21 2
23 14 17 1
24 17 22 1
25 17 23 1
26 18 24 ar
27 19 25 ar
28 20 26 1
29 22 27 1
30 22 28 1
31 23 29 1
32 24 30 ar
33 25 30 ar
34 26 31 1
35 26 63 1
36 27 32 1
37 28 33 1
38 29 32 1
39 29 33 1
40 31 34 1
41 31 60 1
42 34 35 am
43 35 36 1
44 35 37 2
45 36 38 ar
46 36 39 ar
47 38 40 ar
48 38 41 1
49 39 42 ar
50 40 43 ar
51 42 43 ar
52 44 46 1
53 44 47 1
54 46 57 am
55 46 58 1
56 47 48 1
57 48 49 ar
58 48 53 ar
59 49 50 ar
60 50 51 ar
61 51 52 ar
62 51 54 1
63 52 53 ar
64 54 55 1
65 54 56 1
66 57 59 2
67 60 61 am
68 60 62 2
69 61 64 1
70 64 65 1
71 64 66 1
72 65 68 2
73 66 67 1
74 65 69 am
75 69 71 1
76 57 70 1
77 70 69 1
78 70 73 1
79 71 72 1
80 72 73 1
81 2 74 1
82 4 75 1
83 4 76 1
84 6 77 1
85 6 78 1
86 7 79 1
87 8 80 1
88 11 81 1
89 11 82 1
90 12 83 1
91 17 84 1
92 18 85 1
93 19 86 1
94 22 87 1
95 23 88 1
96 23 89 1
97 24 90 1
98 25 91 1
99 26 92 1
100 27 93 1
101 27 94 1
102 28 95 1
103 28 96 1
104 29 97 1
105 30 98 1
106 31 99 1
107 32 100 1
108 32 101 1
109 33 102 1
110 33 103 1
111 34 104 1
112 40 105 1
113 41 106 1
114 42 107 1
115 43 108 1
116 44 109 1
117 47 110 1
118 47 111 1
119 49 112 1
120 50 113 1
121 52 114 1
122 53 115 1
123 55 116 1
124 55 117 1
125 55 118 1
126 56 119 1
127 56 120 1
128 56 121 1
129 58 122 1
130 58 123 1
131 58 124 1
132 61 125 1
133 63 126 1
134 63 127 1
135 63 128 1
136 64 129 1
137 66 130 1
138 66 131 1
139 67 132 1
140 67 133 1
141 67 134 1
142 70 135 1
143 71 136 1
144 71 137 1
145 72 138 1
146 72 139 1
147 73 140 1
148 73 141 1
@<TRIPOS>MOLECULE
FDBD01168
59 62 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.4837 1.0232 -1.8302 O.3 1 UNK -0.3804
2 O1 0.6867 -2.1654 0.8866 O.2 1 UNK -0.2971
3 O2 -4.5094 1.7567 0.6160 O.2 1 UNK -0.2907
4 O3 -5.4630 -0.7239 -0.1172 O.3 1 UNK -0.4570
5 O4 6.9143 -1.3402 -1.1890 O.2 1 UNK -0.2927
6 O5 -5.1675 -3.0134 -0.2076 O.2 1 UNK -0.2512
7 C -0.0707 1.6415 -0.2990 C.3 1 UNK -0.0286
8 C1 -1.1863 0.7053 0.2257 C.3 1 UNK 0.0135
9 C2 1.3108 1.3174 0.2875 C.3 1 UNK -0.0270
10 C3 1.6949 -0.1478 -0.0787 C.3 1 UNK 0.0297
11 C4 -2.4147 1.3659 -0.4489 C.3 1 UNK 0.1329
12 C5 3.1179 -0.5639 0.4500 C.3 1 UNK -0.0005
13 C6 -0.6421 3.0395 -0.0729 C.3 1 UNK -0.0463
14 C7 -0.8494 -0.7192 -0.2254 C.3 1 UNK 0.0148
15 C8 -2.1574 2.8809 -0.3066 C.3 1 UNK -0.0161
16 C9 2.3769 2.2866 -0.2384 C.3 1 UNK -0.0456
17 C10 0.5344 -1.1043 0.2841 C.2 1 UNK 0.1381
18 C11 -1.3332 0.7285 1.7727 C.3 1 UNK -0.0559
19 C12 4.1386 0.5163 0.0545 C.2 1 UNK -0.0597
20 C13 3.7503 1.9505 0.3256 C.3 1 UNK -0.0305
21 C14 3.5140 -1.9195 -0.2073 C.3 1 UNK -0.0363
22 C15 -3.7402 0.9425 0.1075 C.2 1 UNK 0.2022
23 C16 3.1548 -0.7013 1.9891 C.3 1 UNK -0.0552
24 C17 4.9939 -2.2486 -0.0861 C.3 1 UNK 0.0107
25 C18 5.3420 0.2557 -0.4838 C.2 1 UNK -0.0194
26 C19 5.8262 -1.1323 -0.6561 C.2 1 UNK 0.1561
27 C20 -4.0697 -0.5318 0.0066 C.3 1 UNK 0.1530
28 C21 -5.8878 -2.0245 -0.2171 C.2 1 UNK 0.3043
29 C22 -7.3805 -2.0747 -0.3415 C.3 1 UNK 0.0332
30 H -1.6527 1.2688 -2.2662 H 1 UNK 0.2108
31 H1 0.1622 1.5226 -1.3365 H 1 UNK 0.0310
32 H2 1.2645 1.4252 1.3511 H 1 UNK 0.0311
33 H3 1.8168 -0.2236 -1.1390 H 1 UNK 0.0389
34 H4 -0.2232 3.7362 -0.7687 H 1 UNK 0.0269
35 H5 -0.4187 3.4169 0.9031 H 1 UNK 0.0269
36 H6 -0.8609 -0.7661 -1.2943 H 1 UNK 0.0348
37 H7 -1.5752 -1.3980 0.1713 H 1 UNK 0.0348
38 H8 -2.7041 3.2735 0.5252 H 1 UNK 0.0297
39 H9 -2.4755 3.4140 -1.1781 H 1 UNK 0.0297
40 H10 2.1154 3.2834 0.0496 H 1 UNK 0.0271
41 H11 2.4173 2.2011 -1.3042 H 1 UNK 0.0271
42 H12 -1.5687 1.7217 2.0938 H 1 UNK 0.0236
43 H13 -0.4140 0.4166 2.2230 H 1 UNK 0.0236
44 H14 -2.1180 0.0632 2.0665 H 1 UNK 0.0236
45 H15 3.7379 2.1108 1.3834 H 1 UNK 0.0310
46 H16 4.4679 2.5831 -0.1537 H 1 UNK 0.0310
47 H17 3.2612 -1.8778 -1.2462 H 1 UNK 0.0278
48 H18 2.9795 -2.6870 0.3125 H 1 UNK 0.0278
49 H19 2.8823 0.2314 2.4371 H 1 UNK 0.0238
50 H20 4.1426 -0.9709 2.2995 H 1 UNK 0.0238
51 H21 2.4650 -1.4595 2.2961 H 1 UNK 0.0238
52 H22 5.1997 -3.1514 -0.6223 H 1 UNK 0.0345
53 H23 5.2391 -2.3721 0.9481 H 1 UNK 0.0345
54 H24 5.9416 1.0404 -0.7836 H 1 UNK 0.0652
55 H25 -3.5807 -0.9432 -0.8516 H 1 UNK 0.0779
56 H26 -3.7324 -1.0216 0.8961 H 1 UNK 0.0779
57 H27 -7.7735 -1.0797 -0.3240 H 1 UNK 0.0342
58 H28 -7.7879 -2.6335 0.4750 H 1 UNK 0.0342
59 H29 -7.6458 -2.5468 -1.2644 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 11 1
2 2 17 2
3 3 22 2
4 4 27 1
5 4 28 1
6 5 26 2
7 6 28 2
8 7 8 1
9 7 9 1
10 7 13 1
11 8 11 1
12 8 14 1
13 8 18 1
14 9 10 1
15 9 16 1
16 10 12 1
17 10 17 1
18 11 15 1
19 11 22 1
20 12 19 1
21 12 21 1
22 12 23 1
23 13 15 1
24 14 17 1
25 16 20 1
26 19 20 1
27 19 25 2
28 21 24 1
29 22 27 1
30 24 26 1
31 25 26 1
32 28 29 1
33 1 30 1
34 7 31 1
35 9 32 1
36 10 33 1
37 13 34 1
38 13 35 1
39 14 36 1
40 14 37 1
41 15 38 1
42 15 39 1
43 16 40 1
44 16 41 1
45 18 42 1
46 18 43 1
47 18 44 1
48 20 45 1
49 20 46 1
50 21 47 1
51 21 48 1
52 23 49 1
53 23 50 1
54 23 51 1
55 24 52 1
56 24 53 1
57 25 54 1
58 27 55 1
59 27 56 1
60 29 57 1
61 29 58 1
62 29 59 1
@<TRIPOS>MOLECULE
FDBD01169
36 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 3.2271 -1.0934 -0.3868 S.O2 1 UNK 0.0746
2 O -3.2067 -0.7041 -0.0549 O.3 1 UNK -0.4866
3 O1 4.5537 -1.2887 0.1863 O.2 1 UNK -0.1499
4 O2 2.9964 -1.4835 -1.7723 O.2 1 UNK -0.1499
5 O3 -5.3381 1.0401 -0.5798 O.3 1 UNK -0.3796
6 N 2.0829 -1.8810 0.6322 N.pl3 1 UNK -0.1836
7 N1 0.0976 -0.9088 1.4563 N.ar 1 UNK -0.2180
8 N2 0.1395 -1.9802 -0.7018 N.ar 1 UNK -0.2180
9 C 2.8120 0.5927 -0.2045 C.ar 1 UNK 0.1086
10 C1 3.4128 1.3546 0.7977 C.ar 1 UNK -0.0351
11 C2 1.8791 1.1779 -1.0607 C.ar 1 UNK -0.0351
12 C3 0.6900 -1.5718 0.4515 C.ar 1 UNK 0.2349
13 C4 -3.8680 0.0032 0.9998 C.3 1 UNK 0.1130
14 C5 3.0807 2.7014 0.9438 C.ar 1 UNK -0.0599
15 C6 1.5471 2.5248 -0.9146 C.ar 1 UNK -0.0599
16 C7 -1.8991 -0.9952 0.1151 C.ar 1 UNK 0.1567
17 C8 2.1480 3.2865 0.0877 C.ar 1 UNK -0.0616
18 C9 -5.3107 0.2489 0.6021 C.3 1 UNK 0.0814
19 C10 -1.2077 -0.6344 1.2535 C.ar 1 UNK 0.0744
20 C11 -1.1671 -1.6729 -0.8384 C.ar 1 UNK 0.0744
21 C12 -6.6693 1.2838 -1.0123 C.3 1 UNK 0.0366
22 H 2.3741 -2.5241 1.3184 H 1 UNK 0.1767
23 H1 4.1031 0.9218 1.4311 H 1 UNK 0.0637
24 H2 1.4346 0.6144 -1.8022 H 1 UNK 0.0637
25 H3 -3.3775 0.9395 1.1662 H 1 UNK 0.0720
26 H4 -3.8349 -0.5758 1.8990 H 1 UNK 0.0720
27 H5 3.5251 3.2649 1.6854 H 1 UNK 0.0618
28 H6 0.8569 2.9578 -1.5480 H 1 UNK 0.0618
29 H7 1.9024 4.2830 0.1958 H 1 UNK 0.0618
30 H8 -5.7963 -0.6867 0.4186 H 1 UNK 0.0593
31 H9 -5.8206 0.7609 1.3912 H 1 UNK 0.0593
32 H10 -1.7183 -0.1256 1.9920 H 1 UNK 0.0869
33 H11 -1.6465 -1.9612 -1.7056 H 1 UNK 0.0869
34 H12 -6.6522 1.8799 -1.9007 H 1 UNK 0.0524
35 H13 -7.2043 1.8030 -0.2447 H 1 UNK 0.0524
36 H14 -7.1540 0.3521 -1.2171 H 1 UNK 0.0524
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 6 1
4 1 9 1
5 2 13 1
6 2 16 1
7 5 18 1
8 5 21 1
9 6 12 1
10 7 12 ar
11 7 19 ar
12 8 12 ar
13 8 20 ar
14 9 10 ar
15 9 11 ar
16 10 14 ar
17 11 15 ar
18 13 18 1
19 14 17 ar
20 15 17 ar
21 16 19 ar
22 16 20 ar
23 6 22 1
24 10 23 1
25 11 24 1
26 13 25 1
27 13 26 1
28 14 27 1
29 15 28 1
30 17 29 1
31 18 30 1
32 18 31 1
33 19 32 1
34 20 33 1
35 21 34 1
36 21 35 1
37 21 36 1
@<TRIPOS>MOLECULE
FDBD01170
57 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 3.4058 -2.9509 -0.7147 F 1 UNK -0.2407
2 O -3.0955 -0.2820 1.9862 O.3 1 UNK -0.3802
3 O1 0.0685 2.2978 -1.3172 O.3 1 UNK -0.3914
4 O2 -5.4065 -0.2137 -0.2738 O.2 1 UNK -0.2919
5 O3 -4.7558 2.6380 -0.3768 O.3 1 UNK -0.3874
6 O4 6.0535 0.3469 1.7687 O.2 1 UNK -0.2879
7 C -1.9396 0.2027 -0.1566 C.3 1 UNK 0.0094
8 C1 -0.9664 -0.9842 0.0173 C.3 1 UNK -0.0289
9 C2 0.4057 -0.7674 -0.6427 C.3 1 UNK -0.0284
10 C3 1.0847 0.4901 0.0047 C.3 1 UNK 0.0009
11 C4 -3.1864 -0.3874 0.5707 C.3 1 UNK 0.1340
12 C5 -1.7958 -2.1995 -0.3953 C.3 1 UNK -0.0437
13 C6 -1.2841 1.4371 0.4975 C.3 1 UNK -0.0178
14 C7 -3.2352 -1.8666 0.0773 C.3 1 UNK -0.0071
15 C8 0.1426 1.7367 -0.0134 C.3 1 UNK 0.0600
16 C9 2.5601 0.7177 -0.5145 C.3 1 UNK 0.0158
17 C10 1.2844 -2.0184 -0.4737 C.3 1 UNK -0.0143
18 C11 -2.2793 0.4989 -1.6435 C.3 1 UNK -0.0562
19 C12 2.7044 -1.8096 -0.9786 C.3 1 UNK 0.1235
20 C13 3.3214 -0.6007 -0.3211 C.2 1 UNK -0.0226
21 C14 -4.4635 0.3426 0.2869 C.2 1 UNK 0.1904
22 C15 -3.7455 -2.8697 1.1077 C.3 1 UNK -0.0594
23 C16 2.6423 1.1112 -2.0063 C.3 1 UNK -0.0519
24 C17 3.2132 1.8517 0.2618 C.2 1 UNK -0.0701
25 C18 4.4393 -0.7105 0.4141 C.2 1 UNK -0.0122
26 C19 -4.5206 1.7899 0.7273 C.3 1 UNK 0.1052
27 C20 4.3245 1.7458 0.9965 C.2 1 UNK -0.0180
28 C21 5.0237 0.4536 1.1114 C.2 1 UNK 0.1788
29 H -2.2904 -0.7278 2.2926 H 1 UNK 0.2108
30 H1 0.9638 2.4865 -1.6394 H 1 UNK 0.2098
31 H2 -4.7890 3.5594 -0.0754 H 1 UNK 0.2100
32 H3 -0.6198 -1.1250 1.0198 H 1 UNK 0.0310
33 H4 0.2823 -0.5989 -1.6921 H 1 UNK 0.0308
34 H5 1.2263 0.2959 1.0474 H 1 UNK 0.0340
35 H6 -1.4350 -3.0845 0.0858 H 1 UNK 0.0272
36 H7 -1.7465 -2.3873 -1.4475 H 1 UNK 0.0272
37 H8 -1.2354 1.2721 1.5536 H 1 UNK 0.0297
38 H9 -1.8886 2.2814 0.2394 H 1 UNK 0.0297
39 H10 -3.9528 -1.9541 -0.7116 H 1 UNK 0.0330
40 H11 0.5816 2.4395 0.6636 H 1 UNK 0.0596
41 H12 0.8415 -2.8245 -1.0205 H 1 UNK 0.0299
42 H13 1.3414 -2.2350 0.5726 H 1 UNK 0.0299
43 H14 -2.7327 -0.3641 -2.0845 H 1 UNK 0.0236
44 H15 -1.3815 0.7402 -2.1732 H 1 UNK 0.0236
45 H16 -2.9577 1.3247 -1.6967 H 1 UNK 0.0236
46 H17 2.7159 -1.6216 -2.0319 H 1 UNK 0.0699
47 H18 -3.0952 -2.8702 1.9574 H 1 UNK 0.0233
48 H19 -3.7661 -3.8475 0.6738 H 1 UNK 0.0233
49 H20 -4.7330 -2.5948 1.4145 H 1 UNK 0.0233
50 H21 2.1946 0.3439 -2.6027 H 1 UNK 0.0241
51 H22 3.6678 1.2292 -2.2881 H 1 UNK 0.0241
52 H23 2.1215 2.0330 -2.1613 H 1 UNK 0.0241
53 H24 2.7611 2.7783 0.2173 H 1 UNK 0.0582
54 H25 4.9014 -1.6298 0.4941 H 1 UNK 0.0656
55 H26 -5.3118 1.9101 1.4375 H 1 UNK 0.0637
56 H27 -3.5823 2.0525 1.1694 H 1 UNK 0.0637
57 H28 4.6956 2.5746 1.4868 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 19 1
2 2 11 1
3 3 15 1
4 4 21 2
5 5 26 1
6 6 28 2
7 7 8 1
8 7 11 1
9 7 13 1
10 7 18 1
11 8 9 1
12 8 12 1
13 9 10 1
14 9 17 1
15 10 15 1
16 10 16 1
17 11 14 1
18 11 21 1
19 12 14 1
20 13 15 1
21 14 22 1
22 16 20 1
23 16 23 1
24 16 24 1
25 17 19 1
26 19 20 1
27 20 25 2
28 21 26 1
29 24 27 2
30 25 28 1
31 27 28 1
32 2 29 1
33 3 30 1
34 5 31 1
35 8 32 1
36 9 33 1
37 10 34 1
38 12 35 1
39 12 36 1
40 13 37 1
41 13 38 1
42 14 39 1
43 15 40 1
44 17 41 1
45 17 42 1
46 18 43 1
47 18 44 1
48 18 45 1
49 19 46 1
50 22 47 1
51 22 48 1
52 22 49 1
53 23 50 1
54 23 51 1
55 23 52 1
56 24 53 1
57 25 54 1
58 26 55 1
59 26 56 1
60 27 57 1
@<TRIPOS>MOLECULE
FDBD01171
8 7 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.2349 1.2033 0.2204 O.3 1 UNK -0.3454
2 H -0.5385 1.9848 0.6388 H 1 UNK 0.2149
3 C 0.9561 0.9283 0.2296 C.3 1 UNK 0.2666
4 H1 1.2902 0.8264 1.2410 H 1 UNK 0.1251
5 O1 1.1366 -0.1228 -0.3660 O.3 1 UNK -0.3454
6 H2 0.7202 -0.9076 -0.0681 H 1 UNK 0.2149
7 O2 1.5928 1.8319 -0.3253 O.3 1 UNK -0.3454
8 H3 1.5588 2.7050 0.0132 H 1 UNK 0.2149
@<TRIPOS>BOND
1 1 3 1
2 3 7 1
3 3 5 1
4 1 2 1
5 7 8 1
6 5 6 1
7 3 4 1
@<TRIPOS>MOLECULE
FDBD01172
62 66 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.9055 0.1092 -1.1173 O.3 1 UNK -0.3910
2 O1 4.1971 -2.5941 0.6111 O.3 1 UNK -0.4677
3 O2 2.4334 -2.3042 -0.8525 O.2 1 UNK -0.2504
4 N -0.2786 2.0708 0.0548 N.4 1 UNK 0.2416
5 N1 -2.1965 -1.1128 -0.3866 N.4 1 UNK 0.2357
6 C 2.0917 0.3638 -0.1419 C.3 1 UNK -0.0128
7 C1 2.1486 1.8176 0.3753 C.3 1 UNK 0.0032
8 C2 0.6847 -0.2079 0.1134 C.3 1 UNK -0.0003
9 C3 -0.3895 0.6976 -0.5113 C.3 1 UNK 0.0234
10 C4 3.2059 -0.4749 0.5137 C.3 1 UNK 0.0857
11 C5 1.0287 2.6646 -0.2497 C.3 1 UNK -0.0283
12 C6 3.5268 2.4405 0.1227 C.3 1 UNK -0.0428
13 C7 4.5937 0.1446 0.2770 C.3 1 UNK 0.0684
14 C8 4.6387 1.5981 0.7526 C.3 1 UNK -0.0256
15 C9 -1.7786 0.1836 -0.2843 C.3 1 UNK 0.0249
16 C10 -1.3866 2.9416 -0.3923 C.3 1 UNK -0.0309
17 C11 -2.8758 0.9705 -0.0026 C.3 1 UNK 0.0200
18 C12 -2.7463 2.4454 0.1546 C.3 1 UNK -0.0039
19 C13 3.2098 -1.8840 -0.0053 C.2 1 UNK 0.3127
20 C14 -4.0058 0.1156 0.1017 C.3 1 UNK 0.0103
21 C15 -3.5523 -1.1853 -0.1430 C.3 1 UNK -0.0188
22 C16 -5.3732 0.3157 0.3774 C.3 1 UNK -0.0446
23 C17 -4.4043 -2.2955 -0.1256 C.3 1 UNK -0.0094
24 C18 -6.2349 -0.7867 0.3989 C.3 1 UNK -0.0524
25 C19 -5.7558 -2.0713 0.1510 C.3 1 UNK -0.0480
26 C20 4.3136 -3.9624 0.2083 C.3 1 UNK 0.0817
27 H 4.8802 -0.8083 -1.4311 H 1 UNK 0.2098
28 H1 -0.3547 1.9892 1.0687 H 1 UNK 0.2038
29 H2 -1.6985 -1.6843 0.2958 H 1 UNK 0.2021
30 H3 -2.0037 -1.4564 -1.3274 H 1 UNK 0.2021
31 H4 2.2668 0.3341 -1.1971 H 1 UNK 0.0316
32 H5 1.9929 1.7991 1.4338 H 1 UNK 0.0355
33 H6 0.5183 -0.2744 1.1683 H 1 UNK 0.0325
34 H7 0.6204 -1.1779 -0.3336 H 1 UNK 0.0325
35 H8 -0.2162 0.7088 -1.5671 H 1 UNK 0.0908
36 H9 2.9995 -0.4847 1.5636 H 1 UNK 0.0442
37 H10 1.0693 3.6563 0.1500 H 1 UNK 0.0817
38 H11 1.1620 2.6956 -1.3109 H 1 UNK 0.0817
39 H12 3.5493 3.4222 0.5477 H 1 UNK 0.0271
40 H13 3.6910 2.4829 -0.9338 H 1 UNK 0.0271
41 H14 5.3077 -0.4252 0.8341 H 1 UNK 0.0601
42 H15 4.5265 1.6174 1.8165 H 1 UNK 0.0290
43 H16 5.5785 2.0148 0.4557 H 1 UNK 0.0290
44 H17 -0.7382 0.3957 -0.1522 H 1 UNK 0.0910
45 H18 -1.4201 2.9419 -1.4618 H 1 UNK 0.0815
46 H19 -1.2122 3.9291 -0.0191 H 1 UNK 0.0815
47 H20 -3.3350 1.9277 0.1305 H 1 UNK 0.0364
48 H21 -3.5367 2.9258 -0.3834 H 1 UNK 0.0322
49 H22 -2.8038 2.6846 1.1959 H 1 UNK 0.0322
50 H23 -4.6593 0.9309 0.3324 H 1 UNK 0.0360
51 H24 -3.8256 -2.2182 -0.2016 H 1 UNK 0.0853
52 H25 -5.7463 0.9894 -0.3655 H 1 UNK 0.0270
53 H26 -5.3800 0.6631 1.3894 H 1 UNK 0.0270
54 H27 -4.0338 -2.9714 0.6165 H 1 UNK 0.0320
55 H28 -4.3906 -2.6635 -1.1302 H 1 UNK 0.0320
56 H29 -6.9918 -0.5967 -0.3331 H 1 UNK 0.0265
57 H30 -6.5302 -0.8374 1.4261 H 1 UNK 0.0265
58 H31 -5.9900 -2.6554 1.0164 H 1 UNK 0.0267
59 H32 -6.2300 -2.3243 -0.7742 H 1 UNK 0.0267
60 H33 5.1125 -4.4263 0.7481 H 1 UNK 0.0661
61 H34 4.5177 -4.0092 -0.8410 H 1 UNK 0.0661
62 H35 3.3976 -4.4748 0.4167 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 13 1
2 2 19 1
3 2 26 1
4 3 19 2
5 4 9 1
6 4 11 1
7 4 16 1
8 5 15 1
9 5 21 1
10 6 7 1
11 6 8 1
12 6 10 1
13 7 11 1
14 7 12 1
15 8 9 1
16 9 15 1
17 10 13 1
18 10 19 1
19 12 14 1
20 13 14 1
21 15 17 1
22 16 18 1
23 17 18 1
24 17 20 1
25 20 21 1
26 20 22 1
27 21 23 1
28 22 24 1
29 23 25 1
30 24 25 1
31 1 27 1
32 4 28 1
33 5 29 1
34 5 30 1
35 6 31 1
36 7 32 1
37 8 33 1
38 8 34 1
39 9 35 1
40 10 36 1
41 11 37 1
42 11 38 1
43 12 39 1
44 12 40 1
45 13 41 1
46 14 42 1
47 14 43 1
48 15 44 1
49 16 45 1
50 16 46 1
51 17 47 1
52 18 48 1
53 18 49 1
54 20 50 1
55 21 51 1
56 22 52 1
57 22 53 1
58 23 54 1
59 23 55 1
60 24 56 1
61 24 57 1
62 25 58 1
63 25 59 1
64 26 60 1
65 26 61 1
66 26 62 1
@<TRIPOS>MOLECULE
FDBD01173
44 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 4.9343 -4.3123 0.1083 Cl 1 UNK -0.0835
2 O -3.8398 0.0230 0.6388 O.3 1 UNK -0.4805
3 O1 -5.4111 -2.9116 -0.6908 O.co2 1 UNK -0.5457
4 O2 -5.9944 -1.4486 0.9333 O.co2 1 UNK -0.5457
5 O3 3.9862 2.2639 0.4175 O.2 1 UNK -0.2702
6 N 2.1081 1.6850 -0.8145 N.am 1 UNK -0.3110
7 C -3.9240 -1.0596 -0.2884 C.3 1 UNK 0.1438
8 C1 0.6406 3.4178 0.1558 C.3 1 UNK -0.0120
9 C2 -0.5435 2.5206 0.2841 C.ar 1 UNK -0.0457
10 C3 1.5932 3.0181 -0.9778 C.3 1 UNK 0.0159
11 C4 -2.7535 0.8455 0.5217 C.ar 1 UNK 0.1218
12 C5 -3.9911 -0.4728 -1.6953 C.3 1 UNK -0.0198
13 C6 -2.7006 -1.9492 -0.0886 C.3 1 UNK -0.0198
14 C7 -1.7126 2.8039 -0.4220 C.ar 1 UNK -0.0551
15 C8 -0.4821 1.3977 1.1092 C.ar 1 UNK -0.0551
16 C9 -2.8201 1.9644 -0.3029 C.ar 1 UNK -0.0196
17 C10 -1.5896 0.5581 1.2283 C.ar 1 UNK -0.0196
18 C11 -5.2077 -1.8005 0.0622 C.2 1 UNK 0.0845
19 C12 3.2803 1.4142 -0.1194 C.2 1 UNK 0.2441
20 C13 3.6916 -0.0122 -0.0630 C.ar 1 UNK 0.0368
21 C14 5.0300 -0.3137 0.0812 C.ar 1 UNK -0.0483
22 C15 2.7228 -0.9898 -0.1554 C.ar 1 UNK -0.0483
23 C16 5.4169 -1.6527 0.1352 C.ar 1 UNK -0.0427
24 C17 3.1096 -2.3289 -0.1014 C.ar 1 UNK -0.0427
25 C18 4.4567 -2.6604 0.0438 C.ar 1 UNK 0.0410
26 H 1.6099 0.9342 -1.2112 H 1 UNK 0.1490
27 H1 1.1834 3.3955 1.0776 H 1 UNK 0.0328
28 H2 0.2706 4.3950 -0.0748 H 1 UNK 0.0328
29 H3 1.0642 3.0712 -1.9064 H 1 UNK 0.0465
30 H4 2.4229 3.6935 -0.9612 H 1 UNK 0.0465
31 H5 -3.0773 0.0401 -1.9118 H 1 UNK 0.0272
32 H6 -4.8090 0.2144 -1.7565 H 1 UNK 0.0272
33 H7 -4.1341 -1.2614 -2.4042 H 1 UNK 0.0272
34 H8 -1.8166 -1.4023 -0.3423 H 1 UNK 0.0272
35 H9 -2.7797 -2.8110 -0.7178 H 1 UNK 0.0272
36 H10 -2.6475 -2.2582 0.9344 H 1 UNK 0.0272
37 H11 -1.7581 3.6347 -1.0326 H 1 UNK 0.0621
38 H12 0.3828 1.1880 1.6316 H 1 UNK 0.0621
39 H13 -3.6859 2.1724 -0.8245 H 1 UNK 0.0654
40 H14 -1.5460 -0.2732 1.8382 H 1 UNK 0.0654
41 H15 5.7331 0.4387 0.1480 H 1 UNK 0.0625
42 H16 1.7286 -0.7348 -0.2627 H 1 UNK 0.0625
43 H17 6.4136 -1.8979 0.2428 H 1 UNK 0.0632
44 H18 2.3991 -3.0743 -0.1689 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 25 1
2 2 7 1
3 2 11 1
4 3 18 ar
5 4 18 ar
6 5 19 2
7 6 10 1
8 6 19 am
9 7 12 1
10 7 13 1
11 7 18 1
12 8 9 1
13 8 10 1
14 9 14 ar
15 9 15 ar
16 11 16 ar
17 11 17 ar
18 14 16 ar
19 15 17 ar
20 19 20 1
21 20 21 ar
22 20 22 ar
23 21 23 ar
24 22 24 ar
25 23 25 ar
26 24 25 ar
27 6 26 1
28 8 27 1
29 8 28 1
30 10 29 1
31 10 30 1
32 12 31 1
33 12 32 1
34 12 33 1
35 13 34 1
36 13 35 1
37 13 36 1
38 14 37 1
39 15 38 1
40 16 39 1
41 17 40 1
42 21 41 1
43 22 42 1
44 23 43 1
45 24 44 1
@<TRIPOS>MOLECULE
FDBD01174
54 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.7383 -1.8890 -1.5290 O.3 1 UNK -0.4907
2 O1 3.4655 -1.9815 -1.3324 O.3 1 UNK -0.4885
3 O2 4.7566 -0.6869 0.7413 O.3 1 UNK -0.4913
4 O3 -5.1813 -1.9087 0.0638 O.3 1 UNK -0.4913
5 O4 -4.5224 0.1332 -1.7091 O.2 1 UNK -0.2840
6 O5 0.0578 4.6928 -0.2498 O.2 1 UNK -0.2761
7 N 0.1344 2.3752 -0.4484 N.am 1 UNK -0.3087
8 C -0.8240 2.0580 0.5916 C.3 1 UNK 0.0493
9 C1 -0.1880 2.1262 1.9981 C.3 1 UNK -0.0263
10 C2 0.4736 0.8617 2.5573 C.3 1 UNK -0.0249
11 C3 -1.5790 0.7792 0.2184 C.ar 1 UNK -0.0157
12 C4 1.2659 0.0917 1.5357 C.ar 1 UNK -0.0324
13 C5 0.6013 -0.5758 0.4868 C.ar 1 UNK 0.0312
14 C6 -0.8857 -0.5074 0.3911 C.ar 1 UNK -0.0088
15 C7 1.3510 -1.2678 -0.4776 C.ar 1 UNK 0.1731
16 C8 2.6643 0.0440 1.6082 C.ar 1 UNK -0.0123
17 C9 -2.8056 0.9251 -0.3171 C.ar 1 UNK -0.0057
18 C10 -1.4966 -1.6950 0.5679 C.ar 1 UNK -0.0500
19 C11 2.7425 -1.3084 -0.3919 C.ar 1 UNK 0.2041
20 C12 3.3974 -0.6551 0.6495 C.ar 1 UNK 0.1655
21 C13 -3.7632 -0.1094 -0.7732 C.ar 1 UNK 0.2206
22 C14 0.4894 3.6701 -0.7756 C.2 1 UNK 0.2104
23 C15 -2.9033 -1.9960 0.6128 C.ar 1 UNK -0.0155
24 C16 -3.9092 -1.3628 0.0035 C.ar 1 UNK 0.1665
25 C17 1.5208 3.7148 -1.8710 C.3 1 UNK 0.0122
26 C18 0.5406 -1.1427 -2.7102 C.3 1 UNK 0.0790
27 C19 4.4007 -1.2488 -2.0961 C.3 1 UNK 0.0791
28 C20 5.3460 -1.7374 1.4797 C.3 1 UNK 0.0790
29 C21 -5.8878 -1.3994 1.1756 C.3 1 UNK 0.0790
30 H 0.5516 1.6342 -0.9445 H 1 UNK 0.1493
31 H1 -1.5841 2.8081 0.6584 H 1 UNK 0.0548
32 H2 -0.9608 2.4086 2.6821 H 1 UNK 0.0289
33 H3 0.6184 2.8212 1.8904 H 1 UNK 0.0289
34 H4 -0.2924 0.2219 2.9431 H 1 UNK 0.0314
35 H5 1.1614 1.1769 3.3139 H 1 UNK 0.0314
36 H6 3.1549 0.5291 2.3757 H 1 UNK 0.0658
37 H7 -3.1257 1.9002 -0.4258 H 1 UNK 0.0660
38 H8 -0.8666 -2.5035 0.6882 H 1 UNK 0.0625
39 H9 -3.1698 -2.8077 1.1918 H 1 UNK 0.0655
40 H10 1.7643 4.7334 -2.0903 H 1 UNK 0.0322
41 H11 1.1293 3.2447 -2.7489 H 1 UNK 0.0322
42 H12 2.4020 3.1981 -1.5525 H 1 UNK 0.0322
43 H13 0.0537 -1.7540 -3.4410 H 1 UNK 0.0660
44 H14 1.4870 -0.8184 -3.0898 H 1 UNK 0.0660
45 H15 -0.0688 -0.2898 -2.4954 H 1 UNK 0.0660
46 H16 4.8883 -1.9041 -2.7873 H 1 UNK 0.0660
47 H17 5.1286 -0.8116 -1.4450 H 1 UNK 0.0660
48 H18 3.8938 -0.4756 -2.6347 H 1 UNK 0.0660
49 H19 6.4106 -1.6313 1.4633 H 1 UNK 0.0660
50 H20 5.0744 -2.6760 1.0437 H 1 UNK 0.0660
51 H21 4.9994 -1.7005 2.4913 H 1 UNK 0.0660
52 H22 -6.8661 -1.8319 1.2051 H 1 UNK 0.0660
53 H23 -5.9704 -0.3361 1.0891 H 1 UNK 0.0660
54 H24 -5.3622 -1.6444 2.0749 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 15 1
2 1 26 1
3 2 19 1
4 2 27 1
5 3 20 1
6 3 28 1
7 4 24 1
8 4 29 1
9 5 21 2
10 6 22 2
11 7 8 1
12 7 22 am
13 8 9 1
14 8 11 1
15 9 10 1
16 10 12 1
17 11 14 ar
18 11 17 ar
19 12 13 ar
20 12 16 ar
21 13 14 1
22 13 15 ar
23 14 18 ar
24 15 19 ar
25 16 20 ar
26 17 21 ar
27 18 23 ar
28 19 20 ar
29 21 24 ar
30 22 25 1
31 23 24 ar
32 7 30 1
33 8 31 1
34 9 32 1
35 9 33 1
36 10 34 1
37 10 35 1
38 16 36 1
39 17 37 1
40 18 38 1
41 23 39 1
42 25 40 1
43 25 41 1
44 25 42 1
45 26 43 1
46 26 44 1
47 26 45 1
48 27 46 1
49 27 47 1
50 27 48 1
51 28 49 1
52 28 50 1
53 28 51 1
54 29 52 1
55 29 53 1
56 29 54 1
@<TRIPOS>MOLECULE
FDBD01175
57 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.2640 0.5688 0.7167 O.3 1 UNK -0.4572
2 O1 6.4716 1.1752 0.5853 O.2 1 UNK -0.2508
3 O2 -6.7835 0.5926 -0.2920 O.2 1 UNK -0.2927
4 C 1.0014 -0.7451 -0.3565 C.3 1 UNK -0.0254
5 C1 1.8716 -1.9637 -0.2316 C.3 1 UNK -0.0305
6 C2 3.2859 -1.4628 -0.1843 C.3 1 UNK 0.0029
7 C3 1.8068 0.4523 0.2345 C.3 1 UNK 0.0115
8 C4 -0.4400 -0.7959 0.1470 C.3 1 UNK -0.0303
9 C5 3.2705 0.0742 -0.1946 C.3 1 UNK 0.1226
10 C6 2.7480 -2.3284 0.9299 C.3 1 UNK -0.0428
11 C7 -1.2012 -1.9752 -0.4062 C.3 1 UNK -0.0306
12 C8 -1.1667 0.5230 -0.2878 C.3 1 UNK -0.0285
13 C9 -2.6934 -1.8894 -0.5866 C.3 1 UNK -0.0156
14 C10 1.1533 1.7015 -0.3932 C.3 1 UNK -0.0434
15 C11 -2.1224 -2.7654 0.4901 C.3 1 UNK -0.0426
16 C12 -2.6469 0.5711 0.2590 C.3 1 UNK -0.0069
17 C13 -0.3366 1.8084 -0.0038 C.3 1 UNK -0.0485
18 C14 3.7284 0.6199 -1.5428 C.3 1 UNK -0.0020
19 C15 -3.4371 -0.6568 -0.2399 C.2 1 UNK -0.0567
20 C16 1.7490 0.6526 1.7772 C.3 1 UNK -0.0556
21 C17 -3.3535 1.8504 -0.2714 C.3 1 UNK -0.0366
22 C18 5.2375 0.6071 -1.4187 C.3 1 UNK 0.0486
23 C19 -2.6796 0.5922 1.8080 C.3 1 UNK -0.0555
24 C20 5.4288 0.8327 0.0503 C.2 1 UNK 0.3078
25 C21 -4.7673 -0.5967 -0.4477 C.2 1 UNK -0.0192
26 C22 -4.8330 1.9201 0.0885 C.3 1 UNK 0.0107
27 C23 -5.5557 0.6372 -0.2292 C.2 1 UNK 0.1561
28 H 0.8005 -0.6442 -1.4026 H 1 UNK 0.0313
29 H1 1.1932 -2.6093 -0.7491 H 1 UNK 0.0308
30 H2 4.2276 -1.5297 -0.6879 H 1 UNK 0.0342
31 H3 -0.4131 -0.8977 1.2118 H 1 UNK 0.0309
32 H4 3.0965 -3.3337 1.0428 H 1 UNK 0.0272
33 H5 2.6741 -2.2353 1.9933 H 1 UNK 0.0272
34 H6 -0.3732 -2.2129 -1.0408 H 1 UNK 0.0310
35 H7 -1.2453 0.5032 -1.3547 H 1 UNK 0.0312
36 H8 -3.3612 -2.0367 -1.4096 H 1 UNK 0.0349
37 H9 1.2318 1.6383 -1.4584 H 1 UNK 0.0272
38 H10 1.6617 2.5692 -0.0278 H 1 UNK 0.0272
39 H11 -2.2337 -2.4908 1.5182 H 1 UNK 0.0274
40 H12 -2.2178 -3.7976 0.7554 H 1 UNK 0.0274
41 H13 -0.3949 2.0204 1.0434 H 1 UNK 0.0268
42 H14 -0.7566 2.5843 -0.6092 H 1 UNK 0.0268
43 H15 3.3636 1.6134 -1.6998 H 1 UNK 0.0309
44 H16 3.3681 0.0499 -2.3736 H 1 UNK 0.0309
45 H17 2.1922 -0.1913 2.2633 H 1 UNK 0.0236
46 H18 0.7291 0.7474 2.0866 H 1 UNK 0.0236
47 H19 2.2859 1.5394 2.0421 H 1 UNK 0.0236
48 H20 -3.2627 1.8704 -1.3374 H 1 UNK 0.0278
49 H21 -2.8766 2.6888 0.1918 H 1 UNK 0.0278
50 H22 5.6820 1.3921 -1.9941 H 1 UNK 0.0379
51 H23 5.6935 -0.2904 -1.7813 H 1 UNK 0.0379
52 H24 -2.1960 -0.2838 2.1869 H 1 UNK 0.0238
53 H25 -3.6956 0.6119 2.1431 H 1 UNK 0.0238
54 H26 -2.1698 1.4631 2.1637 H 1 UNK 0.0238
55 H27 -5.2563 -1.4455 -0.7724 H 1 UNK 0.0652
56 H28 -5.2852 2.7167 -0.4645 H 1 UNK 0.0345
57 H29 -4.9076 2.0874 1.1427 H 1 UNK 0.0345
@<TRIPOS>BOND
1 1 9 1
2 1 24 1
3 2 24 2
4 3 27 2
5 4 5 1
6 4 7 1
7 4 8 1
8 5 6 1
9 5 10 1
10 6 9 1
11 6 10 1
12 7 9 1
13 7 14 1
14 7 20 1
15 8 11 1
16 8 12 1
17 9 18 1
18 11 13 1
19 11 15 1
20 12 16 1
21 12 17 1
22 13 15 1
23 13 19 1
24 14 17 1
25 16 19 1
26 16 21 1
27 16 23 1
28 18 22 1
29 19 25 2
30 21 26 1
31 22 24 1
32 25 27 1
33 26 27 1
34 4 28 1
35 5 29 1
36 6 30 1
37 8 31 1
38 10 32 1
39 10 33 1
40 11 34 1
41 12 35 1
42 13 36 1
43 14 37 1
44 14 38 1
45 15 39 1
46 15 40 1
47 17 41 1
48 17 42 1
49 18 43 1
50 18 44 1
51 20 45 1
52 20 46 1
53 20 47 1
54 21 48 1
55 21 49 1
56 22 50 1
57 22 51 1
58 23 52 1
59 23 53 1
60 23 54 1
61 25 55 1
62 26 56 1
63 26 57 1
@<TRIPOS>MOLECULE
FDBD01176
118 125 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 19.2118 -1.7621 0.0155 O.3 1 UNK -0.3877
2 O1 11.3389 -2.5925 0.6358 O.3 1 UNK -0.3480
3 O2 18.2928 4.2655 -2.4110 O.3 1 UNK -0.4571
4 O3 9.8136 -0.8684 1.1958 O.3 1 UNK -0.3456
5 O4 20.2972 5.2283 -2.2750 O.2 1 UNK -0.2456
6 O5 8.2618 -1.1896 -1.9844 O.3 1 UNK -0.3890
7 O6 6.5234 0.0935 -0.1746 O.3 1 UNK -0.3429
8 O7 4.3497 0.3127 -0.9587 O.3 1 UNK -0.3456
9 O8 1.1003 -0.5917 0.2548 O.3 1 UNK -0.3429
10 O9 2.7885 -1.2796 2.4153 O.3 1 UNK -0.3890
11 O10 0.2791 -2.6241 -0.6119 O.3 1 UNK -0.3456
12 O11 -3.5030 -1.2305 -0.0747 O.3 1 UNK -0.3890
13 O12 -2.7502 -4.0559 -0.5525 O.3 1 UNK -0.3867
14 C 18.0131 -0.9772 0.0229 C.3 1 UNK 0.0751
15 C1 17.1070 -1.4369 1.1910 C.3 1 UNK -0.0083
16 C2 15.8293 -0.5643 1.2847 C.3 1 UNK -0.0299
17 C3 18.3673 0.5225 0.1026 C.3 1 UNK 0.0036
18 C4 14.9149 -1.0328 2.4487 C.3 1 UNK -0.0259
19 C5 14.5676 -2.5383 2.2936 C.3 1 UNK -0.0330
20 C6 16.2535 0.9061 1.4921 C.3 1 UNK -0.0488
21 C7 17.0960 1.3826 0.2919 C.3 1 UNK -0.0442
22 C8 18.9615 0.7640 -1.2983 C.3 1 UNK -0.0081
23 C9 16.7188 -2.9195 1.0092 C.3 1 UNK -0.0470
24 C10 17.3543 -1.1087 -1.3651 C.3 1 UNK -0.0226
25 C11 15.8549 -3.3839 2.2000 C.3 1 UNK -0.0493
26 C12 18.0728 -0.0654 -2.2506 C.3 1 UNK -0.0432
27 C13 13.6341 -0.1628 2.4705 C.3 1 UNK -0.0448
28 C14 13.7145 -2.7841 1.0285 C.3 1 UNK -0.0232
29 C15 19.3944 0.8238 1.2121 C.3 1 UNK -0.0564
30 C16 15.6383 -0.8180 3.7955 C.3 1 UNK -0.0590
31 C17 12.3496 -0.9687 2.1841 C.3 1 UNK -0.0260
32 C18 12.5155 -1.8171 0.9048 C.3 1 UNK 0.0620
33 C19 19.0452 2.2124 -1.6902 C.2 1 UNK -0.0222
34 C20 17.8073 2.9377 -2.1442 C.3 1 UNK 0.1147
35 C21 20.1452 2.9635 -1.6814 C.2 1 UNK 0.0252
36 C22 10.2603 -1.7685 0.1720 C.3 1 UNK 0.1624
37 C23 19.5972 4.2387 -2.1430 C.2 1 UNK 0.3323
38 C24 9.0976 -2.6870 -0.2592 C.3 1 UNK 0.0270
39 C25 7.9102 -1.8406 -0.7596 C.3 1 UNK 0.0884
40 C26 8.7987 0.0111 0.6947 C.3 1 UNK 0.0875
41 C27 7.5398 -0.7937 0.3111 C.3 1 UNK 0.1134
42 C28 8.4392 1.0312 1.7911 C.3 1 UNK -0.0361
43 C29 5.2804 -0.5973 -0.3537 C.3 1 UNK 0.1626
44 C30 4.7615 -1.0950 1.0156 C.3 1 UNK 0.0270
45 C31 3.3168 -0.6186 1.2631 C.3 1 UNK 0.0884
46 C32 3.0949 -0.3285 -1.2406 C.3 1 UNK 0.0875
47 C33 2.4667 -0.9657 0.0265 C.3 1 UNK 0.1134
48 C34 2.1634 0.7198 -1.8816 C.3 1 UNK -0.0361
49 C35 0.2374 -1.1921 -0.7189 C.3 1 UNK 0.1626
50 C36 -1.1921 -0.6329 -0.5449 C.3 1 UNK 0.0270
51 C37 -2.1719 -1.7487 -0.1318 C.3 1 UNK 0.0881
52 C38 -0.6435 -3.2167 -1.5351 C.3 1 UNK 0.0871
53 C39 -2.1090 -2.9171 -1.1365 C.3 1 UNK 0.1070
54 C40 -0.3816 -4.7302 -1.6654 C.3 1 UNK -0.0361
55 H 19.6467 -1.6962 0.8800 H 1 UNK 0.2102
56 H1 8.4927 -1.8562 -2.6502 H 1 UNK 0.2099
57 H2 3.3273 -1.0577 3.1908 H 1 UNK 0.2099
58 H3 -3.5373 -0.4963 0.5582 H 1 UNK 0.2099
59 H4 -3.6632 -3.8277 -0.3175 H 1 UNK 0.2100
60 H5 17.6573 -1.3239 2.1017 H 1 UNK 0.0331
61 H6 15.2682 -0.6605 0.3787 H 1 UNK 0.0310
62 H7 14.0069 -2.8292 3.1573 H 1 UNK 0.0307
63 H8 16.8344 0.9850 2.3872 H 1 UNK 0.0268
64 H9 15.3790 1.5172 1.5739 H 1 UNK 0.0268
65 H10 16.5008 1.3203 -0.5951 H 1 UNK 0.0272
66 H11 17.4022 2.3903 0.4807 H 1 UNK 0.0272
67 H12 19.9863 0.4585 -1.3342 H 1 UNK 0.0353
68 H13 17.6061 -3.5155 0.9604 H 1 UNK 0.0269
69 H14 16.1599 -3.0296 0.1034 H 1 UNK 0.0269
70 H15 16.3076 -0.8947 -1.3062 H 1 UNK 0.0293
71 H16 17.4432 -2.0994 -1.7595 H 1 UNK 0.0293
72 H17 15.5920 -4.4123 2.0648 H 1 UNK 0.0268
73 H18 16.4157 -3.2631 3.1032 H 1 UNK 0.0268
74 H19 18.6742 -0.5550 -2.9878 H 1 UNK 0.0272
75 H20 17.3729 0.5541 -2.7714 H 1 UNK 0.0272
76 H21 13.7291 0.6017 1.7279 H 1 UNK 0.0271
77 H22 13.5420 0.2446 3.4556 H 1 UNK 0.0271
78 H23 13.3411 -3.7864 1.0597 H 1 UNK 0.0293
79 H24 14.3466 -2.6165 0.1815 H 1 UNK 0.0293
80 H25 18.9488 0.6458 2.1685 H 1 UNK 0.0236
81 H26 19.7008 1.8469 1.1462 H 1 UNK 0.0236
82 H27 20.2464 0.1878 1.0916 H 1 UNK 0.0236
83 H28 16.5322 -1.4056 3.8179 H 1 UNK 0.0235
84 H29 14.9954 -1.1160 4.5972 H 1 UNK 0.0235
85 H30 15.8887 0.2165 3.9048 H 1 UNK 0.0235
86 H31 11.5313 -0.2918 2.0537 H 1 UNK 0.0290
87 H32 12.1606 -1.6223 3.0099 H 1 UNK 0.0290
88 H33 12.6844 -1.1303 0.1019 H 1 UNK 0.0597
89 H34 17.4018 2.4912 -3.0280 H 1 UNK 0.0746
90 H35 17.0156 2.9137 -1.4248 H 1 UNK 0.0746
91 H36 21.1127 2.7153 -1.4217 H 1 UNK 0.0689
92 H37 10.6009 -1.1782 -0.6528 H 1 UNK 0.0910
93 H38 8.7841 -3.2769 0.5766 H 1 UNK 0.0340
94 H39 9.4308 -3.3249 -1.0510 H 1 UNK 0.0340
95 H40 7.0674 -2.4757 -0.9364 H 1 UNK 0.0622
96 H41 9.1639 0.5169 -0.1746 H 1 UNK 0.0621
97 H42 7.1582 -1.3010 1.1725 H 1 UNK 0.0649
98 H43 8.0757 0.5138 2.6543 H 1 UNK 0.0255
99 H44 7.6820 1.6939 1.4273 H 1 UNK 0.0255
100 H45 9.3102 1.5946 2.0535 H 1 UNK 0.0255
101 H46 5.4058 -1.4509 -0.9866 H 1 UNK 0.0910
102 H47 5.3937 -0.7129 1.7896 H 1 UNK 0.0340
103 H48 4.7734 -2.1649 1.0171 H 1 UNK 0.0340
104 H49 3.3000 0.4382 1.4300 H 1 UNK 0.0622
105 H50 3.2493 -1.1412 -1.9193 H 1 UNK 0.0621
106 H51 2.4612 -2.0219 -0.1444 H 1 UNK 0.0649
107 H52 2.0134 1.5291 -1.1979 H 1 UNK 0.0255
108 H53 1.2213 0.2672 -2.1107 H 1 UNK 0.0255
109 H54 2.6091 1.0905 -2.7809 H 1 UNK 0.0255
110 H55 0.5721 -0.9465 -1.7051 H 1 UNK 0.0910
111 H56 -1.5168 -0.2066 -1.4710 H 1 UNK 0.0340
112 H57 -1.1772 0.1113 0.2238 H 1 UNK 0.0340
113 H58 -1.8918 -2.1103 0.8355 H 1 UNK 0.0621
114 H59 -0.4867 -2.7753 -2.4971 H 1 UNK 0.0621
115 H60 -2.6237 -2.6569 -2.0378 H 1 UNK 0.0645
116 H61 -0.5309 -5.2010 -0.7162 H 1 UNK 0.0255
117 H62 0.6255 -4.8913 -1.9890 H 1 UNK 0.0255
118 H63 -1.0576 -5.1488 -2.3814 H 1 UNK 0.0255
@<TRIPOS>BOND
1 34 3 1
2 37 3 1
3 4 36 1
4 40 4 1
5 37 5 2
6 8 43 1
7 46 8 1
8 49 11 1
9 11 52 1
10 14 1 1
11 15 14 1
12 14 17 1
13 14 24 1
14 16 15 1
15 23 15 1
16 18 16 1
17 16 20 1
18 21 17 1
19 17 22 1
20 17 29 1
21 19 18 1
22 27 18 1
23 18 30 1
24 19 25 1
25 28 19 1
26 20 21 1
27 22 26 1
28 22 33 1
29 25 23 1
30 24 26 1
31 31 27 1
32 32 28 1
33 32 31 1
34 2 32 1
35 33 34 1
36 33 35 2
37 35 37 1
38 36 2 1
39 38 36 1
40 39 38 1
41 39 6 1
42 41 39 1
43 41 40 1
44 40 42 1
45 7 41 1
46 43 7 1
47 44 43 1
48 45 44 1
49 45 10 1
50 47 45 1
51 47 46 1
52 46 48 1
53 9 47 1
54 49 9 1
55 49 50 1
56 50 51 1
57 51 12 1
58 51 53 1
59 52 53 1
60 52 54 1
61 53 13 1
62 1 55 1
63 6 56 1
64 10 57 1
65 12 58 1
66 13 59 1
67 15 60 1
68 16 61 1
69 19 62 1
70 20 63 1
71 20 64 1
72 21 65 1
73 21 66 1
74 22 67 1
75 23 68 1
76 23 69 1
77 24 70 1
78 24 71 1
79 25 72 1
80 25 73 1
81 26 74 1
82 26 75 1
83 27 76 1
84 27 77 1
85 28 78 1
86 28 79 1
87 29 80 1
88 29 81 1
89 29 82 1
90 30 83 1
91 30 84 1
92 30 85 1
93 31 86 1
94 31 87 1
95 32 88 1
96 34 89 1
97 34 90 1
98 35 91 1
99 36 92 1
100 38 93 1
101 38 94 1
102 39 95 1
103 40 96 1
104 41 97 1
105 42 98 1
106 42 99 1
107 42 100 1
108 43 101 1
109 44 102 1
110 44 103 1
111 45 104 1
112 46 105 1
113 47 106 1
114 48 107 1
115 48 108 1
116 48 109 1
117 49 110 1
118 50 111 1
119 50 112 1
120 51 113 1
121 52 114 1
122 53 115 1
123 54 116 1
124 54 117 1
125 54 118 1
@<TRIPOS>MOLECULE
FDBD01177
15 15 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 1.7136 0.5787 -2.3503 C.ar 1 UNK -0.0608
2 H 2.1084 1.3149 -2.9562 H 1 UNK 0.0618
3 C1 0.9989 0.9259 -1.2012 C.ar 1 UNK -0.0441
4 H1 0.8779 1.9213 -0.9571 H 1 UNK 0.0627
5 C2 0.4458 -0.0596 -0.3783 C.ar 1 UNK 0.1044
6 C3 -0.3373 0.3625 0.8454 C.2 1 UNK 0.3900
7 O -0.4498 1.5925 1.0974 O.co2 1 UNK -0.2405
8 O1 -0.8602 -0.5136 1.5848 O.co2 1 UNK -0.2405
9 C4 0.6302 -1.4077 -0.7083 C.ar 1 UNK 0.1310
10 O2 0.0947 -2.4084 0.0937 O.3 1 UNK -0.5059
11 H2 0.2218 -3.3087 -0.1329 H 1 UNK 0.2922
12 C5 1.3562 -1.7573 -1.8503 C.ar 1 UNK -0.0194
13 H3 1.4969 -2.7526 -2.0841 H 1 UNK 0.0654
14 C6 1.8923 -0.7672 -2.6768 C.ar 1 UNK -0.0583
15 H4 2.4183 -1.0292 -3.5252 H 1 UNK 0.0619
@<TRIPOS>BOND
1 1 14 ar
2 1 3 ar
3 14 12 ar
4 12 9 ar
5 9 5 ar
6 9 10 1
7 5 3 ar
8 5 6 1
9 6 8 ar
10 6 7 ar
11 1 2 1
12 14 15 1
13 12 13 1
14 3 4 1
15 10 11 1
@<TRIPOS>MOLECULE
FDBD01178
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.2525 0.6356 0.5695 O.3 1 UNK -0.4216
2 O1 -2.4767 -1.2461 -1.8665 O.3 1 UNK -0.5059
3 O2 -0.1638 0.2074 -1.6843 O.2 1 UNK -0.2444
4 O3 2.4555 -2.7753 0.0727 O.co2 1 UNK -0.5445
5 O4 0.8589 -1.9104 1.4400 O.co2 1 UNK -0.5445
6 C 1.6140 0.6985 0.2607 C.ar 1 UNK 0.1408
7 C1 -1.9674 0.3277 -0.1292 C.ar 1 UNK 0.1007
8 C2 2.3773 -0.4472 0.3098 C.ar 1 UNK 0.0397
9 C3 -2.8761 -0.4817 -0.8111 C.ar 1 UNK 0.1308
10 C4 2.1404 1.9243 -0.0862 C.ar 1 UNK -0.0186
11 C5 -0.5673 0.3787 -0.5265 C.2 1 UNK 0.3480
12 C6 3.7341 -0.3640 -0.0030 C.ar 1 UNK -0.0494
13 C7 -2.3960 1.1037 0.9478 C.ar 1 UNK -0.0442
14 C8 3.4972 2.0075 -0.3991 C.ar 1 UNK -0.0582
15 C9 4.2941 0.8633 -0.3574 C.ar 1 UNK -0.0609
16 C10 -4.2135 -0.5149 -0.4161 C.ar 1 UNK -0.0194
17 C11 -3.7333 1.0704 1.3428 C.ar 1 UNK -0.0608
18 C12 -4.6421 0.2612 0.6608 C.ar 1 UNK -0.0583
19 C13 1.8123 -1.7387 0.6752 C.2 1 UNK 0.0752
20 H -1.5812 -1.2331 -2.1421 H 1 UNK 0.2922
21 H1 1.5420 2.7646 -0.1139 H 1 UNK 0.0654
22 H2 4.3236 -1.2105 0.0278 H 1 UNK 0.0625
23 H3 -1.7237 1.7024 1.4523 H 1 UNK 0.0627
24 H4 3.9115 2.9156 -0.6615 H 1 UNK 0.0619
25 H5 5.2979 0.9249 -0.5888 H 1 UNK 0.0618
26 H6 -4.8858 -1.1136 -0.9206 H 1 UNK 0.0654
27 H7 -4.0504 1.6444 2.1396 H 1 UNK 0.0618
28 H8 -5.6316 0.2367 0.9530 H 1 UNK 0.0619
@<TRIPOS>BOND
1 1 6 1
2 1 11 1
3 2 9 1
4 3 11 2
5 4 19 ar
6 5 19 ar
7 6 8 ar
8 6 10 ar
9 7 9 ar
10 7 11 1
11 7 13 ar
12 8 12 ar
13 8 19 1
14 9 16 ar
15 10 14 ar
16 12 15 ar
17 13 17 ar
18 14 15 ar
19 16 18 ar
20 17 18 ar
21 2 20 1
22 10 21 1
23 12 22 1
24 13 23 1
25 14 24 1
26 15 25 1
27 16 26 1
28 17 27 1
29 18 28 1
@<TRIPOS>MOLECULE
FDBD01179
35 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.6246 0.2985 -0.7574 O.3 1 UNK -0.4114
2 O1 -2.0438 -0.1126 1.4808 O.2 1 UNK -0.2258
3 N 3.0159 -0.8861 -0.0093 N.pl3 1 UNK -0.3895
4 N1 -3.7412 -0.4757 -0.0673 N.am 1 UNK -0.2732
5 C 1.8965 0.1572 -0.0464 C.ar 1 UNK 0.0187
6 C1 3.5914 -0.9381 1.4031 C.3 1 UNK -0.0147
7 C2 4.0896 -0.4902 -1.0190 C.3 1 UNK -0.0147
8 C3 2.5155 -2.2830 -0.3710 C.3 1 UNK -0.0147
9 C4 0.6612 -0.2809 -0.3889 C.ar 1 UNK 0.0006
10 C5 2.2349 1.4306 0.2678 C.ar 1 UNK -0.0417
11 C6 -0.3590 0.6697 -0.4214 C.ar 1 UNK 0.1349
12 C7 1.2146 2.3811 0.2353 C.ar 1 UNK -0.0566
13 C8 -0.0823 2.0006 -0.1093 C.ar 1 UNK -0.0191
14 C9 -2.4492 -0.1022 0.3190 C.2 1 UNK 0.4077
15 C10 -4.7061 -0.9126 0.9318 C.3 1 UNK 0.0060
16 C11 -4.2134 -0.4563 -1.4480 C.3 1 UNK 0.0060
17 H 3.9490 0.0321 1.6785 H 1 UNK 0.0413
18 H1 4.4001 -1.6381 1.4332 H 1 UNK 0.0413
19 H2 2.8286 -1.2447 2.0880 H 1 UNK 0.0413
20 H3 4.4560 0.4875 -0.7851 H 1 UNK 0.0413
21 H4 3.6700 -0.4878 -2.0033 H 1 UNK 0.0413
22 H5 4.8956 -1.1927 -0.9765 H 1 UNK 0.0413
23 H6 1.7600 -2.5825 0.3250 H 1 UNK 0.0413
24 H7 3.3307 -2.9750 -0.3323 H 1 UNK 0.0413
25 H8 2.1052 -2.2701 -1.3591 H 1 UNK 0.0413
26 H9 0.4833 -1.2719 -0.6152 H 1 UNK 0.0672
27 H10 3.2027 1.6857 0.5195 H 1 UNK 0.0636
28 H11 1.4193 3.3659 0.4662 H 1 UNK 0.0619
29 H12 -0.8372 2.7039 -0.1333 H 1 UNK 0.0654
30 H13 -4.2528 -0.8867 1.9007 H 1 UNK 0.0429
31 H14 -5.0202 -1.9115 0.7115 H 1 UNK 0.0429
32 H15 -5.5544 -0.2606 0.9174 H 1 UNK 0.0429
33 H16 -3.4255 -0.1213 -2.0897 H 1 UNK 0.0429
34 H17 -5.0476 0.2087 -1.5303 H 1 UNK 0.0429
35 H18 -4.5133 -1.4421 -1.7363 H 1 UNK 0.0429
@<TRIPOS>BOND
1 1 11 1
2 1 14 1
3 2 14 2
4 3 5 1
5 3 6 1
6 3 7 1
7 3 8 1
8 4 14 am
9 4 15 1
10 4 16 1
11 5 9 ar
12 5 10 ar
13 9 11 ar
14 10 12 ar
15 11 13 ar
16 12 13 ar
17 6 17 1
18 6 18 1
19 6 19 1
20 7 20 1
21 7 21 1
22 7 22 1
23 8 23 1
24 8 24 1
25 8 25 1
26 9 26 1
27 10 27 1
28 12 28 1
29 13 29 1
30 15 30 1
31 15 31 1
32 15 32 1
33 16 33 1
34 16 34 1
35 16 35 1
@<TRIPOS>MOLECULE
FDBD01180
21 20 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 2.7197 -1.3073 1.8382 C.3 1 UNK -0.0417
2 H 2.7061 -2.3101 1.4652 H 1 UNK 0.0778
3 H1 3.4233 -0.7278 1.2779 H 1 UNK 0.0778
4 H2 3.0044 -1.3142 2.8696 H 1 UNK 0.0778
5 N 1.3804 -0.7162 1.7035 N.4 1 UNK 0.2385
6 C1 0.9840 -0.7045 0.2846 C.3 1 UNK -0.0071
7 H3 1.7306 -0.1685 -0.2633 H 1 UNK 0.0837
8 H4 0.9024 -1.7142 -0.0599 H 1 UNK 0.0837
9 C2 -0.3694 0.0069 0.0695 C.3 1 UNK 0.0841
10 H5 -1.1409 -0.5600 0.5473 H 1 UNK 0.0610
11 H6 -0.3228 0.9894 0.4907 H 1 UNK 0.0610
12 O -0.6608 0.1054 -1.3275 O.3 1 UNK -0.3898
13 H7 0.0350 0.6184 -1.7675 H 1 UNK 0.2096
14 C3 0.4354 -1.5226 2.4928 C.3 1 UNK -0.0417
15 H8 -0.5464 -1.1056 2.4084 H 1 UNK 0.0778
16 H9 0.4292 -2.5271 2.1242 H 1 UNK 0.0778
17 H10 0.7364 -1.5213 3.5196 H 1 UNK 0.0778
18 C4 1.4115 0.6518 2.2431 C.3 1 UNK -0.0417
19 H11 2.1167 1.2371 1.6908 H 1 UNK 0.0778
20 H12 0.4394 1.0909 2.1582 H 1 UNK 0.0778
21 H13 1.7010 0.6226 3.2728 H 1 UNK 0.0778
@<TRIPOS>BOND
1 1 5 1
2 5 18 1
3 5 14 1
4 5 6 1
5 6 9 1
6 9 12 1
7 1 4 1
8 1 3 1
9 1 2 1
10 18 21 1
11 18 20 1
12 18 19 1
13 14 17 1
14 14 16 1
15 14 15 1
16 6 8 1
17 6 7 1
18 9 11 1
19 9 10 1
20 12 13 1
@<TRIPOS>MOLECULE
FDBD01181
48 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.8838 1.9389 1.8208 S.3 1 UNK -0.0857
2 O 4.2227 0.9053 -1.0162 O.3 1 UNK -0.4950
3 N -0.5839 0.2141 -0.7484 N.pl3 1 UNK -0.2978
4 N1 0.0628 -3.6722 0.9903 N.4 1 UNK 0.2311
5 C 0.1365 -2.1599 -0.9838 C.3 1 UNK 0.0124
6 C1 -0.4611 -0.9204 -1.6729 C.3 1 UNK 0.0247
7 C2 -0.6119 -2.5812 0.2953 C.3 1 UNK -0.0283
8 C3 0.2196 -3.3452 -1.9522 C.3 1 UNK -0.0561
9 C4 0.6152 0.7758 -0.2413 C.ar 1 UNK 0.0514
10 C5 -1.8885 0.7028 -0.4846 C.ar 1 UNK 0.0479
11 C6 0.6053 1.5955 0.9046 C.ar 1 UNK 0.0343
12 C7 -2.1465 1.5153 0.6372 C.ar 1 UNK 0.0341
13 C8 1.8616 0.5734 -0.8735 C.ar 1 UNK 0.0025
14 C9 -2.9761 0.4325 -1.3437 C.ar 1 UNK -0.0393
15 C10 -0.6604 -4.0295 2.2116 C.3 1 UNK -0.0433
16 C11 1.4440 -3.3051 1.3064 C.3 1 UNK -0.0433
17 C12 1.7964 2.1560 1.3991 C.ar 1 UNK -0.0427
18 C13 -3.4409 2.0034 0.8901 C.ar 1 UNK -0.0462
19 C14 3.0418 1.1367 -0.3805 C.ar 1 UNK 0.1219
20 C15 -4.2595 0.9243 -1.0904 C.ar 1 UNK -0.0599
21 C16 3.0097 1.9262 0.7588 C.ar 1 UNK -0.0188
22 C17 -4.4929 1.7077 0.0296 C.ar 1 UNK -0.0606
23 C18 5.3900 1.5055 -0.4565 C.3 1 UNK 0.0788
24 H 0.0767 -4.4839 0.3728 H 1 UNK 0.2028
25 H1 1.1219 -1.8699 -0.6841 H 1 UNK 0.0365
26 H2 0.1739 -0.6368 -2.4861 H 1 UNK 0.0472
27 H3 -1.4413 -1.1737 -2.0192 H 1 UNK 0.0472
28 H4 -0.6736 -1.7390 0.9525 H 1 UNK 0.0817
29 H5 -1.5851 -2.9229 0.0108 H 1 UNK 0.0817
30 H6 -0.7672 -3.6325 -2.2497 H 1 UNK 0.0235
31 H7 0.7000 -4.1691 -1.4671 H 1 UNK 0.0235
32 H8 0.7841 -3.0614 -2.8157 H 1 UNK 0.0235
33 H9 1.9022 -0.0080 -1.7252 H 1 UNK 0.0673
34 H10 -2.8185 -0.1456 -2.1839 H 1 UNK 0.0636
35 H11 -0.6841 -3.1874 2.8713 H 1 UNK 0.0777
36 H12 -0.1649 -4.8463 2.6935 H 1 UNK 0.0777
37 H13 -1.6609 -4.3160 1.9628 H 1 UNK 0.0777
38 H14 1.4474 -2.4538 1.9546 H 1 UNK 0.0777
39 H15 1.9656 -3.0675 0.4029 H 1 UNK 0.0777
40 H16 1.9287 -4.1257 1.7928 H 1 UNK 0.0777
41 H17 1.7701 2.7444 2.2465 H 1 UNK 0.0630
42 H18 -3.6122 2.5875 1.7235 H 1 UNK 0.0629
43 H19 -5.0333 0.7044 -1.7368 H 1 UNK 0.0618
44 H20 3.8795 2.3403 1.1290 H 1 UNK 0.0654
45 H21 -5.4401 2.0687 0.2233 H 1 UNK 0.0618
46 H22 6.2430 1.2460 -1.0480 H 1 UNK 0.0660
47 H23 5.5285 1.1514 0.5437 H 1 UNK 0.0660
48 H24 5.2738 2.5691 -0.4455 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 11 1
2 1 12 1
3 2 19 1
4 2 23 1
5 3 6 1
6 3 9 1
7 3 10 1
8 4 7 1
9 4 15 1
10 4 16 1
11 5 6 1
12 5 7 1
13 5 8 1
14 9 11 ar
15 9 13 ar
16 10 12 ar
17 10 14 ar
18 11 17 ar
19 12 18 ar
20 13 19 ar
21 14 20 ar
22 17 21 ar
23 18 22 ar
24 19 21 ar
25 20 22 ar
26 4 24 1
27 5 25 1
28 6 26 1
29 6 27 1
30 7 28 1
31 7 29 1
32 8 30 1
33 8 31 1
34 8 32 1
35 13 33 1
36 14 34 1
37 15 35 1
38 15 36 1
39 15 37 1
40 16 38 1
41 16 39 1
42 16 40 1
43 17 41 1
44 18 42 1
45 20 43 1
46 21 44 1
47 22 45 1
48 23 46 1
49 23 47 1
50 23 48 1
@<TRIPOS>MOLECULE
FDBD01182
52 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.2669 -0.9766 -0.7049 O.3 1 UNK -0.3760
2 O1 -5.5816 0.1560 0.7908 O.2 1 UNK -0.3550
3 N -6.0520 -1.1220 0.5146 N.ar 1 UNK -0.0858
4 C 2.1717 0.7469 0.2625 C.3 1 UNK -0.0289
5 C1 2.8681 -0.3556 -0.5661 C.3 1 UNK 0.0111
6 C2 0.7606 1.0790 -0.2411 C.3 1 UNK -0.0337
7 C3 -0.1147 -0.2115 -0.1815 C.3 1 UNK -0.0285
8 C4 -1.6065 0.0283 -0.6329 C.3 1 UNK -0.0035
9 C5 2.0245 -1.6391 -0.4537 C.3 1 UNK -0.0435
10 C6 4.2741 -0.3721 0.1111 C.3 1 UNK 0.1317
11 C7 0.5693 -1.4075 -0.9007 C.3 1 UNK -0.0485
12 C8 3.2121 1.8640 0.3166 C.3 1 UNK -0.0458
13 C9 0.1200 2.1918 0.5990 C.3 1 UNK -0.0459
14 C10 4.5725 1.1355 0.3339 C.3 1 UNK -0.0118
15 C11 -2.1711 1.2908 0.0859 C.2 1 UNK -0.0595
16 C12 3.0154 0.0045 -2.0736 C.3 1 UNK -0.0558
17 C13 -1.2856 2.5130 0.1103 C.3 1 UNK -0.0305
18 C14 -2.4308 -1.2852 -0.3176 C.3 1 UNK -0.0132
19 C15 -1.7143 0.2953 -2.1547 C.3 1 UNK -0.0553
20 C16 4.2890 -1.0766 1.4087 C.1 1 UNK -0.0704
21 C17 -3.4102 1.3608 0.6173 C.2 1 UNK -0.0166
22 C18 -3.8396 -1.0017 0.0427 C.ar 1 UNK 0.0195
23 C19 -4.2480 0.2319 0.4994 C.ar 1 UNK 0.1633
24 C20 -4.9910 -1.8002 0.0704 C.ar 1 UNK 0.0738
25 C21 4.3011 -1.6498 2.4635 C.1 1 UNK -0.1163
26 H 5.2860 -0.5375 -1.5696 H 1 UNK 0.2114
27 H1 1.9156 0.4645 1.2623 H 1 UNK 0.0310
28 H2 0.8256 1.4302 -1.2497 H 1 UNK 0.0307
29 H3 -0.1868 -0.4861 0.8501 H 1 UNK 0.0312
30 H4 2.0260 -1.9665 0.5650 H 1 UNK 0.0272
31 H5 2.4562 -2.3783 -1.0957 H 1 UNK 0.0272
32 H6 0.5641 -1.2179 -1.9538 H 1 UNK 0.0268
33 H7 0.0167 -2.2874 -0.6453 H 1 UNK 0.0268
34 H8 3.0881 2.4519 1.2020 H 1 UNK 0.0269
35 H9 3.1251 2.5373 -0.5104 H 1 UNK 0.0269
36 H10 0.7233 3.0727 0.5291 H 1 UNK 0.0271
37 H11 0.0570 1.8562 1.6131 H 1 UNK 0.0271
38 H12 5.1997 1.5070 -0.4494 H 1 UNK 0.0303
39 H13 5.0823 1.2940 1.2612 H 1 UNK 0.0303
40 H14 2.0495 0.0147 -2.5339 H 1 UNK 0.0236
41 H15 3.6326 -0.7245 -2.5558 H 1 UNK 0.0236
42 H16 3.4653 0.9708 -2.1672 H 1 UNK 0.0236
43 H17 -1.2235 2.9139 -0.8798 H 1 UNK 0.0310
44 H18 -1.7171 3.2192 0.7886 H 1 UNK 0.0310
45 H19 -1.9641 -1.7947 0.4994 H 1 UNK 0.0323
46 H20 -2.4375 -1.8840 -1.2044 H 1 UNK 0.0323
47 H21 -1.1655 1.1801 -2.4013 H 1 UNK 0.0238
48 H22 -2.7420 0.4270 -2.4218 H 1 UNK 0.0238
49 H23 -1.3099 -0.5367 -2.6923 H 1 UNK 0.0238
50 H24 -3.7351 2.2154 1.0959 H 1 UNK 0.0655
51 H25 -5.0158 -2.7910 -0.2173 H 1 UNK 0.0867
52 H26 4.3111 -2.1244 3.3368 H 1 UNK 0.1229
@<TRIPOS>BOND
1 1 10 1
2 2 3 ar
3 2 23 ar
4 3 24 ar
5 4 5 1
6 4 6 1
7 4 12 1
8 5 9 1
9 5 10 1
10 5 16 1
11 6 7 1
12 6 13 1
13 7 8 1
14 7 11 1
15 8 15 1
16 8 18 1
17 8 19 1
18 9 11 1
19 10 14 1
20 10 20 1
21 12 14 1
22 13 17 1
23 15 17 1
24 15 21 2
25 18 22 1
26 20 25 3
27 21 23 1
28 22 23 ar
29 22 24 ar
30 1 26 1
31 4 27 1
32 6 28 1
33 7 29 1
34 9 30 1
35 9 31 1
36 11 32 1
37 11 33 1
38 12 34 1
39 12 35 1
40 13 36 1
41 13 37 1
42 14 38 1
43 14 39 1
44 16 40 1
45 16 41 1
46 16 42 1
47 17 43 1
48 17 44 1
49 18 45 1
50 18 46 1
51 19 47 1
52 19 48 1
53 19 49 1
54 21 50 1
55 24 51 1
56 25 52 1
@<TRIPOS>MOLECULE
FDBD01183
36 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -2.8028 2.9443 -0.0893 Cl 1 UNK -0.0816
2 Cl1 -4.0342 -2.3078 0.7480 Cl 1 UNK -0.0816
3 O 0.8433 -0.4642 -2.2347 O.3 1 UNK -0.3819
4 N 3.0570 -0.5347 -0.3967 N.4 1 UNK 0.2328
5 N1 -4.6173 0.6553 0.6806 N.pl3 1 UNK -0.3557
6 C 4.0623 0.1180 0.4485 C.3 1 UNK -0.0203
7 C1 1.7173 -0.1464 0.0104 C.3 1 UNK -0.0023
8 C2 0.6611 -0.8291 -0.8673 C.3 1 UNK 0.1198
9 C3 5.4541 -0.3134 -0.0259 C.3 1 UNK -0.0193
10 C4 3.9062 1.6360 0.3085 C.3 1 UNK -0.0193
11 C5 3.8496 -0.3012 1.9078 C.3 1 UNK -0.0193
12 C6 -0.7404 -0.4349 -0.4555 C.ar 1 UNK -0.0112
13 C7 -1.6390 -1.4209 -0.0867 C.ar 1 UNK -0.0357
14 C8 -1.0941 0.9034 -0.4572 C.ar 1 UNK -0.0357
15 C9 -2.3865 1.2669 -0.0785 C.ar 1 UNK 0.0633
16 C10 -2.9315 -1.0575 0.2920 C.ar 1 UNK 0.0633
17 C11 -3.3052 0.2863 0.2961 C.ar 1 UNK 0.0617
18 H 1.7380 -0.7093 -2.5183 H 1 UNK 0.2105
19 H1 3.1532 -1.5466 -0.3116 H 1 UNK 0.2020
20 H2 3.2034 -0.2467 -1.3642 H 1 UNK 0.2020
21 H3 -4.8810 1.6038 0.6835 H 1 UNK 0.1424
22 H4 -5.2657 -0.0367 0.9450 H 1 UNK 0.1424
23 H5 1.6167 0.9149 -0.0814 H 1 UNK 0.0843
24 H6 1.5666 -0.4488 1.0256 H 1 UNK 0.0843
25 H7 0.7818 -1.8849 -0.7423 H 1 UNK 0.0698
26 H8 5.5917 -0.0161 -1.0445 H 1 UNK 0.0287
27 H9 5.5432 -1.3770 0.0504 H 1 UNK 0.0287
28 H10 6.1992 0.1517 0.5852 H 1 UNK 0.0287
29 H11 4.0565 1.9173 -0.7129 H 1 UNK 0.0287
30 H12 4.6305 2.1273 0.9241 H 1 UNK 0.0287
31 H13 2.9226 1.9233 0.6165 H 1 UNK 0.0287
32 H14 3.9608 -1.3619 1.9940 H 1 UNK 0.0287
33 H15 2.8659 -0.0191 2.2202 H 1 UNK 0.0287
34 H16 4.5737 0.1849 2.5277 H 1 UNK 0.0287
35 H17 -1.3561 -2.4134 -0.0918 H 1 UNK 0.0636
36 H18 -0.4096 1.6239 -0.7354 H 1 UNK 0.0636
@<TRIPOS>BOND
1 1 15 1
2 2 16 1
3 3 8 1
4 4 6 1
5 4 7 1
6 5 17 1
7 6 9 1
8 6 10 1
9 6 11 1
10 7 8 1
11 8 12 1
12 12 13 ar
13 12 14 ar
14 13 16 ar
15 14 15 ar
16 15 17 ar
17 16 17 ar
18 3 18 1
19 4 19 1
20 4 20 1
21 5 21 1
22 5 22 1
23 7 23 1
24 7 24 1
25 8 25 1
26 9 26 1
27 9 27 1
28 9 28 1
29 10 29 1
30 10 30 1
31 10 31 1
32 11 32 1
33 11 33 1
34 11 34 1
35 13 35 1
36 14 36 1
@<TRIPOS>MOLECULE
FDBD01184
56 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.4307 1.0571 2.5096 O.3 1 UNK -0.3819
2 O1 -0.7854 -2.6944 0.8853 O.3 1 UNK -0.4113
3 O2 -2.9963 1.5339 0.7414 O.3 1 UNK -0.4113
4 O3 -0.5457 -2.5992 -1.4142 O.2 1 UNK -0.2258
5 O4 -2.7165 1.5522 -1.5554 O.2 1 UNK -0.2258
6 N 4.1254 1.6991 0.2737 N.4 1 UNK 0.2328
7 N1 -0.7375 -4.6774 -0.3876 N.am 1 UNK -0.2732
8 N2 -4.5600 2.6330 -0.6375 N.am 1 UNK -0.2732
9 C 5.0463 1.3257 -0.8049 C.3 1 UNK -0.0203
10 C1 2.8517 1.0177 0.1167 C.3 1 UNK -0.0023
11 C2 1.8825 1.4072 1.2395 C.3 1 UNK 0.1199
12 C3 4.4374 1.7242 -2.1544 C.3 1 UNK -0.0193
13 C4 5.2686 -0.1895 -0.7542 C.3 1 UNK -0.0193
14 C5 6.3742 2.0595 -0.5893 C.3 1 UNK -0.0193
15 C6 0.5504 0.7056 1.0899 C.ar 1 UNK -0.0071
16 C7 -0.6231 1.4521 0.9842 C.ar 1 UNK -0.0131
17 C8 0.4960 -0.6878 1.0565 C.ar 1 UNK -0.0131
18 C9 -0.7319 -1.3346 0.9171 C.ar 1 UNK 0.1371
19 C10 -1.8510 0.8054 0.8449 C.ar 1 UNK 0.1371
20 C11 -1.9054 -0.5880 0.8113 C.ar 1 UNK 0.0233
21 C12 -0.6783 -3.2793 -0.3973 C.2 1 UNK 0.4077
22 C13 -3.3789 1.8854 -0.5735 C.2 1 UNK 0.4077
23 C14 -0.6408 -5.4225 -1.6347 C.3 1 UNK 0.0060
24 C15 -0.8914 -5.4751 0.8246 C.3 1 UNK 0.0060
25 C16 -5.0809 3.0694 -1.9251 C.3 1 UNK 0.0060
26 C17 -5.3403 3.0201 0.5333 C.3 1 UNK 0.0060
27 H 3.2870 1.4980 2.6248 H 1 UNK 0.2105
28 H1 3.9716 2.7072 0.2494 H 1 UNK 0.2020
29 H2 4.5365 1.4266 1.1665 H 1 UNK 0.2020
30 H3 3.0139 -0.0396 0.1446 H 1 UNK 0.0843
31 H4 2.4230 1.3046 -0.8207 H 1 UNK 0.0843
32 H5 1.7335 2.4648 1.1747 H 1 UNK 0.0698
33 H6 3.5115 1.2066 -2.2947 H 1 UNK 0.0287
34 H7 5.1140 1.4645 -2.9416 H 1 UNK 0.0287
35 H8 4.2618 2.7796 -2.1687 H 1 UNK 0.0287
36 H9 4.3362 -0.6920 -0.9057 H 1 UNK 0.0287
37 H10 5.6683 -0.4596 0.2009 H 1 UNK 0.0287
38 H11 5.9566 -0.4750 -1.5224 H 1 UNK 0.0287
39 H12 6.2081 3.1159 -0.6265 H 1 UNK 0.0287
40 H13 7.0650 1.7798 -1.3571 H 1 UNK 0.0287
41 H14 6.7767 1.7952 0.3662 H 1 UNK 0.0287
42 H15 -0.5828 2.4830 1.0091 H 1 UNK 0.0658
43 H16 1.3642 -1.2401 1.1349 H 1 UNK 0.0658
44 H17 -2.8139 -1.0666 0.7082 H 1 UNK 0.0691
45 H18 -0.5314 -4.7392 -2.4508 H 1 UNK 0.0429
46 H19 -1.5285 -6.0037 -1.7727 H 1 UNK 0.0429
47 H20 0.2086 -6.0721 -1.5971 H 1 UNK 0.0429
48 H21 -0.9516 -4.8263 1.6733 H 1 UNK 0.0429
49 H22 -0.0492 -6.1262 0.9325 H 1 UNK 0.0429
50 H23 -1.7863 -6.0578 0.7569 H 1 UNK 0.0429
51 H24 -4.4320 2.7309 -2.7056 H 1 UNK 0.0429
52 H25 -5.1349 4.1379 -1.9444 H 1 UNK 0.0429
53 H26 -6.0587 2.6602 -2.0715 H 1 UNK 0.0429
54 H27 -4.8660 2.6476 1.4171 H 1 UNK 0.0429
55 H28 -6.3254 2.6094 0.4571 H 1 UNK 0.0429
56 H29 -5.4016 4.0871 0.5842 H 1 UNK 0.0429
@<TRIPOS>BOND
1 1 11 1
2 2 18 1
3 2 21 1
4 3 19 1
5 3 22 1
6 4 21 2
7 5 22 2
8 6 9 1
9 6 10 1
10 7 21 am
11 7 23 1
12 7 24 1
13 8 22 am
14 8 25 1
15 8 26 1
16 9 12 1
17 9 13 1
18 9 14 1
19 10 11 1
20 11 15 1
21 15 16 ar
22 15 17 ar
23 16 19 ar
24 17 18 ar
25 18 20 ar
26 19 20 ar
27 1 27 1
28 6 28 1
29 6 29 1
30 10 30 1
31 10 31 1
32 11 32 1
33 12 33 1
34 12 34 1
35 12 35 1
36 13 36 1
37 13 37 1
38 13 38 1
39 14 39 1
40 14 40 1
41 14 41 1
42 16 42 1
43 17 43 1
44 20 44 1
45 23 45 1
46 23 46 1
47 23 47 1
48 24 48 1
49 24 49 1
50 24 50 1
51 25 51 1
52 25 52 1
53 25 53 1
54 26 54 1
55 26 55 1
56 26 56 1
@<TRIPOS>MOLECULE
FDBD01185
48 52 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 6.7306 4.6284 -0.4875 S.2 1 UNK -0.0978
2 S1 8.5525 -0.5760 -0.6541 S.2 1 UNK -0.0978
3 O -0.3161 1.3514 1.3255 O.3 1 UNK -0.3566
4 O1 4.5817 1.2424 -0.7774 O.3 1 UNK -0.4584
5 O2 5.2489 2.1866 1.1637 O.2 1 UNK -0.2467
6 O3 6.9037 1.5671 -1.9014 O.3 1 UNK -0.3690
7 N 0.5650 2.1640 -1.0189 N.4 1 UNK 0.2473
8 C 0.8298 0.7348 -0.7666 C.3 1 UNK 0.0137
9 C1 1.2423 2.8242 0.1131 C.3 1 UNK 0.0137
10 C2 0.6619 0.5217 0.7560 C.3 1 UNK 0.1332
11 C3 0.9469 1.9619 1.3625 C.3 1 UNK 0.1332
12 C4 2.3097 0.4455 -1.1110 C.3 1 UNK 0.0303
13 C5 2.7677 2.7672 -0.1339 C.3 1 UNK 0.0303
14 C6 3.2547 1.3002 -0.2346 C.3 1 UNK 0.1136
15 C7 1.0542 2.6205 -2.3324 C.3 1 UNK -0.0408
16 C8 -0.8796 2.4482 -1.0162 C.3 1 UNK -0.0408
17 C9 5.5021 1.7546 0.0491 C.2 1 UNK 0.3498
18 C10 6.9094 1.7711 -0.4846 C.3 1 UNK 0.2256
19 C11 7.5477 3.1336 -0.2167 C.ar 1 UNK 0.0370
20 C12 7.7043 0.6578 0.1968 C.ar 1 UNK 0.0370
21 C13 8.8448 3.3112 0.2716 C.ar 1 UNK -0.0479
22 C14 7.8209 0.5324 1.5835 C.ar 1 UNK -0.0479
23 C15 9.1364 4.6769 0.4142 C.ar 1 UNK -0.0544
24 C16 8.6101 -0.5802 1.9147 C.ar 1 UNK -0.0544
25 C17 8.0684 5.4980 0.0345 C.ar 1 UNK -0.0240
26 C18 9.0695 -1.2679 0.7856 C.ar 1 UNK -0.0240
27 H 6.3980 2.2764 -2.3282 H 1 UNK 0.2117
28 H1 0.1796 0.1087 -1.3411 H 1 UNK 0.0880
29 H2 0.9156 3.8365 0.2290 H 1 UNK 0.0880
30 H3 0.9197 -0.5093 0.8801 H 1 UNK 0.0681
31 H4 1.5068 2.4561 2.1288 H 1 UNK 0.0681
32 H5 2.4818 0.6770 -2.1414 H 1 UNK 0.0357
33 H6 2.5097 -0.5887 -0.9232 H 1 UNK 0.0357
34 H7 3.2725 3.2494 0.6770 H 1 UNK 0.0357
35 H8 2.9844 3.2644 -1.0563 H 1 UNK 0.0357
36 H9 3.2554 0.9008 0.7580 H 1 UNK 0.0738
37 H10 0.5259 2.1066 -3.1081 H 1 UNK 0.0778
38 H11 2.1005 2.4125 -2.4153 H 1 UNK 0.0778
39 H12 0.8913 3.6738 -2.4273 H 1 UNK 0.0778
40 H13 -1.3413 1.9568 -1.8470 H 1 UNK 0.0778
41 H14 -1.0356 3.5039 -1.0946 H 1 UNK 0.0778
42 H15 -1.3118 2.0905 -0.1051 H 1 UNK 0.0778
43 H16 9.4980 2.5445 0.4963 H 1 UNK 0.0627
44 H17 7.3868 1.1697 2.2694 H 1 UNK 0.0627
45 H18 10.0395 5.0362 0.7611 H 1 UNK 0.0623
46 H19 8.8276 -0.8602 2.8839 H 1 UNK 0.0623
47 H20 8.1000 6.5289 0.0715 H 1 UNK 0.0693
48 H21 9.6630 -2.1108 0.8330 H 1 UNK 0.0693
@<TRIPOS>BOND
1 19 1 ar
2 1 25 ar
3 20 2 ar
4 2 26 ar
5 4 14 1
6 17 4 1
7 17 5 2
8 18 6 1
9 7 15 1
10 7 16 1
11 8 7 1
12 8 10 1
13 12 8 1
14 9 7 1
15 9 11 1
16 13 9 1
17 10 3 1
18 11 10 1
19 11 3 1
20 14 12 1
21 14 13 1
22 18 17 1
23 18 19 1
24 18 20 1
25 19 21 ar
26 20 22 ar
27 21 23 ar
28 22 24 ar
29 23 25 ar
30 24 26 ar
31 6 27 1
32 8 28 1
33 9 29 1
34 10 30 1
35 11 31 1
36 12 32 1
37 12 33 1
38 13 34 1
39 13 35 1
40 14 36 1
41 15 37 1
42 15 38 1
43 15 39 1
44 16 40 1
45 16 41 1
46 16 42 1
47 21 43 1
48 22 44 1
49 23 45 1
50 24 46 1
51 25 47 1
52 26 48 1
@<TRIPOS>MOLECULE
FDBD01186
83 88 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.6181 -0.9839 0.0617 O.3 1 UNK -0.3338
2 O1 1.5807 -2.3726 1.9506 O.3 1 UNK -0.3445
3 O2 -1.5294 3.1989 0.2515 O.3 1 UNK -0.3914
4 O3 3.4964 0.4367 2.3038 O.2 1 UNK -0.2906
5 O4 4.5226 1.6327 0.0417 O.3 1 UNK -0.4567
6 O5 -7.1054 0.0497 -2.5889 O.2 1 UNK -0.2879
7 O6 4.2568 3.1259 -1.6960 O.2 1 UNK -0.2505
8 C 0.2136 0.7753 1.0828 C.3 1 UNK 0.0121
9 C1 -0.8888 -0.2761 1.3441 C.3 1 UNK -0.0268
10 C2 -2.3026 0.3198 1.3804 C.3 1 UNK -0.0310
11 C3 1.4653 -0.1311 1.1926 C.3 1 UNK 0.1648
12 C4 -2.6055 0.9857 -0.0090 C.3 1 UNK 0.0007
13 C5 1.1579 -1.0749 2.3602 C.3 1 UNK 0.0985
14 C6 -0.3719 -1.0428 2.5634 C.3 1 UNK -0.0196
15 C7 -0.0535 1.3837 -0.3066 C.3 1 UNK -0.0177
16 C8 -1.4755 1.9679 -0.4551 C.3 1 UNK 0.0600
17 C9 -4.0848 1.5347 -0.0924 C.3 1 UNK 0.0131
18 C10 -3.3366 -0.7725 1.7099 C.3 1 UNK -0.0458
19 C11 0.2801 1.8818 2.1704 C.3 1 UNK -0.0561
20 C12 1.9660 -2.2653 0.5822 C.3 1 UNK 0.1638
21 C13 2.7670 0.6033 1.3275 C.2 1 UNK 0.2051
22 C14 -4.7692 -0.2605 1.6266 C.3 1 UNK -0.0302
23 C15 -5.0187 0.3784 0.2844 C.2 1 UNK -0.0559
24 C16 -4.3790 2.7129 0.8640 C.3 1 UNK -0.0520
25 C17 1.2765 -3.3556 -0.2361 C.3 1 UNK 0.0102
26 C18 -4.3746 2.0400 -1.4978 C.2 1 UNK -0.0701
27 C19 3.1221 1.5506 0.2013 C.3 1 UNK 0.1532
28 C20 -5.9828 -0.0946 -0.5210 C.2 1 UNK -0.0149
29 C21 1.6960 -3.2739 -1.7101 C.3 1 UNK -0.0456
30 C22 1.5830 -4.7434 0.3430 C.3 1 UNK -0.0456
31 C23 -5.3318 1.5726 -2.3050 C.2 1 UNK -0.0180
32 C24 -6.2135 0.4766 -1.8636 C.2 1 UNK 0.1787
33 C25 1.0605 -4.3875 -2.5395 C.3 1 UNK -0.0526
34 C26 0.9479 -5.8545 -0.4899 C.3 1 UNK -0.0526
35 C27 1.3600 -5.7648 -1.9559 C.3 1 UNK -0.0530
36 C28 4.9732 2.4657 -0.9549 C.2 1 UNK 0.3101
37 C29 6.4905 2.4398 -1.0125 C.3 1 UNK 0.0508
38 C30 6.9510 1.3284 -1.9482 C.3 1 UNK -0.0525
39 C31 7.0384 3.7927 -1.4594 C.3 1 UNK -0.0525
40 H -2.4173 3.5806 0.1687 H 1 UNK 0.2098
41 H1 -1.0478 -0.9712 0.5463 H 1 UNK 0.0311
42 H2 -2.3653 1.0635 2.1471 H 1 UNK 0.0308
43 H3 -2.5780 0.2255 -0.7615 H 1 UNK 0.0340
44 H4 1.6482 -0.8028 3.2715 H 1 UNK 0.0630
45 H5 -0.7736 -2.0342 2.5881 H 1 UNK 0.0294
46 H6 -0.6559 -0.5866 3.4887 H 1 UNK 0.0294
47 H7 0.0780 0.6188 -1.0432 H 1 UNK 0.0297
48 H8 0.6360 2.1916 -0.4365 H 1 UNK 0.0297
49 H9 -1.6641 2.1339 -1.4952 H 1 UNK 0.0596
50 H10 -3.1561 -1.1282 2.7027 H 1 UNK 0.0271
51 H11 -3.2270 -1.5540 0.9873 H 1 UNK 0.0271
52 H12 0.4662 1.4338 3.1241 H 1 UNK 0.0236
53 H13 -0.6503 2.4095 2.1997 H 1 UNK 0.0236
54 H14 1.0702 2.5645 1.9368 H 1 UNK 0.0236
55 H15 3.0272 -2.3857 0.5171 H 1 UNK 0.0913
56 H16 -4.9308 0.4635 2.3977 H 1 UNK 0.0310
57 H17 -5.4411 -1.0840 1.7506 H 1 UNK 0.0310
58 H18 -4.1901 2.4094 1.8725 H 1 UNK 0.0241
59 H19 -5.4036 3.0050 0.7654 H 1 UNK 0.0241
60 H20 -3.7469 3.5399 0.6161 H 1 UNK 0.0241
61 H21 0.2195 -3.1985 -0.1818 H 1 UNK 0.0350
62 H22 -3.7839 2.8061 -1.8572 H 1 UNK 0.0582
63 H23 2.6851 1.1946 -0.7082 H 1 UNK 0.0779
64 H24 2.7450 2.5236 0.4381 H 1 UNK 0.0779
65 H25 -6.5756 -0.8740 -0.1952 H 1 UNK 0.0655
66 H26 2.7608 -3.3589 -1.7730 H 1 UNK 0.0270
67 H27 1.3631 -2.3350 -2.1006 H 1 UNK 0.0270
68 H28 1.1998 -4.7954 1.3407 H 1 UNK 0.0270
69 H29 2.6438 -4.8829 0.3325 H 1 UNK 0.0270
70 H30 -5.4546 1.9820 -3.2443 H 1 UNK 0.0653
71 H31 1.4469 -4.3415 -3.5363 H 1 UNK 0.0265
72 H32 0.0000 -4.2453 -2.5331 H 1 UNK 0.0265
73 H33 -0.1169 -5.7728 -0.4232 H 1 UNK 0.0265
74 H34 1.2846 -6.7945 -0.1052 H 1 UNK 0.0265
75 H35 2.4102 -5.9541 -2.0337 H 1 UNK 0.0265
76 H36 0.7993 -6.4910 -2.5065 H 1 UNK 0.0265
77 H37 6.8719 2.2434 -0.0323 H 1 UNK 0.0408
78 H38 6.5758 1.5131 -2.9331 H 1 UNK 0.0237
79 H39 6.5801 0.3887 -1.5956 H 1 UNK 0.0237
80 H40 8.0204 1.3031 -1.9728 H 1 UNK 0.0237
81 H41 6.6740 4.0189 -2.4397 H 1 UNK 0.0237
82 H42 8.1077 3.7566 -1.4759 H 1 UNK 0.0237
83 H43 6.7176 4.5508 -0.7759 H 1 UNK 0.0237
@<TRIPOS>BOND
1 1 11 1
2 1 20 1
3 2 13 1
4 2 20 1
5 3 16 1
6 4 21 2
7 5 27 1
8 5 36 1
9 6 32 2
10 7 36 2
11 8 9 1
12 8 11 1
13 8 15 1
14 8 19 1
15 9 10 1
16 9 14 1
17 10 12 1
18 10 18 1
19 11 13 1
20 11 21 1
21 12 16 1
22 12 17 1
23 13 14 1
24 15 16 1
25 17 23 1
26 17 24 1
27 17 26 1
28 18 22 1
29 20 25 1
30 21 27 1
31 22 23 1
32 23 28 2
33 25 29 1
34 25 30 1
35 26 31 2
36 28 32 1
37 29 33 1
38 30 34 1
39 31 32 1
40 33 35 1
41 34 35 1
42 36 37 1
43 37 38 1
44 37 39 1
45 3 40 1
46 9 41 1
47 10 42 1
48 12 43 1
49 13 44 1
50 14 45 1
51 14 46 1
52 15 47 1
53 15 48 1
54 16 49 1
55 18 50 1
56 18 51 1
57 19 52 1
58 19 53 1
59 19 54 1
60 20 55 1
61 22 56 1
62 22 57 1
63 24 58 1
64 24 59 1
65 24 60 1
66 25 61 1
67 26 62 1
68 27 63 1
69 27 64 1
70 28 65 1
71 29 66 1
72 29 67 1
73 30 68 1
74 30 69 1
75 31 70 1
76 33 71 1
77 33 72 1
78 34 73 1
79 34 74 1
80 35 75 1
81 35 76 1
82 37 77 1
83 38 78 1
84 38 79 1
85 38 80 1
86 39 81 1
87 39 82 1
88 39 83 1
@<TRIPOS>MOLECULE
FDBD01187
59 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.1213 -3.0231 -0.5820 O.3 1 UNK -0.4920
2 O1 -3.8194 1.0659 -0.0408 O.2 1 UNK -0.2022
3 O2 -7.7040 2.2080 0.3892 O.3 1 UNK -0.8283
4 O3 -3.0729 -3.9098 0.1661 O.2 1 UNK -0.2698
5 N -3.0430 -1.5639 0.0192 N.am 1 UNK -0.2741
6 N1 -3.1028 4.6245 -0.3466 N.ar 1 UNK -0.5564
7 N2 -1.8105 2.7658 -0.3999 N.ar 1 UNK -0.1463
8 N3 -1.7980 4.8715 -0.5290 N.ar 1 UNK -0.3595
9 N4 -0.9946 3.7995 -0.5668 N.ar 1 UNK -0.0876
10 C 6.0032 -0.6455 -0.1359 C.3 1 UNK -0.0460
11 C1 5.2144 -1.9528 -0.1025 C.3 1 UNK -0.0183
12 C2 7.4010 -0.8255 0.4604 C.3 1 UNK -0.0276
13 C3 3.8074 -1.7742 -0.6546 C.3 1 UNK 0.0896
14 C4 8.2010 0.4506 0.4000 C.ar 1 UNK -0.0474
15 C5 -4.7943 0.1188 0.1431 C.ar 1 UNK 0.3834
16 C6 8.9942 0.7246 -0.7143 C.ar 1 UNK -0.0586
17 C7 8.1485 1.3574 1.4585 C.ar 1 UNK -0.0586
18 C8 -4.3877 -1.2155 0.1721 C.ar 1 UNK 0.1396
19 C9 -6.1412 0.4392 0.2973 C.ar 1 UNK 0.0683
20 C10 1.7690 -2.9794 -0.4341 C.ar 1 UNK 0.1205
21 C11 -1.0031 -2.8918 -0.1346 C.ar 1 UNK 0.0373
22 C12 -5.3328 -2.2252 0.3560 C.ar 1 UNK -0.0312
23 C13 -7.0911 -0.5684 0.4815 C.ar 1 UNK -0.0465
24 C14 9.7349 1.9052 -0.7699 C.ar 1 UNK -0.0615
25 C15 8.8891 2.5382 1.4028 C.ar 1 UNK -0.0615
26 C16 -6.5405 1.8531 0.2618 C.ar 1 UNK -0.1155
27 C17 1.1081 -4.0037 0.2439 C.ar 1 UNK -0.0192
28 C18 1.0440 -1.9113 -0.9623 C.ar 1 UNK -0.0192
29 C19 -2.4804 -2.8456 0.0245 C.2 1 UNK 0.2485
30 C20 -0.2779 -3.9599 0.3936 C.ar 1 UNK -0.0462
31 C21 -0.3421 -1.8675 -0.8126 C.ar 1 UNK -0.0462
32 C22 -6.6816 -1.9020 0.5103 C.ar 1 UNK -0.0589
33 C23 -4.1855 2.4071 -0.0742 C.ar 1 UNK 0.3619
34 C24 9.6822 2.8120 0.2886 C.ar 1 UNK -0.0617
35 C25 -5.4533 2.8318 0.0625 C.ar 1 UNK 0.0308
36 C26 -3.0616 3.2918 -0.2714 C.ar 1 UNK 0.1005
37 H -2.4147 -0.8167 -0.1077 H 1 UNK 0.1554
38 H1 -1.4501 5.7870 -0.6293 H 1 UNK 0.1651
39 H2 5.4758 0.0946 0.4289 H 1 UNK 0.0269
40 H3 6.1075 -0.3394 -1.1559 H 1 UNK 0.0269
41 H4 5.1493 -2.2930 0.9099 H 1 UNK 0.0298
42 H5 5.7251 -2.6668 -0.7142 H 1 UNK 0.0298
43 H6 7.9173 -1.5848 -0.0889 H 1 UNK 0.0313
44 H7 7.2922 -1.1029 1.4881 H 1 UNK 0.0313
45 H8 3.2842 -1.0426 -0.0751 H 1 UNK 0.0696
46 H9 3.8557 -1.4453 -1.6717 H 1 UNK 0.0696
47 H10 9.0330 0.0538 -1.4976 H 1 UNK 0.0620
48 H11 7.5617 1.1548 2.2829 H 1 UNK 0.0620
49 H12 -5.0339 -3.2127 0.3780 H 1 UNK 0.0639
50 H13 -8.0883 -0.3282 0.5954 H 1 UNK 0.0626
51 H14 10.3219 2.1078 -1.5942 H 1 UNK 0.0618
52 H15 8.8502 3.2092 2.1860 H 1 UNK 0.0618
53 H16 1.6446 -4.7939 0.6347 H 1 UNK 0.0654
54 H17 1.5331 -1.1535 -1.4638 H 1 UNK 0.0654
55 H18 -0.7669 -4.7177 0.8952 H 1 UNK 0.0626
56 H19 -0.8786 -1.0773 -1.2034 H 1 UNK 0.0626
57 H20 -7.3781 -2.6514 0.6461 H 1 UNK 0.0618
58 H21 10.2301 3.6856 0.2474 H 1 UNK 0.0618
59 H22 -5.6666 3.8409 0.0282 H 1 UNK 0.0701
@<TRIPOS>BOND
1 1 13 1
2 1 20 1
3 2 15 ar
4 2 33 ar
5 3 26 0
6 4 29 2
7 5 18 1
8 5 29 am
9 6 8 ar
10 6 36 ar
11 7 9 ar
12 7 36 ar
13 8 9 ar
14 10 11 1
15 10 12 1
16 11 13 1
17 12 14 1
18 14 16 ar
19 14 17 ar
20 15 18 ar
21 15 19 ar
22 16 24 ar
23 17 25 ar
24 18 22 ar
25 19 23 ar
26 19 26 ar
27 20 27 ar
28 20 28 ar
29 21 29 1
30 21 30 ar
31 21 31 ar
32 22 32 ar
33 23 32 ar
34 24 34 ar
35 25 34 ar
36 26 35 ar
37 27 30 ar
38 28 31 ar
39 33 35 ar
40 33 36 1
41 5 37 1
42 8 38 1
43 10 39 1
44 10 40 1
45 11 41 1
46 11 42 1
47 12 43 1
48 12 44 1
49 13 45 1
50 13 46 1
51 16 47 1
52 17 48 1
53 22 49 1
54 23 50 1
55 24 51 1
56 25 52 1
57 27 53 1
58 28 54 1
59 30 55 1
60 31 56 1
61 32 57 1
62 34 58 1
63 35 59 1
@<TRIPOS>MOLECULE
FDBD01188
22 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.0169 2.5593 0.0007 O.2 1 UNK -0.2066
2 O1 -3.2233 0.7239 0.0003 O.2 1 UNK -0.1526
3 N 2.0485 -0.2897 -0.0002 N.4 1 UNK -0.1700
4 N1 -1.4263 -0.7738 -0.0001 N.am 1 UNK -0.0525
5 N2 -1.0941 1.6022 -0.0002 N.am 1 UNK -0.0431
6 N3 0.6813 -2.0534 0.0002 N.4 1 UNK -0.2495
7 C 0.7793 0.2110 0.0000 C.3 1 UNK 0.4136
8 C1 -0.0389 -0.8897 0.0003 C.3 1 UNK 0.3717
9 C2 0.3079 1.5577 -0.0005 C.2 1 UNK 0.4940
10 C3 -2.0066 0.5172 -0.0004 C.2 1 UNK 0.6661
11 C4 1.9378 -1.6570 0.0000 C.3 1 UNK 0.2507
12 C5 -2.2674 -1.9623 0.0000 C.3 1 UNK 0.1458
13 C6 3.2847 0.4546 -0.0001 C.3 1 UNK 0.1430
14 H -1.4955 2.5012 0.0002 H 1 UNK 0.4577
15 H1 0.3386 -2.9763 0.0003 H 1 UNK 0.1767
16 H2 2.7448 -2.3003 -0.0000 H 1 UNK 0.1600
17 H3 -1.6500 -2.8362 0.0002 H 1 UNK 0.0990
18 H4 -2.8851 -1.9622 -0.8737 H 1 UNK 0.0990
19 H5 -2.8853 -1.9619 0.8736 H 1 UNK 0.0990
20 H6 3.0699 1.5028 -0.0003 H 1 UNK 0.0994
21 H7 3.8506 0.2063 -0.8736 H 1 UNK 0.0994
22 H8 3.8503 0.2066 0.8737 H 1 UNK 0.0994
@<TRIPOS>BOND
1 1 9 2
2 2 10 2
3 3 7 1
4 3 11 1
5 3 13 1
6 4 8 1
7 4 10 am
8 4 12 1
9 5 9 am
10 5 10 am
11 6 8 1
12 6 11 1
13 7 8 1
14 7 9 1
15 5 14 1
16 6 15 1
17 11 16 1
18 12 17 1
19 12 18 1
20 12 19 1
21 13 20 1
22 13 21 1
23 13 22 1
@<TRIPOS>MOLECULE
FDBD01189
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.6787 0.5559 -1.8131 S.3 1 UNK -0.1310
2 S1 4.0175 -3.3202 0.9038 S.2 1 UNK -0.0604
3 O 0.4662 1.3076 2.6313 O.2 1 UNK -0.2731
4 O1 -1.8755 -1.2293 2.7547 O.co2 1 UNK -0.5433
5 O2 -3.2148 0.6124 2.9744 O.co2 1 UNK -0.5433
6 O3 3.3960 1.8233 1.4181 O.2 1 UNK -0.2683
7 O4 4.6623 2.3569 -1.3682 O.2 1 UNK -0.3964
8 N -5.2799 -0.2863 -0.5523 N.4 1 UNK 0.2442
9 N1 -0.9642 1.0462 0.7777 N.am 1 UNK -0.2532
10 N2 1.8930 1.2956 -0.3060 N.am 1 UNK -0.2963
11 N3 4.9368 0.9922 -1.2032 N.2 1 UNK -0.0779
12 N4 5.2740 -1.7238 -0.6946 N.ar 1 UNK -0.2233
13 N5 6.0295 -3.9642 -0.7113 N.pl3 1 UNK -0.3375
14 C -6.5715 -0.9733 -0.0634 C.3 1 UNK -0.0298
15 C1 -5.3011 -0.3995 -2.0905 C.3 1 UNK -0.0298
16 C2 -4.0546 -0.9886 0.0125 C.3 1 UNK -0.0055
17 C3 -7.0833 -1.7321 -1.2718 C.3 1 UNK -0.0076
18 C4 -6.7175 -0.8239 -2.4250 C.3 1 UNK -0.0076
19 C5 -5.2628 1.1730 -0.1239 C.3 1 UNK -0.0410
20 C6 -2.8057 -0.1449 -0.0938 C.2 1 UNK 0.0078
21 C7 -0.6498 1.7454 -0.4530 C.3 1 UNK 0.1041
22 C8 0.7297 2.0361 0.1802 C.3 1 UNK 0.1286
23 C9 -2.0628 0.2698 0.9583 C.2 1 UNK 0.0649
24 C10 -2.4344 0.1291 -1.5489 C.3 1 UNK 0.0237
25 C11 0.1153 1.4442 1.4828 C.2 1 UNK 0.2438
26 C12 -2.4216 -0.1603 2.3762 C.2 1 UNK 0.0861
27 C13 3.1007 1.2721 0.3701 C.2 1 UNK 0.2684
28 C14 4.1498 0.4447 -0.3266 C.2 1 UNK 0.1897
29 C15 4.3050 -0.9857 -0.0434 C.ar 1 UNK 0.1067
30 C16 3.5258 -1.6778 0.8599 C.ar 1 UNK 0.0067
31 C17 5.2146 -2.9679 -0.2741 C.ar 1 UNK 0.1562
32 C18 5.5618 2.8733 -2.3370 C.3 1 UNK 0.1072
33 H 1.8141 0.7931 -1.1489 H 1 UNK 0.1499
34 H1 5.9292 -4.8754 -0.3523 H 1 UNK 0.1442
35 H2 6.7200 -3.7746 -1.3869 H 1 UNK 0.1442
36 H3 -7.2880 -0.2460 0.2570 H 1 UNK 0.0815
37 H4 -6.3968 -1.6155 0.7744 H 1 UNK 0.0815
38 H5 -4.5982 -1.1338 -2.4246 H 1 UNK 0.0815
39 H6 -5.0299 0.5188 -2.5680 H 1 UNK 0.0815
40 H7 -3.9010 -1.8991 -0.5281 H 1 UNK 0.0865
41 H8 -4.2351 -1.1741 1.0507 H 1 UNK 0.0865
42 H9 -8.1423 -1.8749 -1.2159 H 1 UNK 0.0319
43 H10 -6.6670 -2.7138 -1.3602 H 1 UNK 0.0319
44 H11 -6.7511 -1.3514 -3.3553 H 1 UNK 0.0319
45 H12 -7.3884 0.0016 -2.5402 H 1 UNK 0.0319
46 H13 -6.1234 1.6709 -0.5193 H 1 UNK 0.0778
47 H14 -4.3765 1.6434 -0.4955 H 1 UNK 0.0778
48 H15 -5.2764 1.2313 0.9444 H 1 UNK 0.0778
49 H16 -1.2082 2.5515 -0.8812 H 1 UNK 0.0644
50 H17 1.1734 3.0060 0.0951 H 1 UNK 0.0622
51 H18 -2.6553 -0.7476 -2.1212 H 1 UNK 0.0425
52 H19 -3.0047 0.9816 -1.8538 H 1 UNK 0.0425
53 H20 2.7635 -1.2698 1.4232 H 1 UNK 0.0716
54 H21 5.3712 3.9164 -2.4805 H 1 UNK 0.0687
55 H22 5.4248 2.3550 -3.2630 H 1 UNK 0.0687
56 H23 6.5676 2.7378 -1.9979 H 1 UNK 0.0687
@<TRIPOS>BOND
1 1 21 1
2 1 24 1
3 2 30 ar
4 2 31 ar
5 3 25 2
6 4 26 ar
7 5 26 ar
8 6 27 2
9 7 11 1
10 7 32 1
11 8 14 1
12 8 15 1
13 8 16 1
14 8 19 1
15 9 21 1
16 9 23 1
17 9 25 am
18 10 22 1
19 10 27 am
20 11 28 2
21 12 29 ar
22 12 31 ar
23 13 31 1
24 14 17 1
25 15 18 1
26 16 20 1
27 17 18 1
28 20 23 2
29 20 24 1
30 21 22 1
31 22 25 1
32 23 26 1
33 27 28 1
34 28 29 1
35 29 30 ar
36 10 33 1
37 13 34 1
38 13 35 1
39 14 36 1
40 14 37 1
41 15 38 1
42 15 39 1
43 16 40 1
44 16 41 1
45 17 42 1
46 17 43 1
47 18 44 1
48 18 45 1
49 19 46 1
50 19 47 1
51 19 48 1
52 21 49 1
53 22 50 1
54 24 51 1
55 24 52 1
56 30 53 1
57 32 54 1
58 32 55 1
59 32 56 1
@<TRIPOS>MOLECULE
FDBD01190
35 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.0920 2.2690 0.0324 S.3 1 UNK -0.1310
2 O 1.6814 -2.0479 0.7043 O.2 1 UNK -0.2731
3 O1 -4.3373 0.7056 0.0420 O.3 1 UNK -0.4603
4 O2 -2.0466 -2.5803 0.7464 O.co2 1 UNK -0.5433
5 O3 -1.0657 -2.5371 -1.3191 O.co2 1 UNK -0.5433
6 O4 4.4851 -0.6286 0.7617 O.2 1 UNK -0.2747
7 O5 -6.0402 0.0258 -1.3634 O.2 1 UNK -0.2512
8 N 0.0803 -0.3183 0.6279 N.am 1 UNK -0.2533
9 N1 2.8520 0.9787 0.3924 N.am 1 UNK -0.3009
10 N2 7.2619 0.0151 -1.2624 N.1 1 UNK -0.1961
11 C 0.4073 0.9584 1.2362 C.3 1 UNK 0.1041
12 C1 1.8589 0.4378 1.3199 C.3 1 UNK 0.1283
13 C2 1.2629 -0.9256 0.8671 C.2 1 UNK 0.2438
14 C3 -1.1169 -0.5944 0.0498 C.2 1 UNK 0.0631
15 C4 -1.9939 0.3886 -0.2646 C.2 1 UNK 0.0004
16 C5 -1.6851 1.8748 -0.0978 C.3 1 UNK 0.0219
17 C6 -3.3737 0.1569 -0.8322 C.3 1 UNK 0.1164
18 C7 -1.3904 -2.0015 -0.2785 C.2 1 UNK 0.0860
19 C8 4.1009 0.3886 0.1899 C.2 1 UNK 0.2275
20 C9 4.9340 1.1497 -0.8209 C.3 1 UNK 0.1110
21 C10 -5.6476 0.5727 -0.3417 C.2 1 UNK 0.3043
22 C11 6.2330 0.5145 -1.0661 C.1 1 UNK 0.0719
23 C12 -6.5523 1.1976 0.6767 C.3 1 UNK 0.0332
24 H 2.6300 1.7949 -0.1113 H 1 UNK 0.1496
25 H1 -0.0502 1.3746 2.1093 H 1 UNK 0.0644
26 H2 2.4407 0.5911 2.2047 H 1 UNK 0.0622
27 H3 -2.0817 2.3955 -0.9442 H 1 UNK 0.0424
28 H4 -2.1321 2.1765 0.8264 H 1 UNK 0.0424
29 H5 -3.4500 0.6288 -1.7895 H 1 UNK 0.0746
30 H6 -3.5448 -0.8939 -0.9395 H 1 UNK 0.0746
31 H7 5.1000 2.1407 -0.4530 H 1 UNK 0.0513
32 H8 4.3960 1.1600 -1.7457 H 1 UNK 0.0513
33 H9 -5.9652 1.6062 1.4724 H 1 UNK 0.0342
34 H10 -7.2157 0.4548 1.0680 H 1 UNK 0.0342
35 H11 -7.1220 1.9779 0.2167 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 11 1
2 1 16 1
3 2 13 2
4 3 17 1
5 3 21 1
6 4 18 ar
7 5 18 ar
8 6 19 2
9 7 21 2
10 8 11 1
11 8 13 am
12 8 14 1
13 9 12 1
14 9 19 am
15 10 22 3
16 11 12 1
17 12 13 1
18 14 15 2
19 14 18 1
20 15 16 1
21 15 17 1
22 19 20 1
23 20 22 1
24 21 23 1
25 9 24 1
26 11 25 1
27 12 26 1
28 16 27 1
29 16 28 1
30 17 29 1
31 17 30 1
32 20 31 1
33 20 32 1
34 23 33 1
35 23 34 1
36 23 35 1
@<TRIPOS>MOLECULE
FDBD01191
39 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.5645 1.2601 -2.2732 S.3 1 UNK -0.1314
2 S1 5.2661 2.0499 -0.1222 S.2 1 UNK -0.0605
3 O -2.0387 0.3123 2.2809 O.2 1 UNK -0.2731
4 O1 -4.6933 0.2563 1.7830 O.co2 1 UNK -0.5433
5 O2 1.1045 0.4494 2.2603 O.2 1 UNK -0.2701
6 O3 -5.5012 -1.1659 0.1846 O.co2 1 UNK -0.5433
7 O4 -0.9795 -3.5322 -0.3621 O.co2 1 UNK -0.5495
8 O5 0.3506 -2.2539 -1.6849 O.co2 1 UNK -0.5495
9 N -2.7078 0.9677 0.1211 N.am 1 UNK -0.2536
10 N1 0.3448 0.8061 0.0974 N.am 1 UNK -0.2977
11 N2 4.6555 -0.4587 -0.2496 N.ar 1 UNK -0.2250
12 N3 6.8702 0.0704 -0.8863 N.pl3 1 UNK -0.3375
13 C -1.8818 1.9124 -0.6122 C.3 1 UNK 0.1041
14 C1 -0.8098 1.6479 0.4608 C.3 1 UNK 0.1286
15 C2 -1.9222 0.8645 1.2123 C.2 1 UNK 0.2438
16 C3 -3.8758 0.4823 -0.3556 C.2 1 UNK 0.0567
17 C4 -3.3365 1.1934 -2.7288 C.3 1 UNK 0.0157
18 C5 -4.2123 0.5966 -1.6524 C.2 1 UNK -0.0509
19 C6 1.2055 0.2787 1.0473 C.2 1 UNK 0.2465
20 C7 -4.7817 -0.2466 0.5334 C.2 1 UNK 0.0857
21 C8 2.3571 -0.4984 0.4771 C.2 1 UNK 0.0590
22 C9 3.5600 0.2352 0.1876 C.ar 1 UNK 0.0849
23 C10 2.2068 -1.8325 0.3539 C.2 1 UNK -0.0644
24 C11 0.9652 -2.6252 0.6482 C.3 1 UNK 0.0060
25 C12 3.6760 1.5874 0.3239 C.ar 1 UNK 0.0050
26 C13 5.6270 0.4042 -0.4478 C.ar 1 UNK 0.1561
27 C14 0.1158 -2.7613 -0.5969 C.2 1 UNK 0.0455
28 H 0.5103 0.6117 -0.8534 H 1 UNK 0.1499
29 H1 7.5516 0.7696 -1.0132 H 1 UNK 0.1442
30 H2 7.0888 -0.8704 -1.0768 H 1 UNK 0.1442
31 H3 -2.1406 2.9217 -0.8556 H 1 UNK 0.0644
32 H4 -0.2457 2.4581 0.8734 H 1 UNK 0.0622
33 H5 -3.4367 0.6011 -3.6143 H 1 UNK 0.0420
34 H6 -3.6620 2.2019 -2.8768 H 1 UNK 0.0420
35 H7 -5.1422 0.2492 -1.9346 H 1 UNK 0.0599
36 H8 3.0282 -2.3630 0.0239 H 1 UNK 0.0584
37 H9 0.4001 -2.1256 1.4071 H 1 UNK 0.0367
38 H10 1.2489 -3.6014 0.9820 H 1 UNK 0.0367
39 H11 2.9307 2.2261 0.6426 H 1 UNK 0.0716
@<TRIPOS>BOND
1 1 13 1
2 1 17 1
3 2 25 ar
4 2 26 ar
5 3 15 2
6 4 20 ar
7 5 19 2
8 6 20 ar
9 7 27 ar
10 8 27 ar
11 9 13 1
12 9 15 am
13 9 16 1
14 10 14 1
15 10 19 am
16 11 22 ar
17 11 26 ar
18 12 26 1
19 13 14 1
20 14 15 1
21 16 18 2
22 16 20 1
23 17 18 1
24 19 21 1
25 21 22 1
26 21 23 2
27 22 25 ar
28 23 24 1
29 24 27 1
30 10 28 1
31 12 29 1
32 12 30 1
33 13 31 1
34 14 32 1
35 17 33 1
36 17 34 1
37 18 35 1
38 23 36 1
39 24 37 1
40 24 38 1
41 25 39 1
@<TRIPOS>MOLECULE
FDBD01192
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.3230 0.8122 -2.0550 S.3 1 UNK -0.1311
2 S1 3.2214 -3.3478 0.4310 S.2 1 UNK -0.0604
3 O -0.7640 0.6863 2.5585 O.2 1 UNK -0.2731
4 O1 -5.8620 -0.3060 -1.5973 O.3 1 UNK -0.3786
5 O2 -4.4436 -0.0340 2.2047 O.co2 1 UNK -0.5433
6 O3 -3.0468 -1.8312 1.9831 O.co2 1 UNK -0.5433
7 O4 2.2471 1.5308 1.8634 O.2 1 UNK -0.2683
8 O5 3.8078 2.6599 -0.5742 O.2 1 UNK -0.3964
9 N -1.9533 0.7575 0.5235 N.am 1 UNK -0.2533
10 N1 0.9974 1.3144 -0.1118 N.am 1 UNK -0.2963
11 N2 4.1395 1.2998 -0.6469 N.2 1 UNK -0.0779
12 N3 4.5667 -1.4199 -0.6441 N.ar 1 UNK -0.2233
13 N4 5.4482 -3.5842 -1.0033 N.pl3 1 UNK -0.3375
14 C -1.5310 1.7012 -0.4953 C.3 1 UNK 0.1041
15 C1 -0.2577 1.9024 0.3553 C.3 1 UNK 0.1286
16 C2 -0.9878 1.0407 1.4247 C.2 1 UNK 0.2438
17 C3 -3.0261 -0.0646 0.3927 C.2 1 UNK 0.0620
18 C4 -3.6115 -0.2776 -0.8099 C.2 1 UNK -0.0112
19 C5 -3.0709 0.2915 -2.1198 C.3 1 UNK 0.0208
20 C6 -4.8530 -1.1099 -1.0235 C.3 1 UNK 0.0712
21 C7 -3.4828 -0.7630 1.6035 C.2 1 UNK 0.0860
22 C8 2.1135 1.1942 0.6979 C.2 1 UNK 0.2684
23 C9 3.2857 0.5604 -0.0054 C.2 1 UNK 0.1897
24 C10 3.4888 -0.8919 0.0082 C.ar 1 UNK 0.1067
25 C11 -7.0618 -1.0402 -1.8228 C.3 1 UNK 0.0369
26 C12 2.6436 -1.7477 0.6479 C.ar 1 UNK 0.0067
27 C13 4.5296 -2.7247 -0.4883 C.ar 1 UNK 0.1562
28 C14 4.7860 3.3914 -1.2967 C.3 1 UNK 0.1072
29 H 1.0505 0.9909 -1.0401 H 1 UNK 0.1499
30 H1 5.3586 -4.5521 -0.8471 H 1 UNK 0.1442
31 H2 6.2031 -3.2388 -1.5325 H 1 UNK 0.1442
32 H3 -2.0803 2.5581 -0.8253 H 1 UNK 0.0644
33 H4 0.1359 2.8836 0.5202 H 1 UNK 0.0622
34 H5 -3.1680 -0.4596 -2.8757 H 1 UNK 0.0424
35 H6 -3.6429 1.1715 -2.3281 H 1 UNK 0.0424
36 H7 -4.6285 -1.9243 -1.6802 H 1 UNK 0.0607
37 H8 -5.1923 -1.4942 -0.0843 H 1 UNK 0.0607
38 H9 -7.7978 -0.3962 -2.2569 H 1 UNK 0.0524
39 H10 -7.4264 -1.4222 -0.8922 H 1 UNK 0.0524
40 H11 -6.8623 -1.8537 -2.4887 H 1 UNK 0.0524
41 H12 1.7979 -1.4784 1.1745 H 1 UNK 0.0716
42 H13 4.5535 4.4350 -1.2554 H 1 UNK 0.0687
43 H14 4.7925 3.0675 -2.3165 H 1 UNK 0.0687
44 H15 5.7496 3.2232 -0.8630 H 1 UNK 0.0687
@<TRIPOS>BOND
1 1 14 1
2 1 19 1
3 2 26 ar
4 2 27 ar
5 3 16 2
6 4 20 1
7 4 25 1
8 5 21 ar
9 6 21 ar
10 7 22 2
11 8 11 1
12 8 28 1
13 9 14 1
14 9 16 am
15 9 17 1
16 10 15 1
17 10 22 am
18 11 23 2
19 12 24 ar
20 12 27 ar
21 13 27 1
22 14 15 1
23 15 16 1
24 17 18 2
25 17 21 1
26 18 19 1
27 18 20 1
28 22 23 1
29 23 24 1
30 24 26 ar
31 10 29 1
32 13 30 1
33 13 31 1
34 14 32 1
35 15 33 1
36 19 34 1
37 19 35 1
38 20 36 1
39 20 37 1
40 25 38 1
41 25 39 1
42 25 40 1
43 26 41 1
44 28 42 1
45 28 43 1
46 28 44 1
@<TRIPOS>MOLECULE
FDBD01193
42 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.6378 -0.6615 1.8267 O.3 1 UNK -0.5606
2 O1 -1.5320 0.8423 -1.9191 O.2 1 UNK -0.2864
3 O2 -0.7573 0.2111 2.7631 O.3 1 UNK -0.7555
4 O3 1.8746 3.6354 0.7905 O.2 1 UNK -0.2977
5 O4 5.5150 -2.4109 0.5462 O.2 1 UNK -0.3961
6 O5 4.7592 -2.8859 -1.4593 O.2 1 UNK -0.1300
7 N 4.6706 -2.2680 -0.3708 N.4 1 UNK 0.0059
8 C 0.2741 1.3183 0.4368 C.3 1 UNK 0.0264
9 C1 -1.0367 0.5790 0.4277 C.2 1 UNK 0.0828
10 C2 0.2534 2.4731 -0.5839 C.3 1 UNK 0.0167
11 C3 1.4410 0.3660 0.2230 C.ar 1 UNK -0.0391
12 C4 -1.8174 0.3809 -0.6517 C.2 1 UNK 0.2054
13 C5 -3.0726 -0.3665 -0.5455 C.ar 1 UNK 0.1174
14 C6 -1.4433 0.0427 1.7594 C.2 1 UNK 0.1812
15 C7 1.5600 -0.3316 -0.9789 C.ar 1 UNK -0.0558
16 C8 2.3919 0.1905 1.2283 C.ar 1 UNK -0.0558
17 C9 1.2033 3.6124 -0.2398 C.2 1 UNK 0.1312
18 C10 -3.4464 -0.8681 0.6963 C.ar 1 UNK 0.2745
19 C11 2.6299 -1.2045 -1.1758 C.ar 1 UNK -0.0314
20 C12 3.4619 -0.6824 1.0316 C.ar 1 UNK -0.0314
21 C13 -3.9246 -0.6071 -1.6322 C.ar 1 UNK -0.0422
22 C14 3.5809 -1.3798 -0.1706 C.ar 1 UNK 0.1216
23 C15 1.2475 4.7575 -1.2182 C.3 1 UNK -0.0060
24 C16 -4.6253 -1.5909 0.8837 C.ar 1 UNK 0.0347
25 C17 -5.1102 -1.3303 -1.4622 C.ar 1 UNK -0.0605
26 C18 -5.4597 -1.8218 -0.2053 C.ar 1 UNK -0.0531
27 H -2.9134 -1.0099 2.6517 H 1 UNK 0.5623
28 H1 6.2396 -2.9933 0.4292 H 1 UNK 0.3292
29 H2 0.4142 1.7577 1.4023 H 1 UNK 0.0405
30 H3 -0.7412 2.8650 -0.6302 H 1 UNK 0.0351
31 H4 0.5772 2.0684 -1.5200 H 1 UNK 0.0351
32 H5 0.8564 -0.2019 -1.7226 H 1 UNK 0.0621
33 H6 2.3038 0.7065 2.1177 H 1 UNK 0.0621
34 H7 2.7179 -1.7206 -2.0651 H 1 UNK 0.0640
35 H8 4.1654 -0.8123 1.7754 H 1 UNK 0.0640
36 H9 -3.6750 -0.2473 -2.5667 H 1 UNK 0.0628
37 H10 1.9443 5.4933 -0.8748 H 1 UNK 0.0306
38 H11 0.2750 5.1967 -1.2974 H 1 UNK 0.0306
39 H12 1.5546 4.3956 -2.1772 H 1 UNK 0.0306
40 H13 -4.8751 -1.9497 1.8185 H 1 UNK 0.0709
41 H14 -5.7286 -1.5006 -2.2707 H 1 UNK 0.0618
42 H15 -6.3346 -2.3552 -0.0831 H 1 UNK 0.0620
@<TRIPOS>BOND
1 1 14 1
2 1 18 1
3 2 12 2
4 3 14 0
5 4 17 2
6 5 7 1
7 6 7 2
8 7 22 1
9 8 9 1
10 8 10 1
11 8 11 1
12 9 12 1
13 9 14 2
14 10 17 1
15 11 15 ar
16 11 16 ar
17 12 13 1
18 13 18 ar
19 13 21 ar
20 15 19 ar
21 16 20 ar
22 17 23 1
23 18 24 ar
24 19 22 ar
25 20 22 ar
26 21 25 ar
27 24 26 ar
28 25 26 ar
29 1 27 1
30 5 28 1
31 8 29 1
32 10 30 1
33 10 31 1
34 15 32 1
35 16 33 1
36 19 34 1
37 20 35 1
38 21 36 1
39 23 37 1
40 23 38 1
41 23 39 1
42 24 40 1
43 25 41 1
44 26 42 1
@<TRIPOS>MOLECULE
FDBD01194
69 73 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -6.2969 0.5100 -2.2800 F 1 UNK -0.1659
2 F1 -4.7865 1.7613 -3.2060 F 1 UNK -0.1659
3 F2 -4.3262 -0.3044 -2.7061 F 1 UNK -0.1659
4 F3 -2.4439 -3.7612 3.1821 F 1 UNK -0.1659
5 F4 -3.8000 -2.5084 2.0441 F 1 UNK -0.1659
6 F5 -3.2149 -4.4548 1.2709 F 1 UNK -0.1659
7 O 4.0498 1.6303 0.8082 O.3 1 UNK -0.4557
8 O1 5.5970 0.4902 2.0753 O.2 1 UNK -0.2449
9 N 1.4568 2.7450 1.0372 N.4 1 UNK 0.2399
10 N1 -1.3483 2.2905 0.7468 N.pl3 1 UNK -0.3197
11 N2 2.9230 -0.8617 -0.2605 N.pl3 1 UNK -0.3133
12 N3 -0.8388 -1.2562 -2.0602 N.ar 1 UNK -0.2548
13 C 0.6549 2.2971 2.1825 C.3 1 UNK -0.0156
14 C1 0.6491 3.6123 0.1710 C.3 1 UNK -0.0156
15 C2 -0.5727 1.5098 1.7189 C.3 1 UNK 0.0525
16 C3 -0.5798 2.8695 -0.3594 C.3 1 UNK 0.0525
17 C4 2.6549 3.4485 1.4937 C.3 1 UNK 0.0033
18 C5 -2.6931 1.9540 0.5563 C.ar 1 UNK 0.0305
19 C6 3.7293 2.4596 1.9174 C.3 1 UNK 0.1323
20 C7 -3.1428 1.5636 -0.7052 C.ar 1 UNK -0.0290
21 C8 -3.5840 2.0083 1.6282 C.ar 1 UNK -0.0406
22 C9 -4.4834 1.2273 -0.8944 C.ar 1 UNK 0.0566
23 C10 -4.9245 1.6722 1.4389 C.ar 1 UNK -0.0595
24 C11 -5.3742 1.2817 0.1777 C.ar 1 UNK -0.0500
25 C12 -4.9645 0.8095 -2.2426 C.3 1 UNK 0.4175
26 C13 5.0039 0.6833 1.0253 C.2 1 UNK 0.3412
27 C14 5.2467 -0.1113 -0.2052 C.ar 1 UNK 0.0801
28 C15 4.2261 -0.8479 -0.8063 C.ar 1 UNK 0.0454
29 C16 1.6498 -1.0068 -0.8409 C.ar 1 UNK 0.0421
30 C17 0.5827 -1.5880 -0.1428 C.ar 1 UNK 0.0215
31 C18 6.5265 -0.1114 -0.7598 C.ar 1 UNK -0.0460
32 C19 -0.6612 -1.6944 -0.7994 C.ar 1 UNK 0.0733
33 C20 4.4855 -1.5847 -1.9622 C.ar 1 UNK -0.0397
34 C21 0.7324 -2.0558 1.1738 C.ar 1 UNK -0.0503
35 C22 1.4699 -0.5545 -2.1402 C.ar 1 UNK -0.0218
36 C23 6.7859 -0.8483 -1.9155 C.ar 1 UNK -0.0609
37 C24 -1.7209 -2.2717 -0.1053 C.ar 1 UNK -0.0241
38 C25 -1.5724 -2.7369 1.2036 C.ar 1 UNK 0.0568
39 C26 5.7653 -1.5849 -2.5166 C.ar 1 UNK -0.0600
40 C27 -0.3443 -2.6290 1.8443 C.ar 1 UNK -0.0494
41 C28 0.2167 -0.7015 -2.6991 C.ar 1 UNK 0.0300
42 C29 -2.7328 -3.3504 1.9118 C.3 1 UNK 0.4175
43 H 1.7521 1.9282 0.5023 H 1 UNK 0.2036
44 H1 2.9019 -0.7474 0.7171 H 1 UNK 0.1522
45 H2 0.3324 3.1520 2.7394 H 1 UNK 0.0830
46 H3 1.2590 1.6582 2.7922 H 1 UNK 0.0830
47 H4 1.2467 3.9346 -0.6560 H 1 UNK 0.0830
48 H5 0.3174 4.4523 0.7448 H 1 UNK 0.0830
49 H6 -0.2532 0.5965 1.2621 H 1 UNK 0.0516
50 H7 -1.1907 1.3019 2.5673 H 1 UNK 0.0516
51 H8 -1.2001 3.5551 -0.8979 H 1 UNK 0.0516
52 H9 -0.2547 2.0803 -1.0046 H 1 UNK 0.0516
53 H10 2.4013 4.0702 2.3268 H 1 UNK 0.0848
54 H11 3.0327 4.0433 0.6885 H 1 UNK 0.0848
55 H12 4.6026 2.9907 2.2339 H 1 UNK 0.0752
56 H13 3.3730 1.8604 2.7291 H 1 UNK 0.0752
57 H14 -2.4838 1.5236 -1.4984 H 1 UNK 0.0641
58 H15 -3.2513 2.2972 2.5614 H 1 UNK 0.0636
59 H16 -5.5835 1.7125 2.2320 H 1 UNK 0.0618
60 H17 -6.3660 1.0330 0.0377 H 1 UNK 0.0623
61 H18 7.2816 0.4337 -0.3151 H 1 UNK 0.0626
62 H19 3.7304 -2.1296 -2.4071 H 1 UNK 0.0636
63 H20 1.6461 -1.9739 1.6464 H 1 UNK 0.0625
64 H21 2.2445 -0.1241 -2.6691 H 1 UNK 0.0651
65 H22 7.7329 -0.8485 -2.3257 H 1 UNK 0.0618
66 H23 -2.6388 -2.3581 -0.5691 H 1 UNK 0.0644
67 H24 5.9572 -2.1301 -3.3716 H 1 UNK 0.0618
68 H25 -0.2311 -2.9717 2.8112 H 1 UNK 0.0623
69 H26 0.0759 -0.3672 -3.6653 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 25 1
2 2 25 1
3 3 25 1
4 4 42 1
5 5 42 1
6 6 42 1
7 7 19 1
8 7 26 1
9 8 26 2
10 9 13 1
11 9 14 1
12 9 17 1
13 10 15 1
14 10 16 1
15 10 18 1
16 11 28 1
17 11 29 1
18 12 32 ar
19 12 41 ar
20 13 15 1
21 14 16 1
22 17 19 1
23 18 20 ar
24 18 21 ar
25 20 22 ar
26 21 23 ar
27 22 24 ar
28 22 25 1
29 23 24 ar
30 26 27 1
31 27 28 ar
32 27 31 ar
33 28 33 ar
34 29 30 ar
35 29 35 ar
36 30 32 ar
37 30 34 ar
38 31 36 ar
39 32 37 ar
40 33 39 ar
41 34 40 ar
42 35 41 ar
43 36 39 ar
44 37 38 ar
45 38 40 ar
46 38 42 1
47 9 43 1
48 11 44 1
49 13 45 1
50 13 46 1
51 14 47 1
52 14 48 1
53 15 49 1
54 15 50 1
55 16 51 1
56 16 52 1
57 17 53 1
58 17 54 1
59 19 55 1
60 19 56 1
61 20 57 1
62 21 58 1
63 23 59 1
64 24 60 1
65 31 61 1
66 33 62 1
67 34 63 1
68 35 64 1
69 36 65 1
70 37 66 1
71 39 67 1
72 40 68 1
73 41 69 1
@<TRIPOS>MOLECULE
FDBD01195
57 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.0621 0.5951 -0.0823 O.3 1 UNK -0.4608
2 O1 6.6953 0.2303 1.2493 O.2 1 UNK -0.2927
3 O2 -5.4939 -0.6247 1.2543 O.2 1 UNK -0.2509
4 C -0.7710 -0.9550 0.1540 C.3 1 UNK -0.0290
5 C1 -1.6252 0.2620 -0.2502 C.3 1 UNK 0.0081
6 C2 0.6471 -0.8992 -0.4223 C.3 1 UNK -0.0337
7 C3 1.3525 0.3911 0.1026 C.3 1 UNK -0.0288
8 C4 2.8421 0.5220 -0.4001 C.3 1 UNK -0.0072
9 C5 -0.9662 1.5187 0.3321 C.3 1 UNK -0.0437
10 C6 0.4919 1.6623 -0.1403 C.3 1 UNK -0.0485
11 C7 -2.9571 -0.1344 0.4151 C.3 1 UNK 0.1087
12 C8 -1.6651 -2.1453 -0.1839 C.3 1 UNK -0.0460
13 C9 1.4593 -2.1400 -0.0311 C.3 1 UNK -0.0459
14 C10 -3.0877 -1.6415 0.1205 C.3 1 UNK -0.0149
15 C11 3.5845 -0.7974 -0.1518 C.2 1 UNK -0.0601
16 C12 -1.8175 0.4387 -1.7780 C.3 1 UNK -0.0559
17 C13 2.8790 -2.0634 -0.5778 C.3 1 UNK -0.0305
18 C14 3.5257 1.6744 0.3923 C.3 1 UNK -0.0367
19 C15 2.9168 0.8402 -1.9106 C.3 1 UNK -0.0556
20 C16 5.0426 1.6706 0.2873 C.3 1 UNK 0.0107
21 C17 4.8109 -0.8786 0.3911 C.2 1 UNK -0.0194
22 C18 5.5942 0.3360 0.7131 C.2 1 UNK 0.1561
23 C19 -5.2918 0.2498 0.4230 C.2 1 UNK 0.3071
24 C20 -6.3571 1.1171 -0.2056 C.3 1 UNK 0.0421
25 C21 -7.7471 0.7712 0.2991 C.3 1 UNK -0.0552
26 H -0.5127 -1.0111 1.1908 H 1 UNK 0.0310
27 H1 0.5858 -0.8781 -1.4903 H 1 UNK 0.0307
28 H2 1.4327 0.2935 1.1651 H 1 UNK 0.0312
29 H3 -0.9809 1.4558 1.4001 H 1 UNK 0.0272
30 H4 -1.5144 2.3727 -0.0070 H 1 UNK 0.0272
31 H5 0.4884 1.8731 -1.1893 H 1 UNK 0.0268
32 H6 0.9309 2.4526 0.4321 H 1 UNK 0.0268
33 H7 -2.9555 0.0857 1.4622 H 1 UNK 0.0739
34 H8 -1.4217 -2.9893 0.4272 H 1 UNK 0.0269
35 H9 -1.5517 -2.4708 -1.1968 H 1 UNK 0.0269
36 H10 0.9793 -3.0105 -0.4269 H 1 UNK 0.0271
37 H11 1.5094 -2.1896 1.0366 H 1 UNK 0.0271
38 H12 -3.7258 -1.8004 -0.7236 H 1 UNK 0.0301
39 H13 -3.5173 -2.1647 0.9491 H 1 UNK 0.0301
40 H14 -0.8852 0.7135 -2.2254 H 1 UNK 0.0236
41 H15 -2.5405 1.2062 -1.9601 H 1 UNK 0.0236
42 H16 -2.1596 -0.4817 -2.2032 H 1 UNK 0.0236
43 H17 2.8392 -2.0932 -1.6466 H 1 UNK 0.0310
44 H18 3.4281 -2.8942 -0.1864 H 1 UNK 0.0310
45 H19 3.2580 1.5804 1.4240 H 1 UNK 0.0278
46 H20 3.1844 2.5940 -0.0352 H 1 UNK 0.0278
47 H21 2.4491 0.0532 -2.4644 H 1 UNK 0.0238
48 H22 3.9414 0.9248 -2.2070 H 1 UNK 0.0238
49 H23 2.4116 1.7629 -2.1061 H 1 UNK 0.0238
50 H24 5.4418 2.4354 0.9202 H 1 UNK 0.0345
51 H25 5.3208 1.8530 -0.7297 H 1 UNK 0.0345
52 H26 5.2156 -1.8073 0.5879 H 1 UNK 0.0652
53 H27 -6.3314 0.9805 -1.2665 H 1 UNK 0.0375
54 H28 -6.1536 2.1334 0.0602 H 1 UNK 0.0375
55 H29 -7.9764 -0.2428 0.0458 H 1 UNK 0.0235
56 H30 -8.4639 1.4231 -0.1549 H 1 UNK 0.0235
57 H31 -7.7803 0.8895 1.3620 H 1 UNK 0.0235
@<TRIPOS>BOND
1 1 11 1
2 1 23 1
3 2 22 2
4 3 23 2
5 4 5 1
6 4 6 1
7 4 12 1
8 5 9 1
9 5 11 1
10 5 16 1
11 6 7 1
12 6 13 1
13 7 8 1
14 7 10 1
15 8 15 1
16 8 18 1
17 8 19 1
18 9 10 1
19 11 14 1
20 12 14 1
21 13 17 1
22 15 17 1
23 15 21 2
24 18 20 1
25 20 22 1
26 21 22 1
27 23 24 1
28 24 25 1
29 4 26 1
30 6 27 1
31 7 28 1
32 9 29 1
33 9 30 1
34 10 31 1
35 10 32 1
36 11 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 14 38 1
42 14 39 1
43 16 40 1
44 16 41 1
45 16 42 1
46 17 43 1
47 17 44 1
48 18 45 1
49 18 46 1
50 19 47 1
51 19 48 1
52 19 49 1
53 20 50 1
54 20 51 1
55 21 52 1
56 24 53 1
57 24 54 1
58 25 55 1
59 25 56 1
60 25 57 1
@<TRIPOS>MOLECULE
FDBD01196
92 95 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6924 -1.5556 0.2040 O.3 1 UNK -0.3399
2 O1 -3.0794 -0.1245 0.7944 O.3 1 UNK -0.3347
3 O2 -0.0240 -1.4510 2.4577 O.3 1 UNK -0.3405
4 O3 3.2730 -0.3591 1.5591 O.3 1 UNK -0.3377
5 O4 -1.1369 -4.3895 -0.2220 O.3 1 UNK -0.3835
6 O5 -3.4668 1.5773 -0.7758 O.3 1 UNK -0.3381
7 O6 3.4736 0.6008 -0.5792 O.3 1 UNK -0.3351
8 O7 2.3822 -2.9548 1.4649 O.3 1 UNK -0.3841
9 O8 -0.9601 3.6212 0.7897 O.3 1 UNK -0.3834
10 O9 -4.4269 4.3083 0.0121 O.3 1 UNK -0.3864
11 O10 6.3233 -1.4365 -1.2428 O.3 1 UNK -0.3834
12 O11 0.0235 0.5747 4.4201 O.3 1 UNK -0.3924
13 O12 5.8057 2.1710 -1.4264 O.3 1 UNK -0.3862
14 O13 -1.9273 1.6436 -3.0643 O.3 1 UNK -0.3924
15 N -5.2894 -0.6592 -1.0105 N.4 1 UNK 0.2228
16 N1 -3.2830 -4.9863 -2.0627 N.4 1 UNK 0.2228
17 N2 -4.1179 2.1778 2.0433 N.4 1 UNK 0.2263
18 N3 5.6735 1.1062 1.3365 N.4 1 UNK 0.2263
19 N4 1.9379 1.2402 -2.8267 N.4 1 UNK 0.2204
20 C -1.9834 -2.1722 0.1738 C.3 1 UNK 0.1242
21 C1 -2.9963 -1.1019 -0.2470 C.3 1 UNK 0.1330
22 C2 -4.3879 -1.6959 -0.5015 C.3 1 UNK 0.0104
23 C3 -1.9461 -3.3593 -0.7956 C.3 1 UNK 0.1264
24 C4 -3.3473 -3.9330 -1.0455 C.3 1 UNK 0.0100
25 C5 -4.3225 -2.8470 -1.5087 C.3 1 UNK 0.0381
26 C6 0.1339 -2.1420 1.2025 C.3 1 UNK 0.1885
27 C7 1.8940 -0.5991 1.3756 C.3 1 UNK 0.1207
28 C8 1.5927 -1.9704 0.8049 C.3 1 UNK 0.1345
29 C9 1.1425 -0.6434 2.6960 C.3 1 UNK 0.1135
30 C10 -2.6673 1.1608 0.3298 C.3 1 UNK 0.2059
31 C11 -2.7609 2.1676 1.4862 C.3 1 UNK 0.0567
32 C12 3.9854 -0.3801 0.3242 C.3 1 UNK 0.2059
33 C13 -2.3710 3.5726 1.0013 C.3 1 UNK 0.1304
34 C14 5.4817 -0.1436 0.5936 C.3 1 UNK 0.0568
35 C15 -3.0758 3.9613 -0.3040 C.3 1 UNK 0.1147
36 C16 -3.0947 2.8350 -1.3525 C.3 1 UNK 0.1132
37 C17 6.2614 -0.1035 -0.7311 C.3 1 UNK 0.1305
38 C18 0.7222 0.7277 3.1954 C.3 1 UNK 0.0730
39 C19 5.5946 0.8047 -1.7748 C.3 1 UNK 0.1176
40 C20 4.0855 0.5247 -1.8728 C.3 1 UNK 0.1296
41 C21 -1.7947 2.7124 -2.1453 C.3 1 UNK 0.0730
42 C22 3.3655 1.5199 -2.7761 C.3 1 UNK -0.0058
43 H -0.2452 -4.0456 -0.0563 H 1 UNK 0.2102
44 H1 2.1843 -3.8293 1.0949 H 1 UNK 0.2101
45 H2 -0.5017 3.3771 1.6089 H 1 UNK 0.2102
46 H3 -4.4322 5.0183 0.6730 H 1 UNK 0.2100
47 H4 6.7438 -2.0151 -0.5876 H 1 UNK 0.2102
48 H5 -0.2495 1.4460 4.7476 H 1 UNK 0.2095
49 H6 6.7579 2.3456 -1.3651 H 1 UNK 0.2100
50 H7 -1.1081 1.5535 -3.5758 H 1 UNK 0.2095
51 H8 -5.3354 0.1096 -0.3418 H 1 UNK 0.1998
52 H9 -6.2213 -1.0529 -1.1406 H 1 UNK 0.1998
53 H10 -4.9391 -0.3125 -1.9035 H 1 UNK 0.1998
54 H11 -2.6345 -5.7128 -1.7593 H 1 UNK 0.1998
55 H12 -2.9594 -4.5883 -2.9443 H 1 UNK 0.1998
56 H13 -4.2103 -5.3908 -2.1923 H 1 UNK 0.1998
57 H14 -4.3623 1.2397 2.3605 H 1 UNK 0.2000
58 H15 -4.7779 2.4767 1.3254 H 1 UNK 0.2000
59 H16 -4.1570 2.8241 2.8314 H 1 UNK 0.2000
60 H17 5.1512 1.0651 2.2117 H 1 UNK 0.2000
61 H18 5.3374 1.8896 0.7764 H 1 UNK 0.2000
62 H19 6.6653 1.2331 1.5381 H 1 UNK 0.2000
63 H20 1.4800 1.9181 -3.4359 H 1 UNK 0.1995
64 H21 1.5449 1.3069 -1.8878 H 1 UNK 0.1995
65 H22 1.7885 0.2996 -3.1918 H 1 UNK 0.1995
66 H23 -2.2703 -2.5556 1.1307 H 1 UNK 0.0653
67 H24 -2.6632 -0.6612 -1.1634 H 1 UNK 0.0681
68 H25 -4.7581 -2.0755 0.4279 H 1 UNK 0.0878
69 H26 -1.5482 -3.0167 -1.7279 H 1 UNK 0.0677
70 H27 -3.7024 -4.3373 -0.1207 H 1 UNK 0.0878
71 H28 -3.9970 -2.4657 -2.4540 H 1 UNK 0.0377
72 H29 -5.2974 -3.2801 -1.5922 H 1 UNK 0.0377
73 H30 -0.1411 -3.1717 1.2973 H 1 UNK 0.0938
74 H31 1.5980 0.1982 0.7263 H 1 UNK 0.0651
75 H32 1.7881 -2.0663 -0.2427 H 1 UNK 0.0671
76 H33 1.7814 -1.0426 3.4558 H 1 UNK 0.0647
77 H34 -1.6534 1.1085 -0.0081 H 1 UNK 0.0970
78 H35 -2.0790 1.8706 2.2554 H 1 UNK 0.0927
79 H36 3.8570 -1.3385 -0.1339 H 1 UNK 0.0970
80 H37 -2.6751 4.2658 1.7575 H 1 UNK 0.0679
81 H38 5.8554 -0.9528 1.1855 H 1 UNK 0.0927
82 H39 -2.5304 4.7759 -0.7327 H 1 UNK 0.0648
83 H40 -3.8483 3.1174 -2.0577 H 1 UNK 0.0647
84 H41 7.2358 0.2952 -0.5400 H 1 UNK 0.0679
85 H42 1.5893 1.3354 3.3497 H 1 UNK 0.0584
86 H43 0.0894 1.1991 2.4727 H 1 UNK 0.0584
87 H44 6.0365 0.5999 -2.7275 H 1 UNK 0.0649
88 H45 3.9947 -0.4578 -2.2867 H 1 UNK 0.0678
89 H46 -1.6081 3.6230 -2.6754 H 1 UNK 0.0584
90 H47 -0.9769 2.5252 -1.4812 H 1 UNK 0.0584
91 H48 3.5150 2.5090 -2.3963 H 1 UNK 0.0840
92 H49 3.7651 1.4338 -3.7650 H 1 UNK 0.0840
@<TRIPOS>BOND
1 1 20 1
2 1 26 1
3 2 21 1
4 2 30 1
5 3 26 1
6 3 29 1
7 4 27 1
8 4 32 1
9 5 23 1
10 6 30 1
11 6 36 1
12 7 32 1
13 7 40 1
14 8 28 1
15 9 33 1
16 10 35 1
17 11 37 1
18 12 38 1
19 13 39 1
20 14 41 1
21 15 22 1
22 16 24 1
23 17 31 1
24 18 34 1
25 19 42 1
26 20 21 1
27 20 23 1
28 21 22 1
29 22 25 1
30 23 24 1
31 24 25 1
32 26 28 1
33 27 28 1
34 27 29 1
35 29 38 1
36 30 31 1
37 31 33 1
38 32 34 1
39 33 35 1
40 34 37 1
41 35 36 1
42 36 41 1
43 37 39 1
44 39 40 1
45 40 42 1
46 5 43 1
47 8 44 1
48 9 45 1
49 10 46 1
50 11 47 1
51 12 48 1
52 13 49 1
53 14 50 1
54 15 51 1
55 15 52 1
56 15 53 1
57 16 54 1
58 16 55 1
59 16 56 1
60 17 57 1
61 17 58 1
62 17 59 1
63 18 60 1
64 18 61 1
65 18 62 1
66 19 63 1
67 19 64 1
68 19 65 1
69 20 66 1
70 21 67 1
71 22 68 1
72 23 69 1
73 24 70 1
74 25 71 1
75 25 72 1
76 26 73 1
77 27 74 1
78 28 75 1
79 29 76 1
80 30 77 1
81 31 78 1
82 32 79 1
83 33 80 1
84 34 81 1
85 35 82 1
86 36 83 1
87 37 84 1
88 38 85 1
89 38 86 1
90 39 87 1
91 40 88 1
92 41 89 1
93 41 90 1
94 42 91 1
95 42 92 1
@<TRIPOS>MOLECULE
FDBD01197
21 22 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.5229 2.1997 0.0005 O.3 1 UNK -0.5046
2 O1 -3.4820 0.5549 0.0011 O.2 1 UNK -0.3961
3 O2 -2.5989 -1.4596 -0.0006 O.2 1 UNK -0.1300
4 N 2.3816 -0.5497 0.0001 N.ar 1 UNK -0.2512
5 N1 -2.4937 -0.2126 0.0003 N.4 1 UNK 0.0066
6 C -0.0253 -0.4298 -0.0003 C.ar 1 UNK 0.0340
7 C1 1.2481 0.1770 -0.0001 C.ar 1 UNK 0.1144
8 C2 -1.1877 0.3598 -0.0006 C.ar 1 UNK 0.1310
9 C3 1.3107 1.5678 -0.0001 C.ar 1 UNK 0.1428
10 C4 -1.0958 1.7487 -0.0005 C.ar 1 UNK -0.0275
11 C5 -0.0889 -1.8298 0.0000 C.ar 1 UNK -0.0488
12 C6 0.1552 2.3530 -0.0001 C.ar 1 UNK -0.0159
13 C7 1.0773 -2.5813 0.0002 C.ar 1 UNK -0.0429
14 C8 2.2766 -1.8983 0.0002 C.ar 1 UNK 0.0284
15 H 3.3134 1.6967 0.0005 H 1 UNK 0.2922
16 H1 -4.3497 0.2014 0.0017 H 1 UNK 0.3292
17 H2 -1.9514 2.3258 -0.0007 H 1 UNK 0.0642
18 H3 -1.0059 -2.3031 0.0001 H 1 UNK 0.0625
19 H4 0.2309 3.3822 0.0002 H 1 UNK 0.0655
20 H5 1.0491 -3.6129 0.0003 H 1 UNK 0.0633
21 H6 3.1480 -2.4512 0.0003 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 9 1
2 2 5 1
3 3 5 2
4 4 7 ar
5 4 14 ar
6 5 8 1
7 6 7 ar
8 6 8 ar
9 6 11 ar
10 7 9 ar
11 8 10 ar
12 9 12 ar
13 10 12 ar
14 11 13 ar
15 13 14 ar
16 1 15 1
17 2 16 1
18 10 17 1
19 11 18 1
20 12 19 1
21 13 20 1
22 14 21 1
@<TRIPOS>MOLECULE
FDBD01198
27 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.1464 -2.2716 0.1242 S.3 1 UNK -0.0701
2 S1 2.9330 1.4599 -1.1048 S.2 1 UNK -0.0929
3 O -0.9370 -0.3623 1.5157 O.2 1 UNK -0.2746
4 O1 1.3815 -0.8866 -2.0921 O.2 1 UNK -0.2792
5 O2 -4.1423 0.2095 0.0454 O.co2 1 UNK -0.5482
6 O3 -4.1412 2.4772 0.1192 O.co2 1 UNK -0.5482
7 N -1.6390 -0.0081 -0.6677 N.am 1 UNK -0.3091
8 C -0.6591 -2.1454 -0.0942 C.3 1 UNK 0.0861
9 C1 -1.0878 -0.7582 0.3615 C.2 1 UNK 0.2264
10 C2 -1.3520 -3.2404 0.7063 C.3 1 UNK -0.0444
11 C3 -2.1026 1.3472 -0.4823 C.3 1 UNK 0.0512
12 C4 1.6808 -0.9355 -0.9036 C.2 1 UNK 0.2268
13 C5 2.4408 0.1083 -0.2102 C.ar 1 UNK 0.0655
14 C6 2.8114 0.1329 1.0917 C.ar 1 UNK -0.0433
15 C7 -3.5527 1.4213 -0.0788 C.2 1 UNK 0.0588
16 C8 3.5405 1.3207 1.3874 C.ar 1 UNK -0.0540
17 C9 3.6795 2.1311 0.2823 C.ar 1 UNK -0.0236
18 H -1.7172 -0.4162 -1.5602 H 1 UNK 0.1491
19 H1 -0.9345 -2.2793 -1.1195 H 1 UNK 0.0509
20 H2 -1.0999 -3.1394 1.7413 H 1 UNK 0.0245
21 H3 -1.0311 -4.1980 0.3528 H 1 UNK 0.0245
22 H4 -2.4117 -3.1530 0.5871 H 1 UNK 0.0245
23 H5 -1.9764 1.8799 -1.4017 H 1 UNK 0.0523
24 H6 -1.5266 1.7779 0.3099 H 1 UNK 0.0523
25 H7 2.5952 -0.6080 1.7768 H 1 UNK 0.0630
26 H8 3.9199 1.5473 2.3200 H 1 UNK 0.0623
27 H9 4.1752 3.0362 0.2895 H 1 UNK 0.0693
@<TRIPOS>BOND
1 1 8 1
2 1 12 1
3 2 13 ar
4 2 17 ar
5 3 9 2
6 4 12 2
7 5 15 ar
8 6 15 ar
9 7 9 am
10 7 11 1
11 8 9 1
12 8 10 1
13 11 15 1
14 12 13 1
15 13 14 ar
16 14 16 ar
17 16 17 ar
18 7 18 1
19 8 19 1
20 10 20 1
21 10 21 1
22 10 22 1
23 11 23 1
24 11 24 1
25 14 25 1
26 16 26 1
27 17 27 1
@<TRIPOS>MOLECULE
FDBD01199
34 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.6350 -2.0085 0.3333 O.2 1 UNK -0.2057
2 N 0.3248 1.4319 0.0412 N.2 1 UNK 0.0258
3 N1 -0.2845 0.1800 0.2138 N.am 1 UNK 0.1360
4 N2 3.1629 -0.7792 -0.1850 N.pl3 1 UNK -0.3229
5 C 1.6810 1.2032 -0.1795 C.2 1 UNK 0.2762
6 C1 2.0050 -0.0945 -0.0789 C.2 1 UNK 0.2244
7 C2 0.7173 -0.7962 0.2137 C.2 1 UNK 0.4984
8 C3 -1.6773 -0.0370 0.0657 C.ar 1 UNK 0.2756
9 C4 2.6223 2.3307 -0.4419 C.3 1 UNK 0.0291
10 C5 -0.1217 2.5440 0.8744 C.3 1 UNK 0.2036
11 C6 4.3022 -0.5171 0.6985 C.3 1 UNK 0.0008
12 C7 3.2786 -1.9848 -1.0101 C.3 1 UNK 0.0008
13 C8 -2.2551 -1.2306 0.5097 C.ar 1 UNK 0.0157
14 C9 -2.4840 0.9409 -0.5247 C.ar 1 UNK 0.0157
15 C10 -3.6259 -1.4443 0.3645 C.ar 1 UNK -0.0553
16 C11 -3.8548 0.7271 -0.6698 C.ar 1 UNK -0.0553
17 C12 -4.4257 -0.4655 -0.2251 C.ar 1 UNK -0.0613
18 H 2.0776 3.2513 -0.4682 H 1 UNK 0.0339
19 H1 3.1092 2.1774 -1.3823 H 1 UNK 0.0339
20 H2 3.3552 2.3720 0.3366 H 1 UNK 0.0339
21 H3 -1.1907 2.5489 0.9197 H 1 UNK 0.1059
22 H4 0.2217 3.4657 0.4530 H 1 UNK 0.1059
23 H5 0.2766 2.4327 1.8612 H 1 UNK 0.1059
24 H6 4.1230 0.3789 1.2553 H 1 UNK 0.0428
25 H7 5.1893 -0.4009 0.1116 H 1 UNK 0.0428
26 H8 4.4262 -1.3379 1.3737 H 1 UNK 0.0428
27 H9 2.4028 -2.0877 -1.6161 H 1 UNK 0.0428
28 H10 3.3772 -2.8420 -0.3773 H 1 UNK 0.0428
29 H11 4.1403 -1.9050 -1.6394 H 1 UNK 0.0428
30 H12 -1.6651 -1.9560 0.9464 H 1 UNK 0.0685
31 H13 -2.0637 1.8239 -0.8542 H 1 UNK 0.0685
32 H14 -4.0483 -2.3266 0.6933 H 1 UNK 0.0620
33 H15 -4.4466 1.4512 -1.1062 H 1 UNK 0.0620
34 H16 -5.4399 -0.6236 -0.3324 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 7 2
2 2 3 2
3 2 5 1
4 2 10 1
5 3 7 am
6 3 8 1
7 4 6 1
8 4 11 1
9 4 12 1
10 5 6 2
11 5 9 1
12 6 7 1
13 8 13 ar
14 8 14 ar
15 13 15 ar
16 14 16 ar
17 15 17 ar
18 16 17 ar
19 9 18 1
20 9 19 1
21 9 20 1
22 10 21 1
23 10 22 1
24 10 23 1
25 11 24 1
26 11 25 1
27 11 26 1
28 12 27 1
29 12 28 1
30 12 29 1
31 13 30 1
32 14 31 1
33 15 32 1
34 16 33 1
35 17 34 1
@<TRIPOS>MOLECULE
FDBD01200
45 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.0121 -1.9815 -0.2722 O.2 1 UNK -0.2701
2 O1 1.0791 1.7927 0.1633 O.3 1 UNK -0.4943
3 N -4.1651 0.1012 0.2646 N.4 1 UNK 0.2413
4 N1 -0.4737 -0.0482 0.9249 N.am 1 UNK -0.3059
5 N2 5.1764 -1.7978 -0.2209 N.ar 1 UNK -0.1548
6 N3 5.7123 0.4442 -0.2607 N.ar 1 UNK -0.1547
7 N4 6.0971 -0.8339 -0.3004 N.ar 1 UNK -0.1956
8 C -2.7226 0.2569 0.0310 C.3 1 UNK -0.0045
9 C1 -2.5628 1.7738 -0.0924 C.3 1 UNK -0.0034
10 C2 -3.9281 2.2880 -0.5357 C.3 1 UNK -0.0074
11 C3 -4.8004 1.0494 -0.6539 C.3 1 UNK -0.0311
12 C4 -1.8632 -0.3125 1.1527 C.3 1 UNK 0.0548
13 C5 -4.6423 -1.2584 0.0425 C.3 1 UNK -0.0130
14 C6 -6.1224 -1.3636 0.2464 C.2 1 UNK -0.0465
15 C7 0.3546 -0.9174 0.2194 C.2 1 UNK 0.2479
16 C8 1.7781 -0.5117 0.0923 C.ar 1 UNK 0.0804
17 C9 -6.9835 -1.7410 -0.7055 C.2 1 UNK -0.0977
18 C10 2.0826 0.8626 0.0702 C.ar 1 UNK 0.1344
19 C11 2.7097 -1.5460 0.0037 C.ar 1 UNK -0.0168
20 C12 4.0372 -1.0942 -0.1150 C.ar 1 UNK 0.1135
21 C13 3.3999 1.3422 -0.0472 C.ar 1 UNK 0.0101
22 C14 4.3790 0.3355 -0.1400 C.ar 1 UNK 0.1160
23 C15 1.4702 3.1597 0.1333 C.3 1 UNK 0.0788
24 H -4.3946 0.2878 1.2408 H 1 UNK 0.2040
25 H1 -0.0877 0.7839 1.2826 H 1 UNK 0.1492
26 H2 7.0505 -1.0633 -0.3875 H 1 UNK 0.2125
27 H3 -2.3915 -0.2842 -0.8307 H 1 UNK 0.0867
28 H4 -1.8172 2.0140 -0.8213 H 1 UNK 0.0322
29 H5 -2.2495 2.2180 0.8292 H 1 UNK 0.0322
30 H6 -3.8532 2.7858 -1.4799 H 1 UNK 0.0319
31 H7 -4.3323 2.9976 0.1557 H 1 UNK 0.0319
32 H8 -5.8059 1.2586 -0.3539 H 1 UNK 0.0815
33 H9 -4.8695 0.6798 -1.6557 H 1 UNK 0.0815
34 H10 -2.1565 0.1355 2.0791 H 1 UNK 0.0518
35 H11 -2.0060 -1.3724 1.1847 H 1 UNK 0.0518
36 H12 -4.1497 -1.9156 0.7283 H 1 UNK 0.0861
37 H13 -4.4239 -1.5285 -0.9695 H 1 UNK 0.0861
38 H14 -6.5010 -1.1308 1.1778 H 1 UNK 0.0619
39 H15 -6.6382 -1.9808 -1.6480 H 1 UNK 0.0534
40 H16 -7.9930 -1.7923 -0.4972 H 1 UNK 0.0534
41 H17 2.4508 -2.5448 0.0233 H 1 UNK 0.0649
42 H18 3.6292 2.3483 -0.0639 H 1 UNK 0.0677
43 H19 0.6025 3.7807 0.2131 H 1 UNK 0.0660
44 H20 1.9734 3.3666 -0.7881 H 1 UNK 0.0660
45 H21 2.1290 3.3603 0.9523 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 15 2
2 2 18 1
3 2 23 1
4 3 8 1
5 3 11 1
6 3 13 1
7 4 12 1
8 4 15 am
9 5 7 ar
10 5 20 ar
11 6 7 ar
12 6 22 ar
13 8 9 1
14 8 12 1
15 9 10 1
16 10 11 1
17 13 14 1
18 14 17 2
19 15 16 1
20 16 18 ar
21 16 19 ar
22 18 21 ar
23 19 20 ar
24 20 22 ar
25 21 22 ar
26 3 24 1
27 4 25 1
28 7 26 1
29 8 27 1
30 9 28 1
31 9 29 1
32 10 30 1
33 10 31 1
34 11 32 1
35 11 33 1
36 12 34 1
37 12 35 1
38 13 36 1
39 13 37 1
40 14 38 1
41 17 39 1
42 17 40 1
43 19 41 1
44 21 42 1
45 23 43 1
46 23 44 1
47 23 45 1
@<TRIPOS>MOLECULE
FDBD01201
51 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.2644 -2.9384 0.2748 O.3 1 UNK -0.3904
2 O1 -3.2456 2.5514 -0.4591 O.3 1 UNK -0.3527
3 N -1.3952 1.0413 -0.8573 N.4 1 UNK 0.2631
4 N1 1.7558 1.6435 0.0952 N.pl3 1 UNK -0.3234
5 C 0.8623 -0.5839 -0.0099 C.3 1 UNK 0.0525
6 C1 -1.4633 -1.2802 0.0583 C.3 1 UNK 0.0325
7 C2 -1.1502 -0.3883 -1.1870 C.3 1 UNK -0.0115
8 C3 -0.7847 1.3580 0.4755 C.3 1 UNK 0.0021
9 C4 -2.4150 -0.4686 0.9854 C.3 1 UNK -0.0152
10 C5 0.6608 0.8233 0.6392 C.3 1 UNK 0.0782
11 C6 -0.0627 -1.6084 0.6707 C.3 1 UNK 0.0751
12 C7 0.3312 -0.5682 -1.4468 C.3 1 UNK 0.0048
13 C8 -1.6503 0.7176 1.5970 C.3 1 UNK -0.0039
14 C9 -3.5436 0.1984 0.1482 C.3 1 UNK 0.0315
15 C10 -2.8746 1.2190 -0.8245 C.3 1 UNK 0.0858
16 C11 2.3547 -0.6203 -0.0123 C.ar 1 UNK -0.0156
17 C12 2.8209 0.7158 -0.0057 C.ar 1 UNK 0.0338
18 C13 -4.4193 -0.8196 -0.5832 C.3 1 UNK -0.0452
19 C14 3.2259 -1.6925 -0.0851 C.ar 1 UNK -0.0561
20 C15 2.0097 2.9970 0.5369 C.3 1 UNK 0.0012
21 C16 4.1809 0.9753 -0.0898 C.ar 1 UNK -0.0404
22 C17 -5.1221 -1.7432 0.3917 C.3 1 UNK -0.0647
23 C18 4.5936 -1.4250 -0.1531 C.ar 1 UNK -0.0614
24 C19 5.0666 -0.1041 -0.1592 C.ar 1 UNK -0.0600
25 H 1.1311 -3.1797 0.6373 H 1 UNK 0.2098
26 H1 -2.8274 3.1816 -1.0665 H 1 UNK 0.2154
27 H2 -0.9762 1.6692 -1.5433 H 1 UNK 0.2068
28 H3 -1.9698 -2.2015 -0.1409 H 1 UNK 0.0384
29 H4 -1.7575 -0.6576 -2.0258 H 1 UNK 0.0856
30 H5 -0.7503 2.4253 0.5435 H 1 UNK 0.0871
31 H6 -2.7972 -1.1461 1.7202 H 1 UNK 0.0314
32 H7 0.7327 0.8214 1.7068 H 1 UNK 0.0565
33 H8 0.0000 -1.5535 1.7374 H 1 UNK 0.0607
34 H9 0.5351 -1.4879 -1.9541 H 1 UNK 0.0330
35 H10 0.7687 0.1773 -2.0774 H 1 UNK 0.0330
36 H11 -2.3428 1.4388 1.9782 H 1 UNK 0.0323
37 H12 -1.0296 0.3852 2.4027 H 1 UNK 0.0323
38 H13 -4.2187 0.7098 0.8022 H 1 UNK 0.0384
39 H14 -3.2277 1.0356 -1.8178 H 1 UNK 0.1187
40 H15 -3.8041 -1.4039 -1.2351 H 1 UNK 0.0268
41 H16 -5.1624 -0.2876 -1.1397 H 1 UNK 0.0268
42 H17 2.8741 -2.6627 -0.0890 H 1 UNK 0.0621
43 H18 1.0915 3.5461 0.5498 H 1 UNK 0.0428
44 H19 2.6976 3.4680 -0.1339 H 1 UNK 0.0428
45 H20 2.4279 2.9783 1.5216 H 1 UNK 0.0428
46 H21 4.5319 1.9457 -0.1009 H 1 UNK 0.0636
47 H22 -4.3937 -2.2847 0.9583 H 1 UNK 0.0230
48 H23 -5.7370 -2.4317 -0.1493 H 1 UNK 0.0230
49 H24 -5.7318 -1.1652 1.0543 H 1 UNK 0.0230
50 H25 5.2648 -2.2075 -0.1994 H 1 UNK 0.0618
51 H26 6.0817 0.0730 -0.2157 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 11 1
2 2 15 1
3 3 7 1
4 3 8 1
5 3 15 1
6 4 10 1
7 4 17 1
8 4 20 1
9 5 10 1
10 5 11 1
11 5 12 1
12 5 16 1
13 6 7 1
14 6 9 1
15 6 11 1
16 7 12 1
17 8 10 1
18 8 13 1
19 9 13 1
20 9 14 1
21 14 15 1
22 14 18 1
23 16 17 ar
24 16 19 ar
25 17 21 ar
26 18 22 1
27 19 23 ar
28 21 24 ar
29 23 24 ar
30 1 25 1
31 2 26 1
32 3 27 1
33 6 28 1
34 7 29 1
35 8 30 1
36 9 31 1
37 10 32 1
38 11 33 1
39 12 34 1
40 12 35 1
41 13 36 1
42 13 37 1
43 14 38 1
44 15 39 1
45 18 40 1
46 18 41 1
47 19 42 1
48 20 43 1
49 20 44 1
50 20 45 1
51 21 46 1
52 22 47 1
53 22 48 1
54 22 49 1
55 23 50 1
56 24 51 1
@<TRIPOS>MOLECULE
FDBD01202
23 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.1581 0.6365 -0.1109 O.2 1 UNK -0.2127
2 N -2.0379 1.5130 -0.2621 N.am 1 UNK -0.1490
3 N1 -3.2109 -1.9107 0.3403 N.pl3 1 UNK -0.3501
4 N2 4.1438 -0.1678 0.0154 N.ar 1 UNK -0.2632
5 C -0.1146 0.1559 -0.0186 C.2 1 UNK 0.0471
6 C1 1.3570 0.0439 -0.0064 C.ar 1 UNK -0.0093
7 C2 -0.9978 -0.9820 0.1793 C.2 1 UNK -0.0177
8 C3 -0.6758 1.3575 -0.2333 C.2 1 UNK 0.1737
9 C4 -2.3379 -0.8794 0.1591 C.2 1 UNK 0.1411
10 C5 -2.9390 0.4783 -0.0809 C.2 1 UNK 0.4271
11 C6 1.9703 -1.1336 -0.4185 C.ar 1 UNK -0.0357
12 C7 2.1348 1.1158 0.4167 C.ar 1 UNK -0.0357
13 C8 3.3546 -1.1882 -0.3891 C.ar 1 UNK 0.0281
14 C9 3.5115 0.9607 0.4089 C.ar 1 UNK 0.0281
15 H -2.3968 2.4158 -0.4214 H 1 UNK 0.4469
16 H1 -2.8713 -2.8207 0.5011 H 1 UNK 0.1426
17 H2 -4.1810 -1.7455 0.3104 H 1 UNK 0.1426
18 H3 -0.5769 -1.9100 0.3426 H 1 UNK 0.0647
19 H4 -0.0697 2.1799 -0.3795 H 1 UNK 0.1376
20 H5 1.4123 -1.9415 -0.7363 H 1 UNK 0.0639
21 H6 1.7004 1.9991 0.7268 H 1 UNK 0.0639
22 H7 3.8113 -2.0617 -0.6948 H 1 UNK 0.0830
23 H8 4.0901 1.7555 0.7228 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 10 2
2 2 8 1
3 2 10 am
4 3 9 1
5 4 13 ar
6 4 14 ar
7 5 6 1
8 5 7 1
9 5 8 2
10 6 11 ar
11 6 12 ar
12 7 9 2
13 9 10 1
14 11 13 ar
15 12 14 ar
16 2 15 1
17 3 16 1
18 3 17 1
19 7 18 1
20 8 19 1
21 11 20 1
22 12 21 1
23 13 22 1
24 14 23 1
@<TRIPOS>MOLECULE
FDBD01203
29 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.3765 0.6456 0.3982 O.3 1 UNK -0.4950
2 O1 0.4351 -1.5774 1.8889 O.3 1 UNK -0.5059
3 O2 -1.1022 -2.1355 -1.0958 O.2 1 UNK -0.2865
4 C 0.5001 -0.5950 -0.2983 C.ar 1 UNK 0.0638
5 C1 -0.8849 -1.0328 -0.5703 C.2 1 UNK 0.1966
6 C2 -2.0163 -0.1803 -0.2427 C.ar 1 UNK 0.0224
7 C3 1.0953 -0.8876 0.9164 C.ar 1 UNK 0.1311
8 C4 1.1743 0.1031 -1.2858 C.ar 1 UNK -0.0439
9 C5 3.0992 0.2357 0.1679 C.ar 1 UNK 0.1236
10 C6 2.4051 -0.4689 1.1515 C.ar 1 UNK 0.0222
11 C7 2.4837 0.5217 -1.0507 C.ar 1 UNK -0.0190
12 C8 -1.8030 1.0652 0.3484 C.ar 1 UNK -0.0509
13 C9 -3.3149 -0.6073 -0.5199 C.ar 1 UNK -0.0509
14 C10 -2.8882 1.8833 0.6624 C.ar 1 UNK -0.0611
15 C11 -4.4001 0.2110 -0.2058 C.ar 1 UNK -0.0611
16 C12 -4.1867 1.4562 0.3853 C.ar 1 UNK -0.0617
17 C13 5.0271 1.3629 -0.6497 C.3 1 UNK 0.0788
18 H -0.4450 -1.8646 1.7443 H 1 UNK 0.2922
19 H1 0.7133 0.3113 -2.1853 H 1 UNK 0.0627
20 H2 2.8605 -0.6805 2.0531 H 1 UNK 0.0691
21 H3 2.9973 1.0431 -1.7783 H 1 UNK 0.0654
22 H4 -0.8422 1.3813 0.5534 H 1 UNK 0.0625
23 H5 -3.4729 -1.5286 -0.9573 H 1 UNK 0.0625
24 H6 -2.7303 2.8046 1.0998 H 1 UNK 0.0618
25 H7 -5.3609 -0.1050 -0.4108 H 1 UNK 0.0618
26 H8 -4.9896 2.0615 0.6176 H 1 UNK 0.0618
27 H9 6.0178 1.6242 -0.3414 H 1 UNK 0.0660
28 H10 4.4752 2.2531 -0.8686 H 1 UNK 0.0660
29 H11 5.0761 0.7493 -1.5249 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 9 1
2 1 17 1
3 2 7 1
4 3 5 2
5 4 5 1
6 4 7 ar
7 4 8 ar
8 5 6 1
9 6 12 ar
10 6 13 ar
11 7 10 ar
12 8 11 ar
13 9 10 ar
14 9 11 ar
15 12 14 ar
16 13 15 ar
17 14 16 ar
18 15 16 ar
19 2 18 1
20 8 19 1
21 10 20 1
22 11 21 1
23 12 22 1
24 13 23 1
25 14 24 1
26 15 25 1
27 16 26 1
28 17 27 1
29 17 28 1
30 17 29 1
@<TRIPOS>MOLECULE
FDBD01204
55 57 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N 5.2313 -1.2935 -0.5008 N.pl3 1 UNK -0.3260
2 N1 6.7273 1.2676 -0.3384 N.4 1 UNK 0.2349
3 C 4.1641 -1.1646 0.4811 C.3 1 UNK 0.0315
4 C1 2.7681 -1.1591 -0.1976 C.3 1 UNK -0.0085
5 C2 4.3556 0.1789 1.2299 C.3 1 UNK -0.0085
6 C3 2.3504 0.2984 -0.0992 C.ar 1 UNK -0.0424
7 C4 3.2259 1.0359 0.6864 C.ar 1 UNK -0.0424
8 C5 4.9959 -0.9021 -1.8822 C.3 1 UNK 0.0173
9 C6 5.0375 0.6322 -2.0135 C.3 1 UNK 0.0032
10 C7 6.4275 -1.8146 -0.1383 C.ar 1 UNK 0.0299
11 C8 1.2407 0.8955 -0.6994 C.ar 1 UNK -0.0583
12 C9 3.0292 2.4005 0.9032 C.ar 1 UNK -0.0583
13 C10 6.4754 1.1315 -1.7801 C.3 1 UNK -0.0305
14 C11 1.0390 2.2639 -0.4909 C.ar 1 UNK -0.0615
15 C12 1.9229 3.0076 0.3000 C.ar 1 UNK -0.0615
16 C13 7.4596 -1.9371 -1.0741 C.ar 1 UNK -0.0407
17 C14 6.6482 -2.2325 1.1781 C.ar 1 UNK -0.0407
18 C15 8.1647 1.0763 -0.0928 C.3 1 UNK -0.0348
19 C16 6.3063 2.6099 0.0934 C.3 1 UNK -0.0348
20 C17 8.7054 -2.4429 -0.6947 C.ar 1 UNK -0.0600
21 C18 7.8897 -2.7463 1.5610 C.ar 1 UNK -0.0600
22 C19 8.3839 0.4939 1.3159 C.3 1 UNK -0.0245
23 C20 6.1989 2.6748 1.6289 C.3 1 UNK -0.0245
24 C21 8.9223 -2.8451 0.6254 C.ar 1 UNK -0.0616
25 H 6.2014 0.5700 0.1881 H 1 UNK 0.2033
26 H1 4.2097 -1.9978 1.1509 H 1 UNK 0.0506
27 H2 2.0827 -1.7924 0.3259 H 1 UNK 0.0331
28 H3 2.7844 -1.5277 -1.2020 H 1 UNK 0.0331
29 H4 5.3084 0.6115 1.0064 H 1 UNK 0.0331
30 H5 4.3323 0.0756 2.2946 H 1 UNK 0.0331
31 H6 4.0353 -1.2576 -2.1917 H 1 UNK 0.0466
32 H7 5.7587 -1.3268 -2.5008 H 1 UNK 0.0466
33 H8 4.3861 1.0697 -1.2861 H 1 UNK 0.0332
34 H9 4.7184 0.9137 -2.9952 H 1 UNK 0.0332
35 H10 0.5889 0.3442 -1.2793 H 1 UNK 0.0620
36 H11 3.6801 2.9449 1.4906 H 1 UNK 0.0620
37 H12 7.1672 0.4296 -2.1969 H 1 UNK 0.0815
38 H13 6.5997 2.0838 -2.2519 H 1 UNK 0.0815
39 H14 0.2281 2.7313 -0.9257 H 1 UNK 0.0618
40 H15 1.7561 4.0164 0.4397 H 1 UNK 0.0618
41 H16 7.2996 -1.6515 -2.0528 H 1 UNK 0.0636
42 H17 5.8878 -2.1607 1.8722 H 1 UNK 0.0636
43 H18 8.6659 2.0186 -0.1689 H 1 UNK 0.0812
44 H19 8.5585 0.3969 -0.8196 H 1 UNK 0.0812
45 H20 5.3523 2.8347 -0.3360 H 1 UNK 0.0812
46 H21 7.0351 3.3223 -0.2326 H 1 UNK 0.0812
47 H22 9.4649 -2.5194 -1.3892 H 1 UNK 0.0618
48 H23 8.0438 -3.0526 2.5344 H 1 UNK 0.0618
49 H24 7.9916 1.1701 2.0464 H 1 UNK 0.0281
50 H25 9.4312 0.3543 1.4851 H 1 UNK 0.0281
51 H26 7.8813 -0.4474 1.3949 H 1 UNK 0.0281
52 H27 5.4720 1.9656 1.9659 H 1 UNK 0.0281
53 H28 5.9006 3.6590 1.9243 H 1 UNK 0.0281
54 H29 7.1495 2.4449 2.0630 H 1 UNK 0.0281
55 H30 9.8433 -3.2144 0.9088 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 1
2 8 1 1
3 1 10 1
4 13 2 1
5 2 18 1
6 2 19 1
7 3 4 1
8 3 5 1
9 4 6 1
10 5 7 1
11 7 6 ar
12 6 11 ar
13 7 12 ar
14 9 8 1
15 9 13 1
16 10 16 ar
17 10 17 ar
18 11 14 ar
19 12 15 ar
20 14 15 ar
21 16 20 ar
22 17 21 ar
23 18 22 1
24 19 23 1
25 20 24 ar
26 21 24 ar
27 2 25 1
28 3 26 1
29 4 27 1
30 4 28 1
31 5 29 1
32 5 30 1
33 8 31 1
34 8 32 1
35 9 33 1
36 9 34 1
37 11 35 1
38 12 36 1
39 13 37 1
40 13 38 1
41 14 39 1
42 15 40 1
43 16 41 1
44 17 42 1
45 18 43 1
46 18 44 1
47 19 45 1
48 19 46 1
49 20 47 1
50 21 48 1
51 22 49 1
52 22 50 1
53 22 51 1
54 23 52 1
55 23 53 1
56 23 54 1
57 24 55 1
@<TRIPOS>MOLECULE
FDBD01205
65 68 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -6.0540 -4.1235 2.0313 F 1 UNK -0.2055
2 F1 -5.4568 4.7230 -0.9762 F 1 UNK -0.2055
3 N -1.5335 -0.1944 -0.0865 N.4 1 UNK 0.2462
4 N1 1.3199 -0.0809 -0.1540 N.pl3 1 UNK -0.2894
5 N2 3.3682 -1.1974 -0.2380 N.ar 1 UNK -0.1809
6 N3 3.2655 1.1601 0.1975 N.ar 1 UNK -0.1809
7 N4 5.3892 0.0463 0.1178 N.ar 1 UNK -0.1810
8 N5 5.4580 -2.2581 -0.3108 N.pl3 1 UNK -0.3098
9 N6 5.2574 2.3490 0.5401 N.pl3 1 UNK -0.3098
10 C -0.7503 -1.3943 -0.4067 C.3 1 UNK -0.0148
11 C1 -0.8490 0.9996 -0.5971 C.3 1 UNK -0.0148
12 C2 -2.8792 -0.2949 -0.6503 C.3 1 UNK 0.0310
13 C3 0.6415 -1.3264 0.2262 C.3 1 UNK 0.0552
14 C4 0.5402 1.1472 0.0284 C.3 1 UNK 0.0552
15 C5 -3.7345 -1.3256 0.0718 C.ar 1 UNK 0.0050
16 C6 -3.5736 1.0562 -0.7380 C.ar 1 UNK 0.0050
17 C7 2.7155 -0.0374 -0.0605 C.ar 1 UNK 0.2240
18 C8 -4.7332 -2.0111 -0.6198 C.ar 1 UNK -0.0502
19 C9 -4.3440 1.5153 0.3305 C.ar 1 UNK -0.0502
20 C10 -3.5192 -1.5852 1.4252 C.ar 1 UNK -0.0502
21 C11 -3.4395 1.8358 -1.8868 C.ar 1 UNK -0.0502
22 C12 -5.5167 -2.9563 0.0421 C.ar 1 UNK -0.0260
23 C13 -4.9801 2.7540 0.2500 C.ar 1 UNK -0.0260
24 C14 -4.3028 -2.5305 2.0872 C.ar 1 UNK -0.0260
25 C15 -4.0756 3.0745 -1.9674 C.ar 1 UNK -0.0260
26 C16 -5.3016 -3.2159 1.3957 C.ar 1 UNK 0.1234
27 C17 -4.8459 3.5335 -0.8989 C.ar 1 UNK 0.1234
28 C18 4.7018 -1.0792 -0.1349 C.ar 1 UNK 0.2213
29 C19 4.6057 1.1257 0.2723 C.ar 1 UNK 0.2213
30 C20 4.8619 -3.5280 -0.5859 C.3 1 UNK 0.0299
31 C21 4.5524 3.5785 0.7267 C.3 1 UNK 0.0299
32 C22 5.9435 -4.5527 -0.7081 C.2 1 UNK -0.0742
33 C23 5.5426 4.6682 0.9852 C.2 1 UNK -0.0742
34 C24 6.1601 -5.2824 -1.8084 C.2 1 UNK -0.1012
35 C25 5.5659 5.4070 2.1004 C.2 1 UNK -0.1012
36 H -1.6183 -0.1171 0.9270 H 1 UNK 0.2044
37 H1 6.4385 -2.2034 -0.2410 H 1 UNK 0.1492
38 H2 6.2400 2.3557 0.6010 H 1 UNK 0.1492
39 H3 -0.6481 -1.4722 -1.4690 H 1 UNK 0.0830
40 H4 -1.2612 -2.2491 -0.0153 H 1 UNK 0.0830
41 H5 -1.4325 1.8649 -0.3610 H 1 UNK 0.0830
42 H6 -0.7363 0.9002 -1.6565 H 1 UNK 0.0830
43 H7 -2.7562 -0.6443 -1.6541 H 1 UNK 0.0958
44 H8 0.5461 -1.3643 1.2913 H 1 UNK 0.0517
45 H9 1.2207 -2.1559 -0.1223 H 1 UNK 0.0517
46 H10 1.0522 1.9618 -0.4397 H 1 UNK 0.0517
47 H11 0.4293 1.3337 1.0762 H 1 UNK 0.0517
48 H12 -4.8924 -1.8189 -1.6212 H 1 UNK 0.0623
49 H13 -4.4433 0.9385 1.1805 H 1 UNK 0.0623
50 H14 -2.7803 -1.0780 1.9368 H 1 UNK 0.0623
51 H15 -2.8696 1.4961 -2.6772 H 1 UNK 0.0623
52 H16 -6.2555 -3.4636 -0.4696 H 1 UNK 0.0646
53 H17 -5.5500 3.0938 1.0404 H 1 UNK 0.0646
54 H18 -4.1435 -2.7227 3.0886 H 1 UNK 0.0646
55 H19 -3.9764 3.6513 -2.8174 H 1 UNK 0.0646
56 H20 4.3112 -3.4757 -1.5018 H 1 UNK 0.0506
57 H21 4.1958 -3.7960 0.2074 H 1 UNK 0.0506
58 H22 3.8895 3.4896 1.5619 H 1 UNK 0.0506
59 H23 3.9818 3.8065 -0.1493 H 1 UNK 0.0506
60 H24 6.5601 -4.7065 0.1050 H 1 UNK 0.0582
61 H25 6.2507 4.8622 0.2599 H 1 UNK 0.0582
62 H26 5.5616 -5.1534 -2.6392 H 1 UNK 0.0532
63 H27 6.9256 -5.9742 -1.8263 H 1 UNK 0.0532
64 H28 4.8719 5.2388 2.8454 H 1 UNK 0.0532
65 H29 6.2779 6.1451 2.2156 H 1 UNK 0.0532
@<TRIPOS>BOND
1 1 26 1
2 2 27 1
3 3 10 1
4 3 11 1
5 3 12 1
6 4 13 1
7 4 14 1
8 4 17 1
9 5 17 ar
10 5 28 ar
11 6 17 ar
12 6 29 ar
13 7 28 ar
14 7 29 ar
15 8 28 1
16 8 30 1
17 9 29 1
18 9 31 1
19 10 13 1
20 11 14 1
21 12 15 1
22 12 16 1
23 15 18 ar
24 15 20 ar
25 16 19 ar
26 16 21 ar
27 18 22 ar
28 19 23 ar
29 20 24 ar
30 21 25 ar
31 22 26 ar
32 23 27 ar
33 24 26 ar
34 25 27 ar
35 30 32 1
36 31 33 1
37 32 34 2
38 33 35 2
39 3 36 1
40 8 37 1
41 9 38 1
42 10 39 1
43 10 40 1
44 11 41 1
45 11 42 1
46 12 43 1
47 13 44 1
48 13 45 1
49 14 46 1
50 14 47 1
51 18 48 1
52 19 49 1
53 20 50 1
54 21 51 1
55 22 52 1
56 23 53 1
57 24 54 1
58 25 55 1
59 30 56 1
60 30 57 1
61 31 58 1
62 31 59 1
63 32 60 1
64 33 61 1
65 34 62 1
66 34 63 1
67 35 64 1
68 35 65 1
@<TRIPOS>MOLECULE
FDBD01206
54 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.0356 1.1007 1.0505 O.3 1 UNK -0.3877
2 C 1.6354 0.6219 0.6855 C.3 1 UNK 0.0001
3 C1 0.9499 -0.6847 0.2284 C.3 1 UNK -0.0298
4 C2 -0.5367 -0.7368 0.5949 C.3 1 UNK -0.0340
5 C3 -1.2670 0.4598 -0.0848 C.3 1 UNK -0.0314
6 C4 3.1147 0.3225 0.2896 C.3 1 UNK 0.0751
7 C5 0.9429 1.7915 -0.0340 C.3 1 UNK -0.0445
8 C6 1.8712 -1.7764 0.7623 C.3 1 UNK -0.0467
9 C7 -0.5746 1.8107 0.2245 C.3 1 UNK -0.0488
10 C8 3.2852 -1.1735 0.6654 C.3 1 UNK -0.0229
11 C9 -2.7809 0.4675 0.2806 C.3 1 UNK -0.0168
12 C10 -1.1880 -2.0604 0.1687 C.3 1 UNK -0.0460
13 C11 1.5504 0.8633 2.2213 C.3 1 UNK -0.0567
14 C12 -2.6644 -2.0887 0.5526 C.3 1 UNK -0.0312
15 C13 -3.4081 -0.8944 0.0140 C.2 1 UNK -0.0701
16 C14 3.4663 0.5467 -1.1864 C.3 1 UNK -0.0055
17 C15 -3.5205 1.6101 -0.4519 C.3 1 UNK -0.0460
18 C16 -5.0323 1.4183 -0.4409 C.3 1 UNK -0.0491
19 C17 -4.5742 -1.0426 -0.6392 C.2 1 UNK -0.0845
20 C18 -5.4145 0.1028 -1.1118 C.3 1 UNK -0.0345
21 C19 4.8808 0.1530 -1.4650 C.2 1 UNK -0.0884
22 C20 5.2289 -0.8115 -2.3241 C.2 1 UNK -0.1025
23 H 3.8495 0.9888 1.9959 H 1 UNK 0.2102
24 H1 0.8571 -0.7996 -0.8314 H 1 UNK 0.0310
25 H2 -0.6232 -0.6699 1.6593 H 1 UNK 0.0307
26 H3 -1.1984 0.3273 -1.1443 H 1 UNK 0.0309
27 H4 1.1129 1.6989 -1.0864 H 1 UNK 0.0272
28 H5 1.3543 2.7032 0.3459 H 1 UNK 0.0272
29 H6 1.7957 -2.6603 0.1641 H 1 UNK 0.0269
30 H7 1.6210 -2.0655 1.7617 H 1 UNK 0.0269
31 H8 -0.7405 2.0492 1.2543 H 1 UNK 0.0268
32 H9 -0.9984 2.5413 -0.4324 H 1 UNK 0.0268
33 H10 3.7876 -1.2613 1.6061 H 1 UNK 0.0293
34 H11 3.8705 -1.6876 -0.0681 H 1 UNK 0.0293
35 H12 -2.8779 0.6574 1.3291 H 1 UNK 0.0348
36 H13 -0.6844 -2.8707 0.6532 H 1 UNK 0.0271
37 H14 -1.1092 -2.1537 -0.8943 H 1 UNK 0.0271
38 H15 2.0288 0.0565 2.7362 H 1 UNK 0.0236
39 H16 0.5236 0.9167 2.5177 H 1 UNK 0.0236
40 H17 2.0404 1.7826 2.4655 H 1 UNK 0.0236
41 H18 -2.7443 -2.0936 1.6196 H 1 UNK 0.0310
42 H19 -3.1003 -2.9693 0.1290 H 1 UNK 0.0310
43 H20 3.3380 1.5822 -1.4234 H 1 UNK 0.0335
44 H21 2.8192 -0.0579 -1.7869 H 1 UNK 0.0335
45 H22 -3.1848 1.6424 -1.4674 H 1 UNK 0.0271
46 H23 -3.3019 2.5238 0.0602 H 1 UNK 0.0271
47 H24 -5.4928 2.2279 -0.9677 H 1 UNK 0.0268
48 H25 -5.3686 1.3966 0.5746 H 1 UNK 0.0268
49 H26 -4.9091 -2.0008 -0.8254 H 1 UNK 0.0572
50 H27 -5.2900 0.2073 -2.1694 H 1 UNK 0.0307
51 H28 -6.4314 -0.1108 -0.8566 H 1 UNK 0.0307
52 H29 5.6323 0.6541 -0.9659 H 1 UNK 0.0567
53 H30 4.5010 -1.3313 -2.8389 H 1 UNK 0.0532
54 H31 6.2253 -1.0358 -2.4720 H 1 UNK 0.0532
@<TRIPOS>BOND
1 1 6 1
2 2 3 1
3 2 6 1
4 2 7 1
5 2 13 1
6 3 4 1
7 3 8 1
8 4 5 1
9 4 12 1
10 5 9 1
11 5 11 1
12 6 10 1
13 6 16 1
14 7 9 1
15 8 10 1
16 11 15 1
17 11 17 1
18 12 14 1
19 14 15 1
20 15 19 2
21 16 21 1
22 17 18 1
23 18 20 1
24 19 20 1
25 21 22 2
26 1 23 1
27 3 24 1
28 4 25 1
29 5 26 1
30 7 27 1
31 7 28 1
32 8 29 1
33 8 30 1
34 9 31 1
35 9 32 1
36 10 33 1
37 10 34 1
38 11 35 1
39 12 36 1
40 12 37 1
41 13 38 1
42 13 39 1
43 13 40 1
44 14 41 1
45 14 42 1
46 16 43 1
47 16 44 1
48 17 45 1
49 17 46 1
50 18 47 1
51 18 48 1
52 19 49 1
53 20 50 1
54 20 51 1
55 21 52 1
56 22 53 1
57 22 54 1
@<TRIPOS>MOLECULE
FDBD01207
58 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.2505 -1.8431 0.2445 O.3 1 UNK -0.4603
2 O1 -1.0919 -3.8768 -0.8398 O.2 1 UNK -0.2512
3 N 2.9961 0.1862 -0.8795 N.4 1 UNK 0.2329
4 C -0.0640 0.2905 -0.2709 C.3 1 UNK 0.0626
5 C1 0.7046 0.9551 -1.4905 C.3 1 UNK 0.0071
6 C2 -0.5390 -1.1487 -0.7866 C.3 1 UNK 0.1165
7 C3 2.0301 0.3105 -1.9733 C.3 1 UNK -0.0230
8 C4 -1.2876 1.2090 0.0406 C.ar 1 UNK -0.0332
9 C5 0.8359 0.0498 0.9790 C.ar 1 UNK -0.0332
10 C6 -1.3909 -1.1708 -2.0758 C.3 1 UNK -0.0173
11 C7 2.6639 1.1620 -3.0777 C.3 1 UNK -0.0216
12 C8 -2.1674 0.7824 0.9878 C.ar 1 UNK -0.0576
13 C9 0.8911 1.0382 1.9152 C.ar 1 UNK -0.0576
14 C10 -1.3912 2.3741 -0.6557 C.ar 1 UNK -0.0576
15 C11 1.5078 -1.1331 1.0535 C.ar 1 UNK -0.0576
16 C12 -2.6712 -0.3535 -1.9287 C.3 1 UNK -0.0619
17 C13 3.3370 1.5049 -0.3489 C.3 1 UNK -0.0431
18 C14 4.1978 -0.5085 -1.3379 C.3 1 UNK -0.0431
19 C15 -3.2604 1.6029 1.2664 C.ar 1 UNK -0.0615
20 C16 1.6962 0.8229 3.0338 C.ar 1 UNK -0.0615
21 C17 -2.4843 3.1948 -0.3769 C.ar 1 UNK -0.0615
22 C18 2.3126 -1.3484 2.1722 C.ar 1 UNK -0.0615
23 C19 -1.6520 -3.1066 -0.0714 C.2 1 UNK 0.3042
24 C20 -3.4188 2.8090 0.5841 C.ar 1 UNK -0.0617
25 C21 2.4068 -0.3703 3.1624 C.ar 1 UNK -0.0617
26 C22 -2.9105 -3.4326 0.6744 C.3 1 UNK 0.0332
27 H 2.5718 -0.3625 -0.1317 H 1 UNK 0.2030
28 H1 0.9279 1.9634 -1.2107 H 1 UNK 0.0333
29 H2 0.0377 0.8306 -2.3179 H 1 UNK 0.0333
30 H3 0.3786 -1.6371 -1.0404 H 1 UNK 0.0746
31 H4 1.7897 -0.6641 -2.3439 H 1 UNK 0.0849
32 H5 -1.6516 -2.1840 -2.3003 H 1 UNK 0.0298
33 H6 -0.8104 -0.7371 -2.8631 H 1 UNK 0.0298
34 H7 2.8977 2.1317 -2.6906 H 1 UNK 0.0284
35 H8 1.9765 1.2592 -3.8919 H 1 UNK 0.0284
36 H9 3.5602 0.6899 -3.4220 H 1 UNK 0.0284
37 H10 -2.0309 -0.1138 1.4809 H 1 UNK 0.0621
38 H11 0.3570 1.9138 1.8009 H 1 UNK 0.0621
39 H12 -0.6881 2.6401 -1.3627 H 1 UNK 0.0621
40 H13 1.4244 -1.8436 0.3097 H 1 UNK 0.0621
41 H14 -3.2709 -0.7679 -1.1454 H 1 UNK 0.0231
42 H15 -3.2181 -0.3788 -2.8480 H 1 UNK 0.0231
43 H16 -2.4223 0.6593 -1.6895 H 1 UNK 0.0231
44 H17 3.7841 2.0954 -1.1211 H 1 UNK 0.0777
45 H18 4.0272 1.3958 0.4615 H 1 UNK 0.0777
46 H19 2.4493 1.9888 0.0014 H 1 UNK 0.0777
47 H20 4.6569 0.0539 -2.1239 H 1 UNK 0.0777
48 H21 3.9318 -1.4789 -1.7020 H 1 UNK 0.0777
49 H22 4.8843 -0.6090 -0.5233 H 1 UNK 0.0777
50 H23 -3.9519 1.3176 1.9774 H 1 UNK 0.0618
51 H24 1.7660 1.5465 3.7663 H 1 UNK 0.0618
52 H25 -2.6015 4.0873 -0.8816 H 1 UNK 0.0618
53 H26 2.8384 -2.2313 2.2674 H 1 UNK 0.0618
54 H27 -4.2275 3.4161 0.7903 H 1 UNK 0.0618
55 H28 3.0023 -0.5296 3.9901 H 1 UNK 0.0618
56 H29 -3.1949 -2.5955 1.2772 H 1 UNK 0.0342
57 H30 -2.7433 -4.2833 1.3015 H 1 UNK 0.0342
58 H31 -3.6918 -3.6517 -0.0230 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 6 1
2 1 23 1
3 2 23 2
4 3 7 1
5 3 17 1
6 3 18 1
7 4 5 1
8 4 6 1
9 4 8 1
10 4 9 1
11 5 7 1
12 6 10 1
13 7 11 1
14 8 12 ar
15 8 14 ar
16 9 13 ar
17 9 15 ar
18 10 16 1
19 12 19 ar
20 13 20 ar
21 14 21 ar
22 15 22 ar
23 19 24 ar
24 20 25 ar
25 21 24 ar
26 22 25 ar
27 23 26 1
28 3 27 1
29 5 28 1
30 5 29 1
31 6 30 1
32 7 31 1
33 10 32 1
34 10 33 1
35 11 34 1
36 11 35 1
37 11 36 1
38 12 37 1
39 13 38 1
40 14 39 1
41 15 40 1
42 16 41 1
43 16 42 1
44 16 43 1
45 17 44 1
46 17 45 1
47 17 46 1
48 18 47 1
49 18 48 1
50 18 49 1
51 19 50 1
52 20 51 1
53 21 52 1
54 22 53 1
55 24 54 1
56 25 55 1
57 26 56 1
58 26 57 1
59 26 58 1
@<TRIPOS>MOLECULE
FDBD01208
26 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.7476 2.5568 0.0106 O.2 1 UNK -0.2079
2 N -0.4496 0.1996 -0.1502 N.am 1 UNK 0.1339
3 N1 -1.3788 -0.8522 -0.0876 N.2 1 UNK 0.0238
4 C -2.6144 -0.2849 0.2095 C.2 1 UNK 0.2552
5 C1 0.9505 0.0131 -0.0389 C.ar 1 UNK 0.2755
6 C2 -1.1459 1.4035 -0.0022 C.2 1 UNK 0.4776
7 C3 -2.5643 1.0522 0.2622 C.2 1 UNK 0.1313
8 C4 -1.2670 -1.9401 -1.0536 C.3 1 UNK 0.2035
9 C5 -3.8420 -1.1100 0.3826 C.3 1 UNK 0.0271
10 C6 1.8282 1.0486 -0.3757 C.ar 1 UNK 0.0157
11 C7 1.4658 -1.2075 0.4090 C.ar 1 UNK 0.0157
12 C8 3.2065 0.8655 -0.2660 C.ar 1 UNK -0.0553
13 C9 2.8442 -1.3906 0.5189 C.ar 1 UNK -0.0553
14 C10 3.7145 -0.3540 0.1814 C.ar 1 UNK -0.0613
15 H -3.3454 1.7007 0.4472 H 1 UNK 0.0788
16 H1 -0.2423 -2.2354 -1.1412 H 1 UNK 0.1058
17 H2 -1.6257 -1.6097 -2.0060 H 1 UNK 0.1058
18 H3 -1.8511 -2.7730 -0.7219 H 1 UNK 0.1058
19 H4 -3.5910 -2.1462 0.2920 H 1 UNK 0.0338
20 H5 -4.5563 -0.8489 -0.3701 H 1 UNK 0.0338
21 H6 -4.2607 -0.9278 1.3503 H 1 UNK 0.0338
22 H7 1.4545 1.9518 -0.7067 H 1 UNK 0.0685
23 H8 0.8237 -1.9757 0.6592 H 1 UNK 0.0685
24 H9 3.8504 1.6323 -0.5158 H 1 UNK 0.0620
25 H10 3.2201 -2.2929 0.8499 H 1 UNK 0.0620
26 H11 4.7343 -0.4894 0.2628 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 2
2 2 3 2
3 2 5 1
4 2 6 am
5 3 4 1
6 3 8 1
7 4 7 2
8 4 9 1
9 5 10 ar
10 5 11 ar
11 6 7 1
12 10 12 ar
13 11 13 ar
14 12 14 ar
15 13 14 ar
16 7 15 1
17 8 16 1
18 8 17 1
19 8 18 1
20 9 19 1
21 9 20 1
22 9 21 1
23 10 22 1
24 11 23 1
25 12 24 1
26 13 25 1
27 14 26 1
@<TRIPOS>MOLECULE
FDBD01209
73 75 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -8.0136 -0.9758 0.2639 O.3 1 UNK -0.3914
2 O1 -5.0085 1.1099 -2.0222 O.3 1 UNK -0.3871
3 C 1.3134 -0.8998 -0.4527 C.3 1 UNK -0.0225
4 C1 2.6236 -0.0775 -0.5145 C.3 1 UNK -0.0325
5 C2 0.5239 -0.0454 0.5697 C.3 1 UNK -0.0139
6 C3 2.1423 1.3918 -0.5187 C.3 1 UNK -0.0489
7 C4 0.7133 1.3829 0.0551 C.3 1 UNK -0.0457
8 C5 1.4812 -2.3200 0.1243 C.3 1 UNK -0.0465
9 C6 3.5697 -0.3947 -1.6636 C.3 1 UNK -0.0405
10 C7 -0.8349 -0.6323 0.8405 C.2 1 UNK -0.0659
11 C8 0.6290 -0.9800 -1.8415 C.3 1 UNK -0.0588
12 C9 0.1237 -2.9572 0.4721 C.3 1 UNK -0.0488
13 C10 -0.7640 -2.0582 1.3480 C.3 1 UNK -0.0312
14 C11 4.8593 0.4522 -1.6272 C.3 1 UNK -0.0502
15 C12 3.9424 -1.8826 -1.6421 C.3 1 UNK -0.0621
16 C13 -1.9995 0.0083 0.6701 C.2 1 UNK -0.0620
17 C14 5.6959 0.3488 -0.3450 C.3 1 UNK -0.0526
18 C15 6.9216 1.2679 -0.3395 C.3 1 UNK -0.0507
19 C16 -3.2801 -0.5918 0.9502 C.2 1 UNK -0.0582
20 C17 7.7998 1.1113 0.9173 C.3 1 UNK -0.0467
21 C18 -4.4471 0.0494 0.7796 C.2 1 UNK -0.0399
22 C19 -5.7709 -0.6241 1.0420 C.3 1 UNK -0.0011
23 C20 -4.5352 1.4241 0.2914 C.2 1 UNK -0.0229
24 C21 8.2912 -0.3235 1.1154 C.3 1 UNK -0.0627
25 C22 7.0181 1.5620 2.1543 C.3 1 UNK -0.0627
26 C23 -6.7460 -0.4570 -0.1257 C.3 1 UNK 0.0619
27 C24 -5.5365 1.6622 -0.8154 C.3 1 UNK 0.0822
28 C25 -6.8931 1.0201 -0.5075 C.3 1 UNK 0.0037
29 C26 -3.8191 2.4288 0.8218 C.2 1 UNK -0.0928
30 H -7.9200 -1.9106 0.5054 H 1 UNK 0.2098
31 H1 -4.1498 1.5174 -2.2157 H 1 UNK 0.2102
32 H2 3.2467 -0.3225 0.3201 H 1 UNK 0.0309
33 H3 0.8592 -0.0353 1.5857 H 1 UNK 0.0351
34 H4 2.1378 1.7769 -1.5170 H 1 UNK 0.0268
35 H5 2.7900 2.0138 0.0631 H 1 UNK 0.0268
36 H6 0.6206 2.0892 0.8535 H 1 UNK 0.0271
37 H7 -0.0220 1.6572 -0.6723 H 1 UNK 0.0271
38 H8 2.0763 -2.2656 1.0119 H 1 UNK 0.0271
39 H9 1.9546 -2.9279 -0.6181 H 1 UNK 0.0271
40 H10 3.0492 -0.1524 -2.5665 H 1 UNK 0.0301
41 H11 0.5137 0.0064 -2.2398 H 1 UNK 0.0235
42 H12 -0.3326 -1.4381 -1.7393 H 1 UNK 0.0235
43 H13 1.2336 -1.5637 -2.5039 H 1 UNK 0.0235
44 H14 0.3027 -3.8723 0.9969 H 1 UNK 0.0268
45 H15 -0.3971 -3.1156 -0.4491 H 1 UNK 0.0268
46 H16 -1.7534 -2.4654 1.3637 H 1 UNK 0.0310
47 H17 -0.3310 -2.0316 2.3261 H 1 UNK 0.0310
48 H18 4.5813 1.4775 -1.7549 H 1 UNK 0.0268
49 H19 5.4801 0.0662 -2.4086 H 1 UNK 0.0268
50 H20 4.4614 -2.1072 -0.7337 H 1 UNK 0.0233
51 H21 4.5732 -2.1044 -2.4775 H 1 UNK 0.0233
52 H22 3.0526 -2.4740 -1.7001 H 1 UNK 0.0233
53 H23 -1.9787 0.9793 0.3211 H 1 UNK 0.0617
54 H24 6.0301 -0.6621 -0.2392 H 1 UNK 0.0265
55 H25 5.0687 0.6557 0.4657 H 1 UNK 0.0265
56 H26 6.5850 2.2821 -0.3936 H 1 UNK 0.0268
57 H27 7.5238 0.9956 -1.1810 H 1 UNK 0.0268
58 H28 -3.3007 -1.5628 1.2993 H 1 UNK 0.0620
59 H29 8.6632 1.7279 0.7786 H 1 UNK 0.0295
60 H30 -6.2076 -0.1954 1.9197 H 1 UNK 0.0338
61 H31 -5.5875 -1.6705 1.1697 H 1 UNK 0.0338
62 H32 7.4518 -0.9715 1.2578 H 1 UNK 0.0232
63 H33 8.9258 -0.3676 1.9758 H 1 UNK 0.0232
64 H34 8.8398 -0.6351 0.2512 H 1 UNK 0.0232
65 H35 6.1586 0.9372 2.2803 H 1 UNK 0.0232
66 H36 6.7054 2.5775 2.0282 H 1 UNK 0.0232
67 H37 7.6439 1.4863 3.0189 H 1 UNK 0.0232
68 H38 -6.3692 -0.9862 -0.9759 H 1 UNK 0.0597
69 H39 -5.6970 2.7157 -0.9120 H 1 UNK 0.0644
70 H40 -7.3489 1.5450 0.3059 H 1 UNK 0.0318
71 H41 -7.4982 1.0790 -1.3880 H 1 UNK 0.0318
72 H42 -3.1421 2.2374 1.5769 H 1 UNK 0.0538
73 H43 -3.9458 3.3923 0.4743 H 1 UNK 0.0538
@<TRIPOS>BOND
1 1 26 1
2 2 27 1
3 3 4 1
4 3 5 1
5 3 8 1
6 3 11 1
7 4 6 1
8 4 9 1
9 5 7 1
10 5 10 1
11 6 7 1
12 8 12 1
13 9 14 1
14 9 15 1
15 10 13 1
16 10 16 2
17 12 13 1
18 14 17 1
19 16 19 1
20 17 18 1
21 18 20 1
22 19 21 2
23 20 24 1
24 20 25 1
25 21 22 1
26 21 23 1
27 22 26 1
28 23 27 1
29 23 29 2
30 26 28 1
31 27 28 1
32 1 30 1
33 2 31 1
34 4 32 1
35 5 33 1
36 6 34 1
37 6 35 1
38 7 36 1
39 7 37 1
40 8 38 1
41 8 39 1
42 9 40 1
43 11 41 1
44 11 42 1
45 11 43 1
46 12 44 1
47 12 45 1
48 13 46 1
49 13 47 1
50 14 48 1
51 14 49 1
52 15 50 1
53 15 51 1
54 15 52 1
55 16 53 1
56 17 54 1
57 17 55 1
58 18 56 1
59 18 57 1
60 19 58 1
61 20 59 1
62 22 60 1
63 22 61 1
64 24 62 1
65 24 63 1
66 24 64 1
67 25 65 1
68 25 66 1
69 25 67 1
70 26 68 1
71 27 69 1
72 28 70 1
73 28 71 1
74 29 72 1
75 29 73 1
@<TRIPOS>MOLECULE
FDBD01210
31 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.3059 -1.0873 -2.0291 O.2 1 UNK -0.2744
2 O1 2.7577 2.6326 0.2464 O.2 1 UNK -0.2754
3 N 2.0107 0.7461 -0.8436 N.am 1 UNK -0.2557
4 C 0.3585 -0.7975 0.1922 C.3 1 UNK 0.0724
5 C1 1.0586 -0.3236 1.4858 C.3 1 UNK -0.0267
6 C2 0.2611 -2.3406 0.2263 C.3 1 UNK -0.0378
7 C3 -1.0617 -0.2206 0.0556 C.ar 1 UNK -0.0324
8 C4 1.3047 1.1772 1.4660 C.3 1 UNK 0.0256
9 C5 1.2685 -0.4253 -0.9899 C.2 1 UNK 0.2297
10 C6 2.1041 1.5898 0.2569 C.2 1 UNK 0.2193
11 C7 1.6275 -2.9715 0.3929 C.3 1 UNK -0.0640
12 C8 -1.3908 0.5452 -1.0579 C.ar 1 UNK -0.0576
13 C9 -2.0052 -0.4691 1.0470 C.ar 1 UNK -0.0576
14 C10 -2.6780 1.0683 -1.1813 C.ar 1 UNK -0.0615
15 C11 -3.2925 0.0537 0.9234 C.ar 1 UNK -0.0615
16 C12 -3.6289 0.8225 -0.1908 C.ar 1 UNK -0.0617
17 H 2.5421 1.0123 -1.6285 H 1 UNK 0.1575
18 H1 1.9971 -0.8290 1.5789 H 1 UNK 0.0283
19 H2 0.4217 -0.5494 2.3154 H 1 UNK 0.0283
20 H3 -0.1723 -2.6834 -0.6900 H 1 UNK 0.0276
21 H4 -0.3469 -2.6236 1.0601 H 1 UNK 0.0276
22 H5 1.8424 1.4531 2.3490 H 1 UNK 0.0359
23 H6 0.3570 1.6724 1.4269 H 1 UNK 0.0359
24 H7 2.2496 -2.6984 -0.4337 H 1 UNK 0.0230
25 H8 1.5270 -4.0362 0.4272 H 1 UNK 0.0230
26 H9 2.0715 -2.6257 1.3030 H 1 UNK 0.0230
27 H10 -0.6857 0.7256 -1.7896 H 1 UNK 0.0621
28 H11 -1.7538 -1.0379 1.8706 H 1 UNK 0.0621
29 H12 -2.9268 1.6373 -2.0055 H 1 UNK 0.0618
30 H13 -3.9960 -0.1283 1.6562 H 1 UNK 0.0618
31 H14 -4.5812 1.2094 -0.2823 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 2
2 2 10 2
3 3 9 am
4 3 10 am
5 4 5 1
6 4 6 1
7 4 7 1
8 4 9 1
9 5 8 1
10 6 11 1
11 7 12 ar
12 7 13 ar
13 8 10 1
14 12 14 ar
15 13 15 ar
16 14 16 ar
17 15 16 ar
18 3 17 1
19 5 18 1
20 5 19 1
21 6 20 1
22 6 21 1
23 8 22 1
24 8 23 1
25 11 24 1
26 11 25 1
27 11 26 1
28 12 27 1
29 13 28 1
30 14 29 1
31 15 30 1
32 16 31 1
@<TRIPOS>MOLECULE
FDBD01211
27 28 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N 6.0310 -2.9802 0.0001 N.ar 1 UNK -0.2160
2 N1 3.6785 -0.2428 0.0001 N.2 1 UNK -0.1458
3 N2 3.6888 1.1045 -0.0001 N.2 1 UNK -0.1492
4 N3 3.6996 -2.9919 0.0002 N.pl3 1 UNK -0.3414
5 N4 8.3642 -3.0445 0.0000 N.pl3 1 UNK -0.3431
6 C 4.8505 -0.9079 0.0001 C.ar 1 UNK 0.1256
7 C1 4.8622 -2.3055 0.0001 C.ar 1 UNK 0.1456
8 C2 6.0660 -0.2187 0.0000 C.ar 1 UNK -0.0279
9 C3 7.2624 -0.9385 -0.0000 C.ar 1 UNK -0.0199
10 C4 7.2160 -2.3347 0.0000 C.ar 1 UNK 0.1184
11 C5 2.5167 1.7687 0.0000 C.ar 1 UNK 0.0862
12 C6 1.3022 1.0755 0.0003 C.ar 1 UNK -0.0345
13 C7 2.5168 3.1660 -0.0002 C.ar 1 UNK -0.0345
14 C8 0.0935 1.7765 0.0004 C.ar 1 UNK -0.0597
15 C9 1.3090 3.8685 -0.0002 C.ar 1 UNK -0.0597
16 C10 0.0968 3.1737 0.0001 C.ar 1 UNK -0.0616
17 H 3.7092 -3.9764 0.0002 H 1 UNK 0.1438
18 H1 2.8422 -2.5080 0.0003 H 1 UNK 0.1438
19 H2 8.3346 -4.0286 0.0000 H 1 UNK 0.1437
20 H3 9.2312 -2.5781 0.0000 H 1 UNK 0.1437
21 H4 6.0793 0.8132 -0.0001 H 1 UNK 0.0641
22 H5 8.1691 -0.4456 -0.0000 H 1 UNK 0.0652
23 H6 1.2986 0.0435 0.0004 H 1 UNK 0.0639
24 H7 3.4114 3.6805 -0.0003 H 1 UNK 0.0639
25 H8 -0.8014 1.2624 0.0007 H 1 UNK 0.0618
26 H9 1.3123 4.9005 -0.0004 H 1 UNK 0.0618
27 H10 -0.7955 3.6922 0.0001 H 1 UNK 0.0618
@<TRIPOS>BOND
1 7 1 ar
2 1 10 ar
3 2 3 2
4 6 2 1
5 3 11 1
6 7 4 1
7 10 5 1
8 6 7 ar
9 6 8 ar
10 8 9 ar
11 9 10 ar
12 11 12 ar
13 11 13 ar
14 12 14 ar
15 13 15 ar
16 14 16 ar
17 15 16 ar
18 4 17 1
19 4 18 1
20 5 19 1
21 5 20 1
22 8 21 1
23 9 22 1
24 12 23 1
25 13 24 1
26 14 25 1
27 15 26 1
28 16 27 1
@<TRIPOS>MOLECULE
FDBD01212
14 13 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.2901 -0.3443 0.0069 O.3 1 UNK -0.3950
2 O1 -2.6897 0.7249 -0.0001 O.co2 1 UNK -0.5498
3 O2 -1.6638 -1.3151 -0.0187 O.co2 1 UNK -0.5498
4 C 0.8979 -0.2325 0.0366 C.3 1 UNK -0.0246
5 C1 -0.3372 0.6592 0.0112 C.3 1 UNK -0.0111
6 C2 2.1959 0.5620 -0.0371 C.3 1 UNK 0.0445
7 C3 -1.6932 -0.0541 0.0011 C.2 1 UNK 0.0418
8 H 4.1226 0.1514 -0.0394 H 1 UNK 0.2094
9 H1 0.8564 -0.8993 -0.7992 H 1 UNK 0.0291
10 H2 0.8952 -0.7634 0.9656 H 1 UNK 0.0291
11 H3 -0.2823 1.2662 -0.8682 H 1 UNK 0.0325
12 H4 -0.3112 1.2066 0.9302 H 1 UNK 0.0325
13 H5 2.2259 1.1181 -0.9507 H 1 UNK 0.0557
14 H6 2.2535 1.2421 0.7869 H 1 UNK 0.0557
@<TRIPOS>BOND
1 1 6 1
2 2 7 ar
3 3 7 ar
4 4 5 1
5 4 6 1
6 5 7 1
7 1 8 1
8 4 9 1
9 4 10 1
10 5 11 1
11 5 12 1
12 6 13 1
13 6 14 1
@<TRIPOS>MOLECULE
FDBD01213
51 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.9199 0.1999 1.4739 O.3 1 UNK -0.4799
2 O1 -2.2079 -1.8086 0.4126 O.3 1 UNK -0.4536
3 O2 -2.1515 2.6925 0.6363 O.3 1 UNK -0.4223
4 O3 -2.5647 -3.8122 -0.6803 O.2 1 UNK -0.2511
5 O4 -3.2019 1.4418 -1.0403 O.2 1 UNK -0.2507
6 N 4.1477 -0.4500 0.2841 N.4 1 UNK 0.2359
7 C 1.2935 -0.5616 0.8011 C.3 1 UNK 0.0564
8 C1 1.9796 -1.4478 -0.2497 C.3 1 UNK 0.0340
9 C2 3.1773 -0.6232 -0.8238 C.3 1 UNK -0.0097
10 C3 -0.0929 -1.0065 1.3227 C.3 1 UNK 0.1512
11 C4 2.2883 -0.2533 1.9375 C.3 1 UNK 0.0015
12 C5 0.8607 0.7046 0.1389 C.ar 1 UNK 0.0121
13 C6 2.7205 0.7076 -1.5147 C.3 1 UNK 0.0165
14 C7 3.6224 0.3112 1.4220 C.3 1 UNK -0.0309
15 C8 1.5171 1.3590 -0.8879 C.ar 1 UNK -0.0345
16 C9 -0.8050 -2.0598 0.4343 C.3 1 UNK 0.1587
17 C10 1.0010 -1.9396 -1.2855 C.2 1 UNK -0.0751
18 C11 -0.3687 1.1073 0.6101 C.ar 1 UNK 0.1673
19 C12 -0.2763 -2.1987 -0.9686 C.2 1 UNK -0.0438
20 C13 5.4405 0.0675 -0.1519 C.3 1 UNK -0.0428
21 C14 0.9436 2.5412 -1.3589 C.ar 1 UNK -0.0544
22 C15 -0.9502 2.2748 0.1670 C.ar 1 UNK 0.1733
23 C16 -0.2727 3.0046 -0.8182 C.ar 1 UNK -0.0153
24 C17 -2.9727 -2.7734 -0.1788 C.2 1 UNK 0.3046
25 C18 -4.4170 -2.3768 -0.1279 C.3 1 UNK 0.0333
26 C19 -3.2572 2.1910 -0.0741 C.2 1 UNK 0.3093
27 C20 -4.5335 2.7086 0.5198 C.3 1 UNK 0.0336
28 H 4.3065 -1.3991 0.6225 H 1 UNK 0.2034
29 H1 2.3619 -2.3501 0.1798 H 1 UNK 0.0408
30 H2 3.6571 -1.1449 -1.6254 H 1 UNK 0.0860
31 H3 0.0522 -1.5040 2.2588 H 1 UNK 0.0783
32 H4 2.4842 -1.1573 2.4754 H 1 UNK 0.0327
33 H5 1.8428 0.4914 2.5635 H 1 UNK 0.0327
34 H6 2.4880 0.4903 -2.5363 H 1 UNK 0.0368
35 H7 3.5301 1.3987 -1.4058 H 1 UNK 0.0368
36 H8 3.4716 1.3256 1.1169 H 1 UNK 0.0815
37 H9 4.3350 0.2435 2.2173 H 1 UNK 0.0815
38 H10 -0.5904 -3.0010 0.8959 H 1 UNK 0.0817
39 H11 1.3199 -2.0796 -2.2570 H 1 UNK 0.0575
40 H12 -0.9208 -2.5047 -1.7143 H 1 UNK 0.0607
41 H13 5.3203 1.0662 -0.5165 H 1 UNK 0.0778
42 H14 5.8281 -0.5530 -0.9327 H 1 UNK 0.0778
43 H15 6.1210 0.0687 0.6738 H 1 UNK 0.0778
44 H16 1.4119 3.0779 -2.1057 H 1 UNK 0.0622
45 H17 -0.6705 3.8959 -1.1535 H 1 UNK 0.0656
46 H18 -4.5096 -1.4291 0.3601 H 1 UNK 0.0342
47 H19 -4.9703 -3.1137 0.4160 H 1 UNK 0.0342
48 H20 -4.8023 -2.3045 -1.1235 H 1 UNK 0.0342
49 H21 -4.3084 3.3417 1.3525 H 1 UNK 0.0342
50 H22 -5.1331 1.8858 0.8492 H 1 UNK 0.0342
51 H23 -5.0696 3.2675 -0.2186 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 10 1
2 1 18 1
3 2 16 1
4 2 24 1
5 3 22 1
6 3 26 1
7 4 24 2
8 5 26 2
9 6 9 1
10 6 14 1
11 6 20 1
12 7 8 1
13 7 10 1
14 7 11 1
15 7 12 1
16 8 9 1
17 8 17 1
18 9 13 1
19 10 16 1
20 11 14 1
21 12 15 ar
22 12 18 ar
23 13 15 1
24 15 21 ar
25 16 19 1
26 17 19 2
27 18 22 ar
28 21 23 ar
29 22 23 ar
30 24 25 1
31 26 27 1
32 6 28 1
33 8 29 1
34 9 30 1
35 10 31 1
36 11 32 1
37 11 33 1
38 13 34 1
39 13 35 1
40 14 36 1
41 14 37 1
42 16 38 1
43 17 39 1
44 19 40 1
45 20 41 1
46 20 42 1
47 20 43 1
48 21 44 1
49 23 45 1
50 25 46 1
51 25 47 1
52 25 48 1
53 27 49 1
54 27 50 1
55 27 51 1
@<TRIPOS>MOLECULE
FDBD01214
38 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 1.7152 -1.3945 -0.2656 N.4 1 UNK 0.2296
2 C 0.3906 1.9276 -0.4078 C.3 1 UNK -0.0286
3 C1 1.9428 0.8837 0.8076 C.3 1 UNK 0.0029
4 C2 0.0086 0.4283 -0.5933 C.3 1 UNK 0.0301
5 C3 1.0209 -0.2770 0.3578 C.3 1 UNK -0.0126
6 C4 0.9100 1.9893 1.0327 C.3 1 UNK -0.0415
7 C5 1.6893 2.1920 -1.1974 C.3 1 UNK -0.0490
8 C6 2.7542 1.4671 -0.3635 C.3 1 UNK -0.0448
9 C7 -1.4248 0.0304 -0.2905 C.ar 1 UNK -0.0387
10 C8 2.6538 -2.0082 0.6640 C.3 1 UNK -0.0363
11 C9 -2.0100 -1.0342 -0.9740 C.ar 1 UNK -0.0581
12 C10 -2.1525 0.7299 0.6708 C.ar 1 UNK -0.0581
13 C11 3.3549 -3.1973 0.0403 C.3 1 UNK -0.0245
14 C12 -3.3269 -1.4000 -0.6958 C.ar 1 UNK -0.0615
15 C13 -3.4694 0.3639 0.9490 C.ar 1 UNK -0.0615
16 C14 -4.0566 -0.7011 0.2657 C.ar 1 UNK -0.0617
17 H 2.2259 -1.0569 -1.0815 H 1 UNK 0.2016
18 H1 1.0254 -2.0937 -0.5408 H 1 UNK 0.2016
19 H2 -0.4176 2.5759 -0.6748 H 1 UNK 0.0309
20 H3 2.5936 0.5752 1.5989 H 1 UNK 0.0356
21 H4 0.0633 0.1534 -1.6259 H 1 UNK 0.0407
22 H5 0.5517 -0.7598 1.1894 H 1 UNK 0.0859
23 H6 0.1689 1.7342 1.7611 H 1 UNK 0.0273
24 H7 1.2450 2.9309 1.4148 H 1 UNK 0.0273
25 H8 1.8960 3.2401 -1.2578 H 1 UNK 0.0268
26 H9 1.6434 1.8513 -2.2107 H 1 UNK 0.0268
27 H10 3.2231 0.6903 -0.9306 H 1 UNK 0.0270
28 H11 3.5489 2.1093 -0.0460 H 1 UNK 0.0270
29 H12 2.1202 -2.3351 1.5319 H 1 UNK 0.0811
30 H13 3.3938 -1.2803 0.9238 H 1 UNK 0.0811
31 H14 -1.4695 -1.5512 -1.6851 H 1 UNK 0.0620
32 H15 -1.7175 1.5176 1.1761 H 1 UNK 0.0620
33 H16 2.6308 -3.9383 -0.2272 H 1 UNK 0.0281
34 H17 4.0470 -3.6122 0.7430 H 1 UNK 0.0281
35 H18 3.8822 -2.8814 -0.8355 H 1 UNK 0.0281
36 H19 -3.7614 -2.1878 -1.2014 H 1 UNK 0.0618
37 H20 -4.0094 0.8810 1.6604 H 1 UNK 0.0618
38 H21 -5.0309 -0.9719 0.4716 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 5 1
2 1 10 1
3 2 4 1
4 2 6 1
5 2 7 1
6 3 5 1
7 3 6 1
8 3 8 1
9 4 5 1
10 4 9 1
11 7 8 1
12 9 11 ar
13 9 12 ar
14 10 13 1
15 11 14 ar
16 12 15 ar
17 14 16 ar
18 15 16 ar
19 1 17 1
20 1 18 1
21 2 19 1
22 3 20 1
23 4 21 1
24 5 22 1
25 6 23 1
26 6 24 1
27 7 25 1
28 7 26 1
29 8 27 1
30 8 28 1
31 10 29 1
32 10 30 1
33 11 31 1
34 12 32 1
35 13 33 1
36 13 34 1
37 13 35 1
38 14 36 1
39 15 37 1
40 16 38 1
@<TRIPOS>MOLECULE
FDBD01215
47 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.3093 -1.2177 1.0360 O.3 1 UNK -0.4811
2 O1 -1.1251 -3.4972 -0.2247 O.3 1 UNK -0.3841
3 O2 -3.5953 0.2639 0.0309 O.3 1 UNK -0.4886
4 N 3.3745 1.1124 0.6476 N.4 1 UNK 0.2359
5 C 1.0199 -0.5841 0.7124 C.3 1 UNK 0.0553
6 C1 2.2082 -0.8528 -0.2237 C.3 1 UNK 0.0339
7 C2 2.8116 0.5396 -0.5991 C.3 1 UNK -0.0097
8 C3 0.0579 -1.7583 1.0088 C.3 1 UNK 0.1402
9 C4 1.5246 0.1120 1.9917 C.3 1 UNK 0.0015
10 C5 0.0475 0.2953 -0.0019 C.ar 1 UNK 0.0120
11 C6 1.7873 1.4623 -1.3452 C.3 1 UNK 0.0165
12 C7 2.3767 1.3568 1.6939 C.3 1 UNK -0.0309
13 C8 0.3566 1.2918 -0.9101 C.ar 1 UNK -0.0345
14 C9 0.1664 -2.9435 0.0142 C.3 1 UNK 0.1110
15 C10 1.8055 -1.7020 -1.4021 C.2 1 UNK -0.0761
16 C11 -1.2474 -0.0824 0.2740 C.ar 1 UNK 0.1666
17 C12 0.8566 -2.6434 -1.2899 C.2 1 UNK -0.0558
18 C13 -0.7096 2.0071 -1.4579 C.ar 1 UNK -0.0544
19 C14 4.2085 2.2883 0.4215 C.3 1 UNK -0.0428
20 C15 -2.3155 0.6136 -0.2476 C.ar 1 UNK 0.1622
21 C16 -2.0360 1.6808 -1.1109 C.ar 1 UNK -0.0160
22 C17 -4.5781 1.3013 0.0046 C.3 1 UNK 0.0870
23 C18 -5.6854 0.9562 0.9775 C.3 1 UNK -0.0307
24 H -1.5580 -3.6855 0.6227 H 1 UNK 0.2104
25 H1 3.9870 0.3774 1.0012 H 1 UNK 0.2034
26 H2 2.9675 -1.4353 0.2549 H 1 UNK 0.0408
27 H3 3.5969 0.4394 -1.3189 H 1 UNK 0.0860
28 H4 0.3337 -2.1789 1.9532 H 1 UNK 0.0772
29 H5 2.1174 -0.5833 2.5485 H 1 UNK 0.0327
30 H6 0.6666 0.4327 2.5448 H 1 UNK 0.0327
31 H7 1.8455 1.2474 -2.3918 H 1 UNK 0.0368
32 H8 2.0582 2.4698 -1.1074 H 1 UNK 0.0368
33 H9 1.7304 2.1476 1.3747 H 1 UNK 0.0815
34 H10 2.9001 1.6167 2.5903 H 1 UNK 0.0815
35 H11 0.8049 -3.6527 0.4983 H 1 UNK 0.0675
36 H12 2.2687 -1.5563 -2.3127 H 1 UNK 0.0575
37 H13 0.5896 -3.1821 -2.1287 H 1 UNK 0.0596
38 H14 -0.5259 2.7776 -2.1194 H 1 UNK 0.0622
39 H15 3.6036 3.0881 0.0482 H 1 UNK 0.0778
40 H16 4.9699 2.0536 -0.2927 H 1 UNK 0.0778
41 H17 4.6635 2.5854 1.3432 H 1 UNK 0.0778
42 H18 -2.8138 2.2370 -1.4990 H 1 UNK 0.0655
43 H19 -4.9819 1.3879 -0.9825 H 1 UNK 0.0694
44 H20 -4.1291 2.2317 0.2833 H 1 UNK 0.0694
45 H21 -6.1312 0.0255 0.6949 H 1 UNK 0.0262
46 H22 -6.4276 1.7267 0.9611 H 1 UNK 0.0262
47 H23 -5.2800 0.8725 1.9642 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 8 1
2 1 16 1
3 2 14 1
4 3 20 1
5 3 22 1
6 4 7 1
7 4 12 1
8 4 19 1
9 5 6 1
10 5 8 1
11 5 9 1
12 5 10 1
13 6 7 1
14 6 15 1
15 7 11 1
16 8 14 1
17 9 12 1
18 10 13 ar
19 10 16 ar
20 11 13 1
21 13 18 ar
22 14 17 1
23 15 17 2
24 16 20 ar
25 18 21 ar
26 20 21 ar
27 22 23 1
28 2 24 1
29 4 25 1
30 6 26 1
31 7 27 1
32 8 28 1
33 9 29 1
34 9 30 1
35 11 31 1
36 11 32 1
37 12 33 1
38 12 34 1
39 14 35 1
40 15 36 1
41 17 37 1
42 18 38 1
43 19 39 1
44 19 40 1
45 19 41 1
46 21 42 1
47 22 43 1
48 22 44 1
49 23 45 1
50 23 46 1
51 23 47 1
@<TRIPOS>MOLECULE
FDBD01216
50 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.2981 3.7338 0.3005 O.2 1 UNK -0.2680
2 C 0.3637 2.5259 0.1403 C.2 1 UNK 0.2911
3 C1 1.6864 1.8184 0.2438 C.3 1 UNK 0.2434
4 C2 1.7394 0.4580 0.0580 C.3 1 UNK 0.2360
5 N 3.0163 0.0648 0.2004 N.4 1 UNK 0.4016
6 H 3.3489 -0.8580 0.1168 H 1 UNK 0.2480
7 C3 3.7674 1.1582 0.4790 C.3 1 UNK 0.1580
8 H1 4.7856 1.1724 0.6465 H 1 UNK 0.1632
9 N1 0.5671 -0.2759 -0.2276 N.am 1 UNK -0.2304
10 C4 0.6466 -1.7124 -0.4207 C.3 1 UNK 0.0104
11 H2 0.0375 -2.2045 0.3085 H 1 UNK 0.0431
12 H3 0.2988 -1.9602 -1.4018 H 1 UNK 0.0431
13 H4 1.6621 -2.0313 -0.3112 H 1 UNK 0.0431
14 C5 -0.6256 0.3742 -0.3169 C.2 1 UNK 0.3154
15 O1 -1.6388 -0.2627 -0.5622 O.2 1 UNK -0.2518
16 N2 2.9379 2.2285 0.4975 N.4 1 UNK 0.4063
17 C6 3.3149 3.5707 0.7718 C.3 1 UNK 0.0488
18 H5 2.5153 4.2185 0.4785 H 1 UNK 0.0887
19 H6 3.5119 3.6729 1.8185 H 1 UNK 0.0887
20 C7 4.5784 3.9561 -0.0198 C.3 1 UNK 0.0096
21 H7 4.4435 4.9166 -0.4717 H 1 UNK 0.0867
22 H8 4.7575 3.2304 -0.7855 H 1 UNK 0.0867
23 N3 5.7254 3.9958 0.9006 N.4 1 UNK 0.2330
24 H9 5.7918 3.0856 1.3561 H 1 UNK 0.2018
25 H10 5.5754 4.7419 1.5797 H 1 UNK 0.2018
26 C8 6.9959 4.2424 0.1990 C.3 1 UNK -0.0213
27 H11 7.7632 4.3300 0.9396 H 1 UNK 0.0851
28 C9 7.3411 3.0664 -0.7349 C.3 1 UNK -0.0213
29 H12 8.2829 3.2512 -1.2080 H 1 UNK 0.0284
30 H13 7.3998 2.1632 -0.1643 H 1 UNK 0.0284
31 H14 6.5804 2.9682 -1.4809 H 1 UNK 0.0284
32 C10 6.9447 5.5588 -0.6014 C.3 1 UNK 0.0152
33 H15 6.8764 5.3364 -1.6458 H 1 UNK 0.0368
34 H16 6.0896 6.1263 -0.2986 H 1 UNK 0.0368
35 C11 8.2097 6.3687 -0.3388 C.ar 1 UNK -0.0421
36 C12 9.4576 5.8702 -0.7231 C.ar 1 UNK -0.0584
37 H17 9.5254 4.9517 -1.1887 H 1 UNK 0.0620
38 C13 10.6134 6.6160 -0.4767 C.ar 1 UNK -0.0615
39 H18 11.5352 6.2471 -0.7580 H 1 UNK 0.0618
40 C14 10.5210 7.8614 0.1506 C.ar 1 UNK -0.0617
41 H19 11.3748 8.4114 0.3339 H 1 UNK 0.0618
42 C15 9.2728 8.3619 0.5296 C.ar 1 UNK -0.0615
43 H20 9.2041 9.2839 0.9881 H 1 UNK 0.0618
44 C16 8.1177 7.6140 0.2878 C.ar 1 UNK -0.0584
45 H21 7.1963 7.9816 0.5721 H 1 UNK 0.0620
46 N4 -0.7006 1.7292 -0.1353 N.am 1 UNK -0.2235
47 C17 -2.0047 2.3625 -0.2440 C.3 1 UNK 0.0125
48 H22 -2.4040 2.1912 -1.2218 H 1 UNK 0.0434
49 H23 -2.6649 1.9475 0.4886 H 1 UNK 0.0434
50 H24 -1.9050 3.4150 -0.0788 H 1 UNK 0.0434
@<TRIPOS>BOND
1 2 1 2
2 14 15 2
3 17 16 1
4 16 3 1
5 16 7 1
6 23 26 1
7 20 23 1
8 4 9 1
9 9 14 am
10 9 10 1
11 46 2 am
12 14 46 am
13 46 47 1
14 5 4 1
15 7 5 1
16 26 32 1
17 26 28 1
18 17 20 1
19 3 4 1
20 3 2 1
21 32 35 1
22 35 44 ar
23 35 36 ar
24 44 42 ar
25 36 38 ar
26 42 40 ar
27 38 40 ar
28 23 25 1
29 23 24 1
30 5 6 1
31 26 27 1
32 17 19 1
33 17 18 1
34 20 22 1
35 20 21 1
36 32 34 1
37 32 33 1
38 28 31 1
39 28 30 1
40 28 29 1
41 7 8 1
42 10 13 1
43 10 12 1
44 10 11 1
45 47 50 1
46 47 49 1
47 47 48 1
48 44 45 1
49 36 37 1
50 42 43 1
51 38 39 1
52 40 41 1
@<TRIPOS>MOLECULE
FDBD01217
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -4.2231 1.4987 -2.8874 Cl 1 UNK -0.0835
2 O 2.8980 0.3880 0.1548 O.3 1 UNK -0.4156
3 O1 2.0051 1.5978 2.2887 O.2 1 UNK -0.2689
4 O2 2.6589 -0.8802 -1.7313 O.2 1 UNK -0.2262
5 N -0.0435 2.1658 1.3461 N.am 1 UNK -0.2691
6 N1 0.6938 -0.6013 0.3581 N.2 1 UNK -0.2321
7 N2 4.7723 -0.5491 -0.8192 N.am 1 UNK -0.2735
8 C -1.0580 1.9584 0.3496 C.ar 1 UNK 0.0454
9 C1 -1.2867 0.7115 -0.2664 C.ar 1 UNK 0.0234
10 C2 -0.5783 -0.5304 0.1582 C.2 1 UNK 0.0790
11 C3 1.4882 0.6018 0.1745 C.3 1 UNK 0.2729
12 C4 1.1782 1.4781 1.3800 C.2 1 UNK 0.2836
13 C5 -1.3723 -1.7722 0.3862 C.ar 1 UNK 0.0007
14 C6 -1.8839 3.0345 -0.0314 C.ar 1 UNK -0.0383
15 C7 -2.2548 0.5812 -1.2785 C.ar 1 UNK -0.0324
16 C8 -0.2729 3.2046 2.3508 C.3 1 UNK 0.0085
17 C9 -2.8574 2.8933 -1.0237 C.ar 1 UNK -0.0416
18 C10 -3.0346 1.6701 -1.6555 C.ar 1 UNK 0.0417
19 C11 -2.6895 -1.6756 0.8184 C.ar 1 UNK -0.0526
20 C12 -0.7867 -3.0127 0.1638 C.ar 1 UNK -0.0526
21 C13 -3.4322 -2.8368 1.0315 C.ar 1 UNK -0.0611
22 C14 -1.5296 -4.1740 0.3768 C.ar 1 UNK -0.0611
23 C15 3.3837 -0.3874 -0.8686 C.2 1 UNK 0.4046
24 C16 -2.8524 -4.0860 0.8107 C.ar 1 UNK -0.0617
25 C17 5.4949 -1.3364 -1.8133 C.3 1 UNK 0.0060
26 C18 5.5826 0.0581 0.2270 C.3 1 UNK 0.0060
27 H 1.2377 1.0244 -0.7761 H 1 UNK 0.1101
28 H1 -1.7670 3.9485 0.4334 H 1 UNK 0.0637
29 H2 -2.3878 -0.3295 -1.7453 H 1 UNK 0.0639
30 H3 -1.2396 3.6382 2.2012 H 1 UNK 0.0433
31 H4 0.4764 3.9627 2.2575 H 1 UNK 0.0433
32 H5 -0.2233 2.7725 3.3284 H 1 UNK 0.0433
33 H6 -3.4454 3.6994 -1.2872 H 1 UNK 0.0633
34 H7 -3.1158 -0.7499 0.9808 H 1 UNK 0.0624
35 H8 0.1922 -3.0744 -0.1571 H 1 UNK 0.0624
36 H9 -4.4108 -2.7717 1.3526 H 1 UNK 0.0618
37 H10 -1.1006 -5.0983 0.2134 H 1 UNK 0.0618
38 H11 -3.4020 -4.9451 0.9683 H 1 UNK 0.0618
39 H12 4.8027 -1.7312 -2.5274 H 1 UNK 0.0429
40 H13 6.0052 -2.1420 -1.3280 H 1 UNK 0.0429
41 H14 6.2065 -0.7131 -2.3133 H 1 UNK 0.0429
42 H15 4.9511 0.6070 0.8939 H 1 UNK 0.0429
43 H16 6.2968 0.7212 -0.2147 H 1 UNK 0.0429
44 H17 6.0954 -0.7077 0.7706 H 1 UNK 0.0429
@<TRIPOS>BOND
1 1 18 1
2 2 11 1
3 2 23 1
4 3 12 2
5 4 23 2
6 5 8 1
7 5 12 am
8 5 16 1
9 6 10 2
10 6 11 1
11 7 23 am
12 7 25 1
13 7 26 1
14 8 9 ar
15 8 14 ar
16 9 10 1
17 9 15 ar
18 10 13 1
19 11 12 1
20 13 19 ar
21 13 20 ar
22 14 17 ar
23 15 18 ar
24 17 18 ar
25 19 21 ar
26 20 22 ar
27 21 24 ar
28 22 24 ar
29 11 27 1
30 14 28 1
31 15 29 1
32 16 30 1
33 16 31 1
34 16 32 1
35 17 33 1
36 19 34 1
37 20 35 1
38 21 36 1
39 22 37 1
40 24 38 1
41 25 39 1
42 25 40 1
43 25 41 1
44 26 42 1
45 26 43 1
46 26 44 1
@<TRIPOS>MOLECULE
FDBD01218
60 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.6555 -2.3429 0.0455 O.co2 1 UNK -0.5489
2 O1 -3.0343 -1.9620 -1.5108 O.co2 1 UNK -0.5489
3 N -0.8071 0.0274 0.9866 N.4 1 UNK 0.2353
4 N1 3.6174 0.2864 3.2136 N.1 1 UNK -0.1953
5 C -3.6340 -0.2116 0.0689 C.3 1 UNK 0.0446
6 C1 -3.1755 -0.4056 1.5371 C.3 1 UNK 0.0024
7 C2 -2.5583 0.6333 -0.6607 C.3 1 UNK 0.0024
8 C3 -1.7270 -0.8914 1.6636 C.3 1 UNK -0.0307
9 C4 -1.1280 0.1256 -0.4400 C.3 1 UNK -0.0307
10 C5 0.5781 -0.4044 1.1721 C.3 1 UNK -0.0298
11 C6 -5.0184 0.4426 -0.0752 C.ar 1 UNK -0.0354
12 C7 1.5344 0.5904 0.4897 C.3 1 UNK 0.0141
13 C8 -3.7159 -1.5840 -0.5696 C.2 1 UNK 0.0526
14 C9 3.0651 0.2439 0.6159 C.3 1 UNK 0.1118
15 C10 -5.7272 0.8205 1.0620 C.ar 1 UNK -0.0577
16 C11 -5.5557 0.6543 -1.3420 C.ar 1 UNK -0.0577
17 C12 3.9865 1.3078 -0.0384 C.ar 1 UNK -0.0230
18 C13 3.3129 -1.1294 -0.0545 C.ar 1 UNK -0.0230
19 C14 -6.9827 1.4142 0.9314 C.ar 1 UNK -0.0615
20 C15 -6.8112 1.2481 -1.4727 C.ar 1 UNK -0.0615
21 C16 3.3778 0.2591 2.0778 C.1 1 UNK 0.0789
22 C17 -7.5246 1.6280 -0.3360 C.ar 1 UNK -0.0617
23 C18 5.3367 1.1431 0.0842 C.ar 1 UNK -0.0567
24 C19 3.7751 -2.1507 0.7287 C.ar 1 UNK -0.0567
25 C20 3.3928 2.3459 -0.6976 C.ar 1 UNK -0.0567
26 C21 3.0562 -1.2449 -1.3926 C.ar 1 UNK -0.0567
27 C22 6.1649 2.0994 -0.5035 C.ar 1 UNK -0.0614
28 C23 3.9988 -3.3880 0.1247 C.ar 1 UNK -0.0614
29 C24 4.2209 3.3022 -1.2854 C.ar 1 UNK -0.0614
30 C25 3.2798 -2.4822 -1.9966 C.ar 1 UNK -0.0614
31 C26 5.6069 3.1789 -1.1882 C.ar 1 UNK -0.0617
32 C27 3.7511 -3.5537 -1.2380 C.ar 1 UNK -0.0617
33 H -0.9158 0.9523 1.4028 H 1 UNK 0.2033
34 H1 -3.8166 -1.1263 2.0002 H 1 UNK 0.0329
35 H2 -3.2307 0.5506 2.0142 H 1 UNK 0.0329
36 H3 -2.6191 1.6402 -0.3039 H 1 UNK 0.0329
37 H4 -2.7595 0.5614 -1.7092 H 1 UNK 0.0329
38 H5 -1.4658 -0.9487 2.6996 H 1 UNK 0.0815
39 H6 -1.6478 -1.8548 1.2048 H 1 UNK 0.0815
40 H7 -1.0299 -0.8421 -0.8859 H 1 UNK 0.0815
41 H8 -0.4514 0.8223 -0.8891 H 1 UNK 0.0815
42 H9 0.7080 -1.3745 0.7397 H 1 UNK 0.0815
43 H10 0.7977 -0.4418 2.2187 H 1 UNK 0.0815
44 H11 1.3762 1.5542 0.9266 H 1 UNK 0.0339
45 H12 1.3066 0.5517 -0.5551 H 1 UNK 0.0339
46 H13 -5.3248 0.6618 1.9990 H 1 UNK 0.0621
47 H14 -5.0266 0.3727 -2.1821 H 1 UNK 0.0621
48 H15 -7.5106 1.6952 1.7724 H 1 UNK 0.0618
49 H16 -7.2121 1.4063 -2.4104 H 1 UNK 0.0618
50 H17 -8.4534 2.0673 -0.4326 H 1 UNK 0.0618
51 H18 5.7312 0.3377 0.5948 H 1 UNK 0.0621
52 H19 3.9529 -2.0104 1.7355 H 1 UNK 0.0621
53 H20 2.3653 2.4205 -0.7589 H 1 UNK 0.0621
54 H21 2.7078 -0.4415 -1.9387 H 1 UNK 0.0621
55 H22 7.1904 2.0082 -0.4317 H 1 UNK 0.0618
56 H23 4.3475 -4.1807 0.6860 H 1 UNK 0.0618
57 H24 3.8081 4.1009 -1.7921 H 1 UNK 0.0618
58 H25 3.0965 -2.6049 -3.0048 H 1 UNK 0.0618
59 H26 6.2196 3.8865 -1.6229 H 1 UNK 0.0618
60 H27 3.9165 -4.4691 -1.6849 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 13 ar
2 2 13 ar
3 3 8 1
4 3 9 1
5 3 10 1
6 4 21 3
7 5 6 1
8 5 7 1
9 5 11 1
10 5 13 1
11 6 8 1
12 7 9 1
13 10 12 1
14 11 15 ar
15 11 16 ar
16 12 14 1
17 14 17 1
18 14 18 1
19 14 21 1
20 15 19 ar
21 16 20 ar
22 17 23 ar
23 17 25 ar
24 18 24 ar
25 18 26 ar
26 19 22 ar
27 20 22 ar
28 23 27 ar
29 24 28 ar
30 25 29 ar
31 26 30 ar
32 27 31 ar
33 28 32 ar
34 29 31 ar
35 30 32 ar
36 3 33 1
37 6 34 1
38 6 35 1
39 7 36 1
40 7 37 1
41 8 38 1
42 8 39 1
43 9 40 1
44 9 41 1
45 10 42 1
46 10 43 1
47 12 44 1
48 12 45 1
49 15 46 1
50 16 47 1
51 19 48 1
52 20 49 1
53 22 50 1
54 23 51 1
55 24 52 1
56 25 53 1
57 26 54 1
58 27 55 1
59 28 56 1
60 29 57 1
61 30 58 1
62 31 59 1
63 32 60 1
@<TRIPOS>MOLECULE
FDBD01219
30 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -0.9368 -4.4373 0.2883 Cl 1 UNK -0.0835
2 Cl1 1.2799 1.4572 -2.1683 Cl 1 UNK -0.0829
3 O -2.4875 3.4816 -0.0994 O.2 1 UNK -0.2734
4 N -2.4769 1.2333 -0.5327 N.am 1 UNK -0.2834
5 N1 -0.0152 1.7479 1.1391 N.2 1 UNK -0.2733
6 C -0.8038 -0.4263 0.2728 C.ar 1 UNK 0.0231
7 C1 0.2311 0.5993 0.6072 C.2 1 UNK 0.0764
8 C2 -2.0202 -0.0875 -0.3425 C.ar 1 UNK 0.0427
9 C3 1.6568 0.3103 0.2785 C.ar 1 UNK 0.0189
10 C4 -0.4870 -1.7786 0.4830 C.ar 1 UNK -0.0324
11 C5 -1.3792 2.0828 1.4859 C.3 1 UNK 0.1167
12 C6 -2.8466 -1.1104 -0.8317 C.ar 1 UNK -0.0385
13 C7 -2.1355 2.3424 0.2103 C.2 1 UNK 0.2386
14 C8 -1.3426 -2.7842 0.0348 C.ar 1 UNK 0.0417
15 C9 -2.5131 -2.4506 -0.6378 C.ar 1 UNK -0.0416
16 C10 2.2090 0.6633 -0.9480 C.ar 1 UNK 0.0501
17 C11 2.4277 -0.3294 1.2438 C.ar 1 UNK -0.0512
18 C12 3.5475 0.3734 -1.2127 C.ar 1 UNK -0.0427
19 C13 3.7662 -0.6193 0.9789 C.ar 1 UNK -0.0611
20 C14 4.3261 -0.2679 -0.2494 C.ar 1 UNK -0.0603
21 H -3.1067 1.3783 -1.2754 H 1 UNK 0.1549
22 H1 0.3858 -2.0298 0.9730 H 1 UNK 0.0639
23 H2 -1.3927 2.9587 2.1003 H 1 UNK 0.0605
24 H3 -1.8319 1.2793 2.0284 H 1 UNK 0.0605
25 H4 -3.7110 -0.8683 -1.3408 H 1 UNK 0.0637
26 H5 -3.1344 -3.1941 -0.9931 H 1 UNK 0.0633
27 H6 2.0112 -0.5883 2.1518 H 1 UNK 0.0625
28 H7 3.9618 0.6335 -2.1214 H 1 UNK 0.0632
29 H8 4.3422 -1.0938 1.6917 H 1 UNK 0.0618
30 H9 5.3164 -0.4824 -0.4454 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 14 1
2 2 16 1
3 3 13 2
4 4 8 1
5 4 13 am
6 5 7 2
7 5 11 1
8 6 7 1
9 6 8 ar
10 6 10 ar
11 7 9 1
12 8 12 ar
13 9 16 ar
14 9 17 ar
15 10 14 ar
16 11 13 1
17 12 15 ar
18 14 15 ar
19 16 18 ar
20 17 19 ar
21 18 20 ar
22 19 20 ar
23 4 21 1
24 10 22 1
25 11 23 1
26 11 24 1
27 12 25 1
28 15 26 1
29 17 27 1
30 18 28 1
31 19 29 1
32 20 30 1
@<TRIPOS>MOLECULE
FDBD01220
36 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -3.4041 0.1925 1.5825 F 1 UNK -0.2048
2 O -0.1834 4.4194 -0.0534 O.2 1 UNK -0.2732
3 O1 3.8952 -3.1393 0.2259 O.2 1 UNK -0.3961
4 O2 1.8810 -3.6096 0.9611 O.2 1 UNK -0.1300
5 N 1.1429 2.5665 -0.5410 N.am 1 UNK -0.2723
6 N1 -1.3218 1.6064 0.9511 N.2 1 UNK -0.2733
7 N2 2.7128 -2.8034 0.4782 N.4 1 UNK 0.0060
8 C 0.5762 0.2391 0.1902 C.ar 1 UNK 0.0241
9 C1 1.4919 1.1924 -0.3020 C.ar 1 UNK 0.0453
10 C2 -0.8742 0.5404 0.3785 C.2 1 UNK 0.0778
11 C3 0.9939 -1.0760 0.4644 C.ar 1 UNK -0.0207
12 C4 -0.3537 2.5733 1.4241 C.3 1 UNK 0.1169
13 C5 2.8021 0.7543 -0.5795 C.ar 1 UNK -0.0375
14 C6 0.1897 3.2717 0.2031 C.2 1 UNK 0.2410
15 C7 -1.8848 -0.4294 -0.1344 C.ar 1 UNK 0.0357
16 C8 2.3036 -1.4707 0.2098 C.ar 1 UNK 0.1223
17 C9 3.2039 -0.5592 -0.3238 C.ar 1 UNK -0.0298
18 C10 1.8726 3.2904 -1.5819 C.3 1 UNK 0.0084
19 C11 -3.1122 -0.5511 0.5056 C.ar 1 UNK 0.1325
20 C12 -1.5857 -1.2017 -1.2504 C.ar 1 UNK -0.0498
21 C13 -4.0548 -1.4587 0.0224 C.ar 1 UNK -0.0258
22 C14 -2.5283 -2.1094 -1.7335 C.ar 1 UNK -0.0610
23 C15 -3.7628 -2.2379 -1.0972 C.ar 1 UNK -0.0590
24 H 4.1802 -4.0152 0.3976 H 1 UNK 0.3292
25 H1 0.3228 -1.7541 0.8579 H 1 UNK 0.0647
26 H2 0.4367 2.0781 1.9486 H 1 UNK 0.0605
27 H3 -0.8034 3.2708 2.0995 H 1 UNK 0.0605
28 H4 3.4811 1.4196 -0.9812 H 1 UNK 0.0637
29 H5 4.1714 -0.8520 -0.5320 H 1 UNK 0.0641
30 H6 2.5612 2.6268 -2.0619 H 1 UNK 0.0433
31 H7 2.4098 4.1039 -1.1408 H 1 UNK 0.0433
32 H8 1.1806 3.6700 -2.3043 H 1 UNK 0.0433
33 H9 -0.6714 -1.1042 -1.7191 H 1 UNK 0.0625
34 H10 -4.9682 -1.5537 0.4932 H 1 UNK 0.0646
35 H11 -2.3122 -2.6859 -2.5618 H 1 UNK 0.0618
36 H12 -4.4602 -2.9094 -1.4547 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 19 1
2 2 14 2
3 3 7 1
4 4 7 2
5 5 9 1
6 5 14 am
7 5 18 1
8 6 10 2
9 6 12 1
10 7 16 1
11 8 9 ar
12 8 10 1
13 8 11 ar
14 9 13 ar
15 10 15 1
16 11 16 ar
17 12 14 1
18 13 17 ar
19 15 19 ar
20 15 20 ar
21 16 17 ar
22 19 21 ar
23 20 22 ar
24 21 23 ar
25 22 23 ar
26 3 24 1
27 11 25 1
28 12 26 1
29 12 27 1
30 13 28 1
31 17 29 1
32 18 30 1
33 18 31 1
34 18 32 1
35 20 33 1
36 21 34 1
37 22 35 1
38 23 36 1
@<TRIPOS>MOLECULE
FDBD01221
39 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 3.8502 -3.1805 -1.8660 Cl 1 UNK -0.0835
2 F 0.3831 3.0093 -0.9230 F 1 UNK -0.2048
3 O -4.0415 0.0308 -0.4809 O.3 1 UNK -0.4631
4 O1 -2.7792 -0.6707 2.0099 O.2 1 UNK -0.2725
5 O2 -2.8709 2.0217 -0.4279 O.2 1 UNK -0.2479
6 N -0.9227 -1.8533 1.3987 N.am 1 UNK -0.2827
7 N1 -0.6214 0.8334 0.0565 N.2 1 UNK -0.2585
8 C 0.9177 -1.0903 -0.0947 C.ar 1 UNK 0.0232
9 C1 0.5772 0.3592 0.0285 C.2 1 UNK 0.0788
10 C2 -1.7434 -0.0723 -0.0747 C.3 1 UNK 0.2231
11 C3 0.2418 -2.0803 0.6365 C.ar 1 UNK 0.0428
12 C4 1.6867 1.3465 0.1632 C.ar 1 UNK 0.0358
13 C5 -1.8579 -0.8560 1.2129 C.2 1 UNK 0.2529
14 C6 2.0235 -1.4455 -0.8847 C.ar 1 UNK -0.0324
15 C7 0.7503 -3.3880 0.6476 C.ar 1 UNK -0.0385
16 C8 -2.9254 0.8021 -0.3456 C.2 1 UNK 0.3411
17 C9 2.4876 -2.7602 -0.9024 C.ar 1 UNK 0.0417
18 C10 1.8623 -3.7273 -0.1229 C.ar 1 UNK -0.0416
19 C11 1.5249 2.6361 -0.3275 C.ar 1 UNK 0.1325
20 C12 2.8711 0.9633 0.7801 C.ar 1 UNK -0.0498
21 C13 2.5643 3.5574 -0.1991 C.ar 1 UNK -0.0258
22 C14 3.9104 1.8847 0.9083 C.ar 1 UNK -0.0610
23 C15 3.7571 3.1816 0.4187 C.ar 1 UNK -0.0590
24 C16 -5.2537 0.7443 -0.7445 C.3 1 UNK 0.0897
25 C17 -6.3921 -0.2461 -0.8671 C.3 1 UNK -0.0306
26 H -1.0863 -2.4743 2.1449 H 1 UNK 0.1549
27 H1 -1.6487 -0.7892 -0.8633 H 1 UNK 0.0760
28 H2 2.4960 -0.7279 -1.4564 H 1 UNK 0.0639
29 H3 0.2964 -4.1069 1.2325 H 1 UNK 0.0637
30 H4 2.2207 -4.6950 -0.1145 H 1 UNK 0.0633
31 H5 2.9813 0.0029 1.1413 H 1 UNK 0.0625
32 H6 2.4508 4.5171 -0.5612 H 1 UNK 0.0646
33 H7 4.7929 1.6068 1.3655 H 1 UNK 0.0618
34 H8 4.5262 3.8632 0.5135 H 1 UNK 0.0618
35 H9 -5.1556 1.2929 -1.6579 H 1 UNK 0.0694
36 H10 -5.4528 1.4265 0.0554 H 1 UNK 0.0694
37 H11 -6.1887 -0.9260 -1.6679 H 1 UNK 0.0262
38 H12 -7.3021 0.2796 -1.0680 H 1 UNK 0.0262
39 H13 -6.4901 -0.7919 0.0480 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 17 1
2 2 19 1
3 3 16 1
4 3 24 1
5 4 13 2
6 5 16 2
7 6 11 1
8 6 13 am
9 7 9 2
10 7 10 1
11 8 9 1
12 8 11 ar
13 8 14 ar
14 9 12 1
15 10 13 1
16 10 16 1
17 11 15 ar
18 12 19 ar
19 12 20 ar
20 14 17 ar
21 15 18 ar
22 17 18 ar
23 19 21 ar
24 20 22 ar
25 21 23 ar
26 22 23 ar
27 24 25 1
28 6 26 1
29 10 27 1
30 14 28 1
31 15 29 1
32 18 30 1
33 20 31 1
34 21 32 1
35 22 33 1
36 23 34 1
37 24 35 1
38 24 36 1
39 25 37 1
40 25 38 1
41 25 39 1
@<TRIPOS>MOLECULE
FDBD01222
31 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 1.6880 0.2867 0.7984 N.4 1 UNK 0.2299
2 N1 6.1870 -0.1185 -0.9863 N.1 1 UNK -0.1964
3 C 0.4137 0.0587 0.1108 C.3 1 UNK -0.0214
4 C1 -0.7499 0.3803 1.0663 C.3 1 UNK 0.0152
5 C2 -2.1125 0.2150 0.4370 C.ar 1 UNK -0.0421
6 C3 0.3850 -1.3884 -0.3815 C.3 1 UNK -0.0213
7 C4 2.8047 0.0496 -0.1011 C.3 1 UNK -0.0204
8 C5 -2.6997 1.2942 -0.2041 C.ar 1 UNK -0.0584
9 C6 -2.7506 -1.0129 0.5116 C.ar 1 UNK -0.0584
10 C7 4.1338 0.2874 0.6076 C.3 1 UNK 0.0747
11 C8 -3.9583 1.1415 -0.7857 C.ar 1 UNK -0.0615
12 C9 -4.0091 -1.1655 -0.0702 C.ar 1 UNK -0.0615
13 C10 -4.6129 -0.0883 -0.7188 C.ar 1 UNK -0.0617
14 C11 5.2807 0.0602 -0.2842 C.1 1 UNK 0.0678
15 H 1.7578 -0.3479 1.5939 H 1 UNK 0.2016
16 H1 1.7215 1.2555 1.1157 H 1 UNK 0.2016
17 H2 0.3089 0.7021 -0.7377 H 1 UNK 0.0851
18 H3 -0.6490 1.3942 1.3930 H 1 UNK 0.0368
19 H4 -0.6920 -0.3161 1.8766 H 1 UNK 0.0368
20 H5 0.4885 -2.0509 0.4523 H 1 UNK 0.0284
21 H6 1.1915 -1.5482 -1.0663 H 1 UNK 0.0284
22 H7 -0.5451 -1.5788 -0.8751 H 1 UNK 0.0284
23 H8 2.7291 0.7142 -0.9363 H 1 UNK 0.0824
24 H9 2.7694 -0.9682 -0.4293 H 1 UNK 0.0824
25 H10 -2.2107 2.2018 -0.2508 H 1 UNK 0.0620
26 H11 -2.2992 -1.8064 0.9928 H 1 UNK 0.0620
27 H12 4.2058 -0.3806 1.4404 H 1 UNK 0.0471
28 H13 4.1604 1.3081 0.9275 H 1 UNK 0.0471
29 H14 -4.4051 1.9385 -1.2655 H 1 UNK 0.0618
30 H15 -4.4935 -2.0754 -0.0208 H 1 UNK 0.0618
31 H16 -5.5440 -0.2013 -1.1492 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 1
2 1 7 1
3 2 14 3
4 3 4 1
5 3 6 1
6 4 5 1
7 5 8 ar
8 5 9 ar
9 7 10 1
10 8 11 ar
11 9 12 ar
12 10 14 1
13 11 13 ar
14 12 13 ar
15 1 15 1
16 1 16 1
17 3 17 1
18 4 18 1
19 4 19 1
20 6 20 1
21 6 21 1
22 6 22 1
23 7 23 1
24 7 24 1
25 8 25 1
26 9 26 1
27 10 27 1
28 10 28 1
29 11 29 1
30 12 30 1
31 13 31 1
@<TRIPOS>MOLECULE
FDBD01223
46 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.5130 1.0870 1.3332 O.3 1 UNK -0.4814
2 O1 1.4079 2.5389 -0.9498 O.3 1 UNK -0.3881
3 O2 3.8142 -0.5467 0.5720 O.3 1 UNK -0.4914
4 N -3.1303 -1.0876 0.4603 N.4 1 UNK 0.2357
5 C -0.7730 0.5982 0.7058 C.3 1 UNK 0.0516
6 C1 -1.9312 0.9156 -0.2418 C.3 1 UNK 0.0158
7 C2 0.2145 1.7244 1.0659 C.3 1 UNK 0.1363
8 C3 -2.5112 -0.4479 -0.7269 C.3 1 UNK -0.0132
9 C4 -1.3589 -0.1182 1.9457 C.3 1 UNK 0.0012
10 C5 0.2150 -0.3020 0.0589 C.ar 1 UNK 0.0117
11 C6 -1.5477 1.8871 -1.3599 C.3 1 UNK -0.0417
12 C7 0.3827 2.8385 -0.0006 C.3 1 UNK 0.0928
13 C8 -1.4469 -1.3270 -1.4737 C.3 1 UNK 0.0162
14 C9 -0.9099 3.1466 -0.7606 C.3 1 UNK -0.0229
15 C10 -2.2007 -1.3512 1.5645 C.3 1 UNK -0.0309
16 C11 -0.0555 -1.2536 -0.9036 C.ar 1 UNK -0.0345
17 C12 1.4861 -0.0310 0.5276 C.ar 1 UNK 0.1665
18 C13 -3.9252 -2.2677 0.1384 C.3 1 UNK -0.0428
19 C14 1.0220 -2.0222 -1.3429 C.ar 1 UNK -0.0544
20 C15 2.5599 -0.7881 0.1200 C.ar 1 UNK 0.1618
21 C16 2.3152 -1.8016 -0.8187 C.ar 1 UNK -0.0160
22 C17 4.8600 -1.3917 0.0862 C.3 1 UNK 0.0790
23 H 2.2342 2.3413 -0.4817 H 1 UNK 0.2099
24 H1 -3.7760 -0.3760 0.8026 H 1 UNK 0.2033
25 H2 -2.7002 1.4564 0.2692 H 1 UNK 0.0365
26 H3 -0.1875 2.2368 1.9149 H 1 UNK 0.0768
27 H4 -3.2600 -0.3098 -1.4786 H 1 UNK 0.0857
28 H5 -1.9796 0.5705 2.4799 H 1 UNK 0.0327
29 H6 -0.5402 -0.4538 2.5474 H 1 UNK 0.0327
30 H7 -2.4246 2.1603 -1.9089 H 1 UNK 0.0271
31 H8 -0.8452 1.4130 -2.0131 H 1 UNK 0.0271
32 H9 0.6630 3.7037 0.5631 H 1 UNK 0.0630
33 H10 -1.4062 -1.0057 -2.4935 H 1 UNK 0.0368
34 H11 -1.7644 -2.3429 -1.3636 H 1 UNK 0.0368
35 H12 -1.6069 3.5971 -0.0853 H 1 UNK 0.0291
36 H13 -0.6658 3.8053 -1.5677 H 1 UNK 0.0291
37 H14 -1.5389 -2.1398 1.2730 H 1 UNK 0.0815
38 H15 -2.7852 -1.6184 2.4200 H 1 UNK 0.0815
39 H16 -3.2828 -3.0419 -0.2261 H 1 UNK 0.0778
40 H17 -4.6453 -2.0186 -0.6128 H 1 UNK 0.0778
41 H18 -4.4305 -2.6081 1.0180 H 1 UNK 0.0778
42 H19 0.8741 -2.7553 -2.0540 H 1 UNK 0.0622
43 H20 3.0962 -2.3985 -1.1329 H 1 UNK 0.0655
44 H21 5.7910 -1.0926 0.5206 H 1 UNK 0.0660
45 H22 4.9202 -1.3083 -0.9788 H 1 UNK 0.0660
46 H23 4.6515 -2.4066 0.3533 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 7 1
2 1 17 1
3 2 12 1
4 3 20 1
5 3 22 1
6 4 8 1
7 4 15 1
8 4 18 1
9 5 6 1
10 5 7 1
11 5 9 1
12 5 10 1
13 6 8 1
14 6 11 1
15 7 12 1
16 8 13 1
17 9 15 1
18 10 16 ar
19 10 17 ar
20 11 14 1
21 12 14 1
22 13 16 1
23 16 19 ar
24 17 20 ar
25 19 21 ar
26 20 21 ar
27 2 23 1
28 4 24 1
29 6 25 1
30 7 26 1
31 8 27 1
32 9 28 1
33 9 29 1
34 11 30 1
35 11 31 1
36 12 32 1
37 13 33 1
38 13 34 1
39 14 35 1
40 14 36 1
41 15 37 1
42 15 38 1
43 18 39 1
44 18 40 1
45 18 41 1
46 19 42 1
47 21 43 1
48 22 44 1
49 22 45 1
50 22 46 1
@<TRIPOS>MOLECULE
FDBD01224
38 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 0.3492 -2.8380 0.3253 Cl 1 UNK -0.0829
2 Cl1 4.6773 -1.5659 0.4161 Cl 1 UNK -0.0835
3 O -0.0884 -0.5971 2.1298 O.3 1 UNK -0.3209
4 O1 -1.6718 3.0022 -1.4665 O.2 1 UNK -0.2696
5 N -0.7864 1.4843 1.2837 N.4 1 UNK 0.2745
6 N1 0.1683 1.6511 -1.6753 N.am 1 UNK -0.2806
7 C -0.2743 0.1502 0.8933 C.3 1 UNK 0.1525
8 C1 -0.4257 1.6273 2.6912 C.3 1 UNK -0.0036
9 C2 1.0689 0.1946 0.1231 C.ar 1 UNK 0.0592
10 C3 -0.6081 0.2162 3.1848 C.3 1 UNK 0.0943
11 C4 -0.3690 2.6371 0.5077 C.3 1 UNK 0.0499
12 C5 -1.3228 -0.6946 0.1318 C.ar 1 UNK 0.0550
13 C6 1.1756 0.8200 -1.1412 C.ar 1 UNK 0.0454
14 C7 -0.7102 2.4311 -0.9500 C.2 1 UNK 0.2625
15 C8 2.1869 -0.5246 0.5923 C.ar 1 UNK -0.0299
16 C9 -1.1037 -2.0393 -0.1542 C.ar 1 UNK 0.0527
17 C10 -2.5038 -0.0736 -0.2659 C.ar 1 UNK -0.0486
18 C11 2.3116 0.6214 -1.9395 C.ar 1 UNK -0.0385
19 C12 3.3375 -0.6679 -0.1862 C.ar 1 UNK 0.0416
20 C13 3.3920 -0.1127 -1.4588 C.ar 1 UNK -0.0416
21 C14 -2.0728 -2.7686 -0.8431 C.ar 1 UNK -0.0428
22 C15 -3.4729 -0.8029 -0.9548 C.ar 1 UNK -0.0611
23 C16 -3.2574 -2.1504 -1.2436 C.ar 1 UNK -0.0604
24 H -1.7888 1.4936 1.0951 H 1 UNK 0.2079
25 H1 0.0841 1.6773 -2.6558 H 1 UNK 0.1550
26 H2 -1.0796 2.3070 3.1964 H 1 UNK 0.0838
27 H3 0.5533 2.0268 2.8552 H 1 UNK 0.0838
28 H4 -0.0607 0.0577 4.0904 H 1 UNK 0.0616
29 H5 -1.6296 -0.0094 3.4096 H 1 UNK 0.0616
30 H6 0.6881 2.7683 0.6089 H 1 UNK 0.0914
31 H7 -0.8791 3.5059 0.8680 H 1 UNK 0.0914
32 H8 2.1545 -0.9540 1.5302 H 1 UNK 0.0638
33 H9 -2.6617 0.9235 -0.0516 H 1 UNK 0.0624
34 H10 2.3466 1.0223 -2.8898 H 1 UNK 0.0637
35 H11 4.2307 -0.2442 -2.0456 H 1 UNK 0.0633
36 H12 -1.9134 -3.7656 -1.0565 H 1 UNK 0.0632
37 H13 -4.3494 -0.3455 -1.2508 H 1 UNK 0.0618
38 H14 -3.9743 -2.6900 -1.7535 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 16 1
2 2 19 1
3 3 7 1
4 3 10 1
5 4 14 2
6 5 7 1
7 5 8 1
8 5 11 1
9 6 13 1
10 6 14 am
11 7 9 1
12 7 12 1
13 8 10 1
14 9 13 ar
15 9 15 ar
16 11 14 1
17 12 16 ar
18 12 17 ar
19 13 18 ar
20 15 19 ar
21 16 21 ar
22 17 22 ar
23 18 20 ar
24 19 20 ar
25 21 23 ar
26 22 23 ar
27 5 24 1
28 6 25 1
29 8 26 1
30 8 27 1
31 10 28 1
32 10 29 1
33 11 30 1
34 11 31 1
35 15 32 1
36 17 33 1
37 18 34 1
38 20 35 1
39 21 36 1
40 22 37 1
41 23 38 1
@<TRIPOS>MOLECULE
FDBD01225
29 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br -0.7568 -4.4569 0.8210 Br 1 UNK -0.0503
2 O -2.4400 3.4938 -0.5796 O.2 1 UNK -0.2734
3 N -2.4198 1.2084 -0.7199 N.am 1 UNK -0.2834
4 N1 0.0858 1.9496 0.7942 N.2 1 UNK -0.2718
5 N2 1.9124 -0.5016 -0.8898 N.ar 1 UNK -0.2534
6 C -0.7064 -0.3230 0.2402 C.ar 1 UNK 0.0243
7 C1 -1.9442 -0.0739 -0.3754 C.ar 1 UNK 0.0428
8 C2 0.3276 0.7435 0.4073 C.2 1 UNK 0.0932
9 C3 -0.3698 -1.6349 0.6128 C.ar 1 UNK -0.0367
10 C4 -1.2704 2.3181 1.1373 C.3 1 UNK 0.1168
11 C5 1.7456 0.4233 0.0743 C.ar 1 UNK 0.0893
12 C6 -2.7746 -1.1564 -0.7028 C.ar 1 UNK -0.0388
13 C7 -2.0674 2.4062 -0.1369 C.2 1 UNK 0.2386
14 C8 -1.2283 -2.6952 0.3248 C.ar 1 UNK 0.0186
15 C9 -2.4219 -2.4584 -0.3484 C.ar 1 UNK -0.0460
16 C10 2.7682 1.0623 0.7433 C.ar 1 UNK -0.0342
17 C11 4.0712 0.7246 0.3946 C.ar 1 UNK -0.0583
18 C12 3.1927 -0.8040 -1.2017 C.ar 1 UNK 0.0283
19 C13 4.2961 -0.2254 -0.5955 C.ar 1 UNK -0.0436
20 H -3.0731 1.2524 -1.4551 H 1 UNK 0.1549
21 H1 0.5199 -1.8154 1.1036 H 1 UNK 0.0636
22 H2 -1.2742 3.2659 1.6338 H 1 UNK 0.0605
23 H3 -1.6984 1.5886 1.7927 H 1 UNK 0.0605
24 H4 -3.6564 -0.9873 -1.2116 H 1 UNK 0.0637
25 H5 -3.0461 -3.2453 -0.5855 H 1 UNK 0.0629
26 H6 2.5739 1.7641 1.4746 H 1 UNK 0.0639
27 H7 4.8682 1.1773 0.8688 H 1 UNK 0.0619
28 H8 3.3583 -1.5093 -1.9366 H 1 UNK 0.0830
29 H9 5.2547 -0.4912 -0.8702 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 14 1
2 2 13 2
3 3 7 1
4 3 13 am
5 4 8 2
6 4 10 1
7 5 11 ar
8 5 18 ar
9 6 7 ar
10 6 8 1
11 6 9 ar
12 7 12 ar
13 8 11 1
14 9 14 ar
15 10 13 1
16 11 16 ar
17 12 15 ar
18 14 15 ar
19 16 17 ar
20 17 19 ar
21 18 19 ar
22 3 20 1
23 9 21 1
24 10 22 1
25 10 23 1
26 12 24 1
27 15 25 1
28 16 26 1
29 17 27 1
30 18 28 1
31 19 29 1
@<TRIPOS>MOLECULE
FDBD01226
36 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.4146 -1.2572 -2.2741 Cl 1 UNK -0.0829
2 S 2.7364 1.4899 -0.2549 S.2 1 UNK -0.0776
3 O 2.2897 -3.4901 -0.1562 O.2 1 UNK -0.2732
4 N 2.4698 -1.1710 -0.3262 N.am 1 UNK -0.2668
5 N1 -0.2288 -1.8961 1.0572 N.2 1 UNK -0.2733
6 C 0.5560 0.3076 0.4438 C.ar 1 UNK 0.0295
7 C1 1.8427 0.0487 -0.0124 C.ar 1 UNK 0.0836
8 C2 -0.4806 -0.7108 0.6187 C.2 1 UNK 0.0769
9 C3 1.4753 2.4631 0.3434 C.ar 1 UNK -0.0080
10 C4 0.3709 1.7156 0.6745 C.ar 1 UNK -0.0405
11 C5 1.6563 3.9279 0.4298 C.3 1 UNK -0.0242
12 C6 1.1220 -2.2216 1.4711 C.3 1 UNK 0.1170
13 C7 1.9884 -2.3608 0.2403 C.2 1 UNK 0.2413
14 C8 -1.8824 -0.3718 0.2638 C.ar 1 UNK 0.0189
15 C9 3.6020 -1.2642 -1.2514 C.3 1 UNK 0.0088
16 C10 1.2394 4.6517 -0.8548 C.3 1 UNK -0.0608
17 C11 -2.3894 -0.5847 -1.0169 C.ar 1 UNK 0.0501
18 C12 -2.6951 0.1735 1.2565 C.ar 1 UNK -0.0512
19 C13 -3.7127 -0.2512 -1.3060 C.ar 1 UNK -0.0427
20 C14 -4.0183 0.5070 0.9673 C.ar 1 UNK -0.0611
21 C15 -4.5271 0.2946 -0.3138 C.ar 1 UNK -0.0603
22 H -0.5005 2.1218 1.0496 H 1 UNK 0.0633
23 H1 2.6888 4.1347 0.6196 H 1 UNK 0.0316
24 H2 1.0296 4.2851 1.2201 H 1 UNK 0.0316
25 H3 1.1193 -3.1430 2.0150 H 1 UNK 0.0605
26 H4 1.5062 -1.4462 2.1004 H 1 UNK 0.0605
27 H5 3.8581 -0.2860 -1.6014 H 1 UNK 0.0433
28 H6 3.3332 -1.8815 -2.0830 H 1 UNK 0.0433
29 H7 4.4416 -1.6932 -0.7455 H 1 UNK 0.0433
30 H8 1.8492 4.3159 -1.6674 H 1 UNK 0.0233
31 H9 1.3652 5.7065 -0.7267 H 1 UNK 0.0233
32 H10 0.2127 4.4381 -1.0674 H 1 UNK 0.0233
33 H11 -2.3182 0.3303 2.2043 H 1 UNK 0.0625
34 H12 -4.0891 -0.4083 -2.2540 H 1 UNK 0.0632
35 H13 -4.6208 0.9109 1.7013 H 1 UNK 0.0618
36 H14 -5.5061 0.5413 -0.5276 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 17 1
2 2 7 ar
3 2 9 ar
4 3 13 2
5 4 7 1
6 4 13 am
7 4 15 1
8 5 8 2
9 5 12 1
10 6 7 ar
11 6 8 1
12 6 10 ar
13 8 14 1
14 9 10 ar
15 9 11 1
16 11 16 1
17 12 13 1
18 14 17 ar
19 14 18 ar
20 17 19 ar
21 18 20 ar
22 19 21 ar
23 20 21 ar
24 10 22 1
25 11 23 1
26 11 24 1
27 12 25 1
28 12 26 1
29 15 27 1
30 15 28 1
31 15 29 1
32 16 30 1
33 16 31 1
34 16 32 1
35 18 33 1
36 19 34 1
37 20 35 1
38 21 36 1
@<TRIPOS>MOLECULE
FDBD01227
10 9 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.4160 -1.4673 0.5720 Cl 1 UNK -0.0757
2 Cl1 -0.6398 0.0461 -1.7913 Cl 1 UNK -0.0757
3 Cl2 -1.4294 1.4355 0.6414 Cl 1 UNK -0.0757
4 O 1.5921 1.1591 0.0460 O.3 1 UNK -0.5045
5 O1 1.5653 -1.1753 0.0442 O.3 1 UNK -0.5045
6 C 0.8923 -0.0006 0.4897 C.3 1 UNK 0.2746
7 C1 -0.5645 0.0025 -0.0022 C.3 1 UNK 0.2630
8 H 1.7852 1.2702 -0.8641 H 1 UNK 0.2873
9 H1 1.2234 -2.0209 0.2587 H 1 UNK 0.2873
10 H2 0.8745 0.0091 1.5595 H 1 UNK 0.1239
@<TRIPOS>BOND
1 1 7 1
2 2 7 1
3 3 7 1
4 4 6 1
5 5 6 1
6 6 7 1
7 4 8 1
8 5 9 1
9 6 10 1
@<TRIPOS>MOLECULE
FDBD01228
33 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 0.8975 -4.4177 0.9876 Cl 1 UNK -0.0835
2 F -2.7527 1.6447 1.4910 F 1 UNK -0.2048
3 O 2.1827 3.4721 -0.3010 O.2 1 UNK -0.2732
4 N 2.3728 1.1673 -0.5867 N.am 1 UNK -0.2723
5 N1 -0.2391 1.7352 0.8548 N.2 1 UNK -0.2733
6 C 0.6915 -0.4701 0.2876 C.ar 1 UNK 0.0234
7 C1 1.9675 -0.1653 -0.2303 C.ar 1 UNK 0.0453
8 C2 -0.3999 0.5446 0.3846 C.2 1 UNK 0.0778
9 C3 1.0866 2.1097 1.2998 C.3 1 UNK 0.1169
10 C4 -1.7634 0.1858 -0.1019 C.ar 1 UNK 0.0357
11 C5 1.9141 2.3224 0.0573 C.2 1 UNK 0.2410
12 C6 0.3753 -1.7842 0.6780 C.ar 1 UNK -0.0324
13 C7 2.8686 -1.2332 -0.4125 C.ar 1 UNK -0.0383
14 C8 3.3729 1.3226 -1.6430 C.3 1 UNK 0.0084
15 C9 1.2981 -2.8127 0.5153 C.ar 1 UNK 0.0417
16 C10 2.5397 -2.5395 -0.0415 C.ar 1 UNK -0.0416
17 C11 -2.8808 0.7648 0.4874 C.ar 1 UNK 0.1325
18 C12 -1.9008 -0.7255 -1.1422 C.ar 1 UNK -0.0498
19 C13 -4.1546 0.4276 0.0295 C.ar 1 UNK -0.0258
20 C14 -3.1746 -1.0626 -1.5999 C.ar 1 UNK -0.0610
21 C15 -4.3014 -0.4861 -1.0140 C.ar 1 UNK -0.0590
22 H 1.5101 1.3288 1.8962 H 1 UNK 0.0605
23 H1 1.0564 2.9953 1.8996 H 1 UNK 0.0605
24 H2 -0.5494 -1.9871 1.0888 H 1 UNK 0.0639
25 H3 3.7936 -1.0460 -0.8300 H 1 UNK 0.0637
26 H4 3.6251 0.3613 -2.0395 H 1 UNK 0.0433
27 H5 4.2501 1.7830 -1.2387 H 1 UNK 0.0433
28 H6 2.9750 1.9371 -2.4234 H 1 UNK 0.0433
29 H7 3.2208 -3.3021 -0.1817 H 1 UNK 0.0633
30 H8 -1.0651 -1.1504 -1.5736 H 1 UNK 0.0625
31 H9 -4.9884 0.8542 0.4629 H 1 UNK 0.0646
32 H10 -3.2833 -1.7386 -2.3721 H 1 UNK 0.0618
33 H11 -5.2438 -0.7356 -1.3526 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 15 1
2 2 17 1
3 3 11 2
4 4 7 1
5 4 11 am
6 4 14 1
7 5 8 2
8 5 9 1
9 6 7 ar
10 6 8 1
11 6 12 ar
12 7 13 ar
13 8 10 1
14 9 11 1
15 10 17 ar
16 10 18 ar
17 12 15 ar
18 13 16 ar
19 15 16 ar
20 17 19 ar
21 18 20 ar
22 19 21 ar
23 20 21 ar
24 9 22 1
25 9 23 1
26 12 24 1
27 13 25 1
28 14 26 1
29 14 27 1
30 14 28 1
31 16 29 1
32 18 30 1
33 19 31 1
34 20 32 1
35 21 33 1
@<TRIPOS>MOLECULE
FDBD01229
24 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -3.5842 -0.4594 0.1201 N.4 1 UNK 0.2208
2 C -2.2228 -0.1767 -0.3441 C.3 1 UNK -0.0232
3 C1 -1.2239 -0.4571 0.7933 C.3 1 UNK 0.0152
4 C2 0.2170 -0.2338 0.4014 C.ar 1 UNK -0.0421
5 C3 -2.1704 1.2731 -0.8263 C.3 1 UNK -0.0214
6 C4 0.9466 -1.2850 -0.1310 C.ar 1 UNK -0.0584
7 C5 0.7835 1.0181 0.5807 C.ar 1 UNK -0.0584
8 C6 2.2777 -1.0789 -0.4933 C.ar 1 UNK -0.0615
9 C7 2.1147 1.2242 0.2181 C.ar 1 UNK -0.0615
10 C8 2.8617 0.1756 -0.3189 C.ar 1 UNK -0.0617
11 H -3.6387 -1.4243 0.4464 H 1 UNK 0.1997
12 H1 -4.2407 -0.3228 -0.6485 H 1 UNK 0.1997
13 H2 -3.8205 0.1722 0.8854 H 1 UNK 0.1997
14 H3 -1.9513 -0.8106 -1.1623 H 1 UNK 0.0850
15 H4 -1.3371 -1.4761 1.0993 H 1 UNK 0.0368
16 H5 -1.4449 0.2317 1.5817 H 1 UNK 0.0368
17 H6 -2.4390 1.9263 -0.0225 H 1 UNK 0.0284
18 H7 -2.8564 1.4044 -1.6369 H 1 UNK 0.0284
19 H8 -1.1792 1.5034 -1.1570 H 1 UNK 0.0284
20 H9 0.5094 -2.2111 -0.2581 H 1 UNK 0.0620
21 H10 0.2262 1.7902 0.9785 H 1 UNK 0.0620
22 H11 2.8304 -1.8547 -0.8904 H 1 UNK 0.0618
23 H12 2.5469 2.1524 0.3471 H 1 UNK 0.0618
24 H13 3.8465 0.3281 -0.5871 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 2 5 1
4 3 4 1
5 4 6 ar
6 4 7 ar
7 6 8 ar
8 7 9 ar
9 8 10 ar
10 9 10 ar
11 1 11 1
12 1 12 1
13 1 13 1
14 2 14 1
15 3 15 1
16 3 16 1
17 5 17 1
18 5 18 1
19 5 19 1
20 6 20 1
21 7 21 1
22 8 22 1
23 9 23 1
24 10 24 1
@<TRIPOS>MOLECULE
FDBD01230
27 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -3.2594 0.1452 -0.0484 N.4 1 UNK 0.2270
2 C -1.8554 0.2856 -0.4459 C.3 1 UNK -0.0217
3 C1 -0.9478 -0.2401 0.6811 C.3 1 UNK 0.0152
4 C2 0.5243 -0.1763 0.3513 C.ar 1 UNK -0.0421
5 C3 -1.5928 1.7557 -0.7726 C.3 1 UNK -0.0213
6 C4 1.1290 -1.2584 -0.2684 C.ar 1 UNK -0.0584
7 C5 1.2439 0.9629 0.6746 C.ar 1 UNK -0.0584
8 C6 -3.5611 -1.2371 0.2840 C.3 1 UNK -0.0446
9 C7 2.4890 -1.1997 -0.5727 C.ar 1 UNK -0.0615
10 C8 2.6039 1.0217 0.3702 C.ar 1 UNK -0.0615
11 C9 3.2264 -0.0596 -0.2534 C.ar 1 UNK -0.0617
12 H -3.8574 0.4428 -0.8192 H 1 UNK 0.2013
13 H1 -3.4281 0.7254 0.7734 H 1 UNK 0.2013
14 H2 -1.6382 -0.2941 -1.3186 H 1 UNK 0.0851
15 H3 -1.2068 -1.2598 0.8761 H 1 UNK 0.0368
16 H4 -1.1064 0.3899 1.5313 H 1 UNK 0.0368
17 H5 -1.8039 2.3555 0.0879 H 1 UNK 0.0284
18 H6 -2.2230 2.0592 -1.5823 H 1 UNK 0.0284
19 H7 -0.5676 1.8813 -1.0522 H 1 UNK 0.0284
20 H8 0.5785 -2.0994 -0.5024 H 1 UNK 0.0620
21 H9 0.7782 1.7599 1.1360 H 1 UNK 0.0620
22 H10 -3.3875 -1.8557 -0.5716 H 1 UNK 0.0777
23 H11 -4.5862 -1.3172 0.5800 H 1 UNK 0.0777
24 H12 -2.9317 -1.5561 1.0883 H 1 UNK 0.0777
25 H13 2.9496 -1.9997 -1.0340 H 1 UNK 0.0618
26 H14 3.1495 1.8652 0.6064 H 1 UNK 0.0618
27 H15 4.2326 -0.0161 -0.4785 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 2 1
2 1 8 1
3 2 3 1
4 2 5 1
5 3 4 1
6 4 6 ar
7 4 7 ar
8 6 9 ar
9 7 10 ar
10 9 11 ar
11 10 11 ar
12 1 12 1
13 1 13 1
14 2 14 1
15 3 15 1
16 3 16 1
17 5 17 1
18 5 18 1
19 5 19 1
20 6 20 1
21 7 21 1
22 8 22 1
23 8 23 1
24 8 24 1
25 9 25 1
26 10 26 1
27 11 27 1
@<TRIPOS>MOLECULE
FDBD01231
54 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I -0.5369 2.3859 -1.1336 I 1 UNK -0.0410
2 I1 1.2414 -3.4510 -0.8505 I 1 UNK -0.0411
3 I2 5.2883 1.0236 0.0859 I 1 UNK -0.0399
4 O -3.2873 -1.7660 2.1056 O.3 1 UNK -0.3869
5 O1 -4.5461 0.6014 2.4071 O.3 1 UNK -0.3865
6 O2 -4.4417 2.6497 0.5226 O.3 1 UNK -0.3869
7 O3 -6.2750 1.7300 -1.3033 O.3 1 UNK -0.3924
8 O4 -3.7943 -3.7244 -0.6451 O.2 1 UNK -0.2990
9 O5 -1.0094 -1.0150 -2.3872 O.2 1 UNK -0.2701
10 O6 2.8467 4.6352 0.8827 O.2 1 UNK -0.2756
11 O7 3.9251 -2.3313 2.0816 O.2 1 UNK -0.2758
12 N -1.4934 -1.0777 -0.1200 N.am 1 UNK -0.2993
13 N1 2.5974 2.7122 -0.4607 N.am 1 UNK -0.2728
14 N2 4.0078 -1.9171 -0.2361 N.am 1 UNK -0.2840
15 C -3.7521 -1.1030 0.9211 C.3 1 UNK 0.1084
16 C1 -3.7800 0.4119 1.2093 C.3 1 UNK 0.1111
17 C2 -2.8565 -1.5282 -0.2500 C.3 1 UNK 0.1070
18 C3 -4.3695 1.2894 0.0924 C.3 1 UNK 0.1065
19 C4 -5.7838 0.8561 -0.2913 C.3 1 UNK 0.0727
20 C5 -2.8067 -3.0376 -0.3953 C.2 1 UNK 0.1430
21 C6 -0.6726 -0.8557 -1.2169 C.2 1 UNK 0.2468
22 C7 0.7145 -0.4184 -0.9138 C.ar 1 UNK 0.0665
23 C8 0.9935 0.9347 -0.8321 C.ar 1 UNK 0.0490
24 C9 2.2959 1.3453 -0.5476 C.ar 1 UNK 0.0648
25 C10 1.6969 -1.3738 -0.7203 C.ar 1 UNK 0.0488
26 C11 2.9993 -0.9632 -0.4358 C.ar 1 UNK 0.0625
27 C12 3.2987 0.3963 -0.3495 C.ar 1 UNK 0.0580
28 C13 3.1166 3.3983 -1.6802 C.3 1 UNK 0.0083
29 C14 2.5143 3.4532 0.7639 C.2 1 UNK 0.2165
30 C15 4.3949 -2.5180 0.9639 C.2 1 UNK 0.2141
31 C16 1.9500 2.7527 1.9787 C.3 1 UNK 0.0127
32 C17 5.5241 -3.4954 0.7544 C.3 1 UNK 0.0125
33 H -3.8422 -1.5093 2.8587 H 1 UNK 0.2100
34 H1 -4.1793 0.0503 3.1161 H 1 UNK 0.2100
35 H2 -3.5566 2.9566 0.7743 H 1 UNK 0.2100
36 H3 -7.1732 1.4624 -1.5535 H 1 UNK 0.2095
37 H4 -1.1306 -0.9214 0.7818 H 1 UNK 0.1498
38 H5 4.5032 -2.1973 -1.0394 H 1 UNK 0.1549
39 H6 -4.7485 -1.3752 0.6420 H 1 UNK 0.0643
40 H7 -2.7617 0.7284 1.2977 H 1 UNK 0.0646
41 H8 -3.3032 -1.0696 -1.1074 H 1 UNK 0.0601
42 H9 -3.7234 1.1825 -0.7538 H 1 UNK 0.0643
43 H10 -5.7640 -0.1475 -0.6619 H 1 UNK 0.0584
44 H11 -6.4218 0.8996 0.5666 H 1 UNK 0.0584
45 H12 -1.8973 -3.5113 -0.2784 H 1 UNK 0.1047
46 H13 3.1151 2.7137 -2.5025 H 1 UNK 0.0433
47 H14 4.1153 3.7377 -1.5005 H 1 UNK 0.0433
48 H15 2.4916 4.2354 -1.9118 H 1 UNK 0.0433
49 H16 1.9504 3.4255 2.8107 H 1 UNK 0.0323
50 H17 2.5523 1.8991 2.2100 H 1 UNK 0.0323
51 H18 0.9479 2.4376 1.7753 H 1 UNK 0.0323
52 H19 5.7937 -3.9352 1.6919 H 1 UNK 0.0323
53 H20 6.3690 -2.9819 0.3452 H 1 UNK 0.0323
54 H21 5.2108 -4.2626 0.0775 H 1 UNK 0.0323
@<TRIPOS>BOND
1 1 23 1
2 2 25 1
3 3 27 1
4 4 15 1
5 5 16 1
6 6 18 1
7 7 19 1
8 8 20 2
9 9 21 2
10 10 29 2
11 11 30 2
12 12 17 1
13 12 21 am
14 13 24 1
15 13 28 1
16 13 29 am
17 14 26 1
18 14 30 am
19 15 16 1
20 15 17 1
21 16 18 1
22 17 20 1
23 18 19 1
24 21 22 1
25 22 23 ar
26 22 25 ar
27 23 24 ar
28 24 27 ar
29 25 26 ar
30 26 27 ar
31 29 31 1
32 30 32 1
33 4 33 1
34 5 34 1
35 6 35 1
36 7 36 1
37 12 37 1
38 14 38 1
39 15 39 1
40 16 40 1
41 17 41 1
42 18 42 1
43 19 43 1
44 19 44 1
45 20 45 1
46 28 46 1
47 28 47 1
48 28 48 1
49 31 49 1
50 31 50 1
51 31 51 1
52 32 52 1
53 32 53 1
54 32 54 1
@<TRIPOS>MOLECULE
FDBD01232
32 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.7090 -1.5937 0.3547 O.3 1 UNK -0.3611
2 N 2.7111 0.3546 -0.2279 N.4 1 UNK 0.2387
3 C 1.2917 0.7623 -0.0625 C.3 1 UNK 0.0071
4 C1 0.3666 -0.4375 -0.4220 C.3 1 UNK 0.1260
5 C2 2.9913 -0.8585 0.5569 C.3 1 UNK -0.0078
6 C3 2.0599 -1.9825 0.1347 C.3 1 UNK 0.0886
7 C4 0.9502 1.9738 -0.9463 C.3 1 UNK -0.0188
8 C5 -1.1040 -0.1770 -0.1627 C.ar 1 UNK -0.0135
9 C6 3.6544 1.4072 0.1596 C.3 1 UNK -0.0427
10 C7 -2.0702 -0.8032 -0.9483 C.ar 1 UNK -0.0559
11 C8 -1.4873 0.6882 0.8607 C.ar 1 UNK -0.0559
12 C9 -3.4234 -0.5636 -0.7098 C.ar 1 UNK -0.0614
13 C10 -2.8405 0.9279 1.0991 C.ar 1 UNK -0.0614
14 C11 -3.8087 0.3020 0.3140 C.ar 1 UNK -0.0617
15 H 2.8436 0.1705 -1.2223 H 1 UNK 0.2035
16 H1 1.1371 1.0483 0.9569 H 1 UNK 0.0877
17 H2 0.5192 -0.5889 -1.4702 H 1 UNK 0.0703
18 H3 2.8446 -0.6492 1.5959 H 1 UNK 0.0837
19 H4 4.0034 -1.1601 0.3848 H 1 UNK 0.0837
20 H5 2.2047 -2.1932 -0.9043 H 1 UNK 0.0614
21 H6 2.2755 -2.8572 0.7120 H 1 UNK 0.0614
22 H7 1.0957 1.7173 -1.9748 H 1 UNK 0.0285
23 H8 1.5880 2.7937 -0.6895 H 1 UNK 0.0285
24 H9 -0.0707 2.2533 -0.7894 H 1 UNK 0.0285
25 H10 3.5393 1.6235 1.2012 H 1 UNK 0.0778
26 H11 3.4580 2.2902 -0.4119 H 1 UNK 0.0778
27 H12 4.6546 1.0764 -0.0276 H 1 UNK 0.0778
28 H13 -1.7846 -1.4435 -1.7056 H 1 UNK 0.0621
29 H14 -0.7706 1.1510 1.4414 H 1 UNK 0.0621
30 H15 -4.1396 -1.0267 -1.2908 H 1 UNK 0.0618
31 H16 -3.1254 1.5684 1.8565 H 1 UNK 0.0618
32 H17 -4.8099 0.4793 0.4905 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 4 1
2 1 6 1
3 2 3 1
4 2 5 1
5 2 9 1
6 3 4 1
7 3 7 1
8 4 8 1
9 5 6 1
10 8 10 ar
11 8 11 ar
12 10 12 ar
13 11 13 ar
14 12 14 ar
15 13 14 ar
16 2 15 1
17 3 16 1
18 4 17 1
19 5 18 1
20 5 19 1
21 6 20 1
22 6 21 1
23 7 22 1
24 7 23 1
25 7 24 1
26 9 25 1
27 9 26 1
28 9 27 1
29 10 28 1
30 11 29 1
31 12 30 1
32 13 31 1
33 14 32 1
@<TRIPOS>MOLECULE
FDBD01233
43 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.1533 -0.7351 -1.3375 O.3 1 UNK -0.4855
2 O1 -2.0783 0.3011 -3.0557 O.3 1 UNK -0.3831
3 O2 1.6580 0.8653 0.0354 O.3 1 UNK -0.4843
4 N -3.0290 0.1149 0.5181 N.4 1 UNK 0.2307
5 C -2.6648 0.7023 -0.7641 C.3 1 UNK -0.0035
6 C1 -2.4692 -0.3597 -1.8487 C.3 1 UNK 0.1285
7 C2 -3.1536 1.1410 1.5444 C.3 1 UNK -0.0283
8 C3 -1.4050 -1.3962 -1.4953 C.3 1 UNK 0.1206
9 C4 -1.8334 1.8889 1.7077 C.3 1 UNK -0.0219
10 C5 -3.5840 0.4957 2.8579 C.3 1 UNK -0.0219
11 C6 0.7258 -1.2871 -0.4447 C.ar 1 UNK 0.1620
12 C7 1.6309 -0.4812 0.2391 C.ar 1 UNK 0.1624
13 C8 0.7028 -2.6619 -0.2311 C.ar 1 UNK -0.0163
14 C9 2.5215 -1.0561 1.1458 C.ar 1 UNK -0.0163
15 C10 1.5934 -3.2365 0.6757 C.ar 1 UNK -0.0581
16 C11 2.5027 -2.4336 1.3640 C.ar 1 UNK -0.0581
17 C12 2.9140 1.5206 0.2003 C.3 1 UNK 0.1077
18 C13 2.9819 2.6727 -0.7464 C.2 1 UNK -0.0542
19 C14 3.1396 3.9449 -0.3649 C.2 1 UNK -0.0995
20 H -2.7462 0.9634 -3.2926 H 1 UNK 0.2102
21 H1 -2.3081 -0.5505 0.7972 H 1 UNK 0.2017
22 H2 -3.9285 -0.3552 0.4170 H 1 UNK 0.2017
23 H3 -1.7519 1.2480 -0.6468 H 1 UNK 0.0841
24 H4 -3.4638 1.3442 -1.0715 H 1 UNK 0.0841
25 H5 -3.3957 -0.8844 -1.9546 H 1 UNK 0.0681
26 H6 -3.8983 1.8511 1.2509 H 1 UNK 0.0845
27 H7 -1.6701 -1.8865 -0.5820 H 1 UNK 0.0725
28 H8 -1.3348 -2.1251 -2.2755 H 1 UNK 0.0725
29 H9 -1.0680 1.2014 2.0018 H 1 UNK 0.0284
30 H10 -1.9418 2.6443 2.4577 H 1 UNK 0.0284
31 H11 -1.5647 2.3454 0.7780 H 1 UNK 0.0284
32 H12 -2.8471 -0.2175 3.1632 H 1 UNK 0.0284
33 H13 -4.5234 0.0019 2.7217 H 1 UNK 0.0284
34 H14 -3.6834 1.2501 3.6102 H 1 UNK 0.0284
35 H15 0.0293 -3.2542 -0.7417 H 1 UNK 0.0655
36 H16 3.1944 -0.4622 1.6552 H 1 UNK 0.0655
37 H17 1.5795 -4.2557 0.8373 H 1 UNK 0.0619
38 H18 3.1617 -2.8588 2.0348 H 1 UNK 0.0619
39 H19 3.7080 0.8348 -0.0099 H 1 UNK 0.0742
40 H20 3.0130 1.8700 1.2068 H 1 UNK 0.0742
41 H21 2.9024 2.4757 -1.7563 H 1 UNK 0.0600
42 H22 3.2224 4.1766 0.6373 H 1 UNK 0.0533
43 H23 3.1785 4.6948 -1.0728 H 1 UNK 0.0533
@<TRIPOS>BOND
1 1 8 1
2 1 11 1
3 2 6 1
4 3 12 1
5 3 17 1
6 4 5 1
7 4 7 1
8 5 6 1
9 6 8 1
10 7 9 1
11 7 10 1
12 11 12 ar
13 11 13 ar
14 12 14 ar
15 13 15 ar
16 14 16 ar
17 15 16 ar
18 17 18 1
19 18 19 2
20 2 20 1
21 4 21 1
22 4 22 1
23 5 23 1
24 5 24 1
25 6 25 1
26 7 26 1
27 8 27 1
28 8 28 1
29 9 29 1
30 9 30 1
31 9 31 1
32 10 32 1
33 10 33 1
34 10 34 1
35 13 35 1
36 14 36 1
37 15 37 1
38 16 38 1
39 17 39 1
40 17 40 1
41 18 41 1
42 19 42 1
43 19 43 1
@<TRIPOS>MOLECULE
FDBD01234
30 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.4009 2.2821 0.1007 S.O2 1 UNK 0.0746
2 O -1.1139 3.1820 0.9995 O.2 1 UNK -0.1499
3 O1 -0.0669 2.7476 -1.2398 O.2 1 UNK -0.1499
4 N 1.0302 1.7512 0.8998 N.pl3 1 UNK -0.1836
5 N1 1.7323 -0.4930 1.0884 N.ar 1 UNK -0.2185
6 N2 2.3186 0.8216 -0.8442 N.ar 1 UNK -0.2217
7 N3 -3.5870 -2.7175 -0.3590 N.pl3 1 UNK -0.3580
8 C -1.3362 0.8140 -0.0343 C.ar 1 UNK 0.1087
9 C1 -2.2224 0.4558 0.9816 C.ar 1 UNK -0.0333
10 C2 -1.1974 -0.0009 -1.1580 C.ar 1 UNK -0.0333
11 C3 -2.8308 -1.5319 -0.2494 C.ar 1 UNK 0.0247
12 C4 -2.9696 -0.7172 0.8740 C.ar 1 UNK -0.0392
13 C5 -1.9446 -1.1737 -1.2655 C.ar 1 UNK -0.0392
14 C6 1.7357 0.6259 0.3481 C.ar 1 UNK 0.2349
15 C7 2.4032 -1.5280 0.5419 C.ar 1 UNK 0.0433
16 C8 3.0480 -1.4660 -0.6767 C.ar 1 UNK -0.0224
17 C9 2.9716 -0.2538 -1.3316 C.ar 1 UNK 0.0329
18 C10 2.4302 -2.7982 1.3244 C.3 1 UNK -0.0222
19 H 1.3556 2.2050 1.7106 H 1 UNK 0.1767
20 H1 -4.2125 -2.9705 0.3580 H 1 UNK 0.1423
21 H2 -3.4894 -3.2921 -1.1525 H 1 UNK 0.1423
22 H3 -2.3253 1.0586 1.8129 H 1 UNK 0.0638
23 H4 -0.5419 0.2640 -1.9097 H 1 UNK 0.0638
24 H5 -3.6251 -0.9822 1.6257 H 1 UNK 0.0636
25 H6 -1.8419 -1.7765 -2.0968 H 1 UNK 0.0636
26 H7 3.5543 -2.2735 -1.0724 H 1 UNK 0.0651
27 H8 3.4407 -0.1647 -2.2465 H 1 UNK 0.0831
28 H9 1.8846 -2.6675 2.2355 H 1 UNK 0.0293
29 H10 3.4437 -3.0569 1.5496 H 1 UNK 0.0293
30 H11 1.9816 -3.5810 0.7492 H 1 UNK 0.0293
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 4 1
4 1 8 1
5 4 14 1
6 5 14 ar
7 5 15 ar
8 6 14 ar
9 6 17 ar
10 7 11 1
11 8 9 ar
12 8 10 ar
13 9 12 ar
14 10 13 ar
15 11 12 ar
16 11 13 ar
17 15 16 ar
18 15 18 1
19 16 17 ar
20 4 19 1
21 7 20 1
22 7 21 1
23 9 22 1
24 10 23 1
25 12 24 1
26 13 25 1
27 16 26 1
28 17 27 1
29 18 28 1
30 18 29 1
31 18 30 1
@<TRIPOS>MOLECULE
FDBD01235
33 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.6325 2.2834 0.1558 S.O2 1 UNK 0.0746
2 O -1.4523 3.1825 0.9595 O.2 1 UNK -0.1499
3 O1 -0.1471 2.7447 -1.1392 O.2 1 UNK -0.1499
4 N 0.6989 1.7680 1.1202 N.pl3 1 UNK -0.1836
5 N1 1.3895 -0.4700 1.4030 N.ar 1 UNK -0.2185
6 N2 2.1890 0.8394 -0.4554 N.ar 1 UNK -0.2185
7 N3 -3.7069 -2.7432 -0.6435 N.pl3 1 UNK -0.3580
8 C -1.5349 0.8074 -0.0789 C.ar 1 UNK 0.1087
9 C1 -2.5316 0.4476 0.8285 C.ar 1 UNK -0.0333
10 C2 -1.2595 -0.0122 -1.1736 C.ar 1 UNK -0.0333
11 C3 1.4722 0.6454 0.6619 C.ar 1 UNK 0.2352
12 C4 -2.9772 -1.5511 -0.4533 C.ar 1 UNK 0.0247
13 C5 -3.2526 -0.7317 0.6412 C.ar 1 UNK -0.0392
14 C6 -1.9807 -1.1915 -1.3607 C.ar 1 UNK -0.0392
15 C7 2.1268 -1.5028 0.9446 C.ar 1 UNK 0.0436
16 C8 2.9017 -0.2336 -0.8567 C.ar 1 UNK 0.0436
17 C9 2.9095 -1.4418 -0.1902 C.ar 1 UNK -0.0194
18 C10 2.0709 -2.7684 1.7324 C.3 1 UNK -0.0222
19 C11 3.7169 -0.0720 -2.0956 C.3 1 UNK -0.0222
20 H 0.9238 2.2287 1.9607 H 1 UNK 0.1767
21 H1 -4.4103 -2.9973 -0.0032 H 1 UNK 0.1423
22 H2 -3.5128 -3.3211 -1.4165 H 1 UNK 0.1423
23 H3 -2.7355 1.0539 1.6383 H 1 UNK 0.0638
24 H4 -0.5223 0.2539 -1.8450 H 1 UNK 0.0638
25 H5 -3.9898 -0.9979 1.3125 H 1 UNK 0.0636
26 H6 -1.7770 -1.7979 -2.1705 H 1 UNK 0.0636
27 H7 3.4645 -2.2473 -0.5190 H 1 UNK 0.0653
28 H8 1.4212 -2.6372 2.5724 H 1 UNK 0.0293
29 H9 3.0528 -3.0180 2.0765 H 1 UNK 0.0293
30 H10 1.6985 -3.5577 1.1134 H 1 UNK 0.0293
31 H11 3.5930 0.9199 -2.4772 H 1 UNK 0.0293
32 H12 3.3936 -0.7797 -2.8301 H 1 UNK 0.0293
33 H13 4.7488 -0.2403 -1.8680 H 1 UNK 0.0293
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 4 1
4 1 8 1
5 4 11 1
6 5 11 ar
7 5 15 ar
8 6 11 ar
9 6 16 ar
10 7 12 1
11 8 9 ar
12 8 10 ar
13 9 13 ar
14 10 14 ar
15 12 13 ar
16 12 14 ar
17 15 17 ar
18 15 18 1
19 16 17 ar
20 16 19 1
21 4 20 1
22 7 21 1
23 7 22 1
24 9 23 1
25 10 24 1
26 13 25 1
27 14 26 1
28 17 27 1
29 18 28 1
30 18 29 1
31 18 30 1
32 19 31 1
33 19 32 1
34 19 33 1
@<TRIPOS>MOLECULE
FDBD01236
35 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I 13.7551 3.6301 2.9209 I 1 UNK -0.0400
2 C 12.4555 3.2736 1.3755 C.ar 1 UNK 0.0569
3 C1 11.7986 4.3350 0.7459 C.ar 1 UNK 0.1545
4 C2 10.9252 4.0834 -0.3162 C.ar 1 UNK 0.0569
5 C3 10.6962 2.7712 -0.7370 C.ar 1 UNK -0.0416
6 H 10.0423 2.5849 -1.5133 H 1 UNK 0.0632
7 C4 11.3523 1.7115 -0.1070 C.ar 1 UNK -0.0393
8 C5 11.1104 0.2804 -0.5735 C.3 1 UNK 0.0261
9 H1 10.5337 0.2928 -1.4747 H 1 UNK 0.0374
10 H2 12.0497 -0.1983 -0.7564 H 1 UNK 0.0374
11 C6 10.3435 -0.4941 0.5145 C.3 1 UNK 0.0826
12 H3 10.8186 -0.3431 1.4613 H 1 UNK 0.0973
13 C7 10.3567 -1.9613 0.1959 C.2 1 UNK 0.4029
14 O 11.0972 -2.7064 0.8913 O.co2 1 UNK -0.2400
15 O1 9.6222 -2.3765 -0.7408 O.co2 1 UNK -0.2400
16 N 8.9612 0.0008 0.5956 N.4 1 UNK 0.2291
17 H4 8.4934 -0.1491 -0.2983 H 1 UNK 0.2003
18 H5 8.4623 -0.5027 1.3290 H 1 UNK 0.2003
19 H6 8.9691 0.9975 0.8123 H 1 UNK 0.2003
20 I1 9.9782 5.6329 -1.2679 I 1 UNK -0.0400
21 O2 12.0190 5.6440 1.1704 O.3 1 UNK -0.4539
22 C8 13.1006 6.2784 0.5565 C.ar 1 UNK 0.1307
23 C9 13.3312 7.6346 0.7974 C.ar 1 UNK -0.0026
24 H7 12.7045 8.1575 1.4290 H 1 UNK 0.0666
25 C10 14.4056 8.2872 0.1880 C.ar 1 UNK 0.0592
26 C11 15.2623 7.5820 -0.6624 C.ar 1 UNK 0.1432
27 C12 15.0384 6.2230 -0.9023 C.ar 1 UNK 0.0592
28 I2 16.2825 5.1612 -2.1382 I 1 UNK -0.0399
29 O3 16.3340 8.2297 -1.2677 O.3 1 UNK -0.5047
30 H8 16.4828 9.1406 -1.1060 H 1 UNK 0.2922
31 I3 14.7115 10.2819 0.5514 I 1 UNK -0.0399
32 C13 13.9588 5.5770 -0.2965 C.ar 1 UNK -0.0026
33 H9 13.7930 4.5750 -0.4795 H 1 UNK 0.0666
34 C14 12.2309 1.9623 0.9497 C.ar 1 UNK -0.0416
35 H10 12.7142 1.1786 1.4159 H 1 UNK 0.0632
@<TRIPOS>BOND
1 2 1 1
2 4 20 1
3 25 31 1
4 27 28 1
5 21 3 1
6 22 21 1
7 13 15 ar
8 13 14 ar
9 26 29 1
10 7 8 1
11 11 16 1
12 8 11 1
13 11 13 1
14 5 7 ar
15 34 7 ar
16 4 5 ar
17 2 34 ar
18 3 2 ar
19 3 4 ar
20 22 32 ar
21 23 22 ar
22 32 27 ar
23 25 23 ar
24 25 26 ar
25 27 26 ar
26 29 30 1
27 16 19 1
28 16 18 1
29 16 17 1
30 8 10 1
31 8 9 1
32 11 12 1
33 5 6 1
34 34 35 1
35 32 33 1
36 23 24 1
@<TRIPOS>MOLECULE
FDBD01237
67 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.6855 -3.3699 0.0247 O.3 1 UNK -0.3915
2 O1 5.6807 1.4528 2.3679 O.3 1 UNK -0.3918
3 O2 -7.3843 1.1684 -0.8260 O.co2 1 UNK -0.5498
4 O3 -6.4283 -0.8845 -0.6579 O.co2 1 UNK -0.5498
5 C -0.0620 -0.9320 0.4172 C.3 1 UNK -0.0299
6 C1 -1.0600 0.0790 -0.1942 C.3 1 UNK -0.0258
7 C2 1.2677 -1.0097 -0.3595 C.3 1 UNK -0.0083
8 C3 1.9218 0.4148 -0.3529 C.3 1 UNK -0.0299
9 C4 3.3176 0.4374 -1.0818 C.3 1 UNK -0.0258
10 C5 -2.2512 -0.1226 0.7744 C.3 1 UNK -0.0328
11 C6 4.2522 -0.6434 -0.4473 C.3 1 UNK -0.0307
12 C7 -0.4237 1.4727 -0.1317 C.3 1 UNK -0.0468
13 C8 0.9368 1.5082 -0.8461 C.3 1 UNK -0.0489
14 C9 2.2272 -2.0647 0.2252 C.3 1 UNK 0.0589
15 C10 -0.9115 -2.1869 0.6096 C.3 1 UNK -0.0491
16 C11 -2.3109 -1.6536 0.9664 C.3 1 UNK -0.0492
17 C12 3.6032 -2.0322 -0.4401 C.3 1 UNK -0.0232
18 C13 4.0268 1.8194 -0.9738 C.3 1 UNK -0.0448
19 C14 -1.4678 -0.2422 -1.6542 C.3 1 UNK -0.0590
20 C15 -3.5855 0.4731 0.3487 C.3 1 UNK -0.0402
21 C16 4.7255 -0.2665 0.9719 C.3 1 UNK -0.0234
22 C17 3.1553 0.1534 -2.5976 C.3 1 UNK -0.0590
23 C18 4.4630 2.1812 0.4405 C.3 1 UNK -0.0263
24 C19 5.3791 1.1112 1.0193 C.3 1 UNK 0.0555
25 C20 -4.6706 0.1483 1.3958 C.3 1 UNK -0.0451
26 C21 -3.4387 1.9814 0.1220 C.3 1 UNK -0.0621
27 C22 -6.0331 0.7706 1.0844 C.3 1 UNK -0.0130
28 C23 -6.6151 0.2361 -0.2049 C.2 1 UNK 0.0418
29 H 0.8090 -3.4230 0.4369 H 1 UNK 0.2098
30 H1 6.2645 0.7786 2.7494 H 1 UNK 0.2098
31 H2 0.3540 -0.6642 1.3659 H 1 UNK 0.0310
32 H3 1.0669 -1.3205 -1.3635 H 1 UNK 0.0331
33 H4 2.1368 0.6614 0.6659 H 1 UNK 0.0310
34 H5 -2.0819 0.4221 1.6797 H 1 UNK 0.0309
35 H6 5.1175 -0.6793 -1.0756 H 1 UNK 0.0308
36 H7 -0.2843 1.7447 0.8937 H 1 UNK 0.0271
37 H8 -1.0779 2.1608 -0.6250 H 1 UNK 0.0271
38 H9 0.7730 1.3690 -1.8943 H 1 UNK 0.0268
39 H10 1.3829 2.4561 -0.6283 H 1 UNK 0.0268
40 H11 2.3382 -1.8375 1.2649 H 1 UNK 0.0596
41 H12 -0.5223 -2.7890 1.4039 H 1 UNK 0.0268
42 H13 -0.9226 -2.8084 -0.2614 H 1 UNK 0.0268
43 H14 -3.0469 -2.0803 0.3174 H 1 UNK 0.0268
44 H15 -2.5816 -1.9102 1.9693 H 1 UNK 0.0268
45 H16 4.2487 -2.7039 0.0862 H 1 UNK 0.0293
46 H17 3.4630 -2.3169 -1.4620 H 1 UNK 0.0293
47 H18 3.3510 2.5728 -1.3209 H 1 UNK 0.0271
48 H19 4.9154 1.7594 -1.5669 H 1 UNK 0.0271
49 H20 -1.9114 -1.2151 -1.6948 H 1 UNK 0.0235
50 H21 -0.6002 -0.2194 -2.2801 H 1 UNK 0.0235
51 H22 -2.1733 0.4861 -1.9959 H 1 UNK 0.0235
52 H23 -3.8931 0.0359 -0.5782 H 1 UNK 0.0301
53 H24 5.4356 -0.9955 1.3024 H 1 UNK 0.0293
54 H25 3.8650 -0.2418 1.6074 H 1 UNK 0.0293
55 H26 2.6702 -0.7906 -2.7337 H 1 UNK 0.0235
56 H27 4.1194 0.1291 -3.0611 H 1 UNK 0.0235
57 H28 2.5643 0.9257 -3.0439 H 1 UNK 0.0235
58 H29 3.5964 2.2731 1.0613 H 1 UNK 0.0290
59 H30 4.9989 3.1067 0.4058 H 1 UNK 0.0290
60 H31 6.2733 1.0680 0.4332 H 1 UNK 0.0593
61 H32 -4.3422 0.5131 2.3466 H 1 UNK 0.0271
62 H33 -4.8033 -0.9134 1.3889 H 1 UNK 0.0271
63 H34 -3.1309 2.4507 1.0330 H 1 UNK 0.0233
64 H35 -4.3781 2.3884 -0.1892 H 1 UNK 0.0233
65 H36 -2.7046 2.1584 -0.6361 H 1 UNK 0.0233
66 H37 -5.9178 1.8309 0.9986 H 1 UNK 0.0325
67 H38 -6.7026 0.5188 1.8802 H 1 UNK 0.0325
@<TRIPOS>BOND
1 1 14 1
2 2 24 1
3 3 28 ar
4 4 28 ar
5 5 6 1
6 5 7 1
7 5 15 1
8 6 10 1
9 6 12 1
10 6 19 1
11 7 8 1
12 7 14 1
13 8 9 1
14 8 13 1
15 9 11 1
16 9 18 1
17 9 22 1
18 10 16 1
19 10 20 1
20 11 17 1
21 11 21 1
22 12 13 1
23 14 17 1
24 15 16 1
25 18 23 1
26 20 25 1
27 20 26 1
28 21 24 1
29 23 24 1
30 25 27 1
31 27 28 1
32 1 29 1
33 2 30 1
34 5 31 1
35 7 32 1
36 8 33 1
37 10 34 1
38 11 35 1
39 12 36 1
40 12 37 1
41 13 38 1
42 13 39 1
43 14 40 1
44 15 41 1
45 15 42 1
46 16 43 1
47 16 44 1
48 17 45 1
49 17 46 1
50 18 47 1
51 18 48 1
52 19 49 1
53 19 50 1
54 19 51 1
55 20 52 1
56 21 53 1
57 21 54 1
58 22 55 1
59 22 56 1
60 22 57 1
61 23 58 1
62 23 59 1
63 24 60 1
64 25 61 1
65 25 62 1
66 26 63 1
67 26 64 1
68 26 65 1
69 27 66 1
70 27 67 1
@<TRIPOS>MOLECULE
FDBD01238
43 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 4.4448 2.7936 -0.3807 Cl 1 UNK -0.0835
2 O -0.5837 2.0068 0.0210 O.2 1 UNK -0.4645
3 O1 -2.7902 0.1456 2.8428 O.3 1 UNK -0.8177
4 O2 -0.6964 -3.0804 1.6251 O.2 1 UNK -0.2735
5 N -0.8900 0.1407 1.4772 N.pl3 1 UNK -0.2947
6 N1 1.1012 -2.0605 0.5521 N.am 1 UNK -0.2727
7 C -0.2994 0.5916 0.1863 C.3 1 UNK 0.2317
8 C1 1.2462 0.4095 0.1941 C.ar 1 UNK 0.0420
9 C2 -0.8978 -0.0962 -1.0710 C.ar 1 UNK 0.0193
10 C3 -0.1924 -0.8545 2.2797 C.3 1 UNK 0.0917
11 C4 1.8551 -0.8723 0.2708 C.ar 1 UNK 0.0450
12 C5 -2.1419 0.5889 1.8975 C.2 1 UNK -0.0753
13 C6 0.0330 -2.1000 1.4545 C.2 1 UNK 0.2369
14 C7 2.0842 1.5324 0.0088 C.ar 1 UNK -0.0326
15 C8 -1.8747 2.3978 0.2970 C.2 1 UNK 0.0985
16 C9 -2.6807 1.7320 1.1312 C.2 1 UNK -0.0235
17 C10 3.2460 -0.9854 0.0733 C.ar 1 UNK -0.0384
18 C11 -0.4999 0.3215 -2.3334 C.ar 1 UNK -0.0528
19 C12 -1.8230 -1.1191 -0.9156 C.ar 1 UNK -0.0528
20 C13 1.5201 -3.3076 -0.0848 C.3 1 UNK 0.0083
21 C14 3.4639 1.3990 -0.1456 C.ar 1 UNK 0.0415
22 C15 4.0423 0.1397 -0.1286 C.ar 1 UNK -0.0416
23 C16 -2.3000 3.6346 -0.4257 C.3 1 UNK -0.0068
24 C17 -1.0377 -0.2960 -3.4627 C.ar 1 UNK -0.0613
25 C18 -2.3608 -1.7366 -2.0448 C.ar 1 UNK -0.0613
26 C19 -1.9681 -1.3250 -3.3184 C.ar 1 UNK -0.0617
27 H -0.7827 -1.0977 3.1383 H 1 UNK 0.0560
28 H1 0.7511 -0.4604 2.5951 H 1 UNK 0.0560
29 H2 1.6646 2.4750 -0.0128 H 1 UNK 0.0637
30 H3 -3.6678 2.0133 1.2386 H 1 UNK 0.0653
31 H4 3.6832 -1.9202 0.0784 H 1 UNK 0.0637
32 H5 0.1887 1.0833 -2.4358 H 1 UNK 0.0622
33 H6 -2.1109 -1.4206 0.0285 H 1 UNK 0.0622
34 H7 2.3417 -3.1139 -0.7423 H 1 UNK 0.0433
35 H8 0.7037 -3.7141 -0.6444 H 1 UNK 0.0433
36 H9 1.8215 -4.0078 0.6660 H 1 UNK 0.0433
37 H10 5.0599 0.0357 -0.2651 H 1 UNK 0.0633
38 H11 -1.4927 3.9887 -1.0322 H 1 UNK 0.0308
39 H12 -2.5695 4.3880 0.2847 H 1 UNK 0.0308
40 H13 -3.1423 3.4128 -1.0471 H 1 UNK 0.0308
41 H14 -0.7471 0.0085 -4.4050 H 1 UNK 0.0618
42 H15 -3.0492 -2.4980 -1.9380 H 1 UNK 0.0618
43 H16 -2.3660 -1.7818 -4.1539 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 21 1
2 2 7 1
3 2 15 2
4 3 12 0
5 4 13 2
6 5 7 1
7 5 10 1
8 5 12 1
9 6 11 1
10 6 13 am
11 6 20 1
12 7 8 1
13 7 9 1
14 8 11 ar
15 8 14 ar
16 9 18 ar
17 9 19 ar
18 10 13 1
19 11 17 ar
20 12 16 2
21 14 21 ar
22 15 16 0
23 15 23 1
24 17 22 ar
25 18 24 ar
26 19 25 ar
27 21 22 ar
28 24 26 ar
29 25 26 ar
30 10 27 1
31 10 28 1
32 14 29 1
33 16 30 1
34 17 31 1
35 18 32 1
36 19 33 1
37 20 34 1
38 20 35 1
39 20 36 1
40 22 37 1
41 23 38 1
42 23 39 1
43 23 40 1
44 24 41 1
45 25 42 1
46 26 43 1
@<TRIPOS>MOLECULE
FDBD01239
40 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.1272 4.6481 -0.0090 Cl 1 UNK -0.0835
2 O 2.4736 -2.4243 1.5812 O.2 1 UNK -0.2732
3 N 2.1025 -0.3593 0.5671 N.am 1 UNK -0.2690
4 N1 -0.5235 -1.3252 1.7473 N.2 1 UNK -0.2734
5 C 3.0170 -0.4897 -1.7142 C.3 1 UNK -0.0248
6 C1 2.1607 -1.5852 -2.2369 C.3 1 UNK -0.0485
7 C2 3.6300 -1.5609 -2.5412 C.3 1 UNK -0.0485
8 C3 3.3238 -0.4669 -0.2310 C.3 1 UNK 0.0227
9 C4 1.2852 0.8112 0.3973 C.ar 1 UNK 0.0456
10 C5 1.8323 -1.3738 1.4929 C.2 1 UNK 0.2412
11 C6 -0.1099 0.8136 0.6046 C.ar 1 UNK 0.0233
12 C7 0.7131 -1.1068 2.4676 C.3 1 UNK 0.1170
13 C8 1.8856 2.0199 -0.0078 C.ar 1 UNK -0.0383
14 C9 -0.8824 -0.4327 0.8874 C.2 1 UNK 0.0750
15 C10 -0.8469 2.0060 0.4849 C.ar 1 UNK -0.0324
16 C11 1.1435 3.1959 -0.1440 C.ar 1 UNK -0.0416
17 C12 -2.1406 -0.6892 0.1284 C.ar 1 UNK 0.0006
18 C13 -0.2201 3.1916 0.1143 C.ar 1 UNK 0.0417
19 C14 -2.2730 -0.2009 -1.1656 C.ar 1 UNK -0.0526
20 C15 -3.1663 -1.4129 0.7238 C.ar 1 UNK -0.0526
21 C16 -3.4497 -0.4403 -1.8755 C.ar 1 UNK -0.0611
22 C17 -4.3430 -1.6522 0.0140 C.ar 1 UNK -0.0611
23 C18 -4.4846 -1.1658 -1.2857 C.ar 1 UNK -0.0617
24 H 2.9884 0.5786 -1.7665 H 1 UNK 0.0316
25 H1 1.4497 -1.3865 -3.0114 H 1 UNK 0.0269
26 H2 1.4877 -2.2947 -1.8028 H 1 UNK 0.0269
27 H3 4.2827 -2.2789 -2.0902 H 1 UNK 0.0269
28 H4 4.2205 -1.5864 -3.4332 H 1 UNK 0.0269
29 H5 3.8331 -1.3702 0.0327 H 1 UNK 0.0471
30 H6 3.9345 0.3878 -0.0274 H 1 UNK 0.0471
31 H7 0.7796 -1.7773 3.2988 H 1 UNK 0.0605
32 H8 0.7652 -0.1093 2.8512 H 1 UNK 0.0605
33 H9 2.8977 2.0369 -0.2087 H 1 UNK 0.0637
34 H10 -1.8615 2.0012 0.6737 H 1 UNK 0.0639
35 H11 1.6099 4.0687 -0.4370 H 1 UNK 0.0633
36 H12 -1.5054 0.3357 -1.5990 H 1 UNK 0.0624
37 H13 -3.0582 -1.7713 1.6855 H 1 UNK 0.0624
38 H14 -3.5545 -0.0806 -2.8371 H 1 UNK 0.0618
39 H15 -5.1088 -2.1891 0.4504 H 1 UNK 0.0618
40 H16 -5.3552 -1.3428 -1.8109 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 18 1
2 2 10 2
3 3 8 1
4 3 9 1
5 3 10 am
6 4 12 1
7 4 14 2
8 5 6 1
9 5 7 1
10 5 8 1
11 6 7 1
12 9 11 ar
13 9 13 ar
14 10 12 1
15 11 14 1
16 11 15 ar
17 13 16 ar
18 14 17 1
19 15 18 ar
20 16 18 ar
21 17 19 ar
22 17 20 ar
23 19 21 ar
24 20 22 ar
25 21 23 ar
26 22 23 ar
27 5 24 1
28 6 25 1
29 6 26 1
30 7 27 1
31 7 28 1
32 8 29 1
33 8 30 1
34 12 31 1
35 12 32 1
36 13 33 1
37 15 34 1
38 16 35 1
39 19 36 1
40 20 37 1
41 21 38 1
42 22 39 1
43 23 40 1
@<TRIPOS>MOLECULE
FDBD01240
36 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 0.8736 -4.8042 0.3772 Cl 1 UNK -0.0835
2 S -2.3661 3.0068 1.6347 S.2 1 UNK -0.0379
3 F -4.2151 0.8753 -2.2062 F 1 UNK -0.1689
4 F1 -2.4436 2.0259 -1.6653 F 1 UNK -0.1689
5 F2 -2.2691 -0.1046 -2.1220 F 1 UNK -0.1689
6 F3 3.3013 1.7593 1.4853 F 1 UNK -0.2048
7 N -2.0333 0.4311 0.6856 N.am 1 UNK -0.2869
8 N1 0.7424 1.3190 1.5706 N.2 1 UNK -0.2761
9 C -1.2937 -0.8067 0.5897 C.ar 1 UNK 0.0438
10 C1 0.1129 -0.8733 0.6646 C.ar 1 UNK 0.0233
11 C2 0.9695 0.3444 0.7559 C.2 1 UNK 0.0777
12 C3 -3.2921 0.4946 -0.0781 C.3 1 UNK 0.1127
13 C4 -1.6270 1.4902 1.5167 C.2 1 UNK 0.0774
14 C5 -0.4330 1.2240 2.4199 C.3 1 UNK 0.0854
15 C6 -1.9925 -2.0162 0.4003 C.ar 1 UNK -0.0383
16 C7 0.7743 -2.1138 0.6130 C.ar 1 UNK -0.0324
17 C8 2.1528 0.4659 -0.1435 C.ar 1 UNK 0.0357
18 C9 -3.0468 0.8258 -1.5286 C.3 1 UNK 0.4056
19 C10 -1.3276 -3.2432 0.3312 C.ar 1 UNK -0.0416
20 C11 0.0547 -3.2929 0.4468 C.ar 1 UNK 0.0417
21 C12 3.2702 1.1774 0.2777 C.ar 1 UNK 0.1325
22 C13 2.1254 -0.1358 -1.3962 C.ar 1 UNK -0.0498
23 C14 4.3757 1.2884 -0.5657 C.ar 1 UNK -0.0258
24 C15 3.2310 -0.0247 -2.2395 C.ar 1 UNK -0.0610
25 C16 4.3560 0.6875 -1.8243 C.ar 1 UNK -0.0590
26 H -3.9193 1.2491 0.3488 H 1 UNK 0.0557
27 H1 -3.7612 -0.4658 -0.0294 H 1 UNK 0.0557
28 H2 -0.3874 1.9544 3.2005 H 1 UNK 0.0576
29 H3 -0.5019 0.2637 2.8869 H 1 UNK 0.0576
30 H4 -3.0204 -1.9949 0.3105 H 1 UNK 0.0637
31 H5 1.8021 -2.1495 0.6992 H 1 UNK 0.0639
32 H6 -1.8649 -4.1135 0.1940 H 1 UNK 0.0633
33 H7 1.2915 -0.6620 -1.7008 H 1 UNK 0.0625
34 H8 5.2082 1.8152 -0.2584 H 1 UNK 0.0646
35 H9 3.2165 -0.4695 -3.1706 H 1 UNK 0.0618
36 H10 5.1738 0.7699 -2.4483 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 20 1
2 2 13 2
3 3 18 1
4 4 18 1
5 5 18 1
6 6 21 1
7 7 9 1
8 7 12 1
9 7 13 1
10 8 11 2
11 8 14 1
12 9 10 ar
13 9 15 ar
14 10 11 1
15 10 16 ar
16 11 17 1
17 12 18 1
18 13 14 1
19 15 19 ar
20 16 20 ar
21 17 21 ar
22 17 22 ar
23 19 20 ar
24 21 23 ar
25 22 24 ar
26 23 25 ar
27 24 25 ar
28 12 26 1
29 12 27 1
30 14 28 1
31 14 29 1
32 15 30 1
33 16 31 1
34 19 32 1
35 22 33 1
36 23 34 1
37 24 35 1
38 25 36 1
@<TRIPOS>MOLECULE
FDBD01241
151 154 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 2.7557 -10.2834 1.5331 C.2 1 UNK 0.3281
2 O 3.0367 -9.5696 2.4831 O.2 1 UNK -0.2487
3 C1 1.4001 -10.9167 1.4303 C.3 1 UNK 0.1233
4 O1 -0.1907 -8.8616 2.0030 O.2 1 UNK -0.2666
5 N 0.6058 -10.2280 0.4243 N.am 1 UNK -0.2815
6 C2 -0.1793 -9.2022 0.8305 C.2 1 UNK 0.2883
7 O2 3.5913 -10.5721 0.5296 O.3 1 UNK -0.4594
8 C3 4.8560 -9.9029 0.6499 C.3 1 UNK 0.1123
9 C4 4.6975 -8.4051 0.3166 C.3 1 UNK 0.0438
10 C5 5.8737 -10.5425 -0.3150 C.3 1 UNK -0.0060
11 C6 5.3691 -10.4479 -1.7689 C.3 1 UNK -0.0590
12 C7 4.8994 -7.5298 1.5231 C.2 1 UNK 0.1433
13 C8 1.5169 -12.4339 1.1766 C.3 1 UNK -0.0238
14 C9 0.4830 -12.8833 0.1263 C.3 1 UNK -0.0494
15 C10 0.6605 -10.5997 -0.9813 C.3 1 UNK 0.0159
16 C11 0.7385 -12.1265 -1.1919 C.3 1 UNK -0.0370
17 C12 6.0752 -12.0205 0.0731 C.3 1 UNK -0.0442
18 C13 7.1786 -12.6651 -0.7873 C.3 1 UNK -0.0382
19 C14 8.5425 -12.0114 -0.4716 C.3 1 UNK -0.0213
20 C15 7.1942 -14.1845 -0.5089 C.3 1 UNK -0.0477
21 C16 8.5744 -14.7804 -0.8512 C.3 1 UNK -0.0239
22 C17 9.2662 -12.8158 0.6280 C.3 1 UNK 0.0846
23 C18 9.6726 -14.1989 0.0705 C.3 1 UNK 0.0848
24 O3 -1.1971 -6.2398 0.8787 O.3 1 UNK -0.3387
25 C19 -1.0591 -8.4438 -0.0870 C.2 1 UNK 0.2760
26 C20 -1.9753 -7.3723 0.4558 C.3 1 UNK 0.2399
27 C21 4.5333 -6.0805 1.3839 C.3 1 UNK 0.0332
28 C22 3.0618 -5.9419 0.9515 C.3 1 UNK -0.0522
29 C23 -0.5227 -5.6071 -0.2212 C.3 1 UNK 0.0651
30 C24 -1.5586 -5.0511 -1.2220 C.3 1 UNK -0.0260
31 C25 -3.0648 -6.9215 -0.5463 C.3 1 UNK 0.0183
32 C26 -2.4315 -6.2021 -1.7508 C.3 1 UNK -0.0428
33 C27 0.3538 -4.4700 0.3462 C.3 1 UNK 0.0037
34 C28 5.4462 -5.4463 0.3748 C.2 1 UNK -0.0726
35 C29 5.9861 -4.2374 0.5534 C.2 1 UNK -0.0449
36 C30 5.6818 -3.4006 1.7631 C.3 1 UNK -0.0413
37 C31 0.6353 -3.3816 -0.7117 C.3 1 UNK 0.0817
38 C32 2.7429 -4.4183 -1.7228 C.3 1 UNK -0.0411
39 C33 2.1093 -3.2704 -0.9894 C.2 1 UNK -0.0442
40 C34 6.9418 -3.6453 -0.4456 C.3 1 UNK 0.1090
41 C35 8.3474 -3.5441 0.1823 C.3 1 UNK 0.1457
42 O4 8.7456 -4.8194 0.7023 O.3 1 UNK -0.3694
43 C36 2.8107 -2.1983 -0.6097 C.2 1 UNK -0.0604
44 C37 4.2427 -2.0070 -0.8780 C.2 1 UNK -0.0617
45 C38 9.9183 -4.6785 1.5108 C.3 1 UNK 0.0375
46 C39 9.3281 -3.0198 -0.8332 C.2 1 UNK 0.1674
47 C40 9.1003 -1.6229 -1.3391 C.3 1 UNK 0.0179
48 C41 9.2246 -0.6122 -0.1834 C.3 1 UNK -0.0376
49 C42 6.9342 0.3891 -0.2274 C.2 1 UNK -0.0812
50 C43 6.2916 -0.6645 -0.7367 C.2 1 UNK -0.0654
51 C44 4.8687 -0.9037 -0.4629 C.2 1 UNK -0.0620
52 C45 8.3893 0.6422 -0.5050 C.3 1 UNK -0.0248
53 O5 10.2595 -3.7016 -1.2302 O.2 1 UNK -0.2943
54 O6 6.9878 -4.4275 -1.6439 O.3 1 UNK -0.3845
55 C46 10.0741 -1.2420 -2.4714 C.3 1 UNK -0.0556
56 C47 8.8665 1.8082 0.3798 C.3 1 UNK -0.0589
57 O7 0.1099 -2.1185 -0.2805 O.3 1 UNK -0.3754
58 C48 -1.3160 -2.1786 -0.1715 C.3 1 UNK 0.0372
59 O8 5.3393 -7.9651 2.5748 O.2 1 UNK -0.2967
60 O9 -2.6510 -7.8852 1.6080 O.3 1 UNK -0.3583
61 O10 -1.0624 -8.6769 -1.2849 O.2 1 UNK -0.2814
62 O11 10.4154 -12.1161 1.1192 O.3 1 UNK -0.3772
63 O12 10.9105 -14.0953 -0.6462 O.3 1 UNK -0.3718
64 C49 -3.9191 -8.1118 -1.0245 C.3 1 UNK -0.0571
65 C50 10.0144 -10.9053 1.7684 C.3 1 UNK 0.0369
66 C51 11.3826 -15.3925 -1.0309 C.3 1 UNK 0.0712
67 C52 11.7861 -16.2130 0.2097 C.3 1 UNK 0.0676
68 O13 11.9726 -17.5801 -0.1650 O.3 1 UNK -0.3927
69 H 0.8863 -10.8126 2.3630 H 1 UNK 0.0616
70 H1 5.2073 -10.0006 1.6559 H 1 UNK 0.0741
71 H2 3.7127 -8.2400 -0.0679 H 1 UNK 0.0378
72 H3 5.4453 -8.1482 -0.4043 H 1 UNK 0.0378
73 H4 6.8039 -10.0185 -0.2443 H 1 UNK 0.0334
74 H5 4.4380 -10.9675 -1.8578 H 1 UNK 0.0234
75 H6 6.0886 -10.8904 -2.4257 H 1 UNK 0.0234
76 H7 5.2305 -9.4201 -2.0322 H 1 UNK 0.0234
77 H8 1.3408 -12.9591 2.0920 H 1 UNK 0.0288
78 H9 2.4992 -12.6505 0.8119 H 1 UNK 0.0288
79 H10 -0.5034 -12.6652 0.4789 H 1 UNK 0.0266
80 H11 0.5738 -13.9364 -0.0401 H 1 UNK 0.0266
81 H12 1.5256 -10.1490 -1.4210 H 1 UNK 0.0465
82 H13 -0.2423 -10.2561 -1.4415 H 1 UNK 0.0465
83 H14 0.0013 -12.4181 -1.9106 H 1 UNK 0.0280
84 H15 1.7205 -12.3715 -1.5391 H 1 UNK 0.0280
85 H16 5.1582 -12.5510 -0.0770 H 1 UNK 0.0272
86 H17 6.3688 -12.0688 1.1009 H 1 UNK 0.0272
87 H18 6.9838 -12.5084 -1.8277 H 1 UNK 0.0302
88 H19 8.3858 -11.0086 -0.1330 H 1 UNK 0.0294
89 H20 9.1436 -12.0036 -1.3568 H 1 UNK 0.0294
90 H21 6.4464 -14.6603 -1.1084 H 1 UNK 0.0269
91 H22 6.9934 -14.3489 0.5291 H 1 UNK 0.0269
92 H23 8.8128 -14.5496 -1.8684 H 1 UNK 0.0291
93 H24 8.5338 -15.8399 -0.7072 H 1 UNK 0.0291
94 H25 8.5947 -12.9454 1.4509 H 1 UNK 0.0622
95 H26 9.7961 -14.8652 0.8986 H 1 UNK 0.0622
96 H27 4.6467 -5.5848 2.3253 H 1 UNK 0.0417
97 H28 2.9192 -6.4300 0.0101 H 1 UNK 0.0239
98 H29 2.8140 -4.9053 0.8569 H 1 UNK 0.0239
99 H30 2.4298 -6.3940 1.6871 H 1 UNK 0.0239
100 H31 0.0918 -6.3117 -0.7416 H 1 UNK 0.0598
101 H32 -1.0497 -4.5850 -2.0397 H 1 UNK 0.0290
102 H33 -2.1785 -4.3311 -0.7299 H 1 UNK 0.0290
103 H34 -3.7091 -6.2369 -0.0352 H 1 UNK 0.0355
104 H35 -1.8272 -6.8890 -2.3056 H 1 UNK 0.0270
105 H36 -3.1954 -5.8194 -2.3949 H 1 UNK 0.0270
106 H37 1.2848 -4.8817 0.6758 H 1 UNK 0.0318
107 H38 -0.1747 -4.0160 1.1583 H 1 UNK 0.0318
108 H39 5.6652 -5.9643 -0.4905 H 1 UNK 0.0579
109 H40 4.9953 -3.9240 2.3953 H 1 UNK 0.0275
110 H41 5.2466 -2.4730 1.4548 H 1 UNK 0.0275
111 H42 6.5867 -3.2087 2.3009 H 1 UNK 0.0275
112 H43 0.1461 -3.6645 -1.6203 H 1 UNK 0.0644
113 H44 2.0025 -5.1633 -1.9269 H 1 UNK 0.0275
114 H45 3.5186 -4.8421 -1.1199 H 1 UNK 0.0275
115 H46 3.1588 -4.0670 -2.6439 H 1 UNK 0.0275
116 H47 6.5974 -2.6668 -0.7078 H 1 UNK 0.0671
117 H48 8.3271 -2.8538 0.9996 H 1 UNK 0.0705
118 H49 2.3137 -1.4554 -0.0938 H 1 UNK 0.0618
119 H50 4.7686 -2.7315 -1.3915 H 1 UNK 0.0618
120 H51 10.2054 -5.6359 1.8927 H 1 UNK 0.0524
121 H52 9.7122 -4.0166 2.3258 H 1 UNK 0.0524
122 H53 10.7140 -4.2777 0.9183 H 1 UNK 0.0524
123 H54 8.1098 -1.5930 -1.7428 H 1 UNK 0.0376
124 H55 10.2509 -0.3354 -0.0607 H 1 UNK 0.0277
125 H56 8.8646 -1.0581 0.7202 H 1 UNK 0.0277
126 H57 6.4167 1.0488 0.3743 H 1 UNK 0.0575
127 H58 6.8071 -1.3268 -1.3372 H 1 UNK 0.0615
128 H59 4.3360 -0.1964 0.0672 H 1 UNK 0.0617
129 H60 8.5136 0.8828 -1.5402 H 1 UNK 0.0341
130 H61 7.2979 -5.3224 -1.4342 H 1 UNK 0.2103
131 H62 11.0776 -1.2620 -2.1006 H 1 UNK 0.0236
132 H63 9.8438 -0.2584 -2.8241 H 1 UNK 0.0236
133 H64 9.9770 -1.9411 -3.2756 H 1 UNK 0.0236
134 H65 8.7353 1.5510 1.4101 H 1 UNK 0.0235
135 H66 8.2941 2.6839 0.1551 H 1 UNK 0.0235
136 H67 9.9017 2.0001 0.1892 H 1 UNK 0.0235
137 H68 -1.6894 -1.2291 0.1507 H 1 UNK 0.0524
138 H69 -1.5879 -2.9292 0.5409 H 1 UNK 0.0524
139 H70 -1.7366 -2.4225 -1.1247 H 1 UNK 0.0524
140 H71 -1.9976 -8.1792 2.2618 H 1 UNK 0.2132
141 H72 -3.2968 -8.8130 -1.5402 H 1 UNK 0.0234
142 H73 -4.6833 -7.7596 -1.6855 H 1 UNK 0.0234
143 H74 -4.3703 -8.5891 -0.1798 H 1 UNK 0.0234
144 H75 10.8801 -10.3914 2.1310 H 1 UNK 0.0524
145 H76 9.3679 -11.1377 2.5887 H 1 UNK 0.0524
146 H77 9.4954 -10.2816 1.0709 H 1 UNK 0.0524
147 H78 12.2329 -15.2817 -1.6709 H 1 UNK 0.0583
148 H79 10.5973 -15.9070 -1.5442 H 1 UNK 0.0583
149 H80 11.0141 -16.1473 0.9477 H 1 UNK 0.0580
150 H81 12.6982 -15.8255 0.6133 H 1 UNK 0.0580
151 H82 11.1455 -17.9308 -0.5307 H 1 UNK 0.2095
@<TRIPOS>BOND
1 1 2 2
2 7 1 1
3 1 3 1
4 3 5 1
5 3 13 1
6 6 4 2
7 5 6 am
8 5 15 1
9 6 25 1
10 8 7 1
11 9 8 1
12 12 9 1
13 8 10 1
14 10 11 1
15 10 17 1
16 27 12 1
17 12 59 2
18 13 14 1
19 14 16 1
20 15 16 1
21 17 18 1
22 18 19 1
23 18 20 1
24 19 22 1
25 20 21 1
26 21 23 1
27 22 23 1
28 22 62 1
29 23 63 1
30 26 24 1
31 25 26 1
32 25 61 2
33 26 31 1
34 26 60 1
35 27 28 1
36 34 27 1
37 24 29 1
38 29 30 1
39 29 33 1
40 32 30 1
41 31 32 1
42 31 64 1
43 33 37 1
44 35 34 2
45 35 36 1
46 40 35 1
47 37 39 1
48 37 57 1
49 39 38 1
50 39 43 2
51 41 40 1
52 40 54 1
53 41 42 1
54 46 41 1
55 42 45 1
56 43 44 1
57 44 51 2
58 47 46 1
59 46 53 2
60 48 47 1
61 47 55 1
62 52 48 1
63 49 50 2
64 49 52 1
65 50 51 1
66 52 56 1
67 57 58 1
68 62 65 1
69 63 66 1
70 66 67 1
71 67 68 1
72 3 69 1
73 8 70 1
74 9 71 1
75 9 72 1
76 10 73 1
77 11 74 1
78 11 75 1
79 11 76 1
80 13 77 1
81 13 78 1
82 14 79 1
83 14 80 1
84 15 81 1
85 15 82 1
86 16 83 1
87 16 84 1
88 17 85 1
89 17 86 1
90 18 87 1
91 19 88 1
92 19 89 1
93 20 90 1
94 20 91 1
95 21 92 1
96 21 93 1
97 22 94 1
98 23 95 1
99 27 96 1
100 28 97 1
101 28 98 1
102 28 99 1
103 29 100 1
104 30 101 1
105 30 102 1
106 31 103 1
107 32 104 1
108 32 105 1
109 33 106 1
110 33 107 1
111 34 108 1
112 36 109 1
113 36 110 1
114 36 111 1
115 37 112 1
116 38 113 1
117 38 114 1
118 38 115 1
119 40 116 1
120 41 117 1
121 43 118 1
122 44 119 1
123 45 120 1
124 45 121 1
125 45 122 1
126 47 123 1
127 48 124 1
128 48 125 1
129 49 126 1
130 50 127 1
131 51 128 1
132 52 129 1
133 54 130 1
134 55 131 1
135 55 132 1
136 55 133 1
137 56 134 1
138 56 135 1
139 56 136 1
140 58 137 1
141 58 138 1
142 58 139 1
143 60 140 1
144 64 141 1
145 64 142 1
146 64 143 1
147 65 144 1
148 65 145 1
149 65 146 1
150 66 147 1
151 66 148 1
152 67 149 1
153 67 150 1
154 68 151 1
@<TRIPOS>MOLECULE
FDBD01242
54 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.2996 -0.8132 0.5466 O.3 1 UNK -0.4413
2 O1 1.0200 -2.8568 -0.4395 O.2 1 UNK -0.2262
3 N 4.5264 -0.4503 -0.8356 N.4 1 UNK 0.2379
4 N1 -0.8045 -1.4232 -0.1954 N.am 1 UNK -0.2560
5 C 3.3787 0.0726 1.4363 C.3 1 UNK 0.0109
6 C1 2.6894 -1.1066 0.7261 C.3 1 UNK 0.1471
7 C2 3.3460 1.2966 0.5044 C.3 1 UNK -0.0060
8 C3 4.8507 -0.3127 1.6408 C.3 1 UNK -0.0060
9 C4 3.3662 -1.3490 -0.6350 C.3 1 UNK 0.0064
10 C5 4.0471 0.9488 -0.8185 C.3 1 UNK -0.0314
11 C6 5.4824 -0.6410 0.2777 C.3 1 UNK -0.0314
12 C7 0.5494 -1.7854 -0.0612 C.2 1 UNK 0.4041
13 C8 -1.3781 -0.2266 0.4849 C.3 1 UNK 0.0798
14 C9 -1.7098 -2.3871 -0.8274 C.3 1 UNK 0.0227
15 C10 -2.8999 -0.1991 0.5256 C.ar 1 UNK -0.0193
16 C11 -2.9480 -1.7510 -1.4418 C.3 1 UNK -0.0114
17 C12 -3.6563 -0.9151 -0.4165 C.ar 1 UNK -0.0406
18 C13 -0.8198 1.0765 -0.0848 C.ar 1 UNK -0.0225
19 C14 -3.5666 0.5743 1.4891 C.ar 1 UNK -0.0562
20 C15 -5.0539 -0.8260 -0.4071 C.ar 1 UNK -0.0582
21 C16 -0.7079 2.1932 0.7354 C.ar 1 UNK -0.0565
22 C17 -0.4288 1.1329 -1.4175 C.ar 1 UNK -0.0565
23 C18 -4.9598 0.6451 1.5031 C.ar 1 UNK -0.0614
24 C19 -5.7024 -0.0505 0.5526 C.ar 1 UNK -0.0615
25 C20 -0.1980 3.3830 0.2156 C.ar 1 UNK -0.0614
26 C21 0.0813 2.3227 -1.9372 C.ar 1 UNK -0.0614
27 C22 0.1966 3.4478 -1.1206 C.ar 1 UNK -0.0617
28 H 4.9822 -0.6581 -1.7241 H 1 UNK 0.2035
29 H1 2.8923 0.2925 2.3636 H 1 UNK 0.0342
30 H2 2.7799 -1.9907 1.3220 H 1 UNK 0.0792
31 H3 3.8518 2.1153 0.9722 H 1 UNK 0.0321
32 H4 2.3303 1.5710 0.3097 H 1 UNK 0.0321
33 H5 4.9109 -1.1697 2.2787 H 1 UNK 0.0321
34 H6 5.3759 0.5026 2.0930 H 1 UNK 0.0321
35 H7 3.7016 -2.3641 -0.6800 H 1 UNK 0.0851
36 H8 2.6506 -1.1481 -1.4047 H 1 UNK 0.0851
37 H9 3.3561 1.0879 -1.6235 H 1 UNK 0.0814
38 H10 4.8956 1.5921 -0.9240 H 1 UNK 0.0814
39 H11 6.3248 0.0005 0.1236 H 1 UNK 0.0814
40 H12 5.7768 -1.6697 0.2886 H 1 UNK 0.0814
41 H13 -1.0615 -0.3136 1.5033 H 1 UNK 0.0602
42 H14 -2.0244 -3.0915 -0.0859 H 1 UNK 0.0469
43 H15 -1.1670 -2.8494 -1.6252 H 1 UNK 0.0469
44 H16 -3.6064 -2.5197 -1.7889 H 1 UNK 0.0328
45 H17 -2.6541 -1.1286 -2.2610 H 1 UNK 0.0328
46 H18 -3.0211 1.0952 2.1934 H 1 UNK 0.0621
47 H19 -5.6060 -1.3367 -1.1137 H 1 UNK 0.0620
48 H20 -1.0005 2.1423 1.7237 H 1 UNK 0.0621
49 H21 -0.5154 0.2990 -2.0193 H 1 UNK 0.0621
50 H22 -5.4402 1.2133 2.2182 H 1 UNK 0.0618
51 H23 -6.7327 0.0081 0.5586 H 1 UNK 0.0618
52 H24 -0.1127 4.2153 0.8197 H 1 UNK 0.0618
53 H25 0.3734 2.3706 -2.9258 H 1 UNK 0.0618
54 H26 0.5739 4.3280 -1.5051 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 1
2 1 12 1
3 2 12 2
4 3 9 1
5 3 10 1
6 3 11 1
7 4 12 am
8 4 13 1
9 4 14 1
10 5 6 1
11 5 7 1
12 5 8 1
13 6 9 1
14 7 10 1
15 8 11 1
16 13 15 1
17 13 18 1
18 14 16 1
19 15 17 ar
20 15 19 ar
21 16 17 1
22 17 20 ar
23 18 21 ar
24 18 22 ar
25 19 23 ar
26 20 24 ar
27 21 25 ar
28 22 26 ar
29 23 24 ar
30 25 27 ar
31 26 27 ar
32 3 28 1
33 5 29 1
34 6 30 1
35 7 31 1
36 7 32 1
37 8 33 1
38 8 34 1
39 9 35 1
40 9 36 1
41 10 37 1
42 10 38 1
43 11 39 1
44 11 40 1
45 13 41 1
46 14 42 1
47 14 43 1
48 16 44 1
49 16 45 1
50 19 46 1
51 20 47 1
52 21 48 1
53 22 49 1
54 23 50 1
55 24 51 1
56 25 52 1
57 26 53 1
58 27 54 1
@<TRIPOS>MOLECULE
FDBD01245
38 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -0.4956 -4.8560 0.8182 Cl 1 UNK -0.0835
2 F -2.9415 1.7686 1.5270 F 1 UNK -0.2048
3 O 1.0529 2.5404 2.8418 O.3 1 UNK -0.3636
4 O1 2.4820 2.6740 0.6615 O.2 1 UNK -0.2702
5 N 2.2520 0.4193 0.1408 N.am 1 UNK -0.2661
6 N1 -0.3878 1.3810 1.2737 N.2 1 UNK -0.2427
7 N2 1.2895 1.8927 -3.1300 N.1 1 UNK -0.1965
8 C 1.5503 -0.8272 0.2793 C.ar 1 UNK 0.0457
9 C1 0.1742 -0.9059 0.5735 C.ar 1 UNK 0.0235
10 C2 3.4123 0.4564 -0.7500 C.3 1 UNK 0.0327
11 C3 -0.6983 0.3019 0.6392 C.2 1 UNK 0.0807
12 C4 1.9323 1.5852 0.8515 C.2 1 UNK 0.2712
13 C5 0.8948 1.4347 1.9551 C.3 1 UNK 0.2248
14 C6 2.2485 -2.0379 0.1004 C.ar 1 UNK -0.0383
15 C7 -0.4475 -2.1545 0.7558 C.ar 1 UNK -0.0324
16 C8 -2.0060 0.2877 -0.0781 C.ar 1 UNK 0.0358
17 C9 3.0429 0.1664 -2.1998 C.3 1 UNK 0.0509
18 C10 1.6202 -3.2752 0.2635 C.ar 1 UNK -0.0416
19 C11 0.2756 -3.3334 0.6030 C.ar 1 UNK 0.0417
20 C12 -3.0710 1.0335 0.4133 C.ar 1 UNK 0.1325
21 C13 -2.1446 -0.4725 -1.2332 C.ar 1 UNK -0.0498
22 C14 -4.2923 1.0186 -0.2605 C.ar 1 UNK -0.0258
23 C15 -3.3660 -0.4874 -1.9068 C.ar 1 UNK -0.0610
24 C16 -4.4397 0.2581 -1.4205 C.ar 1 UNK -0.0590
25 C17 2.0628 1.1316 -2.7188 C.1 1 UNK 0.0641
26 H 0.4039 2.4745 3.5597 H 1 UNK 0.2125
27 H1 4.1200 -0.2764 -0.4228 H 1 UNK 0.0478
28 H2 3.8224 1.4439 -0.7097 H 1 UNK 0.0478
29 H3 0.9894 0.5547 2.5564 H 1 UNK 0.0952
30 H4 3.2475 -2.0101 -0.1572 H 1 UNK 0.0637
31 H5 -1.4481 -2.1965 1.0049 H 1 UNK 0.0639
32 H6 2.6257 -0.8170 -2.2605 H 1 UNK 0.0433
33 H7 3.9314 0.2453 -2.7908 H 1 UNK 0.0433
34 H8 2.1565 -4.1469 0.1314 H 1 UNK 0.0633
35 H9 -1.3482 -1.0230 -1.5907 H 1 UNK 0.0625
36 H10 -5.0868 1.5703 0.0992 H 1 UNK 0.0646
37 H11 -3.4751 -1.0501 -2.7650 H 1 UNK 0.0618
38 H12 -5.3433 0.2471 -1.9189 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 19 1
2 2 20 1
3 3 13 1
4 4 12 2
5 5 8 1
6 5 10 1
7 5 12 am
8 6 11 2
9 6 13 1
10 7 25 3
11 8 9 ar
12 8 14 ar
13 9 11 1
14 9 15 ar
15 10 17 1
16 11 16 1
17 12 13 1
18 14 18 ar
19 15 19 ar
20 16 20 ar
21 16 21 ar
22 17 25 1
23 18 19 ar
24 20 22 ar
25 21 23 ar
26 22 24 ar
27 23 24 ar
28 3 26 1
29 10 27 1
30 10 28 1
31 13 29 1
32 14 30 1
33 15 31 1
34 17 32 1
35 17 33 1
36 18 34 1
37 21 35 1
38 22 36 1
39 23 37 1
40 24 38 1
@<TRIPOS>MOLECULE
FDBD01246
33 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.4030 4.3862 -0.4132 O.2 1 UNK -0.2734
2 O1 -4.4832 -1.7967 0.0442 O.2 1 UNK -0.3961
3 O2 -2.7394 -2.7420 0.9850 O.2 1 UNK -0.1300
4 N -0.2974 2.8785 -0.6929 N.am 1 UNK -0.2834
5 N1 1.8382 1.4124 0.8593 N.2 1 UNK -0.2734
6 N2 -3.2781 -1.7755 0.3932 N.4 1 UNK 0.0060
7 C -0.3678 0.5429 0.1688 C.ar 1 UNK 0.0239
8 C1 -0.9657 1.6650 -0.4282 C.ar 1 UNK 0.0428
9 C2 1.1067 0.4555 0.3990 C.2 1 UNK 0.0751
10 C3 1.8120 -0.8098 0.0445 C.ar 1 UNK 0.0006
11 C4 -1.1508 -0.5864 0.4600 C.ar 1 UNK -0.0207
12 C5 -2.3112 1.5950 -0.8197 C.ar 1 UNK -0.0377
13 C6 1.2093 2.6624 1.2266 C.3 1 UNK 0.1167
14 C7 -2.4999 -0.6222 0.1093 C.ar 1 UNK 0.1223
15 C8 0.8093 3.3739 -0.0385 C.2 1 UNK 0.2386
16 C9 -3.0754 0.4608 -0.5461 C.ar 1 UNK -0.0298
17 C10 1.3305 -1.5954 -0.9949 C.ar 1 UNK -0.0526
18 C11 2.9420 -1.1876 0.7581 C.ar 1 UNK -0.0526
19 C12 1.9901 -2.7790 -1.3261 C.ar 1 UNK -0.0611
20 C13 3.6018 -2.3712 0.4269 C.ar 1 UNK -0.0611
21 C14 3.1258 -3.1668 -0.6152 C.ar 1 UNK -0.0617
22 H -5.0099 -2.5504 0.2243 H 1 UNK 0.3292
23 H1 -0.6603 3.4303 -1.4230 H 1 UNK 0.1549
24 H2 -0.7242 -1.3959 0.9372 H 1 UNK 0.0647
25 H3 -2.7403 2.3918 -1.3157 H 1 UNK 0.0637
26 H4 1.8979 3.2660 1.7800 H 1 UNK 0.0605
27 H5 0.3496 2.4797 1.8369 H 1 UNK 0.0605
28 H6 -4.0670 0.4254 -0.8298 H 1 UNK 0.0641
29 H7 0.4901 -1.3052 -1.5188 H 1 UNK 0.0624
30 H8 3.2913 -0.5964 1.5285 H 1 UNK 0.0624
31 H9 1.6379 -3.3677 -2.0970 H 1 UNK 0.0618
32 H10 4.4421 -2.6582 0.9529 H 1 UNK 0.0618
33 H11 3.6139 -4.0424 -0.8603 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 15 2
2 2 6 1
3 3 6 2
4 4 8 1
5 4 15 am
6 5 9 2
7 5 13 1
8 6 14 1
9 7 8 ar
10 7 9 1
11 7 11 ar
12 8 12 ar
13 9 10 1
14 10 17 ar
15 10 18 ar
16 11 14 ar
17 12 16 ar
18 13 15 1
19 14 16 ar
20 17 19 ar
21 18 20 ar
22 19 21 ar
23 20 21 ar
24 2 22 1
25 4 23 1
26 11 24 1
27 12 25 1
28 13 26 1
29 13 27 1
30 16 28 1
31 17 29 1
32 18 30 1
33 19 31 1
34 20 32 1
35 21 33 1
@<TRIPOS>MOLECULE
FDBD01247
49 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 3.8572 0.6144 -0.4441 S.3 1 UNK -0.1548
2 O -2.2126 -0.4948 1.5830 O.2 1 UNK -0.2751
3 O1 -0.8348 1.9873 2.5270 O.co2 1 UNK -0.5433
4 O2 -2.9646 2.3500 1.8249 O.co2 1 UNK -0.5433
5 O3 2.8676 -2.9258 -0.7760 O.co2 1 UNK -0.5441
6 O4 3.8784 -2.6639 1.2379 O.co2 1 UNK -0.5441
7 N -1.2262 0.5606 -0.2490 N.am 1 UNK -0.2840
8 N1 1.2256 -1.5281 1.8198 N.4 1 UNK 0.2255
9 C -2.6811 -2.2699 -1.1985 C.3 1 UNK -0.0231
10 C1 -1.5997 -1.8210 -0.2599 C.3 1 UNK 0.0415
11 C2 -2.5097 -2.9492 0.1285 C.3 1 UNK -0.0355
12 C3 -2.2711 -3.0203 -2.4183 C.3 1 UNK -0.0591
13 C4 -3.8867 -1.4146 -1.3872 C.3 1 UNK -0.0591
14 C5 -1.7155 -0.5192 0.4627 C.2 1 UNK 0.2209
15 C6 -1.2348 1.8416 0.2242 C.2 1 UNK 0.0520
16 C7 -0.7613 2.8959 -0.4616 C.2 1 UNK -0.0610
17 C8 -0.1514 2.8907 -1.8384 C.3 1 UNK -0.0327
18 C9 -1.7971 2.0885 1.5785 C.2 1 UNK 0.0854
19 C10 1.2447 3.5243 -1.8707 C.3 1 UNK -0.0488
20 C11 2.3063 2.8150 -1.0195 C.3 1 UNK -0.0437
21 C12 2.5995 1.3952 -1.4975 C.3 1 UNK -0.0061
22 C13 2.7875 0.1436 0.9344 C.3 1 UNK 0.0420
23 C14 2.0592 -1.1752 0.6687 C.3 1 UNK 0.0251
24 C15 3.0204 -2.3249 0.4311 C.2 1 UNK 0.0902
25 H -0.8516 0.3972 -1.1447 H 1 UNK 0.1549
26 H1 0.5661 -0.7727 2.0063 H 1 UNK 0.2001
27 H2 1.8182 -1.6716 2.6375 H 1 UNK 0.2001
28 H3 0.7119 -2.3857 1.6174 H 1 UNK 0.2001
29 H4 -0.5419 -1.6860 -0.3482 H 1 UNK 0.0400
30 H5 -2.1327 -3.9496 0.1727 H 1 UNK 0.0278
31 H6 -3.1487 -3.1531 0.9622 H 1 UNK 0.0278
32 H7 -1.4031 -3.6070 -2.2012 H 1 UNK 0.0235
33 H8 -2.0471 -2.3291 -3.2038 H 1 UNK 0.0235
34 H9 -3.0687 -3.6637 -2.7261 H 1 UNK 0.0235
35 H10 -4.1145 -0.9121 -0.4704 H 1 UNK 0.0235
36 H11 -4.7164 -2.0261 -1.6745 H 1 UNK 0.0235
37 H12 -3.6948 -0.6915 -2.1522 H 1 UNK 0.0235
38 H13 -0.8226 3.8126 0.0084 H 1 UNK 0.0591
39 H14 -0.7912 3.4388 -2.4981 H 1 UNK 0.0308
40 H15 -0.0497 1.8699 -2.1425 H 1 UNK 0.0308
41 H16 1.1588 4.5316 -1.5202 H 1 UNK 0.0268
42 H17 1.5800 3.4503 -2.8841 H 1 UNK 0.0268
43 H18 1.9590 2.7700 -0.0084 H 1 UNK 0.0273
44 H19 3.2134 3.3761 -1.1043 H 1 UNK 0.0273
45 H20 1.6996 0.8177 -1.4580 H 1 UNK 0.0376
46 H21 2.9675 1.4377 -2.5013 H 1 UNK 0.0376
47 H22 2.0615 0.9146 1.0875 H 1 UNK 0.0436
48 H23 3.4019 0.0137 1.8007 H 1 UNK 0.0436
49 H24 1.4678 -1.0256 -0.2104 H 1 UNK 0.0923
@<TRIPOS>BOND
1 1 21 1
2 1 22 1
3 2 14 2
4 3 18 ar
5 4 18 ar
6 5 24 ar
7 6 24 ar
8 7 14 am
9 7 15 1
10 8 23 1
11 9 10 1
12 9 11 1
13 9 12 1
14 9 13 1
15 10 11 1
16 10 14 1
17 15 16 2
18 15 18 1
19 16 17 1
20 17 19 1
21 19 20 1
22 20 21 1
23 22 23 1
24 23 24 1
25 7 25 1
26 8 26 1
27 8 27 1
28 8 28 1
29 10 29 1
30 11 30 1
31 11 31 1
32 12 32 1
33 12 33 1
34 12 34 1
35 13 35 1
36 13 36 1
37 13 37 1
38 16 38 1
39 17 39 1
40 17 40 1
41 19 41 1
42 19 42 1
43 20 43 1
44 20 44 1
45 21 45 1
46 21 46 1
47 22 47 1
48 22 48 1
49 23 49 1
@<TRIPOS>MOLECULE
FDBD01248
36 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.9571 -0.7478 -1.0576 S.3 1 UNK -0.1258
2 O 4.8684 -2.0933 -0.1666 O.3 1 UNK -0.3912
3 O1 2.4921 1.5454 1.4405 O.2 1 UNK -0.2748
4 O2 0.4368 3.0473 -0.7327 O.co2 1 UNK -0.5433
5 O3 -1.4447 2.1400 0.1986 O.co2 1 UNK -0.5433
6 N 1.6600 0.6474 -0.5773 N.am 1 UNK -0.2645
7 N1 -4.6317 -0.4415 0.4103 N.2 1 UNK -0.2761
8 N2 -6.9727 0.1637 0.1804 N.pl3 1 UNK -0.3494
9 C 2.0749 -0.7218 -0.9541 C.3 1 UNK 0.0491
10 C1 2.9790 -0.6941 0.3080 C.3 1 UNK 0.0809
11 C2 0.7602 -1.5035 -1.0527 C.3 1 UNK -0.0000
12 C3 2.4146 0.7225 0.5561 C.2 1 UNK 0.2275
13 C4 4.4738 -0.7475 0.1011 C.3 1 UNK 0.0653
14 C5 0.2990 0.7530 -0.6299 C.2 1 UNK 0.0684
15 C6 -0.2794 -0.4196 -0.9173 C.2 1 UNK 0.0104
16 C7 5.2198 -0.2465 1.3325 C.3 1 UNK -0.0382
17 C8 -0.3514 2.0251 -0.3325 C.2 1 UNK 0.0867
18 C9 -2.3392 -1.2005 0.6506 C.3 1 UNK 0.0176
19 C10 -3.8027 -1.5891 0.7894 C.3 1 UNK 0.0504
20 C11 -5.8997 -0.6393 0.4534 C.2 1 UNK 0.0732
21 H 4.3972 -2.4187 -0.9495 H 1 UNK 0.2098
22 H1 -7.8874 -0.1870 0.2778 H 1 UNK 0.1431
23 H2 -6.8303 1.0924 -0.1135 H 1 UNK 0.1431
24 H3 2.5601 -1.1000 -1.8296 H 1 UNK 0.0516
25 H4 2.9403 -1.4835 1.0293 H 1 UNK 0.0438
26 H5 0.6766 -2.2195 -0.2620 H 1 UNK 0.0337
27 H6 0.6689 -2.0696 -1.9561 H 1 UNK 0.0337
28 H7 4.7188 -0.1152 -0.7266 H 1 UNK 0.0598
29 H8 4.9847 -0.8696 2.1700 H 1 UNK 0.0255
30 H9 4.9249 0.7603 1.5431 H 1 UNK 0.0255
31 H10 6.2734 -0.2785 1.1488 H 1 UNK 0.0255
32 H11 -2.1353 -0.3664 1.2890 H 1 UNK 0.0398
33 H12 -1.7333 -2.0376 0.9283 H 1 UNK 0.0398
34 H13 -4.0180 -2.4168 0.1464 H 1 UNK 0.0517
35 H14 -4.0107 -1.8709 1.8004 H 1 UNK 0.0517
36 H15 -6.1606 -1.5918 0.7530 H 1 UNK 0.0990
@<TRIPOS>BOND
1 1 15 1
2 1 18 1
3 2 13 1
4 3 12 2
5 4 17 ar
6 5 17 ar
7 6 9 1
8 6 12 am
9 6 14 1
10 7 19 1
11 7 20 2
12 8 20 1
13 9 10 1
14 9 11 1
15 10 12 1
16 10 13 1
17 11 15 1
18 13 16 1
19 14 15 2
20 14 17 1
21 18 19 1
22 2 21 1
23 8 22 1
24 8 23 1
25 9 24 1
26 10 25 1
27 11 26 1
28 11 27 1
29 13 28 1
30 16 29 1
31 16 30 1
32 16 31 1
33 18 32 1
34 18 33 1
35 19 34 1
36 19 35 1
37 20 36 1
@<TRIPOS>MOLECULE
FDBD01249
83 84 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.5067 1.3725 -0.0825 S.3 1 UNK -0.1078
2 S1 -1.5113 1.9412 -2.2682 S.3 1 UNK -0.1078
3 O 5.8365 -1.1757 0.4987 O.3 1 UNK -0.5062
4 O1 -5.4563 -0.6706 1.3169 O.3 1 UNK -0.5062
5 C 5.7439 1.5556 -0.2839 C.3 1 UNK -0.0092
6 C1 -4.0739 1.6125 2.2955 C.3 1 UNK -0.0092
7 C2 3.5369 -2.7633 1.0201 C.3 1 UNK -0.0092
8 C3 -5.0678 -1.7814 -1.2708 C.3 1 UNK -0.0092
9 C4 4.5165 0.7479 -0.0171 C.ar 1 UNK 0.0007
10 C5 -3.8404 1.0359 0.8893 C.ar 1 UNK 0.0007
11 C6 3.4548 -1.3296 0.6103 C.ar 1 UNK 0.0007
12 C7 -4.3252 -0.5800 -0.7858 C.ar 1 UNK 0.0007
13 C8 4.6118 -0.5901 0.3649 C.ar 1 UNK 0.1242
14 C9 -4.5496 -0.0705 0.4932 C.ar 1 UNK 0.1242
15 C10 3.2641 1.3466 -0.1538 C.ar 1 UNK -0.0411
16 C11 -2.9200 1.6662 0.0873 C.ar 1 UNK -0.0411
17 C12 2.2023 -0.7309 0.4735 C.ar 1 UNK -0.0411
18 C13 -3.3980 0.0336 -1.6281 C.ar 1 UNK -0.0411
19 C14 2.1084 0.6066 0.0917 C.ar 1 UNK 0.0100
20 C15 -2.6955 1.1567 -1.1915 C.ar 1 UNK 0.0100
21 C16 0.0853 1.0503 -1.8647 C.3 1 UNK 0.0655
22 C17 5.3799 3.0157 -0.6931 C.3 1 UNK -0.0559
23 C18 6.7301 1.6931 0.9222 C.3 1 UNK -0.0559
24 C19 6.5856 0.9368 -1.4419 C.3 1 UNK -0.0559
25 C20 -5.5293 2.0650 2.5518 C.3 1 UNK -0.0559
26 C21 -3.7350 0.5444 3.3580 C.3 1 UNK -0.0559
27 C22 -3.1690 2.8453 2.5083 C.3 1 UNK -0.0559
28 C23 4.3254 -2.9237 2.3560 C.3 1 UNK -0.0559
29 C24 2.1164 -3.3704 1.2348 C.3 1 UNK -0.0559
30 C25 4.2469 -3.7118 -0.0006 C.3 1 UNK -0.0559
31 C26 -5.4844 -2.8034 -0.1627 C.3 1 UNK -0.0559
32 C27 -6.3945 -1.3750 -1.9827 C.3 1 UNK -0.0559
33 C28 -4.2156 -2.5970 -2.2910 C.3 1 UNK -0.0559
34 C29 -0.0339 -0.4435 -2.1834 C.3 1 UNK -0.0408
35 C30 1.1479 1.6912 -2.7708 C.3 1 UNK -0.0408
36 H 6.6138 -0.6791 0.3339 H 1 UNK 0.2922
37 H1 -5.6071 -0.3284 2.1761 H 1 UNK 0.2922
38 H2 3.1931 2.3366 -0.4365 H 1 UNK 0.0633
39 H3 -2.4072 2.4965 0.4230 H 1 UNK 0.0633
40 H4 1.3460 -1.2776 0.6548 H 1 UNK 0.0633
41 H5 -3.2318 -0.3434 -2.5743 H 1 UNK 0.0633
42 H6 4.8002 3.4697 0.0833 H 1 UNK 0.0238
43 H7 4.8122 3.0010 -1.6000 H 1 UNK 0.0238
44 H8 6.2776 3.5783 -0.8434 H 1 UNK 0.0238
45 H9 6.2137 2.1152 1.7589 H 1 UNK 0.0238
46 H10 7.5439 2.3308 0.6466 H 1 UNK 0.0238
47 H11 7.1075 0.7273 1.1863 H 1 UNK 0.0238
48 H12 5.9671 0.8142 -2.3063 H 1 UNK 0.0238
49 H13 6.9654 -0.0160 -1.1371 H 1 UNK 0.0238
50 H14 7.4018 1.5876 -1.6767 H 1 UNK 0.0238
51 H15 -6.1904 1.2351 2.4137 H 1 UNK 0.0238
52 H16 -5.7867 2.8442 1.8651 H 1 UNK 0.0238
53 H17 -5.6184 2.4290 3.5540 H 1 UNK 0.0238
54 H18 -4.3599 -0.3123 3.2145 H 1 UNK 0.0238
55 H19 -3.9016 0.9477 4.3350 H 1 UNK 0.0238
56 H20 -2.7087 0.2576 3.2607 H 1 UNK 0.0238
57 H21 -3.4003 3.5885 1.7741 H 1 UNK 0.0238
58 H22 -2.1434 2.5558 2.4120 H 1 UNK 0.0238
59 H23 -3.3362 3.2459 3.4863 H 1 UNK 0.0238
60 H24 3.8890 -2.2967 3.1052 H 1 UNK 0.0238
61 H25 5.3460 -2.6405 2.2040 H 1 UNK 0.0238
62 H26 4.2822 -3.9440 2.6754 H 1 UNK 0.0238
63 H27 1.5711 -2.7654 1.9287 H 1 UNK 0.0238
64 H28 2.2078 -4.3635 1.6226 H 1 UNK 0.0238
65 H29 1.5957 -3.3989 0.3005 H 1 UNK 0.0238
66 H30 5.2353 -3.3509 -0.1949 H 1 UNK 0.0238
67 H31 3.6896 -3.7344 -0.9137 H 1 UNK 0.0238
68 H32 4.3016 -4.6990 0.4084 H 1 UNK 0.0238
69 H33 -6.0769 -2.3061 0.5766 H 1 UNK 0.0238
70 H34 -4.6071 -3.2086 0.2968 H 1 UNK 0.0238
71 H35 -6.0542 -3.5947 -0.6033 H 1 UNK 0.0238
72 H36 -7.0039 -0.8120 -1.3070 H 1 UNK 0.0238
73 H37 -6.9200 -2.2558 -2.2875 H 1 UNK 0.0238
74 H38 -6.1699 -0.7784 -2.8420 H 1 UNK 0.0238
75 H39 -3.2953 -2.8919 -1.8317 H 1 UNK 0.0238
76 H40 -4.0084 -1.9906 -3.1479 H 1 UNK 0.0238
77 H41 -4.7585 -3.4681 -2.5934 H 1 UNK 0.0238
78 H42 -0.7747 -0.8853 -1.5502 H 1 UNK 0.0251
79 H43 0.9091 -0.9204 -2.0155 H 1 UNK 0.0251
80 H44 -0.3194 -0.5681 -3.2071 H 1 UNK 0.0251
81 H45 1.2275 2.7340 -2.5446 H 1 UNK 0.0251
82 H46 0.8638 1.5691 -3.7951 H 1 UNK 0.0251
83 H47 2.0923 1.2168 -2.6036 H 1 UNK 0.0251
@<TRIPOS>BOND
1 1 19 1
2 1 21 1
3 2 20 1
4 2 21 1
5 3 13 1
6 4 14 1
7 5 9 1
8 5 22 1
9 5 23 1
10 5 24 1
11 6 10 1
12 6 25 1
13 6 26 1
14 6 27 1
15 7 11 1
16 7 28 1
17 7 29 1
18 7 30 1
19 8 12 1
20 8 31 1
21 8 32 1
22 8 33 1
23 9 13 ar
24 9 15 ar
25 10 14 ar
26 10 16 ar
27 11 13 ar
28 11 17 ar
29 12 14 ar
30 12 18 ar
31 15 19 ar
32 16 20 ar
33 17 19 ar
34 18 20 ar
35 21 34 1
36 21 35 1
37 3 36 1
38 4 37 1
39 15 38 1
40 16 39 1
41 17 40 1
42 18 41 1
43 22 42 1
44 22 43 1
45 22 44 1
46 23 45 1
47 23 46 1
48 23 47 1
49 24 48 1
50 24 49 1
51 24 50 1
52 25 51 1
53 25 52 1
54 25 53 1
55 26 54 1
56 26 55 1
57 26 56 1
58 27 57 1
59 27 58 1
60 27 59 1
61 28 60 1
62 28 61 1
63 28 62 1
64 29 63 1
65 29 64 1
66 29 65 1
67 30 66 1
68 30 67 1
69 30 68 1
70 31 69 1
71 31 70 1
72 31 71 1
73 32 72 1
74 32 73 1
75 32 74 1
76 33 75 1
77 33 76 1
78 33 77 1
79 34 78 1
80 34 79 1
81 34 80 1
82 35 81 1
83 35 82 1
84 35 83 1
@<TRIPOS>MOLECULE
FDBD01250
29 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.7680 -0.6815 1.0889 S.2 1 UNK -0.0893
2 O 5.2075 1.4818 0.6267 O.co2 1 UNK -0.5492
3 O1 -1.9772 -2.4757 0.2560 O.2 1 UNK -0.2861
4 O2 3.3990 1.9068 -0.6712 O.co2 1 UNK -0.5492
5 C 3.4367 -0.1747 0.6060 C.3 1 UNK 0.0270
6 C1 2.1108 -0.5063 0.0408 C.ar 1 UNK -0.0013
7 C2 -0.2122 -1.0210 -0.2333 C.ar 1 UNK 0.0597
8 C3 1.7679 -0.7121 -1.2774 C.ar 1 UNK -0.0502
9 C4 4.5267 -1.2422 0.3482 C.3 1 UNK -0.0527
10 C5 0.3845 -1.0175 -1.4290 C.ar 1 UNK -0.0435
11 C6 -1.6548 -1.2977 0.0412 C.2 1 UNK 0.1997
12 C7 3.9866 1.1743 0.1143 C.2 1 UNK 0.0494
13 C8 -2.6598 -0.2470 0.0619 C.ar 1 UNK 0.0228
14 C9 -2.2907 1.0762 -0.1809 C.ar 1 UNK -0.0509
15 C10 -3.9931 -0.5621 0.3242 C.ar 1 UNK -0.0509
16 C11 -3.2548 2.0841 -0.1613 C.ar 1 UNK -0.0611
17 C12 -4.9571 0.4459 0.3437 C.ar 1 UNK -0.0611
18 C13 -4.5879 1.7690 0.1010 C.ar 1 UNK -0.0617
19 H 3.2365 -0.1303 1.6562 H 1 UNK 0.0411
20 H1 2.4346 -0.6521 -2.0628 H 1 UNK 0.0626
21 H2 4.7341 -1.2942 -0.7002 H 1 UNK 0.0239
22 H3 4.1810 -2.1950 0.6910 H 1 UNK 0.0239
23 H4 5.4188 -0.9756 0.8755 H 1 UNK 0.0239
24 H5 -0.0862 -1.2075 -2.3275 H 1 UNK 0.0630
25 H6 -1.3043 1.3094 -0.3750 H 1 UNK 0.0625
26 H7 -4.2663 -1.5409 0.5038 H 1 UNK 0.0625
27 H8 -2.9817 3.0630 -0.3409 H 1 UNK 0.0618
28 H9 -5.9435 0.2128 0.5377 H 1 UNK 0.0618
29 H10 -5.3012 2.5147 0.1155 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 ar
2 1 7 ar
3 2 12 ar
4 3 11 2
5 4 12 ar
6 5 6 1
7 5 9 1
8 5 12 1
9 6 8 ar
10 7 10 ar
11 7 11 1
12 8 10 ar
13 11 13 1
14 13 14 ar
15 13 15 ar
16 14 16 ar
17 15 17 ar
18 16 18 ar
19 17 18 ar
20 5 19 1
21 8 20 1
22 9 21 1
23 9 22 1
24 9 23 1
25 10 24 1
26 14 25 1
27 15 26 1
28 16 27 1
29 17 28 1
30 18 29 1
@<TRIPOS>MOLECULE
FDBD01251
94 97 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 4.7214 -1.4774 1.8958 O.3 1 UNK -0.3899
2 O1 8.6081 2.6623 -0.4629 O.2 1 UNK -0.2738
3 O2 7.7896 6.7640 0.0741 O.2 1 UNK -0.2526
4 O3 4.6832 -4.8068 -1.5074 O.2 1 UNK -0.2721
5 O4 1.6671 -4.3624 -1.3288 O.3 1 UNK -0.4822
6 N 6.4426 5.0022 0.3455 N.am 1 UNK -0.2738
7 N1 6.4265 2.0447 -0.4463 N.am 1 UNK -0.3105
8 N2 4.3637 -2.6886 -0.7521 N.am 1 UNK -0.3069
9 N3 6.3928 6.8817 1.7799 N.am 1 UNK -0.2992
10 C 6.7467 0.6481 -0.2106 C.3 1 UNK 0.0295
11 C1 7.0376 4.3717 -0.8227 C.3 1 UNK 0.1059
12 C2 5.4402 -0.1381 0.0088 C.3 1 UNK -0.0063
13 C3 5.6975 -1.4028 0.8533 C.3 1 UNK 0.0755
14 C4 6.1823 4.5295 -2.0974 C.3 1 UNK -0.0195
15 C5 5.6088 -2.6804 -0.0066 C.3 1 UNK 0.0531
16 C6 7.4999 0.0829 -1.4317 C.3 1 UNK -0.0091
17 C7 7.4248 2.9442 -0.5590 C.2 1 UNK 0.2341
18 C8 5.3693 4.3614 1.0901 C.3 1 UNK 0.0183
19 C9 5.3934 4.7786 2.5680 C.3 1 UNK -0.0214
20 C10 6.8172 -2.7856 -0.9566 C.3 1 UNK -0.0068
21 C11 6.8980 6.2258 0.7111 C.2 1 UNK 0.3028
22 C12 6.0930 6.0183 -2.4794 C.3 1 UNK -0.0605
23 C13 4.7611 3.9743 -1.8860 C.3 1 UNK -0.0605
24 C14 5.3186 6.3128 2.5761 C.3 1 UNK 0.0145
25 C15 8.8888 -0.4228 -1.0479 C.ar 1 UNK -0.0456
26 C16 8.0342 -3.3303 -0.2148 C.ar 1 UNK -0.0455
27 C17 4.0070 -3.7934 -1.4351 C.2 1 UNK 0.2510
28 C18 9.4767 -0.0702 0.1707 C.ar 1 UNK -0.0585
29 C19 9.5780 -1.2548 -1.9337 C.ar 1 UNK -0.0585
30 C20 8.3730 -2.8471 1.0522 C.ar 1 UNK -0.0585
31 C21 8.8180 -4.3193 -0.8144 C.ar 1 UNK -0.0585
32 C22 2.6752 -3.7243 -2.1257 C.3 1 UNK 0.1652
33 C23 10.7416 -0.5581 0.5079 C.ar 1 UNK -0.0615
34 C24 10.8368 -1.7561 -1.5923 C.ar 1 UNK -0.0615
35 C25 11.4183 -1.4083 -0.3703 C.ar 1 UNK -0.0617
36 C26 9.5009 -3.3403 1.7128 C.ar 1 UNK -0.0615
37 C27 9.9492 -4.8097 -0.1572 C.ar 1 UNK -0.0615
38 C28 10.2913 -4.3198 1.1060 C.ar 1 UNK -0.0617
39 C29 1.6001 -3.8981 -0.0135 C.ar 1 UNK 0.1270
40 C30 1.6679 -4.8129 1.0414 C.ar 1 UNK -0.0085
41 C31 1.4714 -2.5315 0.2615 C.ar 1 UNK -0.0085
42 C32 1.6473 -4.3651 2.3643 C.ar 1 UNK -0.0554
43 C33 1.4685 -2.0842 1.5853 C.ar 1 UNK -0.0554
44 C34 1.7703 -6.3080 0.7551 C.3 1 UNK -0.0362
45 C35 1.3286 -1.5067 -0.8600 C.3 1 UNK -0.0362
46 C36 1.5635 -2.9980 2.6376 C.ar 1 UNK -0.0610
47 H 4.7700 -0.6773 2.4421 H 1 UNK 0.2099
48 H1 5.4882 2.3325 -0.5232 H 1 UNK 0.1490
49 H2 3.7842 -1.8928 -0.7586 H 1 UNK 0.1492
50 H3 6.7599 7.7621 2.0236 H 1 UNK 0.1502
51 H4 7.3666 0.5574 0.6568 H 1 UNK 0.0502
52 H5 7.9446 4.9045 -1.0188 H 1 UNK 0.0600
53 H6 5.0402 -0.4258 -0.9410 H 1 UNK 0.0309
54 H7 4.7468 0.4877 0.5307 H 1 UNK 0.0309
55 H8 6.6840 -1.3371 1.2623 H 1 UNK 0.0612
56 H9 6.6510 3.9752 -2.8835 H 1 UNK 0.0318
57 H10 5.6270 -3.5324 0.6405 H 1 UNK 0.0527
58 H11 7.6015 0.8550 -2.1654 H 1 UNK 0.0331
59 H12 6.9384 -0.7407 -1.8206 H 1 UNK 0.0331
60 H13 5.4849 3.2996 1.0251 H 1 UNK 0.0466
61 H14 4.4347 4.6655 0.6671 H 1 UNK 0.0466
62 H15 6.2987 4.4481 3.0329 H 1 UNK 0.0295
63 H16 4.5806 4.3437 3.1113 H 1 UNK 0.0295
64 H17 7.0463 -1.8148 -1.3438 H 1 UNK 0.0332
65 H18 6.5718 -3.4531 -1.7561 H 1 UNK 0.0332
66 H19 5.6231 6.5623 -1.6868 H 1 UNK 0.0233
67 H20 5.5163 6.1229 -3.3746 H 1 UNK 0.0233
68 H21 7.0775 6.4044 -2.6423 H 1 UNK 0.0233
69 H22 4.2784 4.5191 -1.1017 H 1 UNK 0.0233
70 H23 4.8184 2.9398 -1.6187 H 1 UNK 0.0233
71 H24 4.1993 4.0783 -2.7907 H 1 UNK 0.0233
72 H25 4.3782 6.6211 2.1693 H 1 UNK 0.0463
73 H26 5.4168 6.6575 3.5843 H 1 UNK 0.0463
74 H27 8.9747 0.5523 0.8230 H 1 UNK 0.0620
75 H28 9.1561 -1.4999 -2.8430 H 1 UNK 0.0620
76 H29 7.7887 -2.1244 1.5007 H 1 UNK 0.0620
77 H30 8.5612 -4.6879 -1.7435 H 1 UNK 0.0620
78 H31 2.4089 -2.6991 -2.2771 H 1 UNK 0.0795
79 H32 2.7449 -4.2279 -3.0672 H 1 UNK 0.0795
80 H33 11.1759 -0.2907 1.4051 H 1 UNK 0.0618
81 H34 11.3367 -2.3828 -2.2422 H 1 UNK 0.0618
82 H35 12.3473 -1.7793 -0.1165 H 1 UNK 0.0618
83 H36 9.7500 -2.9816 2.6478 H 1 UNK 0.0618
84 H37 10.5323 -5.5340 -0.6048 H 1 UNK 0.0618
85 H38 11.1276 -4.6814 1.5906 H 1 UNK 0.0618
86 H39 1.6940 -5.0444 3.1398 H 1 UNK 0.0621
87 H40 1.3959 -1.0746 1.7864 H 1 UNK 0.0621
88 H41 1.7730 -6.4692 -0.3027 H 1 UNK 0.0279
89 H42 0.9334 -6.8127 1.1907 H 1 UNK 0.0279
90 H43 2.6764 -6.6906 1.1765 H 1 UNK 0.0279
91 H44 1.3494 -2.0074 -1.8054 H 1 UNK 0.0279
92 H45 2.1367 -0.8072 -0.8090 H 1 UNK 0.0279
93 H46 0.3996 -0.9869 -0.7520 H 1 UNK 0.0279
94 H47 1.5717 -2.6639 3.6140 H 1 UNK 0.0618
@<TRIPOS>BOND
1 17 2 2
2 21 3 2
3 27 4 2
4 32 5 1
5 5 39 1
6 6 18 1
7 6 21 am
8 7 17 am
9 27 8 am
10 21 9 am
11 9 24 1
12 10 7 1
13 12 10 1
14 10 16 1
15 11 6 1
16 11 14 1
17 17 11 1
18 13 1 1
19 13 12 1
20 15 13 1
21 14 22 1
22 14 23 1
23 8 15 1
24 15 20 1
25 16 25 1
26 18 19 1
27 19 24 1
28 20 26 1
29 25 28 ar
30 25 29 ar
31 26 30 ar
32 26 31 ar
33 27 32 1
34 28 33 ar
35 29 34 ar
36 30 36 ar
37 31 37 ar
38 33 35 ar
39 34 35 ar
40 36 38 ar
41 37 38 ar
42 39 40 ar
43 39 41 ar
44 40 42 ar
45 40 44 1
46 41 43 ar
47 41 45 1
48 42 46 ar
49 43 46 ar
50 1 47 1
51 7 48 1
52 8 49 1
53 9 50 1
54 10 51 1
55 11 52 1
56 12 53 1
57 12 54 1
58 13 55 1
59 14 56 1
60 15 57 1
61 16 58 1
62 16 59 1
63 18 60 1
64 18 61 1
65 19 62 1
66 19 63 1
67 20 64 1
68 20 65 1
69 22 66 1
70 22 67 1
71 22 68 1
72 23 69 1
73 23 70 1
74 23 71 1
75 24 72 1
76 24 73 1
77 28 74 1
78 29 75 1
79 30 76 1
80 31 77 1
81 32 78 1
82 32 79 1
83 33 80 1
84 34 81 1
85 35 82 1
86 36 83 1
87 37 84 1
88 38 85 1
89 42 86 1
90 43 87 1
91 44 88 1
92 44 89 1
93 44 90 1
94 45 91 1
95 45 92 1
96 45 93 1
97 46 94 1
@<TRIPOS>MOLECULE
FDBD01252
60 62 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.5499 0.9036 -1.3263 S.3 1 UNK -0.1273
2 O -0.3078 1.2354 2.6550 O.2 1 UNK -0.2734
3 O1 -3.2653 0.5782 -0.4681 O.3 1 UNK -0.4235
4 O2 -2.5402 2.7721 -0.5282 O.2 1 UNK -0.2486
5 O3 4.4932 1.9503 0.5207 O.2 1 UNK -0.2692
6 O4 -5.5177 -0.1757 -0.5563 O.3 1 UNK -0.3941
7 O5 -6.3616 -1.9962 0.3555 O.3 1 UNK -0.4340
8 O6 -4.7899 -0.7977 1.5408 O.2 1 UNK -0.2027
9 N -0.1402 1.8697 0.3879 N.am 1 UNK -0.2708
10 N1 2.6725 0.9305 1.5312 N.am 1 UNK -0.2968
11 N2 6.1700 0.1140 1.7240 N.4 1 UNK 0.2307
12 C 1.1887 2.2282 -0.1165 C.3 1 UNK 0.1005
13 C1 -0.2587 0.7343 -1.7389 C.3 1 UNK 0.0417
14 C2 -0.9643 0.9625 -0.3849 C.3 1 UNK 0.1382
15 C3 1.7145 2.0231 1.3108 C.3 1 UNK 0.1278
16 C4 0.2603 1.6647 1.6765 C.2 1 UNK 0.2402
17 C5 -0.5173 -0.6761 -2.2719 C.3 1 UNK -0.0484
18 C6 -0.5964 1.7737 -2.8164 C.3 1 UNK -0.0484
19 C7 -2.3289 1.5686 -0.4691 C.2 1 UNK 0.3321
20 C8 4.0032 0.9884 1.1100 C.2 1 UNK 0.2665
21 C9 4.7871 -0.2779 1.4366 C.3 1 UNK 0.0789
22 C10 -4.6484 0.9765 -0.5438 C.3 1 UNK 0.2498
23 C11 4.6945 -1.2780 0.3028 C.ar 1 UNK 0.0091
24 C12 -4.8780 1.7233 -1.8502 C.3 1 UNK 0.0101
25 C13 3.6668 -2.2042 0.3028 C.ar 1 UNK -0.0528
26 C14 5.6399 -1.2425 -0.7065 C.ar 1 UNK -0.0528
27 C15 3.5817 -3.1254 -0.7413 C.ar 1 UNK -0.0613
28 C16 5.5548 -2.1636 -1.7505 C.ar 1 UNK -0.0613
29 C17 -5.4846 -0.9718 0.5488 C.2 1 UNK 0.5131
30 C18 4.5257 -3.1051 -1.7677 C.ar 1 UNK -0.0617
31 C19 -6.4567 -2.9388 1.4285 C.3 1 UNK 0.0931
32 C20 -5.4468 -4.0441 1.2048 C.3 1 UNK -0.0305
33 H 2.3622 0.1206 1.9971 H 1 UNK 0.1497
34 H1 6.1805 0.7857 2.4915 H 1 UNK 0.2005
35 H2 6.5822 0.5398 0.8939 H 1 UNK 0.2005
36 H3 6.7096 -0.7108 1.9866 H 1 UNK 0.2005
37 H4 1.4874 3.1261 -0.6159 H 1 UNK 0.0640
38 H5 -1.0885 -0.0057 0.0534 H 1 UNK 0.0631
39 H6 2.2866 2.7831 1.8006 H 1 UNK 0.0622
40 H7 -0.2791 -1.3930 -1.5141 H 1 UNK 0.0244
41 H8 0.0945 -0.8500 -3.1323 H 1 UNK 0.0244
42 H9 -1.5482 -0.7718 -2.5421 H 1 UNK 0.0244
43 H10 -0.4124 2.7561 -2.4344 H 1 UNK 0.0244
44 H11 -1.6275 1.6839 -3.0879 H 1 UNK 0.0244
45 H12 0.0153 1.6058 -3.6781 H 1 UNK 0.0244
46 H13 4.3752 -0.7675 2.2943 H 1 UNK 0.1002
47 H14 -4.8644 1.5872 0.3078 H 1 UNK 0.1205
48 H15 -4.6513 1.0791 -2.6739 H 1 UNK 0.0301
49 H16 -4.2433 2.5840 -1.8853 H 1 UNK 0.0301
50 H17 -5.9008 2.0318 -1.9097 H 1 UNK 0.0301
51 H18 2.9718 -2.2135 1.0657 H 1 UNK 0.0622
52 H19 6.3987 -0.5433 -0.6873 H 1 UNK 0.0622
53 H20 2.8203 -3.8219 -0.7542 H 1 UNK 0.0618
54 H21 6.2532 -2.1485 -2.5102 H 1 UNK 0.0618
55 H22 4.4629 -3.7867 -2.5400 H 1 UNK 0.0618
56 H23 -7.4426 -3.3537 1.4551 H 1 UNK 0.0696
57 H24 -6.2565 -2.4491 2.3586 H 1 UNK 0.0696
58 H25 -5.6509 -4.5307 0.2740 H 1 UNK 0.0262
59 H26 -5.5141 -4.7553 2.0014 H 1 UNK 0.0262
60 H27 -4.4615 -3.6275 1.1809 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 12 1
2 1 13 1
3 2 16 2
4 3 19 1
5 3 22 1
6 4 19 2
7 5 20 2
8 6 22 1
9 6 29 1
10 7 29 1
11 7 31 1
12 8 29 2
13 9 12 1
14 9 14 1
15 9 16 am
16 10 15 1
17 10 20 am
18 11 21 1
19 12 15 1
20 13 14 1
21 13 17 1
22 13 18 1
23 14 19 1
24 15 16 1
25 20 21 1
26 21 23 1
27 22 24 1
28 23 25 ar
29 23 26 ar
30 25 27 ar
31 26 28 ar
32 27 30 ar
33 28 30 ar
34 31 32 1
35 10 33 1
36 11 34 1
37 11 35 1
38 11 36 1
39 12 37 1
40 14 38 1
41 15 39 1
42 17 40 1
43 17 41 1
44 17 42 1
45 18 43 1
46 18 44 1
47 18 45 1
48 21 46 1
49 22 47 1
50 24 48 1
51 24 49 1
52 24 50 1
53 25 51 1
54 26 52 1
55 27 53 1
56 28 54 1
57 30 55 1
58 31 56 1
59 31 57 1
60 32 58 1
61 32 59 1
62 32 60 1
@<TRIPOS>MOLECULE
FDBD01253
45 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.5677 1.5735 0.4355 S.3 1 UNK -0.1275
2 O -1.7272 -2.6673 -0.7486 O.2 1 UNK -0.2734
3 O1 -5.6450 -0.0358 -1.3787 O.co2 1 UNK -0.5478
4 O2 -5.1925 -1.4572 0.3449 O.co2 1 UNK -0.5478
5 O3 1.9625 -0.6125 2.0626 O.2 1 UNK -0.2699
6 O4 2.2372 2.3150 0.4677 O.3 1 UNK -0.4942
7 O5 3.4902 -2.2189 -0.4830 O.3 1 UNK -0.4942
8 N -2.6222 -0.7957 0.3767 N.am 1 UNK -0.2761
9 N1 0.5486 -0.6410 0.2271 N.am 1 UNK -0.2975
10 C -1.7259 -0.0500 1.2652 C.3 1 UNK 0.1003
11 C1 -3.2962 1.4370 -0.2455 C.3 1 UNK 0.0366
12 C2 -3.4434 -0.0656 -0.5677 C.3 1 UNK 0.0807
13 C3 -0.6479 -1.0958 0.9491 C.3 1 UNK 0.1279
14 C4 -1.7102 -1.7566 0.0480 C.2 1 UNK 0.2401
15 C5 -4.2671 1.9574 0.8231 C.3 1 UNK -0.0486
16 C6 -3.4014 2.2915 -1.5099 C.3 1 UNK -0.0486
17 C7 -4.8320 -0.6100 -0.4585 C.2 1 UNK 0.0635
18 C8 1.7535 -0.4413 0.8644 C.2 1 UNK 0.2518
19 C9 2.8575 0.0450 -0.0026 C.ar 1 UNK 0.1197
20 C10 3.0397 1.4060 -0.1547 C.ar 1 UNK 0.1357
21 C11 3.6709 -0.8764 -0.6335 C.ar 1 UNK 0.1357
22 C12 4.0756 1.8633 -0.9695 C.ar 1 UNK -0.0190
23 C13 4.7066 -0.4190 -1.4483 C.ar 1 UNK -0.0190
24 C14 4.9090 0.9508 -1.6162 C.ar 1 UNK -0.0548
25 C15 2.6395 2.7535 1.7635 C.3 1 UNK 0.0788
26 C16 4.1878 -2.8501 0.5887 C.3 1 UNK 0.0788
27 H 0.4872 -0.4740 -0.7412 H 1 UNK 0.1499
28 H1 -1.8704 0.1968 2.2963 H 1 UNK 0.0640
29 H2 -3.1515 -0.1811 -1.5906 H 1 UNK 0.0576
30 H3 -0.1270 -1.6032 1.7340 H 1 UNK 0.0622
31 H4 -4.1862 1.3538 1.7029 H 1 UNK 0.0244
32 H5 -5.2684 1.9098 0.4488 H 1 UNK 0.0244
33 H6 -4.0237 2.9714 1.0627 H 1 UNK 0.0244
34 H7 -2.7213 1.9211 -2.2483 H 1 UNK 0.0244
35 H8 -3.1559 3.3063 -1.2760 H 1 UNK 0.0244
36 H9 -4.4006 2.2447 -1.8899 H 1 UNK 0.0244
37 H10 4.2253 2.8768 -1.0938 H 1 UNK 0.0654
38 H11 5.3231 -1.0941 -1.9269 H 1 UNK 0.0654
39 H12 5.6754 1.2891 -2.2189 H 1 UNK 0.0620
40 H13 1.9285 3.4602 2.1376 H 1 UNK 0.0660
41 H14 3.6025 3.2156 1.7006 H 1 UNK 0.0660
42 H15 2.6894 1.9137 2.4247 H 1 UNK 0.0660
43 H16 3.9606 -3.8957 0.5953 H 1 UNK 0.0660
44 H17 3.8851 -2.4134 1.5175 H 1 UNK 0.0660
45 H18 5.2411 -2.7148 0.4574 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 10 1
2 1 11 1
3 2 14 2
4 3 17 ar
5 4 17 ar
6 5 18 2
7 6 20 1
8 6 25 1
9 7 21 1
10 7 26 1
11 8 10 1
12 8 12 1
13 8 14 am
14 9 13 1
15 9 18 am
16 10 13 1
17 11 12 1
18 11 15 1
19 11 16 1
20 12 17 1
21 13 14 1
22 18 19 1
23 19 20 ar
24 19 21 ar
25 20 22 ar
26 21 23 ar
27 22 24 ar
28 23 24 ar
29 9 27 1
30 10 28 1
31 12 29 1
32 13 30 1
33 15 31 1
34 15 32 1
35 15 33 1
36 16 34 1
37 16 35 1
38 16 36 1
39 22 37 1
40 23 38 1
41 24 39 1
42 25 40 1
43 25 41 1
44 25 42 1
45 26 43 1
46 26 44 1
47 26 45 1
@<TRIPOS>MOLECULE
FDBD01254
62 64 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.1522 0.2200 1.1017 S.3 1 UNK -0.1273
2 O 0.6819 -3.1311 -1.7198 O.2 1 UNK -0.2734
3 O1 -3.0095 -0.8749 -1.2490 O.3 1 UNK -0.4260
4 O2 -2.6772 -2.2177 0.6020 O.2 1 UNK -0.2486
5 O3 4.3428 -1.4205 1.7098 O.2 1 UNK -0.2692
6 O4 -5.2606 -0.6147 -0.4490 O.3 1 UNK -0.4269
7 O5 -4.6676 1.4058 -1.3769 O.2 1 UNK -0.2502
8 N -0.0020 -1.9135 0.1828 N.am 1 UNK -0.2708
9 N1 3.1416 -1.7025 -0.2534 N.am 1 UNK -0.2968
10 N2 6.5939 -0.8154 0.2273 N.4 1 UNK 0.2307
11 C 1.0184 -1.6030 1.1885 C.3 1 UNK 0.1005
12 C1 -0.6454 0.3683 0.6367 C.3 1 UNK 0.0417
13 C2 -0.8913 -0.8608 -0.2647 C.3 1 UNK 0.1382
14 C3 2.0091 -2.4101 0.3383 C.3 1 UNK 0.1278
15 C4 0.8261 -2.6395 -0.6234 C.2 1 UNK 0.2402
16 C5 -0.8541 1.6744 -0.1320 C.3 1 UNK -0.0484
17 C6 -1.4685 0.3832 1.9319 C.3 1 UNK -0.0484
18 C7 -2.2810 -1.4120 -0.2292 C.2 1 UNK 0.3319
19 C8 4.2342 -1.2585 0.4953 C.2 1 UNK 0.2665
20 C9 5.2756 -0.5284 -0.3456 C.3 1 UNK 0.0789
21 C10 -4.3770 -1.3056 -1.3472 C.3 1 UNK 0.2388
22 C11 4.9811 0.9564 -0.4005 C.ar 1 UNK 0.0091
23 C12 -6.2810 1.3373 0.4569 C.3 1 UNK 0.0595
24 C13 4.1684 1.4692 -1.4115 C.ar 1 UNK -0.0528
25 C14 5.5221 1.8108 0.5603 C.ar 1 UNK -0.0528
26 C15 -5.3112 0.7453 -0.5704 C.2 1 UNK 0.3152
27 C16 -7.6922 0.7877 0.2105 C.3 1 UNK -0.0499
28 C17 -5.8047 0.9767 1.8706 C.3 1 UNK -0.0499
29 C18 -6.3092 2.8674 0.3138 C.3 1 UNK -0.0499
30 C19 3.8969 2.8365 -1.4621 C.ar 1 UNK -0.0613
31 C20 5.2504 3.1781 0.5098 C.ar 1 UNK -0.0613
32 C21 4.4378 3.6909 -0.5014 C.ar 1 UNK -0.0617
33 H 3.1346 -1.5309 -1.2228 H 1 UNK 0.1497
34 H1 6.7455 -1.8239 0.2430 H 1 UNK 0.2005
35 H2 6.6381 -0.4501 1.1786 H 1 UNK 0.2005
36 H3 7.3155 -0.3719 -0.3411 H 1 UNK 0.2005
37 H4 1.0000 -1.8136 2.2374 H 1 UNK 0.0640
38 H5 -0.7201 -0.5331 -1.2688 H 1 UNK 0.0631
39 H6 2.5909 -3.1965 0.7718 H 1 UNK 0.0622
40 H7 -0.2767 1.6544 -1.0326 H 1 UNK 0.0244
41 H8 -0.5412 2.4988 0.4741 H 1 UNK 0.0244
42 H9 -1.8904 1.7835 -0.3751 H 1 UNK 0.0244
43 H10 -1.3160 -0.5337 2.4620 H 1 UNK 0.0244
44 H11 -2.5063 0.4892 1.6938 H 1 UNK 0.0244
45 H12 -1.1571 1.2045 2.5430 H 1 UNK 0.0244
46 H13 5.2511 -0.8702 -1.3592 H 1 UNK 0.1002
47 H14 -4.4195 -2.3517 -1.1264 H 1 UNK 0.1168
48 H15 -4.7053 -1.0876 -2.3420 H 1 UNK 0.1168
49 H16 3.7679 0.8370 -2.1221 H 1 UNK 0.0622
50 H17 6.1233 1.4314 1.3084 H 1 UNK 0.0622
51 H18 -7.6821 -0.2778 0.3082 H 1 UNK 0.0240
52 H19 -8.0108 1.0524 -0.7761 H 1 UNK 0.0240
53 H20 -8.3678 1.2052 0.9276 H 1 UNK 0.0240
54 H21 -5.7822 -0.0876 1.9787 H 1 UNK 0.0240
55 H22 -6.4769 1.3942 2.5908 H 1 UNK 0.0240
56 H23 -4.8229 1.3721 2.0279 H 1 UNK 0.0240
57 H24 -6.6405 3.1276 -0.6698 H 1 UNK 0.0240
58 H25 -5.3264 3.2588 0.4743 H 1 UNK 0.0240
59 H26 -6.9804 3.2810 1.0372 H 1 UNK 0.0240
60 H27 3.2959 3.2159 -2.2103 H 1 UNK 0.0618
61 H28 5.6506 3.8103 1.2206 H 1 UNK 0.0618
62 H29 4.2368 4.7025 -0.5387 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 11 1
2 1 12 1
3 2 15 2
4 3 18 1
5 3 21 1
6 4 18 2
7 5 19 2
8 6 21 1
9 6 26 1
10 7 26 2
11 8 11 1
12 8 13 1
13 8 15 am
14 9 14 1
15 9 19 am
16 10 20 1
17 11 14 1
18 12 13 1
19 12 16 1
20 12 17 1
21 13 18 1
22 14 15 1
23 19 20 1
24 20 22 1
25 22 24 ar
26 22 25 ar
27 23 26 1
28 23 27 1
29 23 28 1
30 23 29 1
31 24 30 ar
32 25 31 ar
33 30 32 ar
34 31 32 ar
35 9 33 1
36 10 34 1
37 10 35 1
38 10 36 1
39 11 37 1
40 13 38 1
41 14 39 1
42 16 40 1
43 16 41 1
44 16 42 1
45 17 43 1
46 17 44 1
47 17 45 1
48 20 46 1
49 21 47 1
50 21 48 1
51 24 49 1
52 25 50 1
53 27 51 1
54 27 52 1
55 27 53 1
56 28 54 1
57 28 55 1
58 28 56 1
59 29 57 1
60 29 58 1
61 29 59 1
62 30 60 1
63 31 61 1
64 32 62 1
@<TRIPOS>MOLECULE
FDBD01255
63 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.1389 1.1139 0.4864 S.3 1 UNK -0.1270
2 O 0.8700 -3.1158 -0.7175 O.2 1 UNK -0.2731
3 O1 -2.9223 -1.0411 -1.2184 O.3 1 UNK -0.4260
4 O2 -2.5729 -1.4925 1.0205 O.2 1 UNK -0.2486
5 O3 -5.0927 -0.8052 -0.2139 O.3 1 UNK -0.4269
6 O4 -5.3573 0.8841 -1.7537 O.2 1 UNK -0.2502
7 N 0.0954 -1.2606 0.5188 N.am 1 UNK -0.2703
8 N1 3.1652 -1.0619 -0.0066 N.2 1 UNK -0.2611
9 N2 5.4665 -0.4520 0.0165 N.pl3 1 UNK -0.3214
10 C 1.0803 -0.5185 1.3113 C.3 1 UNK 0.1045
11 C1 -0.6531 0.9743 -0.0022 C.3 1 UNK 0.0417
12 C2 -0.8280 -0.5259 -0.3221 C.3 1 UNK 0.1382
13 C3 2.1219 -1.5550 0.8679 C.3 1 UNK 0.1557
14 C4 0.9702 -2.2128 0.0820 C.2 1 UNK 0.2445
15 C5 -0.9006 1.8407 -1.2385 C.3 1 UNK -0.0484
16 C6 -1.5032 1.4785 1.1720 C.3 1 UNK -0.0484
17 C7 -2.1936 -1.0792 -0.0669 C.2 1 UNK 0.3319
18 C8 4.3128 -0.8974 0.5753 C.2 1 UNK 0.0793
19 C9 5.5231 -0.1414 -1.4106 C.3 1 UNK 0.0130
20 C10 6.6798 -0.3234 0.8186 C.3 1 UNK 0.0130
21 C11 6.5103 0.9622 -1.7865 C.3 1 UNK -0.0372
22 C12 6.7913 1.0925 1.3777 C.3 1 UNK -0.0372
23 C13 6.4133 2.2150 -0.9158 C.3 1 UNK -0.0516
24 C14 7.2579 2.1284 0.3561 C.3 1 UNK -0.0516
25 C15 -4.2682 -1.5382 -1.1346 C.3 1 UNK 0.2388
26 C16 -6.4204 1.0610 0.4392 C.3 1 UNK 0.0595
27 C17 -5.5746 0.3962 -0.6512 C.2 1 UNK 0.3152
28 C18 -6.9375 2.4169 -0.0676 C.3 1 UNK -0.0499
29 C19 -5.5531 1.2912 1.6843 C.3 1 UNK -0.0499
30 C20 -7.6195 0.1660 0.7795 C.3 1 UNK -0.0499
31 H 1.0487 -0.2826 2.3545 H 1 UNK 0.0643
32 H1 -0.6498 -0.6296 -1.3720 H 1 UNK 0.0631
33 H2 2.7329 -2.0656 1.5827 H 1 UNK 0.0669
34 H3 -0.3040 1.4816 -2.0509 H 1 UNK 0.0244
35 H4 -0.6356 2.8546 -1.0224 H 1 UNK 0.0244
36 H5 -1.9352 1.7919 -1.5069 H 1 UNK 0.0244
37 H6 -1.3233 0.8667 2.0312 H 1 UNK 0.0244
38 H7 -2.5393 1.4288 0.9094 H 1 UNK 0.0244
39 H8 -1.2397 2.4915 1.3940 H 1 UNK 0.0244
40 H9 4.3531 -1.1324 1.5794 H 1 UNK 0.0995
41 H10 4.5467 0.1643 -1.7239 H 1 UNK 0.0464
42 H11 5.8638 -1.0302 -1.8994 H 1 UNK 0.0464
43 H12 7.5325 -0.5302 0.2062 H 1 UNK 0.0464
44 H13 6.6379 -1.0185 1.6310 H 1 UNK 0.0464
45 H14 6.3267 1.2447 -2.8021 H 1 UNK 0.0280
46 H15 7.4908 0.5604 -1.6379 H 1 UNK 0.0280
47 H16 7.4901 1.0804 2.1879 H 1 UNK 0.0280
48 H17 5.8085 1.3822 1.6860 H 1 UNK 0.0280
49 H18 5.3903 2.3570 -0.6362 H 1 UNK 0.0266
50 H19 6.7884 3.0344 -1.4927 H 1 UNK 0.0266
51 H20 8.2603 1.8848 0.0719 H 1 UNK 0.0266
52 H21 7.1692 3.0802 0.8367 H 1 UNK 0.0266
53 H22 -4.2330 -2.5599 -0.8186 H 1 UNK 0.1168
54 H23 -4.7055 -1.4289 -2.1050 H 1 UNK 0.1168
55 H24 -6.1075 3.0481 -0.3075 H 1 UNK 0.0240
56 H25 -7.5294 2.8801 0.6939 H 1 UNK 0.0240
57 H26 -7.5356 2.2663 -0.9420 H 1 UNK 0.0240
58 H27 -4.7227 1.9162 1.4300 H 1 UNK 0.0240
59 H28 -5.1938 0.3510 2.0475 H 1 UNK 0.0240
60 H29 -6.1381 1.7668 2.4435 H 1 UNK 0.0240
61 H30 -8.2128 0.0157 -0.0981 H 1 UNK 0.0240
62 H31 -8.2131 0.6370 1.5350 H 1 UNK 0.0240
63 H32 -7.2687 -0.7788 1.1389 H 1 UNK 0.0240
@<TRIPOS>BOND
1 1 10 1
2 1 11 1
3 2 14 2
4 3 17 1
5 3 25 1
6 4 17 2
7 5 25 1
8 5 27 1
9 6 27 2
10 7 10 1
11 7 12 1
12 7 14 am
13 8 13 1
14 8 18 2
15 9 18 1
16 9 19 1
17 9 20 1
18 10 13 1
19 11 12 1
20 11 15 1
21 11 16 1
22 12 17 1
23 13 14 1
24 19 21 1
25 20 22 1
26 21 23 1
27 22 24 1
28 23 24 1
29 26 27 1
30 26 28 1
31 26 29 1
32 26 30 1
33 10 31 1
34 12 32 1
35 13 33 1
36 15 34 1
37 15 35 1
38 15 36 1
39 16 37 1
40 16 38 1
41 16 39 1
42 18 40 1
43 19 41 1
44 19 42 1
45 20 43 1
46 20 44 1
47 21 45 1
48 21 46 1
49 22 47 1
50 22 48 1
51 23 49 1
52 23 50 1
53 24 51 1
54 24 52 1
55 25 53 1
56 25 54 1
57 28 55 1
58 28 56 1
59 28 57 1
60 29 58 1
61 29 59 1
62 29 60 1
63 30 61 1
64 30 62 1
65 30 63 1
@<TRIPOS>MOLECULE
FDBD01256
32 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.0157 -1.4148 0.3388 S.O2 1 UNK 0.0019
2 O 0.9326 -1.8301 1.3824 O.2 1 UNK -0.1717
3 O1 0.0431 -2.0564 -0.9626 O.2 1 UNK -0.1717
4 O2 -3.9044 -0.6287 -1.3156 O.2 1 UNK -0.2754
5 O3 -1.0824 3.0989 -0.5139 O.co2 1 UNK -0.5478
6 O4 -2.7363 2.2896 0.8299 O.co2 1 UNK -0.5478
7 N -2.1600 -0.2357 0.2222 N.am 1 UNK -0.2683
8 N1 2.5209 0.3863 -0.5342 N.ar 1 UNK -0.0946
9 N2 3.0109 -0.8371 -0.7669 N.ar 1 UNK -0.0764
10 N3 4.2372 -0.8664 -0.2567 N.ar 1 UNK -0.1240
11 C 0.1424 0.4162 0.1024 C.3 1 UNK 0.1712
12 C1 -1.6519 -1.3910 0.9778 C.3 1 UNK 0.1536
13 C2 -1.2863 0.7675 -0.3557 C.3 1 UNK 0.0980
14 C3 -2.7670 -2.2176 0.3265 C.3 1 UNK 0.0629
15 C4 -3.1426 -0.9246 -0.4233 C.2 1 UNK 0.2210
16 C5 1.1834 0.7349 -0.9716 C.3 1 UNK 0.2021
17 C6 0.5484 1.0683 1.4332 C.3 1 UNK -0.0316
18 C7 -1.7991 2.1060 0.0674 C.2 1 UNK 0.0646
19 C8 3.4029 1.1758 0.1261 C.ar 1 UNK 0.2174
20 C9 4.4925 0.3587 0.2939 C.ar 1 UNK 0.1184
21 H 2.5504 -1.5748 -1.2283 H 1 UNK 0.2616
22 H1 -1.5396 -1.5792 2.0251 H 1 UNK 0.0750
23 H2 -1.2663 0.7938 -1.4252 H 1 UNK 0.0587
24 H3 -3.5131 -2.5808 1.0020 H 1 UNK 0.0393
25 H4 -2.5770 -3.1409 -0.1798 H 1 UNK 0.0393
26 H5 0.9512 0.1801 -1.8566 H 1 UNK 0.1078
27 H6 1.1564 1.7871 -1.1640 H 1 UNK 0.1078
28 H7 -0.1839 0.8414 2.1796 H 1 UNK 0.0254
29 H8 0.6114 2.1289 1.3061 H 1 UNK 0.0254
30 H9 1.5004 0.6888 1.7405 H 1 UNK 0.0254
31 H10 3.2838 2.1550 0.4294 H 1 UNK 0.1417
32 H11 5.3708 0.6279 0.7641 H 1 UNK 0.0911
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 11 1
4 1 12 1
5 4 15 2
6 5 18 ar
7 6 18 ar
8 7 12 1
9 7 13 1
10 7 15 am
11 8 9 ar
12 8 16 1
13 8 19 ar
14 9 10 ar
15 10 20 ar
16 11 13 1
17 11 16 1
18 11 17 1
19 12 14 1
20 13 18 1
21 14 15 1
22 19 20 ar
23 9 21 1
24 12 22 1
25 13 23 1
26 14 24 1
27 14 25 1
28 16 26 1
29 16 27 1
30 17 28 1
31 17 29 1
32 17 30 1
33 19 31 1
34 20 32 1
@<TRIPOS>MOLECULE
FDBD01257
39 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.0628 -0.6982 1.0501 S.3 1 UNK -0.1275
2 S1 -2.6601 -3.3371 -0.8893 S.2 1 UNK -0.1048
3 O 2.0325 2.1271 -2.1596 O.2 1 UNK -0.2734
4 O1 5.5672 -0.6606 0.0024 O.co2 1 UNK -0.5478
5 O2 4.4427 0.4102 1.6712 O.co2 1 UNK -0.5478
6 O3 -1.7230 1.5647 1.5369 O.2 1 UNK -0.2747
7 O4 -4.3303 2.4972 -0.1104 O.co2 1 UNK -0.5487
8 O5 -5.1571 0.4895 0.5519 O.co2 1 UNK -0.5487
9 N 2.5876 1.0918 -0.1138 N.am 1 UNK -0.2761
10 N1 -0.5725 1.3850 -0.4701 N.am 1 UNK -0.3010
11 C 1.5601 1.0615 0.9281 C.3 1 UNK 0.1003
12 C1 2.3218 -1.2860 -0.1883 C.3 1 UNK 0.0366
13 C2 3.3163 -0.1225 -0.4001 C.3 1 UNK 0.0807
14 C3 0.6989 1.9436 0.0092 C.3 1 UNK 0.1277
15 C4 1.8564 1.8249 -1.0014 C.2 1 UNK 0.2401
16 C5 2.9736 -2.5717 0.3311 C.3 1 UNK -0.0486
17 C6 1.5697 -1.6013 -1.4923 C.3 1 UNK -0.0486
18 C7 4.4727 -0.0801 0.5522 C.2 1 UNK 0.0635
19 C8 -1.6926 1.2418 0.3506 C.2 1 UNK 0.2267
20 C9 -2.8931 0.6272 -0.3671 C.3 1 UNK 0.1002
21 C10 -2.8249 -0.8795 -0.2673 C.ar 1 UNK -0.0231
22 C11 -4.2375 1.1584 0.1015 C.2 1 UNK 0.0580
23 C12 -2.8696 -1.5671 0.9608 C.ar 1 UNK -0.0505
24 C13 -2.7130 -1.6901 -1.3548 C.ar 1 UNK -0.0201
25 C14 -2.7884 -2.9287 0.7687 C.ar 1 UNK -0.0240
26 H -0.6373 1.0995 -1.4101 H 1 UNK 0.1496
27 H1 1.6665 1.3621 1.9495 H 1 UNK 0.0640
28 H2 3.7007 -0.2408 -1.3916 H 1 UNK 0.0576
29 H3 0.2972 2.8728 0.3556 H 1 UNK 0.0622
30 H4 3.5000 -2.3631 1.2390 H 1 UNK 0.0244
31 H5 3.6590 -2.9450 -0.4009 H 1 UNK 0.0244
32 H6 2.2170 -3.3049 0.5179 H 1 UNK 0.0244
33 H7 1.1104 -0.7091 -1.8638 H 1 UNK 0.0244
34 H8 0.8167 -2.3370 -1.3008 H 1 UNK 0.0244
35 H9 2.2588 -1.9771 -2.2195 H 1 UNK 0.0244
36 H10 -2.8277 0.9248 -1.3928 H 1 UNK 0.0504
37 H11 -2.9523 -1.1111 1.8829 H 1 UNK 0.0626
38 H12 -2.6662 -1.3565 -2.3303 H 1 UNK 0.0696
39 H13 -2.8031 -3.6211 1.5338 H 1 UNK 0.0693
@<TRIPOS>BOND
1 1 11 1
2 1 12 1
3 2 24 ar
4 2 25 ar
5 3 15 2
6 4 18 ar
7 5 18 ar
8 6 19 2
9 7 22 ar
10 8 22 ar
11 9 11 1
12 9 13 1
13 9 15 am
14 10 14 1
15 10 19 am
16 11 14 1
17 12 13 1
18 12 16 1
19 12 17 1
20 13 18 1
21 14 15 1
22 19 20 1
23 20 21 1
24 20 22 1
25 21 23 ar
26 21 24 ar
27 23 25 ar
28 10 26 1
29 11 27 1
30 13 28 1
31 14 29 1
32 16 30 1
33 16 31 1
34 16 32 1
35 17 33 1
36 17 34 1
37 17 35 1
38 20 36 1
39 23 37 1
40 24 38 1
41 25 39 1
@<TRIPOS>MOLECULE
FDBD01258
50 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -4.5053 -0.0460 0.1656 S.3 1 UNK -0.0857
2 O 6.4744 -0.6940 0.1947 O.3 1 UNK -0.3914
3 N 3.3411 1.1313 -0.2567 N.4 1 UNK 0.2354
4 N1 -1.5345 0.4218 -0.6222 N.pl3 1 UNK -0.2981
5 N2 0.5196 -5.1428 -0.0979 N.1 1 UNK -0.1909
6 C 3.4752 -0.0923 0.5448 C.3 1 UNK -0.0295
7 C1 4.5790 1.4228 -0.9922 C.3 1 UNK -0.0295
8 C2 5.9383 0.4189 0.9063 C.3 1 UNK 0.0649
9 C3 4.6131 0.0353 1.5625 C.3 1 UNK 0.0137
10 C4 5.7603 1.6094 -0.0346 C.3 1 UNK 0.0137
11 C5 2.2124 1.0170 -1.1803 C.3 1 UNK -0.0304
12 C6 0.8926 0.7759 -0.4444 C.3 1 UNK 0.0036
13 C7 -0.3011 0.6341 -1.3907 C.3 1 UNK 0.0221
14 C8 -1.8829 -0.9151 -0.3030 C.ar 1 UNK 0.0491
15 C9 -2.2476 1.5727 -0.2010 C.ar 1 UNK 0.0479
16 C10 -3.1934 -1.2494 0.0918 C.ar 1 UNK 0.0342
17 C11 -3.5944 1.4849 0.2035 C.ar 1 UNK 0.0341
18 C12 -0.9351 -1.9616 -0.3297 C.ar 1 UNK -0.0219
19 C13 -1.6397 2.8455 -0.1324 C.ar 1 UNK -0.0393
20 C14 -3.5318 -2.5756 0.4147 C.ar 1 UNK -0.0450
21 C15 -4.2949 2.6282 0.6272 C.ar 1 UNK -0.0462
22 C16 -1.2756 -3.2771 -0.0030 C.ar 1 UNK 0.0536
23 C17 -2.3392 3.9778 0.2944 C.ar 1 UNK -0.0599
24 C18 -2.5761 -3.5850 0.3666 C.ar 1 UNK -0.0432
25 C19 -3.6691 3.8696 0.6714 C.ar 1 UNK -0.0606
26 C20 -0.2852 -4.3064 -0.0553 C.1 1 UNK 0.0992
27 H 6.5832 -1.4434 0.8009 H 1 UNK 0.2098
28 H1 3.1644 1.9071 0.3815 H 1 UNK 0.2033
29 H2 3.6802 -0.9159 -0.1068 H 1 UNK 0.0815
30 H3 2.5605 -0.2514 1.0768 H 1 UNK 0.0815
31 H4 4.4448 2.3197 -1.5601 H 1 UNK 0.0815
32 H5 4.7927 0.5966 -1.6376 H 1 UNK 0.0815
33 H6 6.6227 0.7032 1.6781 H 1 UNK 0.0597
34 H7 4.7353 -0.9034 2.0614 H 1 UNK 0.0342
35 H8 4.3515 0.8124 2.2500 H 1 UNK 0.0342
36 H9 5.5926 2.4889 0.5513 H 1 UNK 0.0342
37 H10 6.6489 1.6960 -0.6243 H 1 UNK 0.0342
38 H11 2.3917 0.1983 -1.8455 H 1 UNK 0.0815
39 H12 2.1287 1.9394 -1.7161 H 1 UNK 0.0815
40 H13 0.7118 1.6018 0.2114 H 1 UNK 0.0332
41 H14 0.9881 -0.1454 0.0913 H 1 UNK 0.0332
42 H15 -0.3973 1.5257 -1.9745 H 1 UNK 0.0470
43 H16 -0.1402 -0.2069 -2.0324 H 1 UNK 0.0470
44 H17 0.0382 -1.7486 -0.5985 H 1 UNK 0.0649
45 H18 -0.6493 2.9425 -0.4056 H 1 UNK 0.0636
46 H19 -4.5001 -2.8024 0.6904 H 1 UNK 0.0630
47 H20 -5.2844 2.5453 0.9085 H 1 UNK 0.0629
48 H21 -1.8659 4.8942 0.3289 H 1 UNK 0.0618
49 H22 -2.8330 -4.5559 0.6042 H 1 UNK 0.0631
50 H23 -4.1908 4.7039 0.9825 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 16 1
2 1 17 1
3 2 8 1
4 3 6 1
5 3 7 1
6 3 11 1
7 4 13 1
8 4 14 1
9 4 15 1
10 5 26 3
11 6 9 1
12 7 10 1
13 8 9 1
14 8 10 1
15 11 12 1
16 12 13 1
17 14 16 ar
18 14 18 ar
19 15 17 ar
20 15 19 ar
21 16 20 ar
22 17 21 ar
23 18 22 ar
24 19 23 ar
25 20 24 ar
26 21 25 ar
27 22 24 ar
28 22 26 1
29 23 25 ar
30 2 27 1
31 3 28 1
32 6 29 1
33 6 30 1
34 7 31 1
35 7 32 1
36 8 33 1
37 9 34 1
38 9 35 1
39 10 36 1
40 10 37 1
41 11 38 1
42 11 39 1
43 12 40 1
44 12 41 1
45 13 42 1
46 13 43 1
47 18 44 1
48 19 45 1
49 20 46 1
50 21 47 1
51 23 48 1
52 24 49 1
53 25 50 1
@<TRIPOS>MOLECULE
FDBD01259
43 46 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N 4.3394 -8.1442 -0.0555 N.ar 1 UNK -0.2788
2 C 4.3800 -9.4834 0.0404 C.ar 1 UNK 0.2139
3 N1 5.6671 -9.8812 0.0860 N.ar 1 UNK 0.0294
4 N2 6.3997 -8.7697 0.0170 N.ar 1 UNK -0.0248
5 C1 5.6012 -7.6873 -0.0717 C.ar 1 UNK 0.3272
6 C2 7.8260 -8.7136 0.0376 C.ar 1 UNK 0.2424
7 C3 8.5450 -8.8094 -1.1563 C.ar 1 UNK 0.0132
8 C4 9.9391 -8.7220 -1.1378 C.ar 1 UNK -0.0466
9 C5 10.6168 -8.5478 0.0723 C.ar 1 UNK -0.0023
10 C6 9.8943 -8.4706 1.2665 C.ar 1 UNK -0.0466
11 C7 8.5001 -8.5582 1.2512 C.ar 1 UNK 0.0132
12 C8 12.1245 -8.4435 0.0895 C.2 1 UNK 0.0717
13 O 12.7110 -8.2863 1.1942 O.co2 1 UNK -0.5446
14 O1 12.7519 -8.5167 -1.0014 O.co2 1 UNK -0.5446
15 C9 3.1932 -10.3686 0.0877 C.ar 1 UNK 0.0646
16 C10 1.9190 -9.7973 0.0311 C.ar 1 UNK -0.0474
17 C11 0.7805 -10.6060 0.0733 C.ar 1 UNK -0.0609
18 C12 0.9148 -11.9929 0.1726 C.ar 1 UNK -0.0583
19 C13 2.1873 -12.5666 0.2295 C.ar 1 UNK -0.0195
20 C14 3.3260 -11.7578 0.1874 C.ar 1 UNK 0.1277
21 O2 4.5867 -12.3413 0.2449 O.3 1 UNK -0.5061
22 C15 6.0055 -6.2629 -0.1692 C.ar 1 UNK 0.1093
23 C16 7.3589 -5.9244 -0.2586 C.ar 1 UNK -0.0430
24 C17 7.7555 -4.5883 -0.3515 C.ar 1 UNK -0.0607
25 C18 6.7921 -3.5772 -0.3564 C.ar 1 UNK -0.0583
26 C19 5.4380 -3.9087 -0.2674 C.ar 1 UNK -0.0193
27 C20 5.0440 -5.2461 -0.1733 C.ar 1 UNK 0.1320
28 O3 3.6919 -5.5574 -0.0837 O.3 1 UNK -0.5059
29 H 3.5250 -7.5932 -0.1053 H 1 UNK 0.1732
30 H1 8.0472 -8.9445 -2.0502 H 1 UNK 0.0684
31 H2 10.4703 -8.7862 -2.0203 H 1 UNK 0.0626
32 H3 10.3923 -8.3485 2.1621 H 1 UNK 0.0626
33 H4 7.9692 -8.5082 2.1348 H 1 UNK 0.0684
34 H5 1.8185 -8.7728 -0.0422 H 1 UNK 0.0626
35 H6 -0.1583 -10.1794 0.0312 H 1 UNK 0.0618
36 H7 0.0755 -12.5926 0.2039 H 1 UNK 0.0619
37 H8 2.2867 -13.5912 0.3029 H 1 UNK 0.0654
38 H9 5.3535 -11.8036 0.2170 H 1 UNK 0.2922
39 H10 8.0727 -6.6697 -0.2559 H 1 UNK 0.0627
40 H11 8.7573 -4.3490 -0.4163 H 1 UNK 0.0618
41 H12 7.0796 -2.5885 -0.4255 H 1 UNK 0.0619
42 H13 4.7252 -3.1624 -0.2712 H 1 UNK 0.0654
43 H14 3.4203 -6.4519 -0.0203 H 1 UNK 0.2922
@<TRIPOS>BOND
1 1 2 ar
2 1 5 ar
3 2 3 ar
4 2 15 1
5 3 4 ar
6 4 5 ar
7 4 6 1
8 5 22 1
9 6 7 ar
10 6 11 ar
11 7 8 ar
12 8 9 ar
13 9 10 ar
14 9 12 1
15 10 11 ar
16 12 13 ar
17 12 14 ar
18 15 16 ar
19 15 20 ar
20 16 17 ar
21 17 18 ar
22 18 19 ar
23 19 20 ar
24 20 21 1
25 22 23 ar
26 22 27 ar
27 23 24 ar
28 24 25 ar
29 25 26 ar
30 26 27 ar
31 27 28 1
32 1 29 1
33 7 30 1
34 8 31 1
35 10 32 1
36 11 33 1
37 16 34 1
38 17 35 1
39 18 36 1
40 19 37 1
41 21 38 1
42 23 39 1
43 24 40 1
44 25 41 1
45 26 42 1
46 28 43 1
@<TRIPOS>MOLECULE
FDBD01260
50 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.1806 -1.4633 -0.2621 O.3 1 UNK -0.3128
2 O1 -2.9179 -0.9473 0.0313 O.3 1 UNK -0.4580
3 O2 -0.3814 -3.6457 -1.9608 O.3 1 UNK -0.3923
4 O3 -4.4445 -0.6191 1.7263 O.2 1 UNK -0.2444
5 O4 4.8236 2.6491 -0.6324 O.2 1 UNK -0.2650
6 N 1.2102 0.2134 0.5161 N.ar 1 UNK -0.0989
7 N1 -5.7975 1.2322 0.2652 N.4 1 UNK 0.2289
8 N2 3.3407 -0.9530 0.5120 N.ar 1 UNK -0.1176
9 N3 1.9534 2.2218 -0.1095 N.ar 1 UNK -0.2933
10 N4 5.2072 0.4234 -0.1116 N.ar 1 UNK -0.2536
11 N5 5.4684 -1.8531 0.4403 N.pl3 1 UNK -0.2897
12 C -3.5358 1.7871 -0.6711 C.3 1 UNK 0.0068
13 C1 -4.5736 0.6926 -0.3294 C.3 1 UNK 0.0766
14 C2 -1.0860 -2.5273 0.0410 C.3 1 UNK 0.1219
15 C3 -2.2707 -1.9567 0.8123 C.3 1 UNK 0.1211
16 C4 -3.0142 2.4722 0.5966 C.3 1 UNK -0.0570
17 C5 -4.0570 2.8436 -1.6523 C.3 1 UNK -0.0570
18 C6 -4.0024 -0.3543 0.6156 C.2 1 UNK 0.3562
19 C7 0.2753 -0.8274 0.9203 C.3 1 UNK 0.2636
20 C8 -1.5283 -3.1568 -1.2734 C.3 1 UNK 0.0738
21 C9 2.5401 0.1042 0.3540 C.ar 1 UNK 0.4821
22 C10 2.9894 1.3343 -0.0284 C.ar 1 UNK 0.2530
23 C11 0.8893 1.5118 0.2260 C.ar 1 UNK 0.2536
24 C12 4.3985 1.5532 -0.2873 C.ar 1 UNK 0.2913
25 C13 4.6940 -0.7348 0.2612 C.ar 1 UNK 0.3555
26 H -0.6546 -4.0486 -2.7998 H 1 UNK 0.2095
27 H1 -6.1951 1.9370 -0.3558 H 1 UNK 0.2003
28 H2 -5.5790 1.6573 1.1663 H 1 UNK 0.2003
29 H3 -6.4713 0.4783 0.3995 H 1 UNK 0.2003
30 H4 2.9959 -1.8326 0.7887 H 1 UNK 0.4627
31 H5 1.9907 3.1730 -0.3605 H 1 UNK 0.1714
32 H6 6.1765 0.4940 -0.2690 H 1 UNK 0.1760
33 H7 5.0521 -2.7007 0.7189 H 1 UNK 0.1493
34 H8 6.4403 -1.8080 0.2902 H 1 UNK 0.1493
35 H9 -2.7335 1.2745 -1.1594 H 1 UNK 0.0356
36 H10 -4.8184 0.2406 -1.2679 H 1 UNK 0.0971
37 H11 -0.6237 -3.2782 0.6470 H 1 UNK 0.0655
38 H12 -2.9665 -2.7411 1.0256 H 1 UNK 0.0724
39 H13 -1.9215 -1.5253 1.7271 H 1 UNK 0.0724
40 H14 -3.8188 2.9837 1.0824 H 1 UNK 0.0234
41 H15 -2.2515 3.1752 0.3340 H 1 UNK 0.0234
42 H16 -2.6082 1.7361 1.2585 H 1 UNK 0.0234
43 H17 -4.8643 3.3818 -1.2012 H 1 UNK 0.0234
44 H18 -4.4027 2.3629 -2.5436 H 1 UNK 0.0234
45 H19 -3.2677 3.5234 -1.8969 H 1 UNK 0.0234
46 H20 0.7674 -1.5372 1.5519 H 1 UNK 0.1378
47 H21 -0.5441 -0.4104 1.4676 H 1 UNK 0.1378
48 H22 -2.2003 -3.9657 -1.0758 H 1 UNK 0.0584
49 H23 -2.0269 -2.4259 -1.8752 H 1 UNK 0.0584
50 H24 -0.0694 1.8918 0.2645 H 1 UNK 0.1601
@<TRIPOS>BOND
1 1 14 1
2 1 19 1
3 2 15 1
4 2 18 1
5 3 20 1
6 4 18 2
7 5 24 2
8 6 19 1
9 6 21 ar
10 6 23 ar
11 7 13 1
12 8 21 ar
13 8 25 ar
14 9 22 ar
15 9 23 ar
16 10 24 ar
17 10 25 ar
18 11 25 1
19 12 13 1
20 12 16 1
21 12 17 1
22 13 18 1
23 14 15 1
24 14 20 1
25 21 22 ar
26 22 24 ar
27 3 26 1
28 7 27 1
29 7 28 1
30 7 29 1
31 8 30 1
32 9 31 1
33 10 32 1
34 11 33 1
35 11 34 1
36 12 35 1
37 13 36 1
38 14 37 1
39 15 38 1
40 15 39 1
41 16 40 1
42 16 41 1
43 16 42 1
44 17 43 1
45 17 44 1
46 17 45 1
47 19 46 1
48 19 47 1
49 20 48 1
50 20 49 1
51 23 50 1
@<TRIPOS>MOLECULE
FDBD01261
50 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -4.9068 -1.9876 -1.6099 Cl 1 UNK -0.0835
2 O -0.2693 -2.9958 0.4835 O.3 1 UNK -0.3898
3 N 2.9165 -1.2358 -0.1070 N.4 1 UNK 0.2367
4 N1 0.0406 2.4644 -0.3071 N.pl3 1 UNK -0.3407
5 N2 -2.1893 -0.0466 2.2104 N.ar 1 UNK -0.2548
6 C 2.3087 1.6277 0.0766 C.3 1 UNK -0.0300
7 C1 2.3903 0.8671 -1.2528 C.3 1 UNK -0.0109
8 C2 1.4002 2.8618 -0.0060 C.3 1 UNK 0.0180
9 C3 3.3526 -0.3158 -1.1511 C.3 1 UNK -0.0318
10 C4 1.5550 -1.7055 -0.3698 C.3 1 UNK -0.0082
11 C5 1.8790 3.8197 -1.0921 C.3 1 UNK -0.0467
12 C6 3.8345 -2.3716 -0.0046 C.3 1 UNK -0.0347
13 C7 -0.7079 1.6265 0.4999 C.ar 1 UNK 0.0380
14 C8 1.0583 -2.5775 0.7722 C.3 1 UNK 0.0841
15 C9 5.2422 -1.9109 0.3332 C.3 1 UNK -0.0245
16 C10 -1.7118 0.7631 -0.0086 C.ar 1 UNK 0.0213
17 C11 -0.4750 1.6215 1.8831 C.ar 1 UNK -0.0221
18 C12 -2.4298 -0.0583 0.8856 C.ar 1 UNK 0.0741
19 C13 -1.9890 0.7252 -1.3856 C.ar 1 UNK -0.0494
20 C14 -1.2286 0.7826 2.6787 C.ar 1 UNK 0.0300
21 C15 -3.4099 -0.8967 0.3615 C.ar 1 UNK -0.0173
22 C16 -2.9747 -0.1228 -1.8825 C.ar 1 UNK -0.0426
23 C17 -3.6858 -0.9346 -1.0076 C.ar 1 UNK 0.0430
24 H -0.5970 -3.5536 1.2063 H 1 UNK 0.2096
25 H1 2.9207 -0.7346 0.7813 H 1 UNK 0.2034
26 H2 -0.3735 2.8093 -1.1310 H 1 UNK 0.1464
27 H3 3.2931 1.9443 0.3516 H 1 UNK 0.0285
28 H4 1.8903 0.9647 0.8048 H 1 UNK 0.0285
29 H5 2.7347 1.5332 -2.0161 H 1 UNK 0.0317
30 H6 1.4164 0.4937 -1.4913 H 1 UNK 0.0317
31 H7 1.4363 3.3553 0.9427 H 1 UNK 0.0495
32 H8 3.3776 -0.8318 -2.0881 H 1 UNK 0.0814
33 H9 4.3282 0.0497 -0.9072 H 1 UNK 0.0814
34 H10 1.5486 -2.2753 -1.2754 H 1 UNK 0.0837
35 H11 0.9096 -0.8569 -0.4609 H 1 UNK 0.0837
36 H12 1.8438 3.3283 -2.0419 H 1 UNK 0.0247
37 H13 2.8842 4.1214 -0.8837 H 1 UNK 0.0247
38 H14 1.2449 4.6813 -1.1126 H 1 UNK 0.0247
39 H15 3.8523 -2.8915 -0.9396 H 1 UNK 0.0812
40 H16 3.4914 -3.0153 0.7783 H 1 UNK 0.0812
41 H17 1.6917 -3.4340 0.8727 H 1 UNK 0.0610
42 H18 1.0745 -2.0232 1.6873 H 1 UNK 0.0610
43 H19 5.6015 -1.2651 -0.4406 H 1 UNK 0.0281
44 H20 5.8859 -2.7617 0.4152 H 1 UNK 0.0281
45 H21 5.2307 -1.3814 1.2629 H 1 UNK 0.0281
46 H22 0.2456 2.2330 2.2976 H 1 UNK 0.0651
47 H23 -1.4586 1.3297 -2.0324 H 1 UNK 0.0625
48 H24 -1.0478 0.7883 3.6947 H 1 UNK 0.0830
49 H25 -3.9458 -1.5051 1.0000 H 1 UNK 0.0653
50 H26 -3.1760 -0.1483 -2.8944 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 23 1
2 2 14 1
3 3 9 1
4 3 10 1
5 3 12 1
6 4 8 1
7 4 13 1
8 5 18 ar
9 5 20 ar
10 6 7 1
11 6 8 1
12 7 9 1
13 8 11 1
14 10 14 1
15 12 15 1
16 13 16 ar
17 13 17 ar
18 16 18 ar
19 16 19 ar
20 17 20 ar
21 18 21 ar
22 19 22 ar
23 21 23 ar
24 22 23 ar
25 2 24 1
26 3 25 1
27 4 26 1
28 6 27 1
29 6 28 1
30 7 29 1
31 7 30 1
32 8 31 1
33 9 32 1
34 9 33 1
35 10 34 1
36 10 35 1
37 11 36 1
38 11 37 1
39 11 38 1
40 12 39 1
41 12 40 1
42 14 41 1
43 14 42 1
44 15 43 1
45 15 44 1
46 15 45 1
47 17 46 1
48 19 47 1
49 20 48 1
50 21 49 1
51 22 50 1
@<TRIPOS>MOLECULE
FDBD01262
19 18 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.8668 0.3630 0.0010 O.2 1 UNK -0.3629
2 O1 4.1376 0.2503 -0.0234 O.2 1 UNK -0.1055
3 N 3.0162 -0.4759 -0.0083 N.2 1 UNK 0.1553
4 C -1.8170 -0.3753 0.0284 C.3 1 UNK -0.0501
5 C1 -0.5263 0.4408 0.0268 C.3 1 UNK -0.0160
6 C2 -3.0477 0.5304 -0.0043 C.3 1 UNK -0.0558
7 C3 0.7047 -0.4544 0.0168 C.3 1 UNK 0.1210
8 C4 -4.3344 -0.2789 -0.0370 C.3 1 UNK -0.0653
9 H -1.8490 -0.9748 0.9141 H 1 UNK 0.0266
10 H1 -1.8279 -0.9911 -0.8466 H 1 UNK 0.0266
11 H2 -0.5024 1.0538 0.9035 H 1 UNK 0.0299
12 H3 -0.5109 1.0396 -0.8598 H 1 UNK 0.0299
13 H4 -3.0025 1.1470 -0.8776 H 1 UNK 0.0263
14 H5 -3.0490 1.1273 0.8838 H 1 UNK 0.0263
15 H6 0.7094 -1.0688 0.8928 H 1 UNK 0.0724
16 H7 0.6903 -1.0817 -0.8499 H 1 UNK 0.0724
17 H8 -4.3529 -0.8840 -0.9193 H 1 UNK 0.0230
18 H9 -5.1734 0.3852 -0.0423 H 1 UNK 0.0230
19 H10 -4.3825 -0.9075 0.8276 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 3 1
2 1 7 1
3 2 3 2
4 4 5 1
5 4 6 1
6 5 7 1
7 6 8 1
8 4 9 1
9 4 10 1
10 5 11 1
11 5 12 1
12 6 13 1
13 6 14 1
14 7 15 1
15 7 16 1
16 8 17 1
17 8 18 1
18 8 19 1
@<TRIPOS>MOLECULE
FDBD01263
30 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.4352 1.6734 -0.6757 O.2 1 UNK -0.3435
2 O1 -0.3906 -1.6612 0.6200 O.2 1 UNK -0.3435
3 O2 2.5164 -0.1314 -0.3727 O.2 1 UNK -0.3504
4 O3 -2.5400 0.1435 0.3979 O.2 1 UNK -0.3504
5 O4 0.6157 2.9122 1.1434 O.2 1 UNK -0.3696
6 O5 -0.6016 -2.8879 -1.2036 O.2 1 UNK -0.3696
7 O6 0.6939 3.9268 -0.8406 O.2 1 UNK -0.0935
8 O7 -0.5458 -3.9252 0.7694 O.2 1 UNK -0.0935
9 O8 4.1033 -0.3373 1.1539 O.2 1 UNK -0.3696
10 O9 -4.1975 0.2784 -1.0603 O.2 1 UNK -0.3696
11 O10 4.5950 -0.8401 -0.9620 O.2 1 UNK -0.0935
12 O11 -4.6008 0.8405 1.0594 O.2 1 UNK -0.0935
13 N 0.5962 2.9553 -0.0873 N.4 1 UNK 0.1713
14 N1 -0.5237 -2.9428 0.0244 N.4 1 UNK 0.1713
15 N2 3.8578 -0.4690 -0.0457 N.4 1 UNK 0.1710
16 N3 -3.9002 0.4510 0.1223 N.4 1 UNK 0.1710
17 C 0.3318 0.6203 0.2842 C.3 1 UNK 0.2113
18 C1 -0.3766 -0.5951 -0.3315 C.3 1 UNK 0.2113
19 C2 1.7467 0.2850 0.7512 C.3 1 UNK 0.1652
20 C3 -1.8152 -0.2963 -0.7467 C.3 1 UNK 0.1652
21 H 0.5291 2.0902 1.5848 H 1 UNK 0.3323
22 H1 -0.5700 -2.0585 -1.6384 H 1 UNK 0.3323
23 H2 3.4340 -0.0422 1.7394 H 1 UNK 0.3323
24 H3 -3.5509 -0.0258 -1.6664 H 1 UNK 0.3323
25 H4 -0.2576 0.9206 1.1252 H 1 UNK 0.0838
26 H5 0.1676 -0.8626 -1.2131 H 1 UNK 0.0838
27 H6 2.1942 1.1511 1.1921 H 1 UNK 0.0765
28 H7 1.7125 -0.4994 1.4781 H 1 UNK 0.0765
29 H8 -1.8224 0.4699 -1.4935 H 1 UNK 0.0765
30 H9 -2.2689 -1.1782 -1.1483 H 1 UNK 0.0765
@<TRIPOS>BOND
1 1 13 1
2 1 17 1
3 2 14 1
4 2 18 1
5 3 15 1
6 3 19 1
7 4 16 1
8 4 20 1
9 5 13 1
10 6 14 1
11 7 13 2
12 8 14 2
13 9 15 1
14 10 16 1
15 11 15 2
16 12 16 2
17 17 18 1
18 17 19 1
19 18 20 1
20 5 21 1
21 6 22 1
22 9 23 1
23 10 24 1
24 17 25 1
25 18 26 1
26 19 27 1
27 19 28 1
28 20 29 1
29 20 30 1
@<TRIPOS>MOLECULE
FDBD01264
46 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.1929 3.4939 0.1371 S.3 1 UNK -0.0857
2 O 3.9746 -1.8458 0.0461 O.2 1 UNK -0.2924
3 N -0.5835 0.4409 0.5752 N.pl3 1 UNK -0.2981
4 N1 -1.2609 -4.3615 -0.3832 N.4 1 UNK 0.2309
5 C -0.7614 -0.8783 1.1957 C.3 1 UNK 0.0221
6 C1 -0.9191 -1.9609 0.1286 C.3 1 UNK 0.0036
7 C2 0.7426 0.8572 0.2952 C.ar 1 UNK 0.0485
8 C3 -1.7540 1.1694 0.2438 C.ar 1 UNK 0.0479
9 C4 -1.1662 -3.3684 0.6800 C.3 1 UNK -0.0309
10 C5 1.0427 2.2128 0.0548 C.ar 1 UNK 0.0341
11 C6 -1.7013 2.5558 -0.0016 C.ar 1 UNK 0.0341
12 C7 1.8120 -0.0608 0.2083 C.ar 1 UNK -0.0288
13 C8 -3.0120 0.5422 0.1090 C.ar 1 UNK -0.0393
14 C9 3.1171 0.3480 -0.0794 C.ar 1 UNK 0.0189
15 C10 2.3585 2.6192 -0.2296 C.ar 1 UNK -0.0455
16 C11 -2.8640 3.2722 -0.3371 C.ar 1 UNK -0.0462
17 C12 3.3912 1.6898 -0.2954 C.ar 1 UNK -0.0501
18 C13 -4.1635 1.2581 -0.2297 C.ar 1 UNK -0.0599
19 C14 -2.4030 -4.0774 -1.2539 C.3 1 UNK -0.0433
20 C15 -1.3736 -5.7089 0.1780 C.3 1 UNK -0.0433
21 C16 -4.0900 2.6251 -0.4496 C.ar 1 UNK -0.0606
22 C17 4.1898 -0.6322 -0.1439 C.2 1 UNK 0.1602
23 C18 5.6171 -0.1905 -0.4484 C.3 1 UNK -0.0014
24 H -0.4081 -4.3129 -0.9407 H 1 UNK 0.2028
25 H1 -1.6365 -0.8617 1.8111 H 1 UNK 0.0470
26 H2 0.1034 -1.1003 1.7855 H 1 UNK 0.0470
27 H3 -0.0244 -1.9845 -0.4577 H 1 UNK 0.0332
28 H4 -1.7872 -1.7015 -0.4407 H 1 UNK 0.0332
29 H5 -0.3572 -3.6325 1.3286 H 1 UNK 0.0815
30 H6 -2.0971 -3.3585 1.2075 H 1 UNK 0.0815
31 H7 1.6242 -1.0639 0.3619 H 1 UNK 0.0643
32 H8 -3.0832 -0.4754 0.2653 H 1 UNK 0.0636
33 H9 2.5602 3.6183 -0.3913 H 1 UNK 0.0629
34 H10 -2.8069 4.2894 -0.5017 H 1 UNK 0.0629
35 H11 4.3543 1.9967 -0.5035 H 1 UNK 0.0625
36 H12 -5.0683 0.7694 -0.3161 H 1 UNK 0.0618
37 H13 -3.3069 -4.1246 -0.6833 H 1 UNK 0.0777
38 H14 -2.4400 -4.8011 -2.0412 H 1 UNK 0.0777
39 H15 -2.2968 -3.0989 -1.6736 H 1 UNK 0.0777
40 H16 -2.2646 -5.7767 0.7666 H 1 UNK 0.0777
41 H17 -0.5226 -5.9108 0.7944 H 1 UNK 0.0777
42 H18 -1.4160 -6.4239 -0.6169 H 1 UNK 0.0777
43 H19 -4.9387 3.1585 -0.6949 H 1 UNK 0.0618
44 H20 6.2613 -1.0448 -0.4539 H 1 UNK 0.0309
45 H21 5.9449 0.4986 0.3017 H 1 UNK 0.0309
46 H22 5.6467 0.2846 -1.4067 H 1 UNK 0.0309
@<TRIPOS>BOND
1 1 10 1
2 1 11 1
3 2 22 2
4 3 5 1
5 3 7 1
6 3 8 1
7 4 9 1
8 4 19 1
9 4 20 1
10 5 6 1
11 6 9 1
12 7 10 ar
13 7 12 ar
14 8 11 ar
15 8 13 ar
16 10 15 ar
17 11 16 ar
18 12 14 ar
19 13 18 ar
20 14 17 ar
21 14 22 1
22 15 17 ar
23 16 21 ar
24 18 21 ar
25 22 23 1
26 4 24 1
27 5 25 1
28 5 26 1
29 6 27 1
30 6 28 1
31 9 29 1
32 9 30 1
33 12 31 1
34 13 32 1
35 15 33 1
36 16 34 1
37 17 35 1
38 18 36 1
39 19 37 1
40 19 38 1
41 19 39 1
42 20 40 1
43 20 41 1
44 20 42 1
45 21 43 1
46 23 44 1
47 23 45 1
48 23 46 1
@<TRIPOS>MOLECULE
FDBD01265
46 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.1209 2.8741 1.0584 S.3 1 UNK -0.0857
2 O -5.6040 -0.4306 -0.2925 O.2 1 UNK -0.2924
3 N 0.4471 0.0565 -0.2140 N.pl3 1 UNK -0.2929
4 N1 1.9456 -3.3388 0.2893 N.4 1 UNK 0.2340
5 C 1.7128 -1.9414 0.5823 C.3 1 UNK -0.0078
6 C1 0.6810 -1.3808 -0.4048 C.3 1 UNK 0.0599
7 C2 -0.8874 0.4756 0.0183 C.ar 1 UNK 0.0487
8 C3 1.5628 0.9222 -0.3424 C.ar 1 UNK 0.0480
9 C4 1.2973 -1.7824 2.0429 C.3 1 UNK -0.0201
10 C5 -1.1651 1.7424 0.5691 C.ar 1 UNK 0.0341
11 C6 1.5276 2.2332 0.1725 C.ar 1 UNK 0.0341
12 C7 -1.9947 -0.3324 -0.3209 C.ar 1 UNK -0.0288
13 C8 3.0105 -3.8851 1.1395 C.3 1 UNK -0.0430
14 C9 2.2898 -3.5305 -1.1248 C.3 1 UNK -0.0430
15 C10 2.7397 0.5302 -1.0173 C.ar 1 UNK -0.0393
16 C11 -3.3104 0.0856 -0.1031 C.ar 1 UNK 0.0189
17 C12 -2.4909 2.1560 0.7907 C.ar 1 UNK -0.0455
18 C13 2.6340 3.0904 0.0355 C.ar 1 UNK -0.0462
19 C14 -3.5585 1.3298 0.4562 C.ar 1 UNK -0.0501
20 C15 3.8347 1.3877 -1.1548 C.ar 1 UNK -0.0599
21 C16 3.7830 2.6681 -0.6250 C.ar 1 UNK -0.0606
22 C17 -4.4202 -0.7801 -0.4698 C.2 1 UNK 0.1602
23 C18 -4.1556 -2.1497 -1.0854 C.3 1 UNK -0.0014
24 H 1.0798 -3.8408 0.4862 H 1 UNK 0.2031
25 H1 2.6104 -1.3729 0.4556 H 1 UNK 0.0864
26 H2 1.0359 -1.5419 -1.4013 H 1 UNK 0.0524
27 H3 -0.2452 -1.8879 -0.2317 H 1 UNK 0.0524
28 H4 0.3990 -2.3360 2.2205 H 1 UNK 0.0285
29 H5 1.1262 -0.7476 2.2544 H 1 UNK 0.0285
30 H6 2.0755 -2.1522 2.6774 H 1 UNK 0.0285
31 H7 -1.8274 -1.2595 -0.7423 H 1 UNK 0.0643
32 H8 3.9255 -3.3665 0.9426 H 1 UNK 0.0777
33 H9 3.1378 -4.9261 0.9271 H 1 UNK 0.0777
34 H10 2.7444 -3.7610 2.1684 H 1 UNK 0.0777
35 H11 3.1974 -3.0083 -1.3449 H 1 UNK 0.0777
36 H12 1.5009 -3.1490 -1.7388 H 1 UNK 0.0777
37 H13 2.4220 -4.5739 -1.3214 H 1 UNK 0.0777
38 H14 2.7928 -0.4180 -1.4211 H 1 UNK 0.0636
39 H15 -2.6736 3.0829 1.2061 H 1 UNK 0.0629
40 H16 2.5930 4.0434 0.4294 H 1 UNK 0.0629
41 H17 -4.5283 1.6406 0.6231 H 1 UNK 0.0625
42 H18 4.6815 1.0680 -1.6505 H 1 UNK 0.0618
43 H19 4.5910 3.3030 -0.7200 H 1 UNK 0.0618
44 H20 -5.0871 -2.6365 -1.2862 H 1 UNK 0.0309
45 H21 -3.5830 -2.7428 -0.4032 H 1 UNK 0.0309
46 H22 -3.6110 -2.0310 -1.9988 H 1 UNK 0.0309
@<TRIPOS>BOND
1 1 10 1
2 1 11 1
3 2 22 2
4 3 6 1
5 3 7 1
6 3 8 1
7 4 5 1
8 4 13 1
9 4 14 1
10 5 6 1
11 5 9 1
12 7 10 ar
13 7 12 ar
14 8 11 ar
15 8 15 ar
16 10 17 ar
17 11 18 ar
18 12 16 ar
19 15 20 ar
20 16 19 ar
21 16 22 1
22 17 19 ar
23 18 21 ar
24 20 21 ar
25 22 23 1
26 4 24 1
27 5 25 1
28 6 26 1
29 6 27 1
30 9 28 1
31 9 29 1
32 9 30 1
33 12 31 1
34 13 32 1
35 13 33 1
36 13 34 1
37 14 35 1
38 14 36 1
39 14 37 1
40 15 38 1
41 17 39 1
42 18 40 1
43 19 41 1
44 20 42 1
45 21 43 1
46 23 44 1
47 23 45 1
48 23 46 1
@<TRIPOS>MOLECULE
FDBD01266
49 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 0.0087 2.2136 -0.2737 N.4 1 UNK 0.2351
2 C 0.3561 1.4345 -1.4563 C.3 1 UNK -0.0316
3 C1 -1.3412 2.7661 -0.3987 C.3 1 UNK -0.0316
4 C2 1.7410 0.8103 -1.2925 C.3 1 UNK -0.0085
5 C3 -2.3552 1.6450 -0.6206 C.3 1 UNK -0.0085
6 C4 0.9794 3.2886 -0.0612 C.3 1 UNK -0.0348
7 C5 1.7922 -0.1027 -0.0648 C.3 1 UNK -0.0229
8 C6 -2.3341 0.6455 0.5388 C.3 1 UNK -0.0229
9 C7 0.6294 4.1090 1.1687 C.3 1 UNK -0.0245
10 C8 3.1421 -0.7554 0.0889 C.ar 1 UNK -0.0472
11 C9 -3.3557 -0.4469 0.3519 C.ar 1 UNK -0.0472
12 C10 3.3803 -1.9798 -0.5177 C.ar 1 UNK -0.0586
13 C11 -4.6366 -0.2754 0.8557 C.ar 1 UNK -0.0586
14 C12 4.1252 -0.1211 0.8341 C.ar 1 UNK -0.0586
15 C13 -2.9990 -1.6062 -0.3208 C.ar 1 UNK -0.0586
16 C14 4.6295 -2.5838 -0.3757 C.ar 1 UNK -0.0615
17 C15 -5.5822 -1.2861 0.6827 C.ar 1 UNK -0.0615
18 C16 5.3745 -0.7251 0.9760 C.ar 1 UNK -0.0615
19 C17 -3.9448 -2.6168 -0.4939 C.ar 1 UNK -0.0615
20 C18 5.6266 -1.9566 0.3710 C.ar 1 UNK -0.0617
21 C19 -5.2364 -2.4567 0.0080 C.ar 1 UNK -0.0617
22 H 0.0311 1.5921 0.5348 H 1 UNK 0.2033
23 H1 0.3569 2.0752 -2.3133 H 1 UNK 0.0814
24 H2 -0.3646 0.6538 -1.5827 H 1 UNK 0.0814
25 H3 -1.3715 3.4390 -1.2301 H 1 UNK 0.0814
26 H4 -1.5892 3.2859 0.5031 H 1 UNK 0.0814
27 H5 2.4646 1.5902 -1.1784 H 1 UNK 0.0320
28 H6 1.9543 0.2236 -2.1615 H 1 UNK 0.0320
29 H7 -2.1159 1.1320 -1.5286 H 1 UNK 0.0320
30 H8 -3.3323 2.0771 -0.6791 H 1 UNK 0.0320
31 H9 0.9842 3.9291 -0.9183 H 1 UNK 0.0812
32 H10 1.9440 2.8499 0.0871 H 1 UNK 0.0812
33 H11 1.0483 -0.8648 -0.1682 H 1 UNK 0.0315
34 H12 1.6103 0.4955 0.8035 H 1 UNK 0.0315
35 H13 -2.5458 1.1661 1.4493 H 1 UNK 0.0315
36 H14 -1.3648 0.1935 0.5719 H 1 UNK 0.0315
37 H15 -0.3340 4.5556 1.0372 H 1 UNK 0.0281
38 H16 1.3625 4.8762 1.3061 H 1 UNK 0.0281
39 H17 0.6132 3.4729 2.0290 H 1 UNK 0.0281
40 H18 2.6395 -2.4400 -1.0694 H 1 UNK 0.0620
41 H19 -4.8878 0.5925 1.3543 H 1 UNK 0.0620
42 H20 3.9340 0.7899 1.2797 H 1 UNK 0.0620
43 H21 -2.0421 -1.7201 -0.6901 H 1 UNK 0.0620
44 H22 4.8160 -3.4948 -0.8232 H 1 UNK 0.0618
45 H23 -6.5378 -1.1677 1.0540 H 1 UNK 0.0618
46 H24 6.1123 -0.2610 1.5285 H 1 UNK 0.0618
47 H25 -3.6890 -3.4829 -0.9933 H 1 UNK 0.0618
48 H26 6.5509 -2.4035 0.4760 H 1 UNK 0.0618
49 H27 -5.9361 -3.2044 -0.1199 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 6 1
4 2 4 1
5 3 5 1
6 4 7 1
7 5 8 1
8 6 9 1
9 7 10 1
10 8 11 1
11 10 12 ar
12 10 14 ar
13 11 13 ar
14 11 15 ar
15 12 16 ar
16 13 17 ar
17 14 18 ar
18 15 19 ar
19 16 20 ar
20 17 21 ar
21 18 20 ar
22 19 21 ar
23 1 22 1
24 2 23 1
25 2 24 1
26 3 25 1
27 3 26 1
28 4 27 1
29 4 28 1
30 5 29 1
31 5 30 1
32 6 31 1
33 6 32 1
34 7 33 1
35 7 34 1
36 8 35 1
37 8 36 1
38 9 37 1
39 9 38 1
40 9 39 1
41 12 40 1
42 13 41 1
43 14 42 1
44 15 43 1
45 16 44 1
46 17 45 1
47 18 46 1
48 19 47 1
49 20 48 1
50 21 49 1
@<TRIPOS>MOLECULE
FDBD01267
50 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.7218 0.0494 -0.6180 O.3 1 UNK -0.3693
2 O1 0.7435 -2.0572 0.2191 O.2 1 UNK -0.2964
3 N -3.0552 -0.1413 0.3586 N.4 1 UNK 0.2390
4 N1 3.0969 1.8472 -0.0017 N.4 1 UNK 0.2319
5 C -0.6434 -0.0789 -0.0664 C.3 1 UNK 0.0581
6 C1 -0.5766 1.3480 0.5269 C.3 1 UNK -0.0335
7 C2 -1.7972 -0.8572 0.5603 C.3 1 UNK -0.0220
8 C3 0.5864 2.1697 -0.0538 C.3 1 UNK -0.0082
9 C4 1.8918 -0.0228 0.0871 C.3 1 UNK 0.0685
10 C5 1.8229 1.3518 0.0082 C.3 1 UNK -0.0122
11 C6 0.6889 -0.8352 0.1150 C.2 1 UNK 0.1503
12 C7 3.2624 -0.3720 0.1372 C.3 1 UNK 0.0162
13 C8 -3.3393 0.0209 -1.0739 C.3 1 UNK -0.0078
14 C9 -4.1663 -0.8434 1.0159 C.3 1 UNK -0.0078
15 C10 3.9844 0.8026 0.0787 C.3 1 UNK -0.0215
16 C11 -4.6617 0.7598 -1.2588 C.3 1 UNK 0.0878
17 C12 -5.4696 -0.0852 0.7812 C.3 1 UNK 0.0878
18 C13 3.8280 -1.7337 0.2312 C.3 1 UNK -0.0471
19 C14 5.4405 1.0442 0.0928 C.3 1 UNK -0.0214
20 C15 4.0855 -2.3666 -1.1399 C.3 1 UNK -0.0648
21 H -2.9596 0.7832 0.7788 H 1 UNK 0.2035
22 H1 3.2280 2.4692 0.7960 H 1 UNK 0.2019
23 H2 3.2566 2.3690 -0.8635 H 1 UNK 0.2019
24 H3 -0.8175 0.0107 -1.1183 H 1 UNK 0.0430
25 H4 -0.4497 1.2740 1.5868 H 1 UNK 0.0276
26 H5 -1.4880 1.8491 0.2756 H 1 UNK 0.0276
27 H6 -1.8623 -1.8225 0.1032 H 1 UNK 0.0821
28 H7 -1.6189 -0.9623 1.6101 H 1 UNK 0.0821
29 H8 0.7169 3.0640 0.5190 H 1 UNK 0.0320
30 H9 0.3748 2.4351 -1.0685 H 1 UNK 0.0320
31 H10 1.4357 -0.9907 0.1004 H 1 UNK 0.0438
32 H11 0.8911 1.8752 -0.0432 H 1 UNK 0.0858
33 H12 3.6186 -1.3777 0.2180 H 1 UNK 0.0364
34 H13 -3.4035 -0.9427 -1.5345 H 1 UNK 0.0837
35 H14 -2.5525 0.5862 -1.5281 H 1 UNK 0.0837
36 H15 -3.9755 -0.9044 2.0670 H 1 UNK 0.0837
37 H16 -4.2526 -1.8283 0.6067 H 1 UNK 0.0837
38 H17 4.9772 0.4051 0.1146 H 1 UNK 0.0851
39 H18 -4.5826 1.7371 -0.8304 H 1 UNK 0.0613
40 H19 -4.8753 0.8334 -2.3047 H 1 UNK 0.0613
41 H20 -6.2764 -0.6219 1.2349 H 1 UNK 0.0613
42 H21 -5.3871 0.8896 1.2145 H 1 UNK 0.0613
43 H22 3.1410 -2.3526 0.7696 H 1 UNK 0.0267
44 H23 4.7704 -1.6568 0.7321 H 1 UNK 0.0267
45 H24 5.6279 2.0967 0.0469 H 1 UNK 0.0284
46 H25 5.8898 0.5648 -0.7517 H 1 UNK 0.0284
47 H26 5.8594 0.6463 0.9934 H 1 UNK 0.0284
48 H27 3.1604 -2.4586 -1.6697 H 1 UNK 0.0230
49 H28 4.5197 -3.3358 -1.0095 H 1 UNK 0.0230
50 H29 4.7562 -1.7475 -1.6982 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 16 1
2 1 17 1
3 2 11 2
4 3 7 1
5 3 13 1
6 3 14 1
7 4 10 1
8 4 15 1
9 5 6 1
10 5 7 1
11 5 11 1
12 6 8 1
13 8 10 1
14 9 10 1
15 9 11 1
16 9 12 1
17 12 15 1
18 12 18 1
19 13 16 1
20 14 17 1
21 15 19 1
22 18 20 1
23 3 21 1
24 4 22 1
25 4 23 1
26 5 24 1
27 6 25 1
28 6 26 1
29 7 27 1
30 7 28 1
31 8 29 1
32 8 30 1
33 9 31 1
34 10 32 1
35 12 33 1
36 13 34 1
37 13 35 1
38 14 36 1
39 14 37 1
40 15 38 1
41 16 39 1
42 16 40 1
43 17 41 1
44 17 42 1
45 18 43 1
46 18 44 1
47 19 45 1
48 19 46 1
49 19 47 1
50 20 48 1
51 20 49 1
52 20 50 1
@<TRIPOS>MOLECULE
FDBD01268
40 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 2.4115 -2.3994 0.1224 N.4 1 UNK 0.2364
2 C -0.4213 0.0956 -0.9099 C.3 1 UNK 0.0363
3 C1 0.8753 -0.5518 -0.4606 C.2 1 UNK -0.0096
4 C2 1.7145 0.3157 0.1302 C.2 1 UNK -0.0298
5 C3 1.2393 -1.9864 -0.6809 C.3 1 UNK -0.0088
6 C4 -0.1792 1.5211 -0.4627 C.ar 1 UNK -0.0283
7 C5 3.0733 -0.0458 0.6060 C.3 1 UNK 0.0134
8 C6 1.0833 1.6243 0.1491 C.ar 1 UNK -0.0174
9 C7 3.5042 -1.4141 0.0389 C.3 1 UNK -0.0278
10 C8 -1.6652 -0.5354 -0.3229 C.ar 1 UNK -0.0357
11 C9 -1.0006 2.6279 -0.6038 C.ar 1 UNK -0.0571
12 C10 1.5388 2.8353 0.6414 C.ar 1 UNK -0.0540
13 C11 2.8703 -3.7261 -0.2849 C.3 1 UNK -0.0428
14 C12 -2.8610 -0.5218 -1.0417 C.ar 1 UNK -0.0577
15 C13 -1.6175 -1.1310 0.9380 C.ar 1 UNK -0.0577
16 C14 -0.5460 3.8514 -0.1080 C.ar 1 UNK -0.0614
17 C15 0.7115 3.9539 0.5101 C.ar 1 UNK -0.0612
18 C16 -4.0078 -1.1029 -0.5003 C.ar 1 UNK -0.0615
19 C17 -2.7641 -1.7123 1.4794 C.ar 1 UNK -0.0615
20 C18 -3.9592 -1.6982 0.7602 C.ar 1 UNK -0.0617
21 H 2.1189 -2.4439 1.0985 H 1 UNK 0.2034
22 H1 -0.6267 -0.0092 -1.9548 H 1 UNK 0.0445
23 H2 0.4043 -2.5984 -0.4106 H 1 UNK 0.0864
24 H3 1.4929 -2.1043 -1.7137 H 1 UNK 0.0864
25 H4 3.0697 -0.0941 1.6749 H 1 UNK 0.0365
26 H5 3.7645 0.6987 0.2700 H 1 UNK 0.0365
27 H6 3.7860 -1.2929 -0.9862 H 1 UNK 0.0818
28 H7 4.3277 -1.7747 0.6192 H 1 UNK 0.0818
29 H8 -1.9219 2.5502 -1.0622 H 1 UNK 0.0621
30 H9 2.4638 2.9100 1.0929 H 1 UNK 0.0624
31 H10 3.1815 -3.6973 -1.3082 H 1 UNK 0.0778
32 H11 2.0713 -4.4292 -0.1748 H 1 UNK 0.0778
33 H12 3.6940 -4.0230 0.3302 H 1 UNK 0.0778
34 H13 -2.8971 -0.0816 -1.9744 H 1 UNK 0.0621
35 H14 -0.7334 -1.1415 1.4703 H 1 UNK 0.0621
36 H15 -1.1406 4.6902 -0.1966 H 1 UNK 0.0618
37 H16 1.0283 4.8670 0.8718 H 1 UNK 0.0618
38 H17 -4.8920 -1.0924 -1.0323 H 1 UNK 0.0618
39 H18 -2.7282 -2.1528 2.4120 H 1 UNK 0.0618
40 H19 -4.8075 -2.1283 1.1607 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 5 1
2 1 9 1
3 1 13 1
4 2 3 1
5 2 6 1
6 2 10 1
7 3 4 2
8 3 5 1
9 4 7 1
10 4 8 1
11 6 8 ar
12 6 11 ar
13 7 9 1
14 8 12 ar
15 10 14 ar
16 10 15 ar
17 11 16 ar
18 12 17 ar
19 14 18 ar
20 15 19 ar
21 16 17 ar
22 18 20 ar
23 19 20 ar
24 1 21 1
25 2 22 1
26 5 23 1
27 5 24 1
28 7 25 1
29 7 26 1
30 9 27 1
31 9 28 1
32 11 29 1
33 12 30 1
34 13 31 1
35 13 32 1
36 13 33 1
37 14 34 1
38 15 35 1
39 16 36 1
40 17 37 1
41 18 38 1
42 19 39 1
43 20 40 1
@<TRIPOS>MOLECULE
FDBD01269
39 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -2.5900 1.8984 -0.2652 N.4 1 UNK 0.2309
2 N1 -0.2150 -1.6757 1.0466 N.ar 1 UNK -0.2593
3 C 0.0079 0.4620 -0.0691 C.3 1 UNK 0.0312
4 C1 -0.5800 1.3723 1.0410 C.3 1 UNK -0.0003
5 C2 -2.1125 1.4061 1.0226 C.3 1 UNK -0.0315
6 C3 1.5331 0.4749 -0.1096 C.ar 1 UNK -0.0383
7 C4 -0.5311 -0.9627 -0.0409 C.ar 1 UNK 0.0488
8 C5 2.1661 0.2721 -1.3167 C.ar 1 UNK -0.0579
9 C6 2.2256 0.6886 1.0624 C.ar 1 UNK -0.0579
10 C7 -1.2793 -1.3934 -1.1056 C.ar 1 UNK -0.0398
11 C8 -2.1263 3.2671 -0.4970 C.3 1 UNK -0.0433
12 C9 -4.0510 1.8390 -0.3293 C.3 1 UNK -0.0433
13 C10 3.5604 0.2836 -1.3536 C.ar 1 UNK -0.0615
14 C11 3.6199 0.7000 1.0255 C.ar 1 UNK -0.0615
15 C12 -1.7562 -2.6983 -1.0490 C.ar 1 UNK -0.0586
16 C13 4.2874 0.4977 -0.1825 C.ar 1 UNK -0.0617
17 C14 -0.6958 -2.9391 1.0662 C.ar 1 UNK 0.0279
18 C15 -1.4634 -3.4925 0.0541 C.ar 1 UNK -0.0436
19 H -2.2090 1.2990 -0.9973 H 1 UNK 0.2028
20 H1 -0.3365 0.9007 -0.9823 H 1 UNK 0.0414
21 H2 -0.2132 2.3673 0.8987 H 1 UNK 0.0326
22 H3 -0.2751 0.9716 1.9851 H 1 UNK 0.0326
23 H4 -2.4898 0.4182 1.1853 H 1 UNK 0.0814
24 H5 -2.4567 2.0605 1.7960 H 1 UNK 0.0814
25 H6 1.6188 0.1147 -2.1773 H 1 UNK 0.0620
26 H7 1.7220 0.8374 1.9508 H 1 UNK 0.0620
27 H8 -1.4790 -0.7789 -1.9103 H 1 UNK 0.0636
28 H9 -2.5177 3.9099 0.2636 H 1 UNK 0.0777
29 H10 -2.4652 3.6010 -1.4554 H 1 UNK 0.0777
30 H11 -1.0569 3.2910 -0.4687 H 1 UNK 0.0777
31 H12 -4.4672 2.4635 0.4334 H 1 UNK 0.0777
32 H13 -4.3738 0.8299 -0.1796 H 1 UNK 0.0777
33 H14 -4.3801 2.1802 -1.2886 H 1 UNK 0.0777
34 H15 4.0542 0.1337 -2.2473 H 1 UNK 0.0618
35 H16 4.1577 0.8581 1.8920 H 1 UNK 0.0618
36 H17 -2.3253 -3.0759 -1.8227 H 1 UNK 0.0619
37 H18 5.3190 0.5064 -0.2098 H 1 UNK 0.0618
38 H19 -0.4777 -3.5276 1.8854 H 1 UNK 0.0829
39 H20 -1.8070 -4.4636 0.1170 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 5 1
2 1 11 1
3 1 12 1
4 2 7 ar
5 2 17 ar
6 3 4 1
7 3 6 1
8 3 7 1
9 4 5 1
10 6 8 ar
11 6 9 ar
12 7 10 ar
13 8 13 ar
14 9 14 ar
15 10 15 ar
16 13 16 ar
17 14 16 ar
18 15 18 ar
19 17 18 ar
20 1 19 1
21 3 20 1
22 4 21 1
23 4 22 1
24 5 23 1
25 5 24 1
26 8 25 1
27 9 26 1
28 10 27 1
29 11 28 1
30 11 29 1
31 11 30 1
32 12 31 1
33 12 32 1
34 12 33 1
35 13 34 1
36 14 35 1
37 15 36 1
38 16 37 1
39 17 38 1
40 18 39 1
@<TRIPOS>MOLECULE
FDBD01270
66 69 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 4.6452 0.8153 -1.3277 S.3 1 UNK -0.0857
2 S1 -1.0456 3.2747 -0.1107 S.O2 1 UNK 0.0604
3 O -7.8995 -0.2439 -1.2319 O.3 1 UNK -0.3950
4 O1 -1.1708 4.4959 -0.8988 O.2 1 UNK -0.1529
5 O2 -2.0524 2.2325 -0.2792 O.2 1 UNK -0.1529
6 N -1.8692 -2.2963 0.4573 N.4 1 UNK 0.2353
7 N1 2.1739 -0.8003 -0.3549 N.pl3 1 UNK -0.2981
8 N2 -0.9578 3.6994 1.5642 N.3 1 UNK -0.1827
9 C -4.7124 -1.8796 -0.1241 C.3 1 UNK -0.0294
10 C1 -3.8948 -2.9992 -0.7771 C.3 1 UNK -0.0094
11 C2 -3.7823 -0.7358 0.2945 C.3 1 UNK -0.0094
12 C3 -2.7334 -3.4349 0.1187 C.3 1 UNK -0.0316
13 C4 -2.6243 -1.2465 1.1544 C.3 1 UNK -0.0316
14 C5 -5.8073 -1.3806 -1.0629 C.3 1 UNK -0.0265
15 C6 -0.7361 -2.7374 1.2703 C.3 1 UNK -0.0304
16 C7 0.4735 -1.8099 1.1181 C.3 1 UNK 0.0036
17 C8 -6.9101 -0.6655 -0.3033 C.3 1 UNK 0.0445
18 C9 0.9844 -1.6608 -0.3146 C.3 1 UNK 0.0221
19 C10 1.9676 0.5911 -0.5330 C.ar 1 UNK 0.0497
20 C11 3.4333 -1.4171 -0.1449 C.ar 1 UNK 0.0479
21 C12 3.0178 1.4336 -0.9478 C.ar 1 UNK 0.0342
22 C13 4.6288 -0.7735 -0.5215 C.ar 1 UNK 0.0341
23 C14 0.7215 1.2018 -0.2711 C.ar 1 UNK -0.0129
24 C15 0.5216 2.5755 -0.4337 C.ar 1 UNK 0.1073
25 C16 3.5535 -2.6783 0.4789 C.ar 1 UNK -0.0393
26 C17 2.8098 2.8144 -1.1148 C.ar 1 UNK -0.0443
27 C18 1.5661 3.3821 -0.8591 C.ar 1 UNK -0.0342
28 C19 5.8756 -1.3862 -0.3038 C.ar 1 UNK -0.0462
29 C20 4.7956 -3.2804 0.6975 C.ar 1 UNK -0.0599
30 C21 5.9576 -2.6352 0.3030 C.ar 1 UNK -0.0606
31 C22 -0.2211 4.9387 1.9200 C.3 1 UNK 0.0086
32 C23 -0.7088 2.6061 2.5379 C.3 1 UNK 0.0086
33 H -8.6115 0.2153 -0.7596 H 1 UNK 0.2094
34 H1 -1.5126 -1.9022 -0.4133 H 1 UNK 0.2033
35 H2 -5.1932 -2.2691 0.7489 H 1 UNK 0.0305
36 H3 -3.5033 -2.6471 -1.7086 H 1 UNK 0.0319
37 H4 -4.5372 -3.8411 -0.9303 H 1 UNK 0.0319
38 H5 -4.3433 -0.0183 0.8561 H 1 UNK 0.0319
39 H6 -3.3756 -0.2908 -0.5895 H 1 UNK 0.0319
40 H7 -3.1267 -3.8552 1.0207 H 1 UNK 0.0814
41 H8 -2.1494 -4.1585 -0.4107 H 1 UNK 0.0814
42 H9 -1.9671 -0.4314 1.3748 H 1 UNK 0.0814
43 H10 -3.0272 -1.6598 2.0554 H 1 UNK 0.0814
44 H11 -6.2282 -2.2167 -1.5812 H 1 UNK 0.0290
45 H12 -5.3693 -0.6869 -1.7498 H 1 UNK 0.0290
46 H13 -0.4556 -3.7241 0.9659 H 1 UNK 0.0815
47 H14 -1.0387 -2.7209 2.2965 H 1 UNK 0.0815
48 H15 1.2698 -2.1988 1.7177 H 1 UNK 0.0332
49 H16 0.1512 -0.8378 1.4279 H 1 UNK 0.0332
50 H17 -7.3466 -1.3319 0.4110 H 1 UNK 0.0557
51 H18 -6.5088 0.1812 0.2133 H 1 UNK 0.0557
52 H19 1.2365 -2.6267 -0.6999 H 1 UNK 0.0470
53 H20 0.2156 -1.2129 -0.9090 H 1 UNK 0.0470
54 H21 -0.0652 0.6161 0.0500 H 1 UNK 0.0656
55 H22 2.6985 -3.1701 0.7824 H 1 UNK 0.0636
56 H23 3.5887 3.4132 -1.4306 H 1 UNK 0.0630
57 H24 1.4218 4.3962 -0.9851 H 1 UNK 0.0637
58 H25 6.7394 -0.9039 -0.5975 H 1 UNK 0.0629
59 H26 4.8479 -4.2052 1.1525 H 1 UNK 0.0618
60 H27 6.8766 -3.0783 0.4584 H 1 UNK 0.0618
61 H28 -0.4284 5.6976 1.1947 H 1 UNK 0.0408
62 H29 0.8296 4.7372 1.9349 H 1 UNK 0.0408
63 H30 -0.5337 5.2743 2.8867 H 1 UNK 0.0408
64 H31 -1.2569 1.7353 2.2443 H 1 UNK 0.0408
65 H32 -1.0267 2.9162 3.5114 H 1 UNK 0.0408
66 H33 0.3366 2.3790 2.5596 H 1 UNK 0.0408
@<TRIPOS>BOND
1 1 21 1
2 1 22 1
3 2 4 2
4 2 5 2
5 2 8 1
6 2 24 1
7 3 17 1
8 6 12 1
9 6 13 1
10 6 15 1
11 7 18 1
12 7 19 1
13 7 20 1
14 8 31 1
15 8 32 1
16 9 10 1
17 9 11 1
18 9 14 1
19 10 12 1
20 11 13 1
21 14 17 1
22 15 16 1
23 16 18 1
24 19 21 ar
25 19 23 ar
26 20 22 ar
27 20 25 ar
28 21 26 ar
29 22 28 ar
30 23 24 ar
31 24 27 ar
32 25 29 ar
33 26 27 ar
34 28 30 ar
35 29 30 ar
36 3 33 1
37 6 34 1
38 9 35 1
39 10 36 1
40 10 37 1
41 11 38 1
42 11 39 1
43 12 40 1
44 12 41 1
45 13 42 1
46 13 43 1
47 14 44 1
48 14 45 1
49 15 46 1
50 15 47 1
51 16 48 1
52 16 49 1
53 17 50 1
54 17 51 1
55 18 52 1
56 18 53 1
57 23 54 1
58 25 55 1
59 26 56 1
60 27 57 1
61 28 58 1
62 29 59 1
63 30 60 1
64 31 61 1
65 31 62 1
66 31 63 1
67 32 64 1
68 32 65 1
69 32 66 1
@<TRIPOS>MOLECULE
FDBD01271
62 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.3508 -2.7550 -1.5997 S.3 1 UNK -0.0857
2 S1 -4.7533 1.5414 -0.1597 S.O2 1 UNK 0.0604
3 O -4.0946 2.7573 0.3052 O.2 1 UNK -0.1529
4 O1 -5.6649 1.6354 -1.2947 O.2 1 UNK -0.1529
5 N 2.9532 1.3298 -0.4797 N.4 1 UNK 0.2427
6 N1 5.7925 1.7991 -0.2037 N.4 1 UNK 0.2405
7 N2 0.0189 -0.4342 0.4352 N.pl3 1 UNK -0.2981
8 N3 -5.5912 0.8187 1.1702 N.3 1 UNK -0.1827
9 C 3.9023 0.8873 -1.5087 C.3 1 UNK 0.0094
10 C1 3.4654 2.5188 0.2121 C.3 1 UNK 0.0094
11 C2 1.6400 1.5947 -1.0643 C.3 1 UNK -0.0300
12 C3 5.2802 0.6111 -0.8973 C.3 1 UNK 0.0092
13 C4 4.8429 2.2420 0.8245 C.3 1 UNK 0.0092
14 C5 0.5935 1.9247 0.0045 C.3 1 UNK 0.0036
15 C6 0.3995 0.8384 1.0618 C.3 1 UNK 0.0221
16 C7 7.1049 1.5326 0.3821 C.3 1 UNK -0.0427
17 C8 -1.2443 -0.4943 -0.2059 C.ar 1 UNK 0.0497
18 C9 0.9133 -1.5252 0.5778 C.ar 1 UNK 0.0479
19 C10 -1.5410 -1.5146 -1.1313 C.ar 1 UNK 0.0342
20 C11 0.8302 -2.6476 -0.2698 C.ar 1 UNK 0.0341
21 C12 -2.2704 0.4342 0.0751 C.ar 1 UNK -0.0129
22 C13 -3.5199 0.3674 -0.5473 C.ar 1 UNK 0.1073
23 C14 1.8983 -1.5575 1.5891 C.ar 1 UNK -0.0393
24 C15 -2.7983 -1.5741 -1.7584 C.ar 1 UNK -0.0443
25 C16 -3.7831 -0.6360 -1.4673 C.ar 1 UNK -0.0342
26 C17 1.7142 -3.7308 -0.1188 C.ar 1 UNK -0.0462
27 C18 2.7712 -2.6388 1.7380 C.ar 1 UNK -0.0599
28 C19 2.6811 -3.7253 0.8812 C.ar 1 UNK -0.0606
29 C20 -6.2364 -0.4990 0.9411 C.3 1 UNK 0.0086
30 C21 -4.9531 0.8996 2.5087 C.3 1 UNK 0.0086
31 H 2.8479 0.5804 0.2042 H 1 UNK 0.2038
32 H1 5.8990 2.5489 -0.8870 H 1 UNK 0.2035
33 H2 3.9953 1.6516 -2.2518 H 1 UNK 0.0868
34 H3 3.5349 -0.0168 -1.9474 H 1 UNK 0.0868
35 H4 2.7841 2.7923 0.9905 H 1 UNK 0.0868
36 H5 3.5594 3.3141 -0.4975 H 1 UNK 0.0868
37 H6 1.3209 0.7280 -1.6045 H 1 UNK 0.0815
38 H7 1.7306 2.4419 -1.7116 H 1 UNK 0.0815
39 H8 5.1982 -0.1947 -0.1982 H 1 UNK 0.0868
40 H9 5.9586 0.3552 -1.6842 H 1 UNK 0.0868
41 H10 5.2110 3.1380 1.2790 H 1 UNK 0.0868
42 H11 4.7432 1.4668 1.5552 H 1 UNK 0.0868
43 H12 -0.3443 2.0852 -0.4850 H 1 UNK 0.0332
44 H13 0.9508 2.7907 0.5215 H 1 UNK 0.0332
45 H14 1.3145 0.7050 1.6002 H 1 UNK 0.0470
46 H15 -0.3820 1.1415 1.7269 H 1 UNK 0.0470
47 H16 7.0204 0.7476 1.1043 H 1 UNK 0.0778
48 H17 7.4691 2.4184 0.8592 H 1 UNK 0.0778
49 H18 7.7859 1.2367 -0.3883 H 1 UNK 0.0778
50 H19 -2.0923 1.1847 0.7607 H 1 UNK 0.0656
51 H20 1.9760 -0.7586 2.2378 H 1 UNK 0.0636
52 H21 -2.9925 -2.3222 -2.4423 H 1 UNK 0.0630
53 H22 -4.7029 -0.6864 -1.9326 H 1 UNK 0.0637
54 H23 1.6448 -4.5388 -0.7570 H 1 UNK 0.0629
55 H24 3.4827 -2.6286 2.4855 H 1 UNK 0.0618
56 H25 3.3266 -4.5239 0.9846 H 1 UNK 0.0618
57 H26 -6.6820 -0.5136 -0.0316 H 1 UNK 0.0408
58 H27 -6.9916 -0.6599 1.6818 H 1 UNK 0.0408
59 H28 -5.5005 -1.2729 1.0080 H 1 UNK 0.0408
60 H29 -4.5021 1.8621 2.6312 H 1 UNK 0.0408
61 H30 -4.2032 0.1410 2.5928 H 1 UNK 0.0408
62 H31 -5.6943 0.7540 3.2666 H 1 UNK 0.0408
@<TRIPOS>BOND
1 1 19 1
2 1 20 1
3 2 3 2
4 2 4 2
5 2 8 1
6 2 22 1
7 5 9 1
8 5 10 1
9 5 11 1
10 6 12 1
11 6 13 1
12 6 16 1
13 7 15 1
14 7 17 1
15 7 18 1
16 8 29 1
17 8 30 1
18 9 12 1
19 10 13 1
20 11 14 1
21 14 15 1
22 17 19 ar
23 17 21 ar
24 18 20 ar
25 18 23 ar
26 19 24 ar
27 20 26 ar
28 21 22 ar
29 22 25 ar
30 23 27 ar
31 24 25 ar
32 26 28 ar
33 27 28 ar
34 5 31 1
35 6 32 1
36 9 33 1
37 9 34 1
38 10 35 1
39 10 36 1
40 11 37 1
41 11 38 1
42 12 39 1
43 12 40 1
44 13 41 1
45 13 42 1
46 14 43 1
47 14 44 1
48 15 45 1
49 15 46 1
50 16 47 1
51 16 48 1
52 16 49 1
53 21 50 1
54 23 51 1
55 24 52 1
56 25 53 1
57 26 54 1
58 27 55 1
59 28 56 1
60 29 57 1
61 29 58 1
62 29 59 1
63 30 60 1
64 30 61 1
65 30 62 1
@<TRIPOS>MOLECULE
FDBD01272
61 64 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.9833 3.3960 -0.9945 S.O2 1 UNK 0.0604
2 S1 4.0089 0.5440 1.6636 S.3 1 UNK -0.0882
3 O -0.6795 4.8204 -1.0788 O.2 1 UNK -0.1529
4 O1 -1.3298 2.6856 -2.2207 O.2 1 UNK -0.1529
5 N -2.7574 -1.9623 0.4535 N.4 1 UNK 0.2429
6 N1 -5.5718 -2.2600 -0.1375 N.4 1 UNK 0.2405
7 N2 -2.2497 3.1641 0.1611 N.3 1 UNK -0.1827
8 C -3.2811 -1.7290 -0.8980 C.3 1 UNK 0.0095
9 C1 -3.5845 -2.9480 1.1600 C.3 1 UNK 0.0095
10 C2 -4.7442 -1.2758 -0.8455 C.3 1 UNK 0.0092
11 C3 -5.0473 -2.4940 1.2136 C.3 1 UNK 0.0092
12 C4 -1.3627 -2.3963 0.4020 C.3 1 UNK -0.0280
13 C5 -0.4940 -1.3126 -0.2354 C.3 1 UNK 0.0065
14 C6 -6.9659 -1.8243 -0.0849 C.3 1 UNK -0.0427
15 C7 0.9406 -1.7325 -0.2775 C.2 1 UNK -0.0707
16 C8 1.9741 -0.8715 -0.2019 C.2 1 UNK -0.0123
17 C9 1.6999 0.5660 0.0663 C.ar 1 UNK -0.0020
18 C10 3.3628 -1.4024 -0.2540 C.ar 1 UNK -0.0038
19 C11 2.5772 1.2930 0.8932 C.ar 1 UNK 0.0206
20 C12 0.6129 1.2367 -0.5214 C.ar 1 UNK -0.0266
21 C13 4.3572 -0.8137 0.5502 C.ar 1 UNK 0.0205
22 C14 0.3831 2.5894 -0.2651 C.ar 1 UNK 0.1061
23 C15 2.3334 2.6506 1.1496 C.ar 1 UNK -0.0455
24 C16 3.7260 -2.4480 -1.1211 C.ar 1 UNK -0.0530
25 C17 1.2393 3.2941 0.5736 C.ar 1 UNK -0.0343
26 C18 5.6721 -1.3010 0.5062 C.ar 1 UNK -0.0474
27 C19 5.0385 -2.9208 -1.1622 C.ar 1 UNK -0.0611
28 C20 6.0093 -2.3512 -0.3457 C.ar 1 UNK -0.0607
29 C21 -2.6339 1.7674 0.4880 C.3 1 UNK 0.0086
30 C22 -2.2500 4.0362 1.3631 C.3 1 UNK 0.0086
31 H -2.7944 -1.0829 0.9690 H 1 UNK 0.2038
32 H1 -5.5361 -3.1396 -0.6527 H 1 UNK 0.2035
33 H2 -3.2152 -2.6365 -1.4610 H 1 UNK 0.0868
34 H3 -2.7006 -0.9591 -1.3620 H 1 UNK 0.0868
35 H4 -3.2165 -3.0636 2.1580 H 1 UNK 0.0868
36 H5 -3.5336 -3.8782 0.6336 H 1 UNK 0.0868
37 H6 -4.8022 -0.3372 -0.3351 H 1 UNK 0.0868
38 H7 -5.1086 -1.1795 -1.8469 H 1 UNK 0.0868
39 H8 -5.6325 -3.2524 1.6903 H 1 UNK 0.0868
40 H9 -5.1018 -1.5788 1.7653 H 1 UNK 0.0868
41 H10 -1.2928 -3.2920 -0.1791 H 1 UNK 0.0817
42 H11 -1.0175 -2.5783 1.3983 H 1 UNK 0.0817
43 H12 -0.5788 -0.4135 0.3385 H 1 UNK 0.0359
44 H13 -0.8316 -1.1505 -1.2377 H 1 UNK 0.0359
45 H14 -7.0310 -0.9010 0.4519 H 1 UNK 0.0778
46 H15 -7.5535 -2.5679 0.4119 H 1 UNK 0.0778
47 H16 -7.3339 -1.6851 -1.0800 H 1 UNK 0.0778
48 H17 1.1509 -2.7386 -0.3697 H 1 UNK 0.0580
49 H18 -0.0233 0.7222 -1.1504 H 1 UNK 0.0643
50 H19 2.9690 3.1768 1.7694 H 1 UNK 0.0629
51 H20 3.0127 -2.8714 -1.7352 H 1 UNK 0.0624
52 H21 1.0650 4.2923 0.7694 H 1 UNK 0.0637
53 H22 6.3952 -0.8785 1.1093 H 1 UNK 0.0629
54 H23 5.2886 -3.6935 -1.7989 H 1 UNK 0.0618
55 H24 6.9782 -2.7057 -0.3705 H 1 UNK 0.0618
56 H25 -2.6207 1.1759 -0.4035 H 1 UNK 0.0408
57 H26 -3.6179 1.7572 0.9082 H 1 UNK 0.0408
58 H27 -1.9400 1.3627 1.1948 H 1 UNK 0.0408
59 H28 -1.9686 5.0298 1.0829 H 1 UNK 0.0408
60 H29 -1.5519 3.6564 2.0795 H 1 UNK 0.0408
61 H30 -3.2298 4.0508 1.7929 H 1 UNK 0.0408
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 7 1
4 1 22 1
5 2 19 1
6 2 21 1
7 5 8 1
8 5 9 1
9 5 12 1
10 6 10 1
11 6 11 1
12 6 14 1
13 7 29 1
14 7 30 1
15 8 10 1
16 9 11 1
17 12 13 1
18 13 15 1
19 15 16 2
20 16 17 1
21 16 18 1
22 17 19 ar
23 17 20 ar
24 18 21 ar
25 18 24 ar
26 19 23 ar
27 20 22 ar
28 21 26 ar
29 22 25 ar
30 23 25 ar
31 24 27 ar
32 26 28 ar
33 27 28 ar
34 5 31 1
35 6 32 1
36 8 33 1
37 8 34 1
38 9 35 1
39 9 36 1
40 10 37 1
41 10 38 1
42 11 39 1
43 11 40 1
44 12 41 1
45 12 42 1
46 13 43 1
47 13 44 1
48 14 45 1
49 14 46 1
50 14 47 1
51 15 48 1
52 20 49 1
53 23 50 1
54 24 51 1
55 25 52 1
56 26 53 1
57 27 54 1
58 28 55 1
59 29 56 1
60 29 57 1
61 29 58 1
62 30 59 1
63 30 60 1
64 30 61 1
@<TRIPOS>MOLECULE
FDBD01273
54 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -0.2317 -4.0983 1.1618 Cl 1 UNK -0.0835
2 S 4.4890 -0.8158 -1.4347 S.3 1 UNK -0.0882
3 O -8.6943 -0.4406 0.8922 O.3 1 UNK -0.3898
4 N -2.5904 0.8821 -0.7083 N.4 1 UNK 0.2429
5 N1 -5.4477 0.8601 -0.2682 N.4 1 UNK 0.2443
6 C -3.1539 0.6659 0.6300 C.3 1 UNK 0.0095
7 C1 -3.4929 1.7105 -1.5171 C.3 1 UNK 0.0095
8 C2 -4.5458 0.0308 0.5404 C.3 1 UNK 0.0095
9 C3 -4.8843 1.0742 -1.6067 C.3 1 UNK 0.0095
10 C4 -1.2648 1.4915 -0.6212 C.3 1 UNK -0.0280
11 C5 -6.7741 0.2524 -0.3543 C.3 1 UNK -0.0078
12 C6 -0.3048 0.5666 0.1263 C.3 1 UNK 0.0065
13 C7 -7.4027 0.1380 1.0252 C.3 1 UNK 0.0841
14 C8 1.0626 1.1664 0.2068 C.2 1 UNK -0.0707
15 C9 2.1970 0.4402 0.2365 C.2 1 UNK -0.0123
16 C10 2.1172 -1.0338 0.0520 C.ar 1 UNK -0.0025
17 C11 3.5048 1.1448 0.3175 C.ar 1 UNK -0.0038
18 C12 3.1211 -1.6923 -0.6834 C.ar 1 UNK 0.0205
19 C13 4.6062 0.6395 -0.3989 C.ar 1 UNK 0.0205
20 C14 1.0909 -1.8003 0.6318 C.ar 1 UNK -0.0346
21 C15 3.6886 2.2782 1.1292 C.ar 1 UNK -0.0530
22 C16 3.0608 -3.0828 -0.8601 C.ar 1 UNK -0.0460
23 C17 5.8467 1.2909 -0.3265 C.ar 1 UNK -0.0474
24 C18 1.0440 -3.1840 0.4556 C.ar 1 UNK 0.0416
25 C19 4.9286 2.9149 1.1995 C.ar 1 UNK -0.0611
26 C20 2.0249 -3.8239 -0.2939 C.ar 1 UNK -0.0423
27 C21 6.0051 2.4248 0.4684 C.ar 1 UNK -0.0607
28 H -9.1054 -0.5185 1.7673 H 1 UNK 0.2096
29 H1 -2.4908 -0.0245 -1.1651 H 1 UNK 0.2038
30 H2 -5.5462 1.7671 0.1880 H 1 UNK 0.2038
31 H3 -3.2297 1.6065 1.1345 H 1 UNK 0.0868
32 H4 -2.5097 0.0036 1.1696 H 1 UNK 0.0868
33 H5 -3.0887 1.8097 -2.5028 H 1 UNK 0.0868
34 H6 -3.5846 2.6703 -1.0531 H 1 UNK 0.0868
35 H7 -4.4615 -0.9364 0.0907 H 1 UNK 0.0868
36 H8 -4.9491 -0.0508 1.5281 H 1 UNK 0.0868
37 H9 -5.5313 1.7224 -2.1599 H 1 UNK 0.0868
38 H10 -4.7970 0.1272 -2.0972 H 1 UNK 0.0868
39 H11 -1.3376 2.4221 -0.0982 H 1 UNK 0.0817
40 H12 -0.8911 1.6556 -1.6103 H 1 UNK 0.0817
41 H13 -6.6860 -0.7243 -0.7823 H 1 UNK 0.0837
42 H14 -7.3970 0.8708 -0.9662 H 1 UNK 0.0837
43 H15 -0.2468 -0.3688 -0.3899 H 1 UNK 0.0359
44 H16 -0.6736 0.4236 1.1205 H 1 UNK 0.0359
45 H17 -6.7929 -0.4824 1.6482 H 1 UNK 0.0610
46 H18 -7.4822 1.1076 1.4706 H 1 UNK 0.0610
47 H19 1.1418 2.1948 0.2416 H 1 UNK 0.0580
48 H20 0.3628 -1.3337 1.1950 H 1 UNK 0.0638
49 H21 2.8963 2.6440 1.6801 H 1 UNK 0.0624
50 H22 3.7891 -3.5606 -1.4136 H 1 UNK 0.0629
51 H23 6.6480 0.9277 -0.8659 H 1 UNK 0.0629
52 H24 5.0466 3.7499 1.7944 H 1 UNK 0.0618
53 H25 1.9860 -4.8460 -0.4308 H 1 UNK 0.0632
54 H26 6.9201 2.9000 0.5143 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 24 1
2 2 18 1
3 2 19 1
4 3 13 1
5 4 6 1
6 4 7 1
7 4 10 1
8 5 8 1
9 5 9 1
10 5 11 1
11 6 8 1
12 7 9 1
13 10 12 1
14 11 13 1
15 12 14 1
16 14 15 2
17 15 16 1
18 15 17 1
19 16 18 ar
20 16 20 ar
21 17 19 ar
22 17 21 ar
23 18 22 ar
24 19 23 ar
25 20 24 ar
26 21 25 ar
27 22 26 ar
28 23 27 ar
29 24 26 ar
30 25 27 ar
31 3 28 1
32 4 29 1
33 5 30 1
34 6 31 1
35 6 32 1
36 7 33 1
37 7 34 1
38 8 35 1
39 8 36 1
40 9 37 1
41 9 38 1
42 10 39 1
43 10 40 1
44 11 41 1
45 11 42 1
46 12 43 1
47 12 44 1
48 13 45 1
49 13 46 1
50 14 47 1
51 20 48 1
52 21 49 1
53 22 50 1
54 23 51 1
55 25 52 1
56 26 53 1
57 27 54 1
@<TRIPOS>MOLECULE
FDBD01274
59 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.1974 0.6454 -2.6373 O.2 1 UNK -0.2747
2 N 2.9729 -0.2165 0.3701 N.4 1 UNK 0.2447
3 N1 -0.9060 -1.5082 -2.3906 N.am 1 UNK -0.3283
4 C 1.7367 0.3276 -0.2496 C.3 1 UNK -0.0283
5 C1 4.2031 0.5813 -0.0815 C.3 1 UNK -0.0248
6 C2 3.1804 -1.6833 -0.0290 C.3 1 UNK -0.0248
7 C3 0.5347 -0.4789 0.2561 C.3 1 UNK 0.0096
8 C4 2.8906 -0.1439 1.9004 C.3 1 UNK -0.0408
9 C5 -0.8579 -0.0661 -0.3674 C.3 1 UNK 0.1012
10 C6 4.0137 2.0328 0.3287 C.3 1 UNK -0.0218
11 C7 5.4387 -0.0394 0.5502 C.3 1 UNK -0.0218
12 C8 2.0279 -2.5025 0.5294 C.3 1 UNK -0.0218
13 C9 3.2630 -1.7633 -1.5448 C.3 1 UNK -0.0218
14 C10 -1.9923 -1.0000 0.1497 C.ar 1 UNK -0.0280
15 C11 -1.2786 1.3896 -0.0179 C.ar 1 UNK -0.0280
16 C12 -0.6403 -0.2413 -1.9069 C.2 1 UNK 0.2256
17 C13 -3.2429 -0.8166 -0.3605 C.ar 1 UNK -0.0573
18 C14 -0.8878 1.8899 1.1896 C.ar 1 UNK -0.0573
19 C15 -1.6614 -1.9401 1.0794 C.ar 1 UNK -0.0573
20 C16 -2.0127 2.0761 -0.9403 C.ar 1 UNK -0.0573
21 C17 -4.2588 -1.6526 0.1029 C.ar 1 UNK -0.0615
22 C18 -1.2655 3.1955 1.5034 C.ar 1 UNK -0.0615
23 C19 -2.6772 -2.7761 1.5428 C.ar 1 UNK -0.0615
24 C20 -2.3903 3.3817 -0.6267 C.ar 1 UNK -0.0615
25 C21 -3.9759 -2.6323 1.0546 C.ar 1 UNK -0.0617
26 C22 -2.0167 3.9414 0.5952 C.ar 1 UNK -0.0617
27 H -0.7940 -1.7026 -3.3492 H 1 UNK 0.1450
28 H1 -1.2073 -2.2164 -1.7766 H 1 UNK 0.1450
29 H2 1.8022 0.2460 -1.3145 H 1 UNK 0.0816
30 H3 1.6205 1.3579 0.0147 H 1 UNK 0.0816
31 H4 4.3263 0.5526 -1.1440 H 1 UNK 0.0846
32 H5 4.0903 -2.0787 0.3719 H 1 UNK 0.0846
33 H6 0.4735 -0.3533 1.3169 H 1 UNK 0.0333
34 H7 0.7074 -1.4916 -0.0430 H 1 UNK 0.0333
35 H8 2.7456 0.8724 2.2020 H 1 UNK 0.0778
36 H9 3.7999 -0.5155 2.3245 H 1 UNK 0.0778
37 H10 2.0688 -0.7380 2.2420 H 1 UNK 0.0778
38 H11 3.8878 2.0901 1.3897 H 1 UNK 0.0284
39 H12 3.1460 2.4299 -0.1554 H 1 UNK 0.0284
40 H13 4.8740 2.6001 0.0405 H 1 UNK 0.0284
41 H14 5.3410 -0.0232 1.6156 H 1 UNK 0.0284
42 H15 6.3050 0.5191 0.2629 H 1 UNK 0.0284
43 H16 5.5398 -1.0510 0.2167 H 1 UNK 0.0284
44 H17 1.1034 -2.1270 0.1432 H 1 UNK 0.0284
45 H18 2.0238 -2.4309 1.5970 H 1 UNK 0.0284
46 H19 2.1454 -3.5262 0.2410 H 1 UNK 0.0284
47 H20 2.3630 -1.3731 -1.9721 H 1 UNK 0.0284
48 H21 3.3856 -2.7839 -1.8419 H 1 UNK 0.0284
49 H22 4.0985 -1.1892 -1.8873 H 1 UNK 0.0284
50 H23 -3.4313 -0.0856 -1.0642 H 1 UNK 0.0621
51 H24 -0.3320 1.3221 1.8481 H 1 UNK 0.0621
52 H25 -0.6942 -2.0301 1.4279 H 1 UNK 0.0621
53 H26 -2.2794 1.6444 -1.8389 H 1 UNK 0.0621
54 H27 -5.2196 -1.5463 -0.2584 H 1 UNK 0.0618
55 H28 -0.9892 3.6095 2.4074 H 1 UNK 0.0618
56 H29 -2.4679 -3.5010 2.2469 H 1 UNK 0.0618
57 H30 -2.9461 3.9336 -1.2987 H 1 UNK 0.0618
58 H31 -4.7275 -3.2508 1.3976 H 1 UNK 0.0618
59 H32 -2.2961 4.9074 0.8272 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 16 2
2 2 4 1
3 2 5 1
4 2 6 1
5 2 8 1
6 3 16 am
7 4 7 1
8 5 10 1
9 5 11 1
10 6 12 1
11 6 13 1
12 7 9 1
13 9 14 1
14 9 15 1
15 9 16 1
16 14 17 ar
17 14 19 ar
18 15 18 ar
19 15 20 ar
20 17 21 ar
21 18 22 ar
22 19 23 ar
23 20 24 ar
24 21 25 ar
25 22 26 ar
26 23 25 ar
27 24 26 ar
28 3 27 1
29 3 28 1
30 4 29 1
31 4 30 1
32 5 31 1
33 6 32 1
34 7 33 1
35 7 34 1
36 8 35 1
37 8 36 1
38 8 37 1
39 10 38 1
40 10 39 1
41 10 40 1
42 11 41 1
43 11 42 1
44 11 43 1
45 12 44 1
46 12 45 1
47 12 46 1
48 13 47 1
49 13 48 1
50 13 49 1
51 17 50 1
52 18 51 1
53 19 52 1
54 20 53 1
55 21 54 1
56 22 55 1
57 23 56 1
58 24 57 1
59 25 58 1
60 26 59 1
@<TRIPOS>MOLECULE
FDBD01275
26 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -1.3584 -0.1102 0.1542 N.4 1 UNK 0.2452
2 C -0.2863 -0.3383 1.1224 C.3 1 UNK -0.0053
3 C1 1.0753 -0.1880 0.4974 C.ar 1 UNK -0.0029
4 C2 -2.6641 -0.3216 0.7779 C.3 1 UNK 0.0307
5 C3 -1.2688 1.2407 -0.3989 C.3 1 UNK -0.0419
6 C4 1.6947 -1.2951 -0.0655 C.ar 1 UNK -0.0535
7 C5 1.6916 1.0556 0.4925 C.ar 1 UNK -0.0535
8 C6 2.9559 -1.1560 -0.6446 C.ar 1 UNK -0.0613
9 C7 2.9528 1.1946 -0.0869 C.ar 1 UNK -0.0613
10 C8 3.5850 0.0888 -0.6554 C.ar 1 UNK -0.0617
11 C9 -3.7445 -0.1534 -0.1987 C.1 1 UNK -0.0562
12 C10 -4.6333 -0.0170 -0.9945 C.1 1 UNK -0.1140
13 H -1.2526 -0.7792 -0.6084 H 1 UNK 0.2044
14 H1 -0.3795 -1.3294 1.5147 H 1 UNK 0.0867
15 H2 -0.3781 0.3934 1.8977 H 1 UNK 0.0867
16 H3 -2.7934 0.3875 1.5687 H 1 UNK 0.0959
17 H4 -2.7021 -1.3200 1.1608 H 1 UNK 0.0959
18 H5 -1.3779 1.9566 0.3888 H 1 UNK 0.0778
19 H6 -2.0461 1.3830 -1.1203 H 1 UNK 0.0778
20 H7 -0.3169 1.3709 -0.8699 H 1 UNK 0.0778
21 H8 1.2256 -2.2143 -0.0557 H 1 UNK 0.0622
22 H9 1.2204 1.8711 0.9143 H 1 UNK 0.0622
23 H10 3.4236 -1.9742 -1.0651 H 1 UNK 0.0618
24 H11 3.4182 2.1157 -0.0950 H 1 UNK 0.0618
25 H12 4.5181 0.1917 -1.0840 H 1 UNK 0.0618
26 H13 -5.3690 0.0959 -1.6533 H 1 UNK 0.1230
@<TRIPOS>BOND
1 1 2 1
2 1 4 1
3 1 5 1
4 2 3 1
5 3 6 ar
6 3 7 ar
7 4 11 1
8 6 8 ar
9 7 9 ar
10 8 10 ar
11 9 10 ar
12 11 12 3
13 1 13 1
14 2 14 1
15 2 15 1
16 4 16 1
17 4 17 1
18 5 18 1
19 5 19 1
20 5 20 1
21 6 21 1
22 7 22 1
23 8 23 1
24 9 24 1
25 10 25 1
26 12 26 1
@<TRIPOS>MOLECULE
FDBD01276
62 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 4.7809 1.7403 -1.2584 S.3 1 UNK -0.1305
2 O 3.2117 0.7840 0.7567 O.3 1 UNK -0.3556
3 O1 2.2330 -1.9377 0.9435 O.3 1 UNK -0.3865
4 O2 3.8462 -2.8852 -1.1080 O.3 1 UNK -0.3865
5 O3 6.0133 -1.0303 -0.8251 O.3 1 UNK -0.3857
6 O4 -0.5153 2.3133 1.8289 O.3 1 UNK -0.3901
7 O5 -1.5821 -0.5276 1.9424 O.2 1 UNK -0.2696
8 N -3.2437 -1.9849 0.4649 N.4 1 UNK 0.2420
9 N1 -0.3025 0.0235 0.0777 N.am 1 UNK -0.3028
10 C -4.7727 -0.3016 0.0333 C.3 1 UNK 0.0048
11 C1 -2.4606 -0.9572 -0.2310 C.3 1 UNK 0.0569
12 C2 -3.4508 0.1563 -0.5801 C.3 1 UNK 0.0066
13 C3 -4.6324 -1.8173 0.0309 C.3 1 UNK -0.0283
14 C4 2.1114 0.2727 -0.0117 C.3 1 UNK 0.1091
15 C5 0.8394 0.5697 0.7763 C.3 1 UNK 0.0776
16 C6 2.2848 -1.2239 -0.2942 C.3 1 UNK 0.1115
17 C7 -5.9946 0.1914 -0.7228 C.3 1 UNK -0.0454
18 C8 3.6287 -1.4822 -0.9793 C.3 1 UNK 0.1125
19 C9 -1.4171 -0.4790 0.7263 C.2 1 UNK 0.2617
20 C10 4.7650 -0.8712 -0.1594 C.3 1 UNK 0.1188
21 C11 0.6613 2.0726 1.0611 C.3 1 UNK 0.0732
22 C12 4.5024 0.6085 0.1572 C.3 1 UNK 0.1327
23 C13 -2.7523 -3.3357 0.2292 C.3 1 UNK -0.0423
24 C14 -6.0290 1.7169 -0.7995 C.3 1 UNK -0.0555
25 C15 0.5692 2.9066 -0.2118 C.3 1 UNK -0.0371
26 C16 -7.2665 2.2110 -1.5313 C.3 1 UNK -0.0653
27 C17 4.9723 3.2672 -0.3155 C.3 1 UNK -0.0156
28 H 1.3807 -1.7729 1.3764 H 1 UNK 0.2100
29 H1 3.1273 -3.2775 -1.6278 H 1 UNK 0.2100
30 H2 6.1605 -1.9699 -1.0160 H 1 UNK 0.2100
31 H3 -0.4802 1.7922 2.6463 H 1 UNK 0.2098
32 H4 -3.1601 -1.8630 1.4741 H 1 UNK 0.2039
33 H5 -0.2864 0.0083 -0.9066 H 1 UNK 0.1493
34 H6 -4.9389 0.1013 1.0105 H 1 UNK 0.0354
35 H7 -1.9770 -1.3053 -1.1197 H 1 UNK 0.0950
36 H8 -3.1387 1.0871 -0.1546 H 1 UNK 0.0329
37 H9 -3.5261 0.3179 -1.6351 H 1 UNK 0.0329
38 H10 -5.3140 -2.2736 0.7180 H 1 UNK 0.0817
39 H11 -4.8520 -2.2734 -0.9118 H 1 UNK 0.0817
40 H12 2.0611 0.7436 -0.9712 H 1 UNK 0.0643
41 H13 0.9234 0.0964 1.7322 H 1 UNK 0.0550
42 H14 1.5007 -1.5556 -0.9423 H 1 UNK 0.0647
43 H15 -6.8754 -0.1513 -0.2211 H 1 UNK 0.0270
44 H16 -5.9496 -0.1935 -1.7201 H 1 UNK 0.0270
45 H17 3.6094 -1.0310 -1.9493 H 1 UNK 0.0647
46 H18 4.8087 -1.3982 0.7708 H 1 UNK 0.0655
47 H19 1.5337 2.3671 1.6062 H 1 UNK 0.0610
48 H20 5.2422 0.8954 0.8750 H 1 UNK 0.0740
49 H21 -2.8026 -3.5561 -0.8166 H 1 UNK 0.0778
50 H22 -3.3557 -4.0342 0.7703 H 1 UNK 0.0778
51 H23 -1.7376 -3.4090 0.5608 H 1 UNK 0.0778
52 H24 -5.1583 2.0585 -1.3193 H 1 UNK 0.0263
53 H25 -6.0532 2.1024 0.1983 H 1 UNK 0.0263
54 H26 -0.3009 2.6192 -0.7643 H 1 UNK 0.0255
55 H27 1.4415 2.7428 -0.8095 H 1 UNK 0.0255
56 H28 0.5024 3.9432 0.0450 H 1 UNK 0.0255
57 H29 -7.2618 1.8360 -2.5334 H 1 UNK 0.0230
58 H30 -7.2659 3.2808 -1.5509 H 1 UNK 0.0230
59 H31 -8.1428 1.8640 -1.0247 H 1 UNK 0.0230
60 H32 5.1502 4.0811 -0.9869 H 1 UNK 0.0341
61 H33 5.8003 3.1707 0.3553 H 1 UNK 0.0341
62 H34 4.0799 3.4550 0.2442 H 1 UNK 0.0341
@<TRIPOS>BOND
1 1 22 1
2 1 27 1
3 2 14 1
4 2 22 1
5 3 16 1
6 4 18 1
7 5 20 1
8 6 21 1
9 7 19 2
10 8 11 1
11 8 13 1
12 8 23 1
13 9 15 1
14 9 19 am
15 10 12 1
16 10 13 1
17 10 17 1
18 11 12 1
19 11 19 1
20 14 15 1
21 14 16 1
22 15 21 1
23 16 18 1
24 17 24 1
25 18 20 1
26 20 22 1
27 21 25 1
28 24 26 1
29 3 28 1
30 4 29 1
31 5 30 1
32 6 31 1
33 8 32 1
34 9 33 1
35 10 34 1
36 11 35 1
37 12 36 1
38 12 37 1
39 13 38 1
40 13 39 1
41 14 40 1
42 15 41 1
43 16 42 1
44 17 43 1
45 17 44 1
46 18 45 1
47 20 46 1
48 21 47 1
49 22 48 1
50 23 49 1
51 23 50 1
52 23 51 1
53 24 52 1
54 24 53 1
55 25 54 1
56 25 55 1
57 25 56 1
58 26 57 1
59 26 58 1
60 26 59 1
61 27 60 1
62 27 61 1
63 27 62 1
@<TRIPOS>MOLECULE
FDBD01277
39 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -4.1777 -4.0708 -0.0382 Cl 1 UNK -0.0820
2 S 4.5706 -0.8165 -0.0017 S.O2 1 UNK -0.0059
3 O 5.0560 -1.3809 1.2495 O.2 1 UNK -0.1696
4 O1 5.0757 -1.3265 -1.2690 O.2 1 UNK -0.1696
5 N -3.5720 -0.1341 0.0148 N.ar 1 UNK -0.2529
6 N1 -0.9482 3.2042 -1.1997 N.ar 1 UNK -0.2595
7 C 0.0439 -1.1058 -0.0017 C.ar 1 UNK -0.0157
8 C1 -1.4000 -1.1988 -0.0018 C.ar 1 UNK 0.0095
9 C2 2.8279 -0.9279 -0.0015 C.ar 1 UNK 0.0879
10 C3 -2.2211 -0.0819 0.0142 C.ar 1 UNK 0.0802
11 C4 0.7387 -1.0447 -1.2095 C.ar 1 UNK -0.0522
12 C5 0.7409 -1.0781 1.2062 C.ar 1 UNK -0.0522
13 C6 2.1308 -0.9558 -1.2094 C.ar 1 UNK -0.0363
14 C7 2.1330 -0.9891 1.2063 C.ar 1 UNK -0.0363
15 C8 -1.6954 1.2670 0.0321 C.ar 1 UNK 0.0190
16 C9 -2.0074 -2.4504 -0.0181 C.ar 1 UNK -0.0321
17 C10 4.9010 0.9309 0.0222 C.3 1 UNK 0.0596
18 C11 -1.4356 1.9149 1.2323 C.ar 1 UNK -0.0494
19 C12 -3.3947 -2.5450 -0.0181 C.ar 1 UNK 0.0596
20 C13 -1.4383 1.9454 -1.1459 C.ar 1 UNK 0.0370
21 C14 -4.1251 -1.3677 -0.0015 C.ar 1 UNK 0.0466
22 C15 -0.9307 3.2105 1.2179 C.ar 1 UNK -0.0400
23 C16 -0.7065 3.8055 -0.0131 C.ar 1 UNK 0.0382
24 C17 -0.1660 5.1955 -0.0661 C.3 1 UNK -0.0224
25 H 0.2230 -1.0653 -2.1032 H 1 UNK 0.0624
26 H1 0.2267 -1.1234 2.0998 H 1 UNK 0.0624
27 H2 2.6450 -0.9107 -2.1030 H 1 UNK 0.0637
28 H3 2.6487 -0.9685 2.1000 H 1 UNK 0.0637
29 H4 -1.4302 -3.3058 -0.0302 H 1 UNK 0.0639
30 H5 5.9585 1.0939 0.0234 H 1 UNK 0.0468
31 H6 4.4725 1.3629 0.9024 H 1 UNK 0.0468
32 H7 4.4708 1.3871 -0.8448 H 1 UNK 0.0468
33 H8 -1.6161 1.4379 2.1295 H 1 UNK 0.0625
34 H9 -1.6322 1.4617 -2.0367 H 1 UNK 0.0836
35 H10 -5.1548 -1.4367 -0.0016 H 1 UNK 0.0844
36 H11 -0.7293 3.7130 2.0965 H 1 UNK 0.0636
37 H12 -0.0550 5.4963 -1.0869 H 1 UNK 0.0292
38 H13 0.7865 5.2266 0.4205 H 1 UNK 0.0292
39 H14 -0.8419 5.8602 0.4301 H 1 UNK 0.0292
@<TRIPOS>BOND
1 1 19 1
2 2 3 2
3 2 4 2
4 2 9 1
5 2 17 1
6 5 10 ar
7 5 21 ar
8 6 20 ar
9 6 23 ar
10 7 8 1
11 7 11 ar
12 7 12 ar
13 8 10 ar
14 8 16 ar
15 9 13 ar
16 9 14 ar
17 10 15 1
18 11 13 ar
19 12 14 ar
20 15 18 ar
21 15 20 ar
22 16 19 ar
23 18 22 ar
24 19 21 ar
25 22 23 ar
26 23 24 1
27 11 25 1
28 12 26 1
29 13 27 1
30 14 28 1
31 16 29 1
32 17 30 1
33 17 31 1
34 17 32 1
35 18 33 1
36 20 34 1
37 21 35 1
38 22 36 1
39 24 37 1
40 24 38 1
41 24 39 1
@<TRIPOS>MOLECULE
FDBD01278
26 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.1862 -1.7940 -1.0345 O.3 1 UNK -0.3865
2 O1 1.5483 -1.5607 -0.8896 O.3 1 UNK -0.3865
3 O2 -2.8512 -0.5745 0.8131 O.3 1 UNK -0.3869
4 O3 1.7111 -0.5685 1.7691 O.3 1 UNK -0.3869
5 O4 -2.8753 2.0270 -0.0841 O.3 1 UNK -0.3924
6 O5 2.7166 1.6744 -0.9156 O.3 1 UNK -0.3924
7 C -0.6183 -1.0290 0.0283 C.3 1 UNK 0.1114
8 C1 0.7399 -0.4759 -0.4352 C.3 1 UNK 0.1114
9 C2 -1.6133 0.0623 0.4716 C.3 1 UNK 0.1065
10 C3 1.4925 0.3096 0.6577 C.3 1 UNK 0.1065
11 C4 -1.9264 1.0995 -0.6047 C.3 1 UNK 0.0727
12 C5 2.8621 0.8299 0.2238 C.3 1 UNK 0.0727
13 H -0.5580 -2.4794 -1.3110 H 1 UNK 0.2100
14 H1 1.0724 -2.0528 -1.5768 H 1 UNK 0.2100
15 H2 -2.6927 -1.2434 1.4975 H 1 UNK 0.2100
16 H3 0.8607 -0.9211 2.0748 H 1 UNK 0.2100
17 H4 -3.0822 2.6915 -0.7598 H 1 UNK 0.2095
18 H5 3.5877 2.0027 -1.1881 H 1 UNK 0.2095
19 H6 -0.4360 -1.6340 0.8918 H 1 UNK 0.0647
20 H7 0.5444 0.2201 -1.2240 H 1 UNK 0.0647
21 H8 -1.1537 0.5757 1.2902 H 1 UNK 0.0643
22 H9 0.8840 1.1576 0.8934 H 1 UNK 0.0643
23 H10 -1.0303 1.6165 -0.8779 H 1 UNK 0.0584
24 H11 -2.3271 0.6160 -1.4710 H 1 UNK 0.0584
25 H12 3.3013 1.3864 1.0252 H 1 UNK 0.0584
26 H13 3.4923 0.0023 -0.0268 H 1 UNK 0.0584
@<TRIPOS>BOND
1 1 7 1
2 2 8 1
3 3 9 1
4 4 10 1
5 5 11 1
6 6 12 1
7 7 8 1
8 7 9 1
9 8 10 1
10 9 11 1
11 10 12 1
12 1 13 1
13 2 14 1
14 3 15 1
15 4 16 1
16 5 17 1
17 6 18 1
18 7 19 1
19 8 20 1
20 9 21 1
21 10 22 1
22 11 23 1
23 11 24 1
24 12 25 1
25 12 26 1
@<TRIPOS>MOLECULE
FDBD01279
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 3.2401 2.1770 1.6154 Cl 1 UNK -0.0800
2 Cl1 4.0084 -1.9308 -1.9125 Cl 1 UNK -0.0800
3 F -5.9565 -1.4432 0.4520 F 1 UNK -0.1663
4 F1 -4.8484 -3.2223 -0.1277 F 1 UNK -0.1663
5 O -2.4647 1.0995 -1.0814 O.3 1 UNK -0.4880
6 O1 -3.9173 -1.1829 -0.4446 O.3 1 UNK -0.4305
7 O2 2.0367 -1.6478 1.5656 O.2 1 UNK -0.2698
8 N 2.3308 -0.0989 -0.1722 N.am 1 UNK -0.2790
9 N1 6.4659 0.6100 -0.0970 N.ar 1 UNK -0.2602
10 C -3.6261 3.1437 -0.6984 C.3 1 UNK -0.0068
11 C1 -4.6748 3.3407 0.3522 C.3 1 UNK -0.0468
12 C2 -3.7970 4.4864 -0.0583 C.3 1 UNK -0.0468
13 C3 -2.4179 2.3354 -0.3711 C.3 1 UNK 0.0926
14 C4 -1.8532 0.0289 -0.5020 C.ar 1 UNK 0.1628
15 C5 -2.5824 -1.1163 -0.1819 C.ar 1 UNK 0.1683
16 C6 -0.4865 0.0845 -0.2289 C.ar 1 UNK -0.0042
17 C7 0.1512 -1.0051 0.3643 C.ar 1 UNK 0.0407
18 C8 -1.9449 -2.2057 0.4115 C.ar 1 UNK -0.0154
19 C9 -0.5780 -2.1503 0.6845 C.ar 1 UNK -0.0459
20 C10 1.5760 -0.9470 0.6500 C.2 1 UNK 0.2484
21 C11 3.7268 0.1407 -0.1469 C.ar 1 UNK 0.0736
22 C12 -4.7130 -1.9880 0.4164 C.3 1 UNK 0.3894
23 C13 4.2300 1.1590 0.6413 C.ar 1 UNK 0.0816
24 C14 4.5679 -0.6472 -0.9107 C.ar 1 UNK 0.0816
25 C15 5.6021 1.3525 0.6314 C.ar 1 UNK 0.0478
26 C16 5.9249 -0.3731 -0.8509 C.ar 1 UNK 0.0478
27 H 1.8244 0.3949 -0.8570 H 1 UNK 0.1552
28 H1 -3.6234 2.7811 -1.7051 H 1 UNK 0.0334
29 H2 -4.5559 2.8945 1.3174 H 1 UNK 0.0269
30 H3 -5.7309 3.1782 0.4075 H 1 UNK 0.0269
31 H4 -4.2063 5.2993 -0.6209 H 1 UNK 0.0269
32 H5 -3.1516 5.1675 0.4559 H 1 UNK 0.0269
33 H6 -1.5394 2.8765 -0.6547 H 1 UNK 0.0699
34 H7 -2.3936 2.1410 0.6808 H 1 UNK 0.0699
35 H8 0.0529 0.9318 -0.4657 H 1 UNK 0.0663
36 H9 -2.4845 -3.0528 0.6486 H 1 UNK 0.0655
37 H10 -0.1063 -2.9565 1.1233 H 1 UNK 0.0626
38 H11 -4.2624 -2.0441 1.3853 H 1 UNK 0.1520
39 H12 5.9885 2.1101 1.2161 H 1 UNK 0.0845
40 H13 6.5618 -0.9554 -1.4168 H 1 UNK 0.0845
@<TRIPOS>BOND
1 1 23 1
2 2 24 1
3 3 22 1
4 4 22 1
5 5 13 1
6 5 14 1
7 6 15 1
8 6 22 1
9 7 20 2
10 8 20 am
11 8 21 1
12 9 25 ar
13 9 26 ar
14 10 11 1
15 10 12 1
16 10 13 1
17 11 12 1
18 14 15 ar
19 14 16 ar
20 15 18 ar
21 16 17 ar
22 17 19 ar
23 17 20 1
24 18 19 ar
25 21 23 ar
26 21 24 ar
27 23 25 ar
28 24 26 ar
29 8 27 1
30 10 28 1
31 11 29 1
32 11 30 1
33 12 31 1
34 12 32 1
35 13 33 1
36 13 34 1
37 16 35 1
38 18 36 1
39 19 37 1
40 22 38 1
41 25 39 1
42 26 40 1
@<TRIPOS>MOLECULE
FDBD01280
27 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.5217 0.3747 -0.2628 O.2 1 UNK -0.2968
2 C 0.9690 0.2807 -0.4137 C.3 1 UNK -0.0196
3 C1 -0.2122 0.5268 0.5653 C.3 1 UNK 0.0316
4 C2 0.5981 -1.2183 -0.5902 C.3 1 UNK -0.0283
5 C3 -0.0177 -0.5488 1.6588 C.3 1 UNK -0.0401
6 C4 0.5627 -1.7425 0.8680 C.3 1 UNK -0.0484
7 C5 -0.8632 -1.1910 -1.1027 C.3 1 UNK 0.0097
8 C6 -1.3692 -0.0289 -0.2712 C.2 1 UNK 0.1400
9 C7 0.9102 1.0940 -1.7214 C.3 1 UNK -0.0587
10 C8 2.3671 0.5229 0.1910 C.3 1 UNK -0.0587
11 C9 -0.4232 1.9305 1.0788 C.3 1 UNK -0.0523
12 H 1.2409 -1.7870 -1.2292 H 1 UNK 0.0310
13 H1 -0.9503 -0.8065 2.1157 H 1 UNK 0.0275
14 H2 0.6123 -0.2268 2.4615 H 1 UNK 0.0275
15 H3 1.5459 -1.9884 1.2112 H 1 UNK 0.0268
16 H4 -0.0126 -2.6379 0.9780 H 1 UNK 0.0268
17 H5 -1.3842 -2.0999 -0.8850 H 1 UNK 0.0345
18 H6 -0.9833 -1.0928 -2.1614 H 1 UNK 0.0345
19 H7 -0.0458 0.9591 -2.1827 H 1 UNK 0.0235
20 H8 1.6778 0.7565 -2.3861 H 1 UNK 0.0235
21 H9 1.0578 2.1311 -1.5034 H 1 UNK 0.0235
22 H10 2.4593 -0.0234 1.1064 H 1 UNK 0.0235
23 H11 2.4960 1.5673 0.3844 H 1 UNK 0.0235
24 H12 3.1159 0.1928 -0.4983 H 1 UNK 0.0235
25 H13 0.4301 2.2339 1.6486 H 1 UNK 0.0239
26 H14 -1.2942 1.9559 1.6998 H 1 UNK 0.0239
27 H15 -0.5551 2.5967 0.2520 H 1 UNK 0.0239
@<TRIPOS>BOND
1 1 8 2
2 2 3 1
3 2 4 1
4 2 9 1
5 2 10 1
6 3 5 1
7 3 8 1
8 3 11 1
9 4 6 1
10 4 7 1
11 5 6 1
12 7 8 1
13 4 12 1
14 5 13 1
15 5 14 1
16 6 15 1
17 6 16 1
18 7 17 1
19 7 18 1
20 9 19 1
21 9 20 1
22 9 21 1
23 10 22 1
24 10 23 1
25 10 24 1
26 11 25 1
27 11 26 1
28 11 27 1
@<TRIPOS>MOLECULE
FDBD01281
99 101 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 2.8130 -0.5330 2.2555 S.O2 1 UNK -0.0209
2 O 3.3946 -0.7917 -0.9855 O.3 1 UNK -0.4592
3 O1 2.9680 -0.2391 3.6667 O.2 1 UNK -0.1738
4 O2 3.4521 0.3474 1.2982 O.2 1 UNK -0.1738
5 O3 2.2543 -2.7264 -1.2131 O.2 1 UNK -0.2487
6 O4 5.5590 -2.2624 -1.6391 O.2 1 UNK -0.2682
7 O5 9.4021 -0.6110 0.2516 O.2 1 UNK -0.4467
8 O6 5.6395 2.9698 0.2388 O.2 1 UNK -0.2708
9 O7 12.0662 -1.9056 -1.7419 O.2 1 UNK -0.2968
10 O8 12.1433 -0.2717 1.4092 O.3 1 UNK -0.3873
11 N 5.2323 -2.1030 0.5919 N.am 1 UNK -0.2810
12 N1 -0.2773 -2.5704 1.3085 N.4 1 UNK 0.2360
13 N2 8.1337 -1.1603 -1.5515 N.ar 1 UNK -0.2083
14 N3 7.5258 1.7534 0.0049 N.am 1 UNK -0.3083
15 C 3.3914 -2.2280 1.9803 C.3 1 UNK 0.1073
16 C1 3.8560 -2.5745 0.5424 C.3 1 UNK 0.1454
17 C2 4.6855 -2.3476 2.8102 C.3 1 UNK -0.0125
18 C3 5.7991 -1.8125 1.8923 C.3 1 UNK 0.0178
19 C4 1.0382 -0.5820 1.9371 C.3 1 UNK 0.1059
20 C5 3.0725 -2.0359 -0.6265 C.2 1 UNK 0.3300
21 C6 5.9783 -1.9663 -0.5314 C.2 1 UNK 0.2688
22 C7 0.6568 -1.5522 0.8083 C.3 1 UNK -0.0121
23 C8 2.7855 -0.3567 -2.2115 C.3 1 UNK 0.1114
24 C9 1.3965 0.2814 -1.9837 C.3 1 UNK -0.0089
25 C10 3.7521 0.6590 -2.8595 C.3 1 UNK 0.0121
26 C11 7.3885 -1.4235 -0.4735 C.ar 1 UNK 0.1637
27 C12 -0.2608 -3.7273 0.4006 C.3 1 UNK -0.0348
28 C13 -1.6321 -2.0000 1.3604 C.3 1 UNK -0.0348
29 C14 0.2847 -0.7828 -1.9501 C.3 1 UNK -0.0593
30 C15 1.3671 1.1570 -0.7164 C.3 1 UNK -0.0593
31 C16 3.0863 1.4565 -3.9977 C.3 1 UNK -0.0556
32 C17 4.3755 1.5647 -1.8369 C.2 1 UNK -0.0728
33 C18 8.1691 -1.0922 0.6322 C.ar 1 UNK 0.1245
34 C19 0.9460 -4.6280 0.7239 C.3 1 UNK -0.0245
35 C20 -2.5369 -2.8737 2.2499 C.3 1 UNK -0.0245
36 C21 9.3059 -0.6722 -1.1171 C.ar 1 UNK 0.2032
37 C22 5.5875 1.2785 -1.3545 C.2 1 UNK -0.0034
38 C23 10.4088 -0.2347 -2.0747 C.3 1 UNK 0.0824
39 C24 6.2540 2.0676 -0.3083 C.2 1 UNK 0.2368
40 C25 11.7362 -0.7411 -1.5894 C.2 1 UNK 0.1450
41 C26 12.6433 0.2454 -0.9130 C.3 1 UNK 0.0360
42 C27 12.0040 0.7317 0.4005 C.3 1 UNK 0.0805
43 C28 8.1969 2.5005 1.0520 C.3 1 UNK 0.0305
44 C29 12.6726 1.9996 0.8464 C.2 1 UNK -0.0526
45 C30 9.6745 2.2492 0.9843 C.2 1 UNK -0.0668
46 C31 12.0150 3.1057 1.2110 C.2 1 UNK -0.0522
47 C32 10.5457 3.2289 1.2374 C.2 1 UNK -0.0615
48 C33 12.8256 4.3003 1.6209 C.3 1 UNK -0.0399
49 H 11.7095 -1.0880 1.1153 H 1 UNK 0.2102
50 H1 0.0007 -2.8685 2.2435 H 1 UNK 0.2034
51 H2 7.9928 1.0280 -0.4694 H 1 UNK 0.1493
52 H3 2.5666 -2.8663 2.2192 H 1 UNK 0.0561
53 H4 3.7116 -3.6131 0.3292 H 1 UNK 0.0636
54 H5 4.8717 -3.3684 3.0714 H 1 UNK 0.0299
55 H6 4.6254 -1.8021 3.7288 H 1 UNK 0.0299
56 H7 5.9541 -0.7628 2.0300 H 1 UNK 0.0465
57 H8 6.7636 -2.2427 2.0643 H 1 UNK 0.0465
58 H9 0.7132 0.4008 1.6662 H 1 UNK 0.0553
59 H10 0.5624 -0.9282 2.8308 H 1 UNK 0.0553
60 H11 0.1920 -1.0057 0.0144 H 1 UNK 0.0830
61 H12 1.5414 -2.0358 0.4498 H 1 UNK 0.0830
62 H13 2.6197 -1.1994 -2.8497 H 1 UNK 0.0742
63 H14 1.2079 0.9234 -2.8187 H 1 UNK 0.0331
64 H15 4.5417 0.0900 -3.3042 H 1 UNK 0.0376
65 H16 -0.1872 -3.3843 -0.6103 H 1 UNK 0.0812
66 H17 -1.1634 -4.2879 0.5267 H 1 UNK 0.0812
67 H18 -2.0385 -1.9611 0.3713 H 1 UNK 0.0812
68 H19 -1.5826 -1.0132 1.7711 H 1 UNK 0.0812
69 H20 0.4467 -1.4419 -1.1229 H 1 UNK 0.0233
70 H21 0.3001 -1.3436 -2.8612 H 1 UNK 0.0233
71 H22 -0.6655 -0.3027 -1.8428 H 1 UNK 0.0233
72 H23 1.5526 0.5470 0.1429 H 1 UNK 0.0233
73 H24 0.4067 1.6197 -0.6248 H 1 UNK 0.0233
74 H25 2.1216 1.9124 -0.7872 H 1 UNK 0.0233
75 H26 2.2857 2.0446 -3.6002 H 1 UNK 0.0237
76 H27 2.7011 0.7785 -4.7304 H 1 UNK 0.0237
77 H28 3.8098 2.1001 -4.4529 H 1 UNK 0.0237
78 H29 3.8707 2.4029 -1.5090 H 1 UNK 0.0577
79 H30 7.8622 -1.1945 1.6122 H 1 UNK 0.1054
80 H31 1.8507 -4.0706 0.5988 H 1 UNK 0.0281
81 H32 0.9508 -5.4689 0.0623 H 1 UNK 0.0281
82 H33 0.8748 -4.9702 1.7352 H 1 UNK 0.0281
83 H34 -2.5896 -3.8620 1.8432 H 1 UNK 0.0281
84 H35 -3.5187 -2.4498 2.2853 H 1 UNK 0.0281
85 H36 -2.1308 -2.9162 3.2389 H 1 UNK 0.0281
86 H37 6.0835 0.4584 -1.7371 H 1 UNK 0.0666
87 H38 10.4330 0.8339 -2.1238 H 1 UNK 0.0437
88 H39 10.2119 -0.6366 -3.0466 H 1 UNK 0.0437
89 H40 12.8031 1.0820 -1.5606 H 1 UNK 0.0370
90 H41 13.5779 -0.2279 -0.6953 H 1 UNK 0.0370
91 H42 10.9633 0.9198 0.2381 H 1 UNK 0.0642
92 H43 7.8262 2.1877 2.0057 H 1 UNK 0.0506
93 H44 8.0085 3.5453 0.9186 H 1 UNK 0.0506
94 H45 13.7041 2.0190 0.8733 H 1 UNK 0.0600
95 H46 10.0214 1.3086 0.7394 H 1 UNK 0.0588
96 H47 10.1560 4.1551 1.4725 H 1 UNK 0.0618
97 H48 13.8672 4.0651 1.5525 H 1 UNK 0.0277
98 H49 12.5853 4.5654 2.6293 H 1 UNK 0.0277
99 H50 12.6023 5.1222 0.9732 H 1 UNK 0.0277
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 15 1 1
4 1 19 1
5 20 2 1
6 2 23 1
7 20 5 2
8 21 6 2
9 7 33 ar
10 36 7 ar
11 39 8 2
12 40 9 2
13 11 16 1
14 11 18 1
15 21 11 am
16 22 12 1
17 12 27 1
18 12 28 1
19 13 26 ar
20 36 13 ar
21 39 14 am
22 14 43 1
23 16 15 1
24 17 15 1
25 16 20 1
26 18 17 1
27 19 22 1
28 26 21 1
29 23 24 1
30 23 25 1
31 24 29 1
32 24 30 1
33 25 31 1
34 25 32 1
35 26 33 ar
36 27 34 1
37 28 35 1
38 32 37 2
39 38 36 1
40 37 39 1
41 38 40 1
42 40 41 1
43 41 42 1
44 42 10 1
45 42 44 1
46 43 45 1
47 44 46 2
48 45 47 2
49 46 47 1
50 46 48 1
51 10 49 1
52 12 50 1
53 14 51 1
54 15 52 1
55 16 53 1
56 17 54 1
57 17 55 1
58 18 56 1
59 18 57 1
60 19 58 1
61 19 59 1
62 22 60 1
63 22 61 1
64 23 62 1
65 24 63 1
66 25 64 1
67 27 65 1
68 27 66 1
69 28 67 1
70 28 68 1
71 29 69 1
72 29 70 1
73 29 71 1
74 30 72 1
75 30 73 1
76 30 74 1
77 31 75 1
78 31 76 1
79 31 77 1
80 32 78 1
81 33 79 1
82 34 80 1
83 34 81 1
84 34 82 1
85 35 83 1
86 35 84 1
87 35 85 1
88 37 86 1
89 38 87 1
90 38 88 1
91 41 89 1
92 41 90 1
93 42 91 1
94 43 92 1
95 43 93 1
96 44 94 1
97 45 95 1
98 47 96 1
99 48 97 1
100 48 98 1
101 48 99 1
@<TRIPOS>MOLECULE
FDBD01282
24 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.0295 -2.3285 -0.0002 O.2 1 UNK -0.2867
2 C -1.2788 -0.3897 -0.0003 C.ar 1 UNK 0.0223
3 C1 1.3050 -0.3680 0.0000 C.ar 1 UNK 0.0223
4 C2 -0.0038 -1.0889 -0.0002 C.2 1 UNK 0.1931
5 C3 -1.3098 1.0048 0.0000 C.ar 1 UNK -0.0509
6 C4 1.2983 1.0073 -0.0004 C.ar 1 UNK -0.0509
7 C5 -2.4710 -1.1137 -0.0001 C.ar 1 UNK -0.0509
8 C6 2.4635 -1.1091 0.0004 C.ar 1 UNK -0.0509
9 C7 -2.5330 1.6754 0.0003 C.ar 1 UNK -0.0611
10 C8 2.5202 1.6802 -0.0004 C.ar 1 UNK -0.0611
11 C9 -3.6942 -0.4432 0.0001 C.ar 1 UNK -0.0611
12 C10 3.6854 -0.4363 0.0005 C.ar 1 UNK -0.0611
13 C11 -3.7251 0.9513 0.0003 C.ar 1 UNK -0.0617
14 C12 3.7138 0.9583 0.0001 C.ar 1 UNK -0.0617
15 H -0.4277 1.5405 0.0000 H 1 UNK 0.0625
16 H1 0.4085 1.5301 -0.0007 H 1 UNK 0.0625
17 H2 -2.4481 -2.1454 -0.0001 H 1 UNK 0.0625
18 H3 2.4296 -2.1405 0.0006 H 1 UNK 0.0625
19 H4 -2.5559 2.7071 0.0005 H 1 UNK 0.0618
20 H5 2.5411 2.7120 -0.0008 H 1 UNK 0.0618
21 H6 -4.5763 -0.9789 0.0001 H 1 UNK 0.0618
22 H7 4.5685 -0.9704 0.0009 H 1 UNK 0.0618
23 H8 -4.6301 1.4473 0.0004 H 1 UNK 0.0618
24 H9 4.6179 1.4560 0.0002 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 4 2
2 2 4 1
3 2 5 ar
4 2 7 ar
5 3 4 1
6 3 6 ar
7 3 8 ar
8 5 9 ar
9 6 10 ar
10 7 11 ar
11 8 12 ar
12 9 13 ar
13 10 14 ar
14 11 13 ar
15 12 14 ar
16 5 15 1
17 6 16 1
18 7 17 1
19 8 18 1
20 9 19 1
21 10 20 1
22 11 21 1
23 12 22 1
24 13 23 1
25 14 24 1
@<TRIPOS>MOLECULE
FDBD01283
40 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.8816 1.2914 0.1212 O.2 1 UNK -0.2968
2 O1 -5.8518 0.0585 0.3127 O.3 1 UNK -0.5068
3 C 2.5945 0.4969 0.3628 C.3 1 UNK 0.0327
4 C1 2.0285 -0.5764 -0.5938 C.3 1 UNK -0.0069
5 C2 1.9011 1.8251 0.0551 C.3 1 UNK -0.0395
6 C3 -0.2435 0.5083 -0.5852 C.3 1 UNK 0.0058
7 C4 0.5599 -0.7643 -0.3349 C.2 1 UNK -0.0617
8 C5 3.0479 -1.7127 -0.5141 C.3 1 UNK -0.0389
9 C6 0.3699 1.7032 0.1997 C.3 1 UNK -0.0416
10 C7 4.0589 0.3974 -0.0274 C.2 1 UNK 0.1398
11 C8 4.3889 -0.9698 -0.6025 C.3 1 UNK 0.0070
12 C9 2.5026 0.1545 1.8622 C.3 1 UNK -0.0523
13 C10 -1.7373 0.3678 -0.3293 C.ar 1 UNK -0.0366
14 C11 0.0044 -1.9082 0.0883 C.2 1 UNK -0.0796
15 C12 -1.4528 -2.0644 0.3790 C.3 1 UNK -0.0088
16 C13 -2.2949 -0.8410 0.1251 C.ar 1 UNK -0.0364
17 C14 -2.5955 1.4517 -0.5894 C.ar 1 UNK -0.0543
18 C15 -3.6804 -0.9297 0.3430 C.ar 1 UNK -0.0164
19 C16 -3.9699 1.3507 -0.3718 C.ar 1 UNK -0.0199
20 C17 -4.5121 0.1610 0.0993 C.ar 1 UNK 0.1171
21 H -6.2155 -0.7445 0.6304 H 1 UNK 0.2921
22 H1 1.9589 -0.3610 -1.6396 H 1 UNK 0.0355
23 H2 2.1347 2.1164 -0.9476 H 1 UNK 0.0275
24 H3 2.2495 2.5581 0.7524 H 1 UNK 0.0275
25 H4 -0.1676 0.7068 -1.6339 H 1 UNK 0.0394
26 H5 2.9301 -2.3947 -1.3301 H 1 UNK 0.0275
27 H6 2.9504 -2.3095 0.3687 H 1 UNK 0.0275
28 H7 -0.0756 2.6070 -0.1601 H 1 UNK 0.0274
29 H8 0.1683 1.5306 1.2363 H 1 UNK 0.0274
30 H9 4.7190 -0.8910 -1.6172 H 1 UNK 0.0342
31 H10 5.1817 -1.4663 -0.0830 H 1 UNK 0.0342
32 H11 1.4824 0.2131 2.1795 H 1 UNK 0.0239
33 H12 3.0912 0.8497 2.4235 H 1 UNK 0.0239
34 H13 2.8704 -0.8371 2.0248 H 1 UNK 0.0239
35 H14 0.6178 -2.7274 0.2209 H 1 UNK 0.0575
36 H15 -1.5576 -2.3296 1.4103 H 1 UNK 0.0356
37 H16 -1.8102 -2.8146 -0.2951 H 1 UNK 0.0356
38 H17 -2.2020 2.3361 -0.9471 H 1 UNK 0.0622
39 H18 -4.0866 -1.8135 0.6877 H 1 UNK 0.0657
40 H19 -4.5834 2.1588 -0.5605 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 10 2
2 2 20 1
3 3 4 1
4 3 5 1
5 3 10 1
6 3 12 1
7 4 7 1
8 4 8 1
9 5 9 1
10 6 7 1
11 6 9 1
12 6 13 1
13 7 14 2
14 8 11 1
15 10 11 1
16 13 16 ar
17 13 17 ar
18 14 15 1
19 15 16 1
20 16 18 ar
21 17 19 ar
22 18 20 ar
23 19 20 ar
24 2 21 1
25 4 22 1
26 5 23 1
27 5 24 1
28 6 25 1
29 8 26 1
30 8 27 1
31 9 28 1
32 9 29 1
33 11 30 1
34 11 31 1
35 12 32 1
36 12 33 1
37 12 34 1
38 14 35 1
39 15 36 1
40 15 37 1
41 17 38 1
42 18 39 1
43 19 40 1
@<TRIPOS>MOLECULE
FDBD01284
70 73 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -7.7386 -0.5336 -1.3699 O.3 1 UNK -0.3875
2 O1 8.1896 -0.1153 -0.8283 O.3 1 UNK -0.3914
3 O2 4.4763 -2.0281 -1.9044 O.3 1 UNK -0.3871
4 C -0.9595 1.6211 -0.0368 C.3 1 UNK -0.0222
5 C1 -2.3718 1.1049 0.3310 C.3 1 UNK -0.0291
6 C2 -0.1306 0.8933 1.0505 C.3 1 UNK -0.0139
7 C3 -2.1489 -0.3890 0.6614 C.3 1 UNK -0.0486
8 C4 -0.6517 -0.5437 0.9867 C.3 1 UNK -0.0457
9 C5 -0.7719 3.1413 0.1425 C.3 1 UNK -0.0465
10 C6 -3.4655 1.3264 -0.7038 C.3 1 UNK -0.0223
11 C7 1.3323 1.2273 0.9388 C.2 1 UNK -0.0659
12 C8 -0.5662 1.2150 -1.4805 C.3 1 UNK -0.0587
13 C9 0.7137 3.5417 0.0900 C.3 1 UNK -0.0488
14 C10 1.6004 2.7153 1.0358 C.3 1 UNK -0.0312
15 C11 -3.6441 2.8188 -0.9926 C.3 1 UNK -0.0587
16 C12 -4.7700 0.7332 -0.2282 C.2 1 UNK -0.0824
17 C13 2.3173 0.3329 0.7781 C.2 1 UNK -0.0620
18 C14 -6.6907 -2.3108 -0.1688 C.3 1 UNK -0.0113
19 C15 -5.4278 -0.2408 -0.8754 C.2 1 UNK -0.0593
20 C16 -6.7291 -0.8275 -0.4017 C.3 1 UNK 0.0762
21 C17 -6.2050 -2.8150 1.1484 C.3 1 UNK -0.0472
22 C18 -7.6603 -2.9081 0.7944 C.3 1 UNK -0.0472
23 C19 3.7089 0.6981 0.6834 C.2 1 UNK -0.0582
24 C20 4.6960 -0.1973 0.5225 C.2 1 UNK -0.0399
25 C21 6.1353 0.2248 0.3646 C.3 1 UNK -0.0011
26 C22 4.4586 -1.6373 0.4456 C.2 1 UNK -0.0229
27 C23 6.8022 -0.4356 -0.8443 C.3 1 UNK 0.0619
28 C24 5.1526 -2.3548 -0.6894 C.3 1 UNK 0.0822
29 C25 6.6281 -1.9578 -0.8005 C.3 1 UNK 0.0037
30 C26 3.7202 -2.2995 1.3509 C.2 1 UNK -0.0928
31 H -8.5851 -0.9063 -1.0777 H 1 UNK 0.2102
32 H1 8.2994 0.8481 -0.8560 H 1 UNK 0.2098
33 H2 3.5424 -2.2801 -1.8324 H 1 UNK 0.2102
34 H3 -2.7646 1.6714 1.1494 H 1 UNK 0.0312
35 H4 -0.2506 1.2011 2.0682 H 1 UNK 0.0351
36 H5 -2.4096 -0.9969 -0.1797 H 1 UNK 0.0268
37 H6 -2.7587 -0.6995 1.4840 H 1 UNK 0.0268
38 H7 -0.5166 -1.0383 1.9259 H 1 UNK 0.0271
39 H8 -0.1338 -1.1354 0.2611 H 1 UNK 0.0271
40 H9 -1.1759 3.4312 1.0899 H 1 UNK 0.0271
41 H10 -1.2795 3.6368 -0.6586 H 1 UNK 0.0271
42 H11 -3.1715 0.8364 -1.6085 H 1 UNK 0.0343
43 H12 -0.6972 0.1601 -1.6025 H 1 UNK 0.0235
44 H13 0.4580 1.4699 -1.6562 H 1 UNK 0.0235
45 H14 -1.1880 1.7347 -2.1791 H 1 UNK 0.0235
46 H15 0.7971 4.5734 0.3613 H 1 UNK 0.0268
47 H16 1.0563 3.3578 -0.9068 H 1 UNK 0.0268
48 H17 2.6256 2.8951 0.7879 H 1 UNK 0.0310
49 H18 1.3757 3.0192 2.0368 H 1 UNK 0.0310
50 H19 -3.9385 3.3229 -0.0959 H 1 UNK 0.0235
51 H20 -4.3989 2.9497 -1.7396 H 1 UNK 0.0235
52 H21 -2.7197 3.2272 -1.3442 H 1 UNK 0.0235
53 H22 -5.1796 1.0983 0.6458 H 1 UNK 0.0573
54 H23 2.0674 -0.6667 0.7192 H 1 UNK 0.0617
55 H24 -6.4305 -2.4960 -1.1900 H 1 UNK 0.0329
56 H25 -5.0174 -0.6084 -1.7480 H 1 UNK 0.0595
57 H26 -6.9385 -0.3827 0.5487 H 1 UNK 0.0640
58 H27 -5.8794 -2.1253 1.8989 H 1 UNK 0.0269
59 H28 -5.4559 -3.5108 1.4640 H 1 UNK 0.0269
60 H29 -8.1015 -3.8609 0.5887 H 1 UNK 0.0269
61 H30 -8.5730 -2.5846 1.2496 H 1 UNK 0.0269
62 H31 3.9585 1.6977 0.7423 H 1 UNK 0.0620
63 H32 6.6737 -0.0495 1.2477 H 1 UNK 0.0338
64 H33 6.1521 1.2836 0.2113 H 1 UNK 0.0338
65 H34 6.3434 -0.0721 -1.7400 H 1 UNK 0.0597
66 H35 5.1192 -3.4076 -0.5010 H 1 UNK 0.0644
67 H36 7.1559 -2.3432 0.0467 H 1 UNK 0.0318
68 H37 7.0161 -2.3649 -1.7108 H 1 UNK 0.0318
69 H38 3.2573 -1.7840 2.1158 H 1 UNK 0.0538
70 H39 3.6156 -3.3239 1.2817 H 1 UNK 0.0538
@<TRIPOS>BOND
1 1 20 1
2 2 27 1
3 3 28 1
4 4 5 1
5 4 6 1
6 4 9 1
7 4 12 1
8 5 7 1
9 5 10 1
10 6 8 1
11 6 11 1
12 7 8 1
13 9 13 1
14 10 15 1
15 10 16 1
16 11 14 1
17 11 17 2
18 13 14 1
19 16 19 2
20 17 23 1
21 18 20 1
22 18 21 1
23 18 22 1
24 19 20 1
25 21 22 1
26 23 24 2
27 24 25 1
28 24 26 1
29 25 27 1
30 26 28 1
31 26 30 2
32 27 29 1
33 28 29 1
34 1 31 1
35 2 32 1
36 3 33 1
37 5 34 1
38 6 35 1
39 7 36 1
40 7 37 1
41 8 38 1
42 8 39 1
43 9 40 1
44 9 41 1
45 10 42 1
46 12 43 1
47 12 44 1
48 12 45 1
49 13 46 1
50 13 47 1
51 14 48 1
52 14 49 1
53 15 50 1
54 15 51 1
55 15 52 1
56 16 53 1
57 17 54 1
58 18 55 1
59 19 56 1
60 20 57 1
61 21 58 1
62 21 59 1
63 22 60 1
64 22 61 1
65 23 62 1
66 25 63 1
67 25 64 1
68 27 65 1
69 28 66 1
70 29 67 1
71 29 68 1
72 30 69 1
73 30 70 1
@<TRIPOS>MOLECULE
FDBD01285
12 11 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.0004 1.3572 -0.1242 O.3 1 UNK -0.3923
2 C 0.0000 0.0177 0.3601 C.3 1 UNK 0.0496
3 C1 -1.2599 -0.6878 -0.1179 C.3 1 UNK -0.0392
4 C2 1.2603 -0.6871 -0.1179 C.3 1 UNK -0.0392
5 H -0.8029 1.8103 0.1786 H 1 UNK 0.2098
6 H1 0.0000 0.0031 1.4300 H 1 UNK 0.0588
7 H2 -1.2849 -0.6873 -1.1876 H 1 UNK 0.0254
8 H3 -2.1204 -0.1757 0.2592 H 1 UNK 0.0254
9 H4 -1.2607 -1.6967 0.2384 H 1 UNK 0.0254
10 H5 1.2853 -0.6866 -1.1876 H 1 UNK 0.0254
11 H6 1.2617 -1.6960 0.2384 H 1 UNK 0.0254
12 H7 2.1205 -0.1745 0.2592 H 1 UNK 0.0254
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 2 4 1
4 1 5 1
5 2 6 1
6 3 7 1
7 3 8 1
8 3 9 1
9 4 10 1
10 4 11 1
11 4 12 1
@<TRIPOS>MOLECULE
FDBD01286
25 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.4292 2.3458 0.0002 O.3 1 UNK -0.5065
2 C -2.1355 0.0547 0.0000 C.3 1 UNK -0.0181
3 C1 -0.6457 -0.0413 0.0000 C.ar 1 UNK -0.0034
4 C2 -2.7641 -0.5675 1.2605 C.3 1 UNK -0.0585
5 C3 -2.7643 -0.5674 -1.2605 C.3 1 UNK -0.0585
6 C4 0.1430 1.1093 -0.0001 C.ar 1 UNK 0.1205
7 C5 -0.0435 -1.2995 0.0000 C.ar 1 UNK -0.0546
8 C6 2.1358 -0.2566 0.0000 C.ar 1 UNK -0.0470
9 C7 1.5336 1.0016 0.0000 C.ar 1 UNK -0.0170
10 C8 1.3473 -1.4072 0.0000 C.ar 1 UNK -0.0583
11 C9 3.6226 -0.3719 -0.0001 C.3 1 UNK -0.0396
12 H -1.3624 2.4302 0.0001 H 1 UNK 0.2921
13 H1 -2.3533 1.1023 -0.0000 H 1 UNK 0.0345
14 H2 -2.5580 -1.6173 1.2808 H 1 UNK 0.0235
15 H3 -3.8226 -0.4120 1.2451 H 1 UNK 0.0235
16 H4 -2.3484 -0.1055 2.1315 H 1 UNK 0.0235
17 H5 -2.5583 -1.6172 -1.2809 H 1 UNK 0.0235
18 H6 -2.3487 -0.1054 -2.1316 H 1 UNK 0.0235
19 H7 -3.8228 -0.4119 -1.2449 H 1 UNK 0.0235
20 H8 -0.6269 -2.1508 0.0000 H 1 UNK 0.0622
21 H9 2.1170 1.8529 0.0001 H 1 UNK 0.0657
22 H10 1.7928 -2.3381 0.0000 H 1 UNK 0.0620
23 H11 4.0562 0.6063 -0.0001 H 1 UNK 0.0278
24 H12 3.9391 -0.9023 -0.8738 H 1 UNK 0.0278
25 H13 3.9393 -0.9024 0.8735 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 6 1
2 2 3 1
3 2 4 1
4 2 5 1
5 3 6 ar
6 3 7 ar
7 6 9 ar
8 7 10 ar
9 8 9 ar
10 8 10 ar
11 8 11 1
12 1 12 1
13 2 13 1
14 4 14 1
15 4 15 1
16 4 16 1
17 5 17 1
18 5 18 1
19 5 19 1
20 7 20 1
21 9 21 1
22 10 22 1
23 11 23 1
24 11 24 1
25 11 25 1
@<TRIPOS>MOLECULE
FDBD01287
39 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.2524 1.4364 0.2228 O.2 1 UNK -0.2755
2 O1 7.3266 -0.0167 -1.2480 O.2 1 UNK -0.2737
3 O2 8.3998 -1.0588 1.0099 O.3 1 UNK -0.2952
4 N -3.2169 -0.6674 -0.1723 N.am 1 UNK -0.2855
5 N1 7.1866 -0.3582 1.0343 N.am 1 UNK -0.1975
6 C 1.7044 -0.2605 -0.2960 C.3 1 UNK -0.0526
7 C1 2.8927 0.6907 -0.1359 C.3 1 UNK -0.0526
8 C2 0.3741 0.4835 -0.1447 C.3 1 UNK -0.0448
9 C3 4.2232 -0.0580 -0.2561 C.3 1 UNK -0.0447
10 C4 -0.8308 -0.4488 -0.2654 C.3 1 UNK 0.0243
11 C5 5.4289 0.8618 -0.0704 C.3 1 UNK 0.0259
12 C6 -2.1709 0.2427 -0.0470 C.2 1 UNK 0.2172
13 C7 6.7464 0.1213 -0.1731 C.2 1 UNK 0.2354
14 C8 -4.6027 -0.4123 -0.0403 C.ar 1 UNK 0.0334
15 C9 -5.5206 -1.4514 -0.1936 C.ar 1 UNK -0.0405
16 C10 -5.0508 0.8778 0.2438 C.ar 1 UNK -0.0405
17 C11 -6.8865 -1.2005 -0.0632 C.ar 1 UNK -0.0600
18 C12 -6.4166 1.1287 0.3743 C.ar 1 UNK -0.0600
19 C13 -7.3345 0.0895 0.2209 C.ar 1 UNK -0.0616
20 H 8.6210 -1.3536 1.9071 H 1 UNK 0.2414
21 H1 -2.9631 -1.5965 -0.3765 H 1 UNK 0.1548
22 H2 6.6809 -0.2186 1.8674 H 1 UNK 0.1822
23 H3 1.7647 -1.0231 0.4521 H 1 UNK 0.0265
24 H4 1.7432 -0.6888 -1.2758 H 1 UNK 0.0265
25 H5 2.8399 1.1559 0.8262 H 1 UNK 0.0265
26 H6 2.8459 1.4243 -0.9134 H 1 UNK 0.0265
27 H7 0.3090 1.2301 -0.9084 H 1 UNK 0.0270
28 H8 0.3531 0.9196 0.8322 H 1 UNK 0.0270
29 H9 4.2789 -0.5057 -1.2263 H 1 UNK 0.0270
30 H10 4.2534 -0.7953 0.5187 H 1 UNK 0.0270
31 H11 -0.7299 -1.2258 0.4633 H 1 UNK 0.0358
32 H12 -0.8344 -0.8235 -1.2676 H 1 UNK 0.0358
33 H13 5.3665 1.3182 0.8954 H 1 UNK 0.0359
34 H14 5.4045 1.5909 -0.8532 H 1 UNK 0.0359
35 H15 -5.1891 -2.4059 -0.4035 H 1 UNK 0.0636
36 H16 -4.3718 1.6466 0.3574 H 1 UNK 0.0636
37 H17 -7.5656 -1.9693 -0.1769 H 1 UNK 0.0618
38 H18 -6.7481 2.0832 0.5843 H 1 UNK 0.0618
39 H19 -8.3450 0.2752 0.3176 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 12 2
2 2 13 2
3 3 5 1
4 4 12 am
5 4 14 1
6 5 13 am
7 6 7 1
8 6 8 1
9 7 9 1
10 8 10 1
11 9 11 1
12 10 12 1
13 11 13 1
14 14 15 ar
15 14 16 ar
16 15 17 ar
17 16 18 ar
18 17 19 ar
19 18 19 ar
20 3 20 1
21 4 21 1
22 5 22 1
23 6 23 1
24 6 24 1
25 7 25 1
26 7 26 1
27 8 27 1
28 8 28 1
29 9 29 1
30 9 30 1
31 10 31 1
32 10 32 1
33 11 33 1
34 11 34 1
35 15 35 1
36 16 36 1
37 17 37 1
38 18 38 1
39 19 39 1
@<TRIPOS>MOLECULE
FDBD01288
161 164 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 8.0497 1.0040 1.8888 S.3 1 UNK -0.0907
2 S1 9.3396 0.1945 3.2284 S.3 1 UNK -0.0907
3 O 2.6013 2.2122 -0.7649 O.2 1 UNK -0.2738
4 O1 3.4146 -0.1353 0.9530 O.2 1 UNK -0.2735
5 O2 -2.1728 3.5520 -0.6559 O.2 1 UNK -0.2738
6 O3 4.8188 -2.2959 1.9817 O.2 1 UNK -0.2737
7 O4 5.1735 -6.2581 -0.6292 O.2 1 UNK -0.2738
8 O5 3.3462 -1.4733 -1.9293 O.2 1 UNK -0.2760
9 O6 10.0950 -7.3013 0.0488 O.2 1 UNK -0.2738
10 O7 -2.4831 7.7831 -0.5292 O.2 1 UNK -0.2743
11 O8 12.7232 -1.1820 -0.1490 O.2 1 UNK -0.2737
12 O9 13.3697 -4.1213 -1.2153 O.2 1 UNK -0.2738
13 O10 7.1397 -11.2057 -0.1070 O.2 1 UNK -0.2760
14 O11 13.3205 1.6211 1.2496 O.2 1 UNK -0.2741
15 O12 18.4951 -7.3454 -0.1016 O.3 1 UNK -0.5068
16 O13 11.9468 5.2741 -1.4623 O.2 1 UNK -0.2741
17 O14 13.4957 7.8482 -1.1689 O.2 1 UNK -0.2699
18 N 4.2790 1.9147 1.2876 N.am 1 UNK -0.2884
19 N1 0.9971 3.2817 0.4265 N.am 1 UNK -0.3025
20 N2 5.6948 -1.2883 0.1438 N.am 1 UNK -0.3017
21 N3 -1.0878 5.2363 0.4047 N.am 1 UNK -0.3052
22 N4 6.2487 -4.4313 0.1566 N.am 1 UNK -0.3020
23 N5 4.1569 8.2071 -2.0118 N.4 1 UNK 0.2185
24 N6 8.5736 -5.7467 -0.5832 N.am 1 UNK -0.3025
25 N7 11.6272 -4.6888 0.1113 N.am 1 UNK -0.3022
26 N8 12.6887 -2.5037 1.6923 N.am 1 UNK -0.3021
27 N9 11.2507 0.7742 0.9030 N.am 1 UNK -0.3019
28 N10 2.2515 -3.1925 -0.9647 N.am 1 UNK -0.3293
29 N11 -3.8617 6.0739 -1.0433 N.am 1 UNK -0.3280
30 N12 8.7776 -9.9383 0.7838 N.am 1 UNK -0.3293
31 N13 13.0865 3.4973 -0.6357 N.am 1 UNK -0.3054
32 N14 14.8640 6.1031 -0.6957 N.am 1 UNK -0.3023
33 N15 16.1813 8.8803 0.0685 N.4 1 UNK 0.2251
34 C 2.9789 2.4935 1.5573 C.3 1 UNK 0.1023
35 C1 3.3587 3.8950 2.0743 C.3 1 UNK -0.0243
36 C2 4.8480 4.1268 1.7360 C.3 1 UNK -0.0350
37 C3 5.4464 2.7694 1.3188 C.3 1 UNK 0.0156
38 C4 2.1773 2.6456 0.2950 C.2 1 UNK 0.2342
39 C5 4.3898 0.5962 1.0155 C.2 1 UNK 0.2373
40 C6 5.7623 0.0193 0.7777 C.3 1 UNK 0.1094
41 C7 0.1800 3.5199 -0.7506 C.3 1 UNK 0.0994
42 C8 6.5740 -0.0345 2.0864 C.3 1 UNK 0.0309
43 C9 0.8956 4.4702 -1.7337 C.3 1 UNK -0.0258
44 C10 1.5261 5.6571 -0.9798 C.3 1 UNK -0.0461
45 C11 -1.1359 4.1068 -0.3292 C.2 1 UNK 0.2337
46 C12 5.1856 -2.3407 0.8185 C.2 1 UNK 0.2344
47 C13 5.0433 -3.6289 0.0612 C.3 1 UNK 0.1076
48 C14 2.4617 6.4295 -1.9268 C.3 1 UNK -0.0126
49 C15 4.6344 -3.3798 -1.4052 C.3 1 UNK 0.0506
50 C16 3.1915 7.5297 -1.1346 C.3 1 UNK -0.0354
51 C17 7.4588 -6.5230 -0.0723 C.3 1 UNK 0.0999
52 C18 -2.3297 5.8573 0.8269 C.3 1 UNK 0.0879
53 C19 6.1892 -5.7280 -0.2065 C.2 1 UNK 0.2340
54 C20 10.2272 -1.0359 2.2309 C.3 1 UNK 0.0309
55 C21 7.3555 -7.8775 -0.8026 C.3 1 UNK -0.0177
56 C22 3.3531 -2.5981 -1.4569 C.2 1 UNK 0.2127
57 C23 11.5309 -0.3839 1.7343 C.3 1 UNK 0.1091
58 C24 10.9460 -5.3661 -0.9776 C.3 1 UNK 0.1034
59 C25 9.8280 -6.2224 -0.4556 C.2 1 UNK 0.2343
60 C26 13.5166 -3.5254 1.0752 C.3 1 UNK 0.1034
61 C27 -2.8978 6.6572 -0.3089 C.2 1 UNK 0.2277
62 C28 6.6788 -8.9040 0.1242 C.3 1 UNK 0.0259
63 C29 12.3686 -1.3924 1.0000 C.2 1 UNK 0.2348
64 C30 10.5109 -4.4322 -2.1279 C.3 1 UNK -0.0007
65 C31 12.8338 -4.1363 -0.1183 C.2 1 UNK 0.2343
66 C32 14.9228 -2.9783 0.7552 C.3 1 UNK -0.0007
67 C33 10.0337 -3.0738 -1.6185 C.ar 1 UNK -0.0451
68 C34 7.5529 -10.1171 0.2566 C.2 1 UNK 0.2106
69 C35 15.8803 -4.1422 0.5268 C.ar 1 UNK -0.0449
70 C36 12.2159 1.6984 0.7348 C.2 1 UNK 0.2308
71 C37 8.9955 -2.9828 -0.6871 C.ar 1 UNK -0.0585
72 C38 10.6405 -1.9098 -2.0968 C.ar 1 UNK -0.0585
73 C39 11.8739 2.8698 -0.1407 C.3 1 UNK 0.0882
74 C40 16.3091 -4.9152 1.6085 C.ar 1 UNK -0.0551
75 C41 16.3274 -4.4348 -0.7643 C.ar 1 UNK -0.0551
76 C42 8.5398 -1.7321 -0.2648 C.ar 1 UNK -0.0615
77 C43 10.1857 -0.6577 -1.6755 C.ar 1 UNK -0.0615
78 C44 17.1804 -5.9870 1.3983 C.ar 1 UNK -0.0199
79 C45 17.1985 -5.5069 -0.9744 C.ar 1 UNK -0.0199
80 C46 9.1262 -0.5687 -0.7691 C.ar 1 UNK -0.0617
81 C47 17.6258 -6.2814 0.1068 C.ar 1 UNK 0.1169
82 C48 12.9970 4.6833 -1.2673 C.2 1 UNK 0.2306
83 C49 14.2870 5.2835 -1.7461 C.3 1 UNK 0.0883
84 C50 14.3909 7.3503 -0.5052 C.2 1 UNK 0.2585
85 C51 15.0245 8.1449 0.5989 C.3 1 UNK 0.0425
86 H 18.7818 -7.8650 0.6235 H 1 UNK 0.2921
87 H1 0.6911 3.5825 1.3126 H 1 UNK 0.1495
88 H2 6.0207 -1.4057 -0.7778 H 1 UNK 0.1495
89 H3 -0.2219 5.6347 0.6510 H 1 UNK 0.1492
90 H4 7.0912 -4.0373 0.4794 H 1 UNK 0.1495
91 H5 4.6402 8.9359 -1.4868 H 1 UNK 0.1994
92 H6 3.6640 8.6262 -2.8003 H 1 UNK 0.1994
93 H7 4.8364 7.5293 -2.3571 H 1 UNK 0.1994
94 H8 8.4145 -4.8788 -1.0199 H 1 UNK 0.1495
95 H9 11.2137 -4.6343 1.0031 H 1 UNK 0.1495
96 H10 12.3624 -2.6226 2.6135 H 1 UNK 0.1495
97 H11 10.3725 0.8813 0.4711 H 1 UNK 0.1495
98 H12 1.3889 -2.7182 -0.9775 H 1 UNK 0.1449
99 H13 2.3078 -4.1018 -0.5917 H 1 UNK 0.1449
100 H14 -4.2657 6.5583 -1.7992 H 1 UNK 0.1450
101 H15 -4.1633 5.1625 -0.8250 H 1 UNK 0.1450
102 H16 9.3849 -10.7059 0.8895 H 1 UNK 0.1449
103 H17 9.0665 -9.0398 1.0639 H 1 UNK 0.1449
104 H18 13.9608 3.0622 -0.5114 H 1 UNK 0.1492
105 H19 15.5903 5.7527 -0.1309 H 1 UNK 0.1494
106 H20 16.6132 9.4210 0.8179 H 1 UNK 0.1999
107 H21 15.8731 9.5109 -0.6716 H 1 UNK 0.1999
108 H22 16.8604 8.2194 -0.3088 H 1 UNK 0.1999
109 H23 2.3881 1.9025 2.2255 H 1 UNK 0.0597
110 H24 3.2123 3.9459 3.1330 H 1 UNK 0.0288
111 H25 2.7472 4.6441 1.6163 H 1 UNK 0.0288
112 H26 5.3629 4.5044 2.5946 H 1 UNK 0.0281
113 H27 4.9476 4.8409 0.9454 H 1 UNK 0.0281
114 H28 5.9088 2.8293 0.3557 H 1 UNK 0.0465
115 H29 6.2158 2.4202 1.9753 H 1 UNK 0.0465
116 H30 6.2719 0.6725 0.1006 H 1 UNK 0.0603
117 H31 0.0147 2.5892 -1.2520 H 1 UNK 0.0594
118 H32 5.9790 0.3335 2.8960 H 1 UNK 0.0407
119 H33 6.8603 -1.0431 2.3001 H 1 UNK 0.0407
120 H34 0.1859 4.8415 -2.4432 H 1 UNK 0.0288
121 H35 1.6710 3.9285 -2.2340 H 1 UNK 0.0288
122 H36 2.0866 5.2917 -0.1448 H 1 UNK 0.0268
123 H37 0.7526 6.3099 -0.6328 H 1 UNK 0.0268
124 H38 4.2526 -4.1878 0.5166 H 1 UNK 0.0599
125 H39 1.8872 6.8754 -2.7117 H 1 UNK 0.0317
126 H40 3.1783 5.7571 -2.3501 H 1 UNK 0.0317
127 H41 4.4963 -4.3191 -1.8987 H 1 UNK 0.0381
128 H42 5.4054 -2.8220 -1.8943 H 1 UNK 0.0381
129 H43 2.4787 8.2408 -0.7724 H 1 UNK 0.0813
130 H44 3.7087 7.0900 -0.3075 H 1 UNK 0.0813
131 H45 7.6209 -6.7329 0.9643 H 1 UNK 0.0595
132 H46 -2.1412 6.5029 1.6591 H 1 UNK 0.0558
133 H47 -3.0282 5.0999 1.1155 H 1 UNK 0.0558
134 H48 9.6261 -1.3305 1.3961 H 1 UNK 0.0407
135 H49 10.4423 -1.9067 2.8143 H 1 UNK 0.0407
136 H50 8.3357 -8.2203 -1.0606 H 1 UNK 0.0292
137 H51 6.7749 -7.7612 -1.6938 H 1 UNK 0.0292
138 H52 12.0851 -0.0419 2.5833 H 1 UNK 0.0603
139 H53 11.6658 -6.0136 -1.4332 H 1 UNK 0.0598
140 H54 13.6533 -4.3208 1.7777 H 1 UNK 0.0598
141 H55 5.7344 -9.1893 -0.2900 H 1 UNK 0.0359
142 H56 6.5297 -8.4668 1.0894 H 1 UNK 0.0359
143 H57 9.7125 -4.8981 -2.6668 H 1 UNK 0.0336
144 H58 11.3608 -4.2673 -2.7567 H 1 UNK 0.0336
145 H59 15.2704 -2.3861 1.5757 H 1 UNK 0.0336
146 H60 14.8785 -2.3742 -0.1268 H 1 UNK 0.0336
147 H61 8.5648 -3.8417 -0.3107 H 1 UNK 0.0620
148 H62 11.4263 -1.9750 -2.7627 H 1 UNK 0.0620
149 H63 11.2871 2.5322 -0.9693 H 1 UNK 0.0558
150 H64 11.3203 3.5839 0.4324 H 1 UNK 0.0558
151 H65 15.9825 -4.6947 2.5623 H 1 UNK 0.0621
152 H66 16.0145 -3.8596 -1.5620 H 1 UNK 0.0621
153 H67 7.7701 -1.6673 0.4196 H 1 UNK 0.0618
154 H68 10.6322 0.2010 -2.0337 H 1 UNK 0.0618
155 H69 17.4949 -6.5609 2.1963 H 1 UNK 0.0654
156 H70 17.5261 -5.7265 -1.9281 H 1 UNK 0.0654
157 H71 8.7770 0.3559 -0.4723 H 1 UNK 0.0618
158 H72 14.9701 4.5008 -2.0025 H 1 UNK 0.0558
159 H73 14.0979 5.8909 -2.6064 H 1 UNK 0.0558
160 H74 14.3117 8.8379 0.9946 H 1 UNK 0.0911
161 H75 15.3467 7.4837 1.3760 H 1 UNK 0.0911
@<TRIPOS>BOND
1 2 1 1
2 1 42 1
3 54 2 1
4 38 3 2
5 39 4 2
6 45 5 2
7 46 6 2
8 53 7 2
9 56 8 2
10 59 9 2
11 61 10 2
12 63 11 2
13 65 12 2
14 68 13 2
15 70 14 2
16 81 15 1
17 82 16 2
18 84 17 2
19 18 34 1
20 18 37 1
21 39 18 am
22 38 19 am
23 40 20 1
24 20 46 am
25 45 21 am
26 21 52 1
27 47 22 1
28 22 53 am
29 50 23 1
30 24 51 1
31 59 24 am
32 25 58 1
33 65 25 am
34 26 60 1
35 63 26 am
36 70 27 am
37 56 28 am
38 61 29 am
39 68 30 am
40 31 73 1
41 82 31 am
42 32 83 1
43 84 32 am
44 85 33 1
45 34 35 1
46 34 38 1
47 36 35 1
48 37 36 1
49 40 39 1
50 42 40 1
51 19 41 1
52 41 43 1
53 41 45 1
54 43 44 1
55 44 48 1
56 46 47 1
57 47 49 1
58 48 50 1
59 49 56 1
60 51 53 1
61 51 55 1
62 52 61 1
63 57 54 1
64 55 62 1
65 27 57 1
66 57 63 1
67 58 59 1
68 58 64 1
69 60 65 1
70 60 66 1
71 62 68 1
72 64 67 1
73 66 69 1
74 67 71 ar
75 67 72 ar
76 69 74 ar
77 69 75 ar
78 73 70 1
79 71 76 ar
80 72 77 ar
81 74 78 ar
82 75 79 ar
83 76 80 ar
84 77 80 ar
85 78 81 ar
86 79 81 ar
87 83 82 1
88 84 85 1
89 15 86 1
90 19 87 1
91 20 88 1
92 21 89 1
93 22 90 1
94 23 91 1
95 23 92 1
96 23 93 1
97 24 94 1
98 25 95 1
99 26 96 1
100 27 97 1
101 28 98 1
102 28 99 1
103 29 100 1
104 29 101 1
105 30 102 1
106 30 103 1
107 31 104 1
108 32 105 1
109 33 106 1
110 33 107 1
111 33 108 1
112 34 109 1
113 35 110 1
114 35 111 1
115 36 112 1
116 36 113 1
117 37 114 1
118 37 115 1
119 40 116 1
120 41 117 1
121 42 118 1
122 42 119 1
123 43 120 1
124 43 121 1
125 44 122 1
126 44 123 1
127 47 124 1
128 48 125 1
129 48 126 1
130 49 127 1
131 49 128 1
132 50 129 1
133 50 130 1
134 51 131 1
135 52 132 1
136 52 133 1
137 54 134 1
138 54 135 1
139 55 136 1
140 55 137 1
141 57 138 1
142 58 139 1
143 60 140 1
144 62 141 1
145 62 142 1
146 64 143 1
147 64 144 1
148 66 145 1
149 66 146 1
150 71 147 1
151 72 148 1
152 73 149 1
153 73 150 1
154 74 151 1
155 75 152 1
156 76 153 1
157 77 154 1
158 78 155 1
159 79 156 1
160 80 157 1
161 83 158 1
162 83 159 1
163 85 160 1
164 85 161 1
@<TRIPOS>MOLECULE
FDBD01289
68 71 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.3172 -1.7887 -1.2959 O.3 1 UNK -0.3912
2 O1 2.3039 2.1741 -1.3901 O.3 1 UNK -0.3915
3 O2 5.8836 -1.1584 -2.1766 O.3 1 UNK -0.3918
4 O3 -7.4066 -1.1438 0.8067 O.co2 1 UNK -0.5498
5 O4 -6.4428 0.9117 0.8549 O.co2 1 UNK -0.5498
6 C -1.0854 -0.0179 0.2356 C.3 1 UNK 0.0001
7 C1 -0.0922 1.0482 -0.2834 C.3 1 UNK -0.0276
8 C2 1.2311 1.0707 0.4977 C.3 1 UNK -0.0081
9 C3 1.9101 -0.3361 0.3863 C.3 1 UNK -0.0276
10 C4 3.2789 -0.3863 1.1699 C.3 1 UNK -0.0257
11 C5 -2.2842 0.2970 -0.6975 C.3 1 UNK -0.0304
12 C6 -0.4494 -1.4136 0.0749 C.3 1 UNK 0.0614
13 C7 0.9318 -1.4897 0.7596 C.3 1 UNK -0.0226
14 C8 4.2177 0.7504 0.6441 C.3 1 UNK -0.0307
15 C9 -0.9284 2.3261 -0.3354 C.3 1 UNK -0.0490
16 C10 2.1669 2.2013 0.0274 C.3 1 UNK 0.0589
17 C11 -2.3379 1.8420 -0.7197 C.3 1 UNK -0.0491
18 C12 3.5445 2.1370 0.6925 C.3 1 UNK -0.0232
19 C13 4.0116 -1.7515 1.0102 C.3 1 UNK -0.0448
20 C14 -1.4807 0.1791 1.7249 C.3 1 UNK -0.0567
21 C15 -3.6169 -0.3370 -0.3254 C.3 1 UNK -0.0401
22 C16 4.7888 0.4569 -0.7594 C.3 1 UNK -0.0234
23 C17 3.0600 -0.2018 2.6957 C.3 1 UNK -0.0590
24 C18 4.5359 -2.0152 -0.3946 C.3 1 UNK -0.0263
25 C19 5.4764 -0.9026 -0.8366 C.3 1 UNK 0.0555
26 C20 -4.7112 0.1046 -1.3187 C.3 1 UNK -0.0451
27 C21 -3.4750 -1.8617 -0.2674 C.3 1 UNK -0.0621
28 C22 -6.0735 -0.5432 -1.0630 C.3 1 UNK -0.0130
29 C23 -6.6395 -0.1517 0.2835 C.2 1 UNK 0.0418
30 H -1.1839 -1.7418 -1.7290 H 1 UNK 0.2098
31 H1 1.4260 2.2153 -1.8006 H 1 UNK 0.2098
32 H2 6.4842 -0.4562 -2.4717 H 1 UNK 0.2098
33 H3 0.3031 0.8535 -1.2585 H 1 UNK 0.0310
34 H4 1.0222 1.2792 1.5262 H 1 UNK 0.0331
35 H5 2.1574 -0.4967 -0.6423 H 1 UNK 0.0310
36 H6 -2.1249 -0.1425 -1.6600 H 1 UNK 0.0310
37 H7 -1.1158 -2.1007 0.5530 H 1 UNK 0.0599
38 H8 0.7801 -1.4680 1.8186 H 1 UNK 0.0293
39 H9 1.3884 -2.3948 0.4172 H 1 UNK 0.0293
40 H10 5.0476 0.7719 1.3192 H 1 UNK 0.0308
41 H11 -0.5450 3.0004 -1.0725 H 1 UNK 0.0268
42 H12 -0.9179 2.8599 0.5919 H 1 UNK 0.0268
43 H13 1.7152 3.1247 0.3244 H 1 UNK 0.0596
44 H14 -3.0580 2.1983 -0.0130 H 1 UNK 0.0268
45 H15 -2.6270 2.2083 -1.6826 H 1 UNK 0.0268
46 H16 4.1862 2.8367 0.1990 H 1 UNK 0.0293
47 H17 3.3922 2.3638 1.7270 H 1 UNK 0.0293
48 H18 3.3261 -2.5325 1.2651 H 1 UNK 0.0271
49 H19 4.8635 -1.7218 1.6569 H 1 UNK 0.0271
50 H20 -1.9239 1.1447 1.8515 H 1 UNK 0.0236
51 H21 -0.6074 0.1042 2.3386 H 1 UNK 0.0236
52 H22 -2.1830 -0.5760 2.0104 H 1 UNK 0.0236
53 H23 -3.9128 -0.0030 0.6471 H 1 UNK 0.0301
54 H24 5.5011 1.2164 -1.0059 H 1 UNK 0.0293
55 H25 3.9703 0.4473 -1.4485 H 1 UNK 0.0293
56 H26 2.5568 0.7254 2.8743 H 1 UNK 0.0235
57 H27 4.0070 -0.1953 3.1937 H 1 UNK 0.0235
58 H28 2.4653 -1.0084 3.0708 H 1 UNK 0.0235
59 H29 3.7104 -2.0675 -1.0734 H 1 UNK 0.0290
60 H30 5.0744 -2.9398 -0.3925 H 1 UNK 0.0290
61 H31 6.3252 -0.8817 -0.1854 H 1 UNK 0.0593
62 H32 -4.3943 -0.1547 -2.3073 H 1 UNK 0.0271
63 H33 -4.8389 1.1596 -1.1937 H 1 UNK 0.0271
64 H34 -3.1790 -2.2291 -1.2277 H 1 UNK 0.0233
65 H35 -4.4130 -2.2970 0.0074 H 1 UNK 0.0233
66 H36 -2.7339 -2.1236 0.4586 H 1 UNK 0.0233
67 H37 -5.9624 -1.6069 -1.0957 H 1 UNK 0.0325
68 H38 -6.7499 -0.2029 -1.8190 H 1 UNK 0.0325
@<TRIPOS>BOND
1 1 12 1
2 2 16 1
3 3 25 1
4 4 29 ar
5 5 29 ar
6 6 7 1
7 6 11 1
8 6 12 1
9 6 20 1
10 7 8 1
11 7 15 1
12 8 9 1
13 8 16 1
14 9 10 1
15 9 13 1
16 10 14 1
17 10 19 1
18 10 23 1
19 11 17 1
20 11 21 1
21 12 13 1
22 14 18 1
23 14 22 1
24 15 17 1
25 16 18 1
26 19 24 1
27 21 26 1
28 21 27 1
29 22 25 1
30 24 25 1
31 26 28 1
32 28 29 1
33 1 30 1
34 2 31 1
35 3 32 1
36 7 33 1
37 8 34 1
38 9 35 1
39 11 36 1
40 12 37 1
41 13 38 1
42 13 39 1
43 14 40 1
44 15 41 1
45 15 42 1
46 16 43 1
47 17 44 1
48 17 45 1
49 18 46 1
50 18 47 1
51 19 48 1
52 19 49 1
53 20 50 1
54 20 51 1
55 20 52 1
56 21 53 1
57 22 54 1
58 22 55 1
59 23 56 1
60 23 57 1
61 23 58 1
62 24 59 1
63 24 60 1
64 25 61 1
65 26 62 1
66 26 63 1
67 27 64 1
68 27 65 1
69 27 66 1
70 28 67 1
71 28 68 1
@<TRIPOS>MOLECULE
FDBD01290
15 15 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.3940 1.1116 -0.0088 O.2 1 UNK -0.2704
2 N 1.7614 -1.2284 -0.0034 N.ar 1 UNK -0.2625
3 N1 -2.4052 -1.1814 0.0027 N.am 1 UNK -0.3253
4 C -0.2969 0.0397 0.0024 C.ar 1 UNK 0.0545
5 C1 0.4261 1.2273 0.0039 C.ar 1 UNK -0.0467
6 C2 0.4117 -1.1510 -0.0013 C.ar 1 UNK 0.0396
7 C3 1.8161 1.1886 0.0018 C.ar 1 UNK -0.0429
8 C4 -1.7494 0.0472 0.0045 C.2 1 UNK 0.2430
9 C5 2.4302 -0.0535 -0.0018 C.ar 1 UNK 0.0276
10 H -3.3892 -1.2142 0.0040 H 1 UNK 0.1453
11 H1 -1.8848 -2.0171 0.0001 H 1 UNK 0.1453
12 H2 -0.0669 2.1339 0.0066 H 1 UNK 0.0626
13 H3 -0.1239 -2.0332 -0.0025 H 1 UNK 0.0837
14 H4 2.3728 2.0576 0.0029 H 1 UNK 0.0633
15 H5 3.4618 -0.0836 -0.0034 H 1 UNK 0.0829
@<TRIPOS>BOND
1 1 8 2
2 2 6 ar
3 2 9 ar
4 3 8 am
5 4 5 ar
6 4 6 ar
7 4 8 1
8 5 7 ar
9 7 9 ar
10 3 10 1
11 3 11 1
12 5 12 1
13 6 13 1
14 7 14 1
15 9 15 1
@<TRIPOS>MOLECULE
FDBD01291
84 87 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.2813 1.9280 -1.3486 O.3 1 UNK -0.3915
2 O1 2.5983 -3.0258 0.2260 O.3 1 UNK -0.4570
3 O2 -6.2671 1.4292 -1.7484 O.3 1 UNK -0.3915
4 O3 5.0934 -0.9052 -1.5051 O.co2 1 UNK -0.5450
5 O4 5.0105 -1.4881 0.6869 O.co2 1 UNK -0.5450
6 O5 1.8775 -4.9816 -0.7702 O.2 1 UNK -0.2511
7 C -1.7251 -0.9013 -0.1012 C.3 1 UNK -0.0203
8 C1 -2.0082 0.5248 0.5269 C.3 1 UNK -0.0034
9 C2 -0.1844 -1.2595 0.1400 C.3 1 UNK -0.0160
10 C3 -3.5590 0.9120 0.6851 C.3 1 UNK -0.0232
11 C4 -4.5174 -0.1860 0.1094 C.3 1 UNK -0.0303
12 C5 0.7026 -0.1379 -0.4719 C.3 1 UNK -0.0075
13 C6 -2.6500 -1.8998 0.6475 C.3 1 UNK -0.0465
14 C7 -1.0342 1.6265 0.0201 C.3 1 UNK 0.0596
15 C8 -4.1522 -1.6063 0.5624 C.3 1 UNK -0.0489
16 C9 0.4488 1.2196 0.1811 C.3 1 UNK -0.0194
17 C10 0.3663 -2.5016 -0.6167 C.3 1 UNK -0.0052
18 C11 -3.9357 2.2585 0.0093 C.3 1 UNK -0.0447
19 C12 -6.0263 0.1565 0.3092 C.3 1 UNK -0.0145
20 C13 -2.0549 -0.9485 -1.6238 C.3 1 UNK -0.0587
21 C14 2.0670 -0.7763 -0.4835 C.2 1 UNK -0.0210
22 C15 1.8893 -2.2601 -0.7359 C.3 1 UNK 0.1255
23 C16 0.1368 -1.4868 1.6579 C.3 1 UNK -0.0584
24 C17 -3.7931 1.0713 2.2220 C.3 1 UNK -0.0589
25 C18 -5.4169 2.6342 0.1504 C.3 1 UNK -0.0261
26 C19 -6.3547 1.5261 -0.3253 C.3 1 UNK 0.0581
27 C20 -6.9526 -0.9239 -0.2697 C.3 1 UNK -0.0598
28 C21 3.2355 -0.1711 -0.2411 C.2 1 UNK -0.0218
29 C22 3.3158 1.2913 0.1374 C.3 1 UNK -0.0225
30 C23 4.5171 -0.9281 -0.2815 C.2 1 UNK 0.0678
31 C24 2.5072 -4.3845 0.0924 C.2 1 UNK 0.3045
32 C25 4.7410 1.7702 0.4452 C.3 1 UNK -0.0305
33 C26 3.3013 -5.0587 1.1699 C.3 1 UNK 0.0333
34 C27 4.7832 3.2029 0.9018 C.2 1 UNK -0.0850
35 C28 5.0188 4.3020 0.1605 C.2 1 UNK -0.0796
36 C29 5.0377 5.6636 0.8031 C.3 1 UNK -0.0440
37 C30 5.2651 4.3144 -1.3217 C.3 1 UNK -0.0440
38 H -2.2100 2.1847 -1.4606 H 1 UNK 0.2098
39 H1 -6.8593 0.7277 -2.0618 H 1 UNK 0.2098
40 H2 -1.7423 0.4438 1.5602 H 1 UNK 0.0336
41 H3 -4.3599 -0.1791 -0.9489 H 1 UNK 0.0310
42 H4 0.4942 0.1776 -1.4729 H 1 UNK 0.0353
43 H5 -2.3719 -1.8941 1.6807 H 1 UNK 0.0271
44 H6 -2.5097 -2.8448 0.1656 H 1 UNK 0.0271
45 H7 -1.2153 2.4904 0.6249 H 1 UNK 0.0596
46 H8 -4.5852 -2.2963 -0.1313 H 1 UNK 0.0268
47 H9 -4.5305 -1.7061 1.5583 H 1 UNK 0.0268
48 H10 1.0691 1.9564 -0.2849 H 1 UNK 0.0296
49 H11 0.6787 1.1515 1.2239 H 1 UNK 0.0296
50 H12 -0.0787 -2.5780 -1.5868 H 1 UNK 0.0310
51 H13 0.1446 -3.4139 -0.1034 H 1 UNK 0.0310
52 H14 -3.7041 2.1883 -1.0330 H 1 UNK 0.0271
53 H15 -3.3738 3.0220 0.5055 H 1 UNK 0.0271
54 H16 -6.2010 0.1981 1.3640 H 1 UNK 0.0326
55 H17 -1.4217 -0.2630 -2.1473 H 1 UNK 0.0235
56 H18 -3.0784 -0.6758 -1.7757 H 1 UNK 0.0235
57 H19 -1.8911 -1.9391 -1.9937 H 1 UNK 0.0235
58 H20 2.2708 -2.5540 -1.6914 H 1 UNK 0.0782
59 H21 -0.2234 -0.6554 2.2271 H 1 UNK 0.0235
60 H22 1.1949 -1.5771 1.7889 H 1 UNK 0.0235
61 H23 -0.3419 -2.3830 1.9934 H 1 UNK 0.0235
62 H24 -3.5416 0.1570 2.7177 H 1 UNK 0.0235
63 H25 -4.8214 1.3045 2.4039 H 1 UNK 0.0235
64 H26 -3.1765 1.8615 2.5967 H 1 UNK 0.0235
65 H27 -5.6038 3.5133 -0.4302 H 1 UNK 0.0290
66 H28 -5.6110 2.7975 1.1899 H 1 UNK 0.0290
67 H29 -7.3475 1.7822 -0.0193 H 1 UNK 0.0596
68 H30 -6.8034 -0.9925 -1.3270 H 1 UNK 0.0233
69 H31 -7.9713 -0.6651 -0.0693 H 1 UNK 0.0233
70 H32 -6.7282 -1.8666 0.1840 H 1 UNK 0.0233
71 H33 2.7111 1.4494 1.0059 H 1 UNK 0.0317
72 H34 2.9721 1.8526 -0.7063 H 1 UNK 0.0317
73 H35 5.3334 1.6752 -0.4407 H 1 UNK 0.0311
74 H36 5.1218 1.1648 1.2410 H 1 UNK 0.0311
75 H37 3.7556 -4.3182 1.7945 H 1 UNK 0.0342
76 H38 4.0620 -5.6659 0.7254 H 1 UNK 0.0342
77 H39 2.6532 -5.6734 1.7590 H 1 UNK 0.0342
78 H40 4.6104 3.3631 1.9065 H 1 UNK 0.0572
79 H41 4.8550 5.5652 1.8528 H 1 UNK 0.0274
80 H42 4.2773 6.2755 0.3646 H 1 UNK 0.0274
81 H43 5.9942 6.1177 0.6486 H 1 UNK 0.0274
82 H44 5.2350 3.3127 -1.6966 H 1 UNK 0.0274
83 H45 6.2263 4.7407 -1.5200 H 1 UNK 0.0274
84 H46 4.5094 4.8986 -1.8040 H 1 UNK 0.0274
@<TRIPOS>BOND
1 1 14 1
2 2 22 1
3 2 31 1
4 3 26 1
5 4 30 ar
6 5 30 ar
7 6 31 2
8 7 8 1
9 7 9 1
10 7 13 1
11 7 20 1
12 8 10 1
13 8 14 1
14 9 12 1
15 9 17 1
16 9 23 1
17 10 11 1
18 10 18 1
19 10 24 1
20 11 15 1
21 11 19 1
22 12 16 1
23 12 21 1
24 13 15 1
25 14 16 1
26 17 22 1
27 18 25 1
28 19 26 1
29 19 27 1
30 21 22 1
31 21 28 2
32 25 26 1
33 28 29 1
34 28 30 1
35 29 32 1
36 31 33 1
37 32 34 1
38 34 35 2
39 35 36 1
40 35 37 1
41 1 38 1
42 3 39 1
43 8 40 1
44 11 41 1
45 12 42 1
46 13 43 1
47 13 44 1
48 14 45 1
49 15 46 1
50 15 47 1
51 16 48 1
52 16 49 1
53 17 50 1
54 17 51 1
55 18 52 1
56 18 53 1
57 19 54 1
58 20 55 1
59 20 56 1
60 20 57 1
61 22 58 1
62 23 59 1
63 23 60 1
64 23 61 1
65 24 62 1
66 24 63 1
67 24 64 1
68 25 65 1
69 25 66 1
70 26 67 1
71 27 68 1
72 27 69 1
73 27 70 1
74 29 71 1
75 29 72 1
76 32 73 1
77 32 74 1
78 33 75 1
79 33 76 1
80 33 77 1
81 34 78 1
82 36 79 1
83 36 80 1
84 36 81 1
85 37 82 1
86 37 83 1
87 37 84 1
@<TRIPOS>MOLECULE
FDBD01292
37 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.5560 -2.7272 -0.5890 O.3 1 UNK -0.3918
2 O1 1.5638 -0.6733 1.8161 O.co2 1 UNK -0.5442
3 O2 2.3929 -2.1309 0.2884 O.co2 1 UNK -0.5442
4 N -1.1193 2.4711 0.3975 N.4 1 UNK 0.2296
5 N1 4.0305 -0.1434 -0.6597 N.4 1 UNK 0.2249
6 C 0.4783 1.2250 -0.5092 C.3 1 UNK 0.0126
7 C1 1.7746 0.8030 -1.0764 C.3 1 UNK 0.0038
8 C2 -0.6781 0.4128 -0.3414 C.3 1 UNK 0.0122
9 C3 2.7750 0.2539 -0.0269 C.3 1 UNK 0.0164
10 C4 -1.6657 1.2187 0.2292 C.3 1 UNK -0.0192
11 C5 0.1759 2.4848 -0.0459 C.3 1 UNK -0.0299
12 C6 -0.9803 -0.9348 -0.6210 C.3 1 UNK -0.0185
13 C7 -2.9454 0.7424 0.5355 C.3 1 UNK -0.0071
14 C8 -2.2563 -1.4249 -0.3202 C.3 1 UNK 0.0559
15 C9 -3.2221 -0.5975 0.2492 C.3 1 UNK -0.0218
16 C10 2.2321 -0.9798 0.6738 C.2 1 UNK 0.0894
17 H -1.7826 -3.1629 -0.9801 H 1 UNK 0.2098
18 H1 -1.1393 2.7173 1.3871 H 1 UNK 0.2016
19 H2 -1.6626 3.1465 -0.1402 H 1 UNK 0.2016
20 H3 4.4346 0.6572 -1.1455 H 1 UNK 0.2001
21 H4 3.8520 -0.8924 -1.3287 H 1 UNK 0.2001
22 H5 4.6814 -0.4724 0.0533 H 1 UNK 0.2001
23 H6 1.3977 0.8735 -0.9288 H 1 UNK 0.0359
24 H7 2.2219 1.6475 -1.5576 H 1 UNK 0.0328
25 H8 1.5687 0.0022 -1.7555 H 1 UNK 0.0328
26 H9 -0.1897 -0.4449 -0.7546 H 1 UNK 0.0361
27 H10 2.9303 1.0452 0.6764 H 1 UNK 0.0915
28 H11 -2.6731 1.2597 0.5876 H 1 UNK 0.0853
29 H12 0.8326 2.7436 0.7582 H 1 UNK 0.0817
30 H13 0.2948 3.2071 -0.8263 H 1 UNK 0.0817
31 H14 -0.2795 -1.5320 -0.0759 H 1 UNK 0.0295
32 H15 -0.9314 -0.9904 -1.6884 H 1 UNK 0.0295
33 H16 -3.6477 1.3380 -0.0094 H 1 UNK 0.0321
34 H17 -3.0141 0.8127 1.6010 H 1 UNK 0.0321
35 H18 -2.1411 -0.4072 -0.0103 H 1 UNK 0.0593
36 H19 -4.0568 -0.5992 -0.4202 H 1 UNK 0.0292
37 H20 -3.3522 -1.0235 1.2221 H 1 UNK 0.0292
@<TRIPOS>BOND
1 1 14 1
2 2 16 ar
3 3 16 ar
4 4 10 1
5 4 11 1
6 5 9 1
7 6 7 1
8 6 8 1
9 6 11 1
10 7 9 1
11 8 10 1
12 8 12 1
13 9 16 1
14 10 13 1
15 12 14 1
16 13 15 1
17 14 15 1
18 1 17 1
19 4 18 1
20 4 19 1
21 5 20 1
22 5 21 1
23 5 22 1
24 6 23 1
25 7 24 1
26 7 25 1
27 8 26 1
28 9 27 1
29 10 28 1
30 11 29 1
31 11 30 1
32 12 31 1
33 12 32 1
34 13 33 1
35 13 34 1
36 14 35 1
37 15 36 1
38 15 37 1
@<TRIPOS>MOLECULE
FDBD01293
26 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.4880 -0.6322 0.0086 O.3 1 UNK -0.4594
2 O1 2.7234 1.3199 -0.0030 O.2 1 UNK -0.2512
3 N -2.1928 -0.0171 -0.0025 N.4 1 UNK 0.2393
4 C -0.9044 -0.8267 0.0274 C.3 1 UNK 0.0042
5 C1 -2.2148 0.8556 -1.2492 C.3 1 UNK -0.0417
6 C2 -3.3853 -0.9624 -0.0238 C.3 1 UNK -0.0417
7 C3 -2.2666 0.8650 1.2355 C.3 1 UNK -0.0417
8 C4 0.2808 0.1183 0.0172 C.3 1 UNK 0.1320
9 C5 2.6437 0.0989 -0.0012 C.2 1 UNK 0.3041
10 C6 3.8280 -0.8193 -0.0089 C.3 1 UNK 0.0332
11 H -0.8619 -1.4628 -0.8319 H 1 UNK 0.0849
12 H1 -0.8778 -1.4258 0.9135 H 1 UNK 0.0849
13 H2 -2.1629 0.2355 -2.1196 H 1 UNK 0.0778
14 H3 -1.3763 1.5201 -1.2342 H 1 UNK 0.0778
15 H4 -3.1206 1.4247 -1.2702 H 1 UNK 0.0778
16 H5 -3.3333 -1.5825 -0.8942 H 1 UNK 0.0778
17 H6 -4.2912 -0.3934 -0.0448 H 1 UNK 0.0778
18 H7 -3.3698 -1.5759 0.8527 H 1 UNK 0.0778
19 H8 -1.4281 1.5296 1.2504 H 1 UNK 0.0778
20 H9 -2.2511 0.2515 2.1120 H 1 UNK 0.0778
21 H10 -3.1725 1.4341 1.2145 H 1 UNK 0.0778
22 H11 0.2379 0.7341 -0.8568 H 1 UNK 0.0752
23 H12 0.2516 0.7350 0.8911 H 1 UNK 0.0752
24 H13 3.4918 -1.8351 -0.0054 H 1 UNK 0.0342
25 H14 4.4253 -0.6383 0.8602 H 1 UNK 0.0342
26 H15 4.4126 -0.6401 -0.8870 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 8 1
2 1 9 1
3 2 9 2
4 3 4 1
5 3 5 1
6 3 6 1
7 3 7 1
8 4 8 1
9 9 10 1
10 4 11 1
11 4 12 1
12 5 13 1
13 5 14 1
14 5 15 1
15 6 16 1
16 6 17 1
17 6 18 1
18 7 19 1
19 7 20 1
20 7 21 1
21 8 22 1
22 8 23 1
23 10 24 1
24 10 25 1
25 10 26 1
@<TRIPOS>MOLECULE
FDBD01294
86 91 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -7.9905 0.6470 1.9946 C.3 1 UNK -0.0394
2 C1 -6.9055 -0.1841 1.3166 C.ar 1 UNK -0.0451
3 C2 -7.0627 -1.5688 1.2179 C.ar 1 UNK -0.0267
4 C3 -6.0803 -2.3423 0.5953 C.ar 1 UNK 0.1362
5 C4 -4.9353 -1.7368 0.0652 C.ar 1 UNK 0.2353
6 C5 -4.7795 -0.3516 0.1728 C.ar 1 UNK 0.0151
7 C6 -5.7599 0.4252 0.7951 C.ar 1 UNK -0.0412
8 C7 -5.5659 1.9350 0.8974 C.3 1 UNK -0.0392
9 N -3.9970 -2.4957 -0.5428 N.ar 1 UNK -0.1699
10 C8 -2.7863 -1.8622 -1.1242 C.3 1 UNK 0.1813
11 C9 -1.5631 -2.1348 -0.2276 C.3 1 UNK 0.1424
12 O -1.8606 -1.7087 1.1054 O.3 1 UNK -0.3828
13 C10 -0.3435 -1.3647 -0.7755 C.3 1 UNK 0.1149
14 O1 -0.1566 -1.6928 -2.1561 O.3 1 UNK -0.3864
15 C11 0.9362 -1.7257 0.0072 C.3 1 UNK 0.1073
16 O2 0.8059 -1.3481 1.3808 O.3 1 UNK -0.3868
17 C12 2.1325 -0.9703 -0.6007 C.3 1 UNK 0.0833
18 O3 3.3501 -1.4099 0.0063 O.3 1 UNK -0.3246
19 P 4.7109 -0.6793 -0.4102 P.3 1 UNK 0.2182
20 O4 4.9024 -0.8089 -1.9934 O.3 1 UNK -0.4371
21 O5 4.6107 0.7610 -0.0411 O.2 1 UNK -0.5170
22 O6 5.9415 -1.3684 0.3511 O.3 1 UNK -0.2703
23 P1 7.3379 -0.6489 0.0323 P.3 1 UNK 0.2182
24 O7 7.6231 -0.6564 -1.5424 O.3 1 UNK -0.4371
25 O8 7.3143 0.7567 0.5267 O.2 1 UNK -0.5170
26 O9 8.5191 -1.4378 0.7678 O.3 1 UNK -0.3246
27 C13 9.8522 -0.9260 0.6917 C.3 1 UNK 0.0838
28 C14 10.8271 -1.9313 1.3326 C.3 1 UNK 0.1176
29 O10 12.1517 -1.4036 1.3942 O.3 1 UNK -0.3093
30 C15 13.0123 -2.5141 1.6611 C.3 1 UNK 0.2980
31 C16 12.3999 -3.6951 0.8816 C.3 1 UNK 0.1728
32 O11 12.2885 -4.8207 1.7548 O.3 1 UNK -0.3803
33 C17 10.9950 -3.2059 0.4834 C.3 1 UNK 0.1184
34 O12 11.0195 -2.8715 -0.9079 O.3 1 UNK -0.3862
35 N1 14.3017 -2.2519 1.2295 N.ar 1 UNK -0.1333
36 C18 15.4068 -2.3964 1.9912 C.ar 1 UNK 0.2499
37 N2 16.4548 -2.0672 1.2041 N.ar 1 UNK -0.2989
38 C19 16.0101 -1.7265 -0.0184 C.ar 1 UNK 0.1769
39 C20 14.6301 -1.8429 -0.0076 C.ar 1 UNK 0.3369
40 N3 13.8931 -1.5670 -1.0991 N.ar 1 UNK -0.1731
41 C21 14.5398 -1.1669 -2.2167 C.ar 1 UNK 0.1247
42 N4 15.8884 -1.0440 -2.2591 N.ar 1 UNK -0.2186
43 C22 16.6583 -1.3150 -1.1814 C.ar 1 UNK 0.1499
44 N5 18.0021 -1.1940 -1.2233 N.pl3 1 UNK -0.3412
45 C23 -4.1486 -3.8353 -0.6218 C.ar 1 UNK 0.3187
46 N6 -3.2085 -4.6041 -1.2090 N.ar 1 UNK -0.2525
47 C24 -3.3582 -5.9427 -1.2837 C.ar 1 UNK 0.3315
48 O13 -2.4844 -6.6210 -1.8134 O.2 1 UNK -0.2465
49 N7 -4.4572 -6.5443 -0.7827 N.ar 1 UNK -0.2730
50 C25 -5.4271 -5.8219 -0.1866 C.ar 1 UNK 0.2863
51 O14 -6.4213 -6.3866 0.2668 O.2 1 UNK -0.2651
52 C26 -5.2926 -4.4356 -0.0886 C.ar 1 UNK 0.2194
53 N8 -6.2365 -3.6780 0.5050 N.ar 1 UNK -0.2283
54 H -8.7791 0.0033 2.3243 H 1 UNK 0.0278
55 H1 -8.3799 1.3608 1.2990 H 1 UNK 0.0278
56 H2 -7.5734 1.1598 2.8360 H 1 UNK 0.0278
57 H3 -7.9057 -2.0207 1.6055 H 1 UNK 0.0644
58 H4 -3.9344 0.1002 -0.2101 H 1 UNK 0.0687
59 H5 -6.4054 2.3693 1.3990 H 1 UNK 0.0278
60 H6 -5.4828 2.3513 -0.0848 H 1 UNK 0.0278
61 H7 -4.6735 2.1433 1.4498 H 1 UNK 0.0278
62 H8 -2.9412 -0.8062 -1.1999 H 1 UNK 0.1059
63 H9 -2.6074 -2.2746 -2.0952 H 1 UNK 0.1059
64 H10 -1.3362 -3.1805 -0.2219 H 1 UNK 0.0684
65 H11 -2.0668 -0.7609 1.1034 H 1 UNK 0.2102
66 H12 -0.5282 -0.3166 -0.6642 H 1 UNK 0.0648
67 H13 0.0097 -2.6445 -2.2426 H 1 UNK 0.2100
68 H14 1.0898 -2.7828 -0.0550 H 1 UNK 0.0643
69 H15 0.6665 -0.3901 1.4409 H 1 UNK 0.2100
70 H16 2.0114 0.0793 -0.4316 H 1 UNK 0.0591
71 H17 2.1738 -1.1670 -1.6517 H 1 UNK 0.0591
72 H18 9.9065 0.0060 1.2145 H 1 UNK 0.0591
73 H19 10.1182 -0.7765 -0.3339 H 1 UNK 0.0591
74 H20 10.4062 -2.1347 2.2951 H 1 UNK 0.0648
75 H21 13.0831 -2.7227 2.7082 H 1 UNK 0.1445
76 H22 12.9852 -3.9871 0.0348 H 1 UNK 0.0716
77 H23 11.7603 -4.5768 2.5309 H 1 UNK 0.2103
78 H24 10.2104 -3.9167 0.6387 H 1 UNK 0.0649
79 H25 11.7250 -2.2266 -1.0731 H 1 UNK 0.2100
80 H26 15.4439 -2.6980 2.9775 H 1 UNK 0.1600
81 H27 17.3990 -2.0755 1.4829 H 1 UNK 0.1712
82 H28 13.9901 -0.9487 -3.0624 H 1 UNK 0.1050
83 H29 18.5398 -1.3976 -0.4242 H 1 UNK 0.1438
84 H30 18.4444 -0.9021 -2.0530 H 1 UNK 0.1438
85 H31 -2.4032 -4.1831 -1.5877 H 1 UNK 0.1761
86 H32 -4.5519 -7.5217 -0.8532 H 1 UNK 0.1735
@<TRIPOS>BOND
1 1 2 1
2 2 3 ar
3 2 7 ar
4 3 4 ar
5 4 5 ar
6 4 53 ar
7 5 6 ar
8 5 9 ar
9 6 7 ar
10 7 8 1
11 9 10 1
12 9 45 ar
13 10 11 1
14 11 12 1
15 11 13 1
16 13 14 1
17 13 15 1
18 15 16 1
19 15 17 1
20 17 18 1
21 18 19 1
22 19 20 1
23 19 21 2
24 19 22 1
25 22 23 1
26 23 24 1
27 23 25 2
28 23 26 1
29 26 27 1
30 27 28 1
31 28 29 1
32 28 33 1
33 29 30 1
34 30 31 1
35 30 35 1
36 31 32 1
37 31 33 1
38 33 34 1
39 35 36 ar
40 35 39 ar
41 36 37 ar
42 37 38 ar
43 38 39 ar
44 38 43 ar
45 39 40 ar
46 40 41 ar
47 41 42 ar
48 42 43 ar
49 43 44 1
50 45 46 ar
51 45 52 ar
52 46 47 ar
53 47 48 2
54 47 49 ar
55 49 50 ar
56 50 51 2
57 50 52 ar
58 52 53 ar
59 1 54 1
60 1 55 1
61 1 56 1
62 3 57 1
63 6 58 1
64 8 59 1
65 8 60 1
66 8 61 1
67 10 62 1
68 10 63 1
69 11 64 1
70 12 65 1
71 13 66 1
72 14 67 1
73 15 68 1
74 16 69 1
75 17 70 1
76 17 71 1
77 27 72 1
78 27 73 1
79 28 74 1
80 30 75 1
81 31 76 1
82 32 77 1
83 33 78 1
84 34 79 1
85 36 80 1
86 37 81 1
87 41 82 1
88 44 83 1
89 44 84 1
90 46 85 1
91 49 86 1
@<TRIPOS>MOLECULE
FDBD01295
7 6 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6906 -1.1195 0.0000 O.co2 1 UNK -0.5501
2 O1 -0.6023 1.1668 0.0000 O.co2 1 UNK -0.5501
3 C 1.4054 -0.0498 0.0000 C.3 1 UNK -0.0252
4 C1 -0.1125 0.0025 0.0001 C.2 1 UNK 0.0387
5 H 1.7271 -1.0703 0.0001 H 1 UNK 0.0289
6 H1 1.7793 0.4421 0.8736 H 1 UNK 0.0289
7 H2 1.7792 0.4419 -0.8737 H 1 UNK 0.0289
@<TRIPOS>BOND
1 1 4 ar
2 2 4 ar
3 3 4 1
4 3 5 1
5 3 6 1
6 3 7 1
@<TRIPOS>MOLECULE
FDBD01296
13 13 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.9677 2.2935 0.0042 O.2 1 UNK -0.1758
2 O1 2.6190 0.0401 1.2096 O.co2 1 UNK -0.5387
3 O2 -1.9011 -2.2992 0.0032 O.2 1 UNK -0.1730
4 O3 2.8235 0.0523 -1.0682 O.co2 1 UNK -0.5387
5 N 0.0421 1.1642 -0.0246 N.am 1 UNK -0.1080
6 N1 -1.9551 -0.0173 0.0031 N.am 1 UNK -0.0334
7 N2 0.1070 -1.2025 -0.0262 N.am 1 UNK 0.0950
8 C 0.6855 -0.0477 -0.0341 C.2 1 UNK 0.3467
9 C1 -1.3420 1.2345 -0.0052 C.2 1 UNK 0.5798
10 C2 -1.2751 -1.2386 -0.0065 C.2 1 UNK 0.6227
11 C3 2.1638 0.0208 -0.0553 C.2 1 UNK 0.1569
12 H 0.5706 1.9948 -0.0317 H 1 UNK 0.3078
13 H1 -2.9392 -0.0432 0.0167 H 1 UNK 0.4587
@<TRIPOS>BOND
1 1 9 2
2 2 11 ar
3 3 10 2
4 4 11 ar
5 5 8 1
6 5 9 am
7 6 9 am
8 6 10 am
9 7 8 2
10 7 10 1
11 8 11 1
12 5 12 1
13 6 13 1
@<TRIPOS>MOLECULE
FDBD01297
13 13 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.3622 0.0001 -0.0004 O.3 1 UNK -0.5068
2 C -1.0011 0.0000 0.0003 C.ar 1 UNK 0.1169
3 C1 -0.3037 1.2080 0.0002 C.ar 1 UNK -0.0202
4 C2 -0.3038 -1.2079 0.0001 C.ar 1 UNK -0.0202
5 C3 1.0912 1.2080 -0.0001 C.ar 1 UNK -0.0583
6 C4 1.0911 -1.2080 0.0000 C.ar 1 UNK -0.0583
7 C5 1.7886 0.0000 -0.0002 C.ar 1 UNK -0.0615
8 H -2.8306 0.8116 -0.0003 H 1 UNK 0.2921
9 H1 -0.8197 2.1017 0.0003 H 1 UNK 0.0654
10 H2 -0.8199 -2.1016 0.0000 H 1 UNK 0.0654
11 H3 1.6072 2.1017 -0.0002 H 1 UNK 0.0619
12 H4 1.6071 -2.1018 0.0001 H 1 UNK 0.0619
13 H5 2.8206 -0.0000 -0.0004 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 2 1
2 2 3 ar
3 2 4 ar
4 3 5 ar
5 4 6 ar
6 5 7 ar
7 6 7 ar
8 1 8 1
9 3 9 1
10 4 10 1
11 5 11 1
12 6 12 1
13 7 13 1
@<TRIPOS>MOLECULE
FDBD01299
69 71 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.9794 1.3751 1.0523 O.3 1 UNK -0.3347
2 O1 0.9351 -0.1349 -0.4053 O.3 1 UNK -0.3399
3 O2 -1.7785 -0.0435 -0.6025 O.3 1 UNK -0.3351
4 O3 3.5393 1.0432 -0.4129 O.3 1 UNK -0.3835
5 O4 2.5256 -1.1663 0.9818 O.3 1 UNK -0.3405
6 O5 -4.9718 -1.1819 1.7430 O.3 1 UNK -0.3834
7 O6 0.5963 -3.4874 0.8700 O.3 1 UNK -0.3841
8 O7 -5.0228 -1.7028 -1.0846 O.3 1 UNK -0.3862
9 O8 2.4116 -2.2606 -1.9900 O.3 1 UNK -0.3864
10 O9 4.7508 -2.4142 2.1189 O.3 1 UNK -0.3924
11 N -1.0617 4.2047 0.3966 N.4 1 UNK 0.2228
12 N1 3.5980 3.8638 -1.1114 N.4 1 UNK 0.2228
13 N2 -3.5181 1.2648 2.4180 N.4 1 UNK 0.2263
14 N3 -1.4433 -0.7156 -3.2968 N.4 1 UNK 0.2204
15 C -0.0689 1.9738 0.1261 C.3 1 UNK 0.1330
16 C1 1.2221 1.1515 0.1527 C.3 1 UNK 0.1242
17 C2 0.1784 3.4342 0.5283 C.3 1 UNK 0.0104
18 C3 2.3494 1.7976 -0.6579 C.3 1 UNK 0.1264
19 C4 2.5790 3.2585 -0.2487 C.3 1 UNK 0.0100
20 C5 1.2802 4.0681 -0.3276 C.3 1 UNK 0.0381
21 C6 -2.1470 0.9100 0.3957 C.3 1 UNK 0.2061
22 C7 1.1591 -1.1692 0.5458 C.3 1 UNK 0.1884
23 C8 -3.0686 0.2674 1.4409 C.3 1 UNK 0.0568
24 C9 -4.2844 -0.3882 0.7744 C.3 1 UNK 0.1305
25 C10 0.9260 -2.5178 -0.1165 C.3 1 UNK 0.1341
26 C11 -3.8509 -1.2899 -0.3862 C.3 1 UNK 0.1176
27 C12 -2.9022 -0.5434 -1.3284 C.3 1 UNK 0.1296
28 C13 2.2869 -2.8472 -0.6958 C.3 1 UNK 0.1141
29 C14 3.2641 -2.1727 0.2642 C.3 1 UNK 0.1131
30 C15 -2.3591 -1.4452 -2.4327 C.3 1 UNK -0.0058
31 C16 3.8546 -3.1318 1.2884 C.3 1 UNK 0.0730
32 H 3.3954 0.1194 -0.6712 H 1 UNK 0.2102
33 H1 -5.2507 -0.6197 2.4826 H 1 UNK 0.2102
34 H2 -0.2743 -3.2832 1.2458 H 1 UNK 0.2101
35 H3 -5.6131 -2.1735 -0.4756 H 1 UNK 0.2100
36 H4 1.7910 -2.6888 -2.6002 H 1 UNK 0.2100
37 H5 5.1340 -3.0155 2.7765 H 1 UNK 0.2095
38 H6 -1.7900 3.7772 0.9686 H 1 UNK 0.1998
39 H7 -1.3561 4.2108 -0.5800 H 1 UNK 0.1998
40 H8 -0.9019 5.1623 0.7095 H 1 UNK 0.1998
41 H9 4.4590 3.3199 -1.0538 H 1 UNK 0.1998
42 H10 3.7786 4.8198 -0.8051 H 1 UNK 0.1998
43 H11 3.2655 3.8728 -2.0756 H 1 UNK 0.1998
44 H12 -2.7070 1.6984 2.8589 H 1 UNK 0.2000
45 H13 -4.0895 0.8098 3.1300 H 1 UNK 0.2000
46 H14 -4.0705 1.9797 1.9445 H 1 UNK 0.2000
47 H15 -1.0944 -1.3383 -4.0254 H 1 UNK 0.1995
48 H16 -0.6602 -0.3662 -2.7445 H 1 UNK 0.1995
49 H17 -1.9334 0.0692 -3.7262 H 1 UNK 0.1995
50 H18 -0.4635 1.9784 -0.8685 H 1 UNK 0.0681
51 H19 1.5555 1.0862 1.1673 H 1 UNK 0.0653
52 H20 0.5012 3.4479 1.5484 H 1 UNK 0.0878
53 H21 2.0861 1.7947 -1.6950 H 1 UNK 0.0677
54 H22 2.9171 3.2707 0.7664 H 1 UNK 0.0878
55 H23 1.4665 5.0616 0.0233 H 1 UNK 0.0377
56 H24 0.9517 4.0827 -1.3458 H 1 UNK 0.0377
57 H25 -2.6603 1.7194 -0.0800 H 1 UNK 0.0970
58 H26 0.4973 -1.0063 1.3706 H 1 UNK 0.0938
59 H27 -2.5067 -0.4892 1.9476 H 1 UNK 0.0927
60 H28 -4.9227 0.3812 0.3930 H 1 UNK 0.0679
61 H29 0.1353 -2.5060 -0.8373 H 1 UNK 0.0671
62 H30 -3.3247 -2.1419 -0.0093 H 1 UNK 0.0649
63 H31 -3.4724 0.2504 -1.7640 H 1 UNK 0.0678
64 H32 2.4546 -3.8990 -0.7977 H 1 UNK 0.0648
65 H33 4.0752 -1.7774 -0.3109 H 1 UNK 0.0647
66 H34 -1.8403 -2.2689 -1.9886 H 1 UNK 0.0840
67 H35 -3.1803 -1.7946 -3.0230 H 1 UNK 0.0840
68 H36 3.0702 -3.5513 1.8830 H 1 UNK 0.0584
69 H37 4.3740 -3.9233 0.7897 H 1 UNK 0.0584
@<TRIPOS>BOND
1 1 15 1
2 1 21 1
3 2 16 1
4 2 22 1
5 3 21 1
6 3 27 1
7 4 18 1
8 5 22 1
9 5 29 1
10 6 24 1
11 7 25 1
12 8 26 1
13 9 28 1
14 10 31 1
15 11 17 1
16 12 19 1
17 13 23 1
18 14 30 1
19 15 16 1
20 15 17 1
21 16 18 1
22 17 20 1
23 18 19 1
24 19 20 1
25 21 23 1
26 22 25 1
27 23 24 1
28 24 26 1
29 25 28 1
30 26 27 1
31 27 30 1
32 28 29 1
33 29 31 1
34 4 32 1
35 6 33 1
36 7 34 1
37 8 35 1
38 9 36 1
39 10 37 1
40 11 38 1
41 11 39 1
42 11 40 1
43 12 41 1
44 12 42 1
45 12 43 1
46 13 44 1
47 13 45 1
48 13 46 1
49 14 47 1
50 14 48 1
51 14 49 1
52 15 50 1
53 16 51 1
54 17 52 1
55 18 53 1
56 19 54 1
57 20 55 1
58 20 56 1
59 21 57 1
60 22 58 1
61 23 59 1
62 24 60 1
63 25 61 1
64 26 62 1
65 27 63 1
66 28 64 1
67 29 65 1
68 30 66 1
69 30 67 1
70 31 68 1
71 31 69 1
@<TRIPOS>MOLECULE
FDBD01300
67 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.1436 -1.8775 -0.9691 O.3 1 UNK -0.3912
2 O1 5.8351 -1.3786 -2.1474 O.3 1 UNK -0.3918
3 O2 -7.3063 -0.9715 0.9957 O.co2 1 UNK -0.5498
4 O3 -6.3646 1.0617 0.6271 O.co2 1 UNK -0.5498
5 C -0.9963 0.0839 0.2091 C.3 1 UNK 0.0000
6 C1 -0.0138 1.0334 -0.5170 C.3 1 UNK -0.0299
7 C2 1.3080 1.2189 0.2392 C.3 1 UNK -0.0342
8 C3 1.9962 -0.1746 0.4080 C.3 1 UNK -0.0299
9 C4 3.3876 -0.0593 1.1393 C.3 1 UNK -0.0259
10 C5 -2.1965 0.1908 -0.7690 C.3 1 UNK -0.0304
11 C6 -0.3382 -1.3063 0.3251 C.3 1 UNK 0.0614
12 C7 1.0302 -1.2205 1.0354 C.3 1 UNK -0.0227
13 C8 4.2908 0.9710 0.3806 C.3 1 UNK -0.0330
14 C9 -0.8618 2.2653 -0.8262 C.3 1 UNK -0.0491
15 C10 2.2279 2.2114 -0.4841 C.3 1 UNK -0.0494
16 C11 -2.2660 1.6989 -1.1034 C.3 1 UNK -0.0491
17 C12 3.5928 2.3273 0.1874 C.3 1 UNK -0.0494
18 C13 4.1406 -1.4203 1.2042 C.3 1 UNK -0.0448
19 C14 -1.3987 0.5715 1.6272 C.3 1 UNK -0.0567
20 C15 -3.5231 -0.3694 -0.2764 C.3 1 UNK -0.0401
21 C16 4.7968 0.4347 -0.9755 C.3 1 UNK -0.0235
22 C17 3.2080 0.4013 2.6094 C.3 1 UNK -0.0590
23 C18 4.6068 -1.9361 -0.1512 C.3 1 UNK -0.0263
24 C19 5.4974 -0.9132 -0.8449 C.3 1 UNK 0.0555
25 C20 -4.6199 -0.1495 -1.3384 C.3 1 UNK -0.0451
26 C21 -3.3650 -1.8491 0.0889 C.3 1 UNK -0.0621
27 C22 -5.9757 -0.7470 -0.9568 C.3 1 UNK -0.0130
28 C23 -6.5488 -0.0974 0.2827 C.2 1 UNK 0.0418
29 H -0.9963 -1.9376 -1.4275 H 1 UNK 0.2098
30 H1 6.4021 -0.7258 -2.5871 H 1 UNK 0.2098
31 H2 0.3834 0.6540 -1.4353 H 1 UNK 0.0310
32 H3 1.1070 1.6314 1.2058 H 1 UNK 0.0306
33 H4 2.2252 -0.5501 -0.5674 H 1 UNK 0.0310
34 H5 -2.0307 -0.4324 -1.6229 H 1 UNK 0.0310
35 H6 -0.9968 -1.9218 0.9016 H 1 UNK 0.0599
36 H7 0.8636 -0.9554 2.0586 H 1 UNK 0.0293
37 H8 1.4965 -2.1780 0.9324 H 1 UNK 0.0293
38 H9 5.1427 1.1203 1.0106 H 1 UNK 0.0307
39 H10 -0.4841 2.7799 -1.6849 H 1 UNK 0.0268
40 H11 -0.8577 2.9763 -0.0266 H 1 UNK 0.0268
41 H12 1.7619 3.1746 -0.4859 H 1 UNK 0.0268
42 H13 2.3814 1.8510 -1.4798 H 1 UNK 0.0268
43 H14 -2.9906 2.1834 -0.4828 H 1 UNK 0.0268
44 H15 -2.5576 1.8598 -2.1202 H 1 UNK 0.0268
45 H16 4.2184 2.9482 -0.4192 H 1 UNK 0.0268
46 H17 3.4339 2.7442 1.1600 H 1 UNK 0.0268
47 H18 3.4839 -2.1480 1.6333 H 1 UNK 0.0271
48 H19 5.0194 -1.2599 1.7932 H 1 UNK 0.0271
49 H20 -1.8564 1.5360 1.5562 H 1 UNK 0.0236
50 H21 -0.5262 0.6352 2.2434 H 1 UNK 0.0236
51 H22 -2.0908 -0.1207 2.0594 H 1 UNK 0.0236
52 H23 -3.8247 0.1510 0.6085 H 1 UNK 0.0301
53 H24 5.4861 1.1413 -1.3884 H 1 UNK 0.0293
54 H25 3.9458 0.2990 -1.6097 H 1 UNK 0.0293
55 H26 2.6926 1.3388 2.6290 H 1 UNK 0.0235
56 H27 4.1682 0.5126 3.0681 H 1 UNK 0.0235
57 H28 2.6393 -0.3297 3.1452 H 1 UNK 0.0235
58 H29 3.7522 -2.1301 -0.7651 H 1 UNK 0.0290
59 H30 5.1699 -2.8333 -0.0004 H 1 UNK 0.0290
60 H31 6.3780 -0.7885 -0.2500 H 1 UNK 0.0593
61 H32 -4.2982 -0.5998 -2.2542 H 1 UNK 0.0271
62 H33 -4.7590 0.9075 -1.4293 H 1 UNK 0.0271
63 H34 -3.0629 -2.4000 -0.7772 H 1 UNK 0.0233
64 H35 -4.2989 -2.2301 0.4460 H 1 UNK 0.0233
65 H36 -2.6228 -1.9505 0.8530 H 1 UNK 0.0233
66 H37 -5.8532 -1.7940 -0.7736 H 1 UNK 0.0325
67 H38 -6.6541 -0.5741 -1.7660 H 1 UNK 0.0325
@<TRIPOS>BOND
1 1 11 1
2 2 24 1
3 3 28 ar
4 4 28 ar
5 5 6 1
6 5 10 1
7 5 11 1
8 5 19 1
9 6 7 1
10 6 14 1
11 7 8 1
12 7 15 1
13 8 9 1
14 8 12 1
15 9 13 1
16 9 18 1
17 9 22 1
18 10 16 1
19 10 20 1
20 11 12 1
21 13 17 1
22 13 21 1
23 14 16 1
24 15 17 1
25 18 23 1
26 20 25 1
27 20 26 1
28 21 24 1
29 23 24 1
30 25 27 1
31 27 28 1
32 1 29 1
33 2 30 1
34 6 31 1
35 7 32 1
36 8 33 1
37 10 34 1
38 11 35 1
39 12 36 1
40 12 37 1
41 13 38 1
42 14 39 1
43 14 40 1
44 15 41 1
45 15 42 1
46 16 43 1
47 16 44 1
48 17 45 1
49 17 46 1
50 18 47 1
51 18 48 1
52 19 49 1
53 19 50 1
54 19 51 1
55 20 52 1
56 21 53 1
57 21 54 1
58 22 55 1
59 22 56 1
60 22 57 1
61 23 58 1
62 23 59 1
63 24 60 1
64 25 61 1
65 25 62 1
66 26 63 1
67 26 64 1
68 26 65 1
69 27 66 1
70 27 67 1
@<TRIPOS>MOLECULE
FDBD01301
20 19 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.0280 -2.1555 0.0907 O.3 1 UNK -0.3890
2 O1 2.4391 0.3839 0.0634 O.3 1 UNK -0.3890
3 O2 -2.4461 0.3527 0.0680 O.3 1 UNK -0.3890
4 N -0.0167 1.3581 -1.0446 N.4 1 UNK 0.2279
5 C -0.0027 0.2759 -0.0470 C.3 1 UNK 0.0569
6 C1 0.0035 -1.0600 -0.8172 C.3 1 UNK 0.0939
7 C2 1.2498 0.4289 0.8430 C.3 1 UNK 0.0939
8 C3 -1.2550 0.4160 0.8439 C.3 1 UNK 0.0939
9 H 0.0316 -2.9880 -0.4071 H 1 UNK 0.2097
10 H1 3.2101 0.4819 0.6438 H 1 UNK 0.2097
11 H2 -3.2165 0.4430 0.6504 H 1 UNK 0.2097
12 H3 0.8059 1.2799 -1.6427 H 1 UNK 0.2002
13 H4 -0.0061 2.2599 -0.5681 H 1 UNK 0.2002
14 H5 -0.8595 1.2844 -1.6143 H 1 UNK 0.2002
15 H6 -0.8772 -1.1226 -1.4217 H 1 UNK 0.0618
16 H7 0.8766 -1.1009 -1.4344 H 1 UNK 0.0618
17 H8 1.2025 1.3673 1.3549 H 1 UNK 0.0618
18 H9 1.2708 -0.3800 1.5431 H 1 UNK 0.0618
19 H10 -1.2633 -0.3771 1.5621 H 1 UNK 0.0618
20 H11 -1.2188 1.3667 1.3335 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 1
2 2 7 1
3 3 8 1
4 4 5 1
5 5 6 1
6 5 7 1
7 5 8 1
8 1 9 1
9 2 10 1
10 3 11 1
11 4 12 1
12 4 13 1
13 4 14 1
14 6 15 1
15 6 16 1
16 7 17 1
17 7 18 1
18 8 19 1
19 8 20 1
@<TRIPOS>MOLECULE
FDBD01302
14 14 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.3067 -1.1843 0.0008 O.co2 1 UNK -0.5446
2 O1 2.4571 1.0837 -0.0005 O.co2 1 UNK -0.5446
3 C 0.3072 0.0339 0.0000 C.ar 1 UNK -0.0027
4 C1 -0.4142 1.2278 0.0003 C.ar 1 UNK -0.0529
5 C2 -0.3662 -1.1878 -0.0003 C.ar 1 UNK -0.0529
6 C3 -1.8088 1.2003 0.0003 C.ar 1 UNK -0.0611
7 C4 -1.7609 -1.2153 -0.0003 C.ar 1 UNK -0.0611
8 C5 -2.4820 -0.0213 0.0000 C.ar 1 UNK -0.0617
9 C6 1.7611 0.0629 -0.0003 C.2 1 UNK 0.0717
10 H 0.0840 2.1316 0.0005 H 1 UNK 0.0624
11 H1 0.1674 -2.0712 -0.0005 H 1 UNK 0.0624
12 H2 -2.3424 2.0836 0.0005 H 1 UNK 0.0618
13 H3 -2.2592 -2.1190 -0.0005 H 1 UNK 0.0618
14 H4 -3.5138 -0.0418 -0.0000 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 ar
2 2 9 ar
3 3 4 ar
4 3 5 ar
5 3 9 1
6 4 6 ar
7 5 7 ar
8 6 8 ar
9 7 8 ar
10 4 10 1
11 5 11 1
12 6 12 1
13 7 13 1
14 8 14 1
@<TRIPOS>MOLECULE
FDBD01303
4 3 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.6123 0.0000 0.0000 O.2 1 UNK -0.3047
2 C -0.6123 0.0000 0.0000 C.2 1 UNK 0.1071
3 H -1.1283 -0.8794 -0.1596 H 1 UNK 0.0988
4 H1 -1.1283 0.8794 0.1596 H 1 UNK 0.0988
@<TRIPOS>BOND
1 1 2 2
2 2 3 1
3 2 4 1
@<TRIPOS>MOLECULE
FDBD01304
8 7 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.3042 -0.0008 0.0001 O.2 1 UNK -0.2533
2 N 0.6903 -1.1479 0.0001 N.am 1 UNK -0.3135
3 N1 0.6888 1.1489 0.0001 N.am 1 UNK -0.3135
4 C -0.0749 -0.0001 -0.0003 C.2 1 UNK 0.2945
5 H 0.2539 -2.0304 -0.0001 H 1 UNK 0.1465
6 H1 1.6728 -1.0845 0.0006 H 1 UNK 0.1465
7 H2 0.2512 2.0308 -0.0001 H 1 UNK 0.1465
8 H3 1.6713 1.0869 0.0006 H 1 UNK 0.1465
@<TRIPOS>BOND
1 1 4 2
2 2 4 am
3 3 4 am
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 1
@<TRIPOS>MOLECULE
FDBD01305
53 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -6.3094 -0.9359 -1.3357 O.co2 1 UNK -0.5498
2 O1 -6.1506 0.3643 0.5250 O.co2 1 UNK -0.5498
3 C 2.5736 -2.0952 -0.4352 C.3 1 UNK -0.0530
4 C1 2.8753 -1.2849 -1.6976 C.3 1 UNK -0.0528
5 C2 1.1443 -2.6456 -0.3936 C.3 1 UNK -0.0531
6 C3 0.3128 2.1103 0.0609 C.3 1 UNK -0.0528
7 C4 -1.1370 1.9513 0.5234 C.3 1 UNK -0.0530
8 C5 4.3285 -0.8007 -1.7726 C.3 1 UNK -0.0496
9 C6 1.1232 2.9473 1.0554 C.3 1 UNK -0.0496
10 C7 -1.9408 1.0884 -0.4517 C.3 1 UNK -0.0527
11 C8 0.8080 -3.5378 0.8057 C.3 1 UNK -0.0533
12 C9 4.7867 0.0956 -0.6158 C.3 1 UNK -0.0348
13 C10 2.5761 3.1547 0.6172 C.3 1 UNK -0.0348
14 C11 -3.3828 0.9035 0.0311 C.3 1 UNK -0.0480
15 C12 0.8975 -2.8676 2.1782 C.3 1 UNK -0.0559
16 C13 4.0163 1.3813 -0.5285 C.2 1 UNK -0.0879
17 C14 3.3472 1.8695 0.5273 C.2 1 UNK -0.0879
18 C15 -4.2205 0.0679 -0.9368 C.3 1 UNK -0.0132
19 C16 -0.0014 -1.6499 2.3222 C.3 1 UNK -0.0653
20 C17 -5.6470 -0.1167 -0.4789 C.2 1 UNK 0.0417
21 H 2.7189 -1.4636 0.4162 H 1 UNK 0.0265
22 H1 3.2362 -2.9353 -0.4328 H 1 UNK 0.0265
23 H2 2.2310 -0.4308 -1.7154 H 1 UNK 0.0265
24 H3 2.7117 -1.9297 -2.5356 H 1 UNK 0.0265
25 H4 0.9872 -3.2187 -1.2834 H 1 UNK 0.0265
26 H5 0.5062 -1.7910 -0.3080 H 1 UNK 0.0265
27 H6 0.3236 2.5947 -0.8931 H 1 UNK 0.0265
28 H7 0.7561 1.1386 -0.0041 H 1 UNK 0.0265
29 H8 -1.5902 2.9184 0.5880 H 1 UNK 0.0265
30 H9 -1.1356 1.4691 1.4786 H 1 UNK 0.0265
31 H10 4.4459 -0.2501 -2.6825 H 1 UNK 0.0268
32 H11 4.9344 -1.6811 -1.7196 H 1 UNK 0.0268
33 H12 1.1203 2.4492 2.0024 H 1 UNK 0.0268
34 H13 0.6643 3.9123 1.1108 H 1 UNK 0.0268
35 H14 -1.4747 0.1288 -0.5344 H 1 UNK 0.0265
36 H15 -1.9620 1.5807 -1.4015 H 1 UNK 0.0265
37 H16 1.4857 -4.3658 0.7995 H 1 UNK 0.0265
38 H17 -0.2181 -3.8154 0.6835 H 1 UNK 0.0265
39 H18 5.8222 0.3274 -0.7536 H 1 UNK 0.0307
40 H19 4.6151 -0.4424 0.2930 H 1 UNK 0.0307
41 H20 3.0589 3.7939 1.3266 H 1 UNK 0.0307
42 H21 2.5582 3.5881 -0.3609 H 1 UNK 0.0307
43 H22 -3.8365 1.8670 0.1342 H 1 UNK 0.0269
44 H23 -3.3491 0.3831 0.9654 H 1 UNK 0.0269
45 H24 1.9100 -2.5613 2.3394 H 1 UNK 0.0263
46 H25 0.5692 -3.5863 2.8997 H 1 UNK 0.0263
47 H26 3.9993 1.9592 -1.3834 H 1 UNK 0.0569
48 H27 3.3648 1.2910 1.3817 H 1 UNK 0.0569
49 H28 -3.7669 -0.8962 -1.0347 H 1 UNK 0.0325
50 H29 -4.2502 0.5935 -1.8684 H 1 UNK 0.0325
51 H30 0.2940 -0.9029 1.6153 H 1 UNK 0.0230
52 H31 0.0862 -1.2572 3.3137 H 1 UNK 0.0230
53 H32 -1.0170 -1.9326 2.1389 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 20 ar
2 2 20 ar
3 3 4 1
4 3 5 1
5 4 8 1
6 5 11 1
7 6 7 1
8 6 9 1
9 7 10 1
10 8 12 1
11 9 13 1
12 10 14 1
13 11 15 1
14 12 16 1
15 13 17 1
16 14 18 1
17 15 19 1
18 16 17 2
19 18 20 1
20 3 21 1
21 3 22 1
22 4 23 1
23 4 24 1
24 5 25 1
25 5 26 1
26 6 27 1
27 6 28 1
28 7 29 1
29 7 30 1
30 8 31 1
31 8 32 1
32 9 33 1
33 9 34 1
34 10 35 1
35 10 36 1
36 11 37 1
37 11 38 1
38 12 39 1
39 12 40 1
40 13 41 1
41 13 42 1
42 14 43 1
43 14 44 1
44 15 45 1
45 15 46 1
46 16 47 1
47 17 48 1
48 18 49 1
49 18 50 1
50 19 51 1
51 19 52 1
52 19 53 1
@<TRIPOS>MOLECULE
FDBD01306
24 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.4794 -1.4808 -1.2828 O.3 1 UNK -0.3865
2 O1 -1.2785 -1.5777 -1.1938 O.3 1 UNK -0.3862
3 O2 1.8952 -1.0619 1.5443 O.3 1 UNK -0.3869
4 O3 -2.6731 -0.8469 1.1016 O.3 1 UNK -0.3833
5 O4 2.8024 1.7490 -0.6401 O.3 1 UNK -0.3924
6 O5 -0.9909 2.1144 0.2586 O.co2 1 UNK -0.5471
7 O6 -2.7743 1.1848 -0.7925 O.co2 1 UNK -0.5471
8 C 0.7728 -0.5024 -0.5271 C.3 1 UNK 0.1117
9 C1 -0.5557 -1.1268 -0.0445 C.3 1 UNK 0.1145
10 C2 1.6437 0.0137 0.6401 C.3 1 UNK 0.1065
11 C3 -1.4726 -0.1748 0.7469 C.3 1 UNK 0.1225
12 C4 2.9801 0.6260 0.2116 C.3 1 UNK 0.0727
13 C5 -1.8282 1.0833 -0.0222 C.2 1 UNK 0.0727
14 H 0.9194 -1.7938 -2.0104 H 1 UNK 0.2100
15 H1 -0.7211 -2.1805 -1.7104 H 1 UNK 0.2100
16 H2 1.0529 -1.4556 1.8208 H 1 UNK 0.2100
17 H3 -2.4582 -1.6542 1.5946 H 1 UNK 0.2104
18 H4 3.6691 2.1069 -0.8884 H 1 UNK 0.2095
19 H5 0.5473 0.3507 -1.1322 H 1 UNK 0.0647
20 H6 -0.2872 -1.9154 0.6271 H 1 UNK 0.0650
21 H7 1.0869 0.8026 1.1012 H 1 UNK 0.0643
22 H8 -0.9257 0.1206 1.6178 H 1 UNK 0.0682
23 H9 3.5139 0.9363 1.0855 H 1 UNK 0.0584
24 H10 3.5253 -0.1175 -0.3314 H 1 UNK 0.0584
@<TRIPOS>BOND
1 1 8 1
2 2 9 1
3 3 10 1
4 4 11 1
5 5 12 1
6 6 13 ar
7 7 13 ar
8 8 9 1
9 8 10 1
10 9 11 1
11 10 12 1
12 11 13 1
13 1 14 1
14 2 15 1
15 3 16 1
16 4 17 1
17 5 18 1
18 8 19 1
19 9 20 1
20 10 21 1
21 11 22 1
22 12 23 1
23 12 24 1
@<TRIPOS>MOLECULE
FDBD01307
19 18 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.6021 0.1695 0.4778 S.3 1 UNK -0.1489
2 O -2.7483 1.7289 0.5183 O.co2 1 UNK -0.5441
3 O1 -2.4836 0.6926 -1.4822 O.co2 1 UNK -0.5441
4 O2 4.2005 -0.2029 -0.9384 O.co2 1 UNK -0.5490
5 O3 3.4252 0.9241 0.8767 O.co2 1 UNK -0.5490
6 N -3.0716 -1.6188 0.2433 N.4 1 UNK 0.2255
7 C -2.0756 -0.5847 0.5307 C.3 1 UNK 0.0251
8 C1 -0.6775 -1.0894 0.1690 C.3 1 UNK 0.0424
9 C2 -2.4617 0.6530 -0.2575 C.2 1 UNK 0.0902
10 C3 2.0260 -0.7549 -0.1396 C.3 1 UNK 0.0334
11 C4 3.2644 0.0826 0.0019 C.2 1 UNK 0.0515
12 H -2.8398 -2.4671 0.7600 H 1 UNK 0.2001
13 H1 -3.0742 -1.8198 -0.7567 H 1 UNK 0.2001
14 H2 -3.9947 -1.2898 0.5264 H 1 UNK 0.2001
15 H3 -2.0529 -0.3434 1.5729 H 1 UNK 0.0923
16 H4 -0.4595 -1.9555 0.7582 H 1 UNK 0.0436
17 H5 -0.6691 -1.3205 -0.8757 H 1 UNK 0.0436
18 H6 1.8746 -0.9968 -1.1709 H 1 UNK 0.0437
19 H7 2.1383 -1.6569 0.4249 H 1 UNK 0.0437
@<TRIPOS>BOND
1 1 8 1
2 1 10 1
3 2 9 ar
4 3 9 ar
5 4 11 ar
6 5 11 ar
7 6 7 1
8 7 8 1
9 7 9 1
10 10 11 1
11 6 12 1
12 6 13 1
13 6 14 1
14 7 15 1
15 8 16 1
16 8 17 1
17 10 18 1
18 10 19 1
@<TRIPOS>MOLECULE
FDBD01308
11 10 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.3875 1.1182 0.1968 O.3 1 UNK -0.3863
2 O1 1.4877 -1.0368 0.2617 O.co2 1 UNK -0.5472
3 O2 1.2263 1.1148 -0.4123 O.co2 1 UNK -0.5472
4 C -0.7078 -0.1118 0.4002 C.3 1 UNK 0.0915
5 C1 -1.3669 -1.1626 -0.4759 C.3 1 UNK -0.0336
6 C2 0.7481 0.0781 0.0295 C.2 1 UNK 0.0699
7 H -2.3231 1.0130 0.4302 H 1 UNK 0.2103
8 H1 -0.7593 -0.4288 1.4209 H 1 UNK 0.0652
9 H2 -1.3202 -0.8540 -1.4994 H 1 UNK 0.0258
10 H3 -2.3900 -1.2790 -0.1848 H 1 UNK 0.0258
11 H4 -0.8550 -2.0951 -0.3608 H 1 UNK 0.0258
@<TRIPOS>BOND
1 1 4 1
2 2 6 ar
3 3 6 ar
4 4 5 1
5 4 6 1
6 1 7 1
7 4 8 1
8 5 9 1
9 5 10 1
10 5 11 1
@<TRIPOS>MOLECULE
FDBD01309
45 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.0229 -0.8150 -0.7674 O.3 1 UNK -0.3401
2 O1 1.3923 0.7383 0.2490 O.3 1 UNK -0.3405
3 O2 -3.3886 -0.7489 0.6753 O.3 1 UNK -0.3407
4 O3 -0.7998 1.9588 -1.0079 O.3 1 UNK -0.3864
5 O4 2.1004 -2.7017 -0.7891 O.3 1 UNK -0.3841
6 O5 4.7194 -1.4747 -0.8285 O.3 1 UNK -0.3864
7 O6 3.9522 1.1954 -0.9330 O.3 1 UNK -0.3865
8 O7 -3.6986 2.1805 -1.4862 O.3 1 UNK -0.3841
9 O8 -5.1972 0.6998 0.4031 O.3 1 UNK -0.3649
10 O9 -2.7280 -3.3492 1.2737 O.3 1 UNK -0.3924
11 O10 1.4497 2.8796 1.9670 O.3 1 UNK -0.3924
12 C -1.1602 -0.2387 -0.1307 C.3 1 UNK 0.1184
13 C1 -1.7265 0.8718 -1.0158 C.3 1 UNK 0.1144
14 C2 1.1533 -0.6504 0.0241 C.3 1 UNK 0.1884
15 C3 -2.2088 -1.3265 0.1134 C.3 1 UNK 0.1134
16 C4 2.3201 -1.2924 -0.7297 C.3 1 UNK 0.1341
17 C5 3.6427 -1.0193 -0.0138 C.3 1 UNK 0.1141
18 C6 3.8055 0.4704 0.2897 C.3 1 UNK 0.1119
19 C7 -3.0818 1.3546 -0.4988 C.3 1 UNK 0.1339
20 C8 2.5673 0.9868 1.0309 C.3 1 UNK 0.1130
21 C9 -4.0156 0.1803 -0.2057 C.3 1 UNK 0.1854
22 C10 -1.7064 -2.3865 1.0886 C.3 1 UNK 0.0730
23 C11 2.6314 2.4872 1.2919 C.3 1 UNK 0.0730
24 H 0.0603 1.6528 -1.3359 H 1 UNK 0.2100
25 H1 1.2617 -2.8793 -1.2429 H 1 UNK 0.2101
26 H2 4.6065 -2.4199 -1.0149 H 1 UNK 0.2100
27 H3 4.7345 0.8737 -1.4078 H 1 UNK 0.2100
28 H4 -3.1198 2.9328 -1.6859 H 1 UNK 0.2101
29 H5 -5.8070 -0.0286 0.5991 H 1 UNK 0.2126
30 H6 -2.4219 -4.0306 1.8926 H 1 UNK 0.2095
31 H7 1.4775 3.8337 2.1395 H 1 UNK 0.2095
32 H8 -0.8801 0.1841 0.8115 H 1 UNK 0.0651
33 H9 -1.8690 0.4953 -2.0072 H 1 UNK 0.0648
34 H10 1.0397 -1.1207 0.9785 H 1 UNK 0.0938
35 H11 -2.4134 -1.7819 -0.8330 H 1 UNK 0.0647
36 H12 2.3748 -0.8760 -1.7138 H 1 UNK 0.0671
37 H13 3.6462 -1.5461 0.9175 H 1 UNK 0.0648
38 H14 4.6735 0.6095 0.8998 H 1 UNK 0.0647
39 H15 -2.9129 1.9002 0.4060 H 1 UNK 0.0671
40 H16 2.5346 0.4696 1.9670 H 1 UNK 0.0647
41 H17 -4.2530 -0.3318 -1.1147 H 1 UNK 0.0935
42 H18 -0.8335 -2.8592 0.6892 H 1 UNK 0.0584
43 H19 -1.4567 -1.9332 2.0251 H 1 UNK 0.0584
44 H20 3.4842 2.7115 1.8980 H 1 UNK 0.0584
45 H21 2.7157 3.0160 0.3655 H 1 UNK 0.0584
@<TRIPOS>BOND
1 1 12 1
2 1 14 1
3 2 14 1
4 2 20 1
5 3 15 1
6 3 21 1
7 4 13 1
8 5 16 1
9 6 17 1
10 7 18 1
11 8 19 1
12 9 21 1
13 10 22 1
14 11 23 1
15 12 13 1
16 12 15 1
17 13 19 1
18 14 16 1
19 15 22 1
20 16 17 1
21 17 18 1
22 18 20 1
23 19 21 1
24 20 23 1
25 4 24 1
26 5 25 1
27 6 26 1
28 7 27 1
29 8 28 1
30 9 29 1
31 10 30 1
32 11 31 1
33 12 32 1
34 13 33 1
35 14 34 1
36 15 35 1
37 16 36 1
38 17 37 1
39 18 38 1
40 19 39 1
41 20 40 1
42 21 41 1
43 22 42 1
44 22 43 1
45 23 44 1
46 23 45 1
@<TRIPOS>MOLECULE
FDBD01310
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -4.9131 0.6486 0.5146 F 1 UNK -0.1659
2 F1 -3.3529 1.0808 1.9654 F 1 UNK -0.1659
3 F2 -3.3703 2.1163 0.0474 F 1 UNK -0.1659
4 O 4.7106 -1.3203 0.8489 O.co2 1 UNK -0.5445
5 O1 2.6020 -1.9688 1.3961 O.co2 1 UNK -0.5445
6 N 0.8526 -0.9193 -0.4558 N.pl3 1 UNK -0.2989
7 N1 1.3144 1.3212 -1.0794 N.ar 1 UNK -0.2395
8 C -0.5529 -1.0327 -0.4925 C.ar 1 UNK 0.0329
9 C1 -2.7383 -0.1479 0.0352 C.ar 1 UNK 0.0566
10 C2 -1.3483 -0.0361 0.0729 C.ar 1 UNK -0.0289
11 C3 1.7199 0.1902 -0.4503 C.ar 1 UNK 0.1318
12 C4 -1.1474 -2.1409 -1.0958 C.ar 1 UNK -0.0405
13 C5 -3.3326 -1.2563 -0.5681 C.ar 1 UNK -0.0500
14 C6 2.9452 0.0718 0.1953 C.ar 1 UNK 0.0373
15 C7 -2.5373 -2.2528 -1.1336 C.ar 1 UNK -0.0595
16 C8 -3.5893 0.9168 0.6398 C.3 1 UNK 0.4175
17 C9 3.7976 1.1703 0.1951 C.ar 1 UNK -0.0482
18 C10 3.4100 2.3441 -0.4416 C.ar 1 UNK -0.0429
19 C11 2.1697 2.3679 -1.0586 C.ar 1 UNK 0.0297
20 C12 3.3606 -1.1530 0.8651 C.2 1 UNK 0.0750
21 H 1.3188 -1.7860 -0.4287 H 1 UNK 0.1536
22 H1 -0.9085 0.7840 0.5191 H 1 UNK 0.0642
23 H2 -0.5589 -2.8782 -1.5143 H 1 UNK 0.0636
24 H3 -4.3609 -1.3390 -0.5960 H 1 UNK 0.0623
25 H4 -2.9771 -3.0728 -1.5799 H 1 UNK 0.0618
26 H5 4.7144 1.1147 0.6657 H 1 UNK 0.0626
27 H6 4.0267 3.1715 -0.4542 H 1 UNK 0.0633
28 H7 1.8809 3.2385 -1.5315 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 16 1
2 2 16 1
3 3 16 1
4 4 20 ar
5 5 20 ar
6 6 8 1
7 6 11 1
8 7 11 ar
9 7 19 ar
10 8 10 ar
11 8 12 ar
12 9 10 ar
13 9 13 ar
14 9 16 1
15 11 14 ar
16 12 15 ar
17 13 15 ar
18 14 17 ar
19 14 20 1
20 17 18 ar
21 18 19 ar
22 6 21 1
23 10 22 1
24 12 23 1
25 13 24 1
26 15 25 1
27 17 26 1
28 18 27 1
29 19 28 1
@<TRIPOS>MOLECULE
FDBD01311
55 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 5.2714 -0.8589 0.3674 S.3 1 UNK -0.0287
2 O 0.5368 -1.5657 0.0458 O.3 1 UNK -0.3487
3 O1 -1.6380 -0.3378 2.7492 O.3 1 UNK -0.3481
4 O2 -0.3518 2.4289 1.7566 O.2 1 UNK -0.2700
5 O3 2.9591 2.3831 1.8618 O.co2 1 UNK -0.5433
6 O4 -3.1161 1.8245 0.8674 O.2 1 UNK -0.2747
7 O5 2.9572 2.7600 -0.3939 O.co2 1 UNK -0.5433
8 O6 -3.0889 2.7143 -2.1214 O.co2 1 UNK -0.5487
9 O7 -5.3006 2.2227 -2.0968 O.co2 1 UNK -0.5487
10 O8 -8.1084 -2.7933 -0.0440 O.3 1 UNK -0.5068
11 N 0.9036 0.5559 1.0890 N.am 1 UNK -0.2347
12 N1 -1.9145 -0.0874 0.3330 N.am 1 UNK -0.2759
13 N2 7.9711 -1.0837 -0.1930 N.ar 1 UNK -0.0403
14 N3 6.8141 -0.3740 -1.8843 N.ar 1 UNK -0.1918
15 N4 8.8614 -0.9047 -1.1788 N.ar 1 UNK 0.1373
16 N5 8.1480 -0.4708 -2.2108 N.ar 1 UNK -0.0027
17 C -1.0086 -0.0498 1.4860 C.3 1 UNK 0.2580
18 C1 0.3348 -0.7685 1.2225 C.3 1 UNK 0.1868
19 C2 -0.1536 1.2578 1.5350 C.2 1 UNK 0.2772
20 C3 2.1120 0.7287 0.5059 C.2 1 UNK 0.0636
21 C4 2.6758 -0.3055 -0.1611 C.2 1 UNK -0.0106
22 C5 1.9211 -1.6299 -0.3474 C.3 1 UNK 0.0741
23 C6 -2.9042 0.8691 0.1227 C.2 1 UNK 0.2285
24 C7 4.0311 -0.2997 -0.8144 C.3 1 UNK 0.0307
25 C8 2.7172 2.0630 0.5740 C.2 1 UNK 0.0861
26 C9 -2.0510 -1.6839 2.9335 C.3 1 UNK 0.0396
27 C10 -3.7158 0.6207 -1.1474 C.3 1 UNK 0.0998
28 C11 -4.8937 -0.2950 -0.8520 C.ar 1 UNK -0.0299
29 C12 -4.1461 1.9064 -1.8406 C.2 1 UNK 0.0579
30 C13 -5.8845 0.1103 0.0423 C.ar 1 UNK -0.0540
31 C14 -4.9834 -1.5399 -1.4748 C.ar 1 UNK -0.0540
32 C15 6.7273 -0.7584 -0.6316 C.ar 1 UNK 0.3637
33 C16 -6.9648 -0.7290 0.3137 C.ar 1 UNK -0.0199
34 C17 -6.0637 -2.3794 -1.2033 C.ar 1 UNK -0.0199
35 C18 -7.0545 -1.9739 -0.3091 C.ar 1 UNK 0.1169
36 C19 8.4004 -1.5566 1.0988 C.3 1 UNK 0.1707
37 H -8.7740 -2.5210 0.5566 H 1 UNK 0.2921
38 H1 -1.8188 -0.8189 -0.3189 H 1 UNK 0.1520
39 H2 6.0787 -0.0783 -2.4682 H 1 UNK 0.1972
40 H3 0.6444 -1.5300 1.9074 H 1 UNK 0.0866
41 H4 1.9667 -1.9026 -1.3811 H 1 UNK 0.0608
42 H5 2.3936 -2.3517 0.2855 H 1 UNK 0.0608
43 H6 4.0223 -0.9561 -1.6594 H 1 UNK 0.0429
44 H7 4.2674 0.6932 -1.1358 H 1 UNK 0.0429
45 H8 -2.5032 -1.7894 3.8975 H 1 UNK 0.0525
46 H9 -1.2010 -2.3303 2.8656 H 1 UNK 0.0525
47 H10 -2.7600 -1.9463 2.1763 H 1 UNK 0.0525
48 H11 -3.0729 0.1256 -1.8449 H 1 UNK 0.0504
49 H12 -5.8182 1.0313 0.5032 H 1 UNK 0.0622
50 H13 -4.2504 -1.8398 -2.1365 H 1 UNK 0.0622
51 H14 -7.6978 -0.4290 0.9753 H 1 UNK 0.0654
52 H15 -6.1300 -3.3005 -1.6640 H 1 UNK 0.0654
53 H16 9.4590 -1.7120 1.0880 H 1 UNK 0.1018
54 H17 7.9068 -2.4791 1.3230 H 1 UNK 0.1018
55 H18 8.1542 -0.8299 1.8445 H 1 UNK 0.1018
@<TRIPOS>BOND
1 1 24 1
2 1 32 1
3 2 18 1
4 2 22 1
5 3 17 1
6 3 26 1
7 4 19 2
8 5 25 ar
9 6 23 2
10 7 25 ar
11 8 29 ar
12 9 29 ar
13 10 35 1
14 11 18 1
15 11 19 am
16 11 20 1
17 12 17 1
18 12 23 am
19 13 15 ar
20 13 32 ar
21 13 36 1
22 14 16 ar
23 14 32 ar
24 15 16 ar
25 17 18 1
26 17 19 1
27 20 21 2
28 20 25 1
29 21 22 1
30 21 24 1
31 23 27 1
32 27 28 1
33 27 29 1
34 28 30 ar
35 28 31 ar
36 30 33 ar
37 31 34 ar
38 33 35 ar
39 34 35 ar
40 10 37 1
41 12 38 1
42 14 39 1
43 18 40 1
44 22 41 1
45 22 42 1
46 24 43 1
47 24 44 1
48 26 45 1
49 26 46 1
50 26 47 1
51 27 48 1
52 30 49 1
53 31 50 1
54 33 51 1
55 34 52 1
56 36 53 1
57 36 54 1
58 36 55 1
@<TRIPOS>MOLECULE
FDBD01312
30 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.8607 -0.9241 0.0002 O.2 1 UNK -0.4594
2 O1 1.9435 -1.3797 0.0008 O.3 1 UNK -0.5179
3 O2 4.2254 -1.5255 -0.0014 O.2 1 UNK -0.1910
4 C 0.8796 0.8216 0.0008 C.ar 1 UNK 0.0749
5 C1 -1.5554 0.9189 0.0002 C.ar 1 UNK 0.0218
6 C2 -1.5757 -0.4707 0.0007 C.ar 1 UNK 0.1467
7 C3 -0.4353 -1.2660 0.0012 C.ar 1 UNK 0.0882
8 C4 0.7820 -0.5735 0.0010 C.ar 1 UNK 0.2806
9 C5 -0.3086 1.5777 0.0004 C.ar 1 UNK -0.0349
10 C6 2.2181 1.4325 0.0002 C.2 1 UNK -0.0223
11 C7 -2.9163 1.3247 -0.0007 C.ar 1 UNK -0.0132
12 C8 -3.6650 0.1708 -0.0005 C.ar 1 UNK 0.1033
13 C9 -0.4929 -2.7550 0.0003 C.3 1 UNK -0.0275
14 C10 3.2982 0.6387 -0.0011 C.2 1 UNK 0.0840
15 C11 2.3595 2.9271 0.0005 C.3 1 UNK -0.0384
16 C12 3.2154 -0.8305 -0.0011 C.2 1 UNK 0.4815
17 C13 -5.1117 -0.0869 -0.0015 C.3 1 UNK -0.0063
18 H 1.8504 -2.3121 0.0020 H 1 UNK 0.5656
19 H1 -0.2670 2.6089 0.0003 H 1 UNK 0.0633
20 H2 -3.2728 2.2932 -0.0014 H 1 UNK 0.0658
21 H3 -1.5147 -3.0724 0.0006 H 1 UNK 0.0282
22 H4 -0.0022 -3.1314 0.8735 H 1 UNK 0.0282
23 H5 -0.0031 -3.1304 -0.8738 H 1 UNK 0.0282
24 H6 4.2317 1.0786 -0.0022 H 1 UNK 0.0750
25 H7 1.3888 3.3772 0.0016 H 1 UNK 0.0278
26 H8 2.8944 3.2349 -0.8736 H 1 UNK 0.0278
27 H9 2.8961 3.2344 0.8737 H 1 UNK 0.0278
28 H10 -5.2859 -1.1426 -0.0009 H 1 UNK 0.0308
29 H11 -5.5506 0.3465 -0.8758 H 1 UNK 0.0308
30 H12 -5.5520 0.3478 0.8715 H 1 UNK 0.0308
@<TRIPOS>BOND
1 1 6 ar
2 1 12 ar
3 2 8 1
4 2 16 1
5 3 16 2
6 4 8 ar
7 4 9 ar
8 4 10 1
9 5 6 ar
10 5 9 ar
11 5 11 ar
12 6 7 ar
13 7 8 ar
14 7 13 1
15 10 14 2
16 10 15 1
17 11 12 ar
18 12 17 1
19 14 16 1
20 2 18 1
21 9 19 1
22 11 20 1
23 13 21 1
24 13 22 1
25 13 23 1
26 14 24 1
27 15 25 1
28 15 26 1
29 15 27 1
30 17 28 1
31 17 29 1
32 17 30 1
@<TRIPOS>MOLECULE
FDBD01313
23 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.3484 0.9498 2.1094 S.2 1 UNK -0.0169
2 P -0.0615 0.0526 0.3907 P.3 1 UNK 0.1283
3 N -1.3578 0.1092 -0.6574 N.3 1 UNK -0.2514
4 N1 0.2829 -1.5760 0.4968 N.3 1 UNK -0.2514
5 N2 1.2002 0.6587 -0.5169 N.3 1 UNK -0.2514
6 C -2.5494 -0.6123 -0.2417 C.3 1 UNK 0.0185
7 C1 -2.5054 0.8877 -0.2208 C.3 1 UNK 0.0185
8 C2 0.6365 -2.2383 -0.7481 C.3 1 UNK 0.0185
9 C3 1.6727 -1.9546 0.2999 C.3 1 UNK 0.0185
10 C4 1.0376 2.0148 -1.0142 C.3 1 UNK 0.0185
11 C5 1.9926 1.7084 0.1022 C.3 1 UNK 0.0185
12 H -2.5520 -1.1632 0.6756 H 1 UNK 0.0443
13 H1 -3.1865 -1.3506 -0.6822 H 1 UNK 0.0443
14 H2 -3.0736 1.4524 -0.9301 H 1 UNK 0.0443
15 H3 -2.6777 1.6456 0.5145 H 1 UNK 0.0443
16 H4 0.6372 -1.6907 -1.6673 H 1 UNK 0.0443
17 H5 0.2995 -3.1086 -1.2715 H 1 UNK 0.0443
18 H6 2.0974 -2.7562 0.8673 H 1 UNK 0.0443
19 H7 2.6130 -1.4445 0.3244 H 1 UNK 0.0443
20 H8 0.1355 2.5554 -0.8172 H 1 UNK 0.0443
21 H9 1.1090 2.4903 -1.9701 H 1 UNK 0.0443
22 H10 3.0484 1.7549 -0.0651 H 1 UNK 0.0443
23 H11 2.1391 2.0654 1.1002 H 1 UNK 0.0443
@<TRIPOS>BOND
1 1 2 2
2 2 3 1
3 2 4 1
4 2 5 1
5 3 6 1
6 3 7 1
7 4 8 1
8 4 9 1
9 5 10 1
10 5 11 1
11 6 7 1
12 8 9 1
13 10 11 1
14 6 12 1
15 6 13 1
16 7 14 1
17 7 15 1
18 8 16 1
19 8 17 1
20 9 18 1
21 9 19 1
22 10 20 1
23 10 21 1
24 11 22 1
25 11 23 1
@<TRIPOS>MOLECULE
FDBD01314
45 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.7620 1.4607 -0.3529 O.3 1 UNK -0.3887
2 O1 -4.9267 -1.4867 0.8742 O.3 1 UNK -0.3892
3 O2 6.1145 -0.0248 -0.3375 O.3 1 UNK -0.5068
4 C -2.3830 0.7939 -0.2188 C.3 1 UNK -0.0005
5 C1 -1.7765 -0.5484 0.2415 C.3 1 UNK -0.0274
6 C2 -0.3014 -0.6766 -0.1394 C.3 1 UNK -0.0304
7 C3 0.4977 0.4622 0.5642 C.3 1 UNK -0.0125
8 C4 -3.8347 0.5771 0.2524 C.3 1 UNK 0.0867
9 C5 -1.6367 1.9243 0.5007 C.3 1 UNK -0.0444
10 C6 -2.7741 -1.5894 -0.2683 C.3 1 UNK -0.0207
11 C7 -4.1398 -0.8837 -0.1447 C.3 1 UNK 0.0819
12 C8 -0.1170 1.8542 0.2570 C.3 1 UNK -0.0454
13 C9 0.2952 -2.0257 0.2669 C.3 1 UNK -0.0454
14 C10 -2.3376 1.0389 -1.7479 C.3 1 UNK -0.0569
15 C11 1.9938 0.3401 0.2870 C.ar 1 UNK -0.0406
16 C12 1.7198 -2.1443 -0.2665 C.3 1 UNK -0.0270
17 C13 2.5586 -0.9066 -0.0617 C.ar 1 UNK -0.0405
18 C14 2.8576 1.4367 0.4564 C.ar 1 UNK -0.0546
19 C15 3.9437 -1.0117 -0.2798 C.ar 1 UNK -0.0167
20 C16 4.2329 1.3163 0.2449 C.ar 1 UNK -0.0199
21 C17 4.7758 0.0936 -0.1275 C.ar 1 UNK 0.1171
22 H -4.5564 2.3725 -0.0935 H 1 UNK 0.2099
23 H1 -5.7801 -1.0299 0.9366 H 1 UNK 0.2099
24 H2 6.4781 -0.8511 -0.5887 H 1 UNK 0.2921
25 H3 -1.6798 -0.6749 1.2996 H 1 UNK 0.0311
26 H4 -0.2327 -0.6023 -1.2046 H 1 UNK 0.0310
27 H5 0.4064 0.3521 1.6246 H 1 UNK 0.0352
28 H6 -3.9295 0.7694 1.3007 H 1 UNK 0.0624
29 H7 -1.8226 1.8477 1.5516 H 1 UNK 0.0272
30 H8 -1.9924 2.8562 0.1135 H 1 UNK 0.0272
31 H9 -2.7454 -2.4722 0.3356 H 1 UNK 0.0294
32 H10 -2.5632 -1.9094 -1.2673 H 1 UNK 0.0294
33 H11 -4.6842 -0.9497 -1.0635 H 1 UNK 0.0619
34 H12 0.0722 2.0885 -0.7698 H 1 UNK 0.0271
35 H13 0.3407 2.5538 0.9248 H 1 UNK 0.0271
36 H14 -0.3026 -2.8149 -0.1390 H 1 UNK 0.0271
37 H15 0.3113 -2.0971 1.3344 H 1 UNK 0.0271
38 H16 -2.8580 0.2509 -2.2510 H 1 UNK 0.0236
39 H17 -1.3193 1.0600 -2.0757 H 1 UNK 0.0236
40 H18 -2.8042 1.9751 -1.9731 H 1 UNK 0.0236
41 H19 1.6700 -2.3468 -1.3160 H 1 UNK 0.0313
42 H20 2.1912 -2.9315 0.2840 H 1 UNK 0.0313
43 H21 2.4677 2.3483 0.7426 H 1 UNK 0.0622
44 H22 4.3484 -1.9199 -0.5563 H 1 UNK 0.0657
45 H23 4.8466 2.1372 0.3656 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 8 1
2 2 11 1
3 3 21 1
4 4 5 1
5 4 8 1
6 4 9 1
7 4 14 1
8 5 6 1
9 5 10 1
10 6 7 1
11 6 13 1
12 7 12 1
13 7 15 1
14 8 11 1
15 9 12 1
16 10 11 1
17 13 16 1
18 15 17 ar
19 15 18 ar
20 16 17 1
21 17 19 ar
22 18 20 ar
23 19 21 ar
24 20 21 ar
25 1 22 1
26 2 23 1
27 3 24 1
28 5 25 1
29 6 26 1
30 7 27 1
31 8 28 1
32 9 29 1
33 9 30 1
34 10 31 1
35 10 32 1
36 11 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 14 38 1
42 14 39 1
43 14 40 1
44 16 41 1
45 16 42 1
46 18 43 1
47 19 44 1
48 20 45 1
@<TRIPOS>MOLECULE
FDBD01315
45 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 5.4962 -0.1717 0.7514 S.3 1 UNK 0.0425
2 O -6.0490 -1.2741 0.1687 O.2 1 UNK -0.2968
3 O1 4.6997 0.0692 -0.6673 O.3 1 UNK -0.3605
4 O2 7.0489 0.1809 0.3918 O.3 1 UNK -0.2589
5 O3 5.0318 0.8000 1.7243 O.2 1 UNK -0.3360
6 O4 5.4337 -1.5892 1.0570 O.2 1 UNK -0.3360
7 C -3.1884 0.6662 -0.1808 C.3 1 UNK -0.0252
8 C1 -3.7117 -0.6512 0.4289 C.3 1 UNK 0.0293
9 C2 -1.6769 0.7969 -0.0011 C.3 1 UNK -0.0302
10 C3 -0.9911 -0.3689 -0.7795 C.3 1 UNK -0.0124
11 C4 -3.1123 -1.8050 -0.3676 C.3 1 UNK -0.0401
12 C5 -4.1212 1.7333 0.3806 C.3 1 UNK -0.0424
13 C6 -1.5721 -1.7482 -0.3623 C.3 1 UNK -0.0450
14 C7 -1.1298 2.1283 -0.5175 C.3 1 UNK -0.0454
15 C8 -5.1979 -0.3987 0.2512 C.2 1 UNK 0.1395
16 C9 -5.5066 1.0890 0.2221 C.3 1 UNK 0.0067
17 C10 -3.4766 -0.8388 1.9395 C.3 1 UNK -0.0526
18 C11 0.5294 -0.2590 -0.7122 C.ar 1 UNK -0.0406
19 C12 0.3559 2.2407 -0.1877 C.3 1 UNK -0.0270
20 C13 1.1477 0.9884 -0.4755 C.ar 1 UNK -0.0404
21 C14 1.3517 -1.3702 -0.9707 C.ar 1 UNK -0.0545
22 C15 2.5506 1.0815 -0.4520 C.ar 1 UNK -0.0137
23 C16 2.7440 -1.2620 -0.9524 C.ar 1 UNK -0.0168
24 C17 3.3439 -0.0374 -0.6888 C.ar 1 UNK 0.1550
25 H -3.2348 0.7487 -1.2466 H 1 UNK 0.0313
26 H1 -1.4658 0.7551 1.0470 H 1 UNK 0.0310
27 H2 -1.2257 -0.2809 -1.8197 H 1 UNK 0.0352
28 H3 -3.4597 -1.7486 -1.3781 H 1 UNK 0.0275
29 H4 -3.4180 -2.7241 0.0870 H 1 UNK 0.0275
30 H5 -4.0514 2.6411 -0.1815 H 1 UNK 0.0272
31 H6 -3.8937 2.0076 1.3895 H 1 UNK 0.0272
32 H7 -1.2302 -1.9726 0.6265 H 1 UNK 0.0271
33 H8 -1.2328 -2.4597 -1.0859 H 1 UNK 0.0271
34 H9 -1.6587 2.9338 -0.0524 H 1 UNK 0.0271
35 H10 -1.2603 2.1757 -1.5785 H 1 UNK 0.0271
36 H11 -5.9573 1.3700 -0.7068 H 1 UNK 0.0342
37 H12 -6.2005 1.3903 0.9788 H 1 UNK 0.0342
38 H13 -2.4376 -1.0208 2.1188 H 1 UNK 0.0239
39 H14 -4.0501 -1.6718 2.2890 H 1 UNK 0.0239
40 H15 -3.7788 0.0458 2.4601 H 1 UNK 0.0239
41 H16 0.4527 2.4676 0.8535 H 1 UNK 0.0313
42 H17 0.7543 3.0090 -0.8170 H 1 UNK 0.0313
43 H18 0.9179 -2.2834 -1.1780 H 1 UNK 0.0622
44 H19 2.9977 1.9909 -0.2567 H 1 UNK 0.0658
45 H20 3.3279 -2.0931 -1.1350 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 3 1
2 1 4 1
3 1 5 2
4 1 6 2
5 2 15 2
6 3 24 1
7 7 8 1
8 7 9 1
9 7 12 1
10 8 11 1
11 8 15 1
12 8 17 1
13 9 10 1
14 9 14 1
15 10 13 1
16 10 18 1
17 11 13 1
18 12 16 1
19 14 19 1
20 15 16 1
21 18 20 ar
22 18 21 ar
23 19 20 1
24 20 22 ar
25 21 23 ar
26 22 24 ar
27 23 24 ar
28 7 25 1
29 9 26 1
30 10 27 1
31 11 28 1
32 11 29 1
33 12 30 1
34 12 31 1
35 13 32 1
36 13 33 1
37 14 34 1
38 14 35 1
39 16 36 1
40 16 37 1
41 17 38 1
42 17 39 1
43 17 40 1
44 19 41 1
45 19 42 1
46 21 43 1
47 22 44 1
48 23 45 1
@<TRIPOS>MOLECULE
FDBD01316
59 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 6.0165 0.9224 1.3742 O.3 1 UNK -0.3760
2 O1 -4.7676 -0.1208 -0.4465 O.3 1 UNK -0.4888
3 C 3.6935 0.4393 0.6606 C.3 1 UNK 0.0111
4 C1 3.1330 -0.7626 -0.1331 C.3 1 UNK -0.0286
5 C2 1.6187 -0.9164 0.0267 C.3 1 UNK -0.0305
6 C3 5.2201 0.2614 0.4004 C.3 1 UNK 0.1317
7 C4 0.9209 0.3683 -0.5126 C.3 1 UNK -0.0125
8 C5 3.0335 1.7197 0.1187 C.3 1 UNK -0.0433
9 C6 4.0368 -1.9193 0.2859 C.3 1 UNK -0.0458
10 C7 1.4945 1.6427 0.1614 C.3 1 UNK -0.0453
11 C8 5.4167 -1.2718 0.5253 C.3 1 UNK -0.0118
12 C9 1.0713 -2.1318 -0.7255 C.3 1 UNK -0.0454
13 C10 3.4180 0.3609 2.1917 C.3 1 UNK -0.0558
14 C11 -0.5991 0.2373 -0.4585 C.ar 1 UNK -0.0406
15 C12 -0.4091 -2.3148 -0.4056 C.3 1 UNK -0.0270
16 C13 -1.2095 -1.0361 -0.4504 C.ar 1 UNK -0.0405
17 C14 5.6538 0.7134 -0.9363 C.1 1 UNK -0.0704
18 C15 -1.4295 1.3713 -0.5054 C.ar 1 UNK -0.0546
19 C16 -2.6116 -1.1411 -0.4340 C.ar 1 UNK -0.0165
20 C17 -2.8210 1.2524 -0.4987 C.ar 1 UNK -0.0196
21 C18 -3.4126 -0.0032 -0.4576 C.ar 1 UNK 0.1212
22 C19 6.0064 1.0806 -2.0234 C.1 1 UNK -0.1163
23 C20 -5.4619 0.4867 0.6359 C.3 1 UNK 0.1002
24 C21 -6.3010 -0.5615 1.3503 C.3 1 UNK -0.0158
25 C22 -6.5047 1.4639 0.1148 C.3 1 UNK -0.0158
26 C23 -7.5467 -0.7146 0.4786 C.3 1 UNK -0.0496
27 C24 -7.6596 0.5736 -0.3370 C.3 1 UNK -0.0496
28 H 5.7456 0.6375 2.2610 H 1 UNK 0.2114
29 H1 3.1744 -0.6665 -1.1980 H 1 UNK 0.0310
30 H2 1.4154 -1.0609 1.0672 H 1 UNK 0.0310
31 H3 1.1479 0.4815 -1.5521 H 1 UNK 0.0352
32 H4 3.3435 1.8649 -0.8951 H 1 UNK 0.0272
33 H5 3.3395 2.5357 0.7395 H 1 UNK 0.0272
34 H6 4.0942 -2.6536 -0.4903 H 1 UNK 0.0269
35 H7 3.6706 -2.4247 1.1551 H 1 UNK 0.0269
36 H8 1.1829 1.6543 1.1849 H 1 UNK 0.0271
37 H9 1.1215 2.4835 -0.3852 H 1 UNK 0.0271
38 H10 5.7749 -1.5188 1.5029 H 1 UNK 0.0303
39 H11 6.1351 -1.6258 -0.1843 H 1 UNK 0.0303
40 H12 1.6100 -3.0066 -0.4265 H 1 UNK 0.0271
41 H13 1.1886 -1.9778 -1.7778 H 1 UNK 0.0271
42 H14 3.8689 -0.5238 2.5904 H 1 UNK 0.0236
43 H15 2.3622 0.3314 2.3631 H 1 UNK 0.0236
44 H16 3.8336 1.2212 2.6734 H 1 UNK 0.0236
45 H17 -0.4922 -2.7295 0.5773 H 1 UNK 0.0313
46 H18 -0.8115 -2.9584 -1.1597 H 1 UNK 0.0313
47 H19 -1.0022 2.3098 -0.5456 H 1 UNK 0.0622
48 H20 -3.0523 -2.0738 -0.4041 H 1 UNK 0.0657
49 H21 -3.4105 2.0991 -0.5243 H 1 UNK 0.0654
50 H22 6.2984 1.3847 -2.9236 H 1 UNK 0.1229
51 H23 -4.7264 0.9520 1.2583 H 1 UNK 0.0733
52 H24 -6.5653 -0.2291 2.3324 H 1 UNK 0.0301
53 H25 -5.7766 -1.4857 1.4759 H 1 UNK 0.0301
54 H26 -6.1176 2.0295 -0.7069 H 1 UNK 0.0301
55 H27 -6.8026 2.1780 0.8538 H 1 UNK 0.0301
56 H28 -8.4145 -0.8425 1.0914 H 1 UNK 0.0266
57 H29 -7.4741 -1.5725 -0.1568 H 1 UNK 0.0266
58 H30 -7.5767 0.3598 -1.3821 H 1 UNK 0.0266
59 H31 -8.6045 1.0516 -0.1836 H 1 UNK 0.0266
@<TRIPOS>BOND
1 1 6 1
2 2 21 1
3 2 23 1
4 3 4 1
5 3 6 1
6 3 8 1
7 3 13 1
8 4 5 1
9 4 9 1
10 5 7 1
11 5 12 1
12 6 11 1
13 6 17 1
14 7 10 1
15 7 14 1
16 8 10 1
17 9 11 1
18 12 15 1
19 14 16 ar
20 14 18 ar
21 15 16 1
22 16 19 ar
23 17 22 3
24 18 20 ar
25 19 21 ar
26 20 21 ar
27 23 24 1
28 23 25 1
29 24 26 1
30 25 27 1
31 26 27 1
32 1 28 1
33 4 29 1
34 5 30 1
35 7 31 1
36 8 32 1
37 8 33 1
38 9 34 1
39 9 35 1
40 10 36 1
41 10 37 1
42 11 38 1
43 11 39 1
44 12 40 1
45 12 41 1
46 13 42 1
47 13 43 1
48 13 44 1
49 15 45 1
50 15 46 1
51 18 47 1
52 19 48 1
53 20 49 1
54 22 50 1
55 23 51 1
56 24 52 1
57 24 53 1
58 25 54 1
59 25 55 1
60 26 56 1
61 26 57 1
62 27 58 1
63 27 59 1
@<TRIPOS>MOLECULE
FDBD01317
46 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I 3.5657 0.3083 -2.6174 I 1 UNK -0.0412
2 I1 -0.9849 1.3595 -1.5839 I 1 UNK -0.0412
3 I2 1.7423 -1.5392 2.9286 I 1 UNK -0.0418
4 I3 -4.0109 -3.1244 1.2854 I 1 UNK -0.0418
5 I4 3.2987 4.1536 2.1429 I 1 UNK -0.0431
6 I5 -6.3693 2.3411 1.1660 I 1 UNK -0.0431
7 O 3.9805 -2.9181 1.0586 O.2 1 UNK -0.2755
8 O1 -2.8090 -3.1819 -1.6997 O.2 1 UNK -0.2755
9 O2 2.7798 3.7344 -1.5186 O.co2 1 UNK -0.5446
10 O3 -3.0027 3.7243 0.3995 O.co2 1 UNK -0.5446
11 O4 4.9843 3.3715 -1.1001 O.co2 1 UNK -0.5446
12 O5 -4.0685 3.4021 -1.5822 O.co2 1 UNK -0.5446
13 N 2.5181 -1.6253 -0.2470 N.am 1 UNK -0.2838
14 N1 -1.6873 -1.5731 -0.4150 N.am 1 UNK -0.2838
15 C 1.4257 -4.6891 -0.0698 C.3 1 UNK -0.0443
16 C1 0.1363 -3.8585 0.0173 C.3 1 UNK -0.0443
17 C2 2.6526 -3.9843 -0.6437 C.3 1 UNK 0.0243
18 C3 -0.4570 -3.4437 -1.3310 C.3 1 UNK 0.0243
19 C4 3.1376 -2.7976 0.1760 C.2 1 UNK 0.2172
20 C5 -1.7943 -2.7305 -1.1748 C.2 1 UNK 0.2172
21 C6 2.7027 -0.3193 0.2634 C.ar 1 UNK 0.0606
22 C7 -2.7247 -0.6719 -0.0727 C.ar 1 UNK 0.0606
23 C8 3.1536 0.7057 -0.5680 C.ar 1 UNK 0.0454
24 C9 -2.6555 0.6650 -0.4642 C.ar 1 UNK 0.0454
25 C10 2.4302 -0.0592 1.6064 C.ar 1 UNK 0.0366
26 C11 -3.8206 -1.1285 0.6596 C.ar 1 UNK 0.0366
27 C12 3.3322 1.9910 -0.0565 C.ar 1 UNK 0.0254
28 C13 -3.6822 1.5456 -0.1233 C.ar 1 UNK 0.0254
29 C14 2.6087 1.2262 2.1179 C.ar 1 UNK -0.0330
30 C15 -4.8475 -0.2480 1.0003 C.ar 1 UNK -0.0330
31 C16 3.0598 2.2512 1.2865 C.ar 1 UNK 0.0243
32 C17 -4.7782 1.0890 0.6089 C.ar 1 UNK 0.0243
33 C18 3.8043 3.0741 -0.9199 C.2 1 UNK 0.0737
34 C19 -3.6204 2.9500 -0.5294 C.2 1 UNK 0.0737
35 H 1.8764 -1.7157 -0.9881 H 1 UNK 0.1549
36 H1 -0.7892 -1.3544 -0.0762 H 1 UNK 0.1549
37 H2 1.2228 -5.5409 -0.6848 H 1 UNK 0.0270
38 H3 1.6810 -4.9227 0.9427 H 1 UNK 0.0270
39 H4 0.3507 -2.9698 0.5733 H 1 UNK 0.0270
40 H5 -0.5932 -4.4861 0.4851 H 1 UNK 0.0270
41 H6 2.4093 -3.6355 -1.6256 H 1 UNK 0.0358
42 H7 3.4461 -4.7021 -0.6403 H 1 UNK 0.0358
43 H8 -0.6010 -4.3196 -1.9285 H 1 UNK 0.0358
44 H9 0.2261 -2.7640 -1.7960 H 1 UNK 0.0358
45 H10 2.4070 1.4188 3.1115 H 1 UNK 0.0639
46 H11 -5.6584 -0.5858 1.5419 H 1 UNK 0.0639
@<TRIPOS>BOND
1 1 23 1
2 2 24 1
3 3 25 1
4 4 26 1
5 5 31 1
6 6 32 1
7 7 19 2
8 8 20 2
9 9 33 ar
10 10 34 ar
11 11 33 ar
12 12 34 ar
13 13 19 am
14 13 21 1
15 14 20 am
16 14 22 1
17 15 16 1
18 15 17 1
19 16 18 1
20 17 19 1
21 18 20 1
22 21 23 ar
23 21 25 ar
24 22 24 ar
25 22 26 ar
26 23 27 ar
27 24 28 ar
28 25 29 ar
29 26 30 ar
30 27 31 ar
31 27 33 1
32 28 32 ar
33 28 34 1
34 29 31 ar
35 30 32 ar
36 13 35 1
37 14 36 1
38 15 37 1
39 15 38 1
40 16 39 1
41 16 40 1
42 17 41 1
43 17 42 1
44 18 43 1
45 18 44 1
46 29 45 1
47 30 46 1
@<TRIPOS>MOLECULE
FDBD01318
34 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.2618 1.9290 0.0715 S.O2 1 UNK 0.0404
2 O 0.5587 1.0526 0.7099 O.3 1 UNK -0.4541
3 O1 -3.7393 3.1599 -0.5302 O.2 1 UNK -0.1555
4 O2 -4.1572 0.8043 0.2581 O.2 1 UNK -0.1555
5 O3 -0.4502 -4.7175 -0.1835 O.2 1 UNK -0.3961
6 O4 1.2473 -3.8532 0.9078 O.2 1 UNK -0.1300
7 N -1.8271 1.4455 -0.7477 N.pl3 1 UNK -0.2173
8 N1 0.1826 -3.7269 0.2558 N.4 1 UNK 0.0061
9 C -1.3089 0.1391 -0.4860 C.ar 1 UNK 0.0900
10 C1 -0.1275 -0.0258 0.2369 C.ar 1 UNK 0.1528
11 C2 -1.9968 -0.9770 -0.9623 C.ar 1 UNK -0.0336
12 C3 0.3662 -1.3068 0.4835 C.ar 1 UNK 0.0126
13 C4 -0.3214 -2.4230 0.0070 C.ar 1 UNK 0.1252
14 C5 -1.5030 -2.2580 -0.7159 C.ar 1 UNK -0.0296
15 C6 -2.5873 2.3590 1.6603 C.3 1 UNK 0.0736
16 C7 1.8602 1.2272 0.2732 C.ar 1 UNK 0.1285
17 C8 2.1469 1.0737 -1.0717 C.ar 1 UNK -0.0193
18 C9 2.8427 1.5498 1.1923 C.ar 1 UNK -0.0193
19 C10 3.4589 1.2487 -1.5118 C.ar 1 UNK -0.0583
20 C11 4.1546 1.7250 0.7524 C.ar 1 UNK -0.0583
21 C12 4.4627 1.5743 -0.5997 C.ar 1 UNK -0.0615
22 H -0.1305 -5.5844 -0.0276 H 1 UNK 0.3292
23 H1 -1.3760 2.0517 -1.3788 H 1 UNK 0.1734
24 H2 -2.8710 -0.8550 -1.4970 H 1 UNK 0.0638
25 H3 1.2402 -1.4288 1.0185 H 1 UNK 0.0678
26 H4 -2.0118 -3.0838 -1.0684 H 1 UNK 0.0641
27 H5 -3.3751 2.6893 2.3047 H 1 UNK 0.0482
28 H6 -1.8700 3.1442 1.5426 H 1 UNK 0.0482
29 H7 -2.1111 1.5022 2.0893 H 1 UNK 0.0482
30 H8 1.3992 0.8327 -1.7410 H 1 UNK 0.0654
31 H9 2.6077 1.6595 2.1912 H 1 UNK 0.0654
32 H10 3.6869 1.1373 -2.5121 H 1 UNK 0.0619
33 H11 4.8973 1.9661 1.4272 H 1 UNK 0.0619
34 H12 5.4334 1.7037 -0.9252 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 7 1
4 1 15 1
5 2 10 1
6 2 16 1
7 5 8 1
8 6 8 2
9 7 9 1
10 8 13 1
11 9 10 ar
12 9 11 ar
13 10 12 ar
14 11 14 ar
15 12 13 ar
16 13 14 ar
17 16 17 ar
18 16 18 ar
19 17 19 ar
20 18 20 ar
21 19 21 ar
22 20 21 ar
23 5 22 1
24 7 23 1
25 11 24 1
26 12 25 1
27 14 26 1
28 15 27 1
29 15 28 1
30 15 29 1
31 17 30 1
32 18 31 1
33 19 32 1
34 20 33 1
35 21 34 1
@<TRIPOS>MOLECULE
FDBD01319
120 127 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 22.9308 -8.3743 -0.4569 S.3 1 UNK -0.0505
2 S1 0.5923 5.7016 -0.2582 S.3 1 UNK -0.0505
3 S2 17.6570 -12.5975 0.6194 S.3 1 UNK -0.0506
4 S3 -0.6749 12.4249 -0.3385 S.3 1 UNK -0.0506
5 S4 22.8398 -13.7597 0.3415 S.3 1 UNK -0.0511
6 S5 -4.1233 8.3993 0.1371 S.3 1 UNK -0.0511
7 O 24.3504 -8.7729 -0.5345 O.3 1 UNK -0.7201
8 O1 1.5049 5.5541 0.8752 O.3 1 UNK -0.7201
9 O2 17.9439 -13.5169 -0.4828 O.3 1 UNK -0.7201
10 O3 -1.4149 12.4931 0.9225 O.3 1 UNK -0.7201
11 O4 22.5738 -7.7681 -1.7252 O.2 1 UNK -0.1803
12 O5 22.7964 -7.4331 0.6386 O.2 1 UNK -0.1803
13 O6 1.2876 5.5356 -1.5201 O.2 1 UNK -0.1803
14 O7 -0.4028 4.6511 -0.1634 O.2 1 UNK -0.1803
15 O8 23.2000 -13.9502 1.7493 O.3 1 UNK -0.7202
16 O9 -4.7176 8.3154 -1.1996 O.3 1 UNK -0.7202
17 O10 16.2255 -12.3832 0.7065 O.2 1 UNK -0.1803
18 O11 18.1345 -13.1719 1.8622 O.2 1 UNK -0.1803
19 O12 0.1853 13.5865 -0.4552 O.2 1 UNK -0.1803
20 O13 -1.6114 12.4063 -1.4453 O.2 1 UNK -0.1803
21 O14 22.0027 -14.8598 -0.0966 O.2 1 UNK -0.1803
22 O15 24.0437 -13.7155 -0.4651 O.2 1 UNK -0.1803
23 O16 -4.5827 9.6066 0.7961 O.2 1 UNK -0.1803
24 O17 -4.5171 7.2410 0.9154 O.2 1 UNK -0.1803
25 O18 18.5631 -6.0631 -0.0595 O.2 1 UNK -0.2699
26 O19 4.5741 8.4670 0.2424 O.2 1 UNK -0.2699
27 O20 17.9002 -1.9567 -0.3778 O.2 1 UNK -0.2699
28 O21 8.2675 6.9007 1.4565 O.2 1 UNK -0.2699
29 O22 15.1496 4.2546 0.8515 O.2 1 UNK -0.2522
30 N 20.4028 -7.3601 -0.3543 N.am 1 UNK -0.2809
31 N1 2.6685 7.4555 -0.4497 N.am 1 UNK -0.2809
32 N2 20.0260 -1.2164 -0.6600 N.am 1 UNK -0.2813
33 N3 8.2151 4.9063 0.3812 N.am 1 UNK -0.2813
34 N4 14.9382 2.1457 0.0970 N.am 1 UNK -0.2692
35 N5 13.0857 3.3835 0.6295 N.am 1 UNK -0.2692
36 C 20.5506 -9.7918 -0.0362 C.ar 1 UNK 0.0291
37 C1 0.4497 8.4998 -0.2976 C.ar 1 UNK 0.0291
38 C2 19.8742 -11.0032 0.1941 C.ar 1 UNK 0.0113
39 C3 -0.3036 9.6869 -0.2679 C.ar 1 UNK 0.0113
40 C4 21.9535 -9.8311 -0.1605 C.ar 1 UNK 0.0879
41 C5 -0.2388 7.2746 -0.2018 C.ar 1 UNK 0.0879
42 C6 18.4825 -11.0533 0.3279 C.ar 1 UNK 0.0845
43 C7 0.3029 10.9436 -0.3698 C.ar 1 UNK 0.0845
44 C8 19.7828 -8.6169 -0.1268 C.ar 1 UNK 0.0433
45 C9 1.8461 8.6113 -0.4196 C.ar 1 UNK 0.0433
46 C10 20.5696 -12.2102 0.2990 C.ar 1 UNK -0.0282
47 C11 -1.6939 9.6556 -0.1345 C.ar 1 UNK -0.0282
48 C12 21.9554 -12.2388 0.1693 C.ar 1 UNK 0.0790
49 C13 -2.3623 8.4404 -0.0122 C.ar 1 UNK 0.0790
50 C14 22.6375 -11.0447 -0.0524 C.ar 1 UNK -0.0133
51 C15 -1.6282 7.2574 -0.0552 C.ar 1 UNK -0.0133
52 C16 17.7323 -9.8828 0.2333 C.ar 1 UNK -0.0355
53 C17 1.6874 11.0394 -0.4976 C.ar 1 UNK -0.0355
54 C18 18.3923 -8.6772 0.0052 C.ar 1 UNK -0.0380
55 C19 2.4453 9.8704 -0.5197 C.ar 1 UNK -0.0380
56 C20 19.7534 -6.1764 -0.3059 C.2 1 UNK 0.2483
57 C21 3.9799 7.4675 -0.1291 C.2 1 UNK 0.2483
58 C22 20.5432 -4.9147 -0.5668 C.ar 1 UNK 0.0388
59 C23 4.7560 6.1747 -0.2268 C.ar 1 UNK 0.0388
60 C24 19.9184 -3.6660 -0.5089 C.ar 1 UNK -0.0281
61 C25 6.1084 6.1385 0.1226 C.ar 1 UNK -0.0281
62 C26 20.6462 -2.4929 -0.7315 C.ar 1 UNK 0.0373
63 C27 6.8387 4.9495 0.0316 C.ar 1 UNK 0.0373
64 C28 21.9057 -4.9916 -0.8662 C.ar 1 UNK -0.0493
65 C29 4.1262 5.0077 -0.6670 C.ar 1 UNK -0.0493
66 C30 22.0102 -2.5796 -1.0260 C.ar 1 UNK -0.0292
67 C31 6.2024 3.7880 -0.4162 C.ar 1 UNK -0.0292
68 C32 22.6386 -3.8254 -1.0964 C.ar 1 UNK -0.0564
69 C33 4.8490 3.8163 -0.7624 C.ar 1 UNK -0.0564
70 C34 22.8244 -1.3134 -1.2729 C.3 1 UNK -0.0380
71 C35 6.9799 2.4806 -0.5303 C.3 1 UNK -0.0380
72 C36 18.6992 -1.0390 -0.4764 C.2 1 UNK 0.2483
73 C37 8.8370 5.8982 1.0549 C.2 1 UNK 0.2483
74 C38 18.1738 0.3751 -0.3873 C.ar 1 UNK 0.0388
75 C39 10.3167 5.7663 1.3319 C.ar 1 UNK 0.0388
76 C40 16.8094 0.6171 -0.2025 C.ar 1 UNK -0.0283
77 C41 11.0183 4.6440 0.8825 C.ar 1 UNK -0.0283
78 C42 16.3279 1.9250 -0.1005 C.ar 1 UNK 0.0355
79 C43 12.3919 4.5261 1.1116 C.ar 1 UNK 0.0355
80 C44 19.0604 1.4506 -0.4889 C.ar 1 UNK -0.0495
81 C45 10.9900 6.7675 2.0373 C.ar 1 UNK -0.0495
82 C46 17.2228 2.9951 -0.2012 C.ar 1 UNK -0.0404
83 C47 13.0574 5.5343 1.8162 C.ar 1 UNK -0.0404
84 C48 18.5858 2.7610 -0.3978 C.ar 1 UNK -0.0593
85 C49 12.3601 6.6515 2.2817 C.ar 1 UNK -0.0593
86 C50 14.4322 3.3157 0.5437 C.2 1 UNK 0.3081
87 H 21.3655 -7.3506 -0.5601 H 1 UNK 0.1552
88 H1 2.2616 6.6002 -0.7184 H 1 UNK 0.1552
89 H2 20.5943 -0.4174 -0.7491 H 1 UNK 0.1551
90 H3 8.7406 4.1158 0.1200 H 1 UNK 0.1551
91 H4 14.3141 1.4105 -0.1013 H 1 UNK 0.1564
92 H5 12.5589 2.6024 0.3438 H 1 UNK 0.1564
93 H6 20.0528 -13.0862 0.4737 H 1 UNK 0.0643
94 H7 -2.2285 10.5383 -0.1266 H 1 UNK 0.0643
95 H8 23.6659 -11.0566 -0.1383 H 1 UNK 0.0655
96 H9 -2.1189 6.3528 0.0225 H 1 UNK 0.0655
97 H10 16.7052 -9.9085 0.3306 H 1 UNK 0.0637
98 H11 2.1441 11.9616 -0.5747 H 1 UNK 0.0637
99 H12 17.8414 -7.8076 -0.0681 H 1 UNK 0.0637
100 H13 3.4711 9.9354 -0.6120 H 1 UNK 0.0637
101 H14 18.9094 -3.6090 -0.2997 H 1 UNK 0.0644
102 H15 6.5735 6.9990 0.4515 H 1 UNK 0.0644
103 H16 22.3711 -5.9113 -0.9173 H 1 UNK 0.0625
104 H17 3.1263 5.0260 -0.9218 H 1 UNK 0.0625
105 H18 23.6447 -3.8838 -1.3186 H 1 UNK 0.0621
106 H19 4.3827 2.9556 -1.0891 H 1 UNK 0.0621
107 H20 22.1894 -0.4572 -1.1800 H 1 UNK 0.0278
108 H21 23.2407 -1.3435 -2.2582 H 1 UNK 0.0278
109 H22 23.6142 -1.2514 -0.5537 H 1 UNK 0.0278
110 H23 7.9935 2.6408 -0.2271 H 1 UNK 0.0278
111 H24 6.9605 2.1415 -1.5450 H 1 UNK 0.0278
112 H25 6.5311 1.7425 0.1011 H 1 UNK 0.0278
113 H26 16.1525 -0.1765 -0.1409 H 1 UNK 0.0644
114 H27 10.5178 3.8962 0.3773 H 1 UNK 0.0644
115 H28 20.0675 1.2762 -0.6315 H 1 UNK 0.0625
116 H29 10.4740 7.5937 2.3781 H 1 UNK 0.0625
117 H30 16.8740 3.9637 -0.1298 H 1 UNK 0.0636
118 H31 14.0707 5.4523 1.9935 H 1 UNK 0.0636
119 H32 19.2408 3.5547 -0.4756 H 1 UNK 0.0618
120 H33 12.8563 7.3896 2.8051 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 7 1
2 1 11 2
3 1 12 2
4 40 1 1
5 2 8 1
6 2 13 2
7 2 14 2
8 41 2 1
9 3 9 1
10 3 17 2
11 3 18 2
12 42 3 1
13 4 10 1
14 4 19 2
15 4 20 2
16 43 4 1
17 5 15 1
18 5 21 2
19 5 22 2
20 48 5 1
21 6 16 1
22 6 23 2
23 6 24 2
24 49 6 1
25 56 25 2
26 57 26 2
27 72 27 2
28 73 28 2
29 86 29 2
30 30 44 1
31 56 30 am
32 31 45 1
33 57 31 am
34 32 62 1
35 72 32 am
36 33 63 1
37 73 33 am
38 34 78 1
39 86 34 am
40 79 35 1
41 35 86 am
42 36 38 ar
43 36 40 ar
44 44 36 ar
45 37 39 ar
46 37 41 ar
47 45 37 ar
48 38 42 ar
49 38 46 ar
50 39 43 ar
51 39 47 ar
52 40 50 ar
53 41 51 ar
54 52 42 ar
55 53 43 ar
56 44 54 ar
57 45 55 ar
58 46 48 ar
59 47 49 ar
60 50 48 ar
61 51 49 ar
62 54 52 ar
63 55 53 ar
64 58 56 1
65 59 57 1
66 60 58 ar
67 58 64 ar
68 61 59 ar
69 59 65 ar
70 62 60 ar
71 63 61 ar
72 62 66 ar
73 63 67 ar
74 68 64 ar
75 69 65 ar
76 66 68 ar
77 66 70 1
78 67 69 ar
79 67 71 1
80 74 72 1
81 75 73 1
82 76 74 ar
83 74 80 ar
84 77 75 ar
85 75 81 ar
86 78 76 ar
87 77 79 ar
88 78 82 ar
89 79 83 ar
90 80 84 ar
91 81 85 ar
92 82 84 ar
93 83 85 ar
94 30 87 1
95 31 88 1
96 32 89 1
97 33 90 1
98 34 91 1
99 35 92 1
100 46 93 1
101 47 94 1
102 50 95 1
103 51 96 1
104 52 97 1
105 53 98 1
106 54 99 1
107 55 100 1
108 60 101 1
109 61 102 1
110 64 103 1
111 65 104 1
112 68 105 1
113 69 106 1
114 70 107 1
115 70 108 1
116 70 109 1
117 71 110 1
118 71 111 1
119 71 112 1
120 76 113 1
121 77 114 1
122 80 115 1
123 81 116 1
124 82 117 1
125 83 118 1
126 84 119 1
127 85 120 1
@<TRIPOS>MOLECULE
FDBD01320
43 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 2.4626 -1.5480 -0.0918 N.4 1 UNK -0.1765
2 N1 3.0944 -3.6194 0.0204 N.4 1 UNK -0.3096
3 C 1.8700 -0.2944 -0.6594 C.3 1 UNK 0.2124
4 C1 0.3917 -0.1904 -0.4914 C.3 1 UNK 0.0251
5 C2 2.7138 0.9362 -0.2824 C.3 1 UNK 0.0251
6 C3 -0.3896 0.3565 -1.5095 C.3 1 UNK -0.0514
7 C4 -0.2096 -0.6399 0.6842 C.3 1 UNK -0.0514
8 C5 -2.3733 0.0046 -0.1763 C.3 1 UNK -0.0179
9 C6 3.8612 1.1801 -0.9936 C.3 1 UNK -0.0519
10 C7 2.2790 1.7320 0.7469 C.3 1 UNK -0.0519
11 C8 -1.7720 0.4541 -1.3518 C.3 1 UNK -0.0535
12 C9 -1.5921 -0.5424 0.8418 C.3 1 UNK -0.0535
13 C10 3.0015 -1.6424 1.1249 C.3 1 UNK 0.1895
14 C11 2.5189 -2.7140 -0.7393 C.3 1 UNK 0.2461
15 C12 -3.8075 0.1049 -0.0127 C.3 1 UNK -0.0179
16 C13 4.6260 2.2954 -0.6521 C.3 1 UNK -0.0613
17 C14 3.0438 2.8475 1.0883 C.3 1 UNK -0.0613
18 C15 3.3972 -2.9580 1.1841 C.3 1 UNK 0.0703
19 C16 4.2173 3.1291 0.3887 C.3 1 UNK -0.0617
20 C17 -4.3663 1.2512 0.5530 C.3 1 UNK -0.0540
21 C18 -4.6314 -0.9439 -0.4211 C.3 1 UNK -0.0540
22 C19 -5.7488 1.3482 0.7105 C.3 1 UNK -0.0612
23 C20 -6.0140 -0.8466 -0.2636 C.3 1 UNK -0.0612
24 C21 -6.5726 0.2994 0.3022 C.3 1 UNK -0.0617
25 H 3.2695 -4.5634 -0.1974 H 1 UNK 0.1705
26 H1 1.9386 -0.3417 -1.7261 H 1 UNK 0.1178
27 H2 0.0553 0.6889 -2.3794 H 1 UNK 0.0623
28 H3 0.3684 -1.0446 1.4373 H 1 UNK 0.0623
29 H4 4.1510 0.5545 -1.7615 H 1 UNK 0.0623
30 H5 1.4086 1.5111 1.2555 H 1 UNK 0.0623
31 H6 -2.3499 0.8589 -2.1049 H 1 UNK 0.0624
32 H7 -2.0370 -0.8749 1.7116 H 1 UNK 0.0624
33 H8 3.0977 -0.9088 1.8444 H 1 UNK 0.1392
34 H9 2.1636 -2.8799 -1.6939 H 1 UNK 0.1598
35 H10 5.4943 2.5037 -1.1695 H 1 UNK 0.0618
36 H11 2.7415 3.4644 1.8584 H 1 UNK 0.0618
37 H12 3.8613 -3.3915 1.9976 H 1 UNK 0.0869
38 H13 4.7831 3.9544 0.6412 H 1 UNK 0.0618
39 H14 -3.7568 2.0273 0.8549 H 1 UNK 0.0624
40 H15 -4.2181 -1.7918 -0.8398 H 1 UNK 0.0624
41 H16 -6.1622 2.1961 1.1292 H 1 UNK 0.0618
42 H17 -6.6236 -1.6226 -0.5657 H 1 UNK 0.0618
43 H18 -7.5955 0.3713 0.4187 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 1
2 1 13 1
3 1 14 1
4 2 14 1
5 2 18 1
6 3 4 1
7 3 5 1
8 4 6 1
9 4 7 1
10 5 9 1
11 5 10 1
12 6 11 1
13 7 12 1
14 8 11 1
15 8 12 1
16 8 15 1
17 9 16 1
18 10 17 1
19 13 18 1
20 15 20 1
21 15 21 1
22 16 19 1
23 17 19 1
24 20 22 1
25 21 23 1
26 22 24 1
27 23 24 1
28 2 25 1
29 3 26 1
30 6 27 1
31 7 28 1
32 9 29 1
33 10 30 1
34 11 31 1
35 12 32 1
36 13 33 1
37 14 34 1
38 16 35 1
39 17 36 1
40 18 37 1
41 19 38 1
42 20 39 1
43 21 40 1
44 22 41 1
45 23 42 1
46 24 43 1
@<TRIPOS>MOLECULE
FDBD01321
80 84 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 F 1.3012 3.3532 1.0471 F 1 UNK -0.2057
2 F1 -0.0554 1.7227 0.3929 F 1 UNK -0.2057
3 O 6.0374 2.2576 1.3912 O.2 1 UNK -0.2755
4 N 7.1300 -0.4969 0.1753 N.4 1 UNK 0.2399
5 N1 3.5972 -2.5823 0.0788 N.ar 1 UNK -0.1619
6 N2 1.7053 -3.6463 -0.1937 N.ar 1 UNK -0.2208
7 N3 6.2899 1.8072 -0.8197 N.am 1 UNK -0.3081
8 N4 2.6288 -4.5412 0.1709 N.ar 1 UNK -0.1082
9 C 6.7971 -1.2875 1.3716 C.3 1 UNK -0.0143
10 C1 6.9297 -1.4683 -0.9122 C.3 1 UNK -0.0143
11 C2 4.5444 -1.5557 0.0983 C.3 1 UNK 0.1742
12 C3 5.2649 -1.4426 1.4651 C.3 1 UNK 0.0531
13 C4 5.4170 -1.5932 -1.1787 C.3 1 UNK 0.0531
14 C5 7.4274 -2.6732 1.1395 C.3 1 UNK -0.0043
15 C6 7.4684 -2.8150 -0.3923 C.3 1 UNK -0.0043
16 C7 8.5171 -0.0002 0.2040 C.3 1 UNK -0.0294
17 C8 8.5166 1.5358 0.3170 C.3 1 UNK 0.0101
18 C9 2.3073 -2.4413 -0.2546 C.ar 1 UNK 0.2785
19 C10 7.7008 2.1630 -0.8338 C.3 1 UNK 0.0532
20 C11 3.7941 -3.8844 0.3328 C.ar 1 UNK 0.2949
21 C12 1.6273 -1.1328 -0.6410 C.3 1 UNK 0.0576
22 C13 5.1137 -4.5326 0.7363 C.3 1 UNK 0.0421
23 C14 7.8748 3.6784 -0.8674 C.ar 1 UNK -0.0270
24 C15 4.1282 1.4987 0.2152 C.3 1 UNK 0.0359
25 C16 5.5748 1.8937 0.3213 C.2 1 UNK 0.2166
26 C17 1.7627 -0.9170 -2.1595 C.3 1 UNK -0.0515
27 C18 0.1369 -1.1922 -0.2573 C.3 1 UNK -0.0515
28 C19 3.4042 2.4741 -0.7357 C.3 1 UNK -0.0365
29 C20 3.4467 1.4934 1.6001 C.3 1 UNK -0.0365
30 C21 1.9180 2.0842 -0.8649 C.3 1 UNK 0.0114
31 C22 1.9623 1.1070 1.4590 C.3 1 UNK 0.0114
32 C23 1.2446 2.0989 0.5223 C.3 1 UNK 0.2490
33 C24 8.4063 4.2835 -2.0087 C.ar 1 UNK -0.0568
34 C25 7.5078 4.4634 0.2295 C.ar 1 UNK -0.0568
35 C26 8.5611 5.6715 -2.0583 C.ar 1 UNK -0.0614
36 C27 7.6551 5.8516 0.1790 C.ar 1 UNK -0.0614
37 C28 8.1816 6.4556 -0.9662 C.ar 1 UNK -0.0617
38 H 6.5626 0.3458 0.0839 H 1 UNK 0.2039
39 H1 0.7575 -3.8331 -0.3834 H 1 UNK 0.1946
40 H2 5.8543 1.5014 -1.6479 H 1 UNK 0.1493
41 H3 7.1528 -0.8267 2.2694 H 1 UNK 0.0853
42 H4 7.4247 -1.1737 -1.8139 H 1 UNK 0.0853
43 H5 4.0578 -0.6046 0.0388 H 1 UNK 0.1073
44 H6 4.8737 -0.5896 1.9792 H 1 UNK 0.0385
45 H7 5.0838 -2.3624 1.9808 H 1 UNK 0.0385
46 H8 5.2398 -2.5221 -1.6794 H 1 UNK 0.0385
47 H9 5.1370 -0.7453 -1.7682 H 1 UNK 0.0385
48 H10 6.8252 -3.4424 1.5762 H 1 UNK 0.0322
49 H11 8.3953 -2.7642 1.5864 H 1 UNK 0.0322
50 H12 8.4699 -2.9793 -0.7314 H 1 UNK 0.0322
51 H13 6.8948 -3.6479 -0.7419 H 1 UNK 0.0322
52 H14 9.0174 -0.2904 -0.6962 H 1 UNK 0.0815
53 H15 9.0253 -0.4173 1.0482 H 1 UNK 0.0815
54 H16 9.5242 1.8926 0.2693 H 1 UNK 0.0338
55 H17 8.0702 1.8138 1.2488 H 1 UNK 0.0338
56 H18 8.1018 1.7432 -1.7326 H 1 UNK 0.0550
57 H19 2.0926 -0.3209 -0.1222 H 1 UNK 0.0420
58 H20 5.8764 -3.7842 0.7919 H 1 UNK 0.0354
59 H21 5.3874 -5.2674 0.0083 H 1 UNK 0.0354
60 H22 5.0034 -5.0011 1.6919 H 1 UNK 0.0354
61 H23 4.0709 0.5047 -0.1766 H 1 UNK 0.0394
62 H24 1.2973 -1.7291 -2.6780 H 1 UNK 0.0238
63 H25 2.7989 -0.8730 -2.4225 H 1 UNK 0.0238
64 H26 1.2859 0.0010 -2.4332 H 1 UNK 0.0238
65 H27 -0.3324 -2.0031 -0.7742 H 1 UNK 0.0238
66 H28 -0.3384 -0.2730 -0.5295 H 1 UNK 0.0238
67 H29 0.0460 -1.3418 0.7983 H 1 UNK 0.0238
68 H30 3.8653 2.4353 -1.7005 H 1 UNK 0.0274
69 H31 3.4727 3.4654 -0.3387 H 1 UNK 0.0274
70 H32 3.5186 2.4690 2.0335 H 1 UNK 0.0274
71 H33 3.9361 0.7786 2.2282 H 1 UNK 0.0274
72 H34 1.8447 1.1023 -1.2836 H 1 UNK 0.0323
73 H35 1.4248 2.7888 -1.5015 H 1 UNK 0.0323
74 H36 1.4973 1.1300 2.4224 H 1 UNK 0.0323
75 H37 1.8940 0.1224 1.0458 H 1 UNK 0.0323
76 H38 8.6850 3.7047 -2.8164 H 1 UNK 0.0621
77 H39 7.1273 4.0165 1.0783 H 1 UNK 0.0621
78 H40 8.9556 6.1171 -2.9014 H 1 UNK 0.0618
79 H41 7.3755 6.4305 0.9863 H 1 UNK 0.0618
80 H42 8.2900 7.4812 -1.0050 H 1 UNK 0.0618
@<TRIPOS>BOND
1 32 1 1
2 32 2 1
3 25 3 2
4 4 9 1
5 4 10 1
6 16 4 1
7 11 5 1
8 5 18 ar
9 5 20 ar
10 8 6 ar
11 18 6 ar
12 25 7 am
13 20 8 ar
14 9 12 1
15 9 14 1
16 10 13 1
17 10 15 1
18 12 11 1
19 13 11 1
20 15 14 1
21 17 16 1
22 18 21 1
23 7 19 1
24 19 17 1
25 19 23 1
26 20 22 1
27 21 26 1
28 21 27 1
29 23 33 ar
30 23 34 ar
31 24 25 1
32 28 24 1
33 24 29 1
34 30 28 1
35 29 31 1
36 30 32 1
37 31 32 1
38 33 35 ar
39 34 36 ar
40 35 37 ar
41 36 37 ar
42 4 38 1
43 6 39 1
44 7 40 1
45 9 41 1
46 10 42 1
47 11 43 1
48 12 44 1
49 12 45 1
50 13 46 1
51 13 47 1
52 14 48 1
53 14 49 1
54 15 50 1
55 15 51 1
56 16 52 1
57 16 53 1
58 17 54 1
59 17 55 1
60 19 56 1
61 21 57 1
62 22 58 1
63 22 59 1
64 22 60 1
65 24 61 1
66 26 62 1
67 26 63 1
68 26 64 1
69 27 65 1
70 27 66 1
71 27 67 1
72 28 68 1
73 28 69 1
74 29 70 1
75 29 71 1
76 30 72 1
77 30 73 1
78 31 74 1
79 31 75 1
80 33 76 1
81 34 77 1
82 35 78 1
83 36 79 1
84 37 80 1
@<TRIPOS>MOLECULE
FDBD01322
41 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -0.3334 0.3067 -2.2885 Cl 1 UNK -0.0832
2 O -0.0283 -0.3896 2.1596 O.3 1 UNK -0.3790
3 N 3.2764 -2.0394 0.0634 N.4 1 UNK 0.2310
4 C -0.1202 -0.3065 0.7245 C.3 1 UNK 0.1220
5 C1 0.9269 -1.3319 0.1892 C.3 1 UNK 0.0247
6 C2 2.3728 -1.0367 0.6198 C.3 1 UNK -0.0291
7 C3 0.2267 1.1138 0.2544 C.ar 1 UNK 0.0068
8 C4 -1.5755 -0.6436 0.3601 C.ar 1 UNK -0.0115
9 C5 0.1478 1.4388 -1.0779 C.ar 1 UNK 0.0472
10 C6 0.6109 2.0122 1.2229 C.ar 1 UNK -0.0541
11 C7 -2.5750 0.1425 0.8765 C.ar 1 UNK -0.0555
12 C8 -1.8088 -1.7153 -0.4647 C.ar 1 UNK -0.0555
13 C9 3.1431 -2.0997 -1.3925 C.3 1 UNK -0.0433
14 C10 4.6608 -1.7465 0.4363 C.3 1 UNK -0.0433
15 C11 0.4718 2.7384 -1.4671 C.ar 1 UNK -0.0430
16 C12 0.9348 3.3120 0.8338 C.ar 1 UNK -0.0613
17 C13 -3.8952 -0.1637 0.5461 C.ar 1 UNK -0.0614
18 C14 -3.1289 -2.0213 -0.7950 C.ar 1 UNK -0.0614
19 C15 0.8653 3.6750 -0.5112 C.ar 1 UNK -0.0604
20 C16 -4.1721 -1.2454 -0.2897 C.ar 1 UNK -0.0617
21 H 0.8777 -0.1835 2.4380 H 1 UNK 0.2111
22 H1 3.0226 -2.9488 0.4495 H 1 UNK 0.2028
23 H2 0.8870 -1.3255 -0.8800 H 1 UNK 0.0352
24 H3 0.6689 -2.2825 0.6072 H 1 UNK 0.0352
25 H4 2.6571 -0.0682 0.2648 H 1 UNK 0.0815
26 H5 2.4330 -1.0650 1.6877 H 1 UNK 0.0815
27 H6 0.6584 1.7309 2.2147 H 1 UNK 0.0622
28 H7 -2.3554 0.9400 1.4936 H 1 UNK 0.0621
29 H8 -1.0271 -2.2806 -0.8314 H 1 UNK 0.0621
30 H9 3.4060 -1.1521 -1.8143 H 1 UNK 0.0777
31 H10 2.1314 -2.3357 -1.6486 H 1 UNK 0.0777
32 H11 3.7945 -2.8554 -1.7793 H 1 UNK 0.0777
33 H12 4.9435 -0.7943 0.0385 H 1 UNK 0.0777
34 H13 5.3047 -2.5038 0.0404 H 1 UNK 0.0777
35 H14 4.7465 -1.7272 1.5027 H 1 UNK 0.0777
36 H15 0.4204 3.0070 -2.4622 H 1 UNK 0.0632
37 H16 1.2258 4.0050 1.5410 H 1 UNK 0.0618
38 H17 -4.6671 0.4102 0.9201 H 1 UNK 0.0618
39 H18 -3.3338 -2.8218 -1.4133 H 1 UNK 0.0618
40 H19 1.1050 4.6366 -0.7991 H 1 UNK 0.0618
41 H20 -5.1488 -1.4717 -0.5343 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 1
2 2 4 1
3 3 6 1
4 3 13 1
5 3 14 1
6 4 5 1
7 4 7 1
8 4 8 1
9 5 6 1
10 7 9 ar
11 7 10 ar
12 8 11 ar
13 8 12 ar
14 9 15 ar
15 10 16 ar
16 11 17 ar
17 12 18 ar
18 15 19 ar
19 16 19 ar
20 17 20 ar
21 18 20 ar
22 2 21 1
23 3 22 1
24 5 23 1
25 5 24 1
26 6 25 1
27 6 26 1
28 10 27 1
29 11 28 1
30 12 29 1
31 13 30 1
32 13 31 1
33 13 32 1
34 14 33 1
35 14 34 1
36 14 35 1
37 15 36 1
38 16 37 1
39 17 38 1
40 18 39 1
41 19 40 1
42 20 41 1
@<TRIPOS>MOLECULE
FDBD01323
44 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.0135 1.2951 1.0104 O.3 1 UNK -0.4593
2 O1 0.5172 2.6889 -0.7488 O.2 1 UNK -0.2475
3 O2 3.1519 2.2751 -0.3763 O.3 1 UNK -0.3762
4 C -2.4632 -0.4527 -1.3111 C.3 1 UNK -0.0313
5 C1 -3.3049 -1.0882 -0.1791 C.3 1 UNK -0.0450
6 C2 -3.4787 -0.1755 1.0464 C.3 1 UNK -0.0401
7 C3 -1.1252 0.0653 -0.7420 C.3 1 UNK -0.0105
8 C4 -1.2952 0.9770 0.4745 C.3 1 UNK 0.1039
9 C5 -2.1191 0.3010 1.5672 C.3 1 UNK -0.0130
10 C6 -2.1707 -1.5251 -2.3778 C.3 1 UNK -0.0597
11 C7 -3.2415 0.6900 -1.9914 C.3 1 UNK -0.0597
12 C8 -4.2499 -0.9010 2.1491 C.3 1 UNK -0.0623
13 C9 0.8454 1.9350 0.1587 C.2 1 UNK 0.3409
14 C10 2.2773 1.5524 0.4782 C.3 1 UNK 0.1767
15 C11 2.5388 0.0768 0.3017 C.ar 1 UNK -0.0084
16 C12 2.3486 -0.7805 1.3742 C.ar 1 UNK -0.0556
17 C13 2.9651 -0.3955 -0.9298 C.ar 1 UNK -0.0556
18 C14 2.5906 -2.1445 1.2110 C.ar 1 UNK -0.0614
19 C15 3.2072 -1.7596 -1.0929 C.ar 1 UNK -0.0614
20 C16 3.0198 -2.6340 -0.0225 C.ar 1 UNK -0.0617
21 H 2.9932 3.2263 -0.2717 H 1 UNK 0.2110
22 H1 -2.8219 -1.9894 0.1362 H 1 UNK 0.0273
23 H2 -4.2816 -1.2675 -0.5775 H 1 UNK 0.0273
24 H3 -4.0416 0.6836 0.7464 H 1 UNK 0.0299
25 H4 -0.6200 0.6140 -1.5092 H 1 UNK 0.0306
26 H5 -0.5664 -0.7889 -0.4211 H 1 UNK 0.0306
27 H6 -1.8053 1.8610 0.1530 H 1 UNK 0.0734
28 H7 -1.5757 -0.5429 1.9378 H 1 UNK 0.0303
29 H8 -2.2939 1.0182 2.3418 H 1 UNK 0.0303
30 H9 -1.6293 -2.3332 -1.9320 H 1 UNK 0.0235
31 H10 -1.5865 -1.0955 -3.1646 H 1 UNK 0.0235
32 H11 -3.0931 -1.8913 -2.7777 H 1 UNK 0.0235
33 H12 -3.4588 1.4514 -1.2717 H 1 UNK 0.0235
34 H13 -4.1564 0.3081 -2.3940 H 1 UNK 0.0235
35 H14 -2.6497 1.1040 -2.7809 H 1 UNK 0.0235
36 H15 -3.6994 -1.7640 2.4608 H 1 UNK 0.0232
37 H16 -5.2060 -1.2034 1.7759 H 1 UNK 0.0232
38 H17 -4.3840 -0.2434 2.9824 H 1 UNK 0.0232
39 H18 2.4492 1.7923 1.5067 H 1 UNK 0.0762
40 H19 2.0310 -0.4131 2.2848 H 1 UNK 0.0621
41 H20 3.1021 0.2558 -1.7185 H 1 UNK 0.0621
42 H21 2.4521 -2.7915 2.0030 H 1 UNK 0.0618
43 H22 3.5250 -2.1218 -2.0055 H 1 UNK 0.0618
44 H23 3.1987 -3.6432 -0.1432 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 8 1
2 1 13 1
3 2 13 2
4 3 14 1
5 4 5 1
6 4 7 1
7 4 10 1
8 4 11 1
9 5 6 1
10 6 9 1
11 6 12 1
12 7 8 1
13 8 9 1
14 13 14 1
15 14 15 1
16 15 16 ar
17 15 17 ar
18 16 18 ar
19 17 19 ar
20 18 20 ar
21 19 20 ar
22 3 21 1
23 5 22 1
24 5 23 1
25 6 24 1
26 7 25 1
27 7 26 1
28 8 27 1
29 9 28 1
30 9 29 1
31 10 30 1
32 10 31 1
33 10 32 1
34 11 33 1
35 11 34 1
36 11 35 1
37 12 36 1
38 12 37 1
39 12 38 1
40 14 39 1
41 16 40 1
42 17 41 1
43 18 42 1
44 19 43 1
45 20 44 1
@<TRIPOS>MOLECULE
FDBD01324
58 62 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 3.3129 3.5541 -0.4767 Cl 1 UNK -0.0836
2 O -3.2129 -0.3295 -1.2173 O.3 1 UNK -0.4500
3 O1 6.4491 -0.5592 -1.1667 O.2 1 UNK -0.2924
4 O2 -5.3030 -0.0566 1.2702 O.2 1 UNK -0.2934
5 O3 -5.3256 0.5725 -1.4616 O.2 1 UNK -0.2511
6 C 2.6617 -0.4173 0.6527 C.3 1 UNK 0.0013
7 C1 1.1296 -0.4133 0.3111 C.3 1 UNK -0.0247
8 C2 3.2595 -1.7648 0.2555 C.3 1 UNK -0.0208
9 C3 -1.8278 -0.2646 0.8067 C.3 1 UNK 0.0182
10 C4 -0.9902 0.9074 0.2280 C.3 1 UNK -0.0248
11 C5 0.4500 0.9153 0.7589 C.3 1 UNK -0.0141
12 C6 4.6090 -1.8027 -0.3975 C.3 1 UNK 0.0255
13 C7 3.3844 -2.2123 -1.1786 C.3 1 UNK -0.0386
14 C8 0.3259 -1.6392 0.8145 C.3 1 UNK -0.0482
15 C9 -1.1547 -1.5833 0.3864 C.3 1 UNK -0.0430
16 C10 -3.1969 0.0556 0.1544 C.3 1 UNK 0.1759
17 C11 -1.8820 2.1238 0.4667 C.3 1 UNK -0.0450
18 C12 3.3186 0.7971 -0.0575 C.2 1 UNK -0.0196
19 C13 -3.3157 1.5927 0.2595 C.3 1 UNK -0.0049
20 C14 2.9187 -0.2560 2.1758 C.3 1 UNK -0.0549
21 C15 1.2530 2.1080 0.3163 C.2 1 UNK -0.0617
22 C16 -1.9544 -0.2282 2.3566 C.3 1 UNK -0.0552
23 C17 5.2939 -0.5489 -0.7599 C.2 1 UNK 0.1598
24 C18 2.5443 2.0486 -0.0520 C.2 1 UNK 0.0412
25 C19 4.5196 0.7098 -0.6626 C.2 1 UNK -0.0138
26 C20 -4.3651 -0.6646 0.7567 C.2 1 UNK 0.1741
27 C21 -4.3357 -2.1680 0.7000 C.3 1 UNK -0.0020
28 C22 -4.3455 -0.0068 -1.9098 C.2 1 UNK 0.3049
29 C23 -4.2208 -0.4697 -3.3298 C.3 1 UNK 0.0333
30 H 1.1022 -0.4894 -0.7558 H 1 UNK 0.0315
31 H1 2.8045 -2.1962 1.1226 H 1 UNK 0.0316
32 H2 -0.7688 0.8515 -0.8174 H 1 UNK 0.0313
33 H3 0.4136 0.9901 1.8257 H 1 UNK 0.0349
34 H4 5.5459 -2.2570 -0.1510 H 1 UNK 0.0384
35 H5 3.0191 -1.5894 -1.9682 H 1 UNK 0.0275
36 H6 3.0920 -3.0810 -1.7306 H 1 UNK 0.0275
37 H7 0.3745 -1.6675 1.8830 H 1 UNK 0.0269
38 H8 0.7596 -2.5159 0.3807 H 1 UNK 0.0269
39 H9 -1.2100 -1.6752 -0.6782 H 1 UNK 0.0272
40 H10 -1.6693 -2.3860 0.8719 H 1 UNK 0.0272
41 H11 -1.6602 2.8999 -0.2357 H 1 UNK 0.0270
42 H12 -1.7405 2.5499 1.4380 H 1 UNK 0.0270
43 H13 -3.9340 1.8607 1.0907 H 1 UNK 0.0308
44 H14 -3.7620 2.0096 -0.6191 H 1 UNK 0.0308
45 H15 2.4787 -1.0780 2.7008 H 1 UNK 0.0238
46 H16 2.4819 0.6595 2.5162 H 1 UNK 0.0238
47 H17 3.9726 -0.2384 2.3598 H 1 UNK 0.0238
48 H18 0.7842 3.0271 0.2941 H 1 UNK 0.0589
49 H19 -1.0050 -0.4503 2.7973 H 1 UNK 0.0237
50 H20 -2.6732 -0.9549 2.6729 H 1 UNK 0.0237
51 H21 -2.2721 0.7457 2.6657 H 1 UNK 0.0237
52 H22 4.9205 1.5643 -1.0798 H 1 UNK 0.0656
53 H23 -5.2191 -2.5596 1.1596 H 1 UNK 0.0307
54 H24 -3.4731 -2.5278 1.2210 H 1 UNK 0.0307
55 H25 -4.2940 -2.4857 -0.3209 H 1 UNK 0.0307
56 H26 -3.2725 -0.9458 -3.4678 H 1 UNK 0.0342
57 H27 -4.2967 0.3712 -3.9870 H 1 UNK 0.0342
58 H28 -5.0041 -1.1650 -3.5484 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 24 1
2 2 16 1
3 2 28 1
4 3 23 2
5 4 26 2
6 5 28 2
7 6 7 1
8 6 8 1
9 6 18 1
10 6 20 1
11 7 11 1
12 7 14 1
13 8 12 1
14 8 13 1
15 9 10 1
16 9 15 1
17 9 16 1
18 9 22 1
19 10 11 1
20 10 17 1
21 11 21 1
22 12 13 1
23 12 23 1
24 14 15 1
25 16 19 1
26 16 26 1
27 17 19 1
28 18 24 1
29 18 25 2
30 21 24 2
31 23 25 1
32 26 27 1
33 28 29 1
34 7 30 1
35 8 31 1
36 10 32 1
37 11 33 1
38 12 34 1
39 13 35 1
40 13 36 1
41 14 37 1
42 14 38 1
43 15 39 1
44 15 40 1
45 17 41 1
46 17 42 1
47 19 43 1
48 19 44 1
49 20 45 1
50 20 46 1
51 20 47 1
52 21 48 1
53 22 49 1
54 22 50 1
55 22 51 1
56 25 52 1
57 27 53 1
58 27 54 1
59 27 55 1
60 29 56 1
61 29 57 1
62 29 58 1
@<TRIPOS>MOLECULE
FDBD01325
26 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -1.5756 -0.0105 0.2297 N.pl3 1 UNK -0.2209
2 N1 -3.2923 1.4852 0.0724 N.pl3 1 UNK -0.2518
3 N2 -3.5547 -0.6791 -0.8108 N.2 1 UNK -0.1335
4 C 0.0453 -1.8170 0.0616 C.3 1 UNK 0.0018
5 C1 -1.1809 -1.2936 0.8022 C.3 1 UNK 0.0648
6 C2 -0.5868 1.0665 0.3060 C.3 1 UNK 0.0861
7 C3 1.1402 -0.7842 0.0094 C.ar 1 UNK -0.0386
8 C4 0.8316 0.5850 0.1031 C.ar 1 UNK -0.0125
9 C5 2.4688 -1.1845 -0.1876 C.ar 1 UNK -0.0581
10 C6 1.8673 1.5284 0.0295 C.ar 1 UNK -0.0555
11 C7 -2.8391 0.2207 -0.1983 C.cat 1 UNK 0.3623
12 C8 3.4882 -0.2361 -0.2640 C.ar 1 UNK -0.0615
13 C9 3.1880 1.1192 -0.1531 C.ar 1 UNK -0.0614
14 H -2.7099 2.1276 0.5386 H 1 UNK 0.2412
15 H1 -4.2004 1.7513 -0.1993 H 1 UNK 0.2412
16 H2 -3.1805 -1.5737 -0.9806 H 1 UNK 0.3058
17 H3 -0.2362 -2.0762 -0.9376 H 1 UNK 0.0342
18 H4 0.4153 -2.6727 0.5868 H 1 UNK 0.0342
19 H5 -1.9848 -1.9926 0.7022 H 1 UNK 0.0637
20 H6 -0.9484 -1.1684 1.8391 H 1 UNK 0.0637
21 H7 -0.6562 1.5247 1.2704 H 1 UNK 0.0685
22 H8 -0.8052 1.7565 -0.4821 H 1 UNK 0.0685
23 H9 2.6941 -2.1876 -0.2767 H 1 UNK 0.0620
24 H10 1.6500 2.5340 0.1112 H 1 UNK 0.0621
25 H11 4.4651 -0.5386 -0.4027 H 1 UNK 0.0618
26 H12 3.9429 1.8209 -0.2060 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 5 1
2 1 6 1
3 1 11 1
4 2 11 1
5 3 11 2
6 4 5 1
7 4 7 1
8 6 8 1
9 7 8 ar
10 7 9 ar
11 8 10 ar
12 9 12 ar
13 10 13 ar
14 12 13 ar
15 2 14 1
16 2 15 1
17 3 16 1
18 4 17 1
19 4 18 1
20 5 19 1
21 5 20 1
22 6 21 1
23 6 22 1
24 9 23 1
25 10 24 1
26 12 25 1
27 13 26 1
@<TRIPOS>MOLECULE
FDBD01326
58 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -3.0735 -5.4571 -0.5171 F 1 UNK -0.2055
2 F1 -6.8332 3.0606 -0.5322 F 1 UNK -0.2055
3 N -1.0724 0.5166 0.0313 N.4 1 UNK 0.2514
4 N1 1.5217 1.7903 0.1158 N.4 1 UNK 0.2455
5 C -0.9373 1.9533 0.3014 C.3 1 UNK 0.0104
6 C1 0.1169 -0.2063 0.4983 C.3 1 UNK 0.0104
7 C2 -2.2821 -0.0171 0.6538 C.3 1 UNK 0.0313
8 C3 0.3320 2.5139 -0.3493 C.3 1 UNK 0.0098
9 C4 1.3860 0.3535 -0.1534 C.3 1 UNK 0.0098
10 C5 2.7308 2.3235 -0.5087 C.3 1 UNK -0.0123
11 C6 -2.4959 -1.4900 0.3374 C.ar 1 UNK 0.0050
12 C7 -3.5145 0.8157 0.3334 C.ar 1 UNK 0.0050
13 C8 3.9635 1.6434 0.0090 C.2 1 UNK -0.0389
14 C9 -3.1472 -2.2831 1.2599 C.ar 1 UNK -0.0502
15 C10 -3.8506 1.8599 1.1706 C.ar 1 UNK -0.0502
16 C11 -2.0324 -1.9883 -0.8631 C.ar 1 UNK -0.0502
17 C12 -4.2588 0.5021 -0.7856 C.ar 1 UNK -0.0502
18 C13 -3.3435 -3.6332 0.9691 C.ar 1 UNK -0.0260
19 C14 -4.9802 2.6236 0.8762 C.ar 1 UNK -0.0260
20 C15 -2.2289 -3.3382 -1.1538 C.ar 1 UNK -0.0260
21 C16 -5.3881 1.2660 -1.0801 C.ar 1 UNK -0.0260
22 C17 4.8187 0.9712 -0.7778 C.2 1 UNK -0.0536
23 C18 -2.8844 -4.1608 -0.2378 C.ar 1 UNK 0.1234
24 C19 -5.7489 2.3267 -0.2492 C.ar 1 UNK 0.1234
25 C20 6.0483 0.3027 -0.3203 C.ar 1 UNK -0.0251
26 C21 6.1868 -0.0218 1.0202 C.ar 1 UNK -0.0546
27 C22 7.0445 0.0096 -1.2382 C.ar 1 UNK -0.0546
28 C23 7.3513 -0.6556 1.4537 C.ar 1 UNK -0.0612
29 C24 8.2090 -0.6243 -0.8048 C.ar 1 UNK -0.0612
30 C25 8.3623 -0.9568 0.5412 C.ar 1 UNK -0.0617
31 H -1.1532 0.3852 -0.9770 H 1 UNK 0.2048
32 H1 1.6038 1.9218 1.1239 H 1 UNK 0.2041
33 H2 -0.8867 2.1079 1.3590 H 1 UNK 0.0868
34 H3 -1.7853 2.4602 -0.1097 H 1 UNK 0.0868
35 H4 0.0200 -1.2414 0.2450 H 1 UNK 0.0868
36 H5 0.1955 -0.0877 1.5588 H 1 UNK 0.0868
37 H6 -2.1285 0.0523 1.7104 H 1 UNK 0.0958
38 H7 0.2544 2.4144 -1.4118 H 1 UNK 0.0868
39 H8 0.4298 3.5440 -0.0769 H 1 UNK 0.0868
40 H9 2.2382 -0.1591 0.2414 H 1 UNK 0.0868
41 H10 1.3202 0.2081 -1.2114 H 1 UNK 0.0868
42 H11 2.7975 3.3706 -0.2990 H 1 UNK 0.0861
43 H12 2.6689 2.1489 -1.5625 H 1 UNK 0.0861
44 H13 4.1641 1.6948 1.0200 H 1 UNK 0.0625
45 H14 -3.4835 -1.8840 2.1502 H 1 UNK 0.0623
46 H15 -3.2757 2.0723 2.0009 H 1 UNK 0.0623
47 H16 -1.5483 -1.3722 -1.5348 H 1 UNK 0.0623
48 H17 -3.9844 -0.2846 -1.3945 H 1 UNK 0.0623
49 H18 -3.8284 -4.2418 1.6470 H 1 UNK 0.0646
50 H19 -5.2472 3.4083 1.4911 H 1 UNK 0.0646
51 H20 -1.8892 -3.7284 -2.0468 H 1 UNK 0.0646
52 H21 -5.9568 1.0464 -1.9128 H 1 UNK 0.0646
53 H22 4.5964 0.9188 -1.7842 H 1 UNK 0.0622
54 H23 5.4356 0.2034 1.6910 H 1 UNK 0.0623
55 H24 6.9259 0.2580 -2.2328 H 1 UNK 0.0623
56 H25 7.4648 -0.9016 2.4495 H 1 UNK 0.0618
57 H26 8.9570 -0.8473 -1.4799 H 1 UNK 0.0618
58 H27 9.2239 -1.4257 0.8619 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 23 1
2 2 24 1
3 3 5 1
4 3 6 1
5 3 7 1
6 4 8 1
7 4 9 1
8 4 10 1
9 5 8 1
10 6 9 1
11 7 11 1
12 7 12 1
13 10 13 1
14 11 14 ar
15 11 16 ar
16 12 15 ar
17 12 17 ar
18 13 22 2
19 14 18 ar
20 15 19 ar
21 16 20 ar
22 17 21 ar
23 18 23 ar
24 19 24 ar
25 20 23 ar
26 21 24 ar
27 22 25 1
28 25 26 ar
29 25 27 ar
30 26 28 ar
31 27 29 ar
32 28 30 ar
33 29 30 ar
34 3 31 1
35 4 32 1
36 5 33 1
37 5 34 1
38 6 35 1
39 6 36 1
40 7 37 1
41 8 38 1
42 8 39 1
43 9 40 1
44 9 41 1
45 10 42 1
46 10 43 1
47 13 44 1
48 14 45 1
49 15 46 1
50 16 47 1
51 17 48 1
52 18 49 1
53 19 50 1
54 20 51 1
55 21 52 1
56 22 53 1
57 26 54 1
58 27 55 1
59 28 56 1
60 29 57 1
61 30 58 1
@<TRIPOS>MOLECULE
FDBD01327
67 71 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -3.1798 3.3759 -3.9442 F 1 UNK -0.2055
2 F1 -5.5832 -4.3594 0.5724 F 1 UNK -0.2055
3 O 4.4208 2.9173 1.0650 O.2 1 UNK -0.2734
4 N 4.3322 -0.3226 -0.3767 N.pl3 1 UNK -0.2995
5 N1 1.1347 1.2038 1.9292 N.4 1 UNK 0.2354
6 N2 5.7109 1.4931 -0.2312 N.am 1 UNK -0.2978
7 C 3.6000 0.6741 0.4482 C.3 1 UNK 0.1218
8 C1 3.3923 0.1831 1.8924 C.3 1 UNK 0.0177
9 C2 2.3182 1.1665 -0.2479 C.3 1 UNK 0.0177
10 C3 2.3840 1.0263 2.6789 C.3 1 UNK -0.0294
11 C4 1.3832 1.9422 0.6853 C.3 1 UNK -0.0294
12 C5 4.5903 1.8506 0.4917 C.2 1 UNK 0.2382
13 C6 5.6350 0.1839 -0.7923 C.3 1 UNK 0.0793
14 C7 0.1476 1.9084 2.7485 C.3 1 UNK -0.0319
15 C8 3.9272 -1.5945 -0.7575 C.ar 1 UNK 0.0317
16 C9 -1.1827 2.0135 2.0032 C.3 1 UNK -0.0117
17 C10 -1.7295 0.6223 1.6513 C.3 1 UNK -0.0374
18 C11 -3.1298 0.6803 0.9876 C.3 1 UNK 0.0094
19 C12 2.6656 -2.1281 -0.3735 C.ar 1 UNK -0.0406
20 C13 4.7510 -2.4384 -1.5531 C.ar 1 UNK -0.0406
21 C14 -3.1441 1.4111 -0.3491 C.ar 1 UNK -0.0398
22 C15 -3.7961 -0.6877 0.8755 C.ar 1 UNK -0.0398
23 C16 2.2592 -3.4065 -0.7556 C.ar 1 UNK -0.0600
24 C17 4.3446 -3.7169 -1.9353 C.ar 1 UNK -0.0600
25 C18 3.0987 -4.2009 -1.5366 C.ar 1 UNK -0.0616
26 C19 -3.3773 2.7702 -0.3621 C.ar 1 UNK -0.0553
27 C20 -5.1715 -0.7607 0.9145 C.ar 1 UNK -0.0553
28 C21 -2.9227 0.6899 -1.5036 C.ar 1 UNK -0.0553
29 C22 -2.9992 -1.8036 0.7387 C.ar 1 UNK -0.0553
30 C23 -3.3897 3.4390 -1.5862 C.ar 1 UNK -0.0262
31 C24 -5.7801 -2.0116 0.8115 C.ar 1 UNK -0.0262
32 C25 -2.9350 1.3588 -2.7276 C.ar 1 UNK -0.0262
33 C26 -3.6080 -3.0544 0.6355 C.ar 1 UNK -0.0262
34 C27 -3.1685 2.7334 -2.7689 C.ar 1 UNK 0.1234
35 C28 -4.9985 -3.1584 0.6720 C.ar 1 UNK 0.1234
36 H 0.7658 0.2831 1.6914 H 1 UNK 0.2033
37 H1 6.4885 2.0855 -0.3483 H 1 UNK 0.1503
38 H2 4.3330 0.2162 2.4012 H 1 UNK 0.0343
39 H3 2.9996 -0.8106 1.8363 H 1 UNK 0.0343
40 H4 1.7904 0.3171 -0.6285 H 1 UNK 0.0343
41 H5 2.6172 1.8367 -1.0266 H 1 UNK 0.0343
42 H6 2.1676 0.5362 3.6051 H 1 UNK 0.0815
43 H7 2.8134 1.9911 2.8513 H 1 UNK 0.0815
44 H8 1.8317 2.8841 0.9232 H 1 UNK 0.0815
45 H9 0.4481 2.0826 0.1845 H 1 UNK 0.0815
46 H10 5.7003 0.2265 -1.8595 H 1 UNK 0.0671
47 H11 6.4368 -0.4441 -0.4641 H 1 UNK 0.0671
48 H12 0.5081 2.8917 2.9676 H 1 UNK 0.0814
49 H13 -0.0043 1.3628 3.6564 H 1 UNK 0.0814
50 H14 -1.0351 2.5696 1.1011 H 1 UNK 0.0317
51 H15 -1.8898 2.5067 2.6370 H 1 UNK 0.0317
52 H16 -1.7999 0.0449 2.5494 H 1 UNK 0.0276
53 H17 -1.0563 0.1788 0.9477 H 1 UNK 0.0276
54 H18 -3.7190 1.2661 1.6618 H 1 UNK 0.0397
55 H19 2.0330 -1.5528 0.2043 H 1 UNK 0.0636
56 H20 5.6758 -2.0949 -1.8562 H 1 UNK 0.0636
57 H21 1.3374 -3.7647 -0.4605 H 1 UNK 0.0618
58 H22 4.9657 -4.3046 -2.5130 H 1 UNK 0.0618
59 H23 2.7980 -5.1467 -1.8194 H 1 UNK 0.0618
60 H24 -3.5398 3.2835 0.5183 H 1 UNK 0.0621
61 H25 -5.7406 0.0939 1.0180 H 1 UNK 0.0621
62 H26 -2.7509 -0.3269 -1.4627 H 1 UNK 0.0621
63 H27 -1.9713 -1.7156 0.7131 H 1 UNK 0.0621
64 H28 -3.5626 4.4560 -1.6168 H 1 UNK 0.0646
65 H29 -6.8089 -2.0886 0.8385 H 1 UNK 0.0646
66 H30 -2.7713 0.8367 -3.6026 H 1 UNK 0.0646
67 H31 -3.0296 -3.9028 0.5321 H 1 UNK 0.0646
@<TRIPOS>BOND
1 1 34 1
2 2 35 1
3 3 12 2
4 4 7 1
5 4 13 1
6 4 15 1
7 5 10 1
8 5 11 1
9 5 14 1
10 6 12 am
11 6 13 1
12 7 8 1
13 7 9 1
14 7 12 1
15 8 10 1
16 9 11 1
17 14 16 1
18 15 19 ar
19 15 20 ar
20 16 17 1
21 17 18 1
22 18 21 1
23 18 22 1
24 19 23 ar
25 20 24 ar
26 21 26 ar
27 21 28 ar
28 22 27 ar
29 22 29 ar
30 23 25 ar
31 24 25 ar
32 26 30 ar
33 27 31 ar
34 28 32 ar
35 29 33 ar
36 30 34 ar
37 31 35 ar
38 32 34 ar
39 33 35 ar
40 5 36 1
41 6 37 1
42 8 38 1
43 8 39 1
44 9 40 1
45 9 41 1
46 10 42 1
47 10 43 1
48 11 44 1
49 11 45 1
50 13 46 1
51 13 47 1
52 14 48 1
53 14 49 1
54 16 50 1
55 16 51 1
56 17 52 1
57 17 53 1
58 18 54 1
59 19 55 1
60 20 56 1
61 23 57 1
62 24 58 1
63 25 59 1
64 26 60 1
65 27 61 1
66 28 62 1
67 29 63 1
68 30 64 1
69 31 65 1
70 32 66 1
71 33 67 1
@<TRIPOS>MOLECULE
FDBD01328
51 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.1121 -0.9152 0.6168 O.3 1 UNK -0.4535
2 O1 0.9621 -0.3380 2.0087 O.3 1 UNK -0.3698
3 O2 0.3758 -2.1286 -0.6490 O.2 1 UNK -0.2468
4 N -4.1330 -0.2003 0.3719 N.4 1 UNK 0.2416
5 C -3.4462 -1.4405 0.9696 C.3 1 UNK 0.0074
6 C1 -4.2805 -0.3252 -1.1469 C.3 1 UNK -0.0304
7 C2 -2.1507 -1.8184 0.2541 C.3 1 UNK 0.1427
8 C3 -2.9488 -0.6201 -1.8221 C.3 1 UNK -0.0089
9 C4 -2.3060 -1.8810 -1.2609 C.3 1 UNK -0.0058
10 C5 -5.5435 -0.1113 0.9774 C.3 1 UNK -0.0414
11 C6 -3.4084 1.0915 0.7508 C.3 1 UNK -0.0414
12 C7 0.1266 -1.1842 0.0908 C.2 1 UNK 0.3489
13 C8 1.1567 -0.1676 0.5899 C.3 1 UNK 0.2134
14 C9 0.8533 1.2765 0.1835 C.ar 1 UNK -0.0008
15 C10 2.5912 -0.5493 0.2178 C.ar 1 UNK -0.0008
16 C11 0.3406 1.5136 -1.0710 C.ar 1 UNK -0.0550
17 C12 2.9654 -0.4936 -1.1051 C.ar 1 UNK -0.0550
18 C13 1.1045 2.2819 1.0885 C.ar 1 UNK -0.0550
19 C14 3.4518 -0.9330 1.2203 C.ar 1 UNK -0.0550
20 C15 0.0639 2.8296 -1.4414 C.ar 1 UNK -0.0614
21 C16 4.2729 -0.8413 -1.4443 C.ar 1 UNK -0.0614
22 C17 0.8277 3.5979 0.7181 C.ar 1 UNK -0.0614
23 C18 4.7595 -1.2805 0.8810 C.ar 1 UNK -0.0614
24 C19 0.3073 3.8717 -0.5469 C.ar 1 UNK -0.0617
25 C20 5.1700 -1.2347 -0.4514 C.ar 1 UNK -0.0617
26 H 0.0523 -0.0954 2.2417 H 1 UNK 0.2117
27 H1 -4.1227 -2.2670 0.9059 H 1 UNK 0.0852
28 H2 -3.1916 -1.2045 1.9817 H 1 UNK 0.0852
29 H3 -4.6689 0.5937 -1.5338 H 1 UNK 0.0815
30 H4 -4.9440 -1.1395 -1.3506 H 1 UNK 0.0815
31 H5 -1.8917 -2.8066 0.5722 H 1 UNK 0.0788
32 H6 -2.2883 0.2068 -1.6642 H 1 UNK 0.0318
33 H7 -3.1278 -0.7706 -2.8662 H 1 UNK 0.0318
34 H8 -2.9191 -2.7216 -1.5107 H 1 UNK 0.0305
35 H9 -1.3297 -1.9724 -1.6892 H 1 UNK 0.0305
36 H10 -6.0914 -0.9984 0.7371 H 1 UNK 0.0778
37 H11 -6.0508 0.7410 0.5760 H 1 UNK 0.0778
38 H12 -5.4698 -0.0145 2.0405 H 1 UNK 0.0778
39 H13 -2.4168 1.0753 0.3490 H 1 UNK 0.0778
40 H14 -3.3601 1.1739 1.8165 H 1 UNK 0.0778
41 H15 -3.9411 1.9294 0.3520 H 1 UNK 0.0778
42 H16 0.1645 0.7343 -1.7242 H 1 UNK 0.0621
43 H17 2.2929 -0.2008 -1.8310 H 1 UNK 0.0621
44 H18 1.4895 2.0670 2.0215 H 1 UNK 0.0621
45 H19 3.1366 -0.9631 2.2025 H 1 UNK 0.0621
46 H20 -0.3209 3.0322 -2.3773 H 1 UNK 0.0618
47 H21 4.5766 -0.8075 -2.4300 H 1 UNK 0.0618
48 H22 1.0079 4.3690 1.3799 H 1 UNK 0.0618
49 H23 5.4232 -1.5715 1.6157 H 1 UNK 0.0618
50 H24 0.1024 4.8453 -0.8209 H 1 UNK 0.0618
51 H25 6.1374 -1.4919 -0.7025 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 7 1
2 1 12 1
3 2 13 1
4 3 12 2
5 4 5 1
6 4 6 1
7 4 10 1
8 4 11 1
9 5 7 1
10 6 8 1
11 7 9 1
12 8 9 1
13 12 13 1
14 13 14 1
15 13 15 1
16 14 16 ar
17 14 18 ar
18 15 17 ar
19 15 19 ar
20 16 20 ar
21 17 21 ar
22 18 22 ar
23 19 23 ar
24 20 24 ar
25 21 25 ar
26 22 24 ar
27 23 25 ar
28 2 26 1
29 5 27 1
30 5 28 1
31 6 29 1
32 6 30 1
33 7 31 1
34 8 32 1
35 8 33 1
36 9 34 1
37 9 35 1
38 10 36 1
39 10 37 1
40 10 38 1
41 11 39 1
42 11 40 1
43 11 41 1
44 16 42 1
45 17 43 1
46 18 44 1
47 19 45 1
48 20 46 1
49 21 47 1
50 22 48 1
51 23 49 1
52 24 50 1
53 25 51 1
@<TRIPOS>MOLECULE
FDBD01329
51 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.1525 -2.0472 0.2632 O.2 1 UNK -0.2967
2 O1 -3.4368 -2.2015 -0.4921 O.3 1 UNK -0.4914
3 O2 -4.7281 -0.2002 0.9361 O.3 1 UNK -0.4914
4 N 1.2149 1.8266 -0.5154 N.4 1 UNK 0.2417
5 C 0.4822 0.7351 -1.2050 C.3 1 UNK 0.0122
6 C1 2.7194 0.2454 0.7137 C.3 1 UNK 0.0579
7 C2 1.7447 1.4253 0.7992 C.3 1 UNK -0.0216
8 C3 1.4269 -0.4663 -1.3891 C.3 1 UNK 0.0537
9 C4 0.3675 3.0215 -0.4315 C.3 1 UNK -0.0272
10 C5 -0.8914 0.4454 -0.5995 C.ar 1 UNK 0.0076
11 C6 2.0757 -0.8704 -0.0854 C.2 1 UNK 0.1471
12 C7 4.0600 0.6276 0.0937 C.3 1 UNK -0.0363
13 C8 -0.9195 2.8016 0.3665 C.3 1 UNK 0.0133
14 C9 -1.5702 1.4655 0.1031 C.ar 1 UNK -0.0302
15 C10 5.0926 -0.5110 0.1182 C.3 1 UNK -0.0459
16 C11 -1.5533 -0.7763 -0.8013 C.ar 1 UNK -0.0075
17 C12 -2.8528 1.2304 0.6233 C.ar 1 UNK -0.0125
18 C13 5.3656 -1.0212 1.5338 C.3 1 UNK -0.0626
19 C14 4.6099 -1.6652 -0.7635 C.3 1 UNK -0.0626
20 C15 -2.8323 -0.9973 -0.2844 C.ar 1 UNK 0.1620
21 C16 -3.4803 0.0032 0.4306 C.ar 1 UNK 0.1618
22 C17 -3.2163 -3.2148 0.4867 C.3 1 UNK 0.0790
23 C18 -5.8310 0.1436 0.0992 C.3 1 UNK 0.0790
24 H 2.0372 2.0500 -1.0761 H 1 UNK 0.2040
25 H1 0.2046 1.0471 -2.1901 H 1 UNK 0.0908
26 H2 2.9263 -0.0780 1.7125 H 1 UNK 0.0430
27 H3 0.9246 1.1460 1.4272 H 1 UNK 0.0821
28 H4 2.2840 2.2596 1.1967 H 1 UNK 0.0821
29 H5 2.1912 -0.2025 -2.0899 H 1 UNK 0.0401
30 H6 0.8496 -1.2937 -1.7456 H 1 UNK 0.0401
31 H7 0.1036 3.3200 -1.4245 H 1 UNK 0.0818
32 H8 0.9316 3.7723 0.0813 H 1 UNK 0.0818
33 H9 4.4594 1.4590 0.6360 H 1 UNK 0.0276
34 H10 3.8762 0.8643 -0.9335 H 1 UNK 0.0276
35 H11 -1.6142 3.5734 0.1083 H 1 UNK 0.0365
36 H12 -0.6549 2.8240 1.4030 H 1 UNK 0.0365
37 H13 6.0120 -0.1164 -0.2612 H 1 UNK 0.0296
38 H14 -1.0875 -1.5231 -1.3402 H 1 UNK 0.0660
39 H15 -3.3343 1.9738 1.1530 H 1 UNK 0.0658
40 H16 4.4651 -1.4249 1.9473 H 1 UNK 0.0232
41 H17 5.7072 -0.2120 2.1449 H 1 UNK 0.0232
42 H18 6.1156 -1.7836 1.4997 H 1 UNK 0.0232
43 H19 3.6909 -2.0510 -0.3744 H 1 UNK 0.0232
44 H20 5.3473 -2.4405 -0.7714 H 1 UNK 0.0232
45 H21 4.4541 -1.3110 -1.7611 H 1 UNK 0.0232
46 H22 -3.7429 -4.1028 0.2056 H 1 UNK 0.0660
47 H23 -3.5711 -2.8756 1.4375 H 1 UNK 0.0660
48 H24 -2.1694 -3.4264 0.5515 H 1 UNK 0.0660
49 H25 -6.7466 -0.0638 0.6126 H 1 UNK 0.0660
50 H26 -5.7886 -0.4327 -0.8013 H 1 UNK 0.0660
51 H27 -5.7850 1.1852 -0.1414 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 11 2
2 2 20 1
3 2 22 1
4 3 21 1
5 3 23 1
6 4 5 1
7 4 7 1
8 4 9 1
9 5 8 1
10 5 10 1
11 6 7 1
12 6 11 1
13 6 12 1
14 8 11 1
15 9 13 1
16 10 14 ar
17 10 16 ar
18 12 15 1
19 13 14 1
20 14 17 ar
21 15 18 1
22 15 19 1
23 16 20 ar
24 17 21 ar
25 20 21 ar
26 4 24 1
27 5 25 1
28 6 26 1
29 7 27 1
30 7 28 1
31 8 29 1
32 8 30 1
33 9 31 1
34 9 32 1
35 12 33 1
36 12 34 1
37 13 35 1
38 13 36 1
39 15 37 1
40 16 38 1
41 17 39 1
42 18 40 1
43 18 41 1
44 18 42 1
45 19 43 1
46 19 44 1
47 19 45 1
48 22 46 1
49 22 47 1
50 22 48 1
51 23 49 1
52 23 50 1
53 23 51 1
@<TRIPOS>MOLECULE
FDBD01330
77 79 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -5.1870 -3.0231 -1.0380 S.2 1 UNK -0.0802
2 O -0.6988 4.9639 0.3699 O.3 1 UNK -0.3650
3 O1 4.3271 0.4662 -1.5258 O.3 1 UNK -0.3908
4 O2 0.3916 -2.8930 1.9710 O.3 1 UNK -0.3904
5 O3 4.6373 -1.7432 0.3173 O.2 1 UNK -0.2964
6 O4 -0.0716 0.0780 3.6370 O.2 1 UNK -0.2757
7 N -0.2349 0.6329 1.3888 N.am 1 UNK -0.3086
8 N1 -4.9072 -0.4549 -1.1325 N.ar 1 UNK -0.2449
9 C 0.5809 4.3447 0.2374 C.3 1 UNK 0.0933
10 C1 -0.5311 3.7078 1.0574 C.3 1 UNK 0.0901
11 C2 0.9372 3.9505 -1.1632 C.3 1 UNK -0.0215
12 C3 -1.4701 2.6421 0.5657 C.3 1 UNK -0.0015
13 C4 1.6210 5.1107 0.9949 C.3 1 UNK -0.0334
14 C5 1.6635 2.6113 -1.1602 C.3 1 UNK -0.0501
15 C6 -1.4767 1.3977 1.4702 C.3 1 UNK 0.0469
16 C7 2.1115 2.1378 -2.5451 C.3 1 UNK -0.0480
17 C8 2.1943 0.5894 -2.6686 C.3 1 UNK -0.0171
18 C9 2.9913 -0.0451 -1.4969 C.3 1 UNK 0.0670
19 C10 3.0068 -1.5882 -1.4432 C.3 1 UNK 0.0415
20 C11 -2.5929 0.4765 1.0856 C.2 1 UNK -0.0505
21 C12 2.5449 -2.8615 0.8470 C.3 1 UNK 0.0500
22 C13 0.7846 0.0038 -2.8204 C.3 1 UNK -0.0601
23 C14 3.4989 -2.0397 -0.0582 C.2 1 UNK 0.1466
24 C15 1.2854 -2.0319 1.2538 C.3 1 UNK 0.0752
25 C16 1.5838 -0.8096 2.1398 C.3 1 UNK 0.0509
26 C17 0.3419 0.0050 2.4806 C.2 1 UNK 0.2160
27 C18 3.8661 -2.2401 -2.5233 C.3 1 UNK -0.0533
28 C19 -3.6050 0.2433 2.1765 C.3 1 UNK -0.0417
29 C20 2.1227 -4.1366 0.0837 C.3 1 UNK -0.0507
30 C21 3.3263 -3.3365 2.0941 C.3 1 UNK -0.0507
31 C22 -2.7468 -0.1041 -0.1216 C.2 1 UNK -0.0351
32 C23 -3.7924 -0.9926 -0.5468 C.ar 1 UNK 0.0713
33 C24 -3.7438 -2.3492 -0.4022 C.ar 1 UNK 0.0027
34 C25 -5.7208 -1.4416 -1.4366 C.ar 1 UNK 0.0759
35 C26 -7.0380 -1.2706 -2.0882 C.3 1 UNK -0.0159
36 H 4.3017 1.4353 -1.5594 H 1 UNK 0.2098
37 H1 0.1894 -3.6721 1.4298 H 1 UNK 0.2098
38 H2 0.2139 0.5601 0.5156 H 1 UNK 0.1493
39 H3 -0.5237 3.2830 2.0395 H 1 UNK 0.0625
40 H4 1.5733 4.6974 -1.5903 H 1 UNK 0.0294
41 H5 0.0412 3.8622 -1.7414 H 1 UNK 0.0294
42 H6 -1.1706 2.3488 -0.4188 H 1 UNK 0.0312
43 H7 -2.4582 3.0525 0.5712 H 1 UNK 0.0312
44 H8 1.2556 5.3346 1.9753 H 1 UNK 0.0258
45 H9 1.8391 6.0223 0.4787 H 1 UNK 0.0258
46 H10 2.5116 4.5226 1.0719 H 1 UNK 0.0258
47 H11 1.0058 1.8737 -0.7498 H 1 UNK 0.0266
48 H12 2.5516 2.7443 -0.5784 H 1 UNK 0.0266
49 H13 -1.5976 1.7634 2.4685 H 1 UNK 0.0546
50 H14 3.0793 2.5469 -2.7473 H 1 UNK 0.0269
51 H15 1.3774 2.4731 -3.2476 H 1 UNK 0.0269
52 H16 2.7457 0.3430 -3.5519 H 1 UNK 0.0323
53 H17 2.4723 0.2362 -0.6045 H 1 UNK 0.0603
54 H18 2.0024 -1.9088 -1.6254 H 1 UNK 0.0400
55 H19 0.2070 0.2343 -1.9497 H 1 UNK 0.0233
56 H20 0.8499 -1.0581 -2.9343 H 1 UNK 0.0233
57 H21 0.3137 0.4267 -3.6831 H 1 UNK 0.0233
58 H22 0.8655 -1.6556 0.3444 H 1 UNK 0.0607
59 H23 2.2743 -0.1761 1.6233 H 1 UNK 0.0384
60 H24 1.9851 -1.1764 3.0614 H 1 UNK 0.0384
61 H25 4.8877 -1.9519 -2.3885 H 1 UNK 0.0237
62 H26 3.5297 -1.9209 -3.4876 H 1 UNK 0.0237
63 H27 3.7832 -3.3044 -2.4509 H 1 UNK 0.0237
64 H28 -3.3146 0.7828 3.0537 H 1 UNK 0.0275
65 H29 -3.6537 -0.8019 2.4003 H 1 UNK 0.0275
66 H30 -4.5657 0.5834 1.8504 H 1 UNK 0.0275
67 H31 1.5751 -3.8622 -0.7937 H 1 UNK 0.0240
68 H32 1.5058 -4.7420 0.7144 H 1 UNK 0.0240
69 H33 2.9948 -4.6887 -0.1983 H 1 UNK 0.0240
70 H34 3.6435 -2.4865 2.6613 H 1 UNK 0.0240
71 H35 4.1825 -3.8992 1.7856 H 1 UNK 0.0240
72 H36 2.6935 -3.9525 2.6983 H 1 UNK 0.0240
73 H37 -2.0255 0.1168 -0.8259 H 1 UNK 0.0639
74 H38 -2.9669 -2.8814 0.0200 H 1 UNK 0.0715
75 H39 -7.4961 -2.2281 -2.2232 H 1 UNK 0.0298
76 H40 -6.9065 -0.8006 -3.0404 H 1 UNK 0.0298
77 H41 -7.6640 -0.6594 -1.4722 H 1 UNK 0.0298
@<TRIPOS>BOND
1 1 33 ar
2 1 34 ar
3 2 9 1
4 2 10 1
5 3 18 1
6 4 24 1
7 5 23 2
8 6 26 2
9 7 15 1
10 7 26 am
11 8 32 ar
12 8 34 ar
13 9 10 1
14 9 11 1
15 9 13 1
16 10 12 1
17 11 14 1
18 12 15 1
19 14 16 1
20 15 20 1
21 16 17 1
22 17 18 1
23 17 22 1
24 18 19 1
25 19 23 1
26 19 27 1
27 20 28 1
28 20 31 2
29 21 23 1
30 21 24 1
31 21 29 1
32 21 30 1
33 24 25 1
34 25 26 1
35 31 32 1
36 32 33 ar
37 34 35 1
38 3 36 1
39 4 37 1
40 7 38 1
41 10 39 1
42 11 40 1
43 11 41 1
44 12 42 1
45 12 43 1
46 13 44 1
47 13 45 1
48 13 46 1
49 14 47 1
50 14 48 1
51 15 49 1
52 16 50 1
53 16 51 1
54 17 52 1
55 18 53 1
56 19 54 1
57 22 55 1
58 22 56 1
59 22 57 1
60 24 58 1
61 25 59 1
62 25 60 1
63 27 61 1
64 27 62 1
65 27 63 1
66 28 64 1
67 28 65 1
68 28 66 1
69 29 67 1
70 29 68 1
71 29 69 1
72 30 70 1
73 30 71 1
74 30 72 1
75 31 73 1
76 33 74 1
77 35 75 1
78 35 76 1
79 35 77 1
@<TRIPOS>MOLECULE
FDBD01331
61 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.2472 1.7855 -0.0563 O.3 1 UNK -0.4885
2 O1 4.9917 2.2178 -0.1686 O.3 1 UNK -0.3831
3 O2 -3.9408 0.2241 -1.5792 O.2 1 UNK -0.2523
4 O3 1.8337 1.1403 -2.6272 O.2 1 UNK -0.2922
5 N 3.9244 -1.0673 1.1562 N.4 1 UNK 0.2327
6 N1 -5.1226 -0.5602 0.2502 N.am 1 UNK -0.2859
7 N2 -3.1711 0.7624 0.5543 N.am 1 UNK -0.2693
8 C 4.0026 -2.4168 0.5872 C.3 1 UNK -0.0203
9 C1 4.5009 -0.0942 0.2439 C.3 1 UNK -0.0033
10 C2 4.4408 1.3279 0.8065 C.3 1 UNK 0.1285
11 C3 3.3744 -3.4021 1.5785 C.3 1 UNK -0.0193
12 C4 3.2277 -2.4347 -0.7347 C.3 1 UNK -0.0193
13 C5 5.4716 -2.7811 0.3418 C.3 1 UNK -0.0193
14 C6 3.0229 1.7876 1.1383 C.3 1 UNK 0.1204
15 C7 0.9093 1.5276 0.0794 C.ar 1 UNK 0.1312
16 C8 0.1999 0.9040 -0.9425 C.ar 1 UNK 0.0605
17 C9 -1.8088 1.0182 0.3952 C.ar 1 UNK 0.0357
18 C10 0.2690 1.8983 1.2582 C.ar 1 UNK -0.0175
19 C11 -1.1624 0.6487 -0.7844 C.ar 1 UNK -0.0264
20 C12 -1.0932 1.6430 1.4165 C.ar 1 UNK -0.0369
21 C13 -5.2673 -0.6561 1.7013 C.3 1 UNK 0.0133
22 C14 -6.1457 -1.2396 -0.5345 C.3 1 UNK 0.0133
23 C15 -4.0574 0.1468 -0.3542 C.2 1 UNK 0.3064
24 C16 0.8564 0.5089 -2.1809 C.2 1 UNK 0.1637
25 C17 -6.1018 0.4818 2.2521 C.3 1 UNK -0.0492
26 C18 -5.7557 -2.6725 -0.8331 C.3 1 UNK -0.0492
27 C19 0.3540 -0.6981 -2.9638 C.3 1 UNK -0.0013
28 H 5.8937 1.9374 -0.3892 H 1 UNK 0.2102
29 H1 4.4367 -1.0449 2.0379 H 1 UNK 0.2020
30 H2 2.9442 -0.8321 1.3120 H 1 UNK 0.2020
31 H3 -3.5642 1.0482 1.4105 H 1 UNK 0.1564
32 H4 3.9599 -0.1234 -0.6788 H 1 UNK 0.0841
33 H5 5.5301 -0.3480 0.0985 H 1 UNK 0.0841
34 H6 4.9953 1.3345 1.7216 H 1 UNK 0.0681
35 H7 2.3503 -3.1389 1.7424 H 1 UNK 0.0287
36 H8 3.9058 -3.3621 2.5063 H 1 UNK 0.0287
37 H9 3.4284 -4.3932 1.1789 H 1 UNK 0.0287
38 H10 2.2048 -2.1793 -0.5520 H 1 UNK 0.0287
39 H11 3.2797 -3.4128 -1.1654 H 1 UNK 0.0287
40 H12 3.6575 -1.7245 -1.4098 H 1 UNK 0.0287
41 H13 6.0029 -2.7656 1.2705 H 1 UNK 0.0287
42 H14 5.9075 -2.0718 -0.3303 H 1 UNK 0.0287
43 H15 5.5296 -3.7602 -0.0860 H 1 UNK 0.0287
44 H16 2.5863 1.1201 1.8515 H 1 UNK 0.0725
45 H17 3.0486 2.7737 1.5528 H 1 UNK 0.0725
46 H18 0.8002 2.3605 2.0127 H 1 UNK 0.0655
47 H19 -1.6919 0.1865 -1.5401 H 1 UNK 0.0644
48 H20 -1.5715 1.9164 2.2892 H 1 UNK 0.0637
49 H21 -4.2966 -0.6245 2.1504 H 1 UNK 0.0462
50 H22 -5.7626 -1.5768 1.9293 H 1 UNK 0.0462
51 H23 -6.2803 -0.7162 -1.4580 H 1 UNK 0.0462
52 H24 -7.0527 -1.2498 0.0332 H 1 UNK 0.0462
53 H25 -5.6228 1.4134 2.0341 H 1 UNK 0.0245
54 H26 -6.2009 0.3710 3.3117 H 1 UNK 0.0245
55 H27 -7.0712 0.4647 1.7995 H 1 UNK 0.0245
56 H28 -4.8491 -2.6844 -1.4013 H 1 UNK 0.0245
57 H29 -6.5347 -3.1446 -1.3945 H 1 UNK 0.0245
58 H30 -5.6077 -3.2007 0.0856 H 1 UNK 0.0245
59 H31 0.9563 -0.8321 -3.8380 H 1 UNK 0.0309
60 H32 -0.6636 -0.5373 -3.2530 H 1 UNK 0.0309
61 H33 0.4165 -1.5724 -2.3502 H 1 UNK 0.0309
@<TRIPOS>BOND
1 1 14 1
2 1 15 1
3 2 10 1
4 3 23 2
5 4 24 2
6 5 8 1
7 5 9 1
8 6 21 1
9 6 22 1
10 6 23 am
11 7 17 1
12 7 23 am
13 8 11 1
14 8 12 1
15 8 13 1
16 9 10 1
17 10 14 1
18 15 16 ar
19 15 18 ar
20 16 19 ar
21 16 24 1
22 17 19 ar
23 17 20 ar
24 18 20 ar
25 21 25 1
26 22 26 1
27 24 27 1
28 2 28 1
29 5 29 1
30 5 30 1
31 7 31 1
32 9 32 1
33 9 33 1
34 10 34 1
35 11 35 1
36 11 36 1
37 11 37 1
38 12 38 1
39 12 39 1
40 12 40 1
41 13 41 1
42 13 42 1
43 13 43 1
44 14 44 1
45 14 45 1
46 18 46 1
47 19 47 1
48 20 48 1
49 21 49 1
50 21 50 1
51 22 51 1
52 22 52 1
53 25 53 1
54 25 54 1
55 25 55 1
56 26 56 1
57 26 57 1
58 26 58 1
59 27 59 1
60 27 60 1
61 27 61 1
@<TRIPOS>MOLECULE
FDBD01332
37 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.7288 0.9775 -0.3464 S.2 1 UNK -0.0658
2 O 3.6923 -0.2719 0.5275 O.3 1 UNK -0.4904
3 O1 -5.2772 2.0829 -0.8784 O.co2 1 UNK -0.5440
4 O2 -6.5855 0.2868 -0.4454 O.co2 1 UNK -0.5440
5 N -2.6251 -1.4953 0.4000 N.ar 1 UNK -0.2436
6 N1 2.7635 3.1906 0.6741 N.1 1 UNK -0.1907
7 C 5.7746 -0.1375 -0.6949 C.3 1 UNK -0.0124
8 C1 4.4160 -0.8308 -0.5610 C.3 1 UNK 0.0919
9 C2 6.6210 -0.3218 0.5664 C.3 1 UNK -0.0596
10 C3 6.5229 -0.6636 -1.9178 C.3 1 UNK -0.0596
11 C4 2.3251 -0.2903 0.4348 C.ar 1 UNK 0.1378
12 C5 -0.4497 -0.3865 0.2422 C.ar 1 UNK 0.0086
13 C6 1.5899 0.8910 0.4562 C.ar 1 UNK 0.0939
14 C7 1.6828 -1.5193 0.3180 C.ar 1 UNK -0.0180
15 C8 0.1991 0.8428 0.3596 C.ar 1 UNK -0.0311
16 C9 0.2921 -1.5674 0.2212 C.ar 1 UNK -0.0485
17 C10 -1.8879 -0.4368 0.1427 C.ar 1 UNK 0.1091
18 C11 -3.9536 -1.1748 0.1987 C.ar 1 UNK 0.0549
19 C12 -4.2067 0.1186 -0.2075 C.ar 1 UNK 0.0574
20 C13 -4.9640 -2.2271 0.4332 C.3 1 UNK -0.0212
21 C14 2.2381 2.1610 0.5766 C.1 1 UNK 0.1028
22 C15 -5.4389 0.7720 -0.4998 C.2 1 UNK 0.0800
23 H 5.5967 0.9100 -0.8216 H 1 UNK 0.0328
24 H1 3.8584 -0.6959 -1.4642 H 1 UNK 0.0699
25 H2 4.5694 -1.8746 -0.3828 H 1 UNK 0.0699
26 H3 6.8142 -1.3633 0.7172 H 1 UNK 0.0233
27 H4 6.0925 0.0689 1.4108 H 1 UNK 0.0233
28 H5 7.5481 0.2002 0.4532 H 1 UNK 0.0233
29 H6 6.7057 -1.7113 -1.8006 H 1 UNK 0.0233
30 H7 7.4552 -0.1475 -2.0147 H 1 UNK 0.0233
31 H8 5.9321 -0.5005 -2.7949 H 1 UNK 0.0233
32 H9 2.2334 -2.3920 0.3031 H 1 UNK 0.0655
33 H10 -0.3498 1.7166 0.3750 H 1 UNK 0.0638
34 H11 -0.1879 -2.4768 0.1340 H 1 UNK 0.0625
35 H12 -4.4758 -3.1282 0.7408 H 1 UNK 0.0293
36 H13 -5.5081 -2.4069 -0.4704 H 1 UNK 0.0293
37 H14 -5.6398 -1.9083 1.1990 H 1 UNK 0.0293
@<TRIPOS>BOND
1 1 17 ar
2 1 19 ar
3 2 8 1
4 2 11 1
5 3 22 ar
6 4 22 ar
7 5 17 ar
8 5 18 ar
9 6 21 3
10 7 8 1
11 7 9 1
12 7 10 1
13 11 13 ar
14 11 14 ar
15 12 15 ar
16 12 16 ar
17 12 17 1
18 13 15 ar
19 13 21 1
20 14 16 ar
21 18 19 ar
22 18 20 1
23 19 22 1
24 7 23 1
25 8 24 1
26 8 25 1
27 9 26 1
28 9 27 1
29 9 28 1
30 10 29 1
31 10 30 1
32 10 31 1
33 14 32 1
34 15 33 1
35 16 34 1
36 20 35 1
37 20 36 1
38 20 37 1
@<TRIPOS>MOLECULE
FDBD01333
84 86 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S -1.5029 -2.4651 0.6939 S.O2 1 UNK 0.0403
2 O 4.4462 -4.6823 -0.8745 O.2 1 UNK -0.4590
3 O1 10.7205 0.1277 0.4953 O.3 1 UNK -0.4918
4 O2 4.4784 -0.0438 -0.8586 O.2 1 UNK -0.2865
5 O3 -1.8400 -3.3494 -0.4053 O.2 1 UNK -0.1555
6 O4 -2.4162 -1.4020 1.0644 O.2 1 UNK -0.1555
7 N 14.4152 3.2983 0.2889 N.4 1 UNK 0.2353
8 N1 -0.0693 -1.8249 0.4279 N.pl3 1 UNK -0.2209
9 C 14.6518 4.7423 0.1414 C.3 1 UNK -0.0319
10 C1 15.3367 2.7383 1.2899 C.3 1 UNK -0.0319
11 C2 13.0241 3.0842 0.7145 C.3 1 UNK -0.0288
12 C3 15.8473 4.9849 -0.7989 C.3 1 UNK -0.0128
13 C4 16.6601 2.3358 0.6132 C.3 1 UNK -0.0128
14 C5 12.6467 1.6001 0.5483 C.3 1 UNK 0.0217
15 C6 16.1082 6.4973 -0.9189 C.3 1 UNK -0.0511
16 C7 17.7062 2.0055 1.6934 C.3 1 UNK -0.0511
17 C8 11.1344 1.4832 0.2854 C.3 1 UNK 0.0944
18 C9 5.2788 -3.5954 -0.9843 C.ar 1 UNK 0.1171
19 C10 4.6565 -2.3813 -0.6825 C.ar 1 UNK 0.0709
20 C11 6.7325 -3.7448 -1.4186 C.3 1 UNK 0.0062
21 C12 3.3368 -2.7208 -0.4239 C.ar 1 UNK 0.0331
22 C13 7.4683 -4.6679 -0.4302 C.3 1 UNK -0.0464
23 C14 17.2923 6.7374 -1.8735 C.3 1 UNK -0.0651
24 C15 19.0279 1.5935 1.0194 C.3 1 UNK -0.0651
25 C16 3.2538 -4.1014 -0.5439 C.ar 1 UNK 0.1360
26 C17 5.2280 -0.9814 -0.6398 C.2 1 UNK 0.1970
27 C18 8.9879 -4.5175 -0.6259 C.3 1 UNK -0.0555
28 C19 2.2386 -1.9248 -0.0972 C.ar 1 UNK -0.0279
29 C20 6.6789 -0.6920 -0.3266 C.ar 1 UNK 0.0226
30 C21 1.0152 -2.5695 0.1129 C.ar 1 UNK 0.0485
31 C22 9.3749 -0.1291 0.2271 C.ar 1 UNK 0.1205
32 C23 2.0357 -4.7482 -0.3307 C.ar 1 UNK -0.0169
33 C24 0.9244 -3.9637 -0.0038 C.ar 1 UNK -0.0358
34 C25 7.2111 0.5671 -0.6181 C.ar 1 UNK -0.0475
35 C26 7.4971 -1.6584 0.2637 C.ar 1 UNK -0.0475
36 C27 8.5513 0.8486 -0.3409 C.ar 1 UNK -0.0193
37 C28 8.8407 -1.3841 0.5290 C.ar 1 UNK -0.0193
38 C29 9.7263 -5.3757 0.4177 C.3 1 UNK -0.0653
39 C30 -1.1628 -3.4568 2.1581 C.3 1 UNK 0.0736
40 H 14.5782 2.8309 -0.6030 H 1 UNK 0.2033
41 H1 0.0318 -0.8479 0.4954 H 1 UNK 0.1733
42 H2 14.8631 5.1669 1.1006 H 1 UNK 0.0814
43 H3 13.7789 5.2015 -0.2734 H 1 UNK 0.0814
44 H4 14.8911 1.8758 1.7397 H 1 UNK 0.0814
45 H5 15.5335 3.4753 2.0403 H 1 UNK 0.0814
46 H6 12.3731 3.6850 0.1144 H 1 UNK 0.0815
47 H7 12.9246 3.3596 1.7437 H 1 UNK 0.0815
48 H8 15.6275 4.5832 -1.7660 H 1 UNK 0.0317
49 H9 16.7165 4.5038 -0.4016 H 1 UNK 0.0317
50 H10 17.0134 3.1457 0.0098 H 1 UNK 0.0317
51 H11 16.4995 1.4765 -0.0038 H 1 UNK 0.0317
52 H12 12.8961 1.0662 1.4414 H 1 UNK 0.0350
53 H13 13.1860 1.1845 -0.2771 H 1 UNK 0.0350
54 H14 16.3406 6.8972 0.0460 H 1 UNK 0.0264
55 H15 15.2349 6.9814 -1.3035 H 1 UNK 0.0264
56 H16 17.3495 1.2001 2.3009 H 1 UNK 0.0264
57 H17 17.8715 2.8677 2.3051 H 1 UNK 0.0264
58 H18 10.6043 2.1267 0.9561 H 1 UNK 0.0698
59 H19 10.9228 1.7704 -0.7234 H 1 UNK 0.0698
60 H20 7.2031 -2.7839 -1.4278 H 1 UNK 0.0344
61 H21 6.7708 -4.1687 -2.4003 H 1 UNK 0.0344
62 H22 7.1838 -5.6835 -0.6105 H 1 UNK 0.0269
63 H23 7.2083 -4.3986 0.5722 H 1 UNK 0.0269
64 H24 18.1650 6.2530 -1.4881 H 1 UNK 0.0230
65 H25 17.4754 7.7883 -1.9574 H 1 UNK 0.0230
66 H26 17.0593 6.3378 -2.8383 H 1 UNK 0.0230
67 H27 18.8627 0.7313 0.4077 H 1 UNK 0.0230
68 H28 19.7548 1.3641 1.7703 H 1 UNK 0.0230
69 H29 19.3846 2.3988 0.4119 H 1 UNK 0.0230
70 H30 9.2636 -3.4909 -0.5032 H 1 UNK 0.0263
71 H31 9.2552 -4.8431 -1.6095 H 1 UNK 0.0263
72 H32 2.3255 -0.8999 -0.0138 H 1 UNK 0.0644
73 H33 1.9571 -5.7740 -0.4117 H 1 UNK 0.0655
74 H34 0.0142 -4.4232 0.1556 H 1 UNK 0.0638
75 H35 6.6110 1.2927 -1.0403 H 1 UNK 0.0626
76 H36 7.1057 -2.5821 0.5056 H 1 UNK 0.0626
77 H37 8.9353 1.7820 -0.5562 H 1 UNK 0.0654
78 H38 9.4407 -2.1109 0.9494 H 1 UNK 0.0654
79 H39 9.4588 -5.0499 1.4011 H 1 UNK 0.0230
80 H40 10.7826 -5.2714 0.2824 H 1 UNK 0.0230
81 H41 9.4507 -6.4023 0.2948 H 1 UNK 0.0230
82 H42 -2.0563 -3.9602 2.4633 H 1 UNK 0.0482
83 H43 -0.8239 -2.8207 2.9489 H 1 UNK 0.0482
84 H44 -0.4061 -4.1788 1.9320 H 1 UNK 0.0482
@<TRIPOS>BOND
1 1 5 2
2 1 6 2
3 8 1 1
4 1 39 1
5 18 2 ar
6 25 2 ar
7 3 17 1
8 31 3 1
9 26 4 2
10 7 9 1
11 7 10 1
12 11 7 1
13 30 8 1
14 9 12 1
15 10 13 1
16 14 11 1
17 12 15 1
18 13 16 1
19 17 14 1
20 15 23 1
21 16 24 1
22 19 18 ar
23 18 20 1
24 19 21 ar
25 26 19 1
26 20 22 1
27 21 25 ar
28 21 28 ar
29 22 27 1
30 25 32 ar
31 29 26 1
32 27 38 1
33 28 30 ar
34 34 29 ar
35 29 35 ar
36 30 33 ar
37 36 31 ar
38 31 37 ar
39 32 33 ar
40 34 36 ar
41 35 37 ar
42 7 40 1
43 8 41 1
44 9 42 1
45 9 43 1
46 10 44 1
47 10 45 1
48 11 46 1
49 11 47 1
50 12 48 1
51 12 49 1
52 13 50 1
53 13 51 1
54 14 52 1
55 14 53 1
56 15 54 1
57 15 55 1
58 16 56 1
59 16 57 1
60 17 58 1
61 17 59 1
62 20 60 1
63 20 61 1
64 22 62 1
65 22 63 1
66 23 64 1
67 23 65 1
68 23 66 1
69 24 67 1
70 24 68 1
71 24 69 1
72 27 70 1
73 27 71 1
74 28 72 1
75 32 73 1
76 33 74 1
77 34 75 1
78 35 76 1
79 36 77 1
80 37 78 1
81 38 79 1
82 38 80 1
83 38 81 1
84 39 82 1
85 39 83 1
86 39 84 1
@<TRIPOS>MOLECULE
FDBD01334
55 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 7.9385 -1.5298 -1.4084 F 1 UNK -0.2055
2 F1 -7.9387 1.5300 -1.4082 F 1 UNK -0.2055
3 O 3.3596 0.5287 0.8354 O.3 1 UNK -0.4858
4 O1 -3.3596 -0.5287 0.8353 O.3 1 UNK -0.4858
5 O2 2.1729 2.8754 1.7973 O.3 1 UNK -0.3828
6 O3 -2.1726 -2.8757 1.7973 O.3 1 UNK -0.3828
7 N 0.0002 -0.0001 0.9357 N.4 1 UNK 0.2308
8 C 2.5117 1.3401 0.0081 C.3 1 UNK 0.1312
9 C1 -2.5117 -1.3400 0.0079 C.3 1 UNK 0.1312
10 C2 1.4780 1.9894 0.9203 C.3 1 UNK 0.1313
11 C3 -1.4780 -1.9895 0.9200 C.3 1 UNK 0.1313
12 C4 3.3167 2.3999 -0.7417 C.3 1 UNK -0.0090
13 C5 -3.3168 -2.3998 -0.7418 C.3 1 UNK -0.0090
14 C6 0.6990 0.9755 1.7612 C.3 1 UNK -0.0034
15 C7 -0.6985 -0.9759 1.7612 C.3 1 UNK -0.0034
16 C8 4.2974 1.7095 -1.6808 C.3 1 UNK -0.0207
17 C9 -4.2976 -1.7094 -1.6810 C.3 1 UNK -0.0207
18 C10 4.9984 0.5848 -0.9745 C.ar 1 UNK -0.0029
19 C11 -4.9985 -0.5847 -0.9745 C.ar 1 UNK -0.0029
20 C12 4.4911 0.0574 0.2204 C.ar 1 UNK 0.1244
21 C13 -4.4911 -0.0574 0.2203 C.ar 1 UNK 0.1244
22 C14 6.1622 0.0319 -1.5247 C.ar 1 UNK -0.0198
23 C15 -6.1623 -0.0318 -1.5246 C.ar 1 UNK -0.0198
24 C16 5.1615 -0.9798 0.8738 C.ar 1 UNK -0.0169
25 C17 -5.1615 0.9798 0.8738 C.ar 1 UNK -0.0169
26 C18 6.8231 -1.0124 -0.8771 C.ar 1 UNK 0.1239
27 C19 -6.8231 1.0125 -0.8770 C.ar 1 UNK 0.1239
28 C20 6.3251 -1.5152 0.3231 C.ar 1 UNK -0.0230
29 C21 -6.3251 1.5152 0.3233 C.ar 1 UNK -0.0230
30 H 2.6708 3.5232 1.2745 H 1 UNK 0.2102
31 H1 -2.6708 -3.5234 1.2746 H 1 UNK 0.2102
32 H2 0.6773 -0.4850 0.3467 H 1 UNK 0.2015
33 H3 -0.6853 0.4908 0.3616 H 1 UNK 0.2015
34 H4 2.0342 0.7369 -0.7355 H 1 UNK 0.0761
35 H5 -2.0342 -0.7367 -0.7357 H 1 UNK 0.0761
36 H6 0.7648 2.4979 0.3058 H 1 UNK 0.0684
37 H7 -0.7651 -2.4979 0.3050 H 1 UNK 0.0684
38 H8 3.8557 3.0027 -0.0409 H 1 UNK 0.0305
39 H9 2.6547 3.0226 -1.3064 H 1 UNK 0.0305
40 H10 -3.8558 -3.0025 -0.0409 H 1 UNK 0.0305
41 H11 -2.6548 -3.0226 -1.3065 H 1 UNK 0.0305
42 H12 1.3840 0.4588 2.4005 H 1 UNK 0.0841
43 H13 -0.0331 1.5115 2.3284 H 1 UNK 0.0841
44 H14 -1.3832 -0.4594 2.4009 H 1 UNK 0.0841
45 H15 0.0336 -1.5121 2.3281 H 1 UNK 0.0841
46 H16 5.0227 2.4205 -2.0173 H 1 UNK 0.0315
47 H17 3.7570 1.3116 -2.5142 H 1 UNK 0.0315
48 H18 -5.0230 -2.4204 -2.0175 H 1 UNK 0.0315
49 H19 -3.7573 -1.3115 -2.5145 H 1 UNK 0.0315
50 H20 6.5331 0.3995 -2.4149 H 1 UNK 0.0650
51 H21 -6.5333 -0.3994 -2.4147 H 1 UNK 0.0650
52 H22 4.7951 -1.3499 1.7648 H 1 UNK 0.0655
53 H23 -4.7950 1.3499 1.7647 H 1 UNK 0.0655
54 H24 6.8175 -2.2839 0.8044 H 1 UNK 0.0647
55 H25 -6.8175 2.2838 0.8048 H 1 UNK 0.0647
@<TRIPOS>BOND
1 1 26 1
2 2 27 1
3 3 8 1
4 3 20 1
5 4 9 1
6 4 21 1
7 5 10 1
8 6 11 1
9 7 14 1
10 7 15 1
11 8 10 1
12 8 12 1
13 9 11 1
14 9 13 1
15 10 14 1
16 11 15 1
17 12 16 1
18 13 17 1
19 16 18 1
20 17 19 1
21 18 20 ar
22 18 22 ar
23 19 21 ar
24 19 23 ar
25 20 24 ar
26 21 25 ar
27 22 26 ar
28 23 27 ar
29 24 28 ar
30 25 29 ar
31 26 28 ar
32 27 29 ar
33 5 30 1
34 6 31 1
35 7 32 1
36 7 33 1
37 8 34 1
38 9 35 1
39 10 36 1
40 11 37 1
41 12 38 1
42 12 39 1
43 13 40 1
44 13 41 1
45 14 42 1
46 14 43 1
47 15 44 1
48 15 45 1
49 16 46 1
50 16 47 1
51 17 48 1
52 17 49 1
53 22 50 1
54 23 51 1
55 24 52 1
56 25 53 1
57 28 54 1
58 29 55 1
@<TRIPOS>MOLECULE
FDBD01335
79 83 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.5577 -1.3380 -0.1535 O.3 1 UNK -0.4506
2 O1 0.2982 -3.8204 -1.2946 O.2 1 UNK -0.4957
3 O2 1.1322 3.8371 -1.1828 O.3 1 UNK -0.4526
4 O3 2.5061 4.6894 0.6025 O.3 1 UNK -0.4526
5 O4 -1.5020 -1.3946 -2.2535 O.2 1 UNK -0.2476
6 O5 -3.9662 -1.3276 -1.2806 O.3 1 UNK -0.3769
7 O6 -5.3453 -3.0502 0.7152 O.3 1 UNK -0.4678
8 O7 -1.7544 4.0047 -1.0138 O.3 1 UNK -0.3891
9 O8 -4.4750 -1.9504 2.5485 O.2 1 UNK -0.2507
10 N 4.0887 -1.9224 1.0021 N.4 1 UNK 0.2432
11 C 3.0972 -1.7363 -0.0839 C.3 1 UNK 0.0232
12 C1 1.8170 -0.9045 0.2491 C.3 1 UNK 0.0782
13 C2 3.9498 -1.2496 -1.2652 C.3 1 UNK 0.0026
14 C3 0.7357 -1.4337 -0.7254 C.3 1 UNK 0.1719
15 C4 5.2504 -2.5503 0.3259 C.3 1 UNK -0.0308
16 C5 5.2771 -1.9877 -1.0942 C.3 1 UNK -0.0068
17 C6 2.4243 -3.0506 -0.4773 C.2 1 UNK 0.0086
18 C7 2.0161 0.5951 0.3345 C.ar 1 UNK -0.0273
19 C8 4.5648 -0.6928 1.6710 C.3 1 UNK -0.0270
20 C9 1.1522 -2.8593 -0.8390 C.2 1 UNK 0.1402
21 C10 3.5012 0.1661 2.3577 C.3 1 UNK 0.0131
22 C11 2.8263 1.1065 1.3866 C.ar 1 UNK -0.0349
23 C12 1.4167 1.4924 -0.5660 C.ar 1 UNK -0.0121
24 C13 3.0256 2.4918 1.5251 C.ar 1 UNK -0.0125
25 C14 1.6378 2.8453 -0.3988 C.ar 1 UNK 0.1665
26 C15 2.4191 3.3318 0.6179 C.ar 1 UNK 0.1665
27 C16 -1.6088 -1.3278 -1.0348 C.2 1 UNK 0.3404
28 C17 -2.9418 -1.2192 -0.2940 C.3 1 UNK 0.1721
29 C18 0.9290 -5.0916 -1.3450 C.3 1 UNK 0.0785
30 C19 -3.0762 0.1182 0.4642 C.3 1 UNK -0.0129
31 C20 1.6877 5.0036 -0.5426 C.3 1 UNK 0.2332
32 C21 -3.0709 -2.4351 0.6395 C.3 1 UNK 0.0841
33 C22 -3.0054 1.3687 -0.4278 C.3 1 UNK -0.0473
34 C23 -3.1783 2.6466 0.4066 C.3 1 UNK -0.0244
35 C24 -3.0424 3.9570 -0.3966 C.3 1 UNK 0.0605
36 C25 -4.3581 -2.4425 1.4336 C.2 1 UNK 0.3101
37 C26 -4.0872 4.0727 -1.5075 C.3 1 UNK -0.0363
38 C27 -3.1570 5.1596 0.5460 C.3 1 UNK -0.0363
39 C28 -6.6264 -3.1018 1.3508 C.3 1 UNK 0.0817
40 H -3.9119 -0.5728 -1.8874 H 1 UNK 0.2109
41 H1 -1.6569 3.2515 -1.6172 H 1 UNK 0.2101
42 H2 3.6476 -2.4625 1.7465 H 1 UNK 0.2043
43 H3 1.4928 -1.0531 1.2579 H 1 UNK 0.0452
44 H4 4.0951 -0.1905 -1.2182 H 1 UNK 0.0328
45 H5 3.4902 -1.4440 -2.2117 H 1 UNK 0.0328
46 H6 0.6725 -0.9028 -1.6522 H 1 UNK 0.0825
47 H7 5.1339 -3.6136 0.3008 H 1 UNK 0.0815
48 H8 6.1623 -2.3393 0.8444 H 1 UNK 0.0815
49 H9 6.0986 -1.3126 -1.2137 H 1 UNK 0.0319
50 H10 5.3994 -2.7596 -1.8250 H 1 UNK 0.0319
51 H11 2.8931 -3.9699 -0.4652 H 1 UNK 0.0666
52 H12 5.0454 -0.0861 0.9322 H 1 UNK 0.0818
53 H13 5.2082 -1.0290 2.4571 H 1 UNK 0.0818
54 H14 3.9667 0.7416 3.1304 H 1 UNK 0.0365
55 H15 2.7556 -0.4871 2.7607 H 1 UNK 0.0365
56 H16 0.8233 1.1472 -1.3366 H 1 UNK 0.0658
57 H17 3.6111 2.8690 2.2867 H 1 UNK 0.0658
58 H18 0.2338 -5.8207 -1.7055 H 1 UNK 0.0660
59 H19 1.2572 -5.3660 -0.3643 H 1 UNK 0.0660
60 H20 1.7713 -5.0459 -2.0032 H 1 UNK 0.0660
61 H21 -2.2855 0.1755 1.1829 H 1 UNK 0.0298
62 H22 -4.0489 0.1180 0.9101 H 1 UNK 0.0298
63 H23 0.8825 5.6315 -0.2228 H 1 UNK 0.1166
64 H24 2.3171 5.4892 -1.2588 H 1 UNK 0.1166
65 H25 -2.2488 -2.4268 1.3244 H 1 UNK 0.0412
66 H26 -3.0722 -3.3101 0.0237 H 1 UNK 0.0412
67 H27 -3.7834 1.3208 -1.1608 H 1 UNK 0.0267
68 H28 -2.0467 1.3968 -0.9022 H 1 UNK 0.0267
69 H29 -2.4344 2.6471 1.1757 H 1 UNK 0.0293
70 H30 -4.1766 2.6269 0.7911 H 1 UNK 0.0293
71 H31 -4.0046 3.2317 -2.1638 H 1 UNK 0.0257
72 H32 -3.9219 4.9739 -2.0601 H 1 UNK 0.0257
73 H33 -5.0660 4.0934 -1.0758 H 1 UNK 0.0257
74 H34 -2.4249 5.0757 1.3218 H 1 UNK 0.0257
75 H35 -4.1351 5.1812 0.9793 H 1 UNK 0.0257
76 H36 -2.9910 6.0617 -0.0050 H 1 UNK 0.0257
77 H37 -7.3243 -3.5953 0.7071 H 1 UNK 0.0661
78 H38 -6.9663 -2.1069 1.5495 H 1 UNK 0.0661
79 H39 -6.5465 -3.6419 2.2710 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 14 1
2 1 27 1
3 2 20 1
4 2 29 1
5 3 25 1
6 3 31 1
7 4 26 1
8 4 31 1
9 5 27 2
10 6 28 1
11 7 36 1
12 7 39 1
13 8 35 1
14 9 36 2
15 10 11 1
16 10 15 1
17 10 19 1
18 11 12 1
19 11 13 1
20 11 17 1
21 12 14 1
22 12 18 1
23 13 16 1
24 14 20 1
25 15 16 1
26 17 20 2
27 18 22 ar
28 18 23 ar
29 19 21 1
30 21 22 1
31 22 24 ar
32 23 25 ar
33 24 26 ar
34 25 26 ar
35 27 28 1
36 28 30 1
37 28 32 1
38 30 33 1
39 32 36 1
40 33 34 1
41 34 35 1
42 35 37 1
43 35 38 1
44 6 40 1
45 8 41 1
46 10 42 1
47 12 43 1
48 13 44 1
49 13 45 1
50 14 46 1
51 15 47 1
52 15 48 1
53 16 49 1
54 16 50 1
55 17 51 1
56 19 52 1
57 19 53 1
58 21 54 1
59 21 55 1
60 23 56 1
61 24 57 1
62 29 58 1
63 29 59 1
64 29 60 1
65 30 61 1
66 30 62 1
67 31 63 1
68 31 64 1
69 32 65 1
70 32 66 1
71 33 67 1
72 33 68 1
73 34 69 1
74 34 70 1
75 37 71 1
76 37 72 1
77 37 73 1
78 38 74 1
79 38 75 1
80 38 76 1
81 39 77 1
82 39 78 1
83 39 79 1
@<TRIPOS>MOLECULE
FDBD01336
62 66 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 5.9013 -2.8453 -0.5272 F 1 UNK -0.1659
2 F1 4.5230 -4.2964 0.3091 F 1 UNK -0.1659
3 F2 4.3828 -3.7530 -1.7919 F 1 UNK -0.1659
4 O -0.1064 -3.8749 0.7522 O.2 1 UNK -0.2699
5 N 3.6988 1.4314 0.6778 N.4 1 UNK -0.1492
6 N1 0.0003 -1.6146 0.1319 N.am 1 UNK -0.2813
7 N2 -4.8597 -0.3091 0.6335 N.3 1 UNK -0.2834
8 N3 5.1431 3.0957 1.0122 N.4 1 UNK -0.3068
9 N4 -3.2634 1.2327 -0.1284 N.3 1 UNK -0.2142
10 N5 -5.4017 1.9730 0.7005 N.3 1 UNK -0.2226
11 N6 0.1915 1.9437 -2.2793 N.3 1 UNK -0.2626
12 C 3.2236 0.1657 0.3874 C.3 1 UNK 0.2167
13 C1 1.3935 -1.3590 0.1135 C.3 1 UNK 0.0404
14 C2 3.6376 -2.1371 -0.2148 C.3 1 UNK 0.0628
15 C3 1.8516 -0.0856 0.4057 C.3 1 UNK 0.0314
16 C4 4.1166 -0.8601 0.0771 C.3 1 UNK 0.0219
17 C5 2.2657 -2.3884 -0.1967 C.3 1 UNK -0.0284
18 C6 -2.1143 -2.7737 0.3441 C.3 1 UNK 0.0388
19 C7 -4.1867 -1.5356 0.4415 C.3 1 UNK 0.0372
20 C8 -4.8973 -2.7036 0.1646 C.3 1 UNK -0.0292
21 C9 -2.7951 -1.5706 0.5313 C.3 1 UNK -0.0281
22 C10 -0.6635 -2.8109 0.4375 C.2 1 UNK 0.2483
23 C11 2.9475 2.5331 0.9989 C.3 1 UNK 0.1976
24 C12 -2.8250 -3.9416 0.0673 C.3 1 UNK -0.0493
25 C13 -4.2165 -3.9066 -0.0225 C.3 1 UNK -0.0564
26 C14 4.5919 -3.2341 -0.5468 C.3 1 UNK 0.4177
27 C15 5.0131 1.8254 0.7001 C.3 1 UNK 0.2513
28 C16 3.8591 3.5429 1.1997 C.3 1 UNK 0.0818
29 C17 -6.3880 -2.6953 0.0626 C.3 1 UNK -0.0380
30 C18 -4.4912 1.0272 0.3908 C.3 1 UNK 0.2200
31 C19 3.5999 4.9433 1.5669 C.3 1 UNK -0.0186
32 C20 -2.9429 2.5247 -0.3484 C.3 1 UNK 0.0775
33 C21 -1.6290 2.7440 -0.9038 C.3 1 UNK 0.0186
34 C22 -3.7867 3.5815 -0.0735 C.3 1 UNK -0.0174
35 C23 -5.0156 3.2423 0.4550 C.3 1 UNK 0.0332
36 C24 -0.9191 3.9083 -0.6301 C.3 1 UNK -0.0497
37 C25 -1.0342 1.8012 -1.7272 C.3 1 UNK 0.0367
38 C26 0.3449 4.0913 -1.1798 C.3 1 UNK -0.0430
39 C27 0.8509 3.0880 -1.9905 C.3 1 UNK 0.0276
40 H -0.5775 -0.8521 -0.1004 H 1 UNK 0.1551
41 H1 -5.7635 -0.4083 1.0110 H 1 UNK 0.1550
42 H2 5.9773 3.6122 1.0935 H 1 UNK 0.1707
43 H3 1.1857 0.6690 0.6344 H 1 UNK 0.0702
44 H4 5.1316 -0.6741 0.0635 H 1 UNK 0.0689
45 H5 1.9049 -3.3310 -0.4121 H 1 UNK 0.0642
46 H6 -2.2693 -0.7066 0.7362 H 1 UNK 0.0644
47 H7 1.9199 2.5916 1.0737 H 1 UNK 0.1400
48 H8 -2.3212 -4.8316 -0.0711 H 1 UNK 0.0625
49 H9 -4.7423 -4.7707 -0.2273 H 1 UNK 0.0621
50 H10 5.8065 1.1979 0.4958 H 1 UNK 0.1603
51 H11 -6.7515 -1.7031 0.2307 H 1 UNK 0.0278
52 H12 -6.7995 -3.3552 0.7976 H 1 UNK 0.0278
53 H13 -6.6805 -3.0217 -0.9135 H 1 UNK 0.0278
54 H14 4.5284 5.4693 1.6451 H 1 UNK 0.0294
55 H15 3.0906 4.9770 2.5073 H 1 UNK 0.0294
56 H16 2.9921 5.4024 0.8155 H 1 UNK 0.0294
57 H17 -3.5164 4.5614 -0.2515 H 1 UNK 0.0654
58 H18 -5.6772 4.0031 0.6751 H 1 UNK 0.0831
59 H19 -1.3290 4.6337 -0.0212 H 1 UNK 0.0625
60 H20 -1.5596 0.9368 -1.9315 H 1 UNK 0.0836
61 H21 0.8890 4.9474 -0.9900 H 1 UNK 0.0633
62 H22 1.7890 3.2226 -2.3990 H 1 UNK 0.0829
@<TRIPOS>BOND
1 1 26 1
2 2 26 1
3 3 26 1
4 4 22 2
5 5 12 1
6 5 23 1
7 5 27 1
8 6 13 1
9 6 22 am
10 7 19 1
11 7 30 1
12 8 27 1
13 8 28 1
14 9 30 1
15 9 32 1
16 10 30 1
17 10 35 1
18 11 37 1
19 11 39 1
20 12 15 1
21 12 16 1
22 13 15 1
23 13 17 1
24 14 16 1
25 14 17 1
26 14 26 1
27 18 21 1
28 18 22 1
29 18 24 1
30 19 20 1
31 19 21 1
32 20 25 1
33 20 29 1
34 23 28 1
35 24 25 1
36 28 31 1
37 32 33 1
38 32 34 1
39 33 36 1
40 33 37 1
41 34 35 1
42 36 38 1
43 38 39 1
44 6 40 1
45 7 41 1
46 8 42 1
47 15 43 1
48 16 44 1
49 17 45 1
50 21 46 1
51 23 47 1
52 24 48 1
53 25 49 1
54 27 50 1
55 29 51 1
56 29 52 1
57 29 53 1
58 31 54 1
59 31 55 1
60 31 56 1
61 34 57 1
62 35 58 1
63 36 59 1
64 37 60 1
65 38 61 1
66 39 62 1
@<TRIPOS>MOLECULE
FDBD01337
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -3.9872 0.8218 0.4880 Cl 1 UNK -0.0835
2 N 3.0809 -0.1473 0.4195 N.4 1 UNK 0.2276
3 C 1.1794 1.2771 -0.4290 C.3 1 UNK 0.0217
4 C1 -0.0545 0.3953 -0.2505 C.ar 1 UNK -0.0348
5 C2 2.2228 1.0110 0.6789 C.3 1 UNK -0.0270
6 C3 0.0623 -1.0090 -0.3516 C.ar 1 UNK -0.0386
7 C4 1.3922 -1.6758 -0.6080 C.3 1 UNK 0.0129
8 C5 2.3968 -1.4343 0.5183 C.3 1 UNK -0.0296
9 C6 0.8875 2.7862 -0.4847 C.3 1 UNK -0.0535
10 C7 -1.3268 0.9359 0.0131 C.ar 1 UNK -0.0395
11 C8 -1.0779 -1.8200 -0.2049 C.ar 1 UNK -0.0567
12 C9 -2.4495 0.1184 0.1611 C.ar 1 UNK 0.0413
13 C10 -2.3260 -1.2595 0.0498 C.ar 1 UNK -0.0431
14 H 3.8439 -0.1380 1.0964 H 1 UNK 0.2014
15 H1 3.4055 -0.0614 -0.5437 H 1 UNK 0.2014
16 H2 1.5666 0.9991 -1.3870 H 1 UNK 0.0398
17 H3 2.8445 1.8770 0.7714 H 1 UNK 0.0820
18 H4 1.6776 0.7994 1.5749 H 1 UNK 0.0820
19 H5 1.7993 -1.2897 -1.5191 H 1 UNK 0.0365
20 H6 1.2201 -2.7301 -0.6686 H 1 UNK 0.0365
21 H7 1.8750 -1.4702 1.4517 H 1 UNK 0.0817
22 H8 3.1445 -2.1960 0.4434 H 1 UNK 0.0817
23 H9 0.4965 3.1089 0.4576 H 1 UNK 0.0237
24 H10 0.1707 2.9827 -1.2544 H 1 UNK 0.0237
25 H11 1.7923 3.3169 -0.6960 H 1 UNK 0.0237
26 H12 -1.4326 1.9589 0.0989 H 1 UNK 0.0635
27 H13 -0.9875 -2.8447 -0.2873 H 1 UNK 0.0621
28 H14 -3.1550 -1.8650 0.1553 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 12 1
2 2 5 1
3 2 8 1
4 3 4 1
5 3 5 1
6 3 9 1
7 4 6 ar
8 4 10 ar
9 6 7 1
10 6 11 ar
11 7 8 1
12 10 12 ar
13 11 13 ar
14 12 13 ar
15 2 14 1
16 2 15 1
17 3 16 1
18 5 17 1
19 5 18 1
20 7 19 1
21 7 20 1
22 8 21 1
23 8 22 1
24 9 23 1
25 9 24 1
26 9 25 1
27 10 26 1
28 11 27 1
29 13 28 1
@<TRIPOS>MOLECULE
FDBD01338
48 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.4518 1.7245 2.1907 O.3 1 UNK -0.3883
2 O1 2.1725 -1.9599 -0.2274 O.2 1 UNK -0.2697
3 N -0.3537 -1.1996 -0.1937 N.4 1 UNK 0.2380
4 N1 3.0675 0.1718 -0.3340 N.am 1 UNK -0.2813
5 N2 5.3956 -1.0926 1.8535 N.1 1 UNK -0.1946
6 C -1.7055 -0.6443 -0.1784 C.3 1 UNK -0.0081
7 C1 -3.3011 0.8614 1.0724 C.3 1 UNK 0.0720
8 C2 -3.3948 0.7509 -1.4429 C.3 1 UNK -0.0328
9 C3 -4.1679 -1.2139 -0.0621 C.3 1 UNK -0.0328
10 C4 -1.8743 0.2822 1.0439 C.3 1 UNK 0.0220
11 C5 -1.9690 0.1697 -1.4657 C.3 1 UNK -0.0038
12 C6 -2.7393 -1.7888 -0.0874 C.3 1 UNK -0.0038
13 C7 -3.5483 1.6637 -0.2161 C.3 1 UNK -0.0207
14 C8 -4.3188 -0.2895 1.1564 C.3 1 UNK -0.0207
15 C9 -4.4095 -0.4014 -1.3460 C.3 1 UNK -0.0468
16 C10 0.6392 -0.1386 -0.2647 C.3 1 UNK 0.0449
17 C11 2.0229 -0.7377 -0.2754 C.2 1 UNK 0.2617
18 C12 4.4662 -0.2418 -0.4569 C.3 1 UNK 0.1131
19 C13 2.9375 1.6264 -0.3921 C.3 1 UNK 0.0162
20 C14 5.1839 1.0271 -0.9203 C.3 1 UNK -0.0196
21 C15 4.3627 2.1480 -0.2888 C.3 1 UNK -0.0345
22 C16 4.9858 -0.7175 0.8349 C.1 1 UNK 0.0851
23 H -2.8073 2.4470 2.1307 H 1 UNK 0.2102
24 H1 -0.2513 -1.8084 -1.0056 H 1 UNK 0.2024
25 H2 -0.2072 -1.7278 0.6665 H 1 UNK 0.2024
26 H3 -3.5705 1.3129 -2.3363 H 1 UNK 0.0304
27 H4 -4.8776 -2.0123 -0.0008 H 1 UNK 0.0304
28 H5 -1.1678 1.0834 0.9816 H 1 UNK 0.0351
29 H6 -1.7059 -0.2813 1.9378 H 1 UNK 0.0351
30 H7 -1.8612 -0.4697 -2.3168 H 1 UNK 0.0325
31 H8 -1.2646 0.9732 -1.5219 H 1 UNK 0.0325
32 H9 -2.5680 -2.3495 0.8077 H 1 UNK 0.0325
33 H10 -2.6334 -2.4238 -0.9420 H 1 UNK 0.0325
34 H11 -2.8386 2.4621 -0.2778 H 1 UNK 0.0296
35 H12 -4.5416 2.0610 -0.1967 H 1 UNK 0.0296
36 H13 -5.3096 0.1141 1.1745 H 1 UNK 0.0296
37 H14 -4.1401 -0.8523 2.0487 H 1 UNK 0.0296
38 H15 -4.2994 -1.0420 -2.1959 H 1 UNK 0.0271
39 H16 -5.3989 0.0052 -1.3215 H 1 UNK 0.0271
40 H17 0.5358 0.5028 0.5855 H 1 UNK 0.0912
41 H18 0.4907 0.4265 -1.1611 H 1 UNK 0.0912
42 H19 4.6038 -1.0561 -1.1372 H 1 UNK 0.0659
43 H20 2.3449 1.9848 0.4235 H 1 UNK 0.0465
44 H21 2.4516 1.9532 -1.2877 H 1 UNK 0.0465
45 H22 5.1778 1.1025 -1.9876 H 1 UNK 0.0294
46 H23 6.2147 1.0522 -0.6345 H 1 UNK 0.0294
47 H24 4.6430 2.3020 0.7323 H 1 UNK 0.0281
48 H25 4.5016 3.0945 -0.7681 H 1 UNK 0.0281
@<TRIPOS>BOND
1 1 7 1
2 2 17 2
3 3 6 1
4 3 16 1
5 4 17 am
6 4 18 1
7 4 19 1
8 5 22 3
9 6 10 1
10 6 11 1
11 6 12 1
12 7 10 1
13 7 13 1
14 7 14 1
15 8 11 1
16 8 13 1
17 8 15 1
18 9 12 1
19 9 14 1
20 9 15 1
21 16 17 1
22 18 20 1
23 18 22 1
24 19 21 1
25 20 21 1
26 1 23 1
27 3 24 1
28 3 25 1
29 8 26 1
30 9 27 1
31 10 28 1
32 10 29 1
33 11 30 1
34 11 31 1
35 12 32 1
36 12 33 1
37 13 34 1
38 13 35 1
39 14 36 1
40 14 37 1
41 15 38 1
42 15 39 1
43 16 40 1
44 16 41 1
45 18 42 1
46 19 43 1
47 19 44 1
48 20 45 1
49 20 46 1
50 21 47 1
51 21 48 1
@<TRIPOS>MOLECULE
FDBD01339
106 114 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 10.9196 0.5855 -0.7991 O.3 1 UNK -0.4671
2 O1 9.5638 0.8829 -2.5749 O.2 1 UNK -0.2496
3 O2 3.3304 0.5104 3.1800 O.3 1 UNK -0.4948
4 O3 3.4793 0.4314 -0.2615 O.3 1 UNK -0.4676
5 O4 4.1438 -0.3100 -2.2860 O.2 1 UNK -0.2503
6 N 8.4106 4.7090 -0.9813 N.4 1 UNK 0.2391
7 N1 7.8846 0.4822 0.1032 N.4 1 UNK -0.3566
8 N2 3.2725 -3.0814 -2.5341 N.4 1 UNK 0.2391
9 N3 5.7494 -3.7868 2.8383 N.4 1 UNK -0.3572
10 C 8.8798 3.5180 -1.7241 C.3 1 UNK 0.0037
11 C1 9.3284 2.3933 -0.7426 C.3 1 UNK 0.1503
12 C2 10.7023 4.4361 -0.0990 C.3 1 UNK 0.0012
13 C3 10.0977 4.0593 -2.5171 C.3 1 UNK 0.0037
14 C4 10.3402 2.9829 0.2706 C.3 1 UNK -0.0187
15 C5 11.2362 4.4502 -1.5469 C.3 1 UNK -0.0374
16 C6 9.4060 5.2708 -0.0447 C.3 1 UNK -0.0286
17 C7 8.1460 1.8044 0.0315 C.3 1 UNK 0.0429
18 C8 7.0502 4.6573 -0.4206 C.3 1 UNK -0.0274
19 C9 10.6102 3.1259 -3.6316 C.3 1 UNK -0.0479
20 C10 7.1733 2.4863 0.7658 C.3 1 UNK -0.0127
21 C11 9.9468 1.2204 -1.4647 C.2 1 UNK 0.3244
22 C12 7.0561 3.9891 0.9651 C.3 1 UNK 0.0150
23 C13 6.3168 1.5172 1.2811 C.3 1 UNK 0.0068
24 C14 6.7814 0.2837 0.8466 C.3 1 UNK 0.0475
25 C15 11.6722 3.8491 -4.4808 C.3 1 UNK -0.0648
26 C16 5.1829 1.6296 2.0839 C.3 1 UNK -0.0102
27 C17 6.1220 -0.8952 1.1880 C.3 1 UNK -0.0305
28 C18 4.9329 -0.7890 1.9211 C.3 1 UNK 0.0051
29 C19 4.1032 -2.0504 2.1901 C.3 1 UNK 0.0287
30 C20 2.6608 -2.3842 0.1630 C.3 1 UNK 0.0041
31 C21 4.4857 0.4548 2.3964 C.3 1 UNK 0.1246
32 C22 2.6837 -1.8419 1.5900 C.3 1 UNK -0.0330
33 C23 3.9594 -1.9039 -0.5181 C.3 1 UNK 0.1059
34 C24 4.3474 -2.9931 -1.5125 C.3 1 UNK -0.0030
35 C25 11.4545 -0.5186 -1.5413 C.3 1 UNK 0.0817
36 C26 4.9446 -3.3167 1.8597 C.3 1 UNK 0.0280
37 C27 4.5191 -4.2841 -0.6793 C.3 1 UNK 0.0186
38 C28 1.6166 -2.1451 -0.8811 C.2 1 UNK -0.0252
39 C29 5.1340 -4.1525 0.7333 C.3 1 UNK -0.0132
40 C30 1.8466 -2.9487 -2.1376 C.3 1 UNK -0.0097
41 C31 6.1280 -5.0619 1.0900 C.3 1 UNK 0.0033
42 C32 3.8733 -0.5206 -1.1134 C.2 1 UNK 0.3160
43 C33 6.4909 -4.8174 2.4048 C.3 1 UNK 0.0469
44 C34 3.4516 -4.2253 -3.4414 C.3 1 UNK -0.0425
45 C35 0.5844 -1.3063 -0.7529 C.2 1 UNK -0.0826
46 C36 6.7266 -6.0814 0.3484 C.3 1 UNK -0.0523
47 C37 2.8579 1.8290 3.4825 C.3 1 UNK 0.0788
48 C38 7.4658 -5.5730 3.0566 C.3 1 UNK -0.0378
49 C39 0.3467 -0.4822 0.4798 C.3 1 UNK -0.0464
50 C40 7.7084 -6.8460 0.9888 C.3 1 UNK -0.0611
51 C41 8.0711 -6.5970 2.3193 C.3 1 UNK -0.0598
52 C42 3.4411 1.7271 -0.8732 C.3 1 UNK 0.0817
53 H 8.3123 5.3867 -1.7373 H 1 UNK 0.2037
54 H1 8.4186 -0.2269 -0.3226 H 1 UNK 0.1656
55 H2 3.4337 -2.1941 -3.0106 H 1 UNK 0.2037
56 H3 5.7867 -3.4203 3.7513 H 1 UNK 0.1656
57 H4 8.1231 3.0855 -2.3448 H 1 UNK 0.0869
58 H5 11.4377 4.8314 0.5702 H 1 UNK 0.0353
59 H6 9.7464 4.9288 -3.0323 H 1 UNK 0.0356
60 H7 11.2293 2.3877 0.2651 H 1 UNK 0.0286
61 H8 9.8941 2.9775 1.2432 H 1 UNK 0.0286
62 H9 12.0395 3.7493 -1.6381 H 1 UNK 0.0274
63 H10 11.5907 5.4306 -1.7879 H 1 UNK 0.0274
64 H11 9.0106 5.2490 0.9493 H 1 UNK 0.0817
65 H12 9.6236 6.2807 -0.3235 H 1 UNK 0.0817
66 H13 6.4206 4.0954 -1.0785 H 1 UNK 0.0818
67 H14 6.6831 5.6571 -0.3180 H 1 UNK 0.0818
68 H15 9.7912 2.8395 -4.2578 H 1 UNK 0.0267
69 H16 11.0494 2.2575 -3.1868 H 1 UNK 0.0267
70 H17 6.1467 4.2165 1.4810 H 1 UNK 0.0366
71 H18 7.8782 4.3506 1.5469 H 1 UNK 0.0366
72 H19 11.2390 4.7190 -4.9286 H 1 UNK 0.0230
73 H20 12.0245 3.1911 -5.2475 H 1 UNK 0.0230
74 H21 12.4910 4.1397 -3.8562 H 1 UNK 0.0230
75 H22 4.8675 2.5469 2.4362 H 1 UNK 0.0661
76 H23 6.4969 -1.8157 0.9102 H 1 UNK 0.0642
77 H24 3.8784 -2.2401 3.2189 H 1 UNK 0.0413
78 H25 2.4649 -3.4052 0.4160 H 1 UNK 0.0358
79 H26 2.4483 -0.7982 1.5806 H 1 UNK 0.0281
80 H27 1.9609 -2.3604 2.1846 H 1 UNK 0.0281
81 H28 4.7334 -1.7736 0.2091 H 1 UNK 0.0476
82 H29 5.2582 -2.8037 -2.0412 H 1 UNK 0.0863
83 H30 12.2255 -0.9922 -0.9702 H 1 UNK 0.0661
84 H31 11.8617 -0.1636 -2.4649 H 1 UNK 0.0661
85 H32 10.6754 -1.2239 -1.7426 H 1 UNK 0.0661
86 H33 5.1461 -4.9452 -1.2402 H 1 UNK 0.0369
87 H34 3.5210 -4.6298 -0.5082 H 1 UNK 0.0369
88 H35 1.4503 -3.9305 -1.9832 H 1 UNK 0.0864
89 H36 1.3594 -2.4195 -2.9297 H 1 UNK 0.0864
90 H37 3.2747 -5.1354 -2.9072 H 1 UNK 0.0778
91 H38 4.4511 -4.2245 -3.8234 H 1 UNK 0.0778
92 H39 2.7593 -4.1481 -4.2536 H 1 UNK 0.0778
93 H40 -0.0804 -1.2208 -1.5376 H 1 UNK 0.0571
94 H41 6.4567 -6.2638 -0.6308 H 1 UNK 0.0624
95 H42 1.9748 1.7624 4.0830 H 1 UNK 0.0660
96 H43 2.6323 2.3446 2.5724 H 1 UNK 0.0660
97 H44 3.6137 2.3646 4.0179 H 1 UNK 0.0660
98 H45 7.7284 -5.3856 4.0369 H 1 UNK 0.0638
99 H46 1.1161 -0.6817 1.1961 H 1 UNK 0.0272
100 H47 -0.6050 -0.7340 0.8991 H 1 UNK 0.0272
101 H48 0.3596 0.5563 0.2225 H 1 UNK 0.0272
102 H49 8.1742 -7.6078 0.4713 H 1 UNK 0.0618
103 H50 8.7980 -7.1795 2.7636 H 1 UNK 0.0618
104 H51 3.1213 2.4518 -0.1539 H 1 UNK 0.0661
105 H52 2.7558 1.7136 -1.6948 H 1 UNK 0.0661
106 H53 4.4177 1.9832 -1.2275 H 1 UNK 0.0661
@<TRIPOS>BOND
1 21 1 1
2 1 35 1
3 21 2 2
4 31 3 1
5 3 47 1
6 42 4 1
7 4 52 1
8 42 5 2
9 10 6 1
10 6 16 1
11 18 6 1
12 7 17 1
13 24 7 1
14 34 8 1
15 8 40 1
16 8 44 1
17 36 9 1
18 9 43 1
19 11 10 1
20 10 13 1
21 11 14 1
22 17 11 1
23 11 21 1
24 14 12 1
25 12 15 1
26 12 16 1
27 13 15 1
28 13 19 1
29 20 17 1
30 22 18 1
31 19 25 1
32 20 22 1
33 23 20 1
34 24 23 1
35 26 23 1
36 27 24 1
37 31 26 1
38 28 27 1
39 29 28 1
40 28 31 1
41 32 29 1
42 29 36 1
43 30 32 1
44 33 30 1
45 30 38 1
46 33 34 1
47 33 42 1
48 34 37 1
49 36 39 1
50 37 39 1
51 38 40 1
52 38 45 2
53 39 41 1
54 41 43 1
55 41 46 1
56 43 48 1
57 45 49 1
58 46 50 1
59 48 51 1
60 50 51 1
61 6 53 1
62 7 54 1
63 8 55 1
64 9 56 1
65 10 57 1
66 12 58 1
67 13 59 1
68 14 60 1
69 14 61 1
70 15 62 1
71 15 63 1
72 16 64 1
73 16 65 1
74 18 66 1
75 18 67 1
76 19 68 1
77 19 69 1
78 22 70 1
79 22 71 1
80 25 72 1
81 25 73 1
82 25 74 1
83 26 75 1
84 27 76 1
85 29 77 1
86 30 78 1
87 32 79 1
88 32 80 1
89 33 81 1
90 34 82 1
91 35 83 1
92 35 84 1
93 35 85 1
94 37 86 1
95 37 87 1
96 40 88 1
97 40 89 1
98 44 90 1
99 44 91 1
100 44 92 1
101 45 93 1
102 46 94 1
103 47 95 1
104 47 96 1
105 47 97 1
106 48 98 1
107 49 99 1
108 49 100 1
109 49 101 1
110 50 102 1
111 51 103 1
112 52 104 1
113 52 105 1
114 52 106 1
@<TRIPOS>MOLECULE
FDBD01340
40 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6216 1.3156 -1.0983 O.3 1 UNK -0.3834
2 O1 -3.3119 0.6441 -0.9576 O.3 1 UNK -0.3862
3 O2 -0.5355 -3.0665 0.2996 O.3 1 UNK -0.3835
4 O3 -3.1481 -2.0680 -0.2168 O.3 1 UNK -0.3864
5 O4 -0.5320 3.3960 0.6917 O.3 1 UNK -0.3921
6 O5 2.3837 0.3792 -2.5185 O.3 1 UNK -0.3894
7 O6 4.2379 0.2568 1.2757 O.3 1 UNK -0.3894
8 N 1.1230 -0.8626 -0.3432 N.4 1 UNK 0.2366
9 C -1.2211 1.1633 0.1924 C.3 1 UNK 0.1223
10 C1 0.2727 -0.8397 0.8519 C.3 1 UNK 0.0097
11 C2 -0.1749 0.5962 1.1768 C.3 1 UNK 0.0264
12 C3 -2.4160 0.1966 0.0622 C.3 1 UNK 0.1146
13 C4 -0.9483 -1.7615 0.7065 C.3 1 UNK 0.1259
14 C5 -1.9864 -1.2337 -0.2875 C.3 1 UNK 0.1148
15 C6 -1.6686 2.5564 0.6497 C.3 1 UNK 0.0757
16 C7 2.3062 -0.0432 -0.1437 C.3 1 UNK 0.0249
17 C8 3.1557 -0.0763 -1.4142 C.3 1 UNK 0.0890
18 C9 3.0850 -0.5526 1.0731 C.3 1 UNK 0.0890
19 H -0.3249 0.4504 -1.4211 H 1 UNK 0.2104
20 H1 -3.6000 1.5491 -0.7605 H 1 UNK 0.2100
21 H2 0.1227 -3.4072 0.9254 H 1 UNK 0.2102
22 H3 -3.8161 -1.7458 -0.8420 H 1 UNK 0.2100
23 H4 -0.7963 4.2838 0.9796 H 1 UNK 0.2095
24 H5 2.9254 0.3570 -3.3228 H 1 UNK 0.2097
25 H6 4.7293 -0.0676 2.0465 H 1 UNK 0.2097
26 H7 0.5949 -0.5013 -1.1375 H 1 UNK 0.2022
27 H8 1.4144 -1.8237 -0.5215 H 1 UNK 0.2022
28 H9 0.8617 -1.2097 1.6650 H 1 UNK 0.0878
29 H10 -0.5985 0.6029 2.1594 H 1 UNK 0.0350
30 H11 0.6931 1.2171 1.0994 H 1 UNK 0.0350
31 H12 -2.8940 0.1884 1.0195 H 1 UNK 0.0650
32 H13 -1.4135 -1.7966 1.6694 H 1 UNK 0.0677
33 H14 -1.5505 -1.2392 -1.2647 H 1 UNK 0.0648
34 H15 -2.3847 2.9511 -0.0405 H 1 UNK 0.0587
35 H16 -2.1207 2.4991 1.6178 H 1 UNK 0.0587
36 H17 2.0299 0.9724 0.0489 H 1 UNK 0.0896
37 H18 4.0074 0.5592 -1.2893 H 1 UNK 0.0614
38 H19 3.4799 -1.0793 -1.5979 H 1 UNK 0.0614
39 H20 2.4604 -0.5060 1.9406 H 1 UNK 0.0614
40 H21 3.3872 -1.5648 0.9030 H 1 UNK 0.0614
@<TRIPOS>BOND
1 1 9 1
2 2 12 1
3 3 13 1
4 4 14 1
5 5 15 1
6 6 17 1
7 7 18 1
8 8 10 1
9 8 16 1
10 9 11 1
11 9 12 1
12 9 15 1
13 10 11 1
14 10 13 1
15 12 14 1
16 13 14 1
17 16 17 1
18 16 18 1
19 1 19 1
20 2 20 1
21 3 21 1
22 4 22 1
23 5 23 1
24 6 24 1
25 7 25 1
26 8 26 1
27 8 27 1
28 10 28 1
29 11 29 1
30 11 30 1
31 12 31 1
32 13 32 1
33 14 33 1
34 15 34 1
35 15 35 1
36 16 36 1
37 17 37 1
38 17 38 1
39 18 39 1
40 18 40 1
@<TRIPOS>MOLECULE
FDBD01341
29 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 5.0099 -0.3248 -0.2383 S.3 1 UNK -0.1286
2 O -1.0852 2.4700 0.1660 O.2 1 UNK -0.2801
3 O1 -2.8428 -3.0466 -0.1673 O.2 1 UNK -0.1528
4 N -1.5106 -1.0837 -0.0767 N.am 1 UNK -0.0754
5 N1 -3.7333 -0.8524 0.0112 N.am 1 UNK -0.0820
6 C -1.8229 0.2493 0.0230 C.2 1 UNK 0.3211
7 C1 -3.1559 0.3982 0.0765 C.2 1 UNK 0.2555
8 C2 -0.7932 1.2726 0.0571 C.2 1 UNK 0.2624
9 C3 0.6442 0.8769 -0.0161 C.ar 1 UNK 0.0286
10 C4 -2.7137 -1.8354 -0.0885 C.2 1 UNK 0.6608
11 C5 -4.0076 1.6061 0.1842 C.3 1 UNK 0.0272
12 C6 1.2393 0.7821 -1.2531 C.ar 1 UNK -0.0497
13 C7 1.3180 0.6223 1.1563 C.ar 1 UNK -0.0497
14 C8 3.2935 0.1475 -0.1509 C.ar 1 UNK 0.0077
15 C9 2.5826 0.4123 -1.3214 C.ar 1 UNK -0.0477
16 C10 2.6613 0.2526 1.0879 C.ar 1 UNK -0.0477
17 C11 4.9164 -1.9472 0.5501 C.3 1 UNK -0.0135
18 H -0.6011 -1.4568 -0.1311 H 1 UNK 0.4544
19 H1 -4.7005 -1.0349 0.0307 H 1 UNK 0.4539
20 H2 -5.0375 1.3162 0.1988 H 1 UNK 0.0338
21 H3 -3.8287 2.2447 -0.6555 H 1 UNK 0.0338
22 H4 -3.7716 2.1296 1.0871 H 1 UNK 0.0338
23 H5 0.7031 0.9804 -2.1123 H 1 UNK 0.0625
24 H6 0.8396 0.7032 2.0671 H 1 UNK 0.0625
25 H7 3.0504 0.3346 -2.2380 H 1 UNK 0.0629
26 H8 3.1873 0.0568 1.9539 H 1 UNK 0.0629
27 H9 5.8921 -2.3854 0.5811 H 1 UNK 0.0344
28 H10 4.2594 -2.5788 -0.0105 H 1 UNK 0.0344
29 H11 4.5424 -1.8384 1.5467 H 1 UNK 0.0344
@<TRIPOS>BOND
1 1 14 1
2 1 17 1
3 2 8 2
4 3 10 2
5 4 6 1
6 4 10 am
7 5 7 1
8 5 10 am
9 6 7 2
10 6 8 1
11 7 11 1
12 8 9 1
13 9 12 ar
14 9 13 ar
15 12 15 ar
16 13 16 ar
17 14 15 ar
18 14 16 ar
19 4 18 1
20 5 19 1
21 11 20 1
22 11 21 1
23 11 22 1
24 12 23 1
25 13 24 1
26 15 25 1
27 16 26 1
28 17 27 1
29 17 28 1
30 17 29 1
@<TRIPOS>MOLECULE
FDBD01342
52 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 6.1463 3.9013 -0.5809 Cl 1 UNK -0.0835
2 O 0.6977 0.1386 -0.2664 O.3 1 UNK -0.3622
3 O1 -7.1674 1.8859 -1.8338 O.co2 1 UNK -0.5498
4 O2 -7.4835 -0.2947 -1.2823 O.co2 1 UNK -0.5498
5 N -3.2384 0.2154 1.1554 N.4 1 UNK 0.2354
6 N1 2.0798 -1.9767 -1.2946 N.ar 1 UNK -0.2569
7 C -0.4419 -0.2854 0.4707 C.3 1 UNK 0.0696
8 C1 -1.5819 -0.5757 -0.5004 C.3 1 UNK 0.0140
9 C2 -0.8557 0.7990 1.4616 C.3 1 UNK 0.0140
10 C3 -2.8818 -0.8807 0.2431 C.3 1 UNK -0.0295
11 C4 -2.1775 0.4515 2.1451 C.3 1 UNK -0.0295
12 C5 -4.5081 -0.0681 1.8241 C.3 1 UNK -0.0316
13 C6 -5.6196 -0.2569 0.7909 C.3 1 UNK -0.0074
14 C7 1.9059 -0.2366 0.3805 C.3 1 UNK 0.1257
15 C8 -5.8262 0.9815 -0.0759 C.3 1 UNK -0.0084
16 C9 2.9768 0.8065 0.1375 C.ar 1 UNK -0.0129
17 C10 2.3375 -1.6329 -0.0240 C.ar 1 UNK 0.0744
18 C11 3.9534 1.0068 1.0967 C.ar 1 UNK -0.0544
19 C12 2.9529 1.5361 -1.0378 C.ar 1 UNK -0.0544
20 C13 -6.9099 0.7726 -1.1044 C.2 1 UNK 0.0419
21 C14 2.9469 -2.4280 0.9165 C.ar 1 UNK -0.0375
22 C15 4.9387 1.9685 0.8732 C.ar 1 UNK -0.0430
23 C16 3.9383 2.4977 -1.2613 C.ar 1 UNK -0.0430
24 C17 3.3304 -3.7024 0.5139 C.ar 1 UNK -0.0585
25 C18 4.9313 2.7139 -0.3059 C.ar 1 UNK 0.0410
26 C19 2.4666 -3.2225 -1.6495 C.ar 1 UNK 0.0280
27 C20 3.0894 -4.1150 -0.7919 C.ar 1 UNK -0.0436
28 H -3.3434 1.0643 0.5997 H 1 UNK 0.2033
29 H1 -0.2065 -1.1733 1.0194 H 1 UNK 0.0600
30 H2 -1.3193 -1.4196 -1.1036 H 1 UNK 0.0342
31 H3 -1.7363 0.2913 -1.1082 H 1 UNK 0.0342
32 H4 -0.9671 1.7255 0.9380 H 1 UNK 0.0342
33 H5 -0.0976 0.8773 2.2126 H 1 UNK 0.0342
34 H6 -3.6692 -1.0129 -0.4692 H 1 UNK 0.0815
35 H7 -2.7431 -1.7715 0.8194 H 1 UNK 0.0815
36 H8 -2.0451 -0.4325 2.7332 H 1 UNK 0.0815
37 H9 -2.4670 1.2748 2.7641 H 1 UNK 0.0815
38 H10 -4.7588 0.7494 2.4673 H 1 UNK 0.0814
39 H11 -4.4078 -0.9665 2.3965 H 1 UNK 0.0814
40 H12 -6.5330 -0.4727 1.3047 H 1 UNK 0.0320
41 H13 -5.3320 -1.0612 0.1465 H 1 UNK 0.0320
42 H14 1.7367 -0.2749 1.4364 H 1 UNK 0.0713
43 H15 -4.9099 1.2081 -0.5798 H 1 UNK 0.0327
44 H16 -6.1246 1.7872 0.5619 H 1 UNK 0.0327
45 H17 3.9529 0.4517 1.9667 H 1 UNK 0.0622
46 H18 2.2152 1.3709 -1.7403 H 1 UNK 0.0622
47 H19 3.1126 -2.0941 1.8788 H 1 UNK 0.0636
48 H20 5.6732 2.1286 1.5802 H 1 UNK 0.0632
49 H21 3.9327 3.0492 -2.1336 H 1 UNK 0.0632
50 H22 3.7921 -4.3396 1.1816 H 1 UNK 0.0619
51 H23 2.2869 -3.5276 -2.6189 H 1 UNK 0.0829
52 H24 3.3657 -5.0563 -1.1122 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 25 1
2 2 7 1
3 2 14 1
4 3 20 ar
5 4 20 ar
6 5 10 1
7 5 11 1
8 5 12 1
9 6 17 ar
10 6 26 ar
11 7 8 1
12 7 9 1
13 8 10 1
14 9 11 1
15 12 13 1
16 13 15 1
17 14 16 1
18 14 17 1
19 15 20 1
20 16 18 ar
21 16 19 ar
22 17 21 ar
23 18 22 ar
24 19 23 ar
25 21 24 ar
26 22 25 ar
27 23 25 ar
28 24 27 ar
29 26 27 ar
30 5 28 1
31 7 29 1
32 8 30 1
33 8 31 1
34 9 32 1
35 9 33 1
36 10 34 1
37 10 35 1
38 11 36 1
39 11 37 1
40 12 38 1
41 12 39 1
42 13 40 1
43 13 41 1
44 14 42 1
45 15 43 1
46 15 44 1
47 18 45 1
48 19 46 1
49 21 47 1
50 22 48 1
51 23 49 1
52 24 50 1
53 26 51 1
54 27 52 1
@<TRIPOS>MOLECULE
FDBD01343
152 158 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 21.5105 -17.9031 1.1689 C.3 1 UNK 0.0029
2 C1 21.1574 -18.7449 0.1139 C.3 1 UNK -0.0523
3 C2 22.1766 -19.5268 -0.4411 C.3 1 UNK -0.0611
4 C3 23.4858 -19.4739 0.0557 C.3 1 UNK -0.0598
5 C4 23.8218 -18.6436 1.1314 C.3 1 UNK -0.0378
6 C5 22.8032 -17.8583 1.6721 C.3 1 UNK 0.0467
7 N 22.8255 -16.9719 2.6841 N.4 1 UNK -0.3604
8 C6 21.6046 -16.4223 2.8626 C.3 1 UNK 0.0060
9 C7 20.7601 -16.9876 1.9027 C.3 1 UNK -0.0201
10 N1 14.1146 -10.6824 -2.2333 N.am 1 UNK -0.2986
11 C8 15.2747 -11.4473 -1.7969 C.3 1 UNK 0.1093
12 C9 14.9728 -12.9199 -1.7306 C.2 1 UNK 0.2348
13 O 13.8678 -13.3337 -2.0430 O.2 1 UNK -0.2737
14 C10 22.6035 -13.3092 0.0970 C.2 1 UNK 0.2340
15 C11 22.0676 -14.4923 -0.6607 C.3 1 UNK 0.0994
16 O1 23.5989 -13.4162 0.7961 O.2 1 UNK -0.2738
17 N2 20.8294 -14.9131 -0.0317 N.am 1 UNK -0.3025
18 C12 20.1024 -15.8901 -0.6085 C.2 1 UNK 0.2343
19 C13 18.9615 -16.4529 0.1927 C.3 1 UNK 0.1034
20 O2 20.3428 -16.3542 -1.7114 O.2 1 UNK -0.2738
21 N3 17.7442 -15.6877 0.0064 N.am 1 UNK -0.3022
22 C14 17.0243 -15.8885 -1.1145 C.2 1 UNK 0.2343
23 C15 15.7218 -15.1510 -1.2253 C.3 1 UNK 0.1034
24 C16 14.8218 -15.4476 -0.0083 C.3 1 UNK -0.0007
25 N4 15.9708 -13.7254 -1.3205 N.am 1 UNK -0.3021
26 O3 17.3653 -16.6372 -2.0159 O.2 1 UNK -0.2738
27 C17 14.7177 -16.9530 0.2120 C.3 1 UNK -0.0449
28 C18 13.0251 -10.5497 -1.4450 C.2 1 UNK 0.2621
29 C19 13.0203 -11.1508 -0.0640 C.3 1 UNK 0.0572
30 O4 12.0345 -9.9515 -1.8320 O.2 1 UNK -0.2696
31 N5 13.4050 -10.1173 0.9078 N.4 1 UNK 0.2276
32 C20 11.6264 -11.6901 0.3089 C.3 1 UNK 0.0241
33 C21 13.8333 -17.7167 -0.5539 C.3 1 UNK -0.0551
34 C22 13.7628 -19.0991 -0.3645 C.3 1 UNK -0.0199
35 C23 14.5780 -19.7161 0.5880 C.3 1 UNK 0.1169
36 C24 15.4518 -18.9500 1.3636 C.3 1 UNK -0.0199
37 C25 15.5155 -17.5665 1.1813 C.3 1 UNK -0.0551
38 C26 19.2877 -16.6405 1.6912 C.3 1 UNK 0.0013
39 C27 23.0451 -15.6845 -0.5941 C.3 1 UNK -0.0258
40 N6 21.9205 -12.1582 -0.0518 N.am 1 UNK -0.3022
41 C28 24.2921 -15.4182 -1.4552 C.3 1 UNK -0.0461
42 C29 25.2505 -16.6148 -1.3146 C.3 1 UNK -0.0126
43 C30 26.5221 -16.3590 -2.1437 C.3 1 UNK -0.0354
44 N7 27.3974 -17.5376 -2.0700 N.4 1 UNK 0.2185
45 C31 22.3744 -10.9750 0.6568 C.3 1 UNK 0.1017
46 C32 21.2848 -9.9425 0.6743 C.2 1 UNK 0.2342
47 C33 23.6887 -10.4282 0.0596 C.3 1 UNK -0.0197
48 C34 23.5223 -10.1078 -1.4385 C.3 1 UNK -0.0605
49 C35 24.1410 -9.1666 0.8197 C.3 1 UNK -0.0605
50 N8 20.8541 -9.5697 1.8966 N.am 1 UNK -0.3017
51 O5 20.8442 -9.5005 -0.3748 O.2 1 UNK -0.2738
52 C36 19.7906 -8.5845 2.0246 C.3 1 UNK 0.1091
53 C37 18.5559 -8.9476 1.1747 C.3 1 UNK 0.0309
54 S 18.1157 -10.6831 1.4840 S.3 1 UNK -0.0907
55 C38 15.8557 -10.9120 -0.4730 C.3 1 UNK 0.0309
56 S1 17.6155 -11.3462 -0.3664 S.3 1 UNK -0.0907
57 C39 20.2744 -7.2025 1.6820 C.2 1 UNK 0.2348
58 O6 21.4289 -7.0244 1.3271 O.2 1 UNK -0.2737
59 N9 19.3670 -6.2128 1.7946 N.am 1 UNK -0.3021
60 C40 19.7634 -4.8482 1.4961 C.3 1 UNK 0.1045
61 C41 18.6475 -3.9123 1.8615 C.2 1 UNK 0.2312
62 C42 20.1097 -4.6911 0.0026 C.3 1 UNK 0.0145
63 O7 18.8400 -3.0336 2.6853 O.2 1 UNK -0.2740
64 N10 17.4642 -4.0924 1.2470 N.am 1 UNK -0.3278
65 C43 11.4921 -13.1219 -0.1943 C.3 1 UNK -0.0415
66 C44 11.0371 -13.3678 -1.4925 C.3 1 UNK -0.0584
67 C45 10.9516 -14.6807 -1.9627 C.3 1 UNK -0.0615
68 C46 11.2893 -15.7471 -1.1252 C.3 1 UNK -0.0617
69 C47 11.7087 -15.5012 0.1847 C.3 1 UNK -0.0615
70 C48 11.8250 -14.1876 0.6456 C.3 1 UNK -0.0584
71 C49 20.7202 -3.3128 -0.2215 C.3 1 UNK 0.0192
72 N11 20.0014 -2.2333 -0.5874 N.4 1 UNK -0.3578
73 C50 20.8320 -1.1824 -0.6867 C.3 1 UNK 0.0467
74 C51 22.1148 -1.6208 -0.3775 C.3 1 UNK -0.0001
75 C52 22.0712 -2.9828 -0.0790 C.3 1 UNK -0.0333
76 C53 20.5693 0.1448 -1.0275 C.3 1 UNK -0.0378
77 C54 21.6579 1.0240 -1.0448 C.3 1 UNK -0.0598
78 C55 22.9517 0.5847 -0.7341 C.3 1 UNK -0.0611
79 C56 23.2042 -0.7491 -0.3941 C.3 1 UNK -0.0526
80 O8 14.5199 -21.0934 0.7641 O.3 1 UNK -0.5068
81 H 20.1893 -18.7889 -0.2408 H 1 UNK 0.0624
82 H1 21.9600 -20.1543 -1.2313 H 1 UNK 0.0618
83 H2 24.2164 -20.0584 -0.3799 H 1 UNK 0.0618
84 H3 24.7820 -18.6136 1.5084 H 1 UNK 0.0638
85 H4 23.6218 -16.7540 3.2205 H 1 UNK 0.1653
86 H5 21.3449 -15.7193 3.5721 H 1 UNK 0.0810
87 H6 14.1244 -10.2538 -3.1196 H 1 UNK 0.1497
88 H7 16.0361 -11.3168 -2.5373 H 1 UNK 0.0603
89 H8 21.9254 -14.2052 -1.6816 H 1 UNK 0.0594
90 H9 20.5250 -14.4910 0.8040 H 1 UNK 0.1495
91 H10 18.7973 -17.4362 -0.1958 H 1 UNK 0.0598
92 H11 17.4504 -15.0362 0.6835 H 1 UNK 0.1495
93 H12 15.2167 -15.4825 -2.1084 H 1 UNK 0.0598
94 H13 13.8452 -15.0473 -0.1844 H 1 UNK 0.0336
95 H14 15.2493 -14.9950 0.8620 H 1 UNK 0.0336
96 H15 16.8527 -13.3537 -1.0897 H 1 UNK 0.1495
97 H16 13.7136 -11.9656 -0.0492 H 1 UNK 0.0952
98 H17 12.7309 -9.3525 0.8756 H 1 UNK 0.2002
99 H18 14.3331 -9.7624 0.6773 H 1 UNK 0.2002
100 H19 13.4180 -10.5198 1.8449 H 1 UNK 0.2002
101 H20 10.8735 -11.0795 -0.1441 H 1 UNK 0.0373
102 H21 11.5057 -11.6698 1.3719 H 1 UNK 0.0373
103 H22 13.2330 -17.2603 -1.2585 H 1 UNK 0.0621
104 H23 13.1087 -19.6645 -0.9280 H 1 UNK 0.0654
105 H24 16.0497 -19.4058 2.0706 H 1 UNK 0.0654
106 H25 16.1514 -16.9979 1.7621 H 1 UNK 0.0621
107 H26 18.6838 -17.4325 2.0823 H 1 UNK 0.0337
108 H27 19.0828 -15.7206 2.1978 H 1 UNK 0.0337
109 H28 22.5516 -16.5631 -0.9538 H 1 UNK 0.0288
110 H29 23.3526 -15.8192 0.4219 H 1 UNK 0.0288
111 H30 21.1260 -12.1196 -0.6319 H 1 UNK 0.1495
112 H31 24.7780 -14.5258 -1.1198 H 1 UNK 0.0268
113 H32 24.0094 -15.2946 -2.4797 H 1 UNK 0.0268
114 H33 24.7672 -17.5015 -1.6684 H 1 UNK 0.0317
115 H34 25.5164 -16.7378 -0.2855 H 1 UNK 0.0317
116 H35 27.0375 -15.5064 -1.7533 H 1 UNK 0.0813
117 H36 26.2536 -16.1760 -3.1632 H 1 UNK 0.0813
118 H37 27.6527 -17.7112 -1.0979 H 1 UNK 0.1994
119 H38 28.2409 -17.3695 -2.6183 H 1 UNK 0.1994
120 H39 26.9059 -18.3500 -2.4427 H 1 UNK 0.1994
121 H40 22.5939 -11.2414 1.6696 H 1 UNK 0.0597
122 H41 24.4380 -11.1850 0.1631 H 1 UNK 0.0318
123 H42 22.7754 -9.3514 -1.5606 H 1 UNK 0.0233
124 H43 23.2232 -10.9922 -1.9613 H 1 UNK 0.0233
125 H44 24.4528 -9.7573 -1.8338 H 1 UNK 0.0233
126 H45 23.3964 -8.4045 0.7209 H 1 UNK 0.0233
127 H46 25.0660 -8.8166 0.4113 H 1 UNK 0.0233
128 H47 24.2747 -9.4026 1.8548 H 1 UNK 0.0233
129 H48 21.2592 -9.9641 2.7026 H 1 UNK 0.1495
130 H49 19.4920 -8.5924 3.0521 H 1 UNK 0.0603
131 H50 18.7823 -8.8142 0.1375 H 1 UNK 0.0407
132 H51 17.7355 -8.3136 1.4390 H 1 UNK 0.0407
133 H52 15.3298 -11.3490 0.3500 H 1 UNK 0.0407
134 H53 15.7478 -9.8480 -0.4400 H 1 UNK 0.0407
135 H54 18.4451 -6.4128 2.0763 H 1 UNK 0.1495
136 H55 20.6355 -4.6118 2.0692 H 1 UNK 0.0598
137 H56 19.2205 -4.7896 -0.5844 H 1 UNK 0.0350
138 H57 20.8077 -5.4480 -0.2888 H 1 UNK 0.0350
139 H58 17.3567 -4.8162 0.5883 H 1 UNK 0.1450
140 H59 16.7058 -3.5004 1.4560 H 1 UNK 0.1450
141 H60 10.7648 -12.5813 -2.1026 H 1 UNK 0.0620
142 H61 10.6389 -14.8630 -2.9291 H 1 UNK 0.0618
143 H62 11.2289 -16.7164 -1.4742 H 1 UNK 0.0618
144 H63 11.9325 -16.2898 0.8116 H 1 UNK 0.0618
145 H64 12.1565 -14.0045 1.6056 H 1 UNK 0.0620
146 H65 19.0312 -2.2176 -0.7538 H 1 UNK 0.1656
147 H66 22.8534 -3.6020 0.1852 H 1 UNK 0.0641
148 H67 19.6150 0.4638 -1.2566 H 1 UNK 0.0638
149 H68 21.5049 2.0145 -1.2910 H 1 UNK 0.0618
150 H69 23.7336 1.2579 -0.7564 H 1 UNK 0.0618
151 H70 24.1565 -1.0744 -0.1652 H 1 UNK 0.0624
152 H71 13.9341 -21.6079 0.2443 H 1 UNK 0.2921
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 3 4 1
4 5 4 1
5 6 5 1
6 1 6 1
7 6 7 1
8 8 7 1
9 9 8 1
10 9 1 1
11 11 10 1
12 10 28 am
13 12 11 1
14 11 55 1
15 12 13 2
16 25 12 am
17 15 14 1
18 14 16 2
19 14 40 am
20 17 15 1
21 15 39 1
22 18 17 am
23 19 18 1
24 18 20 2
25 19 21 1
26 38 19 1
27 21 22 am
28 22 23 1
29 22 26 2
30 23 24 1
31 23 25 1
32 24 27 1
33 27 33 1
34 28 29 1
35 28 30 2
36 29 31 1
37 29 32 1
38 32 65 1
39 33 34 1
40 34 35 1
41 36 35 1
42 35 80 1
43 37 36 1
44 27 37 1
45 38 9 1
46 39 41 1
47 40 45 1
48 41 42 1
49 42 43 1
50 43 44 1
51 45 46 1
52 45 47 1
53 46 50 am
54 46 51 2
55 47 48 1
56 47 49 1
57 50 52 1
58 52 53 1
59 52 57 1
60 53 54 1
61 54 56 1
62 55 56 1
63 57 58 2
64 57 59 am
65 59 60 1
66 60 61 1
67 60 62 1
68 61 63 2
69 61 64 am
70 62 71 1
71 65 66 1
72 66 67 1
73 67 68 1
74 68 69 1
75 69 70 1
76 70 65 1
77 71 72 1
78 71 75 1
79 72 73 1
80 73 74 1
81 73 76 1
82 74 75 1
83 74 79 1
84 76 77 1
85 77 78 1
86 78 79 1
87 2 81 1
88 3 82 1
89 4 83 1
90 5 84 1
91 7 85 1
92 8 86 1
93 10 87 1
94 11 88 1
95 15 89 1
96 17 90 1
97 19 91 1
98 21 92 1
99 23 93 1
100 24 94 1
101 24 95 1
102 25 96 1
103 29 97 1
104 31 98 1
105 31 99 1
106 31 100 1
107 32 101 1
108 32 102 1
109 33 103 1
110 34 104 1
111 36 105 1
112 37 106 1
113 38 107 1
114 38 108 1
115 39 109 1
116 39 110 1
117 40 111 1
118 41 112 1
119 41 113 1
120 42 114 1
121 42 115 1
122 43 116 1
123 43 117 1
124 44 118 1
125 44 119 1
126 44 120 1
127 45 121 1
128 47 122 1
129 48 123 1
130 48 124 1
131 48 125 1
132 49 126 1
133 49 127 1
134 49 128 1
135 50 129 1
136 52 130 1
137 53 131 1
138 53 132 1
139 55 133 1
140 55 134 1
141 59 135 1
142 60 136 1
143 62 137 1
144 62 138 1
145 64 139 1
146 64 140 1
147 66 141 1
148 67 142 1
149 68 143 1
150 69 144 1
151 70 145 1
152 72 146 1
153 75 147 1
154 76 148 1
155 77 149 1
156 78 150 1
157 79 151 1
158 80 152 1
@<TRIPOS>MOLECULE
FDBD01344
41 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.3310 0.5231 1.6301 O.2 1 UNK -0.2746
2 N 1.5527 -1.3226 0.2263 N.am 1 UNK -0.3013
3 N1 1.5335 3.7173 0.5269 N.4 1 UNK 0.2187
4 C 0.1138 0.5998 -0.3634 C.3 1 UNK 0.0801
5 C1 0.5170 1.9547 -0.8490 C.3 1 UNK 0.0183
6 C2 0.5980 0.7704 -1.7669 C.3 1 UNK -0.0256
7 C3 1.7770 2.5878 -0.3822 C.3 1 UNK -0.0312
8 C4 -1.3163 0.2791 -0.1388 C.ar 1 UNK -0.0320
9 C5 1.0531 -0.0673 0.5895 C.2 1 UNK 0.2265
10 C6 -1.9243 0.5868 1.0826 C.ar 1 UNK -0.0576
11 C7 -2.0672 -0.3356 -1.1459 C.ar 1 UNK -0.0576
12 C8 2.8654 -1.7887 0.6522 C.3 1 UNK 0.0118
13 C9 0.7928 -2.2520 -0.6045 C.3 1 UNK 0.0118
14 C10 -3.2690 0.2828 1.2947 C.ar 1 UNK -0.0615
15 C11 -3.4120 -0.6396 -0.9338 C.ar 1 UNK -0.0615
16 C12 -4.0128 -0.3302 0.2866 C.ar 1 UNK -0.0617
17 C13 3.9385 -1.3979 -0.3499 C.3 1 UNK -0.0493
18 C14 -0.0713 -3.1679 0.2457 C.3 1 UNK -0.0493
19 H 2.4253 4.1172 0.8188 H 1 UNK 0.1994
20 H1 1.0231 3.3897 1.3470 H 1 UNK 0.1994
21 H2 0.9832 4.4286 0.0456 H 1 UNK 0.1994
22 H3 0.0399 2.9122 -0.8697 H 1 UNK 0.0366
23 H4 -0.0865 0.6788 -2.5842 H 1 UNK 0.0283
24 H5 1.3675 0.3247 -2.3620 H 1 UNK 0.0283
25 H6 2.3610 1.8530 0.1315 H 1 UNK 0.0816
26 H7 2.2901 2.9657 -1.2418 H 1 UNK 0.0816
27 H8 -1.3759 1.0405 1.8298 H 1 UNK 0.0621
28 H9 -1.6247 -0.5652 -2.0495 H 1 UNK 0.0621
29 H10 2.8447 -2.8546 0.7436 H 1 UNK 0.0462
30 H11 3.0979 -1.3341 1.5925 H 1 UNK 0.0462
31 H12 1.4744 -2.8466 -1.1762 H 1 UNK 0.0462
32 H13 0.1539 -1.6856 -1.2495 H 1 UNK 0.0462
33 H14 -3.7135 0.5115 2.1975 H 1 UNK 0.0618
34 H15 -3.9624 -1.0933 -1.6796 H 1 UNK 0.0618
35 H16 -5.0077 -0.5549 0.4435 H 1 UNK 0.0618
36 H17 3.7213 -1.8447 -1.2975 H 1 UNK 0.0245
37 H18 4.8913 -1.7406 -0.0040 H 1 UNK 0.0245
38 H19 3.9587 -0.3332 -0.4539 H 1 UNK 0.0245
39 H20 0.5525 -3.7428 0.8978 H 1 UNK 0.0245
40 H21 -0.6256 -3.8265 -0.3898 H 1 UNK 0.0245
41 H22 -0.7494 -2.5795 0.8278 H 1 UNK 0.0245
@<TRIPOS>BOND
1 1 9 2
2 2 9 am
3 2 12 1
4 2 13 1
5 3 7 1
6 4 5 1
7 4 6 1
8 4 8 1
9 4 9 1
10 5 6 1
11 5 7 1
12 8 10 ar
13 8 11 ar
14 10 14 ar
15 11 15 ar
16 12 17 1
17 13 18 1
18 14 16 ar
19 15 16 ar
20 3 19 1
21 3 20 1
22 3 21 1
23 5 22 1
24 6 23 1
25 6 24 1
26 7 25 1
27 7 26 1
28 10 27 1
29 11 28 1
30 12 29 1
31 12 30 1
32 13 31 1
33 13 32 1
34 14 33 1
35 15 34 1
36 16 35 1
37 17 36 1
38 17 37 1
39 17 38 1
40 18 39 1
41 18 40 1
42 18 41 1
@<TRIPOS>MOLECULE
FDBD01345
70 72 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.6017 0.8414 -1.4449 O.2 1 UNK -0.2694
2 O1 0.1988 3.3328 1.8683 O.2 1 UNK -0.2738
3 O2 1.1916 -2.1780 2.4648 O.3 1 UNK -0.4612
4 O3 0.6449 -3.1892 0.4657 O.2 1 UNK -0.2448
5 O4 5.2438 -2.9610 -2.2476 O.2 1 UNK -0.3111
6 N -2.2528 1.7237 0.5723 N.am 1 UNK -0.2852
7 N1 -1.5083 -1.5482 0.1598 N.4 1 UNK 0.2439
8 N2 0.3131 3.5842 -0.4294 N.am 1 UNK -0.3097
9 N3 5.6439 -1.4289 -0.1908 N.pl3 1 UNK -0.2430
10 N4 4.4554 -1.8064 -2.2213 N.2 1 UNK 0.1514
11 C -3.7213 -1.1261 -0.8013 C.3 1 UNK 0.0107
12 C1 -2.6291 -0.6223 0.1401 C.3 1 UNK 0.0585
13 C2 -4.2305 -2.5028 -0.3530 C.3 1 UNK -0.0446
14 C3 -4.8747 -0.1170 -0.8827 C.3 1 UNK -0.0446
15 C4 -5.3611 -3.0046 -1.2484 C.3 1 UNK -0.0526
16 C5 -6.0043 -0.6227 -1.7770 C.3 1 UNK -0.0526
17 C6 -1.8641 3.1194 0.5824 C.3 1 UNK 0.1038
18 C7 -6.5017 -1.9951 -1.3337 C.3 1 UNK -0.0530
19 C8 -2.8212 1.7366 1.9053 C.3 1 UNK 0.0178
20 C9 -2.7655 3.2661 1.8144 C.3 1 UNK -0.0099
21 C10 -2.1104 0.7093 -0.3328 C.2 1 UNK 0.2647
22 C11 -0.3552 3.3551 0.7644 C.2 1 UNK 0.2339
23 C12 -0.7030 -1.3700 1.3615 C.3 1 UNK 0.0662
24 C13 0.4346 -2.3603 1.3408 C.2 1 UNK 0.3528
25 C14 1.7367 3.8222 -0.5067 C.3 1 UNK 0.0369
26 C15 2.5111 2.5470 -0.6753 C.ar 1 UNK -0.0303
27 C16 2.7873 2.0634 -1.9543 C.ar 1 UNK -0.0563
28 C17 2.9534 1.8455 0.4462 C.ar 1 UNK -0.0563
29 C18 2.3196 -3.0491 2.5968 C.3 1 UNK 0.0898
30 C19 3.5058 0.8783 -2.1115 C.ar 1 UNK -0.0464
31 C20 3.6718 0.6604 0.2889 C.ar 1 UNK -0.0464
32 C21 3.9481 0.1768 -0.9899 C.ar 1 UNK 0.0693
33 C22 3.0476 -2.7217 3.8830 C.3 1 UNK -0.0306
34 C23 4.6974 -1.0588 -1.1543 C.2 1 UNK 0.3624
35 H 5.1611 -3.5688 -2.9559 H 1 UNK 0.3605
36 H1 -0.9247 -1.3826 -0.6602 H 1 UNK 0.2027
37 H2 -1.8739 -2.5004 0.1525 H 1 UNK 0.2027
38 H3 -0.2077 3.5847 -1.2649 H 1 UNK 0.1491
39 H4 6.1539 -2.2643 -0.2972 H 1 UNK 0.2886
40 H5 5.7993 -0.8537 0.5929 H 1 UNK 0.2886
41 H6 -3.3002 -1.2294 -1.7795 H 1 UNK 0.0361
42 H7 -3.0559 -0.5349 1.1174 H 1 UNK 0.0952
43 H8 -4.5904 -2.4292 0.6520 H 1 UNK 0.0270
44 H9 -3.4189 -3.1969 -0.4192 H 1 UNK 0.0270
45 H10 -4.5026 0.8038 -1.2810 H 1 UNK 0.0270
46 H11 -5.2664 0.0227 0.1032 H 1 UNK 0.0270
47 H12 -5.7391 -3.9223 -0.8486 H 1 UNK 0.0265
48 H13 -4.9684 -3.1491 -2.2332 H 1 UNK 0.0265
49 H14 -5.6461 -0.6917 -2.7829 H 1 UNK 0.0265
50 H15 -6.8196 0.0667 -1.7075 H 1 UNK 0.0265
51 H16 -1.9787 3.7742 -0.2560 H 1 UNK 0.0597
52 H17 -6.9582 -1.9045 -0.3702 H 1 UNK 0.0265
53 H18 -7.2062 -2.3462 -2.0585 H 1 UNK 0.0265
54 H19 -2.1995 1.3082 2.6635 H 1 UNK 0.0465
55 H20 -3.7219 1.2118 2.1466 H 1 UNK 0.0465
56 H21 -3.7086 3.7325 1.6197 H 1 UNK 0.0303
57 H22 -2.4669 3.8609 2.6523 H 1 UNK 0.0303
58 H23 -1.3088 -1.5374 2.2275 H 1 UNK 0.0932
59 H24 -0.3146 -0.3734 1.3923 H 1 UNK 0.0932
60 H25 2.0559 4.3039 0.3938 H 1 UNK 0.0512
61 H26 1.9232 4.4380 -1.3616 H 1 UNK 0.0512
62 H27 2.4601 2.5824 -2.7841 H 1 UNK 0.0621
63 H28 2.7491 2.2033 1.3924 H 1 UNK 0.0621
64 H29 2.9793 -2.9101 1.7659 H 1 UNK 0.0694
65 H30 1.9898 -4.0668 2.6172 H 1 UNK 0.0694
66 H31 3.7102 0.5204 -3.0576 H 1 UNK 0.0626
67 H32 3.9989 0.1413 1.1187 H 1 UNK 0.0626
68 H33 3.3753 -1.7034 3.8581 H 1 UNK 0.0262
69 H34 3.8950 -3.3667 3.9873 H 1 UNK 0.0262
70 H35 2.3871 -2.8636 4.7127 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 21 2
2 2 22 2
3 3 24 1
4 3 29 1
5 4 24 2
6 5 10 1
7 6 17 1
8 6 19 1
9 6 21 am
10 7 12 1
11 7 23 1
12 8 22 am
13 8 25 1
14 9 34 1
15 10 34 2
16 11 12 1
17 11 13 1
18 11 14 1
19 12 21 1
20 13 15 1
21 14 16 1
22 15 18 1
23 16 18 1
24 17 20 1
25 17 22 1
26 19 20 1
27 23 24 1
28 25 26 1
29 26 27 ar
30 26 28 ar
31 27 30 ar
32 28 31 ar
33 29 33 1
34 30 32 ar
35 31 32 ar
36 32 34 1
37 5 35 1
38 7 36 1
39 7 37 1
40 8 38 1
41 9 39 1
42 9 40 1
43 11 41 1
44 12 42 1
45 13 43 1
46 13 44 1
47 14 45 1
48 14 46 1
49 15 47 1
50 15 48 1
51 16 49 1
52 16 50 1
53 17 51 1
54 18 52 1
55 18 53 1
56 19 54 1
57 19 55 1
58 20 56 1
59 20 57 1
60 23 58 1
61 23 59 1
62 25 60 1
63 25 61 1
64 27 62 1
65 28 63 1
66 29 64 1
67 29 65 1
68 30 66 1
69 31 67 1
70 33 68 1
71 33 69 1
72 33 70 1
@<TRIPOS>MOLECULE
FDBD01346
50 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 7.5874 -1.7383 0.1808 F 1 UNK -0.1659
2 F1 5.8564 -2.4893 1.2501 F 1 UNK -0.1659
3 F2 5.9241 -2.6039 -0.9204 F 1 UNK -0.1659
4 O -5.1806 2.7182 0.6622 O.2 1 UNK -0.1527
5 N -0.6726 1.3755 -0.0952 N.4 1 UNK 0.2419
6 N1 2.1585 1.0063 -0.1827 N.pl3 1 UNK -0.3197
7 N2 -4.2536 0.5348 0.4743 N.am 1 UNK -0.0601
8 N3 -6.4716 0.8266 0.0727 N.am 1 UNK -0.0782
9 C -0.0591 0.1920 0.5199 C.3 1 UNK -0.0155
10 C1 0.0926 1.7744 -1.2827 C.3 1 UNK -0.0155
11 C2 1.3820 0.4800 0.9470 C.3 1 UNK 0.0525
12 C3 1.5394 2.1143 -0.9165 C.3 1 UNK 0.0525
13 C4 -2.0656 1.1055 -0.4492 C.3 1 UNK 0.0289
14 C5 -2.8739 0.7763 0.7973 C.3 1 UNK 0.1934
15 C6 3.5530 0.9044 -0.1264 C.ar 1 UNK 0.0305
16 C7 -4.8112 -0.7122 0.1452 C.ar 1 UNK 0.2803
17 C8 -5.2822 1.5207 0.4350 C.2 1 UNK 0.6628
18 C9 4.1861 -0.3508 -0.0269 C.ar 1 UNK -0.0290
19 C10 -6.1704 -0.5246 -0.0993 C.ar 1 UNK 0.2786
20 C11 4.3667 2.0543 -0.1674 C.ar 1 UNK -0.0406
21 C12 5.5761 -0.4519 0.0290 C.ar 1 UNK 0.0566
22 C13 -4.2264 -1.9577 0.0488 C.ar 1 UNK 0.0161
23 C14 5.7568 1.9533 -0.1118 C.ar 1 UNK -0.0595
24 C15 -7.0078 -1.5607 -0.4491 C.ar 1 UNK 0.0161
25 C16 6.3615 0.7002 -0.0135 C.ar 1 UNK -0.0500
26 C17 -5.0569 -3.0263 -0.3051 C.ar 1 UNK -0.0551
27 C18 -6.4322 -2.8300 -0.5512 C.ar 1 UNK -0.0551
28 C19 6.2232 -1.7911 0.1348 C.3 1 UNK 0.4175
29 H -0.6584 2.1415 0.5782 H 1 UNK 0.2037
30 H1 -7.3611 1.2337 -0.0383 H 1 UNK 0.4543
31 H2 -0.0605 -0.6105 -0.1879 H 1 UNK 0.0830
32 H3 -0.6253 -0.0728 1.3883 H 1 UNK 0.0830
33 H4 -0.3679 2.6342 -1.7227 H 1 UNK 0.0830
34 H5 0.0995 0.9571 -1.9733 H 1 UNK 0.0830
35 H6 1.3774 1.2012 1.7374 H 1 UNK 0.0516
36 H7 1.8322 -0.4313 1.2813 H 1 UNK 0.0516
37 H8 2.0954 2.2974 -1.8122 H 1 UNK 0.0516
38 H9 1.5430 2.9852 -0.2949 H 1 UNK 0.0516
39 H10 -2.1038 0.2758 -1.1238 H 1 UNK 0.0877
40 H11 -2.4812 1.9753 -0.9135 H 1 UNK 0.0877
41 H12 -2.4649 -0.0989 1.2573 H 1 UNK 0.1083
42 H13 -2.8235 1.6118 1.4638 H 1 UNK 0.1083
43 H14 3.6125 -1.2081 0.0051 H 1 UNK 0.0641
44 H15 3.9274 2.9853 -0.2397 H 1 UNK 0.0636
45 H16 -3.2198 -2.0953 0.2299 H 1 UNK 0.0685
46 H17 6.3378 2.8056 -0.1434 H 1 UNK 0.0618
47 H18 -8.0126 -1.4069 -0.6273 H 1 UNK 0.0685
48 H19 7.3900 0.6254 0.0278 H 1 UNK 0.0623
49 H20 -4.6569 -3.9741 -0.3875 H 1 UNK 0.0620
50 H21 -7.0221 -3.6361 -0.8106 H 1 UNK 0.0620
@<TRIPOS>BOND
1 1 28 1
2 2 28 1
3 3 28 1
4 4 17 2
5 5 9 1
6 5 10 1
7 5 13 1
8 6 11 1
9 6 12 1
10 6 15 1
11 7 14 1
12 7 16 1
13 7 17 am
14 8 17 am
15 8 19 1
16 9 11 1
17 10 12 1
18 13 14 1
19 15 18 ar
20 15 20 ar
21 16 19 ar
22 16 22 ar
23 18 21 ar
24 19 24 ar
25 20 23 ar
26 21 25 ar
27 21 28 1
28 22 26 ar
29 23 25 ar
30 24 27 ar
31 26 27 ar
32 5 29 1
33 8 30 1
34 9 31 1
35 9 32 1
36 10 33 1
37 10 34 1
38 11 35 1
39 11 36 1
40 12 37 1
41 12 38 1
42 13 39 1
43 13 40 1
44 14 41 1
45 14 42 1
46 18 43 1
47 20 44 1
48 22 45 1
49 23 46 1
50 24 47 1
51 25 48 1
52 26 49 1
53 27 50 1
@<TRIPOS>MOLECULE
FDBD01347
224 236 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 Cl 8.1806 -0.3023 -2.8642 Cl 1 UNK -0.0797
2 Cl1 12.9576 -0.6887 -3.2207 Cl 1 UNK -0.0797
3 Cl2 -1.6175 14.7550 -0.0010 Cl 1 UNK -0.0835
4 O 10.0258 6.6683 1.2721 O.3 1 UNK -0.3454
5 O1 9.9669 4.4294 0.5240 O.3 1 UNK -0.3390
6 O2 7.5887 9.0952 1.8344 O.3 1 UNK -0.3833
7 O3 11.5859 2.2805 1.8720 O.3 1 UNK -0.3313
8 O4 12.6613 6.1565 1.0660 O.3 1 UNK -0.3863
9 O5 10.5884 1.9864 -0.2453 O.3 1 UNK -0.4534
10 O6 13.9752 4.6990 3.1511 O.3 1 UNK -0.3865
11 O7 1.8512 -2.4398 0.2658 O.3 1 UNK -0.3454
12 O8 2.9793 -2.8527 -1.7809 O.3 1 UNK -0.3409
13 O9 -0.2739 0.3653 1.3809 O.3 1 UNK -0.3833
14 O10 15.0250 1.8211 3.0814 O.3 1 UNK -0.3924
15 O11 8.2811 0.4757 0.0417 O.3 1 UNK -0.4508
16 O12 13.0872 0.6978 -0.5476 O.3 1 UNK -0.4508
17 O13 3.5110 -5.7478 -2.1356 O.2 1 UNK -0.2736
18 O14 6.6068 -4.8060 -1.5403 O.2 1 UNK -0.2734
19 O15 9.3309 -3.8684 1.6441 O.2 1 UNK -0.2734
20 O16 13.5644 -3.6612 -0.9108 O.2 1 UNK -0.2737
21 O17 2.0521 -8.7254 -2.6410 O.co2 1 UNK -0.5475
22 O18 1.1280 -7.5971 -0.9617 O.co2 1 UNK -0.5475
23 O19 6.7197 -11.1647 -1.0198 O.3 1 UNK -0.5062
24 O20 18.7915 -1.9342 -1.8033 O.3 1 UNK -0.3848
25 O21 6.1123 -11.3834 1.8481 O.3 1 UNK -0.5060
26 O22 1.2991 -11.5176 2.1132 O.3 1 UNK -0.5066
27 O23 15.9888 -5.2448 -1.0079 O.2 1 UNK -0.2737
28 O24 16.4939 -7.1984 1.3260 O.2 1 UNK -0.2760
29 O25 18.7031 -5.3302 1.3959 O.2 1 UNK -0.2696
30 N 5.9815 6.9715 0.5869 N.4 1 UNK 0.2364
31 N1 1.6514 0.9853 -0.5998 N.4 1 UNK 0.2248
32 N2 5.4317 -4.7737 0.4037 N.am 1 UNK -0.2998
33 N3 3.6889 -6.8642 -0.1743 N.am 1 UNK -0.3017
34 N4 8.9385 -5.2055 -0.1483 N.am 1 UNK -0.2985
35 N5 12.0363 -4.1829 0.6888 N.am 1 UNK -0.2988
36 N6 15.6651 -3.9011 0.7965 N.am 1 UNK -0.3019
37 N7 18.7075 -4.6549 -0.7672 N.am 1 UNK -0.2970
38 N8 15.9353 -6.0548 3.1866 N.am 1 UNK -0.3293
39 N9 19.6565 -7.4093 -1.0369 N.4 1 UNK 0.2336
40 C 7.4010 6.8231 0.9493 C.3 1 UNK 0.0192
41 C1 8.1225 8.1865 0.8650 C.3 1 UNK 0.1260
42 C2 8.0904 5.8336 -0.0129 C.3 1 UNK 0.0465
43 C3 9.6180 5.7842 0.2168 C.3 1 UNK 0.1658
44 C4 9.6591 8.0203 0.9687 C.3 1 UNK 0.0902
45 C5 7.4743 6.2706 2.3874 C.3 1 UNK -0.0161
46 C6 11.3790 4.1973 0.4129 C.3 1 UNK 0.1518
47 C7 12.1467 4.9129 1.5497 C.3 1 UNK 0.1155
48 C8 11.6057 2.6717 0.4940 C.3 1 UNK 0.2315
49 C9 10.2730 8.9702 2.0156 C.3 1 UNK -0.0359
50 C10 13.3153 4.0472 2.0632 C.3 1 UNK 0.1120
51 C11 12.8126 2.6573 2.5155 C.3 1 UNK 0.1140
52 C12 5.7989 7.5648 -0.7470 C.3 1 UNK -0.0071
53 C13 0.6394 -0.0553 -0.8376 C.3 1 UNK 0.0172
54 C14 0.1865 -0.6672 0.5037 C.3 1 UNK 0.1260
55 C15 13.8994 1.6045 2.2270 C.3 1 UNK 0.0731
56 C16 4.7131 8.6304 -0.6589 C.ar 1 UNK -0.0029
57 C17 1.2433 -1.1675 -1.7156 C.3 1 UNK 0.0464
58 C18 1.3679 -1.4207 1.1499 C.3 1 UNK 0.0902
59 C19 2.3764 -1.8632 -0.9364 C.3 1 UNK 0.1659
60 C20 -0.5695 0.5656 -1.5619 C.3 1 UNK -0.0162
61 C21 10.6844 0.5950 -0.2165 C.ar 1 UNK 0.2079
62 C22 3.3861 8.3000 -0.9442 C.ar 1 UNK -0.0530
63 C23 5.0438 9.9373 -0.2918 C.ar 1 UNK -0.0530
64 C24 0.9027 -2.0813 2.4609 C.3 1 UNK -0.0359
65 C25 4.2301 -3.3170 -1.2495 C.3 1 UNK 0.1134
66 C26 4.1569 -4.4848 -0.2346 C.3 1 UNK 0.1300
67 C27 2.3892 9.2744 -0.8487 C.ar 1 UNK -0.0536
68 C28 4.0441 10.9090 -0.1985 C.ar 1 UNK -0.0536
69 C29 9.5191 -0.1632 -0.0732 C.ar 1 UNK 0.1740
70 C30 11.9233 -0.0480 -0.3365 C.ar 1 UNK 0.1740
71 C31 2.7124 10.5810 -0.4708 C.ar 1 UNK -0.0179
72 C32 5.2252 -2.2126 -0.9079 C.ar 1 UNK -0.0149
73 C33 9.5982 -1.5586 -0.0466 C.ar 1 UNK -0.0100
74 C34 10.8273 -2.2132 -0.1355 C.ar 1 UNK -0.0112
75 C35 11.9852 -1.4427 -0.2493 C.ar 1 UNK -0.0100
76 C36 3.7474 -5.7528 -0.9376 C.2 1 UNK 0.2370
77 C37 10.8972 -3.7436 -0.1050 C.3 1 UNK 0.1252
78 C38 1.6494 11.6090 -0.3595 C.ar 1 UNK -0.0178
79 C39 6.0957 -1.7721 -1.9064 C.ar 1 UNK -0.0341
80 C40 5.2800 -1.6492 0.3696 C.ar 1 UNK -0.0525
81 C41 7.2108 -0.3503 -0.3004 C.ar 1 UNK 0.1469
82 C42 7.0902 -0.8405 -1.6046 C.ar 1 UNK 0.0835
83 C43 6.2660 -0.7047 0.6668 C.ar 1 UNK -0.0175
84 C44 6.5240 -5.0343 -0.3439 C.2 1 UNK 0.2386
85 C45 7.6683 -5.7033 0.3662 C.3 1 UNK 0.1250
86 C46 9.6481 -4.2848 0.5409 C.2 1 UNK 0.2387
87 C47 3.4345 -8.1486 -0.8054 C.3 1 UNK 0.0886
88 C48 0.3177 11.2753 -0.6247 C.ar 1 UNK -0.0527
89 C49 1.9701 12.9181 0.0119 C.ar 1 UNK -0.0527
90 C50 14.2173 -0.0533 -0.8701 C.ar 1 UNK 0.1469
91 C51 7.4755 -7.1835 0.0399 C.ar 1 UNK -0.0176
92 C52 3.5473 -9.2924 0.2051 C.ar 1 UNK -0.0070
93 C53 13.2914 -4.0783 0.2038 C.2 1 UNK 0.2346
94 C54 6.3134 -7.8216 0.4810 C.ar 1 UNK -0.0450
95 C55 4.7970 -9.7810 0.6052 C.ar 1 UNK 0.0326
96 C56 -0.6871 12.2400 -0.5155 C.ar 1 UNK -0.0428
97 C57 0.9682 13.8857 0.1219 C.ar 1 UNK -0.0428
98 C58 6.0513 -9.1476 0.1328 C.ar 1 UNK 0.0277
99 C59 14.3867 -4.5048 1.1391 C.3 1 UNK 0.1076
100 C60 14.2673 -0.7836 -2.0625 C.ar 1 UNK 0.0835
101 C61 15.3035 -0.0810 0.0081 C.ar 1 UNK -0.0175
102 C62 8.4211 -7.9032 -0.6952 C.ar 1 UNK -0.0529
103 C63 2.1098 -8.1586 -1.5178 C.2 1 UNK 0.0664
104 C64 -0.3612 13.5458 -0.1409 C.ar 1 UNK 0.0410
105 C65 2.3847 -9.8641 0.7302 C.ar 1 UNK -0.0141
106 C66 16.4155 -1.6895 -1.4155 C.ar 1 UNK -0.0153
107 C67 6.9769 -9.8510 -0.6437 C.ar 1 UNK 0.1247
108 C68 8.1654 -9.2325 -1.0426 C.ar 1 UNK -0.0192
109 C69 15.3682 -1.5993 -2.3350 C.ar 1 UNK -0.0341
110 C70 16.4012 -0.9018 -0.2614 C.ar 1 UNK -0.0525
111 C71 17.5652 -2.6583 -1.6753 C.3 1 UNK 0.1070
112 C72 4.8735 -10.8777 1.4699 C.ar 1 UNK 0.1284
113 C73 17.6756 -3.6663 -0.5143 C.3 1 UNK 0.1297
114 C74 14.4382 -6.0415 1.2701 C.3 1 UNK 0.0506
115 C75 2.4610 -10.9513 1.6031 C.ar 1 UNK 0.1207
116 C76 16.3596 -4.3463 -0.2694 C.2 1 UNK 0.2369
117 C77 3.7073 -11.4684 1.9619 C.ar 1 UNK 0.0219
118 C78 15.7130 -6.4826 1.9311 C.2 1 UNK 0.2127
119 C79 19.1279 -5.4254 0.2556 C.2 1 UNK 0.2619
120 C80 20.1796 -6.4505 -0.0529 C.3 1 UNK 0.0549
121 C81 21.4460 -5.7640 -0.6026 C.3 1 UNK 0.0013
122 C82 22.0818 -4.8697 0.4797 C.3 1 UNK -0.0412
123 C83 23.2787 -4.1117 -0.1232 C.3 1 UNK -0.0625
124 C84 22.5650 -5.7327 1.6609 C.3 1 UNK -0.0625
125 C85 20.4754 -8.6304 -1.0280 C.3 1 UNK -0.0441
126 H 6.6273 9.1594 1.7225 H 1 UNK 0.2102
127 H1 11.9298 6.7049 0.7417 H 1 UNK 0.2100
128 H2 14.2891 5.5706 2.8634 H 1 UNK 0.2100
129 H3 -1.0160 0.8337 0.9675 H 1 UNK 0.2102
130 H4 15.7054 1.1553 2.8949 H 1 UNK 0.2095
131 H5 5.9236 -11.5810 -0.7534 H 1 UNK 0.2922
132 H6 18.7183 -1.3011 -2.5346 H 1 UNK 0.2103
133 H7 6.8980 -10.9913 1.5213 H 1 UNK 0.2922
134 H8 0.4632 -11.1697 1.8717 H 1 UNK 0.2921
135 H9 5.5432 6.0505 0.5979 H 1 UNK 0.2023
136 H10 5.5524 7.5996 1.2665 H 1 UNK 0.2023
137 H11 2.4533 0.5764 -0.1201 H 1 UNK 0.2000
138 H12 1.2502 1.7241 -0.0223 H 1 UNK 0.2000
139 H13 1.9525 1.3770 -1.4922 H 1 UNK 0.2000
140 H14 5.4977 -4.7791 1.3860 H 1 UNK 0.1496
141 H15 3.8172 -6.8056 0.8000 H 1 UNK 0.1497
142 H16 9.2827 -5.5436 -1.0065 H 1 UNK 0.1498
143 H17 11.8896 -4.5593 1.5866 H 1 UNK 0.1498
144 H18 16.0237 -3.1659 1.3443 H 1 UNK 0.1495
145 H19 19.0924 -4.7605 -1.6671 H 1 UNK 0.1497
146 H20 16.7579 -6.3194 3.6584 H 1 UNK 0.1449
147 H21 15.2754 -5.4771 3.6339 H 1 UNK 0.1449
148 H22 18.6932 -7.6461 -0.7997 H 1 UNK 0.2018
149 H23 19.6889 -6.9893 -1.9659 H 1 UNK 0.2018
150 H24 7.9390 8.6150 -0.0981 H 1 UNK 0.0679
151 H25 7.9009 6.1403 -1.0203 H 1 UNK 0.0373
152 H26 7.6934 4.8572 0.1715 H 1 UNK 0.0373
153 H27 10.1258 6.1128 -0.6658 H 1 UNK 0.0912
154 H28 10.0531 8.2765 0.0075 H 1 UNK 0.0622
155 H29 6.9968 6.9549 3.0572 H 1 UNK 0.0288
156 H30 8.4989 6.1499 2.6713 H 1 UNK 0.0288
157 H31 6.9781 5.3236 2.4314 H 1 UNK 0.0288
158 H32 11.7444 4.5871 -0.5142 H 1 UNK 0.0687
159 H33 11.4673 5.0816 2.3589 H 1 UNK 0.0648
160 H34 12.5524 2.4149 0.0666 H 1 UNK 0.1084
161 H35 9.8897 8.7284 2.9849 H 1 UNK 0.0255
162 H36 10.0181 9.9807 1.7732 H 1 UNK 0.0255
163 H37 11.3374 8.8610 2.0156 H 1 UNK 0.0255
164 H38 14.0087 3.9155 1.2590 H 1 UNK 0.0647
165 H39 12.6132 2.7102 3.5654 H 1 UNK 0.0647
166 H40 5.5045 6.8063 -1.4419 H 1 UNK 0.0867
167 H41 6.7159 8.0032 -1.0814 H 1 UNK 0.0867
168 H42 -0.6159 -1.3527 0.3273 H 1 UNK 0.0679
169 H43 13.5023 0.6268 2.4042 H 1 UNK 0.0584
170 H44 14.2100 1.6890 1.2066 H 1 UNK 0.0584
171 H45 1.6359 -0.7410 -2.6150 H 1 UNK 0.0373
172 H46 0.4863 -1.8810 -1.9662 H 1 UNK 0.0373
173 H47 2.1525 -0.7206 1.3479 H 1 UNK 0.0622
174 H48 3.1281 -1.1559 -0.6543 H 1 UNK 0.0912
175 H49 -0.9910 1.3387 -0.9540 H 1 UNK 0.0288
176 H50 -1.3059 -0.1902 -1.7391 H 1 UNK 0.0288
177 H51 -0.2516 0.9797 -2.4959 H 1 UNK 0.0288
178 H52 3.1424 7.3374 -1.2252 H 1 UNK 0.0622
179 H53 6.0252 10.1846 -0.0898 H 1 UNK 0.0622
180 H54 0.1188 -2.7785 2.2504 H 1 UNK 0.0255
181 H55 0.5408 -1.3292 3.1304 H 1 UNK 0.0255
182 H56 1.7253 -2.5952 2.9128 H 1 UNK 0.0255
183 H57 4.6711 -3.8037 -2.0942 H 1 UNK 0.0671
184 H58 3.4500 -4.1743 0.5062 H 1 UNK 0.0624
185 H59 1.4091 9.0283 -1.0582 H 1 UNK 0.0624
186 H60 4.2899 11.8739 0.0728 H 1 UNK 0.0624
187 H61 8.7328 -2.1141 0.0403 H 1 UNK 0.0659
188 H62 12.9047 -1.9108 -0.2695 H 1 UNK 0.0659
189 H63 10.9945 -4.0994 -1.1094 H 1 UNK 0.0646
190 H64 6.0039 -2.1354 -2.8680 H 1 UNK 0.0637
191 H65 4.5959 -1.9291 1.0898 H 1 UNK 0.0622
192 H66 6.2967 -0.2683 1.6015 H 1 UNK 0.0655
193 H67 7.6845 -5.5182 1.4199 H 1 UNK 0.0646
194 H68 4.1897 -8.3035 -1.5474 H 1 UNK 0.0611
195 H69 0.0757 10.3113 -0.9026 H 1 UNK 0.0624
196 H70 2.9517 13.1710 0.2058 H 1 UNK 0.0624
197 H71 5.6412 -7.3067 1.0709 H 1 UNK 0.0628
198 H72 -1.6686 11.9883 -0.7113 H 1 UNK 0.0632
199 H73 1.2099 14.8505 0.3970 H 1 UNK 0.0632
200 H74 14.1559 -4.1303 2.1145 H 1 UNK 0.0599
201 H75 15.2949 0.5057 0.8570 H 1 UNK 0.0655
202 H76 9.3055 -7.4545 -0.9807 H 1 UNK 0.0622
203 H77 1.4628 -9.4796 0.4707 H 1 UNK 0.0658
204 H78 8.8578 -9.7604 -1.5967 H 1 UNK 0.0654
205 H79 15.4076 -2.1354 -3.2160 H 1 UNK 0.0637
206 H80 17.2005 -0.9264 0.3909 H 1 UNK 0.0622
207 H81 17.3737 -3.1896 -2.5841 H 1 UNK 0.0667
208 H82 17.9474 -3.1157 0.3620 H 1 UNK 0.0624
209 H83 14.3804 -6.4780 0.2949 H 1 UNK 0.0381
210 H84 13.6135 -6.3603 1.8727 H 1 UNK 0.0381
211 H85 3.7668 -12.2855 2.5894 H 1 UNK 0.0691
212 H86 20.4372 -6.9718 0.8453 H 1 UNK 0.0949
213 H87 21.1830 -5.1627 -1.4477 H 1 UNK 0.0327
214 H88 22.1512 -6.5148 -0.8923 H 1 UNK 0.0327
215 H89 21.3512 -4.1718 0.8319 H 1 UNK 0.0298
216 H90 24.0058 -4.8141 -0.4736 H 1 UNK 0.0232
217 H91 23.7186 -3.4865 0.6254 H 1 UNK 0.0232
218 H92 22.9434 -3.5078 -0.9404 H 1 UNK 0.0232
219 H93 23.2963 -6.4332 1.3152 H 1 UNK 0.0232
220 H94 21.7344 -6.2616 2.0795 H 1 UNK 0.0232
221 H95 23.0000 -5.1027 2.4084 H 1 UNK 0.0232
222 H96 20.4438 -9.0739 -0.0548 H 1 UNK 0.0777
223 H97 21.4868 -8.3834 -1.2747 H 1 UNK 0.0777
224 H98 20.0915 -9.3226 -1.7480 H 1 UNK 0.0777
@<TRIPOS>BOND
1 82 1 1
2 100 2 1
3 104 3 1
4 43 4 1
5 4 44 1
6 48 7 1
7 7 51 1
8 61 9 1
9 11 58 1
10 59 11 1
11 55 14 1
12 69 15 1
13 15 81 1
14 16 70 1
15 90 16 1
16 76 17 2
17 84 18 2
18 86 19 2
19 93 20 2
20 103 21 ar
21 103 22 ar
22 107 23 1
23 112 25 1
24 115 26 1
25 116 27 2
26 118 28 2
27 119 29 2
28 30 52 1
29 32 66 1
30 84 32 am
31 76 33 am
32 33 87 1
33 34 85 1
34 86 34 am
35 35 77 1
36 93 35 am
37 36 99 1
38 116 36 am
39 119 37 am
40 118 38 am
41 39 125 1
42 40 30 1
43 40 41 1
44 42 40 1
45 40 45 1
46 41 6 1
47 44 41 1
48 43 42 1
49 5 43 1
50 44 49 1
51 46 5 1
52 46 47 1
53 48 46 1
54 47 8 1
55 47 50 1
56 9 48 1
57 50 10 1
58 51 50 1
59 51 55 1
60 52 56 1
61 53 31 1
62 53 54 1
63 57 53 1
64 53 60 1
65 54 13 1
66 58 54 1
67 56 62 ar
68 56 63 ar
69 59 57 1
70 58 64 1
71 12 59 1
72 61 69 ar
73 70 61 ar
74 62 67 ar
75 63 68 ar
76 65 12 1
77 66 65 1
78 65 72 1
79 66 76 1
80 67 71 ar
81 68 71 ar
82 73 69 ar
83 70 75 ar
84 71 78 1
85 79 72 ar
86 80 72 ar
87 74 73 ar
88 74 75 ar
89 77 74 1
90 77 86 1
91 78 88 ar
92 78 89 ar
93 82 79 ar
94 83 80 ar
95 81 82 ar
96 81 83 ar
97 85 84 1
98 85 91 1
99 92 87 1
100 87 103 1
101 88 96 ar
102 89 97 ar
103 100 90 ar
104 101 90 ar
105 91 94 ar
106 91 102 ar
107 95 92 ar
108 92 105 ar
109 99 93 1
110 94 98 ar
111 98 95 1
112 95 112 ar
113 96 104 ar
114 97 104 ar
115 98 107 ar
116 99 114 1
117 109 100 ar
118 110 101 ar
119 102 108 ar
120 105 115 ar
121 106 109 ar
122 106 110 ar
123 111 106 1
124 108 107 ar
125 111 24 1
126 113 111 1
127 112 117 ar
128 37 113 1
129 113 116 1
130 114 118 1
131 117 115 ar
132 120 39 1
133 120 119 1
134 120 121 1
135 121 122 1
136 122 123 1
137 122 124 1
138 6 126 1
139 8 127 1
140 10 128 1
141 13 129 1
142 14 130 1
143 23 131 1
144 24 132 1
145 25 133 1
146 26 134 1
147 30 135 1
148 30 136 1
149 31 137 1
150 31 138 1
151 31 139 1
152 32 140 1
153 33 141 1
154 34 142 1
155 35 143 1
156 36 144 1
157 37 145 1
158 38 146 1
159 38 147 1
160 39 148 1
161 39 149 1
162 41 150 1
163 42 151 1
164 42 152 1
165 43 153 1
166 44 154 1
167 45 155 1
168 45 156 1
169 45 157 1
170 46 158 1
171 47 159 1
172 48 160 1
173 49 161 1
174 49 162 1
175 49 163 1
176 50 164 1
177 51 165 1
178 52 166 1
179 52 167 1
180 54 168 1
181 55 169 1
182 55 170 1
183 57 171 1
184 57 172 1
185 58 173 1
186 59 174 1
187 60 175 1
188 60 176 1
189 60 177 1
190 62 178 1
191 63 179 1
192 64 180 1
193 64 181 1
194 64 182 1
195 65 183 1
196 66 184 1
197 67 185 1
198 68 186 1
199 73 187 1
200 75 188 1
201 77 189 1
202 79 190 1
203 80 191 1
204 83 192 1
205 85 193 1
206 87 194 1
207 88 195 1
208 89 196 1
209 94 197 1
210 96 198 1
211 97 199 1
212 99 200 1
213 101 201 1
214 102 202 1
215 105 203 1
216 108 204 1
217 109 205 1
218 110 206 1
219 111 207 1
220 113 208 1
221 114 209 1
222 114 210 1
223 117 211 1
224 120 212 1
225 121 213 1
226 121 214 1
227 122 215 1
228 123 216 1
229 123 217 1
230 123 218 1
231 124 219 1
232 124 220 1
233 124 221 1
234 125 222 1
235 125 223 1
236 125 224 1
@<TRIPOS>MOLECULE
FDBD01348
53 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 0.3833 -1.8860 1.8815 Cl 1 UNK -0.0817
2 Cl1 2.3481 -3.5713 -0.0220 Cl 1 UNK -0.0820
3 O 0.9857 2.6218 -0.0774 O.3 1 UNK -0.4240
4 O1 -3.2104 -1.7419 1.6739 O.3 1 UNK -0.4646
5 O2 0.5520 1.8520 2.0628 O.2 1 UNK -0.2451
6 O3 -3.7750 -2.2837 -0.5048 O.2 1 UNK -0.2452
7 O4 3.1358 2.0692 0.8433 O.3 1 UNK -0.4273
8 O5 3.0769 0.9456 -1.1709 O.2 1 UNK -0.2508
9 N -3.1315 2.0575 -0.6844 N.pl3 1 UNK -0.3207
10 C -1.3888 0.1255 0.4372 C.3 1 UNK 0.0520
11 C1 -1.0343 1.6122 0.3185 C.2 1 UNK 0.0653
12 C2 -2.8373 -0.1761 0.0398 C.2 1 UNK 0.0652
13 C3 -0.4474 -0.6934 -0.3987 C.ar 1 UNK -0.0154
14 C4 -1.8946 2.4953 -0.2377 C.2 1 UNK 0.0157
15 C5 -3.6227 0.7727 -0.5180 C.2 1 UNK 0.0157
16 C6 0.2530 2.0307 0.8967 C.2 1 UNK 0.3402
17 C7 -1.6305 3.9635 -0.4362 C.3 1 UNK -0.0260
18 C8 -5.0368 0.5682 -0.9904 C.3 1 UNK -0.0260
19 C9 -3.3355 -1.5278 0.3420 C.2 1 UNK 0.3373
20 C10 0.4065 -1.6421 0.1641 C.ar 1 UNK 0.0633
21 C11 -0.4439 -0.4827 -1.7775 C.ar 1 UNK -0.0562
22 C12 1.2642 -2.3798 -0.6520 C.ar 1 UNK 0.0595
23 C13 0.4137 -1.2201 -2.5935 C.ar 1 UNK -0.0600
24 C14 1.2678 -2.1687 -2.0309 C.ar 1 UNK -0.0420
25 C15 2.2829 3.0993 0.3169 C.3 1 UNK 0.2391
26 C16 -3.6561 -3.0245 2.1269 C.3 1 UNK 0.0820
27 C17 4.3223 0.0505 0.7145 C.3 1 UNK 0.0448
28 C18 5.2379 -0.7344 -0.2224 C.3 1 UNK -0.0458
29 C19 3.4525 1.0522 -0.0115 C.2 1 UNK 0.3098
30 C20 6.0625 -1.7837 0.5104 C.3 1 UNK -0.0648
31 H -3.7029 2.7070 -1.1543 H 1 UNK 0.1516
32 H1 -1.2878 -0.1376 1.4694 H 1 UNK 0.0452
33 H2 -2.4813 4.4197 -0.8977 H 1 UNK 0.0290
34 H3 -0.7734 4.0900 -1.0642 H 1 UNK 0.0290
35 H4 -1.4490 4.4247 0.5121 H 1 UNK 0.0290
36 H5 -5.4164 1.4863 -1.3878 H 1 UNK 0.0290
37 H6 -5.6461 0.2566 -0.1678 H 1 UNK 0.0290
38 H7 -5.0534 -0.1837 -1.7515 H 1 UNK 0.0290
39 H8 -1.0759 0.2189 -2.1939 H 1 UNK 0.0621
40 H9 0.4164 -1.0639 -3.6136 H 1 UNK 0.0618
41 H10 1.9023 -2.7143 -2.6348 H 1 UNK 0.0633
42 H11 2.1538 3.8495 1.0688 H 1 UNK 0.1168
43 H12 2.7579 3.4837 -0.5615 H 1 UNK 0.1168
44 H13 -3.5173 -3.0969 3.1854 H 1 UNK 0.0661
45 H14 -3.0906 -3.7911 1.6397 H 1 UNK 0.0661
46 H15 -4.6936 -3.1442 1.8943 H 1 UNK 0.0661
47 H16 4.9285 0.5755 1.4229 H 1 UNK 0.0377
48 H17 3.6715 -0.6534 1.1898 H 1 UNK 0.0377
49 H18 5.9042 -0.0495 -0.7040 H 1 UNK 0.0268
50 H19 4.6181 -1.2445 -0.9299 H 1 UNK 0.0268
51 H20 6.6949 -1.3034 1.2275 H 1 UNK 0.0230
52 H21 6.6643 -2.3198 -0.1934 H 1 UNK 0.0230
53 H22 5.4078 -2.4653 1.0121 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 20 1
2 2 22 1
3 3 16 1
4 3 25 1
5 4 19 1
6 4 26 1
7 5 16 2
8 6 19 2
9 7 25 1
10 7 29 1
11 8 29 2
12 9 14 1
13 9 15 1
14 10 11 1
15 10 12 1
16 10 13 1
17 11 14 2
18 11 16 1
19 12 15 2
20 12 19 1
21 13 20 ar
22 13 21 ar
23 14 17 1
24 15 18 1
25 20 22 ar
26 21 23 ar
27 22 24 ar
28 23 24 ar
29 27 28 1
30 27 29 1
31 28 30 1
32 9 31 1
33 10 32 1
34 17 33 1
35 17 34 1
36 17 35 1
37 18 36 1
38 18 37 1
39 18 38 1
40 21 39 1
41 23 40 1
42 24 41 1
43 25 42 1
44 25 43 1
45 26 44 1
46 26 45 1
47 26 46 1
48 27 47 1
49 27 48 1
50 28 49 1
51 28 50 1
52 30 51 1
53 30 52 1
54 30 53 1
@<TRIPOS>MOLECULE
FDBD01349
46 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 3.4190 3.7987 0.1519 Cl 1 UNK -0.0708
2 Cl1 3.2230 2.0378 -2.2091 Cl 1 UNK -0.0708
3 O 0.4460 -1.9145 0.5696 O.3 1 UNK -0.4596
4 O1 1.9259 -3.4098 1.5304 O.2 1 UNK -0.2505
5 O2 -3.8033 0.7756 0.2365 O.3 1 UNK -0.4560
6 C 3.5886 -1.1656 -0.2066 C.3 1 UNK -0.0143
7 C1 2.4809 -0.1646 -0.0566 C.3 1 UNK -0.0011
8 C2 2.6707 -1.2335 0.9717 C.3 1 UNK 0.0689
9 C3 4.9857 -0.6758 -0.0231 C.3 1 UNK -0.0585
10 C4 3.4740 -2.2532 -1.2225 C.3 1 UNK -0.0585
11 C5 2.7765 1.2108 0.3158 C.2 1 UNK -0.0499
12 C6 1.6549 -2.3134 1.0618 C.2 1 UNK 0.3116
13 C7 3.1014 2.2276 -0.4970 C.2 1 UNK 0.1029
14 C8 -0.5907 -2.8873 0.6151 C.3 1 UNK 0.1176
15 C9 -1.8406 -2.3061 0.0460 C.ar 1 UNK -0.0068
16 C10 -2.2422 -1.0214 0.4120 C.ar 1 UNK -0.0129
17 C11 -2.6079 -3.0472 -0.8527 C.ar 1 UNK -0.0551
18 C12 -3.4111 -0.4778 -0.1207 C.ar 1 UNK 0.1288
19 C13 -3.7769 -2.5036 -1.3853 C.ar 1 UNK -0.0579
20 C14 -4.1785 -1.2189 -1.0193 C.ar 1 UNK -0.0193
21 C15 -2.8396 1.7698 0.2585 C.ar 1 UNK 0.1284
22 C16 -1.9482 1.8676 -0.7946 C.ar 1 UNK -0.0193
23 C17 -2.7931 2.6394 1.3331 C.ar 1 UNK -0.0193
24 C18 -0.9775 2.8691 -0.7725 C.ar 1 UNK -0.0583
25 C19 -1.8224 3.6408 1.3552 C.ar 1 UNK -0.0583
26 C20 -0.9146 3.7557 0.3024 C.ar 1 UNK -0.0615
27 H 1.6813 0.1623 -0.6880 H 1 UNK 0.0357
28 H1 2.8181 -1.2584 2.0312 H 1 UNK 0.0425
29 H2 4.9980 0.0990 0.7148 H 1 UNK 0.0235
30 H3 5.3533 -0.2904 -0.9511 H 1 UNK 0.0235
31 H4 5.6079 -1.4847 0.2987 H 1 UNK 0.0235
32 H5 2.4516 -2.5577 -1.3052 H 1 UNK 0.0235
33 H6 4.0714 -3.0879 -0.9203 H 1 UNK 0.0235
34 H7 3.8169 -1.8936 -2.1702 H 1 UNK 0.0235
35 H8 2.7309 1.4297 1.3233 H 1 UNK 0.0598
36 H9 -0.7625 -3.1787 1.6302 H 1 UNK 0.0749
37 H10 -0.3022 -3.7442 0.0429 H 1 UNK 0.0749
38 H11 -1.6745 -0.4731 1.0769 H 1 UNK 0.0658
39 H12 -2.3107 -3.9976 -1.1236 H 1 UNK 0.0621
40 H13 -4.3447 -3.0519 -2.0501 H 1 UNK 0.0619
41 H14 -5.0434 -0.8167 -1.4133 H 1 UNK 0.0654
42 H15 -2.0006 1.2080 -1.5866 H 1 UNK 0.0654
43 H16 -3.4679 2.5485 2.1086 H 1 UNK 0.0654
44 H17 -0.3059 2.9541 -1.5514 H 1 UNK 0.0619
45 H18 -1.7758 4.2968 2.1505 H 1 UNK 0.0619
46 H19 -0.1965 4.4967 0.3188 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 13 1
2 2 13 1
3 3 12 1
4 3 14 1
5 4 12 2
6 5 18 1
7 5 21 1
8 6 7 1
9 6 8 1
10 6 9 1
11 6 10 1
12 7 8 1
13 7 11 1
14 8 12 1
15 11 13 2
16 14 15 1
17 15 16 ar
18 15 17 ar
19 16 18 ar
20 17 19 ar
21 18 20 ar
22 19 20 ar
23 21 22 ar
24 21 23 ar
25 22 24 ar
26 23 25 ar
27 24 26 ar
28 25 26 ar
29 7 27 1
30 8 28 1
31 9 29 1
32 9 30 1
33 9 31 1
34 10 32 1
35 10 33 1
36 10 34 1
37 11 35 1
38 14 36 1
39 14 37 1
40 16 38 1
41 17 39 1
42 19 40 1
43 20 41 1
44 22 42 1
45 23 43 1
46 24 44 1
47 25 45 1
48 26 46 1
@<TRIPOS>MOLECULE
FDBD01350
50 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 5.3074 -2.3904 -0.5973 Cl 1 UNK -0.1251
2 O -4.1953 1.7515 -0.3844 O.3 1 UNK -0.4897
3 O1 -6.4237 0.1490 -0.8491 O.3 1 UNK -0.3917
4 C 1.5317 -0.9984 0.2288 C.2 1 UNK -0.0309
5 C1 1.2047 0.3316 0.1054 C.2 1 UNK -0.0070
6 C2 2.9489 -1.5170 0.4316 C.3 1 UNK -0.0131
7 C3 -0.2408 0.7110 -0.0259 C.ar 1 UNK -0.0168
8 C4 0.5090 -2.0743 0.2285 C.ar 1 UNK -0.0212
9 C5 2.2395 1.3538 0.1050 C.ar 1 UNK -0.0170
10 C6 -0.9544 0.9641 1.1190 C.ar 1 UNK -0.0506
11 C7 -0.7828 0.7882 -1.2844 C.ar 1 UNK -0.0506
12 C8 3.6523 -1.8048 -0.8923 C.3 1 UNK 0.0266
13 C9 0.1424 -2.6466 -0.9728 C.ar 1 UNK -0.0543
14 C10 -0.0439 -2.4703 1.4294 C.ar 1 UNK -0.0543
15 C11 2.6496 1.9316 1.3065 C.ar 1 UNK -0.0540
16 C12 2.8223 1.7559 -1.0967 C.ar 1 UNK -0.0540
17 C13 -2.2983 1.3175 0.9972 C.ar 1 UNK -0.0194
18 C14 -2.1266 1.1416 -1.4062 C.ar 1 UNK -0.0194
19 C15 -2.8844 1.4063 -0.2653 C.ar 1 UNK 0.1206
20 C16 -0.8182 -3.6581 -0.9732 C.ar 1 UNK -0.0612
21 C17 -1.0044 -3.4819 1.4292 C.ar 1 UNK -0.0612
22 C18 3.6423 2.9115 1.3064 C.ar 1 UNK -0.0612
23 C19 3.8152 2.7357 -1.0970 C.ar 1 UNK -0.0612
24 C20 -1.3916 -4.0758 0.2278 C.ar 1 UNK -0.0617
25 C21 4.2251 3.3134 0.1047 C.ar 1 UNK -0.0617
26 C22 -5.0638 1.3834 0.6863 C.3 1 UNK 0.1126
27 C23 -6.4621 1.1716 0.1387 C.3 1 UNK 0.0783
28 H -7.3155 0.0084 -1.2037 H 1 UNK 0.2095
29 H1 2.9067 -2.4207 1.0030 H 1 UNK 0.0325
30 H2 3.5062 -0.7594 0.9419 H 1 UNK 0.0325
31 H3 -0.5078 0.8947 2.0468 H 1 UNK 0.0625
32 H4 -0.2104 0.5897 -2.1198 H 1 UNK 0.0625
33 H5 3.1041 -2.5510 -1.4285 H 1 UNK 0.0433
34 H6 3.6991 -0.9023 -1.4652 H 1 UNK 0.0433
35 H7 0.5721 -2.3313 -1.8565 H 1 UNK 0.0624
36 H8 0.2485 -2.0252 2.3133 H 1 UNK 0.0624
37 H9 2.2185 1.6341 2.1957 H 1 UNK 0.0624
38 H10 2.5189 1.3285 -1.9857 H 1 UNK 0.0624
39 H11 -2.8589 1.5133 1.8413 H 1 UNK 0.0654
40 H12 -2.5602 1.2073 -2.3404 H 1 UNK 0.0654
41 H13 -1.1046 -4.0974 -1.8620 H 1 UNK 0.0618
42 H14 -1.4285 -3.7909 2.3178 H 1 UNK 0.0618
43 H15 3.9455 3.3391 2.1954 H 1 UNK 0.0618
44 H16 4.2465 3.0331 -1.9861 H 1 UNK 0.0618
45 H17 -2.1022 -4.8241 0.2276 H 1 UNK 0.0618
46 H18 4.9597 4.0383 0.1046 H 1 UNK 0.0618
47 H19 -5.0800 2.1630 1.4190 H 1 UNK 0.0720
48 H20 -4.7136 0.4804 1.1412 H 1 UNK 0.0720
49 H21 -7.1175 0.8791 0.9323 H 1 UNK 0.0591
50 H22 -6.8209 2.0808 -0.2966 H 1 UNK 0.0591
@<TRIPOS>BOND
1 1 12 1
2 2 19 1
3 2 26 1
4 3 27 1
5 4 5 2
6 4 6 1
7 4 8 1
8 5 7 1
9 5 9 1
10 6 12 1
11 7 10 ar
12 7 11 ar
13 8 13 ar
14 8 14 ar
15 9 15 ar
16 9 16 ar
17 10 17 ar
18 11 18 ar
19 13 20 ar
20 14 21 ar
21 15 22 ar
22 16 23 ar
23 17 19 ar
24 18 19 ar
25 20 24 ar
26 21 24 ar
27 22 25 ar
28 23 25 ar
29 26 27 1
30 3 28 1
31 6 29 1
32 6 30 1
33 10 31 1
34 11 32 1
35 12 33 1
36 12 34 1
37 13 35 1
38 14 36 1
39 15 37 1
40 16 38 1
41 17 39 1
42 18 40 1
43 20 41 1
44 21 42 1
45 22 43 1
46 23 44 1
47 24 45 1
48 25 46 1
49 26 47 1
50 26 48 1
51 27 49 1
52 27 50 1
@<TRIPOS>MOLECULE
FDBD01351
50 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.4209 -2.3758 0.1802 O.2 1 UNK -0.2699
2 O1 7.0919 1.9883 0.4298 O.co2 1 UNK -0.5446
3 O2 7.9515 0.0763 -0.4486 O.co2 1 UNK -0.5446
4 N 0.6135 -0.1762 -0.0147 N.am 1 UNK -0.2815
5 C -3.8777 1.9146 -0.1452 C.3 1 UNK -0.0095
6 C1 -5.0940 -0.8867 0.0552 C.3 1 UNK -0.0095
7 C2 -5.3473 1.6342 0.2402 C.3 1 UNK -0.0431
8 C3 -5.8732 0.3645 -0.4075 C.3 1 UNK -0.0431
9 C4 -3.0158 0.6495 -0.0462 C.ar 1 UNK -0.0363
10 C5 -3.5788 -0.6480 0.0382 C.ar 1 UNK -0.0379
11 C6 -3.8071 2.4498 -1.5926 C.3 1 UNK -0.0558
12 C7 -3.3810 3.0271 0.8087 C.3 1 UNK -0.0558
13 C8 -5.5190 -1.2693 1.4903 C.3 1 UNK -0.0558
14 C9 -5.5075 -2.0349 -0.8963 C.3 1 UNK -0.0558
15 C10 -1.6084 0.7726 -0.0778 C.ar 1 UNK -0.0365
16 C11 -2.7074 -1.7548 0.1486 C.ar 1 UNK -0.0560
17 C12 -0.7718 -0.3381 0.0133 C.ar 1 UNK 0.0340
18 C13 -1.3222 -1.6031 0.1348 C.ar 1 UNK -0.0402
19 C14 1.6000 -1.1680 0.0673 C.2 1 UNK 0.2483
20 C15 3.0023 -0.6759 0.0379 C.ar 1 UNK 0.0371
21 C16 3.9900 -1.5102 -0.4419 C.ar 1 UNK -0.0490
22 C17 3.2697 0.5985 0.4916 C.ar 1 UNK -0.0490
23 C18 5.3061 -1.0486 -0.4690 C.ar 1 UNK -0.0522
24 C19 4.5858 1.0600 0.4644 C.ar 1 UNK -0.0522
25 C20 5.6039 0.2364 -0.0158 C.ar 1 UNK -0.0026
26 C21 6.9756 0.7178 -0.0450 C.2 1 UNK 0.0717
27 H 0.9381 0.7490 -0.1030 H 1 UNK 0.1551
28 H1 -5.9509 2.4590 -0.0764 H 1 UNK 0.0274
29 H2 -5.3921 1.5068 1.3016 H 1 UNK 0.0274
30 H3 -6.9042 0.2453 -0.1471 H 1 UNK 0.0274
31 H4 -5.7498 0.4580 -1.4662 H 1 UNK 0.0274
32 H5 -4.1471 1.6939 -2.2693 H 1 UNK 0.0238
33 H6 -2.7963 2.7104 -1.8276 H 1 UNK 0.0238
34 H7 -4.4290 3.3158 -1.6834 H 1 UNK 0.0238
35 H8 -3.4221 2.6757 1.8185 H 1 UNK 0.0238
36 H9 -4.0051 3.8901 0.7057 H 1 UNK 0.0238
37 H10 -2.3723 3.2848 0.5615 H 1 UNK 0.0238
38 H11 -5.2414 -0.4867 2.1651 H 1 UNK 0.0238
39 H12 -5.0306 -2.1772 1.7768 H 1 UNK 0.0238
40 H13 -6.5793 -1.4091 1.5230 H 1 UNK 0.0238
41 H14 -5.2214 -1.7889 -1.8976 H 1 UNK 0.0238
42 H15 -6.5679 -2.1708 -0.8516 H 1 UNK 0.0238
43 H16 -5.0192 -2.9389 -0.5977 H 1 UNK 0.0238
44 H17 -1.1886 1.7108 -0.1709 H 1 UNK 0.0639
45 H18 -3.1077 -2.7014 0.2420 H 1 UNK 0.0621
46 H19 -0.7094 -2.4296 0.2147 H 1 UNK 0.0636
47 H20 3.7595 -2.4594 -0.7751 H 1 UNK 0.0625
48 H21 2.5095 1.2003 0.8451 H 1 UNK 0.0625
49 H22 6.0594 -1.6579 -0.8244 H 1 UNK 0.0624
50 H23 4.8062 2.0108 0.7996 H 1 UNK 0.0624
@<TRIPOS>BOND
1 1 19 2
2 2 26 ar
3 3 26 ar
4 4 17 1
5 4 19 am
6 5 7 1
7 5 9 1
8 5 11 1
9 5 12 1
10 6 8 1
11 6 10 1
12 6 13 1
13 6 14 1
14 7 8 1
15 9 10 ar
16 9 15 ar
17 10 16 ar
18 15 17 ar
19 16 18 ar
20 17 18 ar
21 19 20 1
22 20 21 ar
23 20 22 ar
24 21 23 ar
25 22 24 ar
26 23 25 ar
27 24 25 ar
28 25 26 1
29 4 27 1
30 7 28 1
31 7 29 1
32 8 30 1
33 8 31 1
34 11 32 1
35 11 33 1
36 11 34 1
37 12 35 1
38 12 36 1
39 12 37 1
40 13 38 1
41 13 39 1
42 13 40 1
43 14 41 1
44 14 42 1
45 14 43 1
46 15 44 1
47 16 45 1
48 18 46 1
49 21 47 1
50 22 48 1
51 23 49 1
52 24 50 1
@<TRIPOS>MOLECULE
FDBD01352
59 62 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 8.5051 1.5057 0.1946 F 1 UNK -0.2054
2 O 3.8185 2.1440 -0.6769 O.2 1 UNK -0.3543
3 O1 -3.7872 -2.0919 -0.4933 O.3 1 UNK -0.4881
4 O2 -3.3070 -0.7197 1.8756 O.3 1 UNK -0.4914
5 O3 -5.5606 3.9747 -1.0458 O.2 1 UNK -0.2924
6 N -0.3687 -2.2950 0.0628 N.4 1 UNK 0.2353
7 N1 2.7186 1.3005 -0.5800 N.ar 1 UNK -0.0818
8 C 2.2770 -1.0276 0.0628 C.3 1 UNK 0.0148
9 C1 1.2306 -0.7538 1.1552 C.3 1 UNK -0.0040
10 C2 1.5762 -1.4757 -1.2301 C.3 1 UNK -0.0040
11 C3 0.2864 -1.9457 1.3307 C.3 1 UNK -0.0313
12 C4 0.6197 -2.6416 -0.9676 C.3 1 UNK -0.0313
13 C5 -1.3095 -3.3976 0.2601 C.3 1 UNK -0.0288
14 C6 3.2133 0.1397 -0.1551 C.ar 1 UNK 0.0948
15 C7 -2.0743 -3.6782 -1.0294 C.3 1 UNK 0.0217
16 C8 4.6021 0.1709 0.0365 C.ar 1 UNK 0.0447
17 C9 4.9407 1.4677 -0.3085 C.ar 1 UNK 0.1702
18 C10 -2.8489 -2.4535 -1.4973 C.3 1 UNK 0.0946
19 C11 5.6122 -0.7098 0.4505 C.ar 1 UNK -0.0464
20 C12 6.2364 1.9752 -0.2756 C.ar 1 UNK 0.0192
21 C13 6.9297 -0.2320 0.4957 C.ar 1 UNK -0.0256
22 C14 7.2335 1.0860 0.1389 C.ar 1 UNK 0.1270
23 C15 -4.0949 -0.7606 -0.3847 C.ar 1 UNK 0.1619
24 C16 -3.8527 -0.0805 0.8036 C.ar 1 UNK 0.1622
25 C17 -4.6517 -0.1029 -1.4762 C.ar 1 UNK -0.0156
26 C18 -4.1711 1.2742 0.9018 C.ar 1 UNK -0.0058
27 C19 -4.9704 1.2515 -1.3781 C.ar 1 UNK -0.0476
28 C20 -4.7301 1.9400 -0.1890 C.ar 1 UNK 0.0208
29 C21 -5.0613 3.3525 -0.0872 C.2 1 UNK 0.1602
30 C22 -4.2105 -1.3278 2.7966 C.3 1 UNK 0.0790
31 C23 -4.8012 4.1114 1.2096 C.3 1 UNK -0.0014
32 H -0.8858 -1.4771 -0.2597 H 1 UNK 0.2033
33 H1 2.9051 -1.8272 0.3960 H 1 UNK 0.0369
34 H2 0.6578 0.1075 0.8814 H 1 UNK 0.0323
35 H3 1.7426 -0.5889 2.0802 H 1 UNK 0.0323
36 H4 2.3160 -1.7844 -1.9388 H 1 UNK 0.0323
37 H5 1.0090 -0.6519 -1.6103 H 1 UNK 0.0323
38 H6 0.8481 -2.7880 1.6771 H 1 UNK 0.0815
39 H7 -0.4687 -1.6785 2.0402 H 1 UNK 0.0815
40 H8 0.1076 -2.8843 -1.8752 H 1 UNK 0.0815
41 H9 1.1909 -3.4778 -0.6222 H 1 UNK 0.0815
42 H10 -2.0029 -3.1361 1.0319 H 1 UNK 0.0815
43 H11 -0.7640 -4.2748 0.5391 H 1 UNK 0.0815
44 H12 -2.7620 -4.4799 -0.8582 H 1 UNK 0.0350
45 H13 -1.3671 -3.9382 -1.7891 H 1 UNK 0.0350
46 H14 -2.1715 -1.6424 -1.6649 H 1 UNK 0.0698
47 H15 -3.3615 -2.6753 -2.4100 H 1 UNK 0.0698
48 H16 5.3918 -1.6828 0.7146 H 1 UNK 0.0626
49 H17 6.4488 2.9496 -0.5412 H 1 UNK 0.0684
50 H18 7.6882 -0.8635 0.7973 H 1 UNK 0.0646
51 H19 -4.8283 -0.6146 -2.3548 H 1 UNK 0.0655
52 H20 -3.9931 1.7837 1.7814 H 1 UNK 0.0662
53 H21 -5.3839 1.7441 -2.1852 H 1 UNK 0.0626
54 H22 -3.6567 -1.7919 3.5858 H 1 UNK 0.0660
55 H23 -4.7944 -2.0665 2.2884 H 1 UNK 0.0660
56 H24 -4.8582 -0.5812 3.2065 H 1 UNK 0.0660
57 H25 -5.1068 5.1303 1.0940 H 1 UNK 0.0309
58 H26 -3.7569 4.0762 1.4402 H 1 UNK 0.0309
59 H27 -5.3574 3.6602 2.0046 H 1 UNK 0.0309
@<TRIPOS>BOND
1 1 22 1
2 2 7 ar
3 2 17 ar
4 3 18 1
5 3 23 1
6 4 24 1
7 4 30 1
8 5 29 2
9 6 11 1
10 6 12 1
11 6 13 1
12 7 14 ar
13 8 9 1
14 8 10 1
15 8 14 1
16 9 11 1
17 10 12 1
18 13 15 1
19 14 16 ar
20 15 18 1
21 16 17 ar
22 16 19 ar
23 17 20 ar
24 19 21 ar
25 20 22 ar
26 21 22 ar
27 23 24 ar
28 23 25 ar
29 24 26 ar
30 25 27 ar
31 26 28 ar
32 27 28 ar
33 28 29 1
34 29 31 1
35 6 32 1
36 8 33 1
37 9 34 1
38 9 35 1
39 10 36 1
40 10 37 1
41 11 38 1
42 11 39 1
43 12 40 1
44 12 41 1
45 13 42 1
46 13 43 1
47 15 44 1
48 15 45 1
49 18 46 1
50 18 47 1
51 19 48 1
52 20 49 1
53 21 50 1
54 25 51 1
55 26 52 1
56 27 53 1
57 30 54 1
58 30 55 1
59 30 56 1
60 31 57 1
61 31 58 1
62 31 59 1
@<TRIPOS>MOLECULE
FDBD01353
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.3428 -2.5664 -0.1357 Cl 1 UNK -0.0797
2 Cl1 -0.0628 2.2894 -0.5978 Cl 1 UNK -0.0797
3 O 0.0870 -0.6903 -0.6824 O.3 1 UNK -0.4741
4 N -2.5365 0.5713 1.1200 N.pl3 1 UNK -0.2306
5 N1 -2.8372 -0.5165 -0.8693 N.2 1 UNK -0.0803
6 C -0.8011 -1.0297 0.3763 C.3 1 UNK 0.1984
7 C1 -2.0997 -0.3108 0.1866 C.2 1 UNK 0.3217
8 C2 -3.7951 1.1147 0.7039 C.3 1 UNK 0.1195
9 C3 -4.0110 0.3867 -0.6369 C.3 1 UNK 0.1673
10 C4 -0.9899 -2.5375 0.3741 C.3 1 UNK -0.0163
11 C5 1.2595 -0.0759 -0.3303 C.ar 1 UNK 0.1582
12 C6 2.3872 -0.8435 -0.0498 C.ar 1 UNK 0.0840
13 C7 1.3185 1.3137 -0.2550 C.ar 1 UNK 0.0840
14 C8 3.5814 -0.2177 0.3084 C.ar 1 UNK -0.0397
15 C9 2.5128 1.9392 0.1033 C.ar 1 UNK -0.0397
16 C10 3.6441 1.1735 0.3848 C.ar 1 UNK -0.0588
17 H -2.0633 0.8017 1.9520 H 1 UNK 0.2913
18 H1 -0.4015 -0.7329 1.3235 H 1 UNK 0.0858
19 H2 -3.7386 2.1747 0.5692 H 1 UNK 0.0765
20 H3 -4.5869 0.9757 1.4100 H 1 UNK 0.0765
21 H4 -4.9108 -0.1909 -0.5955 H 1 UNK 0.0829
22 H5 -4.0979 1.0951 -1.4341 H 1 UNK 0.0829
23 H6 -1.3895 -2.8455 -0.5695 H 1 UNK 0.0271
24 H7 -1.6670 -2.8133 1.1553 H 1 UNK 0.0271
25 H8 -0.0461 -3.0154 0.5349 H 1 UNK 0.0271
26 H9 4.4185 -0.7842 0.5169 H 1 UNK 0.0633
27 H10 2.5593 2.9686 0.1601 H 1 UNK 0.0633
28 H11 4.5276 1.6364 0.6496 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 12 1
2 2 13 1
3 3 6 1
4 3 11 1
5 4 7 1
6 4 8 1
7 5 7 2
8 5 9 1
9 6 7 1
10 6 10 1
11 8 9 1
12 11 12 ar
13 11 13 ar
14 12 14 ar
15 13 15 ar
16 14 16 ar
17 15 16 ar
18 4 17 1
19 6 18 1
20 8 19 1
21 8 20 1
22 9 21 1
23 9 22 1
24 10 23 1
25 10 24 1
26 10 25 1
27 14 26 1
28 15 27 1
29 16 28 1
@<TRIPOS>MOLECULE
FDBD01354
40 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 7.9744 0.1726 0.0841 F 1 UNK -0.2055
2 O -6.0694 -0.0822 0.0241 O.3 1 UNK -0.4504
3 O1 -4.5007 -1.7457 -0.0177 O.2 1 UNK -0.2261
4 N 1.6937 0.3610 -0.0488 N.pl3 1 UNK -0.3397
5 N1 -3.9014 0.5210 0.0106 N.am 1 UNK -0.2494
6 N2 -2.4118 2.9412 0.0319 N.pl3 1 UNK -0.3565
7 C 2.4536 -0.8700 -0.0751 C.3 1 UNK 0.0344
8 C1 0.3105 0.4072 -0.0341 C.ar 1 UNK 0.0292
9 C2 3.9185 -0.5940 -0.0332 C.ar 1 UNK -0.0302
10 C3 -2.5038 0.5001 -0.0043 C.ar 1 UNK 0.0572
11 C4 -0.3728 1.6382 -0.0085 C.ar 1 UNK -0.0184
12 C5 -1.7668 1.6843 0.0062 C.ar 1 UNK 0.0479
13 C6 -0.4529 -0.7762 -0.0443 C.ar 1 UNK -0.0390
14 C7 -1.8469 -0.7302 -0.0294 C.ar 1 UNK -0.0369
15 C8 4.6304 -0.4221 -1.2203 C.ar 1 UNK -0.0544
16 C9 4.5767 -0.5072 1.1936 C.ar 1 UNK -0.0544
17 C10 6.0005 -0.1635 -1.1807 C.ar 1 UNK -0.0261
18 C11 5.9469 -0.2484 1.2331 C.ar 1 UNK -0.0261
19 C12 6.6588 -0.0766 0.0461 C.ar 1 UNK 0.1234
20 C13 -4.7841 -0.5541 0.0037 C.2 1 UNK 0.4046
21 C14 -7.1035 -1.0734 0.0192 C.3 1 UNK 0.0913
22 C15 -8.4498 -0.3817 0.0437 C.3 1 UNK -0.0305
23 H 2.1877 1.2126 -0.0409 H 1 UNK 0.1464
24 H1 -4.3155 1.4140 0.0283 H 1 UNK 0.1582
25 H2 -3.3950 2.9898 0.0425 H 1 UNK 0.1424
26 H3 -1.8780 3.7684 0.0392 H 1 UNK 0.1424
27 H4 2.2236 -1.4042 -0.9732 H 1 UNK 0.0511
28 H5 2.1912 -1.4513 0.7841 H 1 UNK 0.0511
29 H6 0.1654 2.5187 -0.0005 H 1 UNK 0.0655
30 H7 0.0258 -1.6903 -0.0631 H 1 UNK 0.0637
31 H8 -2.3922 -1.6063 -0.0369 H 1 UNK 0.0637
32 H9 4.1434 -0.4862 -2.1279 H 1 UNK 0.0622
33 H10 4.0500 -0.6344 2.0719 H 1 UNK 0.0622
34 H11 6.5272 -0.0365 -2.0590 H 1 UNK 0.0646
35 H12 6.4339 -0.1841 2.1407 H 1 UNK 0.0646
36 H13 -7.0055 -1.6982 0.8823 H 1 UNK 0.0695
37 H14 -7.0226 -1.6756 -0.8615 H 1 UNK 0.0695
38 H15 -8.5261 0.2191 0.9258 H 1 UNK 0.0262
39 H16 -9.2281 -1.1160 0.0439 H 1 UNK 0.0262
40 H17 -8.5468 0.2407 -0.8212 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 19 1
2 2 20 1
3 2 21 1
4 3 20 2
5 4 7 1
6 4 8 1
7 5 10 1
8 5 20 am
9 6 12 1
10 7 9 1
11 8 11 ar
12 8 13 ar
13 9 15 ar
14 9 16 ar
15 10 12 ar
16 10 14 ar
17 11 12 ar
18 13 14 ar
19 15 17 ar
20 16 18 ar
21 17 19 ar
22 18 19 ar
23 21 22 1
24 4 23 1
25 5 24 1
26 6 25 1
27 6 26 1
28 7 27 1
29 7 28 1
30 11 29 1
31 13 30 1
32 14 31 1
33 15 32 1
34 16 33 1
35 17 34 1
36 18 35 1
37 21 36 1
38 21 37 1
39 22 38 1
40 22 39 1
41 22 40 1
@<TRIPOS>MOLECULE
FDBD01355
49 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.7308 1.3834 0.1334 S.2 1 UNK -0.0877
2 O -0.4834 -1.6051 0.3426 O.2 1 UNK -0.2865
3 N 5.0249 -0.5506 -0.1546 N.4 1 UNK 0.2359
4 N1 1.3756 0.0125 -0.0520 N.pl3 1 UNK -0.3382
5 C 3.6127 -0.8883 -0.0290 C.3 1 UNK -0.0161
6 C1 2.7549 0.3646 -0.1501 C.3 1 UNK 0.0492
7 C2 0.3356 0.9730 -0.1019 C.ar 1 UNK 0.0393
8 C3 -1.0269 0.6453 0.0133 C.ar 1 UNK 0.0570
9 C4 5.8525 -1.7559 -0.0777 C.3 1 UNK -0.0348
10 C5 5.4217 0.4039 0.8823 C.3 1 UNK -0.0348
11 C6 -1.9876 1.6591 -0.0232 C.ar 1 UNK 0.0282
12 C7 -1.5663 2.9913 -0.1756 C.ar 1 UNK -0.0359
13 C8 -1.3815 -0.7850 0.1716 C.ar 1 UNK 0.1970
14 C9 0.7385 2.2988 -0.2544 C.ar 1 UNK -0.0398
15 C10 -2.7849 -1.2578 0.1188 C.ar 1 UNK 0.0361
16 C11 -0.2132 3.3093 -0.2916 C.ar 1 UNK -0.0560
17 C12 -3.8734 -0.3822 0.0896 C.ar 1 UNK 0.0236
18 C13 5.4581 -2.7618 -1.1458 C.3 1 UNK -0.0245
19 C14 6.8752 0.8156 0.7224 C.3 1 UNK -0.0245
20 C15 -2.5295 4.1397 -0.2230 C.3 1 UNK -0.0386
21 C16 -3.0077 -2.6460 0.0988 C.ar 1 UNK -0.0498
22 C17 -5.1736 -0.9136 0.0401 C.ar 1 UNK -0.0473
23 C18 -4.3032 -3.1586 0.0479 C.ar 1 UNK -0.0610
24 C19 -5.3876 -2.2916 0.0181 C.ar 1 UNK -0.0607
25 H 5.1678 -0.1166 -1.0665 H 1 UNK 0.2034
26 H1 1.1370 -0.9367 0.0547 H 1 UNK 0.1463
27 H2 3.4420 -1.3417 0.9250 H 1 UNK 0.0830
28 H3 3.3472 -1.5680 -0.8116 H 1 UNK 0.0830
29 H4 3.0054 1.0450 0.6368 H 1 UNK 0.0514
30 H5 2.9363 0.8290 -1.0969 H 1 UNK 0.0514
31 H6 5.7285 -2.2036 0.8862 H 1 UNK 0.0812
32 H7 6.8733 -1.4768 -0.2354 H 1 UNK 0.0812
33 H8 5.2910 -0.0495 1.8426 H 1 UNK 0.0812
34 H9 4.8101 1.2771 0.7911 H 1 UNK 0.0812
35 H10 1.7410 2.5286 -0.3394 H 1 UNK 0.0636
36 H11 0.0797 4.2924 -0.4047 H 1 UNK 0.0621
37 H12 4.4383 -3.0523 -1.0029 H 1 UNK 0.0281
38 H13 6.0879 -3.6238 -1.0739 H 1 UNK 0.0281
39 H14 5.5703 -2.3177 -2.1128 H 1 UNK 0.0281
40 H15 7.5020 -0.0470 0.8110 H 1 UNK 0.0281
41 H16 7.1315 1.5224 1.4837 H 1 UNK 0.0281
42 H17 7.0158 1.2614 -0.2401 H 1 UNK 0.0281
43 H18 -3.5292 3.7710 -0.1247 H 1 UNK 0.0278
44 H19 -2.4284 4.6517 -1.1571 H 1 UNK 0.0278
45 H20 -2.3182 4.8158 0.5790 H 1 UNK 0.0278
46 H21 -2.2036 -3.2924 0.1221 H 1 UNK 0.0625
47 H22 -5.9831 -0.2738 0.0197 H 1 UNK 0.0629
48 H23 -4.4558 -4.1791 0.0324 H 1 UNK 0.0618
49 H24 -6.3486 -2.6657 -0.0202 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 11 ar
2 1 17 ar
3 2 13 2
4 3 5 1
5 3 9 1
6 3 10 1
7 4 6 1
8 4 7 1
9 5 6 1
10 7 8 ar
11 7 14 ar
12 8 11 ar
13 8 13 ar
14 9 18 1
15 10 19 1
16 11 12 ar
17 12 16 ar
18 12 20 1
19 13 15 ar
20 14 16 ar
21 15 17 ar
22 15 21 ar
23 17 22 ar
24 21 23 ar
25 22 24 ar
26 23 24 ar
27 3 25 1
28 4 26 1
29 5 27 1
30 5 28 1
31 6 29 1
32 6 30 1
33 9 31 1
34 9 32 1
35 10 33 1
36 10 34 1
37 14 35 1
38 16 36 1
39 18 37 1
40 18 38 1
41 18 39 1
42 19 40 1
43 19 41 1
44 19 42 1
45 20 43 1
46 20 44 1
47 20 45 1
48 21 46 1
49 22 47 1
50 23 48 1
51 24 49 1
@<TRIPOS>MOLECULE
FDBD01356
65 68 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.7410 0.1672 1.0330 O.3 1 UNK -0.3803
2 O1 2.4094 -1.0345 -1.9446 O.2 1 UNK -0.2957
3 O2 -2.8252 -0.3222 -0.5667 O.3 1 UNK -0.4506
4 O3 -0.5293 -2.4550 1.9045 O.3 1 UNK -0.3844
5 O4 1.9606 -4.4510 1.2058 O.3 1 UNK -0.3906
6 O5 -3.3396 -0.4470 1.6740 O.2 1 UNK -0.2453
7 C 3.1217 1.2311 -0.1747 C.3 1 UNK -0.0193
8 C1 2.2868 2.3553 -0.7790 C.3 1 UNK -0.0311
9 C2 3.0489 2.5709 0.5055 C.3 1 UNK -0.0277
10 C3 2.2806 0.0704 0.1980 C.3 1 UNK 0.0405
11 C4 0.7594 2.3428 -0.7250 C.3 1 UNK -0.0455
12 C5 0.2305 -0.2601 -1.2332 C.3 1 UNK 0.0856
13 C6 0.0276 1.2701 -1.6022 C.3 1 UNK -0.0248
14 C7 -0.4772 -0.8420 0.0633 C.3 1 UNK 0.1519
15 C8 1.7105 -0.4912 -1.0918 C.2 1 UNK 0.1534
16 C9 2.2387 2.6480 1.7570 C.3 1 UNK -0.0593
17 C10 4.2690 3.4274 0.5614 C.3 1 UNK -0.0593
18 C11 2.6762 -1.1210 0.9714 C.2 1 UNK -0.0696
19 C12 -0.3504 -1.1861 -2.2793 C.2 1 UNK -0.0651
20 C13 0.2761 -2.0785 0.7721 C.3 1 UNK 0.1120
21 C14 -1.8475 -1.3512 -0.4864 C.3 1 UNK 0.1567
22 C15 0.3554 1.5670 -3.0812 C.3 1 UNK -0.0611
23 C16 1.7562 -2.0754 1.2410 C.2 1 UNK -0.0167
24 C17 -1.4913 -1.7613 -1.8798 C.2 1 UNK -0.0326
25 C18 2.1877 -3.3065 2.0011 C.3 1 UNK 0.0678
26 C19 -2.3571 -2.6735 -2.6702 C.3 1 UNK -0.0402
27 C20 -3.2695 0.1761 0.6241 C.2 1 UNK 0.3352
28 C21 -3.6682 1.6066 0.4565 C.2 1 UNK 0.0294
29 C22 -4.1492 2.0582 -0.8905 C.3 1 UNK -0.0333
30 C23 -3.5284 2.3865 1.5444 C.2 1 UNK -0.0774
31 C24 -3.0213 1.9787 2.8914 C.3 1 UNK -0.0461
32 H 0.0974 0.4998 1.3898 H 1 UNK 0.2105
33 H1 -1.4643 -2.4673 1.6465 H 1 UNK 0.2103
34 H2 2.2373 -5.2431 1.6926 H 1 UNK 0.2098
35 H3 3.9687 0.6168 -0.3986 H 1 UNK 0.0319
36 H4 2.2467 2.8098 -1.7468 H 1 UNK 0.0309
37 H5 1.6917 0.5745 0.9355 H 1 UNK 0.0423
38 H6 0.4169 3.3063 -1.0401 H 1 UNK 0.0271
39 H7 0.5182 2.0881 0.2859 H 1 UNK 0.0271
40 H8 -1.0147 1.3828 -1.3881 H 1 UNK 0.0312
41 H9 1.3789 2.0179 1.6646 H 1 UNK 0.0235
42 H10 1.9249 3.6584 1.9171 H 1 UNK 0.0235
43 H11 2.8316 2.3230 2.5863 H 1 UNK 0.0235
44 H12 4.8114 3.3358 -0.3563 H 1 UNK 0.0235
45 H13 4.8887 3.1127 1.3749 H 1 UNK 0.0235
46 H14 3.9820 4.4480 0.7057 H 1 UNK 0.0235
47 H15 3.6473 -1.2260 1.3044 H 1 UNK 0.0580
48 H16 0.0850 -1.3556 -3.1995 H 1 UNK 0.0583
49 H17 0.3711 -2.7351 -0.0674 H 1 UNK 0.0672
50 H18 -2.2673 -2.1122 0.1378 H 1 UNK 0.0813
51 H19 1.4052 1.4415 -3.2460 H 1 UNK 0.0233
52 H20 0.0757 2.5733 -3.3134 H 1 UNK 0.0233
53 H21 -0.1875 0.8920 -3.7093 H 1 UNK 0.0233
54 H22 3.2294 -3.2350 2.2350 H 1 UNK 0.0605
55 H23 1.6245 -3.3831 2.9076 H 1 UNK 0.0605
56 H24 -1.9196 -2.8351 -3.6332 H 1 UNK 0.0276
57 H25 -3.3254 -2.2335 -2.7877 H 1 UNK 0.0276
58 H26 -2.4500 -3.6089 -2.1591 H 1 UNK 0.0276
59 H27 -4.1595 1.2260 -1.5630 H 1 UNK 0.0280
60 H28 -3.4930 2.8141 -1.2686 H 1 UNK 0.0280
61 H29 -5.1382 2.4567 -0.8009 H 1 UNK 0.0280
62 H30 -3.8014 3.3760 1.4375 H 1 UNK 0.0574
63 H31 -2.7721 0.9382 2.8787 H 1 UNK 0.0272
64 H32 -3.7789 2.1551 3.6261 H 1 UNK 0.0272
65 H33 -2.1502 2.5512 3.1329 H 1 UNK 0.0272
@<TRIPOS>BOND
1 1 14 1
2 2 15 2
3 3 21 1
4 3 27 1
5 4 20 1
6 5 25 1
7 6 27 2
8 7 8 1
9 7 9 1
10 7 10 1
11 8 9 1
12 8 11 1
13 9 16 1
14 9 17 1
15 10 15 1
16 10 18 1
17 11 13 1
18 12 13 1
19 12 14 1
20 12 15 1
21 12 19 1
22 13 22 1
23 14 20 1
24 14 21 1
25 18 23 2
26 19 24 2
27 20 23 1
28 21 24 1
29 23 25 1
30 24 26 1
31 27 28 1
32 28 29 1
33 28 30 2
34 30 31 1
35 1 32 1
36 4 33 1
37 5 34 1
38 7 35 1
39 8 36 1
40 10 37 1
41 11 38 1
42 11 39 1
43 13 40 1
44 16 41 1
45 16 42 1
46 16 43 1
47 17 44 1
48 17 45 1
49 17 46 1
50 18 47 1
51 19 48 1
52 20 49 1
53 21 50 1
54 22 51 1
55 22 52 1
56 22 53 1
57 25 54 1
58 25 55 1
59 26 56 1
60 26 57 1
61 26 58 1
62 29 59 1
63 29 60 1
64 29 61 1
65 30 62 1
66 31 63 1
67 31 64 1
68 31 65 1
@<TRIPOS>MOLECULE
FDBD01357
29 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -2.1506 2.1234 -0.0003 F 1 UNK -0.2047
2 O -1.6677 -2.0089 0.0008 O.2 1 UNK -0.3324
3 O1 5.6122 1.7329 0.0023 O.co2 1 UNK -0.5446
4 O2 3.6201 2.8275 -0.0007 O.co2 1 UNK -0.5446
5 N -0.5502 -0.0677 -0.0020 N.ar 1 UNK -0.1870
6 N1 -0.3073 -2.3425 0.0005 N.ar 1 UNK -0.0557
7 C 1.7129 -0.9906 -0.0010 C.ar 1 UNK 0.0231
8 C1 0.2853 -1.1455 -0.0007 C.ar 1 UNK 0.2024
9 C2 -3.0395 -0.0825 -0.0008 C.ar 1 UNK 0.0745
10 C3 -1.7221 -0.6512 -0.0011 C.ar 1 UNK 0.2615
11 C4 2.2765 0.2854 -0.0010 C.ar 1 UNK -0.0421
12 C5 3.6633 0.4354 -0.0001 C.ar 1 UNK -0.0020
13 C6 2.5362 -2.1166 -0.0001 C.ar 1 UNK -0.0509
14 C7 4.4865 -0.6906 0.0008 C.ar 1 UNK -0.0529
15 C8 3.9229 -1.9666 0.0007 C.ar 1 UNK -0.0605
16 C9 -3.2134 1.3056 -0.0007 C.ar 1 UNK 0.1357
17 C10 -4.1629 -0.9160 0.0003 C.ar 1 UNK -0.0466
18 C11 -4.4959 1.8537 0.0005 C.ar 1 UNK -0.0257
19 C12 -5.4456 -0.3679 0.0012 C.ar 1 UNK -0.0609
20 C13 -5.6121 1.0170 0.0015 C.ar 1 UNK -0.0590
21 C14 4.2513 1.7656 0.0000 C.2 1 UNK 0.0717
22 H 1.6674 1.1185 -0.0017 H 1 UNK 0.0631
23 H1 2.1193 -3.0606 -0.0000 H 1 UNK 0.0625
24 H2 5.5125 -0.5797 0.0015 H 1 UNK 0.0624
25 H3 4.5320 -2.7997 0.0012 H 1 UNK 0.0618
26 H4 -4.0422 -1.9409 0.0004 H 1 UNK 0.0626
27 H5 -4.6191 2.8783 0.0006 H 1 UNK 0.0646
28 H6 -6.2713 -0.9869 0.0016 H 1 UNK 0.0618
29 H7 -6.5610 1.4226 0.0025 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 16 1
2 2 6 ar
3 2 10 ar
4 3 21 ar
5 4 21 ar
6 5 8 ar
7 5 10 ar
8 6 8 ar
9 7 8 1
10 7 11 ar
11 7 13 ar
12 9 10 1
13 9 16 ar
14 9 17 ar
15 11 12 ar
16 12 14 ar
17 12 21 1
18 13 15 ar
19 14 15 ar
20 16 18 ar
21 17 19 ar
22 18 20 ar
23 19 20 ar
24 11 22 1
25 13 23 1
26 14 24 1
27 15 25 1
28 17 26 1
29 18 27 1
30 19 28 1
31 20 29 1
@<TRIPOS>MOLECULE
FDBD01358
58 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.2243 -3.0475 -1.1233 O.3 1 UNK -0.3819
2 O1 6.6525 -0.1732 2.1517 O.3 1 UNK -0.5014
3 O2 5.7130 3.6829 -0.8018 O.2 1 UNK -0.2148
4 N -0.3292 -1.7246 -0.9626 N.4 1 UNK 0.2317
5 N1 5.6468 1.6484 0.2743 N.am 1 UNK -0.1414
6 C -1.5695 -1.4260 -0.2628 C.3 1 UNK -0.0144
7 C1 -1.7478 0.0789 0.0277 C.3 1 UNK 0.0161
8 C2 -2.8147 -1.8626 -1.0614 C.3 1 UNK 0.0161
9 C3 -3.2401 0.1775 0.1037 C.ar 1 UNK -0.0384
10 C4 -3.8455 -0.9239 -0.5140 C.ar 1 UNK -0.0384
11 C5 -4.0006 1.2002 0.6447 C.ar 1 UNK -0.0547
12 C6 -5.2234 -1.0249 -0.6029 C.ar 1 UNK -0.0547
13 C7 0.8258 -1.2957 -0.1847 C.3 1 UNK -0.0025
14 C8 -5.3917 1.1005 0.5705 C.ar 1 UNK -0.0442
15 C9 -5.9986 -0.0039 -0.0486 C.ar 1 UNK -0.0442
16 C10 2.1316 -1.6392 -0.9120 C.3 1 UNK 0.1204
17 C11 -6.2226 2.1956 1.1572 C.3 1 UNK -0.0303
18 C12 -7.4874 -0.1054 -0.1329 C.3 1 UNK -0.0303
19 C13 3.3412 -1.1998 -0.1165 C.ar 1 UNK -0.0004
20 C14 3.9257 0.0448 -0.3088 C.ar 1 UNK 0.0555
21 C15 -6.5260 3.2957 0.1453 C.3 1 UNK -0.0613
22 C16 -8.0854 -0.8316 1.0678 C.3 1 UNK -0.0613
23 C17 3.8454 -2.0958 0.8165 C.ar 1 UNK -0.0515
24 C18 5.0440 0.3907 0.4586 C.ar 1 UNK 0.2516
25 C19 4.9606 -1.7433 1.5779 C.ar 1 UNK -0.0132
26 C20 3.4135 1.0042 -1.2842 C.2 1 UNK -0.0382
27 C21 5.5637 -0.4985 1.4010 C.ar 1 UNK 0.1888
28 C22 4.0023 2.1949 -1.4433 C.2 1 UNK 0.0535
29 C23 5.1923 2.5817 -0.6369 C.2 1 UNK 0.4070
30 H 1.4560 -3.3493 -1.6328 H 1 UNK 0.2105
31 H1 7.0657 0.6605 2.0411 H 1 UNK 0.2924
32 H2 -0.3267 -1.2382 -1.8592 H 1 UNK 0.2017
33 H3 -0.2700 -2.7332 -1.1029 H 1 UNK 0.2017
34 H4 6.4325 1.8748 0.8226 H 1 UNK 0.4476
35 H5 -1.4900 -1.9756 0.6518 H 1 UNK 0.0857
36 H6 -1.3535 0.6817 -0.7635 H 1 UNK 0.0368
37 H7 -1.2368 0.4240 0.9022 H 1 UNK 0.0368
38 H8 -3.0691 -2.8834 -0.8663 H 1 UNK 0.0368
39 H9 -2.6964 -1.8185 -2.1239 H 1 UNK 0.0368
40 H10 -3.5513 2.0149 1.0911 H 1 UNK 0.0623
41 H11 -5.6662 -1.8335 -1.0667 H 1 UNK 0.0623
42 H12 0.8125 -1.7899 0.7642 H 1 UNK 0.0843
43 H13 0.7756 -0.2350 -0.0535 H 1 UNK 0.0843
44 H14 2.1173 -1.1203 -1.8477 H 1 UNK 0.0698
45 H15 -5.6943 2.6238 1.9833 H 1 UNK 0.0311
46 H16 -7.1538 1.7700 1.4680 H 1 UNK 0.0311
47 H17 -7.7463 -0.6402 -1.0228 H 1 UNK 0.0311
48 H18 -7.8837 0.8884 -0.1459 H 1 UNK 0.0311
49 H19 -5.6100 3.7402 -0.1837 H 1 UNK 0.0233
50 H20 -7.1403 4.0423 0.6036 H 1 UNK 0.0233
51 H21 -7.0405 2.8763 -0.6939 H 1 UNK 0.0233
52 H22 -7.7053 -1.8311 1.1057 H 1 UNK 0.0233
53 H23 -9.1509 -0.8586 0.9739 H 1 UNK 0.0233
54 H24 -7.8195 -0.3146 1.9661 H 1 UNK 0.0233
55 H25 3.3983 -3.0168 0.9462 H 1 UNK 0.0622
56 H26 5.3396 -2.4051 2.2732 H 1 UNK 0.0656
57 H27 2.5895 0.7611 -1.8560 H 1 UNK 0.0629
58 H28 3.6244 2.8578 -2.1382 H 1 UNK 0.0720
@<TRIPOS>BOND
1 1 16 1
2 2 27 1
3 3 29 2
4 4 6 1
5 4 13 1
6 5 24 1
7 5 29 am
8 6 7 1
9 6 8 1
10 7 9 1
11 8 10 1
12 9 10 ar
13 9 11 ar
14 10 12 ar
15 11 14 ar
16 12 15 ar
17 13 16 1
18 14 15 ar
19 14 17 1
20 15 18 1
21 16 19 1
22 17 21 1
23 18 22 1
24 19 20 ar
25 19 23 ar
26 20 24 ar
27 20 26 1
28 23 25 ar
29 24 27 ar
30 25 27 ar
31 26 28 2
32 28 29 1
33 1 30 1
34 2 31 1
35 4 32 1
36 4 33 1
37 5 34 1
38 6 35 1
39 7 36 1
40 7 37 1
41 8 38 1
42 8 39 1
43 11 40 1
44 12 41 1
45 13 42 1
46 13 43 1
47 16 44 1
48 17 45 1
49 17 46 1
50 18 47 1
51 18 48 1
52 21 49 1
53 21 50 1
54 21 51 1
55 22 52 1
56 22 53 1
57 22 54 1
58 23 55 1
59 25 56 1
60 26 57 1
61 28 58 1
@<TRIPOS>MOLECULE
FDBD01359
100 108 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 11.8218 -3.9021 -1.4119 O.3 1 UNK -0.4521
2 O1 12.8304 -1.8806 3.6347 O.3 1 UNK -0.4253
3 O2 10.3439 -4.5856 0.4364 O.3 1 UNK -0.4522
4 O3 12.0595 -0.6064 5.2830 O.2 1 UNK -0.2507
5 C 13.4369 -1.9724 1.2935 C.ar 1 UNK 0.0261
6 C1 13.2349 -2.4723 0.0019 C.ar 1 UNK 0.0568
7 C2 12.1670 -3.3435 -0.2025 C.ar 1 UNK 0.1756
8 C3 12.5995 -2.3711 2.3487 C.ar 1 UNK 0.1431
9 C4 11.3443 -3.7254 0.8289 C.ar 1 UNK 0.1731
10 C5 11.5414 -3.2648 2.1297 C.ar 1 UNK 0.0376
11 C6 10.6605 -4.6808 -0.9871 C.3 1 UNK 0.2333
12 C7 10.6337 -3.7288 3.2652 C.3 1 UNK -0.0326
13 C8 11.9232 -1.0421 4.1519 C.2 1 UNK 0.3092
14 C9 10.7391 -0.6389 3.3146 C.3 1 UNK 0.0336
15 C10 14.5874 -0.9949 1.5573 C.3 1 UNK 0.0828
16 C11 14.1575 -2.0812 -1.1420 C.3 1 UNK 0.0472
17 N 15.5242 -1.8303 -0.6399 N.4 1 UNK 0.2763
18 C12 15.5854 -0.7687 0.3906 C.3 1 UNK 0.0472
19 C13 17.0117 -0.6589 0.9693 C.3 1 UNK 0.0543
20 C14 16.0608 -3.1197 -0.1588 C.3 1 UNK 0.1273
21 C15 17.4556 -2.9817 0.4855 C.3 1 UNK 0.0542
22 N1 17.4084 -1.9555 1.5397 N.4 1 UNK 0.2509
23 C16 10.7495 4.5739 -1.3951 C.ar 1 UNK -0.0127
24 C17 11.7942 5.0108 -2.2132 C.ar 1 UNK 0.1587
25 C18 13.0237 4.3469 -2.1944 C.ar 1 UNK 0.1618
26 C19 13.1912 3.2424 -1.3538 C.ar 1 UNK -0.0067
27 C20 12.1482 2.7969 -0.5368 C.ar 1 UNK 0.0219
28 C21 10.9233 3.4726 -0.5533 C.ar 1 UNK -0.0293
29 C22 9.7605 3.0328 0.3338 C.3 1 UNK 0.0133
30 C23 12.3704 1.5754 0.3586 C.3 1 UNK 0.1215
31 N2 11.3309 1.4809 1.3991 N.4 1 UNK 0.2435
32 C24 9.9755 1.5943 0.8393 C.3 1 UNK -0.0282
33 O4 11.6085 6.1080 -3.0462 O.3 1 UNK -0.5033
34 O5 14.0644 4.7930 -3.0119 O.3 1 UNK -0.4914
35 C25 15.2847 4.0488 -2.9012 C.3 1 UNK 0.0790
36 C26 13.5391 -0.9763 -2.0314 C.3 1 UNK 0.1396
37 O6 13.4178 0.2864 -1.3612 O.3 1 UNK -0.4542
38 S 14.0383 0.5359 2.3956 S.3 1 UNK -0.1398
39 C27 13.7411 1.7338 1.0533 C.3 1 UNK 0.0552
40 C28 12.3758 0.3562 -0.5241 C.2 1 UNK 0.3650
41 C29 18.6824 -1.8583 2.2689 C.3 1 UNK -0.0417
42 O7 11.4902 -0.4822 -0.4611 O.2 1 UNK -0.2436
43 O8 16.1059 -4.0797 -1.2191 O.3 1 UNK -0.3477
44 C30 18.6707 -1.1864 -0.8778 C.ar 1 UNK -0.0291
45 C31 18.9979 1.5386 -1.4416 C.ar 1 UNK 0.1646
46 C32 18.1439 1.1319 -0.4131 C.ar 1 UNK 0.1678
47 C33 19.5143 -0.7788 -1.9134 C.ar 1 UNK -0.0513
48 C34 19.6716 0.5784 -2.2044 C.ar 1 UNK -0.0049
49 C35 20.5790 0.9882 -3.3605 C.3 1 UNK -0.0361
50 O9 19.1644 2.8973 -1.7011 O.3 1 UNK -0.4912
51 O10 17.4616 2.0835 0.3374 O.3 1 UNK -0.5030
52 C36 20.5226 3.3154 -1.5285 C.3 1 UNK 0.0790
53 C37 17.9721 -0.2277 -0.1386 C.ar 1 UNK 0.0540
54 C38 18.5351 -2.6786 -0.5779 C.3 1 UNK 0.0239
55 H 10.8468 -5.7088 -1.2183 H 1 UNK 0.1166
56 H1 9.8194 -4.2752 -1.5096 H 1 UNK 0.1166
57 H2 10.9430 -3.2680 4.1800 H 1 UNK 0.0280
58 H3 10.6987 -4.7924 3.3618 H 1 UNK 0.0280
59 H4 9.6230 -3.4513 3.0499 H 1 UNK 0.0280
60 H5 10.7957 -1.1211 2.3611 H 1 UNK 0.0342
61 H6 10.7434 0.4224 3.1784 H 1 UNK 0.0342
62 H7 9.8364 -0.9314 3.8091 H 1 UNK 0.0342
63 H8 15.2032 -1.5154 2.2607 H 1 UNK 0.0520
64 H9 14.2640 -2.9023 -1.8197 H 1 UNK 0.0940
65 H10 16.1028 -1.4681 -1.3978 H 1 UNK 0.2078
66 H11 15.3102 0.1395 -0.1038 H 1 UNK 0.0927
67 H12 17.0404 0.0743 1.7481 H 1 UNK 0.0963
68 H13 15.3900 -3.4613 0.6016 H 1 UNK 0.1244
69 H14 17.7307 -3.9122 0.9365 H 1 UNK 0.0938
70 H15 16.7038 -2.2362 2.2217 H 1 UNK 0.2045
71 H16 9.8436 5.0678 -1.4127 H 1 UNK 0.0658
72 H17 14.0975 2.7491 -1.3363 H 1 UNK 0.0660
73 H18 8.8526 3.0747 -0.2308 H 1 UNK 0.0365
74 H19 9.7038 3.6889 1.1771 H 1 UNK 0.0365
75 H20 11.4719 2.2326 2.0740 H 1 UNK 0.2029
76 H21 11.4122 0.5657 1.8419 H 1 UNK 0.2029
77 H22 9.8647 0.9079 0.0259 H 1 UNK 0.0817
78 H23 9.2524 1.3644 1.5938 H 1 UNK 0.0817
79 H24 10.7839 6.5527 -3.0584 H 1 UNK 0.2923
80 H25 16.0168 4.4640 -3.5619 H 1 UNK 0.0660
81 H26 15.1048 3.0275 -3.1648 H 1 UNK 0.0660
82 H27 15.6433 4.0994 -1.8943 H 1 UNK 0.0660
83 H28 12.5645 -1.2931 -2.3390 H 1 UNK 0.0759
84 H29 14.1962 -0.8329 -2.8636 H 1 UNK 0.0759
85 H30 13.7974 2.7200 1.4645 H 1 UNK 0.0445
86 H31 14.4874 1.5535 0.3080 H 1 UNK 0.0445
87 H32 19.4586 -1.5649 1.5933 H 1 UNK 0.0778
88 H33 18.9222 -2.8095 2.6963 H 1 UNK 0.0778
89 H34 18.5930 -1.1298 3.0475 H 1 UNK 0.0778
90 H35 16.7138 -3.7710 -1.9091 H 1 UNK 0.2156
91 H36 20.0246 -1.4845 -2.4671 H 1 UNK 0.0624
92 H37 20.5877 2.0547 -3.4464 H 1 UNK 0.0279
93 H38 20.2130 0.5601 -4.2702 H 1 UNK 0.0279
94 H39 21.5727 0.6372 -3.1757 H 1 UNK 0.0279
95 H40 17.5763 2.9952 0.1539 H 1 UNK 0.2923
96 H41 20.6030 4.3617 -1.7376 H 1 UNK 0.0660
97 H42 21.1521 2.7683 -2.1988 H 1 UNK 0.0660
98 H43 20.8279 3.1287 -0.5201 H 1 UNK 0.0660
99 H44 18.2751 -3.1867 -1.4830 H 1 UNK 0.0371
100 H45 19.4733 -3.0148 -0.1885 H 1 UNK 0.0371
@<TRIPOS>BOND
1 7 1 1
2 1 11 1
3 8 2 1
4 2 13 1
5 9 3 1
6 3 11 1
7 13 4 2
8 5 6 ar
9 5 8 ar
10 6 7 ar
11 7 9 ar
12 8 10 ar
13 10 9 ar
14 10 12 1
15 13 14 1
16 15 5 1
17 18 15 1
18 15 38 1
19 16 6 1
20 17 16 1
21 16 36 1
22 17 20 1
23 18 17 1
24 19 18 1
25 19 22 1
26 53 19 1
27 21 20 1
28 20 43 1
29 22 21 1
30 21 54 1
31 22 41 1
32 23 24 ar
33 28 23 ar
34 25 24 ar
35 24 33 1
36 26 25 ar
37 25 34 1
38 27 26 ar
39 27 28 ar
40 28 29 1
41 32 29 1
42 30 27 1
43 30 31 1
44 39 30 1
45 30 40 1
46 31 32 1
47 34 35 1
48 36 37 1
49 37 40 1
50 38 39 1
51 40 42 2
52 47 44 ar
53 45 46 ar
54 48 45 ar
55 45 50 1
56 46 51 1
57 46 53 ar
58 47 48 ar
59 48 49 1
60 50 52 1
61 53 44 ar
62 54 44 1
63 11 55 1
64 11 56 1
65 12 57 1
66 12 58 1
67 12 59 1
68 14 60 1
69 14 61 1
70 14 62 1
71 15 63 1
72 16 64 1
73 17 65 1
74 18 66 1
75 19 67 1
76 20 68 1
77 21 69 1
78 22 70 1
79 23 71 1
80 26 72 1
81 29 73 1
82 29 74 1
83 31 75 1
84 31 76 1
85 32 77 1
86 32 78 1
87 33 79 1
88 35 80 1
89 35 81 1
90 35 82 1
91 36 83 1
92 36 84 1
93 39 85 1
94 39 86 1
95 41 87 1
96 41 88 1
97 41 89 1
98 43 90 1
99 47 91 1
100 49 92 1
101 49 93 1
102 49 94 1
103 51 95 1
104 52 96 1
105 52 97 1
106 52 98 1
107 54 99 1
108 54 100 1
@<TRIPOS>MOLECULE
FDBD01360
52 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I -0.5450 6.2240 0.6377 I 1 UNK -0.0437
2 F 3.3798 1.2602 0.5780 F 1 UNK -0.2005
3 F1 5.0808 -0.5052 1.7662 F 1 UNK -0.2024
4 F2 0.5137 2.2659 -2.8514 F 1 UNK -0.2035
5 O -3.2588 -3.2492 0.9803 O.3 1 UNK -0.3799
6 O1 0.8962 -2.6351 -2.4053 O.2 1 UNK -0.2699
7 N -0.4317 -2.6471 -0.5252 N.am 1 UNK -0.2915
8 N1 -4.1934 -1.0680 -0.3854 N.4 1 UNK 0.2313
9 N2 1.2103 0.3984 -0.9077 N.pl3 1 UNK -0.3094
10 C -2.2908 -2.4433 0.3028 C.3 1 UNK 0.1392
11 C1 -2.8392 -1.0204 0.1804 C.3 1 UNK 0.0098
12 C2 -0.8598 -2.4906 0.8521 C.3 1 UNK 0.0507
13 C3 -1.7509 -2.9952 -1.0214 C.3 1 UNK 0.0507
14 C4 -2.8473 -0.3605 1.5663 C.3 1 UNK -0.0067
15 C5 -3.4770 1.0280 1.5168 C.3 1 UNK -0.0431
16 C6 -4.7771 0.2691 -0.5010 C.3 1 UNK -0.0333
17 C7 -4.8486 0.9690 0.8537 C.3 1 UNK -0.0124
18 C8 0.7394 -2.4328 -1.2036 C.2 1 UNK 0.2487
19 C9 1.8753 -1.9006 -0.4274 C.ar 1 UNK 0.0610
20 C10 2.0839 -0.5286 -0.2969 C.ar 1 UNK 0.0822
21 C11 2.7469 -2.8022 0.1815 C.ar 1 UNK -0.0449
22 C12 3.1674 -0.0568 0.4443 C.ar 1 UNK 0.1801
23 C13 3.8302 -2.3304 0.9226 C.ar 1 UNK -0.0228
24 C14 4.0404 -0.9578 1.0542 C.ar 1 UNK 0.1603
25 C15 0.8167 1.7044 -0.5633 C.ar 1 UNK 0.0671
26 C16 0.4722 2.6210 -1.5594 C.ar 1 UNK 0.1454
27 C17 0.7692 2.0889 0.7785 C.ar 1 UNK -0.0368
28 C18 0.0823 3.9154 -1.2154 C.ar 1 UNK -0.0115
29 C19 0.3791 3.3831 1.1226 C.ar 1 UNK -0.0467
30 C20 0.0358 4.2965 0.1257 C.ar 1 UNK 0.0162
31 H -3.5299 -2.8079 1.8004 H 1 UNK 0.2106
32 H1 -4.7854 -1.6362 0.2205 H 1 UNK 0.2017
33 H2 -4.1342 -1.4718 -1.3202 H 1 UNK 0.2017
34 H3 0.7959 0.0654 -1.7363 H 1 UNK 0.1523
35 H4 -2.2193 -0.4401 -0.4706 H 1 UNK 0.0880
36 H5 -0.5298 -1.5900 1.3264 H 1 UNK 0.0495
37 H6 -0.5659 -3.1723 1.6227 H 1 UNK 0.0495
38 H7 -1.9132 -4.0420 -1.1723 H 1 UNK 0.0495
39 H8 -2.1117 -2.6578 -1.9705 H 1 UNK 0.0495
40 H9 -1.8400 -0.2739 1.9167 H 1 UNK 0.0321
41 H10 -3.4274 -0.9705 2.2268 H 1 UNK 0.0321
42 H11 -2.8427 1.6825 0.9562 H 1 UNK 0.0269
43 H12 -3.5913 1.3920 2.5165 H 1 UNK 0.0269
44 H13 -5.7661 0.1831 -0.9002 H 1 UNK 0.0814
45 H14 -4.1542 0.8520 -1.1468 H 1 UNK 0.0814
46 H15 -5.2114 1.9657 0.7129 H 1 UNK 0.0317
47 H16 -5.5078 0.4136 1.4876 H 1 UNK 0.0317
48 H17 2.5908 -3.8177 0.0840 H 1 UNK 0.0627
49 H18 4.4763 -2.9969 1.3736 H 1 UNK 0.0647
50 H19 1.0232 1.4141 1.5169 H 1 UNK 0.0637
51 H20 -0.1717 4.5910 -1.9530 H 1 UNK 0.0657
52 H21 0.3444 3.6649 2.1148 H 1 UNK 0.0628
@<TRIPOS>BOND
1 1 30 1
2 2 22 1
3 3 24 1
4 4 26 1
5 5 10 1
6 6 18 2
7 7 12 1
8 7 13 1
9 7 18 am
10 8 11 1
11 8 16 1
12 9 20 1
13 9 25 1
14 10 11 1
15 10 12 1
16 10 13 1
17 11 14 1
18 14 15 1
19 15 17 1
20 16 17 1
21 18 19 1
22 19 20 ar
23 19 21 ar
24 20 22 ar
25 21 23 ar
26 22 24 ar
27 23 24 ar
28 25 26 ar
29 25 27 ar
30 26 28 ar
31 27 29 ar
32 28 30 ar
33 29 30 ar
34 5 31 1
35 8 32 1
36 8 33 1
37 9 34 1
38 11 35 1
39 12 36 1
40 12 37 1
41 13 38 1
42 13 39 1
43 14 40 1
44 14 41 1
45 15 42 1
46 15 43 1
47 16 44 1
48 16 45 1
49 17 46 1
50 17 47 1
51 21 48 1
52 23 49 1
53 27 50 1
54 28 51 1
55 29 52 1
@<TRIPOS>MOLECULE
FDBD01361
27 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 3.4443 0.2026 -0.3718 S.O2 1 UNK 0.0746
2 C 2.6634 -1.3836 -0.2083 C.ar 1 UNK 0.1087
3 C1 3.2437 -2.4968 -0.8220 C.ar 1 UNK -0.0333
4 H 4.1163 -2.3900 -1.3625 H 1 UNK 0.0638
5 C2 2.6455 -3.7540 -0.7057 C.ar 1 UNK -0.0392
6 H1 3.0761 -4.5746 -1.1599 H 1 UNK 0.0636
7 C3 1.4641 -3.8999 0.0258 C.ar 1 UNK 0.0247
8 C4 0.8812 -2.7889 0.6407 C.ar 1 UNK -0.0392
9 H2 0.0086 -2.8964 1.1811 H 1 UNK 0.0636
10 N 0.8857 -5.1143 0.1385 N.pl3 1 UNK -0.3580
11 H3 1.2963 -5.8972 -0.2947 H 1 UNK 0.1423
12 H4 0.0532 -5.2171 0.6539 H 1 UNK 0.1423
13 C5 1.4805 -1.5324 0.5235 C.ar 1 UNK -0.0333
14 H5 1.0496 -0.7121 0.9778 H 1 UNK 0.0638
15 N1 2.9691 1.7204 0.2595 N.pl3 1 UNK -0.1836
16 H6 2.1396 1.7922 0.7849 H 1 UNK 0.1767
17 C6 3.7219 2.8208 0.0433 C.ar 1 UNK 0.2347
18 N2 4.8610 2.7320 -0.6749 N.ar 1 UNK -0.2217
19 C7 5.6230 3.8218 -0.8984 C.ar 1 UNK 0.0327
20 H7 6.4921 3.7411 -1.4490 H 1 UNK 0.0831
21 C8 5.2335 5.0595 -0.3832 C.ar 1 UNK -0.0253
22 H8 5.8039 5.9044 -0.5439 H 1 UNK 0.0648
23 C9 4.0505 5.1219 0.3555 C.ar 1 UNK 0.0327
24 H9 3.7342 6.0215 0.7501 H 1 UNK 0.0831
25 N3 3.3219 4.0043 0.5524 N.ar 1 UNK -0.2217
26 O 3.7508 -0.0188 1.0290 O.2 1 UNK -0.1499
27 O1 2.2982 0.4639 -1.2221 O.2 1 UNK -0.1499
@<TRIPOS>BOND
1 1 27 2
2 1 26 2
3 1 15 1
4 2 1 1
5 15 17 1
6 7 10 1
7 17 25 ar
8 25 23 ar
9 17 18 ar
10 18 19 ar
11 13 2 ar
12 2 3 ar
13 8 13 ar
14 3 5 ar
15 7 8 ar
16 7 5 ar
17 23 21 ar
18 19 21 ar
19 15 16 1
20 10 12 1
21 10 11 1
22 13 14 1
23 3 4 1
24 8 9 1
25 5 6 1
26 23 24 1
27 19 20 1
28 21 22 1
@<TRIPOS>MOLECULE
FDBD01362
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.8216 -1.6197 1.4288 O.2 1 UNK -0.2742
2 O1 -3.2075 1.0433 -1.4967 O.2 1 UNK -0.2752
3 N -2.2771 -0.5129 -0.0238 N.am 1 UNK -0.2445
4 C -0.2661 0.5763 0.5291 C.3 1 UNK 0.0778
5 C1 -0.9948 1.3518 -0.5906 C.3 1 UNK 0.0423
6 C2 -1.1244 -0.6708 0.7160 C.2 1 UNK 0.2323
7 C3 1.1585 0.2137 0.1118 C.ar 1 UNK -0.0322
8 C4 -0.3765 1.3633 1.8509 C.3 1 UNK -0.0467
9 C5 -2.3067 0.6414 -0.7729 C.2 1 UNK 0.2229
10 C6 1.3915 -0.9406 -0.6329 C.ar 1 UNK -0.0576
11 C7 2.2203 1.0385 0.4774 C.ar 1 UNK -0.0576
12 C8 -3.3649 -1.4723 -0.0317 C.3 1 UNK 0.0108
13 C9 2.6920 -1.2718 -1.0135 C.ar 1 UNK -0.0615
14 C10 3.5208 0.7075 0.0968 C.ar 1 UNK -0.0615
15 C11 3.7565 -0.4477 -0.6487 C.ar 1 UNK -0.0617
16 H -0.4255 1.3265 -1.4962 H 1 UNK 0.0372
17 H1 -1.1301 2.3831 -0.3398 H 1 UNK 0.0372
18 H2 -1.4057 1.5698 2.0581 H 1 UNK 0.0243
19 H3 0.1615 2.2841 1.7638 H 1 UNK 0.0243
20 H4 0.0381 0.7820 2.6478 H 1 UNK 0.0243
21 H5 0.6032 -1.5496 -0.9025 H 1 UNK 0.0621
22 H6 2.0449 1.8929 1.0289 H 1 UNK 0.0621
23 H7 -3.1268 -2.2868 0.6200 H 1 UNK 0.0433
24 H8 -3.5080 -1.8411 -1.0259 H 1 UNK 0.0433
25 H9 -4.2623 -0.9967 0.3049 H 1 UNK 0.0433
26 H10 2.8665 -2.1265 -1.5649 H 1 UNK 0.0618
27 H11 4.3085 1.3172 0.3667 H 1 UNK 0.0618
28 H12 4.7186 -0.6926 -0.9304 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 2
2 2 9 2
3 3 6 am
4 3 9 am
5 3 12 1
6 4 5 1
7 4 6 1
8 4 7 1
9 4 8 1
10 5 9 1
11 7 10 ar
12 7 11 ar
13 10 13 ar
14 11 14 ar
15 13 15 ar
16 14 15 ar
17 5 16 1
18 5 17 1
19 8 18 1
20 8 19 1
21 8 20 1
22 10 21 1
23 11 22 1
24 12 23 1
25 12 24 1
26 12 25 1
27 13 26 1
28 14 27 1
29 15 28 1
@<TRIPOS>MOLECULE
FDBD01364
52 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.9109 1.6404 0.2082 S.3 1 UNK -0.0509
2 O 5.8451 -0.5279 0.9326 O.co2 1 UNK -0.5492
3 O1 4.0582 -1.8972 1.2900 O.co2 1 UNK -0.5492
4 O2 -4.3890 1.4640 1.7606 O.3 1 UNK -0.7202
5 O3 -3.3809 2.9881 0.0750 O.2 1 UNK -0.1803
6 O4 -4.9841 1.1733 -0.6533 O.2 1 UNK -0.1803
7 C 2.2939 -0.3225 -0.0673 C.3 1 UNK -0.0208
8 C1 1.2412 0.7534 -0.5205 C.3 1 UNK -0.0031
9 C2 3.7858 0.1350 -0.0208 C.3 1 UNK 0.0109
10 C3 1.4871 2.0396 0.3161 C.3 1 UNK -0.0433
11 C4 2.0683 -1.6376 -0.8309 C.3 1 UNK -0.0446
12 C5 3.9107 1.4711 0.7406 C.3 1 UNK -0.0422
13 C6 2.9314 2.5347 0.2660 C.3 1 UNK -0.0514
14 C7 -0.1781 0.1778 -0.3024 C.ar 1 UNK -0.0362
15 C8 0.7049 -2.2253 -0.4774 C.3 1 UNK -0.0271
16 C9 1.2956 1.1169 -2.0247 C.3 1 UNK -0.0552
17 C10 -0.4070 -1.2162 -0.3327 C.ar 1 UNK -0.0433
18 C11 4.5023 0.2130 -1.3762 C.3 1 UNK -0.0541
19 C12 4.5445 -0.8872 0.8035 C.2 1 UNK 0.0479
20 C13 -1.2900 1.0288 -0.1425 C.ar 1 UNK -0.0336
21 C14 -1.7131 -1.7140 -0.1709 C.ar 1 UNK -0.0531
22 C15 -2.5807 0.5196 0.0115 C.ar 1 UNK 0.0803
23 C16 -2.7925 -0.8523 -0.0002 C.ar 1 UNK -0.0207
24 C17 -4.1581 -1.4335 0.1640 C.3 1 UNK -0.0197
25 C18 -4.2756 -2.3098 1.4247 C.3 1 UNK -0.0586
26 C19 -4.6089 -2.2320 -1.0729 C.3 1 UNK -0.0586
27 H 2.1023 -0.4904 0.9719 H 1 UNK 0.0318
28 H1 1.2353 1.8335 1.3354 H 1 UNK 0.0274
29 H2 0.8764 2.8101 -0.1060 H 1 UNK 0.0274
30 H3 2.8339 -2.3363 -0.5653 H 1 UNK 0.0272
31 H4 2.1017 -1.4410 -1.8822 H 1 UNK 0.0272
32 H5 4.9051 1.8438 0.6095 H 1 UNK 0.0274
33 H6 3.6841 1.2706 1.7669 H 1 UNK 0.0274
34 H7 3.0242 3.3959 0.8942 H 1 UNK 0.0266
35 H8 3.1661 2.7727 -0.7504 H 1 UNK 0.0266
36 H9 0.8001 -2.7495 0.4505 H 1 UNK 0.0313
37 H10 0.4304 -2.8569 -1.2964 H 1 UNK 0.0313
38 H11 2.2563 1.5261 -2.2582 H 1 UNK 0.0238
39 H12 0.5373 1.8390 -2.2448 H 1 UNK 0.0238
40 H13 1.1308 0.2368 -2.6105 H 1 UNK 0.0238
41 H14 4.0053 0.9246 -2.0019 H 1 UNK 0.0239
42 H15 4.4840 -0.7486 -1.8452 H 1 UNK 0.0239
43 H16 5.5171 0.5174 -1.2262 H 1 UNK 0.0239
44 H17 -1.1470 2.0508 -0.1392 H 1 UNK 0.0639
45 H18 -1.8730 -2.7335 -0.1789 H 1 UNK 0.0624
46 H19 -4.8130 -0.5950 0.2775 H 1 UNK 0.0344
47 H20 -3.6275 -3.1562 1.3324 H 1 UNK 0.0235
48 H21 -5.2861 -2.6444 1.5335 H 1 UNK 0.0235
49 H22 -3.9948 -1.7377 2.2842 H 1 UNK 0.0235
50 H23 -3.9662 -3.0771 -1.2055 H 1 UNK 0.0235
51 H24 -4.5585 -1.6061 -1.9393 H 1 UNK 0.0235
52 H25 -5.6153 -2.5676 -0.9334 H 1 UNK 0.0235
@<TRIPOS>BOND
1 1 4 1
2 1 5 2
3 1 6 2
4 1 22 1
5 2 19 ar
6 3 19 ar
7 7 8 1
8 7 9 1
9 7 11 1
10 8 10 1
11 8 14 1
12 8 16 1
13 9 12 1
14 9 18 1
15 9 19 1
16 10 13 1
17 11 15 1
18 12 13 1
19 14 17 ar
20 14 20 ar
21 15 17 1
22 17 21 ar
23 20 22 ar
24 21 23 ar
25 22 23 ar
26 23 24 1
27 24 25 1
28 24 26 1
29 7 27 1
30 10 28 1
31 10 29 1
32 11 30 1
33 11 31 1
34 12 32 1
35 12 33 1
36 13 34 1
37 13 35 1
38 15 36 1
39 15 37 1
40 16 38 1
41 16 39 1
42 16 40 1
43 18 41 1
44 18 42 1
45 18 43 1
46 20 44 1
47 21 45 1
48 24 46 1
49 25 47 1
50 25 48 1
51 25 49 1
52 26 50 1
53 26 51 1
54 26 52 1
@<TRIPOS>MOLECULE
FDBD01365
36 37 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.5656 0.4940 -0.7968 O.2 1 UNK -0.2915
2 N -1.7104 -0.7845 0.0649 N.4 1 UNK -0.0762
3 N1 -0.9094 -1.8839 0.1018 N.4 1 UNK -0.1606
4 C 0.3696 -0.0030 -0.1134 C.3 1 UNK 0.1159
5 C1 1.4688 -2.3364 0.0015 C.3 1 UNK -0.0003
6 C2 0.3292 -1.4012 -0.0056 C.3 1 UNK 0.0938
7 C3 -0.9479 0.3811 -0.0669 C.3 1 UNK 0.2500
8 C4 1.4880 2.3179 0.3144 C.3 1 UNK 0.0168
9 C5 1.5020 0.8656 -0.2424 C.2 1 UNK 0.1739
10 C6 1.4641 -3.3231 -1.1896 C.3 1 UNK -0.0571
11 C7 1.6049 -3.1339 1.3198 C.3 1 UNK -0.0571
12 C8 -1.6312 1.6283 -0.1217 C.3 1 UNK 0.0134
13 C9 2.5988 2.4842 1.3471 C.3 1 UNK -0.0556
14 C10 1.6379 3.3561 -0.7996 C.3 1 UNK -0.0556
15 C11 -3.1072 -0.7464 0.1424 C.3 1 UNK 0.2026
16 C12 -2.9749 1.6534 -0.0463 C.3 1 UNK -0.0498
17 C13 -3.7479 0.4319 0.0905 C.3 1 UNK 0.0049
18 H -1.1831 -2.8256 0.1885 H 1 UNK 0.2367
19 H1 2.3195 -1.6945 -0.0942 H 1 UNK 0.0360
20 H2 0.5388 2.4841 0.7795 H 1 UNK 0.0375
21 H3 0.6186 -3.9740 -1.1102 H 1 UNK 0.0236
22 H4 2.3632 -3.9030 -1.1759 H 1 UNK 0.0236
23 H5 1.4073 -2.7748 -2.1067 H 1 UNK 0.0236
24 H6 0.7615 -3.7826 1.4329 H 1 UNK 0.0236
25 H7 1.6454 -2.4543 2.1452 H 1 UNK 0.0236
26 H8 2.5020 -3.7165 1.2932 H 1 UNK 0.0236
27 H9 -1.0999 2.5077 -0.2186 H 1 UNK 0.0684
28 H10 3.5473 2.3178 0.8806 H 1 UNK 0.0236
29 H11 2.4605 1.7757 2.1369 H 1 UNK 0.0236
30 H12 2.5676 3.4758 1.7480 H 1 UNK 0.0236
31 H13 2.5795 3.2203 -1.2894 H 1 UNK 0.0236
32 H14 1.5930 4.3391 -0.3794 H 1 UNK 0.0236
33 H15 0.8461 3.2349 -1.5090 H 1 UNK 0.0236
34 H16 -3.6436 -1.6227 0.2393 H 1 UNK 0.1405
35 H17 -3.4661 2.5601 -0.0866 H 1 UNK 0.0622
36 H18 -4.7777 0.4692 0.1472 H 1 UNK 0.0678
@<TRIPOS>BOND
1 1 9 2
2 2 3 1
3 2 7 1
4 2 15 1
5 3 6 1
6 4 6 1
7 4 7 1
8 4 9 1
9 5 6 1
10 5 10 1
11 5 11 1
12 7 12 1
13 8 9 1
14 8 13 1
15 8 14 1
16 12 16 1
17 15 17 1
18 16 17 1
19 3 18 1
20 5 19 1
21 8 20 1
22 10 21 1
23 10 22 1
24 10 23 1
25 11 24 1
26 11 25 1
27 11 26 1
28 12 27 1
29 13 28 1
30 13 29 1
31 13 30 1
32 14 31 1
33 14 32 1
34 14 33 1
35 15 34 1
36 16 35 1
37 17 36 1
@<TRIPOS>MOLECULE
FDBD01366
48 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -4.8756 -0.5824 1.3179 S.2 1 UNK -0.1014
2 O 4.2191 -2.8512 -0.0810 O.3 1 UNK -0.5065
3 N -0.7200 1.3204 -0.8005 N.4 1 UNK 0.2379
4 C 0.3965 0.5273 -0.2884 C.3 1 UNK -0.0165
5 C1 0.6549 -0.6694 -1.2058 C.3 1 UNK -0.0052
6 C2 1.6617 1.3898 -0.1828 C.3 1 UNK 0.0159
7 C3 1.7455 -1.5644 -0.6168 C.3 1 UNK -0.0189
8 C4 2.9058 0.5830 0.1015 C.ar 1 UNK -0.0354
9 C5 2.9567 -0.8014 -0.1427 C.ar 1 UNK -0.0024
10 C6 -1.9263 0.4997 -0.9017 C.3 1 UNK -0.0271
11 C7 -0.9608 2.4789 0.0591 C.3 1 UNK -0.0319
12 C8 -2.2992 -0.0988 0.4561 C.3 1 UNK 0.0189
13 C9 -2.1042 3.3233 -0.4978 C.3 1 UNK -0.0153
14 C10 4.0545 1.2437 0.5635 C.ar 1 UNK -0.0579
15 C11 4.1444 -1.5028 0.1152 C.ar 1 UNK 0.1203
16 C12 5.2318 0.5368 0.8060 C.ar 1 UNK -0.0580
17 C13 5.2759 -0.8363 0.5843 C.ar 1 UNK -0.0199
18 C14 -3.5299 -0.9658 0.3557 C.ar 1 UNK -0.0052
19 C15 -2.3609 4.5476 0.3673 C.3 1 UNK -0.0605
20 C16 -3.7112 -2.0572 -0.4342 C.ar 1 UNK -0.0514
21 C17 -5.0104 -2.6128 -0.2502 C.ar 1 UNK -0.0545
22 C18 -5.7482 -1.9081 0.6752 C.ar 1 UNK -0.0241
23 H 3.4719 -3.3210 -0.3956 H 1 UNK 0.2921
24 H1 -0.4776 1.6548 -1.7331 H 1 UNK 0.2036
25 H2 0.1421 0.1704 0.6877 H 1 UNK 0.0854
26 H3 0.9683 -0.3167 -2.1661 H 1 UNK 0.0323
27 H4 -0.2474 -1.2367 -1.3000 H 1 UNK 0.0323
28 H5 1.5265 2.0975 0.6083 H 1 UNK 0.0368
29 H6 1.8013 1.8691 -1.1292 H 1 UNK 0.0368
30 H7 2.0558 -2.2599 -1.3684 H 1 UNK 0.0316
31 H8 1.3256 -2.0523 0.2379 H 1 UNK 0.0316
32 H9 -1.7519 -0.2940 -1.5977 H 1 UNK 0.0818
33 H10 -2.7329 1.1195 -1.2336 H 1 UNK 0.0818
34 H11 -0.0729 3.0741 0.1062 H 1 UNK 0.0814
35 H12 -1.2253 2.1371 1.0379 H 1 UNK 0.0814
36 H13 -2.4887 0.6961 1.1468 H 1 UNK 0.0370
37 H14 -1.4851 -0.7069 0.7914 H 1 UNK 0.0370
38 H15 -2.9926 2.7279 -0.5312 H 1 UNK 0.0314
39 H16 -1.8324 3.6543 -1.4784 H 1 UNK 0.0314
40 H17 4.0277 2.2626 0.7253 H 1 UNK 0.0620
41 H18 6.0697 1.0316 1.1496 H 1 UNK 0.0619
42 H19 6.1455 -1.3611 0.7670 H 1 UNK 0.0654
43 H20 -2.6346 4.2363 1.3537 H 1 UNK 0.0232
44 H21 -3.1554 5.1245 -0.0579 H 1 UNK 0.0232
45 H22 -1.4733 5.1433 0.4147 H 1 UNK 0.0232
46 H23 -3.0014 -2.4338 -1.0818 H 1 UNK 0.0626
47 H24 -5.3578 -3.4454 -0.7514 H 1 UNK 0.0623
48 H25 -6.7132 -2.1506 0.9489 H 1 UNK 0.0693
@<TRIPOS>BOND
1 1 18 ar
2 1 22 ar
3 2 15 1
4 3 4 1
5 3 10 1
6 3 11 1
7 4 5 1
8 4 6 1
9 5 7 1
10 6 8 1
11 7 9 1
12 8 9 ar
13 8 14 ar
14 9 15 ar
15 10 12 1
16 11 13 1
17 12 18 1
18 13 19 1
19 14 16 ar
20 15 17 ar
21 16 17 ar
22 18 20 ar
23 20 21 ar
24 21 22 ar
25 2 23 1
26 3 24 1
27 4 25 1
28 5 26 1
29 5 27 1
30 6 28 1
31 6 29 1
32 7 30 1
33 7 31 1
34 10 32 1
35 10 33 1
36 11 34 1
37 11 35 1
38 12 36 1
39 12 37 1
40 13 38 1
41 13 39 1
42 14 40 1
43 16 41 1
44 17 42 1
45 19 43 1
46 19 44 1
47 19 45 1
48 20 46 1
49 21 47 1
50 22 48 1
@<TRIPOS>MOLECULE
FDBD01367
55 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br -9.0315 1.2192 0.4490 Br 1 UNK -0.0502
2 F -4.4554 2.2244 -1.8406 F 1 UNK -0.2035
3 O 3.0566 -0.6845 1.0467 O.3 1 UNK -0.4880
4 O1 1.5908 1.6713 0.8967 O.3 1 UNK -0.4914
5 N 7.4356 1.1999 -0.8693 N.4 1 UNK 0.2331
6 N1 -0.7937 -3.1978 -0.1937 N.ar 1 UNK -0.2352
7 N2 -3.0891 0.2364 -0.4519 N.pl3 1 UNK -0.2966
8 N3 -2.8949 -2.1017 -0.6296 N.ar 1 UNK -0.2200
9 C 5.3031 -0.4618 0.2649 C.3 1 UNK 0.0028
10 C1 5.1325 1.0415 0.0208 C.3 1 UNK -0.0064
11 C2 6.3660 -1.0232 -0.6855 C.3 1 UNK -0.0064
12 C3 6.4757 1.7717 0.0846 C.3 1 UNK -0.0318
13 C4 7.6683 -0.2249 -0.5977 C.3 1 UNK -0.0318
14 C5 3.9764 -1.1981 0.1009 C.3 1 UNK 0.0929
15 C6 8.6964 1.9407 -0.8327 C.3 1 UNK -0.0431
16 C7 1.7280 -0.7084 0.7013 C.ar 1 UNK 0.1640
17 C8 1.0060 0.4714 0.6298 C.ar 1 UNK 0.1623
18 C9 1.1243 -1.9331 0.4257 C.ar 1 UNK 0.0098
19 C10 -0.2203 -2.0105 0.0706 C.ar 1 UNK 0.0797
20 C11 -0.9494 -0.8122 -0.0009 C.ar 1 UNK 0.0441
21 C12 -0.3393 0.4233 0.2774 C.ar 1 UNK -0.0038
22 C13 -2.2896 -0.9300 -0.3588 C.ar 1 UNK 0.1340
23 C14 -2.0996 -3.1790 -0.5289 C.ar 1 UNK 0.1187
24 C15 1.5544 2.1247 2.2489 C.3 1 UNK 0.0790
25 C16 -4.4589 0.4646 -0.2454 C.ar 1 UNK 0.0681
26 C17 -5.1224 1.4697 -0.9558 C.ar 1 UNK 0.1455
27 C18 -5.1691 -0.3137 0.6734 C.ar 1 UNK -0.0367
28 C19 -6.4835 1.6943 -0.7491 C.ar 1 UNK -0.0106
29 C20 -6.5301 -0.0892 0.8801 C.ar 1 UNK -0.0458
30 C21 -7.1874 0.9149 0.1689 C.ar 1 UNK 0.0207
31 H 7.0363 1.2807 -1.8044 H 1 UNK 0.2030
32 H1 -2.5869 1.0424 -0.7116 H 1 UNK 0.1537
33 H2 5.6293 -0.6120 1.2729 H 1 UNK 0.0337
34 H3 4.4812 1.4441 0.7682 H 1 UNK 0.0321
35 H4 4.7192 1.1799 -0.9564 H 1 UNK 0.0321
36 H5 5.9960 -0.9771 -1.6884 H 1 UNK 0.0321
37 H6 6.5706 -2.0349 -0.4034 H 1 UNK 0.0321
38 H7 6.3233 2.8045 -0.1500 H 1 UNK 0.0814
39 H8 6.8737 1.6645 1.0720 H 1 UNK 0.0814
40 H9 8.0773 -0.3308 0.3853 H 1 UNK 0.0814
41 H10 8.3488 -0.6036 -1.3315 H 1 UNK 0.0814
42 H11 3.5992 -1.0457 -0.8887 H 1 UNK 0.0699
43 H12 4.1176 -2.2468 0.2595 H 1 UNK 0.0699
44 H13 9.1268 1.8642 0.1439 H 1 UNK 0.0777
45 H14 8.5123 2.9696 -1.0618 H 1 UNK 0.0777
46 H15 9.3723 1.5302 -1.5535 H 1 UNK 0.0777
47 H16 1.6833 -2.7985 0.4857 H 1 UNK 0.0677
48 H17 -0.8892 1.2947 0.2203 H 1 UNK 0.0663
49 H18 -2.5356 -4.0925 -0.7301 H 1 UNK 0.1048
50 H19 2.0451 3.0728 2.3205 H 1 UNK 0.0660
51 H20 2.0539 1.4163 2.8762 H 1 UNK 0.0660
52 H21 0.5368 2.2251 2.5642 H 1 UNK 0.0660
53 H22 -4.6847 -1.0570 1.2006 H 1 UNK 0.0637
54 H23 -6.9697 2.4371 -1.2753 H 1 UNK 0.0658
55 H24 -7.0509 -0.6659 1.5592 H 1 UNK 0.0629
@<TRIPOS>BOND
1 1 30 1
2 2 26 1
3 3 14 1
4 3 16 1
5 4 17 1
6 4 24 1
7 5 12 1
8 5 13 1
9 5 15 1
10 6 19 ar
11 6 23 ar
12 7 22 1
13 7 25 1
14 8 22 ar
15 8 23 ar
16 9 10 1
17 9 11 1
18 9 14 1
19 10 12 1
20 11 13 1
21 16 17 ar
22 16 18 ar
23 17 21 ar
24 18 19 ar
25 19 20 ar
26 20 21 ar
27 20 22 ar
28 25 26 ar
29 25 27 ar
30 26 28 ar
31 27 29 ar
32 28 30 ar
33 29 30 ar
34 5 31 1
35 7 32 1
36 9 33 1
37 10 34 1
38 10 35 1
39 11 36 1
40 11 37 1
41 12 38 1
42 12 39 1
43 13 40 1
44 13 41 1
45 14 42 1
46 14 43 1
47 15 44 1
48 15 45 1
49 15 46 1
50 18 47 1
51 21 48 1
52 23 49 1
53 24 50 1
54 24 51 1
55 24 52 1
56 27 53 1
57 28 54 1
58 29 55 1
@<TRIPOS>MOLECULE
FDBD01369
102 106 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 7.6931 0.2398 -0.6293 O.2 1 UNK -0.2737
2 O1 7.9439 -1.5459 1.4948 O.2 1 UNK -0.2735
3 O2 5.0705 -4.9504 -0.2838 O.2 1 UNK -0.2738
4 O3 11.0682 3.6776 -0.5270 O.2 1 UNK -0.2852
5 O4 10.1815 5.9836 0.4831 O.2 1 UNK -0.2670
6 O5 1.4352 -2.1593 1.8583 O.2 1 UNK -0.2685
7 N 8.9048 -2.1923 -0.4480 N.am 1 UNK -0.2878
8 N1 9.6269 1.4184 -0.5731 N.am 1 UNK -0.3036
9 N2 5.9194 -3.3552 1.0791 N.am 1 UNK -0.3020
10 N3 3.1683 -2.4073 0.4382 N.am 1 UNK -0.2985
11 N4 8.0689 5.1984 0.5321 N.am 1 UNK -0.3061
12 N5 0.6616 0.2703 0.7760 N.ar 1 UNK -0.2473
13 N6 2.1170 1.2879 -1.2988 N.ar 1 UNK -0.2595
14 C 10.4392 -1.2464 -1.9000 C.3 1 UNK -0.0096
15 C1 10.3704 -2.7733 -2.0960 C.3 1 UNK -0.0202
16 C2 9.7183 -0.9945 -0.5568 C.3 1 UNK 0.1053
17 C3 11.9381 -0.9176 -1.7932 C.3 1 UNK -0.0478
18 C4 11.5555 -3.3197 -1.2779 C.3 1 UNK -0.0485
19 C5 9.0395 -3.2190 -1.4631 C.3 1 UNK 0.0187
20 C6 12.6066 -2.1904 -1.2333 C.3 1 UNK -0.0524
21 C7 8.9128 0.2767 -0.5899 C.2 1 UNK 0.2344
22 C8 8.0768 -2.3701 0.6042 C.2 1 UNK 0.2370
23 C9 7.2817 -3.6455 0.6687 C.3 1 UNK 0.1045
24 C10 7.9529 -4.6912 1.5869 C.3 1 UNK -0.0108
25 C11 8.9265 2.6903 -0.5900 C.3 1 UNK 0.0907
26 C12 7.1631 -6.0128 1.5390 C.3 1 UNK -0.0579
27 C13 9.3951 -4.9617 1.1160 C.3 1 UNK -0.0579
28 C14 7.9832 -4.1801 3.0403 C.3 1 UNK -0.0579
29 C15 2.4529 -4.7458 0.6857 C.3 1 UNK -0.0141
30 C16 3.5314 -3.6900 1.0142 C.3 1 UNK 0.1025
31 C17 4.9089 -4.0619 0.5379 C.2 1 UNK 0.2342
32 C18 8.2492 2.9185 -1.9549 C.3 1 UNK -0.0273
33 C19 2.2532 -4.8794 -0.8385 C.3 1 UNK -0.0481
34 C20 2.8261 -6.1083 1.3051 C.3 1 UNK -0.0481
35 C21 9.8773 3.8173 -0.2992 C.2 1 UNK 0.2371
36 C22 1.1511 -5.9167 -1.1311 C.3 1 UNK -0.0527
37 C23 1.7217 -7.1396 0.9997 C.3 1 UNK -0.0527
38 C24 1.5439 -7.2792 -0.5255 C.3 1 UNK -0.0530
39 C25 7.5677 6.4392 1.0930 C.3 1 UNK 0.0236
40 C26 6.9432 3.7089 -1.7545 C.3 1 UNK -0.0538
41 C27 7.6021 6.3529 2.6300 C.3 1 UNK -0.0328
42 C28 6.2738 6.1528 1.8766 C.3 1 UNK -0.0328
43 C29 9.3852 5.0832 0.2685 C.2 1 UNK 0.2817
44 C30 6.2774 3.9548 -3.1206 C.3 1 UNK -0.0652
45 C31 2.1061 -1.7387 0.9293 C.2 1 UNK 0.2645
46 C32 1.7258 -0.4151 0.3092 C.ar 1 UNK 0.1433
47 C33 2.4723 0.1082 -0.7500 C.ar 1 UNK 0.0580
48 C34 0.3048 1.4491 0.2262 C.ar 1 UNK 0.0465
49 C35 1.0501 1.9701 -0.8345 C.ar 1 UNK 0.0457
50 H 10.6107 1.3910 -0.5497 H 1 UNK 0.1495
51 H1 5.7372 -2.6519 1.7434 H 1 UNK 0.1495
52 H2 3.6932 -2.0296 -0.3041 H 1 UNK 0.1498
53 H3 7.4556 4.4509 0.3467 H 1 UNK 0.1494
54 H4 9.9960 -0.6588 -2.6766 H 1 UNK 0.0327
55 H5 10.4183 -3.1029 -3.1128 H 1 UNK 0.0319
56 H6 10.3650 -0.8470 0.2828 H 1 UNK 0.0599
57 H7 12.0926 -0.0925 -1.1297 H 1 UNK 0.0269
58 H8 12.3497 -0.6400 -2.7410 H 1 UNK 0.0269
59 H9 11.9640 -4.1879 -1.7515 H 1 UNK 0.0269
60 H10 11.2498 -3.6063 -0.2934 H 1 UNK 0.0269
61 H11 8.2339 -3.1933 -2.1669 H 1 UNK 0.0467
62 H12 9.0211 -4.2253 -1.0999 H 1 UNK 0.0467
63 H13 12.9227 -2.0243 -0.2247 H 1 UNK 0.0265
64 H14 13.4675 -2.4517 -1.8125 H 1 UNK 0.0265
65 H15 7.2526 -4.0801 -0.3086 H 1 UNK 0.0600
66 H16 8.1731 2.6657 0.1694 H 1 UNK 0.0582
67 H17 7.1364 -6.3761 0.5329 H 1 UNK 0.0236
68 H18 6.1644 -5.8442 1.8839 H 1 UNK 0.0236
69 H19 7.6399 -6.7362 2.1669 H 1 UNK 0.0236
70 H20 9.3801 -5.3170 0.1068 H 1 UNK 0.0236
71 H21 9.8439 -5.6998 1.7474 H 1 UNK 0.0236
72 H22 9.9627 -4.0561 1.1668 H 1 UNK 0.0236
73 H23 6.9839 -3.9905 3.3726 H 1 UNK 0.0236
74 H24 8.5527 -3.2755 3.0885 H 1 UNK 0.0236
75 H25 8.4340 -4.9193 3.6690 H 1 UNK 0.0236
76 H26 1.5275 -4.4190 1.1121 H 1 UNK 0.0323
77 H27 3.5689 -3.6352 2.0821 H 1 UNK 0.0597
78 H28 8.0285 1.9736 -2.4059 H 1 UNK 0.0287
79 H29 8.9072 3.4726 -2.5912 H 1 UNK 0.0287
80 H30 3.1695 -5.1974 -1.2904 H 1 UNK 0.0269
81 H31 1.9627 -3.9317 -1.2414 H 1 UNK 0.0269
82 H32 2.9288 -6.0008 2.3647 H 1 UNK 0.0269
83 H33 3.7510 -6.4459 0.8861 H 1 UNK 0.0269
84 H34 1.0315 -6.0193 -2.1894 H 1 UNK 0.0265
85 H35 0.2310 -5.5878 -0.6951 H 1 UNK 0.0265
86 H36 0.8008 -6.8135 1.4362 H 1 UNK 0.0265
87 H37 2.0002 -8.0874 1.4109 H 1 UNK 0.0265
88 H38 2.4631 -7.6103 -0.9617 H 1 UNK 0.0265
89 H39 0.7721 -7.9921 -0.7280 H 1 UNK 0.0265
90 H40 7.8765 7.1559 0.3610 H 1 UNK 0.0498
91 H41 7.1622 4.6478 -1.2903 H 1 UNK 0.0263
92 H42 6.2794 3.1484 -1.1299 H 1 UNK 0.0263
93 H43 7.7591 7.2368 3.2121 H 1 UNK 0.0284
94 H44 8.1604 5.7838 3.3436 H 1 UNK 0.0284
95 H45 5.8250 5.1825 1.8320 H 1 UNK 0.0284
96 H46 5.3028 6.5998 1.9231 H 1 UNK 0.0284
97 H47 6.9412 4.5153 -3.7452 H 1 UNK 0.0230
98 H48 5.3698 4.5041 -2.9813 H 1 UNK 0.0230
99 H49 6.0584 3.0159 -3.5848 H 1 UNK 0.0230
100 H50 3.2915 -0.4056 -1.1105 H 1 UNK 0.0853
101 H51 -0.5140 1.9633 0.5869 H 1 UNK 0.0845
102 H52 0.7857 2.8721 -1.2605 H 1 UNK 0.0845
@<TRIPOS>BOND
1 21 1 2
2 22 2 2
3 31 3 2
4 35 4 2
5 43 5 2
6 45 6 2
7 7 16 1
8 7 19 1
9 22 7 am
10 21 8 am
11 31 9 am
12 45 10 am
13 11 39 1
14 43 11 am
15 46 12 ar
16 12 48 ar
17 47 13 ar
18 13 49 ar
19 15 14 1
20 16 14 1
21 14 17 1
22 15 18 1
23 19 15 1
24 16 21 1
25 17 20 1
26 18 20 1
27 9 23 1
28 23 22 1
29 23 24 1
30 24 26 1
31 24 27 1
32 24 28 1
33 8 25 1
34 25 32 1
35 25 35 1
36 29 33 1
37 29 34 1
38 10 30 1
39 30 29 1
40 30 31 1
41 32 40 1
42 33 36 1
43 34 37 1
44 35 43 1
45 36 38 1
46 37 38 1
47 39 41 1
48 39 42 1
49 40 44 1
50 42 41 1
51 46 45 1
52 46 47 ar
53 48 49 ar
54 8 50 1
55 9 51 1
56 10 52 1
57 11 53 1
58 14 54 1
59 15 55 1
60 16 56 1
61 17 57 1
62 17 58 1
63 18 59 1
64 18 60 1
65 19 61 1
66 19 62 1
67 20 63 1
68 20 64 1
69 23 65 1
70 25 66 1
71 26 67 1
72 26 68 1
73 26 69 1
74 27 70 1
75 27 71 1
76 27 72 1
77 28 73 1
78 28 74 1
79 28 75 1
80 29 76 1
81 30 77 1
82 32 78 1
83 32 79 1
84 33 80 1
85 33 81 1
86 34 82 1
87 34 83 1
88 36 84 1
89 36 85 1
90 37 86 1
91 37 87 1
92 38 88 1
93 38 89 1
94 39 90 1
95 40 91 1
96 40 92 1
97 41 93 1
98 41 94 1
99 42 95 1
100 42 96 1
101 44 97 1
102 44 98 1
103 44 99 1
104 47 100 1
105 48 101 1
106 49 102 1
@<TRIPOS>MOLECULE
FDBD01371
56 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.6994 3.3483 1.8506 S.O2 1 UNK -0.0317
2 O 1.8871 2.5377 1.6460 O.2 1 UNK -0.1745
3 O1 0.5739 4.6515 1.2220 O.2 1 UNK -0.1745
4 O2 0.3143 -0.6078 0.9385 O.2 1 UNK -0.2694
5 O3 1.4369 2.7827 -2.0075 O.2 1 UNK -0.2695
6 O4 -4.1929 -1.1993 1.1017 O.3 1 UNK -0.4886
7 O5 -5.2214 -1.0745 -1.4777 O.3 1 UNK -0.4915
8 O6 4.4740 -3.8774 0.3833 O.2 1 UNK -0.2758
9 N 0.5224 1.2950 -0.4269 N.am 1 UNK -0.2250
10 N1 2.6635 -2.3791 0.5773 N.am 1 UNK -0.2850
11 C -0.6977 1.9964 -0.0803 C.3 1 UNK 0.0785
12 C1 -0.7107 2.3820 1.4003 C.3 1 UNK 0.0885
13 C2 -1.9117 1.1707 -0.4520 C.ar 1 UNK -0.0213
14 C3 0.8903 0.0834 0.1189 C.2 1 UNK 0.2562
15 C4 1.4434 1.7657 -1.3392 C.2 1 UNK 0.2545
16 C5 2.1755 -0.2515 -0.4937 C.ar 1 UNK 0.0706
17 C6 2.5100 0.7657 -1.3753 C.ar 1 UNK 0.0512
18 C7 -2.4952 0.3605 0.5056 C.ar 1 UNK -0.0113
19 C8 -2.4093 1.2460 -1.7406 C.ar 1 UNK -0.0531
20 C9 2.9887 -1.3500 -0.3039 C.ar 1 UNK 0.0463
21 C10 0.4971 3.5740 3.6022 C.3 1 UNK 0.0545
22 C11 3.6750 0.7382 -2.1138 C.ar 1 UNK -0.0488
23 C12 -3.6136 -0.3996 0.1633 C.ar 1 UNK 0.1622
24 C13 -3.5275 0.4856 -2.0830 C.ar 1 UNK -0.0160
25 C14 4.1750 -1.3992 -1.0415 C.ar 1 UNK -0.0397
26 C15 -4.1297 -0.3371 -1.1311 C.ar 1 UNK 0.1615
27 C16 4.5149 -0.3651 -1.9377 C.ar 1 UNK -0.0593
28 C17 3.3948 -3.5418 0.8603 C.2 1 UNK 0.2141
29 C18 -3.3797 -2.2226 1.6725 C.3 1 UNK 0.0870
30 C19 -4.9830 -2.3836 -1.9911 C.3 1 UNK 0.0790
31 C20 2.6971 -4.4091 1.8779 C.3 1 UNK 0.0125
32 C21 -4.2611 -3.3857 2.0750 C.3 1 UNK -0.0307
33 H 1.8130 -2.2772 1.0625 H 1 UNK 0.1548
34 H1 -0.7348 2.9046 -0.6449 H 1 UNK 0.0571
35 H2 -1.5955 2.9492 1.6010 H 1 UNK 0.0522
36 H3 -0.6880 1.4798 1.9751 H 1 UNK 0.0522
37 H4 -2.1079 0.3190 1.4613 H 1 UNK 0.0659
38 H5 -1.9589 1.8570 -2.4398 H 1 UNK 0.0622
39 H6 1.3104 4.1557 3.9831 H 1 UNK 0.0464
40 H7 0.4840 2.6195 4.0856 H 1 UNK 0.0464
41 H8 -0.4249 4.0827 3.7921 H 1 UNK 0.0464
42 H9 3.9159 1.4992 -2.7679 H 1 UNK 0.0625
43 H10 -3.9093 0.5317 -3.0407 H 1 UNK 0.0655
44 H11 4.8112 -2.2039 -0.9285 H 1 UNK 0.0636
45 H12 5.3963 -0.4237 -2.4712 H 1 UNK 0.0618
46 H13 -2.8745 -1.8402 2.5347 H 1 UNK 0.0694
47 H14 -2.6546 -2.5494 0.9567 H 1 UNK 0.0694
48 H15 -5.9170 -2.8516 -2.2224 H 1 UNK 0.0660
49 H16 -4.4645 -2.9653 -1.2579 H 1 UNK 0.0660
50 H17 -4.3886 -2.3160 -2.8783 H 1 UNK 0.0660
51 H18 3.2856 -5.2828 2.0653 H 1 UNK 0.0323
52 H19 1.7381 -4.6989 1.5020 H 1 UNK 0.0323
53 H20 2.5726 -3.8609 2.7883 H 1 UNK 0.0323
54 H21 -4.9843 -3.0542 2.7905 H 1 UNK 0.0262
55 H22 -3.6586 -4.1567 2.5078 H 1 UNK 0.0262
56 H23 -4.7634 -3.7682 1.2111 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 12 1
4 1 21 1
5 4 14 2
6 5 15 2
7 6 23 1
8 6 29 1
9 7 26 1
10 7 30 1
11 8 28 2
12 9 11 1
13 9 14 am
14 9 15 am
15 10 20 1
16 10 28 am
17 11 12 1
18 11 13 1
19 13 18 ar
20 13 19 ar
21 14 16 1
22 15 17 1
23 16 17 ar
24 16 20 ar
25 17 22 ar
26 18 23 ar
27 19 24 ar
28 20 25 ar
29 22 27 ar
30 23 26 ar
31 24 26 ar
32 25 27 ar
33 28 31 1
34 29 32 1
35 10 33 1
36 11 34 1
37 12 35 1
38 12 36 1
39 18 37 1
40 19 38 1
41 21 39 1
42 21 40 1
43 21 41 1
44 22 42 1
45 24 43 1
46 25 44 1
47 27 45 1
48 29 46 1
49 29 47 1
50 30 48 1
51 30 49 1
52 30 50 1
53 31 51 1
54 31 52 1
55 31 53 1
56 32 54 1
57 32 55 1
58 32 56 1
@<TRIPOS>MOLECULE
FDBD01372
57 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -7.0864 0.7998 -0.6274 O.3 1 UNK -0.3915
2 N 5.5158 1.9037 0.3807 N.ar 1 UNK -0.2627
3 C -1.3732 0.2834 -0.1669 C.3 1 UNK -0.0285
4 C1 -0.8547 -1.1051 0.3084 C.3 1 UNK -0.0301
5 C2 0.6135 -1.2536 -0.0980 C.3 1 UNK -0.0248
6 C3 1.5373 -0.1634 0.5067 C.3 1 UNK -0.0034
7 C4 -2.8736 0.5189 0.2701 C.3 1 UNK -0.0078
8 C5 -0.4103 1.4465 0.1979 C.3 1 UNK -0.0484
9 C6 1.0729 1.1648 -0.1141 C.3 1 UNK -0.0430
10 C7 -1.7127 -2.2228 -0.3027 C.3 1 UNK -0.0311
11 C8 1.3399 -2.5659 0.1724 C.3 1 UNK -0.0303
12 C9 -3.7197 -0.7348 0.0045 C.2 1 UNK -0.0648
13 C10 -3.4443 1.7059 -0.5618 C.3 1 UNK -0.0413
14 C11 2.8743 -0.7599 0.0784 C.2 1 UNK -0.0365
15 C12 -3.1803 -1.9375 -0.2617 C.2 1 UNK -0.0839
16 C13 1.4867 -0.1022 2.0549 C.3 1 UNK -0.0553
17 C14 -2.9752 0.8544 1.7775 C.3 1 UNK -0.0556
18 C15 2.7539 -2.1002 -0.0342 C.2 1 UNK -0.0794
19 C16 -5.2219 -0.5739 0.0432 C.3 1 UNK -0.0051
20 C17 -4.9585 1.8802 -0.4527 C.3 1 UNK -0.0258
21 C18 -5.6904 0.5943 -0.8199 C.3 1 UNK 0.0590
22 C19 4.1265 -0.0144 -0.1405 C.ar 1 UNK -0.0035
23 C20 5.0957 -0.4702 -1.0343 C.ar 1 UNK -0.0514
24 C21 4.3896 1.1718 0.5349 C.ar 1 UNK 0.0350
25 C22 6.2674 0.2552 -1.2200 C.ar 1 UNK -0.0430
26 C23 6.4278 1.4251 -0.4952 C.ar 1 UNK 0.0276
27 H -7.5672 -0.0107 -0.8571 H 1 UNK 0.2098
28 H1 -1.3779 0.2759 -1.2369 H 1 UNK 0.0312
29 H2 -0.9288 -1.1791 1.3733 H 1 UNK 0.0310
30 H3 0.4703 -1.1756 -1.1555 H 1 UNK 0.0315
31 H4 -0.5011 1.6402 1.2463 H 1 UNK 0.0269
32 H5 -0.6968 2.2819 -0.4061 H 1 UNK 0.0269
33 H6 1.2018 1.1165 -1.1752 H 1 UNK 0.0274
34 H7 1.6600 1.9548 0.3055 H 1 UNK 0.0274
35 H8 -1.5280 -3.1266 0.2395 H 1 UNK 0.0310
36 H9 -1.4363 -2.3044 -1.3332 H 1 UNK 0.0310
37 H10 1.0630 -3.3287 -0.5250 H 1 UNK 0.0311
38 H11 1.1382 -3.0158 1.1220 H 1 UNK 0.0311
39 H12 -3.1991 1.5425 -1.5904 H 1 UNK 0.0274
40 H13 -3.0041 2.5971 -0.1656 H 1 UNK 0.0274
41 H14 -3.8256 -2.7202 -0.4514 H 1 UNK 0.0572
42 H15 0.5516 0.3153 2.3650 H 1 UNK 0.0238
43 H16 2.2873 0.5102 2.4140 H 1 UNK 0.0238
44 H17 1.5863 -1.0898 2.4543 H 1 UNK 0.0238
45 H18 -2.5837 0.0405 2.3512 H 1 UNK 0.0238
46 H19 -4.0003 1.0145 2.0389 H 1 UNK 0.0238
47 H20 -2.4118 1.7402 1.9845 H 1 UNK 0.0238
48 H21 3.5431 -2.7328 -0.2389 H 1 UNK 0.0575
49 H22 -5.5255 -0.4007 1.0545 H 1 UNK 0.0335
50 H23 -5.6619 -1.4695 -0.3430 H 1 UNK 0.0335
51 H24 -5.2686 2.6599 -1.1167 H 1 UNK 0.0290
52 H25 -5.1984 2.1287 0.5600 H 1 UNK 0.0290
53 H26 -5.4809 0.3532 -1.8411 H 1 UNK 0.0596
54 H27 4.9430 -1.3462 -1.5580 H 1 UNK 0.0624
55 H28 3.6780 1.5166 1.1980 H 1 UNK 0.0835
56 H29 6.9947 -0.0677 -1.8771 H 1 UNK 0.0633
57 H30 7.2969 1.9644 -0.6324 H 1 UNK 0.0829
@<TRIPOS>BOND
1 1 21 1
2 2 24 ar
3 2 26 ar
4 3 4 1
5 3 7 1
6 3 8 1
7 4 5 1
8 4 10 1
9 5 6 1
10 5 11 1
11 6 9 1
12 6 14 1
13 6 16 1
14 7 12 1
15 7 13 1
16 7 17 1
17 8 9 1
18 10 15 1
19 11 18 1
20 12 15 2
21 12 19 1
22 13 20 1
23 14 18 2
24 14 22 1
25 19 21 1
26 20 21 1
27 22 23 ar
28 22 24 ar
29 23 25 ar
30 25 26 ar
31 1 27 1
32 3 28 1
33 4 29 1
34 5 30 1
35 8 31 1
36 8 32 1
37 9 33 1
38 9 34 1
39 10 35 1
40 10 36 1
41 11 37 1
42 11 38 1
43 13 39 1
44 13 40 1
45 15 41 1
46 16 42 1
47 16 43 1
48 16 44 1
49 17 45 1
50 17 46 1
51 17 47 1
52 18 48 1
53 19 49 1
54 19 50 1
55 20 51 1
56 20 52 1
57 21 53 1
58 23 54 1
59 24 55 1
60 25 56 1
61 26 57 1
@<TRIPOS>MOLECULE
FDBD01373
61 63 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -4.8195 0.4174 -1.6224 C.3 1 UNK -0.0342
2 C1 -4.8462 1.9580 -1.5391 C.3 1 UNK 0.0246
3 C2 -3.4938 2.5279 -2.0128 C.3 1 UNK -0.0342
4 C3 -2.3508 1.9700 -1.1410 C.3 1 UNK -0.0484
5 C4 -2.3287 0.4302 -1.2300 C.3 1 UNK -0.0361
6 C5 -3.6778 -0.1390 -0.7482 C.3 1 UNK -0.0484
7 C6 -1.1975 -0.1280 -0.3465 C.3 1 UNK -0.0097
8 C7 0.1697 0.3099 -0.9059 C.3 1 UNK -0.0315
9 N 1.2442 -0.1595 -0.0193 N.4 1 UNK 0.2375
10 C8 2.4739 0.5952 -0.3094 C.3 1 UNK -0.0158
11 C9 3.5870 0.1642 0.6655 C.3 1 UNK 0.0525
12 N1 3.7377 -1.2803 0.6177 N.pl3 1 UNK -0.3186
13 C10 2.5458 -2.1016 0.7563 C.3 1 UNK 0.0525
14 C11 1.4644 -1.6012 -0.2214 C.3 1 UNK -0.0158
15 C12 4.9307 -1.8674 0.3493 C.ar 1 UNK 0.0500
16 C13 6.1625 -1.2659 0.6521 C.ar 1 UNK 0.0802
17 C14 7.3542 -1.8765 0.2440 C.ar 1 UNK 0.0610
18 C15 7.3327 -3.1104 -0.4094 C.ar 1 UNK -0.0419
19 C16 6.1159 -3.7538 -0.6380 C.ar 1 UNK -0.0585
20 C17 4.9278 -3.1288 -0.2553 C.ar 1 UNK -0.0391
21 Cl 8.8980 -1.1068 0.5473 Cl 1 UNK -0.0820
22 Cl1 6.2603 0.2376 1.5516 Cl 1 UNK -0.0801
23 N2 -5.1050 2.3880 -0.1755 N.am 1 UNK -0.2964
24 C18 -6.3325 2.2116 0.3562 C.2 1 UNK 0.3019
25 N3 -6.5361 2.6123 1.6301 N.am 1 UNK -0.2917
26 O -7.2329 1.7044 -0.2949 O.2 1 UNK -0.2527
27 C19 -7.8484 2.4336 2.2253 C.3 1 UNK 0.0043
28 C20 -5.4367 3.2088 2.3675 C.3 1 UNK 0.0043
29 H -4.6646 0.1203 -2.6386 H 1 UNK 0.0283
30 H1 -5.7525 0.0306 -1.2690 H 1 UNK 0.0283
31 H2 -5.6295 2.3221 -2.1705 H 1 UNK 0.0499
32 H3 -3.5116 3.5948 -1.9331 H 1 UNK 0.0283
33 H4 -3.3300 2.2422 -3.0309 H 1 UNK 0.0283
34 H5 -2.5037 2.2647 -0.1238 H 1 UNK 0.0269
35 H6 -1.4174 2.3574 -1.4925 H 1 UNK 0.0269
36 H7 -2.1617 0.1430 -2.2471 H 1 UNK 0.0303
37 H8 -3.6605 -1.2062 -0.8230 H 1 UNK 0.0269
38 H9 -3.8396 0.1476 0.2699 H 1 UNK 0.0269
39 H10 -1.2505 -1.1966 -0.3354 H 1 UNK 0.0319
40 H11 -1.3084 0.2500 0.6483 H 1 UNK 0.0319
41 H12 0.2022 1.3775 -0.9690 H 1 UNK 0.0814
42 H13 0.3049 -0.1131 -1.8794 H 1 UNK 0.0814
43 H14 0.9803 -0.0068 0.9541 H 1 UNK 0.2034
44 H15 2.2849 1.6420 -0.1938 H 1 UNK 0.0830
45 H16 2.7845 0.3961 -1.3138 H 1 UNK 0.0830
46 H17 3.3267 0.4633 1.6593 H 1 UNK 0.0516
47 H18 4.5086 0.6292 0.3839 H 1 UNK 0.0516
48 H19 2.1796 -2.0334 1.7594 H 1 UNK 0.0516
49 H20 2.7854 -3.1205 0.5342 H 1 UNK 0.0516
50 H21 1.7859 -1.7747 -1.2271 H 1 UNK 0.0830
51 H22 0.5511 -2.1287 -0.0411 H 1 UNK 0.0830
52 H23 8.2146 -3.5454 -0.7225 H 1 UNK 0.0633
53 H24 6.0945 -4.6833 -1.0859 H 1 UNK 0.0619
54 H25 4.0287 -3.6073 -0.4219 H 1 UNK 0.0636
55 H26 -4.3896 2.8052 0.3568 H 1 UNK 0.1505
56 H27 -8.5044 1.9791 1.5126 H 1 UNK 0.0429
57 H28 -8.2412 3.3857 2.5151 H 1 UNK 0.0429
58 H29 -7.7666 1.8043 3.0868 H 1 UNK 0.0429
59 H30 -4.5674 3.2446 1.7447 H 1 UNK 0.0429
60 H31 -5.2290 2.6200 3.2364 H 1 UNK 0.0429
61 H32 -5.7036 4.2014 2.6648 H 1 UNK 0.0429
@<TRIPOS>BOND
1 1 2 1
2 1 6 1
3 2 3 1
4 2 23 1
5 3 4 1
6 4 5 1
7 5 6 1
8 5 7 1
9 7 8 1
10 8 9 1
11 9 10 1
12 9 14 1
13 10 11 1
14 11 12 1
15 12 13 1
16 12 15 1
17 13 14 1
18 15 16 ar
19 15 20 ar
20 16 17 ar
21 16 22 1
22 17 18 ar
23 17 21 1
24 18 19 ar
25 19 20 ar
26 23 24 am
27 24 25 am
28 24 26 2
29 25 27 1
30 25 28 1
31 1 29 1
32 1 30 1
33 2 31 1
34 3 32 1
35 3 33 1
36 4 34 1
37 4 35 1
38 5 36 1
39 6 37 1
40 6 38 1
41 7 39 1
42 7 40 1
43 8 41 1
44 8 42 1
45 9 43 1
46 10 44 1
47 10 45 1
48 11 46 1
49 11 47 1
50 13 48 1
51 13 49 1
52 14 50 1
53 14 51 1
54 18 52 1
55 19 53 1
56 20 54 1
57 23 55 1
58 27 56 1
59 27 57 1
60 27 58 1
61 28 59 1
62 28 60 1
63 28 61 1
@<TRIPOS>MOLECULE
FDBD01374
73 77 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 3.2285 -5.5689 0.1795 Cl 1 UNK -0.1217
2 F 6.9974 4.2057 0.1866 F 1 UNK -0.2455
3 O -7.2205 2.4999 -0.7070 O.2 1 UNK -0.2526
4 N -3.0964 0.0797 -0.4966 N.4 1 UNK 0.2364
5 N1 3.1439 0.2697 -0.0067 N.4 1 UNK 0.2400
6 N2 -6.6691 0.5198 0.4518 N.am 1 UNK -0.2791
7 N3 -8.8323 0.9276 -0.0647 N.am 1 UNK -0.2977
8 C -0.3400 -0.8930 -0.2470 C.3 1 UNK -0.0233
9 C1 -1.1105 -0.2834 0.9355 C.3 1 UNK -0.0091
10 C2 -0.9109 -0.3606 -1.5714 C.3 1 UNK -0.0091
11 C3 -2.6200 -0.4807 0.7753 C.3 1 UNK -0.0316
12 C4 -2.4276 -0.5554 -1.6402 C.3 1 UNK -0.0316
13 C5 1.1549 -0.6954 -0.1342 C.3 1 UNK 0.0104
14 C6 -4.5477 -0.0657 -0.6078 C.3 1 UNK -0.0157
15 C7 2.1328 -1.7188 -0.0260 C.3 1 UNK 0.0113
16 C8 -5.2394 0.6271 0.5570 C.3 1 UNK 0.0563
17 C9 1.8017 0.5151 -0.1200 C.3 1 UNK -0.0278
18 C10 3.3752 -1.0862 0.0531 C.3 1 UNK -0.0172
19 C11 -7.3976 -0.6464 0.9203 C.3 1 UNK 0.0319
20 C12 2.0849 -3.1266 0.0128 C.3 1 UNK -0.0283
21 C13 -8.8604 -0.3095 0.6732 C.3 1 UNK 0.0289
22 C14 4.5770 -1.7937 0.1696 C.3 1 UNK -0.0080
23 C15 4.1207 1.2680 0.0422 C.3 1 UNK -0.0204
24 C16 -7.5306 1.4445 -0.1704 C.2 1 UNK 0.3025
25 C17 3.2790 -3.8473 0.1291 C.3 1 UNK 0.0346
26 C18 4.5047 -3.1891 0.2063 C.3 1 UNK -0.0316
27 C19 3.8068 2.5043 0.5880 C.3 1 UNK -0.0070
28 C20 5.3890 1.0065 -0.4562 C.3 1 UNK -0.0070
29 C21 4.7820 3.5005 0.6365 C.3 1 UNK -0.0167
30 C22 6.3641 2.0026 -0.4076 C.3 1 UNK -0.0167
31 C23 6.0606 3.2497 0.1387 C.3 1 UNK 0.1014
32 H -2.8650 1.0730 -0.5088 H 1 UNK 0.2034
33 H1 3.9381 0.9090 0.0236 H 1 UNK 0.2039
34 H2 -9.6297 1.3588 -0.4487 H 1 UNK 0.1503
35 H3 -0.4809 -1.9535 -0.2255 H 1 UNK 0.0309
36 H4 -0.8992 0.7643 0.9865 H 1 UNK 0.0320
37 H5 -0.7984 -0.7761 1.8326 H 1 UNK 0.0320
38 H6 -0.4546 -0.8861 -2.3842 H 1 UNK 0.0320
39 H7 -0.7013 0.6868 -1.6332 H 1 UNK 0.0320
40 H8 -2.8398 -1.5276 0.7997 H 1 UNK 0.0814
41 H9 -3.1153 0.0272 1.5763 H 1 UNK 0.0814
42 H10 -2.7949 -0.1194 -2.5457 H 1 UNK 0.0814
43 H11 -2.6363 -1.6046 -1.6153 H 1 UNK 0.0814
44 H12 0.1038 -0.8816 -0.2075 H 1 UNK 0.0360
45 H13 -4.7998 -1.1056 -0.5999 H 1 UNK 0.0830
46 H14 -4.8731 0.3838 -1.5226 H 1 UNK 0.0830
47 H15 1.3945 -2.4925 -0.0612 H 1 UNK 0.0361
48 H16 -4.9218 0.1722 1.4719 H 1 UNK 0.0518
49 H17 -4.9755 1.6639 0.5392 H 1 UNK 0.0518
50 H18 1.6036 1.0446 -1.0285 H 1 UNK 0.0817
51 H19 1.4599 1.1125 0.6993 H 1 UNK 0.0817
52 H20 4.4323 -1.2257 0.1425 H 1 UNK 0.0854
53 H21 -7.2185 -0.8102 1.9624 H 1 UNK 0.0480
54 H22 -7.0968 -1.5418 0.4177 H 1 UNK 0.0480
55 H23 1.6123 -3.4484 -0.8916 H 1 UNK 0.0284
56 H24 1.5696 -3.3387 0.9262 H 1 UNK 0.0284
57 H25 -9.3332 -1.0797 0.1003 H 1 UNK 0.0478
58 H26 -9.4153 -0.2245 1.5841 H 1 UNK 0.0478
59 H27 5.0507 -1.4736 1.0741 H 1 UNK 0.0320
60 H28 5.1113 -1.5725 -0.7307 H 1 UNK 0.0320
61 H29 4.8585 2.0413 0.0937 H 1 UNK 0.0851
62 H30 3.5269 -2.8153 -0.0068 H 1 UNK 0.0465
63 H31 4.9553 -3.4927 1.1281 H 1 UNK 0.0281
64 H32 4.9818 -3.4731 -0.7083 H 1 UNK 0.0281
65 H33 3.4906 2.3289 1.5950 H 1 UNK 0.0321
66 H34 3.0768 2.8994 -0.0872 H 1 UNK 0.0321
67 H35 5.2699 0.7373 -1.4849 H 1 UNK 0.0321
68 H36 5.7671 0.2519 0.2014 H 1 UNK 0.0321
69 H37 4.8984 3.7689 1.6657 H 1 UNK 0.0295
70 H38 4.4022 4.2490 -0.0271 H 1 UNK 0.0295
71 H39 6.6797 2.1753 -1.4153 H 1 UNK 0.0295
72 H40 7.0877 1.6054 0.2732 H 1 UNK 0.0295
73 H41 5.7408 3.6481 -0.8015 H 1 UNK 0.0651
@<TRIPOS>BOND
1 1 25 1
2 2 31 1
3 3 24 2
4 4 11 1
5 4 12 1
6 4 14 1
7 5 17 1
8 5 18 1
9 5 23 1
10 6 16 1
11 6 19 1
12 6 24 am
13 7 21 1
14 7 24 am
15 8 9 1
16 8 10 1
17 8 13 1
18 9 11 1
19 10 12 1
20 13 15 1
21 13 17 1
22 14 16 1
23 15 18 1
24 15 20 1
25 18 22 1
26 19 21 1
27 20 25 1
28 22 26 1
29 23 27 1
30 23 28 1
31 25 26 1
32 27 29 1
33 28 30 1
34 29 31 1
35 30 31 1
36 4 32 1
37 5 33 1
38 7 34 1
39 8 35 1
40 9 36 1
41 9 37 1
42 10 38 1
43 10 39 1
44 11 40 1
45 11 41 1
46 12 42 1
47 12 43 1
48 13 44 1
49 14 45 1
50 14 46 1
51 15 47 1
52 16 48 1
53 16 49 1
54 17 50 1
55 17 51 1
56 18 52 1
57 19 53 1
58 19 54 1
59 20 55 1
60 20 56 1
61 21 57 1
62 21 58 1
63 22 59 1
64 22 60 1
65 23 61 1
66 25 62 1
67 26 63 1
68 26 64 1
69 27 65 1
70 27 66 1
71 28 67 1
72 28 68 1
73 29 69 1
74 29 70 1
75 30 71 1
76 30 72 1
77 31 73 1
@<TRIPOS>MOLECULE
FDBD01375
25 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.4732 -2.0125 0.1703 S.O2 1 UNK 0.0738
2 S1 2.5055 1.2704 -1.5949 S.2 1 UNK -0.0594
3 O 0.0415 -3.2030 -0.5525 O.2 1 UNK -0.1499
4 O1 0.9030 -2.1497 1.5565 O.2 1 UNK -0.1499
5 N 1.7180 -1.2522 -0.7466 N.pl3 1 UNK -0.1938
6 N1 -3.9504 1.9540 -0.0676 N.pl3 1 UNK -0.3580
7 N2 2.1294 0.5233 0.8511 N.ar 1 UNK -0.2321
8 C -0.8256 -0.8476 0.1005 C.ar 1 UNK 0.1087
9 C1 -1.7623 -0.9086 -0.9314 C.ar 1 UNK -0.0333
10 C2 -0.9265 0.1440 1.0763 C.ar 1 UNK -0.0333
11 C3 -2.9007 1.0135 -0.0118 C.ar 1 UNK 0.0247
12 C4 -2.7998 0.0220 -0.9876 C.ar 1 UNK -0.0392
13 C5 -1.9642 1.0746 1.0202 C.ar 1 UNK -0.0392
14 C6 2.0861 0.0946 -0.4020 C.ar 1 UNK 0.1774
15 C7 2.7596 2.4271 -0.3543 C.ar 1 UNK -0.0030
16 C8 2.5131 1.8499 0.8738 C.ar 1 UNK 0.0369
17 H 2.1644 -1.7261 -1.4851 H 1 UNK 0.1757
18 H1 -4.6115 1.9112 -0.7958 H 1 UNK 0.1423
19 H2 -4.0219 2.6533 0.6217 H 1 UNK 0.1423
20 H3 -1.6876 -1.6423 -1.6533 H 1 UNK 0.0638
21 H4 -0.2335 0.1892 1.8397 H 1 UNK 0.0638
22 H5 -3.4927 -0.0231 -1.7511 H 1 UNK 0.0636
23 H6 -2.0390 1.8082 1.7422 H 1 UNK 0.0636
24 H7 3.0522 3.4054 -0.5039 H 1 UNK 0.0710
25 H8 2.6095 2.3770 1.7558 H 1 UNK 0.0835
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 5 1
4 1 8 1
5 2 14 ar
6 2 15 ar
7 5 14 1
8 6 11 1
9 7 14 ar
10 7 16 ar
11 8 9 ar
12 8 10 ar
13 9 12 ar
14 10 13 ar
15 11 12 ar
16 11 13 ar
17 15 16 ar
18 5 17 1
19 6 18 1
20 6 19 1
21 9 20 1
22 10 21 1
23 12 22 1
24 13 23 1
25 15 24 1
26 16 25 1
@<TRIPOS>MOLECULE
FDBD01376
41 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 0.4556 1.2067 -0.1194 N.pl3 1 UNK -0.3126
2 N1 3.3078 1.1031 -0.0583 N.4 1 UNK 0.2357
3 C 1.1406 -0.0413 -0.5301 C.3 1 UNK 0.0891
4 C1 2.5114 -0.1084 0.1880 C.3 1 UNK -0.0089
5 C2 1.2447 2.4337 -0.2841 C.3 1 UNK 0.0531
6 C3 0.4318 -1.3819 -0.3342 C.ar 1 UNK -0.0186
7 C4 2.5917 2.2885 0.4238 C.3 1 UNK -0.0160
8 C5 -0.9324 1.3301 -0.1324 C.ar 1 UNK 0.0340
9 C6 -0.5275 -1.6453 0.6623 C.ar 1 UNK -0.0379
10 C7 -1.0545 -0.5471 1.5446 C.3 1 UNK -0.0003
11 C8 -1.7227 0.5079 0.6986 C.ar 1 UNK -0.0220
12 C9 4.6166 0.9976 0.5863 C.3 1 UNK -0.0430
13 C10 0.8223 -2.4435 -1.1776 C.ar 1 UNK -0.0563
14 C11 -1.5963 2.2872 -0.9219 C.ar 1 UNK -0.0404
15 C12 -1.0607 -2.9398 0.7968 C.ar 1 UNK -0.0579
16 C13 -3.1207 0.6389 0.7170 C.ar 1 UNK -0.0565
17 C14 0.2843 -3.7227 -1.0375 C.ar 1 UNK -0.0614
18 C15 -0.6555 -3.9719 -0.0463 C.ar 1 UNK -0.0615
19 C16 -2.9873 2.4160 -0.8976 C.ar 1 UNK -0.0600
20 C17 -3.7492 1.5922 -0.0781 C.ar 1 UNK -0.0614
21 H 3.4528 1.1971 -1.0636 H 1 UNK 0.2032
22 H1 1.1907 0.0540 -1.5947 H 1 UNK 0.0603
23 H2 2.3481 -0.2093 1.2406 H 1 UNK 0.0836
24 H3 3.0510 -0.9490 -0.1956 H 1 UNK 0.0836
25 H4 0.7096 3.2584 0.1383 H 1 UNK 0.0517
26 H5 1.4128 2.6057 -1.3267 H 1 UNK 0.0517
27 H6 3.1844 3.1585 0.2322 H 1 UNK 0.0830
28 H7 2.4175 2.1806 1.4740 H 1 UNK 0.0830
29 H8 -0.2441 -0.1071 2.0874 H 1 UNK 0.0362
30 H9 -1.7670 -0.9549 2.2308 H 1 UNK 0.0362
31 H10 4.4864 0.8980 1.6437 H 1 UNK 0.0778
32 H11 5.1884 1.8778 0.3787 H 1 UNK 0.0778
33 H12 5.1323 0.1398 0.2081 H 1 UNK 0.0778
34 H13 1.5225 -2.2694 -1.9155 H 1 UNK 0.0621
35 H14 -1.0431 2.9082 -1.5329 H 1 UNK 0.0636
36 H15 -1.7619 -3.1276 1.5303 H 1 UNK 0.0620
37 H16 -3.6854 0.0243 1.3240 H 1 UNK 0.0621
38 H17 0.5840 -4.4820 -1.6689 H 1 UNK 0.0618
39 H18 -1.0522 -4.9180 0.0653 H 1 UNK 0.0618
40 H19 -3.4496 3.1241 -1.4892 H 1 UNK 0.0618
41 H20 -4.7767 1.6870 -0.0593 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 1
2 1 5 1
3 1 8 1
4 2 4 1
5 2 7 1
6 2 12 1
7 3 4 1
8 3 6 1
9 5 7 1
10 6 9 ar
11 6 13 ar
12 8 11 ar
13 8 14 ar
14 9 10 1
15 9 15 ar
16 10 11 1
17 11 16 ar
18 13 17 ar
19 14 19 ar
20 15 18 ar
21 16 20 ar
22 17 18 ar
23 19 20 ar
24 2 21 1
25 3 22 1
26 4 23 1
27 4 24 1
28 5 25 1
29 5 26 1
30 7 27 1
31 7 28 1
32 10 29 1
33 10 30 1
34 12 31 1
35 12 32 1
36 12 33 1
37 13 34 1
38 14 35 1
39 15 36 1
40 16 37 1
41 17 38 1
42 18 39 1
43 19 40 1
44 20 41 1
@<TRIPOS>MOLECULE
FDBD01377
35 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.2704 -2.2101 -0.5464 S.O2 1 UNK 0.0735
2 O -2.2402 -2.8688 -1.4135 O.2 1 UNK -0.1499
3 O1 -0.7741 -2.9255 0.6228 O.2 1 UNK -0.1499
4 O2 2.1346 2.6207 -1.3056 O.3 1 UNK -0.4795
5 O3 3.3896 -0.7487 1.6176 O.3 1 UNK -0.4656
6 N 0.0584 -1.7026 -1.5186 N.pl3 1 UNK -0.1992
7 N1 1.7389 -1.2220 0.0647 N.ar 1 UNK -0.1785
8 N2 -3.6388 2.9439 1.2372 N.pl3 1 UNK -0.3580
9 N3 2.7779 0.9498 0.1681 N.ar 1 UNK -0.1595
10 C -1.9667 -0.6973 -0.0221 C.ar 1 UNK 0.1087
11 C1 -2.9601 -0.0850 -0.7863 C.ar 1 UNK -0.0333
12 C2 -1.5287 -0.1004 1.1599 C.ar 1 UNK -0.0333
13 C3 0.9905 -0.7641 -0.9542 C.ar 1 UNK 0.1482
14 C4 -3.0778 1.7211 0.8141 C.ar 1 UNK 0.0247
15 C5 -3.5157 1.1241 -0.3681 C.ar 1 UNK -0.0392
16 C6 -2.0844 1.1088 1.5780 C.ar 1 UNK -0.0392
17 C7 1.0671 0.5091 -1.4666 C.ar 1 UNK 0.0414
18 C8 1.9907 1.3341 -0.8581 C.ar 1 UNK 0.2222
19 C9 2.6024 -0.3224 0.5732 C.ar 1 UNK 0.3225
20 C10 3.1014 3.4258 -0.6412 C.3 1 UNK 0.0804
21 C11 3.2053 -2.0906 2.0450 C.3 1 UNK 0.0819
22 H 0.1762 -2.0452 -2.4340 H 1 UNK 0.1752
23 H1 -4.3400 3.3764 0.6983 H 1 UNK 0.1423
24 H2 -3.3292 3.3650 2.0715 H 1 UNK 0.1423
25 H3 -3.2840 -0.5266 -1.6610 H 1 UNK 0.0638
26 H4 -0.7936 -0.5533 1.7251 H 1 UNK 0.0638
27 H5 -4.2508 1.5770 -0.9333 H 1 UNK 0.0636
28 H6 -1.7604 1.5504 2.4527 H 1 UNK 0.0636
29 H7 0.4757 0.8256 -2.2509 H 1 UNK 0.0706
30 H8 3.1167 4.4010 -1.0814 H 1 UNK 0.0660
31 H9 4.0673 2.9757 -0.7376 H 1 UNK 0.0660
32 H10 2.8472 3.5062 0.3951 H 1 UNK 0.0660
33 H11 3.8698 -2.3008 2.8569 H 1 UNK 0.0661
34 H12 3.4131 -2.7554 1.2327 H 1 UNK 0.0661
35 H13 2.1941 -2.2266 2.3674 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 6 1
4 1 10 1
5 4 18 1
6 4 20 1
7 5 19 1
8 5 21 1
9 6 13 1
10 7 13 ar
11 7 19 ar
12 8 14 1
13 9 18 ar
14 9 19 ar
15 10 11 ar
16 10 12 ar
17 11 15 ar
18 12 16 ar
19 13 17 ar
20 14 15 ar
21 14 16 ar
22 17 18 ar
23 6 22 1
24 8 23 1
25 8 24 1
26 11 25 1
27 12 26 1
28 15 27 1
29 16 28 1
30 17 29 1
31 20 30 1
32 20 31 1
33 20 32 1
34 21 33 1
35 21 34 1
36 21 35 1
@<TRIPOS>MOLECULE
FDBD01378
18 17 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.4080 2.1982 -1.0440 S.3 1 UNK -0.1761
2 O -1.3703 -1.5653 -0.9730 O.co2 1 UNK -0.5479
3 O1 -2.6361 -0.8563 0.7693 O.co2 1 UNK -0.5479
4 O2 2.3902 0.1470 1.2616 O.2 1 UNK -0.2761
5 N 0.7320 -0.1767 -0.3405 N.am 1 UNK -0.3068
6 C -0.4109 0.0695 0.5030 C.3 1 UNK 0.0713
7 C1 -0.7835 1.5538 0.5436 C.3 1 UNK 0.0144
8 C2 -1.5910 -0.8129 0.1315 C.2 1 UNK 0.0627
9 C3 2.0401 -0.1164 0.1142 C.2 1 UNK 0.2104
10 C4 3.0374 -0.4408 -0.9656 C.3 1 UNK 0.0122
11 H -1.7109 3.5173 -0.9102 H 1 UNK 0.1017
12 H1 0.5756 -0.3988 -1.2868 H 1 UNK 0.1493
13 H2 -0.1291 -0.2011 1.4991 H 1 UNK 0.0568
14 H3 -1.5421 1.6912 1.2855 H 1 UNK 0.0396
15 H4 0.1119 2.0943 0.7693 H 1 UNK 0.0396
16 H5 4.0281 -0.3807 -0.5658 H 1 UNK 0.0322
17 H6 2.9338 0.2587 -1.7686 H 1 UNK 0.0322
18 H7 2.8592 -1.4310 -1.3299 H 1 UNK 0.0322
@<TRIPOS>BOND
1 1 7 1
2 2 8 ar
3 3 8 ar
4 4 9 2
5 5 6 1
6 5 9 am
7 6 7 1
8 6 8 1
9 9 10 1
10 1 11 1
11 5 12 1
12 6 13 1
13 7 14 1
14 7 15 1
15 10 16 1
16 10 17 1
17 10 18 1
@<TRIPOS>MOLECULE
FDBD01379
52 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 1.3032 1.4364 -2.6032 Cl 1 UNK -0.0766
2 Cl1 6.7197 -2.6160 0.0261 Cl 1 UNK -0.0835
3 Cl2 3.8866 5.1137 0.3505 Cl 1 UNK -0.0835
4 O -3.0396 -2.3226 0.0081 O.2 1 UNK -0.2671
5 N -4.8122 -0.2373 0.0576 N.3 1 UNK -0.2268
6 N1 -3.4424 -0.0520 0.0906 N.am 1 UNK -0.2429
7 N2 0.5444 0.2627 0.1008 N.4 1 UNK -0.0673
8 N3 -0.7943 0.3821 0.1035 N.4 1 UNK -0.1516
9 C -7.5863 0.6648 0.0054 C.3 1 UNK -0.0506
10 C1 -6.8825 0.1321 -1.2383 C.3 1 UNK -0.0386
11 C2 -6.9389 0.1050 1.2676 C.3 1 UNK -0.0386
12 C3 -5.3717 0.3573 -1.1618 C.3 1 UNK 0.0167
13 C4 -5.4260 0.3305 1.2637 C.3 1 UNK 0.0167
14 C5 -2.6202 -1.1665 0.0618 C.2 1 UNK 0.2797
15 C6 -1.1778 -0.8793 0.0708 C.3 1 UNK 0.1688
16 C7 -0.1484 -1.8082 0.0471 C.3 1 UNK 0.0576
17 C8 0.9824 -1.0287 0.0673 C.3 1 UNK 0.2506
18 C9 2.3765 -1.4137 0.0572 C.3 1 UNK 0.0494
19 C10 -0.2319 -3.2800 0.0090 C.3 1 UNK -0.0310
20 C11 1.3360 1.4124 0.1302 C.3 1 UNK 0.2566
21 C12 3.0448 -1.5671 -1.1551 C.3 1 UNK -0.0468
22 C13 3.0448 -1.6302 1.2600 C.3 1 UNK -0.0468
23 C14 1.7438 2.0361 -1.0425 C.3 1 UNK 0.1160
24 C15 1.7069 1.9188 1.3704 C.3 1 UNK 0.0153
25 C16 4.3892 -1.9391 -1.1647 C.3 1 UNK -0.0426
26 C17 4.3892 -2.0021 1.2504 C.3 1 UNK -0.0426
27 C18 2.5344 3.1833 -0.9747 C.3 1 UNK -0.0185
28 C19 2.4975 3.0659 1.4382 C.3 1 UNK -0.0370
29 C20 5.0614 -2.1566 0.0380 C.3 1 UNK 0.0410
30 C21 2.9114 3.6981 0.2657 C.3 1 UNK 0.0428
31 H -3.0591 0.8538 0.1337 H 1 UNK 0.1696
32 H1 -1.3448 1.1980 0.1244 H 1 UNK 0.2373
33 H2 -8.6157 0.3739 -0.0209 H 1 UNK 0.0266
34 H3 -7.5043 1.7316 0.0188 H 1 UNK 0.0266
35 H4 -7.2670 0.6374 -2.0996 H 1 UNK 0.0278
36 H5 -7.0640 -0.9203 -1.3041 H 1 UNK 0.0278
37 H6 -7.1345 -0.9455 1.3230 H 1 UNK 0.0278
38 H7 -7.3536 0.6127 2.1133 H 1 UNK 0.0278
39 H8 -4.9074 -0.0917 -2.0148 H 1 UNK 0.0443
40 H9 -5.1846 1.4107 -1.1441 H 1 UNK 0.0443
41 H10 -5.2289 1.3817 1.2947 H 1 UNK 0.0443
42 H11 -5.0070 -0.1552 2.1201 H 1 UNK 0.0443
43 H12 -1.2593 -3.5789 0.0012 H 1 UNK 0.0280
44 H13 0.2515 -3.6871 0.8724 H 1 UNK 0.0280
45 H14 0.2515 -3.6419 -0.8743 H 1 UNK 0.0280
46 H15 2.5465 -1.4059 -2.0443 H 1 UNK 0.0626
47 H16 2.5464 -1.5157 2.1564 H 1 UNK 0.0626
48 H17 1.3991 1.4488 2.2360 H 1 UNK 0.0685
49 H18 4.8865 -2.0534 -2.0617 H 1 UNK 0.0632
50 H19 4.8865 -2.1629 2.1403 H 1 UNK 0.0632
51 H20 2.8404 3.6511 -1.8422 H 1 UNK 0.0649
52 H21 2.7763 3.4469 2.3559 H 1 UNK 0.0634
@<TRIPOS>BOND
1 1 23 1
2 2 29 1
3 3 30 1
4 4 14 2
5 5 6 1
6 5 12 1
7 5 13 1
8 6 14 am
9 7 8 1
10 7 17 1
11 7 20 1
12 8 15 1
13 9 10 1
14 9 11 1
15 10 12 1
16 11 13 1
17 14 15 1
18 15 16 1
19 16 17 1
20 16 19 1
21 17 18 1
22 18 21 1
23 18 22 1
24 20 23 1
25 20 24 1
26 21 25 1
27 22 26 1
28 23 27 1
29 24 28 1
30 25 29 1
31 26 29 1
32 27 30 1
33 28 30 1
34 6 31 1
35 8 32 1
36 9 33 1
37 9 34 1
38 10 35 1
39 10 36 1
40 11 37 1
41 11 38 1
42 12 39 1
43 12 40 1
44 13 41 1
45 13 42 1
46 19 43 1
47 19 44 1
48 19 45 1
49 21 46 1
50 22 47 1
51 24 48 1
52 25 49 1
53 26 50 1
54 27 51 1
55 28 52 1
@<TRIPOS>MOLECULE
FDBD01380
72 73 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.3572 2.2287 2.9599 S.3 1 UNK -0.0908
2 S1 1.7608 0.2803 3.1915 S.3 1 UNK -0.0928
3 O -1.9326 -1.5767 0.5757 O.3 1 UNK -0.4554
4 O1 2.8431 1.0163 -2.5871 O.2 1 UNK -0.2738
5 O2 1.6525 -2.1184 0.7284 O.2 1 UNK -0.2757
6 O3 -3.8030 -2.6046 -0.2949 O.2 1 UNK -0.2487
7 O4 1.3090 4.0253 0.2227 O.2 1 UNK -0.2734
8 O5 -1.7261 0.6067 -1.9549 O.2 1 UNK -0.2688
9 N 1.5153 -1.8719 -1.5694 N.am 1 UNK -0.3036
10 N1 2.6317 0.6638 -0.3057 N.am 1 UNK -0.3017
11 N2 -2.8274 0.8625 0.0869 N.am 1 UNK -0.2971
12 N3 0.3062 2.0158 -0.4102 N.am 1 UNK -0.2801
13 C 2.8118 -1.2566 -1.8327 C.3 1 UNK 0.1017
14 C1 3.9916 -1.9106 -1.1211 C.3 1 UNK -0.0197
15 C2 -3.8076 -0.2054 -0.0437 C.3 1 UNK 0.1230
16 C3 -4.6887 -0.0458 -1.2782 C.3 1 UNK -0.0178
17 C4 2.7582 0.2512 -1.6248 C.2 1 UNK 0.2342
18 C5 5.3149 -1.3162 -1.6048 C.3 1 UNK -0.0605
19 C6 3.9808 -3.4255 -1.3313 C.3 1 UNK -0.0605
20 C7 -1.2594 -2.8420 0.7489 C.3 1 UNK 0.1295
21 C8 -0.2732 -3.0373 -0.4171 C.3 1 UNK 0.0647
22 C9 2.6985 2.0707 0.0791 C.3 1 UNK 0.1095
23 C10 1.0469 -2.2729 -0.3279 C.2 1 UNK 0.2175
24 C11 -3.1864 -1.5948 0.0308 C.2 1 UNK 0.3285
25 C12 -4.8639 1.4309 -1.6248 C.3 1 UNK -0.0605
26 C13 -6.0455 -0.7108 -1.0588 C.3 1 UNK -0.0605
27 C14 3.3840 2.2584 1.4406 C.3 1 UNK 0.0309
28 C15 -0.6458 -3.0034 2.1181 C.2 1 UNK -0.0474
29 C16 1.3647 2.8230 -0.0312 C.2 1 UNK 0.2385
30 C17 -1.9056 1.1933 -0.8919 C.2 1 UNK 0.2586
31 C18 -1.0274 2.3312 -0.5008 C.2 1 UNK 0.0917
32 C19 -0.4769 -2.1306 3.1240 C.2 1 UNK -0.0837
33 C20 -0.8695 -0.6845 3.2014 C.3 1 UNK -0.0248
34 C21 0.0771 0.2827 2.4839 C.3 1 UNK 0.0074
35 C22 -1.6054 3.5197 -0.2880 C.2 1 UNK -0.0608
36 C23 -0.8597 4.7473 0.1076 C.3 1 UNK -0.0446
37 H 0.9210 -2.0148 -2.3412 H 1 UNK 0.1495
38 H1 2.4923 -0.0148 0.3938 H 1 UNK 0.1495
39 H2 -2.8193 1.3819 0.9232 H 1 UNK 0.1499
40 H3 0.5412 1.0896 -0.6471 H 1 UNK 0.1550
41 H4 3.0102 -1.4409 -2.8679 H 1 UNK 0.0597
42 H5 3.8952 -1.7138 -0.0738 H 1 UNK 0.0318
43 H6 -4.4474 -0.1121 0.8089 H 1 UNK 0.0617
44 H7 -4.2062 -0.5298 -2.1015 H 1 UNK 0.0319
45 H8 5.4285 -1.5038 -2.6521 H 1 UNK 0.0233
46 H9 6.1250 -1.7682 -1.0715 H 1 UNK 0.0233
47 H10 5.3171 -0.2607 -1.4292 H 1 UNK 0.0233
48 H11 4.0765 -3.6415 -2.3749 H 1 UNK 0.0233
49 H12 3.0597 -3.8297 -0.9664 H 1 UNK 0.0233
50 H13 4.7987 -3.8652 -0.7996 H 1 UNK 0.0233
51 H14 -1.9765 -3.6353 0.7119 H 1 UNK 0.0784
52 H15 -0.7668 -2.7302 -1.3154 H 1 UNK 0.0398
53 H16 -0.0038 -4.0725 -0.3901 H 1 UNK 0.0398
54 H17 3.3216 2.5383 -0.6544 H 1 UNK 0.0603
55 H18 -5.3457 1.9333 -0.8122 H 1 UNK 0.0233
56 H19 -5.4637 1.5217 -2.5062 H 1 UNK 0.0233
57 H20 -3.9050 1.8726 -1.7989 H 1 UNK 0.0233
58 H21 -6.5449 -0.2400 -0.2379 H 1 UNK 0.0233
59 H22 -5.9030 -1.7488 -0.8417 H 1 UNK 0.0233
60 H23 -6.6394 -0.6096 -1.9430 H 1 UNK 0.0233
61 H24 4.1103 1.4786 1.5369 H 1 UNK 0.0407
62 H25 3.7617 3.2588 1.4038 H 1 UNK 0.0407
63 H26 -0.2936 -3.9530 2.3163 H 1 UNK 0.0605
64 H27 -0.0106 -2.5080 3.9637 H 1 UNK 0.0570
65 H28 -0.9086 -0.4060 4.2338 H 1 UNK 0.0315
66 H29 -1.8131 -0.6038 2.7035 H 1 UNK 0.0315
67 H30 0.1387 -0.0003 1.4538 H 1 UNK 0.0387
68 H31 -0.3204 1.2692 2.6014 H 1 UNK 0.0387
69 H32 -2.6284 3.5898 -0.4049 H 1 UNK 0.0589
70 H33 0.1828 4.5206 0.1891 H 1 UNK 0.0272
71 H34 -1.2235 5.0971 1.0511 H 1 UNK 0.0272
72 H35 -1.0029 5.5059 -0.6333 H 1 UNK 0.0272
@<TRIPOS>BOND
1 1 2 1
2 1 27 1
3 2 34 1
4 3 20 1
5 3 24 1
6 4 17 2
7 5 23 2
8 6 24 2
9 7 29 2
10 8 30 2
11 9 13 1
12 9 23 am
13 10 17 am
14 10 22 1
15 11 15 1
16 11 30 am
17 12 29 am
18 12 31 1
19 13 14 1
20 13 17 1
21 14 18 1
22 14 19 1
23 15 16 1
24 15 24 1
25 16 25 1
26 16 26 1
27 20 21 1
28 20 28 1
29 21 23 1
30 22 27 1
31 22 29 1
32 28 32 2
33 30 31 1
34 31 35 2
35 32 33 1
36 33 34 1
37 35 36 1
38 9 37 1
39 10 38 1
40 11 39 1
41 12 40 1
42 13 41 1
43 14 42 1
44 15 43 1
45 16 44 1
46 18 45 1
47 18 46 1
48 18 47 1
49 19 48 1
50 19 49 1
51 19 50 1
52 20 51 1
53 21 52 1
54 21 53 1
55 22 54 1
56 25 55 1
57 25 56 1
58 25 57 1
59 26 58 1
60 26 59 1
61 26 60 1
62 27 61 1
63 27 62 1
64 28 63 1
65 32 64 1
66 33 65 1
67 33 66 1
68 34 67 1
69 34 68 1
70 35 69 1
71 36 70 1
72 36 71 1
73 36 72 1
@<TRIPOS>MOLECULE
FDBD01381
181 187 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 7.5683 -3.1361 3.2496 S.2 1 UNK -0.1015
2 O 8.1669 -8.2728 1.3492 O.2 1 UNK -0.2735
3 O1 8.3880 -11.1567 0.7665 O.2 1 UNK -0.2738
4 O2 8.7451 -5.5024 1.4566 O.2 1 UNK -0.2734
5 O3 4.4081 -13.2205 -1.2409 O.co2 1 UNK -0.5479
6 O4 4.0222 -13.2290 0.9494 O.co2 1 UNK -0.5479
7 O5 12.3640 -3.0048 0.2510 O.3 1 UNK -0.3927
8 O6 10.0415 -1.4271 -0.6900 O.2 1 UNK -0.2738
9 O7 11.2384 4.4651 -3.1434 O.3 1 UNK -0.3902
10 O8 8.8642 7.2261 0.6882 O.2 1 UNK -0.2735
11 O9 7.3290 8.9472 -1.1767 O.2 1 UNK -0.2735
12 O10 8.1324 5.1219 -1.5219 O.2 1 UNK -0.2738
13 O11 5.9299 0.9515 -0.0933 O.2 1 UNK -0.2741
14 O12 5.2463 12.2171 1.6967 O.2 1 UNK -0.2696
15 N 9.1977 -8.9687 -0.5223 N.am 1 UNK -0.2851
16 N1 10.6881 -6.3492 0.6736 N.am 1 UNK -0.2837
17 N2 6.5640 -11.5208 -0.5229 N.am 1 UNK -0.3058
18 N3 9.0092 -3.0799 0.4654 N.am 1 UNK -0.3005
19 N4 10.3706 6.2537 -0.6788 N.am 1 UNK -0.2859
20 N5 9.2017 9.7180 -0.1739 N.am 1 UNK -0.2884
21 N6 9.8606 -14.1030 1.4353 N.pl3 1 UNK -0.1138
22 N7 8.0842 0.3422 -0.4513 N.am 1 UNK -0.3024
23 N8 8.5109 3.1145 -0.5476 N.am 1 UNK -0.3052
24 N9 5.6759 10.4802 0.3085 N.am 1 UNK -0.2994
25 N10 11.2064 -12.3255 1.2511 N.pl3 1 UNK -0.2893
26 N11 10.2950 -13.2147 -0.6001 N.pl3 1 UNK -0.2893
27 N12 8.2756 15.6676 0.1604 N.pl3 1 UNK -0.1138
28 N13 2.7109 11.5619 2.2045 N.4 1 UNK 0.2274
29 N14 -0.6495 9.6442 -1.3276 N.pl3 1 UNK -0.1138
30 N15 7.8460 17.6727 1.0642 N.pl3 1 UNK -0.2893
31 N16 6.3432 16.7433 -0.3212 N.pl3 1 UNK -0.2893
32 N17 -2.1547 8.0594 -1.8273 N.pl3 1 UNK -0.2893
33 N18 -0.0851 7.9234 -2.6875 N.pl3 1 UNK -0.2893
34 C 9.6976 -9.2816 -2.7130 C.3 1 UNK -0.0202
35 C1 10.3895 -9.0740 -1.3455 C.3 1 UNK 0.0297
36 C2 8.4386 -10.1132 -2.3976 C.3 1 UNK -0.0212
37 C3 7.9951 -9.6301 -1.0003 C.3 1 UNK 0.1028
38 C4 10.6028 -9.9517 -3.7685 C.3 1 UNK -0.0485
39 C5 11.1460 -10.3384 -0.8851 C.3 1 UNK -0.0340
40 C6 11.2548 -11.2318 -3.2132 C.3 1 UNK -0.0527
41 C7 12.0953 -10.8582 -1.9793 C.3 1 UNK -0.0514
42 C8 9.1810 -8.3292 0.6727 C.2 1 UNK 0.2373
43 C9 7.6704 -10.8392 -0.1687 C.2 1 UNK 0.2341
44 C10 10.4035 -7.6595 1.2429 C.3 1 UNK 0.1067
45 C11 11.6239 -8.5926 1.4002 C.3 1 UNK -0.0001
46 C12 11.9212 -6.0764 -0.0449 C.3 1 UNK 0.0408
47 C13 12.9239 -7.7971 1.5035 C.ar 1 UNK -0.0405
48 C14 6.2144 -12.7192 0.2168 C.3 1 UNK 0.0627
49 C15 13.0743 -6.5970 0.8028 C.ar 1 UNK -0.0268
50 C16 9.8025 -5.3455 0.8667 C.2 1 UNK 0.2391
51 C17 7.1397 -13.8687 -0.2225 C.3 1 UNK -0.0263
52 C18 13.9681 -8.2702 2.3021 C.ar 1 UNK -0.0582
53 C19 10.1441 -3.9775 0.3377 C.3 1 UNK 0.1228
54 C20 14.2685 -5.8773 0.8849 C.ar 1 UNK -0.0568
55 C21 4.7817 -13.0838 -0.0450 C.2 1 UNK 0.0619
56 C22 7.5373 -14.7070 1.0049 C.3 1 UNK -0.0166
57 C23 15.1606 -7.5475 2.3926 C.ar 1 UNK -0.0615
58 C24 15.3123 -6.3537 1.6821 C.ar 1 UNK -0.0614
59 C25 11.3308 -3.4192 1.1478 C.3 1 UNK 0.0711
60 C26 9.0103 -15.1293 0.8599 C.3 1 UNK 0.1048
61 C27 9.0806 -1.8413 -0.0611 C.2 1 UNK 0.2343
62 C28 10.0389 8.6836 -0.7469 C.3 1 UNK 0.1025
63 C29 10.0759 4.9246 -0.1835 C.3 1 UNK 0.1047
64 C30 7.8880 -0.9557 0.1704 C.3 1 UNK 0.1038
65 C31 11.4464 9.1075 -0.2822 C.3 1 UNK -0.0243
66 C32 11.2714 4.1323 -0.7469 C.3 1 UNK 0.0018
67 C33 11.3735 6.4087 -1.7121 C.3 1 UNK 0.0416
68 C34 11.8242 4.9516 -1.9333 C.3 1 UNK 0.0731
69 C35 11.2806 10.2658 0.7264 C.3 1 UNK -0.0350
70 C36 9.7116 7.3245 -0.1853 C.2 1 UNK 0.2368
71 C37 9.8028 10.7021 0.7013 C.3 1 UNK 0.0156
72 C38 7.6736 -0.7677 1.6852 C.3 1 UNK 0.0056
73 C39 7.8812 9.7627 -0.4553 C.2 1 UNK 0.2365
74 C40 8.8154 4.3991 -0.8135 C.2 1 UNK 0.2341
75 C41 7.0677 10.8676 0.1601 C.3 1 UNK 0.0999
76 C42 10.4491 -13.2220 0.6916 C.cat 1 UNK 0.3765
77 C43 7.0479 1.2012 -0.5149 C.2 1 UNK 0.2308
78 C44 7.2012 12.1410 -0.6953 C.3 1 UNK -0.0230
79 C45 7.3202 2.5364 -1.1431 C.3 1 UNK 0.0882
80 C46 6.8895 -1.9536 2.2356 C.ar 1 UNK -0.0080
81 C47 7.7549 13.2828 0.1754 C.3 1 UNK -0.0165
82 C48 5.5405 -2.1799 1.9563 C.ar 1 UNK -0.0515
83 C49 4.8728 11.2211 1.0973 C.2 1 UNK 0.2617
84 C50 7.9135 14.5471 -0.6881 C.3 1 UNK 0.1048
85 C51 3.4491 10.7557 1.2200 C.3 1 UNK 0.0533
86 C52 5.0933 -3.3489 2.5914 C.ar 1 UNK -0.0545
87 C53 6.1087 -3.9674 3.3307 C.ar 1 UNK -0.0241
88 C54 2.7499 10.8368 -0.1500 C.3 1 UNK 0.0019
89 C55 1.3717 10.1557 -0.0629 C.3 1 UNK -0.0131
90 C56 0.6773 10.2229 -1.4349 C.3 1 UNK 0.1049
91 C57 7.4868 16.6873 0.2960 C.cat 1 UNK 0.3765
92 C58 -0.9554 8.5462 -1.9481 C.cat 1 UNK 0.3765
93 H 13.1116 -2.6532 0.7593 H 1 UNK 0.2095
94 H1 11.5166 3.5477 -3.2913 H 1 UNK 0.2098
95 H2 6.0026 -11.2115 -1.2702 H 1 UNK 0.1494
96 H3 8.1942 -3.3740 0.9329 H 1 UNK 0.1496
97 H4 8.9621 0.5909 -0.8211 H 1 UNK 0.1495
98 H5 9.0870 2.5759 0.0416 H 1 UNK 0.1492
99 H6 5.3246 9.6887 -0.1598 H 1 UNK 0.1496
100 H7 11.3282 -12.3242 2.2280 H 1 UNK 0.2546
101 H8 11.6581 -11.6479 0.6978 H 1 UNK 0.2546
102 H9 9.7232 -13.8902 -1.0315 H 1 UNK 0.2546
103 H10 10.7502 -12.5337 -1.1463 H 1 UNK 0.2546
104 H11 3.1779 11.5048 3.1095 H 1 UNK 0.2002
105 H12 1.7588 11.2060 2.2901 H 1 UNK 0.2002
106 H13 2.6841 12.5339 1.8965 H 1 UNK 0.2002
107 H14 8.7096 17.6398 1.5357 H 1 UNK 0.2546
108 H15 7.2544 18.4518 1.1745 H 1 UNK 0.2546
109 H16 6.0622 16.0022 -0.9051 H 1 UNK 0.2546
110 H17 5.7587 17.5268 -0.2044 H 1 UNK 0.2546
111 H18 -2.8205 8.5234 -1.2699 H 1 UNK 0.2546
112 H19 -2.3972 7.2267 -2.2932 H 1 UNK 0.2546
113 H20 0.8257 8.2841 -2.7852 H 1 UNK 0.2546
114 H21 -0.3372 7.0913 -3.1494 H 1 UNK 0.2546
115 H22 9.4549 -8.3430 -3.1659 H 1 UNK 0.0319
116 H23 11.0977 -8.2721 -1.3281 H 1 UNK 0.0503
117 H24 8.6700 -11.1578 -2.3806 H 1 UNK 0.0291
118 H25 7.6725 -9.9861 -3.1337 H 1 UNK 0.0291
119 H26 7.1339 -8.9954 -0.9782 H 1 UNK 0.0597
120 H27 11.3716 -9.2649 -4.0553 H 1 UNK 0.0269
121 H28 9.9998 -10.2176 -4.6115 H 1 UNK 0.0269
122 H29 10.4349 -11.1026 -0.6501 H 1 UNK 0.0283
123 H30 11.7312 -10.0850 -0.0259 H 1 UNK 0.0283
124 H31 11.8846 -11.6687 -3.9597 H 1 UNK 0.0265
125 H32 10.4992 -11.9387 -2.9408 H 1 UNK 0.0265
126 H33 12.6188 -11.7210 -1.6237 H 1 UNK 0.0266
127 H34 12.8097 -10.1039 -2.2354 H 1 UNK 0.0266
128 H35 10.1399 -7.4330 2.2549 H 1 UNK 0.0600
129 H36 11.6787 -9.2404 0.5503 H 1 UNK 0.0336
130 H37 11.5022 -9.1574 2.3008 H 1 UNK 0.0336
131 H38 12.0282 -5.0229 -0.1986 H 1 UNK 0.0514
132 H39 11.9122 -6.5559 -1.0014 H 1 UNK 0.0514
133 H40 6.3359 -12.5423 1.2651 H 1 UNK 0.0560
134 H41 8.0194 -13.4639 -0.6777 H 1 UNK 0.0288
135 H42 6.6263 -14.4897 -0.9265 H 1 UNK 0.0288
136 H43 13.8587 -9.1532 2.8250 H 1 UNK 0.0620
137 H44 10.4000 -4.0545 -0.6984 H 1 UNK 0.0618
138 H45 14.3795 -4.9966 0.3585 H 1 UNK 0.0621
139 H46 6.9175 -15.5773 1.0623 H 1 UNK 0.0297
140 H47 7.4104 -14.1295 1.8967 H 1 UNK 0.0297
141 H48 15.9305 -7.8959 2.9850 H 1 UNK 0.0618
142 H49 16.1956 -5.8239 1.7463 H 1 UNK 0.0618
143 H50 11.0044 -2.5816 1.7281 H 1 UNK 0.0580
144 H51 11.7072 -4.1789 1.8006 H 1 UNK 0.0580
145 H52 9.1693 -16.0547 1.3729 H 1 UNK 0.0693
146 H53 9.2480 -15.2536 -0.1759 H 1 UNK 0.0693
147 H54 9.9221 8.5976 -1.8070 H 1 UNK 0.0597
148 H55 9.9430 4.8739 0.8770 H 1 UNK 0.0597
149 H56 7.0285 -1.4202 -0.2660 H 1 UNK 0.0598
150 H57 12.0237 9.4352 -1.1214 H 1 UNK 0.0288
151 H58 11.9537 8.2834 0.1745 H 1 UNK 0.0288
152 H59 10.9504 3.1681 -1.0819 H 1 UNK 0.0313
153 H60 12.0216 3.9822 0.0011 H 1 UNK 0.0313
154 H61 12.1850 7.0214 -1.3789 H 1 UNK 0.0490
155 H62 11.0136 6.8906 -2.5971 H 1 UNK 0.0490
156 H63 12.8895 4.8766 -1.9991 H 1 UNK 0.0610
157 H64 11.9074 11.0861 0.4453 H 1 UNK 0.0281
158 H65 11.5609 9.9494 1.7093 H 1 UNK 0.0281
159 H66 9.3716 10.6644 1.6798 H 1 UNK 0.0465
160 H67 9.6607 11.7101 0.3718 H 1 UNK 0.0465
161 H68 7.1254 0.1346 1.8591 H 1 UNK 0.0341
162 H69 8.6224 -0.7072 2.1761 H 1 UNK 0.0341
163 H70 7.4440 11.0662 1.1418 H 1 UNK 0.0595
164 H71 6.2408 12.4168 -1.0780 H 1 UNK 0.0289
165 H72 7.8684 11.9565 -1.5112 H 1 UNK 0.0289
166 H73 7.4713 2.4120 -2.1950 H 1 UNK 0.0558
167 H74 6.4862 3.1861 -0.9783 H 1 UNK 0.0558
168 H75 8.7068 12.9998 0.5736 H 1 UNK 0.0298
169 H76 7.0791 13.4804 0.9811 H 1 UNK 0.0298
170 H77 4.9532 -1.5716 1.3646 H 1 UNK 0.0626
171 H78 8.6811 14.3881 -1.4164 H 1 UNK 0.0693
172 H79 6.9899 14.7588 -1.1852 H 1 UNK 0.0693
173 H80 3.4585 9.7401 1.5568 H 1 UNK 0.0948
174 H81 4.1291 -3.7102 2.5216 H 1 UNK 0.0623
175 H82 5.9759 -4.8389 3.8672 H 1 UNK 0.0693
176 H83 3.3475 10.3401 -0.8856 H 1 UNK 0.0326
177 H84 2.6243 11.8628 -0.4266 H 1 UNK 0.0326
178 H85 0.7709 10.6587 0.6657 H 1 UNK 0.0299
179 H86 1.4976 9.1323 0.2229 H 1 UNK 0.0299
180 H87 0.5984 11.2435 -1.7464 H 1 UNK 0.0693
181 H88 1.2504 9.6768 -2.1548 H 1 UNK 0.0693
@<TRIPOS>BOND
1 80 1 ar
2 1 87 ar
3 42 2 2
4 43 3 2
5 50 4 2
6 55 5 ar
7 55 6 ar
8 59 7 1
9 61 8 2
10 70 10 2
11 73 11 2
12 74 12 2
13 77 13 2
14 83 14 2
15 15 35 1
16 15 37 1
17 42 15 am
18 16 44 1
19 16 46 1
20 50 16 am
21 43 17 am
22 61 18 am
23 19 63 1
24 19 67 1
25 70 19 am
26 20 62 1
27 20 71 1
28 73 20 am
29 60 21 1
30 21 76 2
31 77 22 am
32 74 23 am
33 23 79 1
34 24 75 1
35 83 24 am
36 76 25 1
37 76 26 1
38 84 27 1
39 27 91 2
40 90 29 1
41 29 92 2
42 91 30 1
43 91 31 1
44 92 32 1
45 92 33 1
46 35 34 1
47 36 34 1
48 34 38 1
49 35 39 1
50 37 36 1
51 37 43 1
52 38 40 1
53 39 41 1
54 41 40 1
55 44 42 1
56 44 45 1
57 45 47 1
58 46 49 1
59 49 47 ar
60 47 52 ar
61 17 48 1
62 48 51 1
63 48 55 1
64 49 54 ar
65 51 56 1
66 52 57 ar
67 18 53 1
68 53 50 1
69 53 59 1
70 54 58 ar
71 56 60 1
72 58 57 ar
73 62 65 1
74 62 70 1
75 63 66 1
76 63 74 1
77 22 64 1
78 64 61 1
79 64 72 1
80 69 65 1
81 68 66 1
82 67 68 1
83 68 9 1
84 71 69 1
85 72 80 1
86 75 73 1
87 75 78 1
88 79 77 1
89 78 81 1
90 80 82 ar
91 81 84 1
92 82 86 ar
93 85 28 1
94 85 83 1
95 88 85 1
96 86 87 ar
97 89 88 1
98 89 90 1
99 7 93 1
100 9 94 1
101 17 95 1
102 18 96 1
103 22 97 1
104 23 98 1
105 24 99 1
106 25 100 1
107 25 101 1
108 26 102 1
109 26 103 1
110 28 104 1
111 28 105 1
112 28 106 1
113 30 107 1
114 30 108 1
115 31 109 1
116 31 110 1
117 32 111 1
118 32 112 1
119 33 113 1
120 33 114 1
121 34 115 1
122 35 116 1
123 36 117 1
124 36 118 1
125 37 119 1
126 38 120 1
127 38 121 1
128 39 122 1
129 39 123 1
130 40 124 1
131 40 125 1
132 41 126 1
133 41 127 1
134 44 128 1
135 45 129 1
136 45 130 1
137 46 131 1
138 46 132 1
139 48 133 1
140 51 134 1
141 51 135 1
142 52 136 1
143 53 137 1
144 54 138 1
145 56 139 1
146 56 140 1
147 57 141 1
148 58 142 1
149 59 143 1
150 59 144 1
151 60 145 1
152 60 146 1
153 62 147 1
154 63 148 1
155 64 149 1
156 65 150 1
157 65 151 1
158 66 152 1
159 66 153 1
160 67 154 1
161 67 155 1
162 68 156 1
163 69 157 1
164 69 158 1
165 71 159 1
166 71 160 1
167 72 161 1
168 72 162 1
169 75 163 1
170 78 164 1
171 78 165 1
172 79 166 1
173 79 167 1
174 81 168 1
175 81 169 1
176 82 170 1
177 84 171 1
178 84 172 1
179 85 173 1
180 86 174 1
181 87 175 1
182 88 176 1
183 88 177 1
184 89 178 1
185 89 179 1
186 90 180 1
187 90 181 1
@<TRIPOS>MOLECULE
FDBD01382
26 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -1.3962 2.2795 -0.8993 F 1 UNK -0.2049
2 F1 -2.1272 -2.3436 -0.1035 F 1 UNK -0.2049
3 O 4.0480 1.7135 0.2923 O.2 1 UNK -0.2685
4 N 0.6577 -0.4713 -0.8313 N.ar 1 UNK -0.0917
5 N1 1.0677 -1.6379 -0.3418 N.ar 1 UNK -0.0755
6 N2 2.2668 -1.4200 0.1869 N.ar 1 UNK -0.1107
7 N3 4.7326 -0.3161 1.1113 N.am 1 UNK -0.3239
8 C -0.6492 -0.3780 -1.4900 C.3 1 UNK 0.2061
9 C1 -1.7354 -0.0403 -0.5249 C.ar 1 UNK 0.0896
10 C2 1.5418 0.5263 -0.6497 C.ar 1 UNK 0.2301
11 C3 -2.0572 1.2939 -0.2760 C.ar 1 UNK 0.1354
12 C4 -2.4294 -1.0587 0.1287 C.ar 1 UNK 0.1354
13 C5 2.5717 -0.0994 0.0069 C.ar 1 UNK 0.2154
14 C6 -3.0729 1.6099 0.6264 C.ar 1 UNK -0.0258
15 C7 -3.4450 -0.7426 1.0312 C.ar 1 UNK -0.0258
16 C8 -3.7668 0.5917 1.2799 C.ar 1 UNK -0.0563
17 C9 3.7930 0.4931 0.4531 C.2 1 UNK 0.2677
18 H 0.5798 -2.4927 -0.3664 H 1 UNK 0.2617
19 H1 5.5807 0.0715 1.4271 H 1 UNK 0.1453
20 H2 4.5434 -1.2712 1.2571 H 1 UNK 0.1453
21 H3 -0.8736 -1.3185 -1.9482 H 1 UNK 0.1111
22 H4 -0.5982 0.4037 -2.2189 H 1 UNK 0.1111
23 H5 1.4647 1.5155 -0.9334 H 1 UNK 0.1426
24 H6 -3.3109 2.5971 0.8105 H 1 UNK 0.0646
25 H7 -3.9583 -1.4960 1.5149 H 1 UNK 0.0646
26 H8 -4.5183 0.8255 1.9474 H 1 UNK 0.0619
@<TRIPOS>BOND
1 1 11 1
2 2 12 1
3 3 17 2
4 4 5 ar
5 4 8 1
6 4 10 ar
7 5 6 ar
8 6 13 ar
9 7 17 am
10 8 9 1
11 9 11 ar
12 9 12 ar
13 10 13 ar
14 11 14 ar
15 12 15 ar
16 13 17 1
17 14 16 ar
18 15 16 ar
19 5 18 1
20 7 19 1
21 7 20 1
22 8 21 1
23 8 22 1
24 10 23 1
25 14 24 1
26 15 25 1
27 16 26 1
@<TRIPOS>MOLECULE
FDBD01383
47 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.5567 -3.0584 1.2702 O.2 1 UNK -0.1758
2 O1 3.6297 -2.7876 -0.7455 O.2 1 UNK -0.2142
3 N 1.2031 1.1352 -0.0999 N.pl3 1 UNK -0.2191
4 N1 0.2736 -0.9882 0.6128 N.am 1 UNK -0.0950
5 N2 2.9351 4.0398 1.4874 N.4 1 UNK 0.2234
6 N3 1.5397 -2.9819 0.2857 N.am 1 UNK -0.0630
7 N4 -3.7616 1.4338 2.5742 N.1 1 UNK -0.1909
8 C 2.5973 3.0789 0.4389 C.3 1 UNK 0.0125
9 C1 1.5883 2.0547 0.9742 C.3 1 UNK 0.1226
10 C2 2.0390 3.8001 -0.7956 C.3 1 UNK -0.0029
11 C3 1.6090 2.7894 -1.8591 C.3 1 UNK -0.0115
12 C4 0.6288 1.7665 -1.2887 C.3 1 UNK 0.0808
13 C5 1.2905 -0.2198 0.0349 C.2 1 UNK 0.2819
14 C6 2.4005 -0.8335 -0.4088 C.2 1 UNK 0.1378
15 C7 -0.9314 -0.3026 1.0867 C.3 1 UNK 0.1210
16 C8 0.3488 -2.3880 0.7622 C.2 1 UNK 0.5804
17 C9 2.5927 -2.2915 -0.3103 C.2 1 UNK 0.4212
18 C10 -1.9798 -0.2049 0.0165 C.ar 1 UNK 0.0099
19 C11 1.6532 -4.4301 0.4247 C.3 1 UNK 0.1447
20 C12 -3.2040 0.4109 0.2585 C.ar 1 UNK 0.0585
21 C13 -1.6987 -0.7485 -1.2337 C.ar 1 UNK -0.0538
22 C14 -4.1558 0.4840 -0.7585 C.ar 1 UNK -0.0440
23 C15 -2.6504 -0.6752 -2.2509 C.ar 1 UNK -0.0613
24 C16 -3.8789 -0.0590 -2.0132 C.ar 1 UNK -0.0605
25 C17 -3.5120 0.9757 1.5370 C.1 1 UNK 0.0996
26 H 3.3038 3.5427 2.2982 H 1 UNK 0.1998
27 H1 2.0983 4.5568 1.7572 H 1 UNK 0.1998
28 H2 3.6389 4.6904 1.1384 H 1 UNK 0.1998
29 H3 3.4865 2.5618 0.1442 H 1 UNK 0.0887
30 H4 2.0336 1.5010 1.7742 H 1 UNK 0.0783
31 H5 0.7194 2.5662 1.3323 H 1 UNK 0.0783
32 H6 2.7954 4.4384 -1.2022 H 1 UNK 0.0322
33 H7 1.1868 4.3770 -0.5027 H 1 UNK 0.0322
34 H8 2.4749 2.2770 -2.2232 H 1 UNK 0.0303
35 H9 1.1216 3.3191 -2.6508 H 1 UNK 0.0303
36 H10 -0.2833 2.2589 -1.0233 H 1 UNK 0.0726
37 H11 0.4336 1.0164 -2.0263 H 1 UNK 0.0726
38 H12 3.1469 -0.2622 -0.8348 H 1 UNK 0.0800
39 H13 -0.6659 0.6850 1.4015 H 1 UNK 0.0785
40 H14 -1.3380 -0.8706 1.8972 H 1 UNK 0.0785
41 H15 0.7728 -4.8131 0.8971 H 1 UNK 0.0990
42 H16 2.5094 -4.6651 1.0219 H 1 UNK 0.0990
43 H17 1.7606 -4.8740 -0.5430 H 1 UNK 0.0990
44 H18 -0.7892 -1.2042 -1.4075 H 1 UNK 0.0622
45 H19 -5.0648 0.9398 -0.5827 H 1 UNK 0.0630
46 H20 -2.4456 -1.0768 -3.1792 H 1 UNK 0.0618
47 H21 -4.5831 -0.0048 -2.7657 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 16 2
2 2 17 2
3 3 9 1
4 3 12 1
5 3 13 1
6 4 13 1
7 4 15 1
8 4 16 am
9 5 8 1
10 6 16 am
11 6 17 am
12 6 19 1
13 7 25 3
14 8 9 1
15 8 10 1
16 10 11 1
17 11 12 1
18 13 14 2
19 14 17 1
20 15 18 1
21 18 20 ar
22 18 21 ar
23 20 22 ar
24 20 25 1
25 21 23 ar
26 22 24 ar
27 23 24 ar
28 5 26 1
29 5 27 1
30 5 28 1
31 8 29 1
32 9 30 1
33 9 31 1
34 10 32 1
35 10 33 1
36 11 34 1
37 11 35 1
38 12 36 1
39 12 37 1
40 14 38 1
41 15 39 1
42 15 40 1
43 19 41 1
44 19 42 1
45 19 43 1
46 21 44 1
47 22 45 1
48 23 46 1
49 24 47 1
@<TRIPOS>MOLECULE
FDBD01384
40 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.6742 -1.9404 -1.8659 O.3 1 UNK -0.5068
2 N 3.2109 -0.9323 0.0746 N.4 1 UNK 0.2311
3 C 0.1258 1.4549 0.2583 C.3 1 UNK -0.0086
4 C1 1.4955 0.8831 -0.2476 C.3 1 UNK 0.0032
5 C2 2.0447 -0.2624 0.6407 C.3 1 UNK -0.0292
6 C3 -0.3726 2.6455 -0.6010 C.3 1 UNK -0.0486
7 C4 -0.9374 0.3640 0.3406 C.ar 1 UNK -0.0404
8 C5 2.5630 1.9787 -0.4017 C.3 1 UNK -0.0570
9 C6 -1.6252 3.3188 -0.0474 C.3 1 UNK -0.0647
10 C7 -1.3122 -0.2856 -0.8154 C.ar 1 UNK -0.0167
11 C8 -1.4870 0.0654 1.5685 C.ar 1 UNK -0.0581
12 C9 2.9049 -1.4613 -1.2553 C.3 1 UNK -0.0433
13 C10 3.6655 -2.0076 0.9573 C.3 1 UNK -0.0433
14 C11 -2.2845 -1.2829 -0.7398 C.ar 1 UNK 0.1171
15 C12 -2.4593 -0.9318 1.6442 C.ar 1 UNK -0.0580
16 C13 -2.8580 -1.6060 0.4899 C.ar 1 UNK -0.0202
17 H -2.2890 -1.7235 -2.6921 H 1 UNK 0.2921
18 H1 3.9613 -0.2471 -0.0140 H 1 UNK 0.2028
19 H2 0.2996 1.8291 1.2455 H 1 UNK 0.0353
20 H3 1.2830 0.4727 -1.2126 H 1 UNK 0.0356
21 H4 2.3179 0.1474 1.5906 H 1 UNK 0.0817
22 H5 1.2699 -0.9959 0.7217 H 1 UNK 0.0817
23 H6 -0.5896 2.2848 -1.5847 H 1 UNK 0.0269
24 H7 0.4050 3.3805 -0.5983 H 1 UNK 0.0269
25 H8 2.7849 2.3979 0.5574 H 1 UNK 0.0234
26 H9 2.1952 2.7464 -1.0500 H 1 UNK 0.0234
27 H10 3.4518 1.5544 -0.8198 H 1 UNK 0.0234
28 H11 -2.4313 2.6153 -0.0326 H 1 UNK 0.0230
29 H12 -1.8879 4.1493 -0.6688 H 1 UNK 0.0230
30 H13 -1.4346 3.6639 0.9473 H 1 UNK 0.0230
31 H14 -0.8816 -0.0389 -1.7202 H 1 UNK 0.0657
32 H15 -1.1848 0.5702 2.4163 H 1 UNK 0.0620
33 H16 2.1183 -2.1827 -1.1799 H 1 UNK 0.0777
34 H17 3.7777 -1.9266 -1.6636 H 1 UNK 0.0777
35 H18 2.5950 -0.6613 -1.8947 H 1 UNK 0.0777
36 H19 2.8888 -2.7362 1.0612 H 1 UNK 0.0777
37 H20 3.9056 -1.6028 1.9182 H 1 UNK 0.0777
38 H21 4.5345 -2.4700 0.5378 H 1 UNK 0.0777
39 H22 -2.8837 -1.1708 2.5540 H 1 UNK 0.0619
40 H23 -3.5773 -2.3439 0.5458 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 14 1
2 2 5 1
3 2 12 1
4 2 13 1
5 3 4 1
6 3 6 1
7 3 7 1
8 4 5 1
9 4 8 1
10 6 9 1
11 7 10 ar
12 7 11 ar
13 10 14 ar
14 11 15 ar
15 14 16 ar
16 15 16 ar
17 1 17 1
18 2 18 1
19 3 19 1
20 4 20 1
21 5 21 1
22 5 22 1
23 6 23 1
24 6 24 1
25 8 25 1
26 8 26 1
27 8 27 1
28 9 28 1
29 9 29 1
30 9 30 1
31 10 31 1
32 11 32 1
33 12 33 1
34 12 34 1
35 12 35 1
36 13 36 1
37 13 37 1
38 13 38 1
39 15 39 1
40 16 40 1
@<TRIPOS>MOLECULE
FDBD01385
68 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -1.3508 0.9461 -2.5613 F 1 UNK -0.1671
2 F1 -0.1286 -0.1944 -3.9626 F 1 UNK -0.1671
3 F2 0.6216 0.2385 -1.9563 F 1 UNK -0.1671
4 O 6.4885 -3.6093 -0.1542 O.3 1 UNK -0.3950
5 O1 0.5987 -1.7081 1.3588 O.2 1 UNK -0.2704
6 O2 -3.0895 -0.1873 1.2476 O.3 1 UNK -0.4830
7 O3 -1.4746 -1.1825 -0.7900 O.3 1 UNK -0.4794
8 N 3.5095 0.1798 0.2675 N.pl3 1 UNK -0.3287
9 N1 -2.5501 2.2989 0.0151 N.4 1 UNK 0.2316
10 N2 1.6052 -0.8840 3.2473 N.am 1 UNK -0.3253
11 C 2.3682 0.9161 0.5523 C.ar 1 UNK 0.0452
12 C1 4.2298 0.8974 -0.7821 C.3 1 UNK 0.0162
13 C2 2.4228 2.1908 -0.0259 C.ar 1 UNK -0.0239
14 C3 3.7189 2.3522 -0.7526 C.3 1 UNK -0.0101
15 C4 3.6165 -1.2461 0.4444 C.3 1 UNK 0.0143
16 C5 0.2939 2.7445 0.8897 C.ar 1 UNK -0.0410
17 C6 1.2645 0.5505 1.3078 C.ar 1 UNK 0.0580
18 C7 1.4053 3.1161 0.1345 C.ar 1 UNK -0.0533
19 C8 -0.8272 3.7097 1.0839 C.3 1 UNK 0.0153
20 C9 0.2238 1.4705 1.4722 C.ar 1 UNK -0.0445
21 C10 -1.9300 3.6271 0.0025 C.3 1 UNK -0.0214
22 C11 5.0033 -1.7412 0.0510 C.3 1 UNK -0.0139
23 C12 1.1206 -0.7472 1.9502 C.2 1 UNK 0.2433
24 C13 -1.3859 3.8907 -1.4017 C.3 1 UNK -0.0213
25 C14 5.1656 -3.2474 0.2190 C.3 1 UNK 0.0456
26 C15 -3.4659 2.1722 1.1365 C.3 1 UNK 0.0016
27 C16 -4.1115 0.7957 1.1494 C.3 1 UNK 0.1293
28 C17 -3.3499 -1.4081 0.6818 C.ar 1 UNK 0.1622
29 C18 -2.5391 -1.9034 -0.3396 C.ar 1 UNK 0.1623
30 C19 -4.4368 -2.1562 1.1342 C.ar 1 UNK -0.0163
31 C20 -2.8152 -3.1468 -0.9082 C.ar 1 UNK -0.0163
32 C21 -4.7128 -3.3996 0.5655 C.ar 1 UNK -0.0581
33 C22 -3.9022 -3.8949 -0.4557 C.ar 1 UNK -0.0581
34 C23 -1.1052 -1.3570 -2.1565 C.3 1 UNK 0.1843
35 C24 -0.4816 -0.0830 -2.6645 C.3 1 UNK 0.4236
36 H 6.6030 -4.5670 -0.0510 H 1 UNK 0.2094
37 H1 -1.8215 1.5896 0.0956 H 1 UNK 0.2017
38 H2 -3.0723 2.1717 -0.8518 H 1 UNK 0.2017
39 H3 1.5255 -1.7471 3.7141 H 1 UNK 0.1453
40 H4 2.0277 -0.1176 3.6983 H 1 UNK 0.1453
41 H5 4.0296 0.4552 -1.7357 H 1 UNK 0.0467
42 H6 5.2869 0.8566 -0.6214 H 1 UNK 0.0467
43 H7 3.5694 2.7353 -1.7404 H 1 UNK 0.0329
44 H8 4.3944 3.0454 -0.2965 H 1 UNK 0.0329
45 H9 2.8849 -1.7308 -0.1678 H 1 UNK 0.0464
46 H10 3.4520 -1.4755 1.4765 H 1 UNK 0.0464
47 H11 1.4678 4.0535 -0.2925 H 1 UNK 0.0624
48 H12 -0.4224 4.7002 1.0753 H 1 UNK 0.0368
49 H13 -1.2906 3.4591 2.0152 H 1 UNK 0.0368
50 H14 -0.6051 1.2089 2.0285 H 1 UNK 0.0628
51 H15 -2.6488 4.3842 0.2370 H 1 UNK 0.0851
52 H16 5.7283 -1.2492 0.6651 H 1 UNK 0.0302
53 H17 5.1418 -1.5172 -0.9861 H 1 UNK 0.0302
54 H18 -0.6647 3.1408 -1.6513 H 1 UNK 0.0284
55 H19 -0.9223 4.8547 -1.4294 H 1 UNK 0.0284
56 H20 -2.1899 3.8611 -2.1071 H 1 UNK 0.0284
57 H21 4.9937 -3.5160 1.2404 H 1 UNK 0.0557
58 H22 4.4596 -3.7607 -0.3999 H 1 UNK 0.0557
59 H23 -4.2291 2.9175 1.0528 H 1 UNK 0.0848
60 H24 -2.9172 2.3037 2.0456 H 1 UNK 0.0848
61 H25 -4.7702 0.7150 1.9887 H 1 UNK 0.0751
62 H26 -4.6731 0.6485 0.2506 H 1 UNK 0.0751
63 H27 -5.0368 -1.7897 1.8897 H 1 UNK 0.0655
64 H28 -2.2153 -3.5133 -1.6637 H 1 UNK 0.0655
65 H29 -5.5169 -3.9531 0.9004 H 1 UNK 0.0619
66 H30 -4.1066 -4.8148 -0.8765 H 1 UNK 0.0619
67 H31 -1.9747 -1.5865 -2.7363 H 1 UNK 0.0788
68 H32 -0.4037 -2.1606 -2.2408 H 1 UNK 0.0788
@<TRIPOS>BOND
1 1 35 1
2 2 35 1
3 3 35 1
4 4 25 1
5 5 23 2
6 6 27 1
7 6 28 1
8 7 29 1
9 7 34 1
10 8 11 1
11 8 12 1
12 8 15 1
13 9 21 1
14 9 26 1
15 10 23 am
16 11 13 ar
17 11 17 ar
18 12 14 1
19 13 14 1
20 13 18 ar
21 15 22 1
22 16 18 ar
23 16 19 1
24 16 20 ar
25 17 20 ar
26 17 23 1
27 19 21 1
28 21 24 1
29 22 25 1
30 26 27 1
31 28 29 ar
32 28 30 ar
33 29 31 ar
34 30 32 ar
35 31 33 ar
36 32 33 ar
37 34 35 1
38 4 36 1
39 9 37 1
40 9 38 1
41 10 39 1
42 10 40 1
43 12 41 1
44 12 42 1
45 14 43 1
46 14 44 1
47 15 45 1
48 15 46 1
49 18 47 1
50 19 48 1
51 19 49 1
52 20 50 1
53 21 51 1
54 22 52 1
55 22 53 1
56 24 54 1
57 24 55 1
58 24 56 1
59 25 57 1
60 25 58 1
61 26 59 1
62 26 60 1
63 27 61 1
64 27 62 1
65 30 63 1
66 31 64 1
67 32 65 1
68 33 66 1
69 34 67 1
70 34 68 1
@<TRIPOS>MOLECULE
FDBD01386
47 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 3.5934 -2.1132 -0.1375 S.2 1 UNK -0.0556
2 F -3.5384 -0.1769 2.2462 F 1 UNK -0.2050
3 O -1.8688 1.6121 -1.9646 O.2 1 UNK -0.2907
4 O1 5.5193 -0.3726 -0.6407 O.3 1 UNK -0.4187
5 O2 5.6697 0.9740 1.2444 O.2 1 UNK -0.2507
6 N -0.4830 -0.2968 -0.1199 N.4 1 UNK 0.2496
7 C -1.7570 2.9551 -0.0348 C.3 1 UNK 0.0235
8 C1 -2.8521 3.9279 -0.3028 C.3 1 UNK -0.0426
9 C2 -2.7776 3.2182 1.0173 C.3 1 UNK -0.0426
10 C3 -1.7896 1.6383 -0.7419 C.2 1 UNK 0.1882
11 C4 -1.7372 0.4072 0.1481 C.3 1 UNK 0.0676
12 C5 -0.3698 -1.4980 0.7338 C.3 1 UNK -0.0260
13 C6 0.6636 0.6193 0.0728 C.3 1 UNK -0.0040
14 C7 -2.9492 -0.4811 -0.0332 C.ar 1 UNK 0.0427
15 C8 0.8331 -2.3671 0.3157 C.3 1 UNK 0.0195
16 C9 1.9531 -0.1296 -0.0820 C.ar 1 UNK 0.0111
17 C10 2.0215 -1.5008 0.0579 C.ar 1 UNK 0.0065
18 C11 3.2400 0.4258 -0.3501 C.ar 1 UNK -0.0033
19 C12 -3.7840 -0.7185 1.0451 C.ar 1 UNK 0.1323
20 C13 -3.1953 -1.0375 -1.2764 C.ar 1 UNK -0.0500
21 C14 4.2211 -0.5416 -0.4082 C.ar 1 UNK 0.1699
22 C15 -4.9000 -1.5379 0.8745 C.ar 1 UNK -0.0260
23 C16 -4.3112 -1.8569 -1.4468 C.ar 1 UNK -0.0611
24 C17 -5.1635 -2.1072 -0.3713 C.ar 1 UNK -0.0590
25 C18 6.1562 0.4244 0.2636 C.2 1 UNK 0.3097
26 C19 7.6056 0.5336 -0.1091 C.3 1 UNK 0.0337
27 H -0.4764 -0.6099 -1.0906 H 1 UNK 0.2048
28 H1 -0.6884 2.9928 -0.0745 H 1 UNK 0.0379
29 H2 -3.6269 3.6838 -0.9992 H 1 UNK 0.0272
30 H3 -2.8982 4.9513 -0.6117 H 1 UNK 0.0272
31 H4 -2.5089 3.7579 1.9013 H 1 UNK 0.0272
32 H5 -3.4477 2.6132 1.5916 H 1 UNK 0.0272
33 H6 -1.7627 0.7057 1.1753 H 1 UNK 0.0988
34 H7 -1.2659 -2.0758 0.6441 H 1 UNK 0.0818
35 H8 -0.2245 -1.1823 1.7458 H 1 UNK 0.0818
36 H9 0.6164 1.0438 1.0539 H 1 UNK 0.0868
37 H10 0.6190 1.3955 -0.6623 H 1 UNK 0.0868
38 H11 0.5880 -2.9071 -0.5749 H 1 UNK 0.0370
39 H12 1.0622 -3.0536 1.1038 H 1 UNK 0.0370
40 H13 3.4159 1.4337 -0.4848 H 1 UNK 0.0665
41 H14 -2.5607 -0.8484 -2.0679 H 1 UNK 0.0623
42 H15 -5.5307 -1.7229 1.6701 H 1 UNK 0.0646
43 H16 -4.5062 -2.2780 -2.3686 H 1 UNK 0.0618
44 H17 -5.9890 -2.7136 -0.4973 H 1 UNK 0.0618
45 H18 7.7883 -0.0306 -0.9997 H 1 UNK 0.0342
46 H19 8.2085 0.1489 0.6868 H 1 UNK 0.0342
47 H20 7.8535 1.5603 -0.2802 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 17 ar
2 1 21 ar
3 2 19 1
4 3 10 2
5 4 21 1
6 4 25 1
7 5 25 2
8 6 11 1
9 6 12 1
10 6 13 1
11 7 8 1
12 7 9 1
13 7 10 1
14 8 9 1
15 10 11 1
16 11 14 1
17 12 15 1
18 13 16 1
19 14 19 ar
20 14 20 ar
21 15 17 1
22 16 17 ar
23 16 18 ar
24 18 21 ar
25 19 22 ar
26 20 23 ar
27 22 24 ar
28 23 24 ar
29 25 26 1
30 6 27 1
31 7 28 1
32 8 29 1
33 8 30 1
34 9 31 1
35 9 32 1
36 11 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 15 38 1
42 15 39 1
43 18 40 1
44 20 41 1
45 22 42 1
46 23 43 1
47 24 44 1
48 26 45 1
49 26 46 1
50 26 47 1
@<TRIPOS>MOLECULE
FDBD01387
54 57 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 14.1586 9.2498 -0.6510 C.ar 1 UNK -0.0606
2 C1 13.0048 8.4673 -0.5605 C.ar 1 UNK -0.0539
3 C2 13.0842 7.1310 -0.1573 C.ar 1 UNK -0.0137
4 C3 14.3333 6.5882 0.1577 C.ar 1 UNK -0.0451
5 C4 15.4929 7.3629 0.0676 C.ar 1 UNK -0.0021
6 C5 15.4028 8.6973 -0.3378 C.ar 1 UNK -0.0529
7 C6 11.8471 6.3153 -0.0664 C.ar 1 UNK 0.0255
8 C7 10.6182 6.9729 0.0441 C.ar 1 UNK -0.0504
9 C8 9.4282 6.2494 0.1484 C.ar 1 UNK -0.0592
10 C9 9.4635 4.8536 0.1420 C.ar 1 UNK -0.0355
11 C10 10.6860 4.1873 0.0214 C.ar 1 UNK 0.0902
12 C11 11.8744 4.9151 -0.0887 C.ar 1 UNK 0.1469
13 O 13.0809 4.2360 -0.2235 O.3 1 UNK -0.5043
14 N 10.7269 2.8372 0.0100 N.pl3 1 UNK -0.2335
15 N1 9.6087 2.0864 0.1101 N.2 1 UNK -0.1754
16 C12 9.6816 0.8180 0.1078 C.2 1 UNK 0.1678
17 C13 8.5498 -0.1227 0.2093 C.2 1 UNK 0.0888
18 N2 8.9996 -1.3115 0.1743 N.2 1 UNK -0.1749
19 N3 10.4305 -1.2716 0.0499 N.am 1 UNK -0.1551
20 C14 10.8912 -0.0124 0.0055 C.2 1 UNK 0.2921
21 C15 7.0979 0.2359 0.3342 C.3 1 UNK -0.0185
22 O1 12.0410 0.3830 -0.0958 O.2 1 UNK -0.2661
23 C16 11.1586 -2.4871 -0.0086 C.ar 1 UNK 0.0606
24 C17 12.5510 -2.4694 -0.1280 C.ar 1 UNK -0.0352
25 C18 10.4855 -3.7103 0.0530 C.ar 1 UNK -0.0381
26 C19 11.2015 -4.9085 -0.0045 C.ar 1 UNK -0.0568
27 C20 12.5935 -4.8885 -0.1236 C.ar 1 UNK -0.0474
28 C21 13.2696 -3.6662 -0.1854 C.ar 1 UNK -0.0457
29 C22 14.7891 -3.6219 -0.3153 C.3 1 UNK -0.0394
30 C23 13.3597 -6.2064 -0.1849 C.3 1 UNK -0.0395
31 C24 16.8361 6.7589 0.4070 C.2 1 UNK 0.0717
32 O2 17.8671 7.4788 0.3189 O.co2 1 UNK -0.5446
33 O3 16.8861 5.5522 0.7684 O.co2 1 UNK -0.5446
34 H 14.0918 10.2355 -0.9491 H 1 UNK 0.0618
35 H1 12.0873 8.8786 -0.7929 H 1 UNK 0.0624
36 H2 14.3999 5.6038 0.4603 H 1 UNK 0.0630
37 H3 16.2555 9.2746 -0.4058 H 1 UNK 0.0624
38 H4 10.5902 8.0045 0.0486 H 1 UNK 0.0625
39 H5 8.5264 6.7445 0.2299 H 1 UNK 0.0618
40 H6 8.5876 4.3144 0.2263 H 1 UNK 0.0638
41 H7 13.0922 3.2992 -0.2377 H 1 UNK 0.2922
42 H8 11.5983 2.3868 -0.0738 H 1 UNK 0.1745
43 H9 6.9927 1.3007 0.3397 H 1 UNK 0.0294
44 H10 6.7085 -0.1657 1.2463 H 1 UNK 0.0294
45 H11 6.5573 -0.1716 -0.4944 H 1 UNK 0.0294
46 H12 13.0509 -1.5677 -0.1740 H 1 UNK 0.0639
47 H13 9.4574 -3.7285 0.1411 H 1 UNK 0.0637
48 H14 10.7014 -5.8101 0.0411 H 1 UNK 0.0621
49 H15 15.1148 -2.6032 -0.3465 H 1 UNK 0.0278
50 H16 15.0847 -4.1186 -1.2157 H 1 UNK 0.0278
51 H17 15.2334 -4.1128 0.5252 H 1 UNK 0.0278
52 H18 12.6707 -7.0227 -0.1233 H 1 UNK 0.0278
53 H19 14.0474 -6.2576 0.6333 H 1 UNK 0.0278
54 H20 13.8984 -6.2632 -1.1077 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
3 2 3 ar
4 3 4 ar
5 3 7 1
6 4 5 ar
7 5 6 ar
8 5 31 1
9 7 8 ar
10 8 9 ar
11 9 10 ar
12 10 11 ar
13 11 12 ar
14 11 14 1
15 12 7 ar
16 12 13 1
17 14 15 1
18 15 16 2
19 16 17 1
20 16 20 1
21 17 18 2
22 17 21 1
23 18 19 1
24 19 20 am
25 19 23 1
26 20 22 2
27 23 25 ar
28 23 24 ar
29 24 28 ar
30 25 26 ar
31 26 27 ar
32 27 28 ar
33 27 30 1
34 28 29 1
35 31 32 ar
36 31 33 ar
37 1 34 1
38 2 35 1
39 4 36 1
40 6 37 1
41 8 38 1
42 9 39 1
43 10 40 1
44 13 41 1
45 14 42 1
46 21 43 1
47 21 44 1
48 21 45 1
49 24 46 1
50 25 47 1
51 26 48 1
52 29 49 1
53 29 50 1
54 29 51 1
55 30 52 1
56 30 53 1
57 30 54 1
@<TRIPOS>MOLECULE
FDBD01388
51 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.3641 0.4060 1.3163 S.3 1 UNK -0.1184
2 S1 -6.8814 0.2838 0.2905 S.O2 1 UNK 0.0922
3 O 4.9614 1.9382 0.2883 O.2 1 UNK -0.2748
4 O1 5.7501 -1.0165 -1.6830 O.3 1 UNK -0.3912
5 O2 2.2584 2.9412 -1.2889 O.co2 1 UNK -0.5433
6 O3 0.9911 3.1980 0.5974 O.co2 1 UNK -0.5433
7 O4 -7.9319 -0.2274 1.1506 O.2 1 UNK -0.1415
8 O5 -6.2219 1.5381 0.5996 O.2 1 UNK -0.1415
9 N 3.1522 0.5743 -0.3670 N.am 1 UNK -0.2642
10 N1 -2.3765 -1.3095 -1.6699 N.4 1 UNK 0.2309
11 N2 -5.6848 -0.9433 0.0945 N.3 1 UNK -0.1748
12 N3 -7.4959 0.3689 -1.3098 N.3 1 UNK -0.1934
13 C 3.2190 -0.8739 -0.0835 C.3 1 UNK 0.0517
14 C1 4.6716 -0.5977 0.4180 C.3 1 UNK 0.0811
15 C2 1.9506 -1.1473 0.7522 C.3 1 UNK 0.0089
16 C3 4.3903 0.8872 0.1030 C.2 1 UNK 0.2275
17 C4 1.2127 0.1779 0.6735 C.2 1 UNK 0.0136
18 C5 1.9666 1.0987 0.0574 C.2 1 UNK 0.0687
19 C6 5.8894 -1.1621 -0.2689 C.3 1 UNK 0.0653
20 C7 2.2255 -1.6277 2.1677 C.3 1 UNK -0.0561
21 C8 -1.2845 -0.8103 0.3406 C.3 1 UNK 0.0546
22 C9 -2.7724 -0.8109 0.6486 C.3 1 UNK 0.0086
23 C10 -3.3836 -1.4421 -0.6049 C.3 1 UNK -0.0069
24 C11 -1.2713 -0.5026 -1.1457 C.3 1 UNK -0.0207
25 C12 6.0768 -2.6395 0.0603 C.3 1 UNK -0.0382
26 C13 1.6703 2.5122 -0.1505 C.2 1 UNK 0.0867
27 C14 -4.7176 -0.8137 -0.9864 C.3 1 UNK 0.0613
28 H 5.6304 -0.0790 -1.9013 H 1 UNK 0.2098
29 H1 -2.7883 -0.8481 -2.4810 H 1 UNK 0.2017
30 H2 -2.0404 -2.2285 -1.9579 H 1 UNK 0.2017
31 H3 -6.1791 -1.8238 -0.0495 H 1 UNK 0.1493
32 H4 -8.2333 1.0723 -1.3539 H 1 UNK 0.1453
33 H5 -7.8758 -0.5392 -1.5769 H 1 UNK 0.1453
34 H6 3.1621 -1.7557 -0.6869 H 1 UNK 0.0519
35 H7 4.9665 -0.9949 1.3668 H 1 UNK 0.0438
36 H8 1.3739 -1.9658 0.3750 H 1 UNK 0.0370
37 H9 6.7455 -0.6232 0.0797 H 1 UNK 0.0598
38 H10 2.8091 -0.8956 2.6858 H 1 UNK 0.0236
39 H11 2.7628 -2.5524 2.1325 H 1 UNK 0.0236
40 H12 1.2982 -1.7733 2.6813 H 1 UNK 0.0236
41 H13 -0.7981 -1.7300 0.5906 H 1 UNK 0.0470
42 H14 -3.1354 0.1851 0.7936 H 1 UNK 0.0333
43 H15 -3.0166 -1.3374 1.5475 H 1 UNK 0.0333
44 H16 -3.6173 -2.4716 -0.4303 H 1 UNK 0.0864
45 H17 -1.4404 0.5391 -1.3225 H 1 UNK 0.0825
46 H18 -0.3338 -0.7267 -1.6102 H 1 UNK 0.0825
47 H19 5.2271 -3.1919 -0.2829 H 1 UNK 0.0255
48 H20 6.1762 -2.7592 1.1189 H 1 UNK 0.0255
49 H21 6.9585 -3.0038 -0.4242 H 1 UNK 0.0255
50 H22 -4.5673 0.2242 -1.1986 H 1 UNK 0.0497
51 H23 -5.0993 -1.3215 -1.8475 H 1 UNK 0.0497
@<TRIPOS>BOND
1 1 17 1
2 1 21 1
3 2 7 2
4 2 8 2
5 2 11 1
6 2 12 1
7 3 16 2
8 4 19 1
9 5 26 ar
10 6 26 ar
11 9 13 1
12 9 16 am
13 9 18 1
14 10 23 1
15 10 24 1
16 11 27 1
17 13 14 1
18 13 15 1
19 14 16 1
20 14 19 1
21 15 17 1
22 15 20 1
23 17 18 2
24 18 26 1
25 19 25 1
26 21 22 1
27 21 24 1
28 22 23 1
29 23 27 1
30 4 28 1
31 10 29 1
32 10 30 1
33 11 31 1
34 12 32 1
35 12 33 1
36 13 34 1
37 14 35 1
38 15 36 1
39 19 37 1
40 20 38 1
41 20 39 1
42 20 40 1
43 21 41 1
44 22 42 1
45 22 43 1
46 23 44 1
47 24 45 1
48 24 46 1
49 25 47 1
50 25 48 1
51 25 49 1
52 27 50 1
53 27 51 1
@<TRIPOS>MOLECULE
FDBD01389
57 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 8.7067 0.7855 0.1753 Cl 1 UNK -0.0835
2 O 3.8929 -2.2668 -1.6396 O.3 1 UNK -0.3871
3 O1 2.3655 1.7396 -1.3953 O.2 1 UNK -0.2696
4 O2 -4.2221 -1.0666 -1.5082 O.2 1 UNK -0.2698
5 N 2.7895 0.0898 0.2281 N.am 1 UNK -0.2671
6 N1 -3.6206 0.5609 0.0786 N.am 1 UNK -0.2815
7 C 3.6335 -2.9198 0.6740 C.3 1 UNK -0.0212
8 C1 2.2425 -2.2989 0.7642 C.3 1 UNK -0.0341
9 C2 4.5455 -2.2770 -0.3687 C.3 1 UNK 0.0820
10 C3 2.2828 -0.8554 1.2392 C.3 1 UNK 0.0202
11 C4 5.0553 -0.8930 -0.0203 C.ar 1 UNK 0.0036
12 C5 4.2130 0.2232 0.1601 C.ar 1 UNK 0.0423
13 C6 1.9802 0.9391 -0.5438 C.2 1 UNK 0.2511
14 C7 6.4496 -0.6924 -0.0107 C.ar 1 UNK -0.0360
15 C8 4.7802 1.5026 0.3093 C.ar 1 UNK -0.0385
16 C9 0.5256 0.8547 -0.3656 C.ar 1 UNK 0.0402
17 C10 6.9984 0.5781 0.1606 C.ar 1 UNK 0.0414
18 C11 6.1631 1.6770 0.3127 C.ar 1 UNK -0.0416
19 C12 -0.1283 1.6457 0.5757 C.ar 1 UNK -0.0366
20 C13 -0.1950 -0.0342 -1.1594 C.ar 1 UNK -0.0476
21 C14 -1.5116 1.5473 0.7244 C.ar 1 UNK -0.0368
22 C15 -2.2368 0.6582 -0.0689 C.ar 1 UNK 0.0340
23 C16 -1.5785 -0.1325 -1.0108 C.ar 1 UNK -0.0397
24 C17 0.6240 2.6062 1.4381 C.3 1 UNK -0.0389
25 C18 -4.5072 -0.2666 -0.6236 C.2 1 UNK 0.2485
26 C19 -5.9403 -0.1215 -0.2569 C.ar 1 UNK 0.0399
27 C20 -6.4789 -0.8978 0.7484 C.ar 1 UNK -0.0383
28 C21 -6.6914 0.8057 -0.9515 C.ar 1 UNK -0.0494
29 C22 -7.8261 -0.7412 1.0738 C.ar 1 UNK -0.0581
30 C23 -5.6664 -1.9014 1.5005 C.3 1 UNK -0.0390
31 C24 -8.0388 0.9623 -0.6261 C.ar 1 UNK -0.0610
32 C25 -8.6062 0.1889 0.3866 C.ar 1 UNK -0.0615
33 H 3.5735 -3.1591 -1.8462 H 1 UNK 0.2102
34 H1 -4.0241 1.1457 0.7601 H 1 UNK 0.1551
35 H2 3.5224 -3.9553 0.4284 H 1 UNK 0.0294
36 H3 4.0994 -2.7639 1.6245 H 1 UNK 0.0294
37 H4 1.6547 -2.8707 1.4516 H 1 UNK 0.0281
38 H5 1.8165 -2.3080 -0.2173 H 1 UNK 0.0281
39 H6 5.4234 -2.8880 -0.3970 H 1 UNK 0.0644
40 H7 1.2900 -0.5611 1.5085 H 1 UNK 0.0469
41 H8 2.9597 -0.8186 2.0670 H 1 UNK 0.0469
42 H9 7.0777 -1.5021 -0.1329 H 1 UNK 0.0636
43 H10 4.1636 2.3230 0.4177 H 1 UNK 0.0637
44 H11 6.5652 2.6204 0.4280 H 1 UNK 0.0633
45 H12 0.2933 -0.6187 -1.8558 H 1 UNK 0.0626
46 H13 -1.9986 2.1323 1.4213 H 1 UNK 0.0639
47 H14 -2.1150 -0.7903 -1.5977 H 1 UNK 0.0636
48 H15 1.6660 2.5588 1.1997 H 1 UNK 0.0278
49 H16 0.4814 2.3490 2.4669 H 1 UNK 0.0278
50 H17 0.2633 3.5987 1.2653 H 1 UNK 0.0278
51 H18 -6.2630 1.3736 -1.6992 H 1 UNK 0.0625
52 H19 -8.2458 -1.3135 1.8230 H 1 UNK 0.0620
53 H20 -4.6622 -1.8964 1.1310 H 1 UNK 0.0278
54 H21 -6.0903 -2.8749 1.3681 H 1 UNK 0.0278
55 H22 -5.6649 -1.6515 2.5409 H 1 UNK 0.0278
56 H23 -8.6158 1.6504 -1.1346 H 1 UNK 0.0618
57 H24 -9.6030 0.3048 0.6274 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 17 1
2 2 9 1
3 3 13 2
4 4 25 2
5 5 10 1
6 5 12 1
7 5 13 am
8 6 22 1
9 6 25 am
10 7 8 1
11 7 9 1
12 8 10 1
13 9 11 1
14 11 12 ar
15 11 14 ar
16 12 15 ar
17 13 16 1
18 14 17 ar
19 15 18 ar
20 16 19 ar
21 16 20 ar
22 17 18 ar
23 19 21 ar
24 19 24 1
25 20 23 ar
26 21 22 ar
27 22 23 ar
28 25 26 1
29 26 27 ar
30 26 28 ar
31 27 29 ar
32 27 30 1
33 28 31 ar
34 29 32 ar
35 31 32 ar
36 2 33 1
37 6 34 1
38 7 35 1
39 7 36 1
40 8 37 1
41 8 38 1
42 9 39 1
43 10 40 1
44 10 41 1
45 14 42 1
46 15 43 1
47 18 44 1
48 20 45 1
49 21 46 1
50 23 47 1
51 24 48 1
52 24 49 1
53 24 50 1
54 28 51 1
55 29 52 1
56 30 53 1
57 30 54 1
58 30 55 1
59 31 56 1
60 32 57 1
@<TRIPOS>MOLECULE
FDBD01390
48 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.5731 0.8784 1.0954 O.3 1 UNK -0.3094
2 O1 -2.0892 2.7308 -1.0634 O.3 1 UNK -0.3803
3 O2 -4.6906 2.5809 -1.8647 O.3 1 UNK -0.3862
4 O3 -6.1246 1.4757 2.1483 O.3 1 UNK -0.3924
5 O4 4.5976 2.9456 -0.2911 O.2 1 UNK -0.2699
6 N -2.0420 -0.6672 0.1459 N.ar 1 UNK -0.1332
7 N1 -2.3085 -2.8761 -0.0208 N.ar 1 UNK -0.2989
8 N2 0.3824 -0.5348 0.0604 N.ar 1 UNK -0.1005
9 N3 1.3855 -2.7489 -0.1578 N.ar 1 UNK -0.1483
10 N4 2.6812 -0.8242 -0.0559 N.pl3 1 UNK -0.0403
11 N5 0.0746 -4.7480 -0.2670 N.pl3 1 UNK -0.3411
12 N6 3.7809 -1.5921 -0.1620 N.4 1 UNK -0.1614
13 N7 6.3771 1.7586 0.5691 N.am 1 UNK -0.3142
14 C -2.6810 1.4327 -1.0626 C.3 1 UNK 0.1728
15 C1 -2.3925 0.7482 0.2747 C.3 1 UNK 0.2980
16 C2 -4.1956 1.5197 -1.0767 C.3 1 UNK 0.1183
17 C3 -4.5222 1.6997 0.3957 C.3 1 UNK 0.1169
18 C4 -5.9342 1.2762 0.7585 C.3 1 UNK 0.0732
19 C5 -0.7848 -1.1961 0.0533 C.ar 1 UNK 0.3422
20 C6 -2.9222 -1.7171 0.0972 C.ar 1 UNK 0.2499
21 C7 -0.9722 -2.5652 -0.0495 C.ar 1 UNK 0.1773
22 C8 0.1714 -3.3501 -0.1583 C.ar 1 UNK 0.1564
23 C9 1.4151 -1.3985 -0.0500 C.ar 1 UNK 0.4447
24 C10 2.9530 0.5108 0.0388 C.3 1 UNK 0.2194
25 C11 4.3213 0.6220 -0.0085 C.3 1 UNK 0.1238
26 C12 4.7779 -0.7038 -0.1323 C.3 1 UNK 0.0788
27 C13 5.0688 1.8401 0.0575 C.2 1 UNK 0.2512
28 C14 7.2461 2.9028 0.7259 C.3 1 UNK 0.0004
29 H -1.1230 2.6457 -1.0543 H 1 UNK 0.2103
30 H1 -4.4613 2.4274 -2.7946 H 1 UNK 0.2100
31 H2 -7.0244 1.2084 2.3930 H 1 UNK 0.2095
32 H3 -2.7183 -3.7695 -0.0763 H 1 UNK 0.1712
33 H4 0.8906 -5.2935 -0.3435 H 1 UNK 0.1438
34 H5 -0.8092 -5.1817 -0.2667 H 1 UNK 0.1438
35 H6 3.8371 -2.5717 -0.2421 H 1 UNK 0.2365
36 H7 6.7190 0.8744 0.8346 H 1 UNK 0.1487
37 H8 -2.2909 0.9192 -1.9164 H 1 UNK 0.0716
38 H9 -1.5404 1.2252 0.7122 H 1 UNK 0.1445
39 H10 -4.6528 0.6604 -1.5210 H 1 UNK 0.0649
40 H11 -4.4638 2.7359 0.6561 H 1 UNK 0.0648
41 H12 -6.6391 1.8655 0.2101 H 1 UNK 0.0584
42 H13 -6.0797 0.2446 0.5147 H 1 UNK 0.0584
43 H14 -3.9475 -1.6113 0.1472 H 1 UNK 0.1600
44 H15 2.2699 1.2792 0.1277 H 1 UNK 0.1415
45 H16 5.7753 -0.9616 -0.1935 H 1 UNK 0.0872
46 H17 6.7373 3.7848 0.3971 H 1 UNK 0.0426
47 H18 8.1305 2.7619 0.1403 H 1 UNK 0.0426
48 H19 7.5139 3.0088 1.7564 H 1 UNK 0.0426
@<TRIPOS>BOND
1 1 15 1
2 1 17 1
3 2 14 1
4 3 16 1
5 4 18 1
6 5 27 2
7 6 15 1
8 6 19 ar
9 6 20 ar
10 7 20 ar
11 7 21 ar
12 8 19 ar
13 8 23 ar
14 9 22 ar
15 9 23 ar
16 10 12 1
17 10 23 1
18 10 24 1
19 11 22 1
20 12 26 1
21 13 27 am
22 13 28 1
23 14 15 1
24 14 16 1
25 16 17 1
26 17 18 1
27 19 21 ar
28 21 22 ar
29 24 25 1
30 25 26 1
31 25 27 1
32 2 29 1
33 3 30 1
34 4 31 1
35 7 32 1
36 11 33 1
37 11 34 1
38 12 35 1
39 13 36 1
40 14 37 1
41 15 38 1
42 16 39 1
43 17 40 1
44 18 41 1
45 18 42 1
46 20 43 1
47 24 44 1
48 26 45 1
49 28 46 1
50 28 47 1
51 28 48 1
@<TRIPOS>MOLECULE
FDBD01391
37 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 7.0888 -0.0140 1.0086 Cl 1 UNK -0.0835
2 C 5.8641 1.0874 0.4191 C.ar 1 UNK 0.0415
3 C1 6.1158 2.4619 0.3919 C.ar 1 UNK -0.0399
4 H 7.0156 2.8270 0.7412 H 1 UNK 0.0633
5 C2 5.1529 3.3436 -0.1068 C.ar 1 UNK -0.0177
6 H1 5.3427 4.3577 -0.1325 H 1 UNK 0.0655
7 C3 3.9326 2.8467 -0.5703 C.ar 1 UNK 0.1322
8 C4 3.6641 1.4805 -0.4876 C.ar 1 UNK 0.0051
9 C5 2.2735 1.0431 -0.9099 C.3 1 UNK 0.0395
10 H2 2.0962 1.4148 -1.8975 H 1 UNK 0.0410
11 C6 2.0592 -0.4798 -0.8966 C.3 1 UNK -0.0243
12 H3 2.7866 -0.9711 -0.2848 H 1 UNK 0.0820
13 H4 2.1542 -0.8766 -1.8857 H 1 UNK 0.0820
14 N 0.6917 -0.6973 -0.3870 N.4 1 UNK 0.2340
15 H5 0.0918 -1.0431 -1.1360 H 1 UNK 0.2031
16 C7 0.7349 -1.6819 0.7035 C.3 1 UNK -0.0431
17 H6 -0.2535 -1.8379 1.0826 H 1 UNK 0.0777
18 H7 1.1251 -2.6070 0.3336 H 1 UNK 0.0777
19 H8 1.3645 -1.3176 1.4882 H 1 UNK 0.0777
20 C8 0.1595 0.5798 0.1248 C.3 1 UNK -0.0243
21 H9 -0.6006 0.9763 -0.5155 H 1 UNK 0.0820
22 H10 -0.2839 0.4399 1.0885 H 1 UNK 0.0820
23 C9 1.3691 1.5239 0.2229 C.3 1 UNK 0.0394
24 H11 1.8488 1.4738 1.1780 H 1 UNK 0.0410
25 C10 1.0199 3.0140 0.1683 C.ar 1 UNK 0.0038
26 C11 -0.1732 3.3890 0.7943 C.ar 1 UNK -0.0546
27 H12 -0.7621 2.6648 1.2345 H 1 UNK 0.0622
28 C12 -0.5842 4.7226 0.8362 C.ar 1 UNK -0.0613
29 H13 -1.4675 4.9803 1.3036 H 1 UNK 0.0618
30 C13 0.2089 5.7041 0.2411 C.ar 1 UNK -0.0583
31 H14 -0.0766 6.6952 0.2750 H 1 UNK 0.0619
32 C14 1.3922 5.3337 -0.4007 C.ar 1 UNK -0.0190
33 H15 1.9726 6.0602 -0.8484 H 1 UNK 0.0654
34 C15 1.8075 4.0004 -0.4498 C.ar 1 UNK 0.1321
35 O 2.9933 3.7080 -1.1339 O.3 1 UNK -0.4555
36 C16 4.6353 0.5904 -0.0228 C.ar 1 UNK -0.0362
37 H16 4.4470 -0.4241 -0.0060 H 1 UNK 0.0636
@<TRIPOS>BOND
1 2 1 1
2 7 35 1
3 35 34 1
4 11 14 1
5 14 20 1
6 14 16 1
7 9 23 1
8 9 11 1
9 8 9 1
10 23 20 1
11 23 25 1
12 8 7 ar
13 36 8 ar
14 34 25 ar
15 25 26 ar
16 7 5 ar
17 34 32 ar
18 36 2 ar
19 26 28 ar
20 5 3 ar
21 32 30 ar
22 2 3 ar
23 28 30 ar
24 14 15 1
25 9 10 1
26 23 24 1
27 11 13 1
28 11 12 1
29 20 22 1
30 20 21 1
31 16 19 1
32 16 18 1
33 16 17 1
34 36 37 1
35 26 27 1
36 5 6 1
37 32 33 1
38 28 29 1
39 3 4 1
40 30 31 1
@<TRIPOS>MOLECULE
FDBD01392
36 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.3290 2.1066 -0.2116 O.3 1 UNK -0.3807
2 O1 -0.5023 -0.6060 -1.5514 O.2 1 UNK -0.2737
3 O2 -4.5370 -0.6517 1.3060 O.2 1 UNK -0.2761
4 N 0.3034 -1.3525 0.4930 N.am 1 UNK -0.3096
5 N1 -2.9791 -0.2706 -0.3823 N.am 1 UNK -0.3023
6 C -1.8057 -0.1725 0.4467 C.3 1 UNK 0.1228
7 C1 -1.5569 1.2596 0.9091 C.3 1 UNK 0.0742
8 C2 -0.6223 -0.7329 -0.3345 C.2 1 UNK 0.2359
9 C3 1.5335 -1.9267 -0.0009 C.3 1 UNK 0.0369
10 C4 2.6573 -0.9312 -0.0025 C.ar 1 UNK -0.0303
11 C5 -4.2507 -0.5030 0.1209 C.2 1 UNK 0.2106
12 C6 2.8765 -0.1432 -1.1263 C.ar 1 UNK -0.0571
13 C7 3.4679 -0.8075 1.1199 C.ar 1 UNK -0.0571
14 C8 3.9210 0.7815 -1.1279 C.ar 1 UNK -0.0615
15 C9 4.5123 0.1171 1.1185 C.ar 1 UNK -0.0615
16 C10 -5.2987 -0.5337 -0.9592 C.3 1 UNK 0.0122
17 C11 4.7388 0.9116 -0.0056 C.ar 1 UNK -0.0617
18 C12 -1.1289 3.4550 0.1881 C.3 1 UNK 0.0365
19 H 0.1138 -1.4029 1.4577 H 1 UNK 0.1491
20 H1 -2.8734 -0.1675 -1.3557 H 1 UNK 0.1495
21 H2 -1.9472 -0.7449 1.3396 H 1 UNK 0.0618
22 H3 -2.4118 1.6101 1.4487 H 1 UNK 0.0583
23 H4 -0.6933 1.2770 1.5405 H 1 UNK 0.0583
24 H5 1.3764 -2.2721 -1.0014 H 1 UNK 0.0512
25 H6 1.8064 -2.7325 0.6481 H 1 UNK 0.0512
26 H7 2.2697 -0.2417 -1.9552 H 1 UNK 0.0621
27 H8 3.2979 -1.3967 1.9500 H 1 UNK 0.0621
28 H9 4.0886 1.3693 -1.9594 H 1 UNK 0.0618
29 H10 5.1174 0.2134 1.9489 H 1 UNK 0.0618
30 H11 -6.2577 -0.7153 -0.5206 H 1 UNK 0.0322
31 H12 -5.0711 -1.3141 -1.6549 H 1 UNK 0.0322
32 H13 -5.3123 0.4065 -1.4698 H 1 UNK 0.0322
33 H14 5.5115 1.5957 -0.0067 H 1 UNK 0.0618
34 H15 -0.9609 4.0622 -0.6768 H 1 UNK 0.0524
35 H16 -0.2786 3.5128 0.8351 H 1 UNK 0.0524
36 H17 -1.9964 3.8057 0.7071 H 1 UNK 0.0524
@<TRIPOS>BOND
1 1 7 1
2 1 18 1
3 2 8 2
4 3 11 2
5 4 8 am
6 4 9 1
7 5 6 1
8 5 11 am
9 6 7 1
10 6 8 1
11 9 10 1
12 10 12 ar
13 10 13 ar
14 11 16 1
15 12 14 ar
16 13 15 ar
17 14 17 ar
18 15 17 ar
19 4 19 1
20 5 20 1
21 6 21 1
22 7 22 1
23 7 23 1
24 9 24 1
25 9 25 1
26 12 26 1
27 13 27 1
28 14 28 1
29 15 29 1
30 16 30 1
31 16 31 1
32 16 32 1
33 17 33 1
34 18 34 1
35 18 35 1
36 18 36 1
@<TRIPOS>MOLECULE
FDBD01393
229 241 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 Cl 6.2213 -1.1083 -1.4404 Cl 1 UNK -0.0797
2 Cl1 9.2702 4.1236 -1.0647 Cl 1 UNK -0.0794
3 O 9.2291 -3.7651 -0.8251 O.3 1 UNK -0.3282
4 O1 8.6096 -3.8213 1.4560 O.3 1 UNK -0.4542
5 O2 9.3311 -6.3814 -1.9819 O.3 1 UNK -0.3871
6 O3 3.1520 10.7533 0.7126 O.3 1 UNK -0.3313
7 O4 10.8608 -5.7828 1.3069 O.3 1 UNK -0.3862
8 O5 4.2007 9.4586 -0.9408 O.3 1 UNK -0.4601
9 O6 3.1631 14.1785 -1.6855 O.3 1 UNK -0.3864
10 O7 2.6969 14.3928 1.1444 O.3 1 UNK -0.3865
11 O8 4.6941 11.8479 -2.4620 O.3 1 UNK -0.3829
12 O9 11.1111 -3.7751 -2.7422 O.co2 1 UNK -0.5470
13 O10 12.7262 -3.5608 -1.2312 O.co2 1 UNK -0.5470
14 O11 2.4194 12.9336 3.5384 O.3 1 UNK -0.3924
15 O12 6.3953 -7.2457 2.7724 O.2 1 UNK -0.2758
16 O13 6.1431 -2.5223 1.2141 O.3 1 UNK -0.4508
17 O14 10.9282 -2.3527 1.8746 O.3 1 UNK -0.4522
18 O15 0.1978 9.6653 -3.6451 O.3 1 UNK -0.5066
19 O16 0.7146 0.6786 -0.0679 O.3 1 UNK -0.3848
20 O17 2.6605 8.3542 1.9883 O.3 1 UNK -0.5062
21 O18 7.4708 1.8254 -0.2769 O.2 1 UNK -0.2734
22 O19 0.4367 3.4535 0.6941 O.2 1 UNK -0.2736
23 O20 4.9086 2.4608 -1.5363 O.2 1 UNK -0.2734
24 O21 -1.5083 5.6178 0.0317 O.2 1 UNK -0.2734
25 O22 10.3170 1.6686 0.0230 O.2 1 UNK -0.2734
26 O23 13.7478 1.9131 2.2257 O.2 1 UNK -0.2737
27 O24 13.6717 7.7875 0.4970 O.3 1 UNK -0.4522
28 O25 9.4717 6.9683 -1.7236 O.3 1 UNK -0.5052
29 O26 17.3527 2.3339 -1.2395 O.2 1 UNK -0.2692
30 O27 15.6658 8.6125 2.2542 O.3 1 UNK -0.5033
31 N 7.9082 -6.3388 1.3825 N.am 1 UNK -0.3041
32 N1 1.6191 4.7458 -0.7372 N.am 1 UNK -0.2987
33 N2 6.5983 3.4085 1.0860 N.am 1 UNK -0.2985
34 N3 9.5397 2.5933 1.9477 N.am 1 UNK -0.2985
35 N4 3.6128 3.0018 0.2576 N.am 1 UNK -0.2998
36 N5 -0.9202 5.3468 -2.1395 N.am 1 UNK -0.3133
37 N6 12.7940 2.7660 0.3440 N.am 1 UNK -0.2987
38 N7 15.4018 3.1250 -0.3909 N.am 1 UNK -0.2988
39 N8 -2.2345 8.2418 -1.4514 N.4 1 UNK 0.2309
40 N9 18.2082 4.7199 -2.1276 N.4 1 UNK 0.2369
41 C 8.1704 -5.7877 0.0650 C.3 1 UNK 0.1138
42 C1 9.4330 -6.4204 -0.5558 C.3 1 UNK 0.1079
43 C2 10.6916 -5.6510 -0.1071 C.3 1 UNK 0.1144
44 C3 8.2709 -4.2473 0.1297 C.3 1 UNK 0.2237
45 C4 10.5654 -4.1535 -0.4611 C.3 1 UNK 0.1299
46 C5 3.6401 13.2118 -0.7459 C.3 1 UNK 0.1152
47 C6 2.6793 13.1392 0.4558 C.3 1 UNK 0.1120
48 C7 3.7167 11.8289 -1.4188 C.3 1 UNK 0.1454
49 C8 3.1345 12.0090 1.4028 C.3 1 UNK 0.1140
50 C9 4.0997 10.7694 -0.3642 C.3 1 UNK 0.2308
51 C10 11.5349 -3.8108 -1.5563 C.2 1 UNK 0.0732
52 C11 6.6826 -6.8227 1.6651 C.2 1 UNK 0.2135
53 C12 2.1597 11.8950 2.5902 C.3 1 UNK 0.0731
54 C13 5.6356 -6.8432 0.5858 C.3 1 UNK 0.0240
55 C14 8.5345 -2.4400 1.5925 C.ar 1 UNK 0.2079
56 C15 5.9432 -7.9863 -0.4001 C.3 1 UNK -0.0448
57 C16 5.5454 -9.3265 0.2463 C.3 1 UNK -0.0526
58 C17 6.0127 -10.4980 -0.6368 C.3 1 UNK -0.0530
59 C18 2.9813 8.9143 -1.3448 C.ar 1 UNK 0.1356
60 C19 7.3021 -1.7903 1.4883 C.ar 1 UNK 0.1740
61 C20 9.6964 -1.7017 1.8316 C.ar 1 UNK 0.1740
62 C21 2.5500 7.7011 -0.8004 C.ar 1 UNK 0.0330
63 C22 5.5536 -11.8198 0.0052 C.3 1 UNK -0.0531
64 C23 8.4041 0.3456 1.8770 C.ar 1 UNK -0.0112
65 C24 1.3036 7.1711 -1.1523 C.ar 1 UNK -0.0036
66 C25 6.0402 -13.0092 -0.8422 C.3 1 UNK -0.0530
67 C26 8.2750 1.8691 1.9480 C.3 1 UNK 0.1252
68 C27 7.2474 -0.4044 1.6600 C.ar 1 UNK -0.0100
69 C28 9.6267 -0.3160 2.0141 C.ar 1 UNK -0.0100
70 C29 0.7719 5.8994 -0.4840 C.3 1 UNK 0.1257
71 C30 5.5151 -14.3180 -0.2240 C.3 1 UNK -0.0528
72 C31 3.4373 6.9925 0.1491 C.ar 1 UNK 0.0277
73 C32 2.1918 9.5745 -2.2899 C.ar 1 UNK 0.0223
74 C33 5.7964 4.0037 0.0275 C.3 1 UNK 0.1250
75 C34 6.0528 -15.5201 -1.0223 C.3 1 UNK -0.0507
76 C35 2.3644 2.4776 -0.2780 C.3 1 UNK 0.1297
77 C36 5.0540 5.2334 0.5515 C.ar 1 UNK -0.0176
78 C37 0.5361 7.8238 -2.1213 C.ar 1 UNK -0.0140
79 C38 4.2416 5.9557 -0.3259 C.ar 1 UNK -0.0450
80 C39 0.9732 9.0226 -2.6879 C.ar 1 UNK 0.1207
81 C40 5.5313 -16.8325 -0.4063 C.3 1 UNK -0.0467
82 C41 7.4092 2.3640 0.8172 C.2 1 UNK 0.2387
83 C42 1.9104 1.2206 0.5007 C.3 1 UNK 0.1070
84 C43 1.3804 3.5986 -0.0671 C.2 1 UNK 0.2371
85 C44 3.4838 7.3460 1.5003 C.ar 1 UNK 0.1247
86 C45 4.7360 3.0660 -0.4901 C.2 1 UNK 0.2386
87 C46 -0.6582 5.6076 -0.8438 C.2 1 UNK 0.2379
88 C47 5.1549 5.6344 1.8865 C.ar 1 UNK -0.0529
89 C48 2.9763 0.1328 0.5980 C.ar 1 UNK -0.0153
90 C49 5.0393 -1.7118 0.9557 C.ar 1 UNK 0.1469
91 C50 4.3616 6.6822 2.3616 C.ar 1 UNK -0.0192
92 C51 11.8985 -1.7597 1.0668 C.ar 1 UNK 0.1286
93 C52 6.1203 -17.0198 1.0050 C.3 1 UNK -0.0627
94 C53 5.9520 -18.0181 -1.2942 C.3 1 UNK -0.0627
95 C54 10.4384 2.4556 0.9481 C.2 1 UNK 0.2388
96 C55 11.6474 3.3538 1.0239 C.3 1 UNK 0.1265
97 C56 3.9408 -0.0348 -0.3990 C.ar 1 UNK -0.0341
98 C57 2.9789 -0.7055 1.7154 C.ar 1 UNK -0.0525
99 C58 4.9841 -0.9446 -0.2126 C.ar 1 UNK 0.0835
100 C59 3.9959 -1.6479 1.8815 C.ar 1 UNK -0.0175
101 C60 -2.2910 5.0935 -2.5430 C.3 1 UNK 0.0165
102 C61 15.0284 1.8654 0.2303 C.3 1 UNK 0.1035
103 C62 14.7445 0.8009 -0.8528 C.3 1 UNK -0.0007
104 C63 13.2470 -1.8579 1.4179 C.ar 1 UNK -0.0191
105 C64 11.5336 -1.0659 -0.0924 C.ar 1 UNK -0.0191
106 C65 13.7875 -0.2451 -0.2932 C.ar 1 UNK -0.0449
107 C66 11.5371 4.7508 0.3918 C.ar 1 UNK 0.0069
108 C67 -2.9836 6.4165 -2.9228 C.3 1 UNK 0.0030
109 C68 13.7928 2.1757 1.0340 C.2 1 UNK 0.2345
110 C69 14.2004 -1.1075 0.7251 C.ar 1 UNK -0.0550
111 C70 12.4834 -0.3146 -0.7862 C.ar 1 UNK -0.0550
112 C71 -3.2883 7.2377 -1.6555 C.3 1 UNK -0.0310
113 C72 12.5629 5.6408 0.7268 C.ar 1 UNK -0.0123
114 C73 10.5298 5.1886 -0.4810 C.ar 1 UNK 0.0879
115 C74 16.5549 3.2437 -1.0776 C.2 1 UNK 0.2665
116 C75 12.5992 6.9408 0.2173 C.ar 1 UNK 0.1325
117 C76 16.8198 4.6071 -1.6526 C.3 1 UNK 0.0805
118 C77 10.5154 6.5155 -0.9240 C.ar 1 UNK 0.1389
119 C78 11.5435 7.3933 -0.5745 C.ar 1 UNK 0.0236
120 C79 16.5116 5.6729 -0.6015 C.ar 1 UNK 0.0129
121 C80 -2.5045 9.4254 -2.2806 C.3 1 UNK -0.0433
122 C81 -2.1913 8.6358 -0.0365 C.3 1 UNK -0.0433
123 C82 14.9436 7.2144 0.4241 C.ar 1 UNK 0.1701
124 C83 15.2336 6.2339 -0.5309 C.ar 1 UNK -0.0067
125 C84 17.5033 6.0880 0.2908 C.ar 1 UNK -0.0491
126 C85 15.9421 7.6325 1.3081 C.ar 1 UNK 0.1591
127 C86 17.2183 7.0683 1.2441 C.ar 1 UNK -0.0160
128 C87 18.3462 5.8880 -3.0098 C.3 1 UNK -0.0438
129 H 8.5390 -6.8657 -2.2628 H 1 UNK 0.2100
130 H1 10.9408 -6.7217 1.5368 H 1 UNK 0.2100
131 H2 3.1160 15.0483 -1.2588 H 1 UNK 0.2100
132 H3 2.4096 15.0967 0.5420 H 1 UNK 0.2100
133 H4 4.4493 12.5150 -3.1223 H 1 UNK 0.2102
134 H5 1.8017 12.8543 4.2821 H 1 UNK 0.2095
135 H6 0.4930 10.4698 -4.0241 H 1 UNK 0.2921
136 H7 0.0409 1.3739 -0.1274 H 1 UNK 0.2103
137 H8 2.0720 8.7992 1.4107 H 1 UNK 0.2922
138 H9 8.7779 6.3857 -1.9627 H 1 UNK 0.2922
139 H10 14.8105 8.9925 2.2991 H 1 UNK 0.2923
140 H11 8.6193 -6.3588 2.0631 H 1 UNK 0.1493
141 H12 2.3560 4.8003 -1.3877 H 1 UNK 0.1498
142 H13 6.5490 3.7689 2.0008 H 1 UNK 0.1498
143 H14 9.7448 3.1992 2.6960 H 1 UNK 0.1498
144 H15 3.6390 3.3179 1.1896 H 1 UNK 0.1496
145 H16 -0.1927 5.3284 -2.8025 H 1 UNK 0.1487
146 H17 12.8413 2.8000 -0.6388 H 1 UNK 0.1498
147 H18 14.8037 3.9026 -0.3088 H 1 UNK 0.1497
148 H19 -1.3363 7.8396 -1.7195 H 1 UNK 0.2028
149 H20 18.8312 4.8261 -1.3270 H 1 UNK 0.2022
150 H21 18.4529 3.8774 -2.6479 H 1 UNK 0.2022
151 H22 7.3479 -6.0303 -0.5749 H 1 UNK 0.0587
152 H23 9.5126 -7.4354 -0.2267 H 1 UNK 0.0641
153 H24 11.5383 -6.0623 -0.6158 H 1 UNK 0.0650
154 H25 7.3163 -3.8328 -0.1190 H 1 UNK 0.1076
155 H26 10.8025 -3.5994 0.4230 H 1 UNK 0.0686
156 H27 4.6138 13.5006 -0.4092 H 1 UNK 0.0648
157 H28 1.6843 12.9349 0.1193 H 1 UNK 0.0647
158 H29 2.7639 11.5861 -1.8408 H 1 UNK 0.0683
159 H30 4.1186 12.2432 1.7516 H 1 UNK 0.0647
160 H31 5.0608 11.0419 0.0191 H 1 UNK 0.1084
161 H32 1.1549 11.9842 2.2334 H 1 UNK 0.0584
162 H33 2.2937 10.9452 3.0644 H 1 UNK 0.0584
163 H34 5.6422 -5.9093 0.0636 H 1 UNK 0.0358
164 H35 4.6718 -6.9975 1.0242 H 1 UNK 0.0358
165 H36 6.9890 -7.9934 -0.6261 H 1 UNK 0.0270
166 H37 5.3895 -7.8426 -1.3044 H 1 UNK 0.0270
167 H38 4.4815 -9.3661 0.3532 H 1 UNK 0.0265
168 H39 6.0104 -9.4042 1.2068 H 1 UNK 0.0265
169 H40 7.0799 -10.4872 -0.7128 H 1 UNK 0.0265
170 H41 5.5914 -10.4047 -1.6159 H 1 UNK 0.0265
171 H42 4.4851 -11.8359 0.0591 H 1 UNK 0.0265
172 H43 5.9661 -11.8958 0.9896 H 1 UNK 0.0265
173 H44 7.1100 -13.0242 -0.8573 H 1 UNK 0.0265
174 H45 5.6745 -12.9117 -1.8430 H 1 UNK 0.0265
175 H46 7.8247 2.0719 2.8972 H 1 UNK 0.0646
176 H47 6.3335 0.0738 1.6256 H 1 UNK 0.0659
177 H48 10.4784 0.2170 2.2499 H 1 UNK 0.0659
178 H49 0.7983 6.0945 0.5677 H 1 UNK 0.0646
179 H50 4.4455 -14.3213 -0.2530 H 1 UNK 0.0265
180 H51 5.8467 -14.3891 0.7908 H 1 UNK 0.0265
181 H52 2.5095 10.4696 -2.6934 H 1 UNK 0.0691
182 H53 6.4837 4.2481 -0.7553 H 1 UNK 0.0646
183 H54 7.1224 -15.5151 -0.9942 H 1 UNK 0.0268
184 H55 5.7179 -15.4487 -2.0360 H 1 UNK 0.0268
185 H56 2.4549 2.1823 -1.3025 H 1 UNK 0.0624
186 H57 -0.3630 7.4153 -2.4210 H 1 UNK 0.0658
187 H58 4.2362 5.7213 -1.3309 H 1 UNK 0.0628
188 H59 4.4641 -16.7899 -0.3414 H 1 UNK 0.0295
189 H60 1.7239 1.5537 1.5003 H 1 UNK 0.0667
190 H61 5.8145 5.1573 2.5207 H 1 UNK 0.0622
191 H62 4.4242 6.9667 3.3516 H 1 UNK 0.0654
192 H63 7.1876 -17.0628 0.9432 H 1 UNK 0.0232
193 H64 5.7505 -17.9305 1.4278 H 1 UNK 0.0232
194 H65 5.8318 -16.1962 1.6241 H 1 UNK 0.0232
195 H66 7.0195 -18.0563 -1.3558 H 1 UNK 0.0232
196 H67 5.5424 -17.8924 -2.2747 H 1 UNK 0.0232
197 H68 5.5864 -18.9294 -0.8691 H 1 UNK 0.0232
198 H69 11.7461 3.4570 2.0843 H 1 UNK 0.0646
199 H70 3.8824 0.5128 -1.2718 H 1 UNK 0.0637
200 H71 2.2281 -0.6282 2.4192 H 1 UNK 0.0622
201 H72 3.9764 -2.2947 2.6854 H 1 UNK 0.0655
202 H73 -2.8199 4.6369 -1.7327 H 1 UNK 0.0464
203 H74 -2.2918 4.4414 -3.3913 H 1 UNK 0.0464
204 H75 15.8051 1.4665 0.8488 H 1 UNK 0.0598
205 H76 15.6613 0.3295 -1.1395 H 1 UNK 0.0336
206 H77 14.3035 1.2688 -1.7081 H 1 UNK 0.0336
207 H78 13.5380 -2.4824 2.1862 H 1 UNK 0.0654
208 H79 10.5610 -1.1098 -0.4347 H 1 UNK 0.0654
209 H80 -3.8987 6.2027 -3.4344 H 1 UNK 0.0332
210 H81 -2.3344 6.9816 -3.5585 H 1 UNK 0.0332
211 H82 15.2011 -1.1897 0.9637 H 1 UNK 0.0621
212 H83 12.2249 0.1831 -1.6525 H 1 UNK 0.0621
213 H84 -4.2316 7.7299 -1.7687 H 1 UNK 0.0815
214 H85 -3.3238 6.5839 -0.8093 H 1 UNK 0.0815
215 H86 13.3110 5.3294 1.3659 H 1 UNK 0.0658
216 H87 16.1807 4.7574 -2.4975 H 1 UNK 0.1003
217 H88 11.5225 8.3723 -0.9004 H 1 UNK 0.0691
218 H89 -3.4464 9.8493 -2.0013 H 1 UNK 0.0777
219 H90 -2.5336 9.1397 -3.3113 H 1 UNK 0.0777
220 H91 -1.7300 10.1487 -2.1327 H 1 UNK 0.0777
221 H92 -3.1334 9.0577 0.2452 H 1 UNK 0.0777
222 H93 -1.4181 9.3611 0.1083 H 1 UNK 0.0777
223 H94 -1.9910 7.7755 0.5674 H 1 UNK 0.0777
224 H95 14.4998 5.9233 -1.1867 H 1 UNK 0.0660
225 H96 18.4460 5.6705 0.2456 H 1 UNK 0.0624
226 H97 17.9515 7.3761 1.9019 H 1 UNK 0.0655
227 H98 18.0907 6.7754 -2.4692 H 1 UNK 0.0777
228 H99 17.6911 5.7805 -3.8490 H 1 UNK 0.0777
229 H100 19.3572 5.9582 -3.3532 H 1 UNK 0.0777
@<TRIPOS>BOND
1 99 1 1
2 114 2 1
3 44 3 1
4 3 45 1
5 55 4 1
6 6 49 1
7 50 6 1
8 59 8 1
9 51 12 ar
10 51 13 ar
11 53 14 1
12 52 15 2
13 60 16 1
14 16 90 1
15 61 17 1
16 92 17 1
17 80 18 1
18 85 20 1
19 82 21 2
20 84 22 2
21 86 23 2
22 87 24 2
23 95 25 2
24 109 26 2
25 27 116 1
26 123 27 1
27 118 28 1
28 115 29 2
29 126 30 1
30 31 52 am
31 32 70 1
32 84 32 am
33 33 74 1
34 82 33 am
35 34 67 1
36 95 34 am
37 35 76 1
38 86 35 am
39 87 36 am
40 36 101 1
41 96 37 1
42 37 109 am
43 38 102 1
44 115 38 am
45 112 39 1
46 39 121 1
47 39 122 1
48 40 128 1
49 41 31 1
50 41 42 1
51 44 41 1
52 42 5 1
53 42 43 1
54 43 7 1
55 45 43 1
56 4 44 1
57 45 51 1
58 46 9 1
59 46 47 1
60 48 46 1
61 47 10 1
62 49 47 1
63 48 11 1
64 50 48 1
65 49 53 1
66 8 50 1
67 52 54 1
68 54 56 1
69 60 55 ar
70 61 55 ar
71 56 57 1
72 57 58 1
73 58 63 1
74 62 59 ar
75 59 73 ar
76 68 60 ar
77 69 61 ar
78 62 65 ar
79 72 62 1
80 63 66 1
81 67 64 1
82 64 68 ar
83 64 69 ar
84 65 70 1
85 65 78 ar
86 66 71 1
87 67 82 1
88 70 87 1
89 71 75 1
90 79 72 ar
91 72 85 ar
92 73 80 ar
93 74 77 1
94 74 86 1
95 75 81 1
96 76 83 1
97 76 84 1
98 77 79 ar
99 77 88 ar
100 78 80 ar
101 81 93 1
102 81 94 1
103 83 19 1
104 83 89 1
105 91 85 ar
106 88 91 ar
107 97 89 ar
108 98 89 ar
109 90 99 ar
110 90 100 ar
111 104 92 ar
112 105 92 ar
113 96 95 1
114 107 96 1
115 99 97 ar
116 100 98 ar
117 101 108 1
118 102 103 1
119 102 109 1
120 103 106 1
121 110 104 ar
122 111 105 ar
123 106 110 ar
124 106 111 ar
125 113 107 ar
126 107 114 ar
127 108 112 1
128 116 113 ar
129 118 114 ar
130 117 115 1
131 116 119 ar
132 117 40 1
133 120 117 1
134 119 118 ar
135 124 120 ar
136 120 125 ar
137 123 124 ar
138 123 126 ar
139 125 127 ar
140 126 127 ar
141 5 129 1
142 7 130 1
143 9 131 1
144 10 132 1
145 11 133 1
146 14 134 1
147 18 135 1
148 19 136 1
149 20 137 1
150 28 138 1
151 30 139 1
152 31 140 1
153 32 141 1
154 33 142 1
155 34 143 1
156 35 144 1
157 36 145 1
158 37 146 1
159 38 147 1
160 39 148 1
161 40 149 1
162 40 150 1
163 41 151 1
164 42 152 1
165 43 153 1
166 44 154 1
167 45 155 1
168 46 156 1
169 47 157 1
170 48 158 1
171 49 159 1
172 50 160 1
173 53 161 1
174 53 162 1
175 54 163 1
176 54 164 1
177 56 165 1
178 56 166 1
179 57 167 1
180 57 168 1
181 58 169 1
182 58 170 1
183 63 171 1
184 63 172 1
185 66 173 1
186 66 174 1
187 67 175 1
188 68 176 1
189 69 177 1
190 70 178 1
191 71 179 1
192 71 180 1
193 73 181 1
194 74 182 1
195 75 183 1
196 75 184 1
197 76 185 1
198 78 186 1
199 79 187 1
200 81 188 1
201 83 189 1
202 88 190 1
203 91 191 1
204 93 192 1
205 93 193 1
206 93 194 1
207 94 195 1
208 94 196 1
209 94 197 1
210 96 198 1
211 97 199 1
212 98 200 1
213 100 201 1
214 101 202 1
215 101 203 1
216 102 204 1
217 103 205 1
218 103 206 1
219 104 207 1
220 105 208 1
221 108 209 1
222 108 210 1
223 110 211 1
224 111 212 1
225 112 213 1
226 112 214 1
227 113 215 1
228 117 216 1
229 119 217 1
230 121 218 1
231 121 219 1
232 121 220 1
233 122 221 1
234 122 222 1
235 122 223 1
236 124 224 1
237 125 225 1
238 127 226 1
239 128 227 1
240 128 228 1
241 128 229 1
@<TRIPOS>MOLECULE
FDBD01394
47 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 10.3706 0.0400 0.0934 Cl 1 UNK -0.0758
2 S 7.6677 -1.1901 0.0860 S.2 1 UNK -0.0722
3 O 1.8007 0.9011 -1.0879 O.3 1 UNK -0.4436
4 O1 -8.6550 0.2553 0.6213 O.3 1 UNK -0.3690
5 O2 0.1775 2.4808 -0.9718 O.2 1 UNK -0.2259
6 O3 -6.2817 -2.0192 -0.7746 O.2 1 UNK -0.2727
7 O4 4.8614 -2.1152 0.1217 O.2 1 UNK -0.2696
8 N -0.2981 0.1823 -0.6724 N.am 1 UNK -0.2337
9 N1 -5.8699 0.0545 0.2606 N.am 1 UNK -0.2673
10 N2 3.8777 -0.1062 0.6485 N.am 1 UNK -0.3073
11 C 1.9156 -0.4881 -0.7495 C.3 1 UNK 0.1361
12 C1 0.4959 -1.0087 -0.8148 C.3 1 UNK 0.0616
13 C2 2.5350 -0.6071 0.6361 C.3 1 UNK 0.0506
14 C3 -1.7022 0.1501 -0.4373 C.ar 1 UNK 0.0397
15 C4 0.4969 1.3024 -0.9014 C.2 1 UNK 0.4076
16 C5 -4.4467 0.0871 0.0221 C.ar 1 UNK 0.0365
17 C6 -6.5198 1.2819 0.7382 C.3 1 UNK 0.0433
18 C7 -2.3460 -1.0689 -0.2248 C.ar 1 UNK -0.0384
19 C8 -2.4338 1.3375 -0.4195 C.ar 1 UNK -0.0384
20 C9 -3.7214 -1.1006 0.0054 C.ar 1 UNK -0.0385
21 C10 -3.8092 1.3060 -0.1892 C.ar 1 UNK -0.0385
22 C11 -7.8077 0.9980 1.4836 C.3 1 UNK 0.0644
23 C12 -6.6586 -1.0445 -0.1213 C.2 1 UNK 0.2456
24 C13 -8.1017 -1.0151 0.3701 C.3 1 UNK 0.1242
25 C14 4.9866 -0.9173 0.3825 C.2 1 UNK 0.2508
26 C15 6.2963 -0.2505 0.4005 C.ar 1 UNK 0.0752
27 C16 6.5494 1.0542 0.6445 C.ar 1 UNK -0.0411
28 C17 7.9479 1.3169 0.5731 C.ar 1 UNK -0.0355
29 C18 8.6725 0.1833 0.2769 C.ar 1 UNK 0.0787
30 H 4.0257 0.8456 0.8521 H 1 UNK 0.1492
31 H1 2.5478 -1.0531 -1.4022 H 1 UNK 0.0766
32 H2 0.3054 -1.4869 -1.7529 H 1 UNK 0.0507
33 H3 0.2845 -1.7455 -0.0683 H 1 UNK 0.0507
34 H4 1.9465 -0.0452 1.3309 H 1 UNK 0.0499
35 H5 2.5567 -1.6413 0.9098 H 1 UNK 0.0499
36 H6 -6.7396 1.9048 -0.1036 H 1 UNK 0.0491
37 H7 -5.8484 1.7649 1.4171 H 1 UNK 0.0491
38 H8 -1.8047 -1.9474 -0.2379 H 1 UNK 0.0637
39 H9 -1.9575 2.2394 -0.5767 H 1 UNK 0.0637
40 H10 -4.1995 -2.0016 0.1628 H 1 UNK 0.0637
41 H11 -4.3521 2.1835 -0.1756 H 1 UNK 0.0637
42 H12 -7.5995 0.4303 2.3664 H 1 UNK 0.0576
43 H13 -8.2803 1.9131 1.7738 H 1 UNK 0.0576
44 H14 -8.7073 -1.4924 -0.3717 H 1 UNK 0.0657
45 H15 -8.0876 -1.5100 1.3187 H 1 UNK 0.0657
46 H16 5.8289 1.7628 0.8538 H 1 UNK 0.0631
47 H17 8.3686 2.2469 0.7253 H 1 UNK 0.0638
@<TRIPOS>BOND
1 1 29 1
2 2 26 ar
3 2 29 ar
4 3 11 1
5 3 15 1
6 4 22 1
7 4 24 1
8 5 15 2
9 6 23 2
10 7 25 2
11 8 12 1
12 8 14 1
13 8 15 am
14 9 16 1
15 9 17 1
16 9 23 am
17 10 13 1
18 10 25 am
19 11 12 1
20 11 13 1
21 14 18 ar
22 14 19 ar
23 16 20 ar
24 16 21 ar
25 17 22 1
26 18 20 ar
27 19 21 ar
28 23 24 1
29 25 26 1
30 26 27 ar
31 27 28 ar
32 28 29 ar
33 10 30 1
34 11 31 1
35 12 32 1
36 12 33 1
37 13 34 1
38 13 35 1
39 17 36 1
40 17 37 1
41 18 38 1
42 19 39 1
43 20 40 1
44 21 41 1
45 22 42 1
46 22 43 1
47 24 44 1
48 24 45 1
49 27 46 1
50 28 47 1
@<TRIPOS>MOLECULE
FDBD01395
60 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 5.0162 -1.8163 2.3702 Cl 1 UNK -0.0797
2 O -6.5774 1.4216 0.7145 O.3 1 UNK -0.3932
3 O1 -0.4922 3.5436 0.5460 O.2 1 UNK -0.2700
4 O2 5.6028 -2.6935 -0.4452 O.3 1 UNK -0.4937
5 N -4.7508 -0.9727 -0.0426 N.pl3 1 UNK -0.2944
6 N1 -2.4646 -0.6094 0.1225 N.ar 1 UNK -0.1988
7 N2 -3.9882 1.1975 -0.3481 N.ar 1 UNK -0.2219
8 N3 -0.1358 -0.1986 0.2846 N.pl3 1 UNK -0.3242
9 N4 0.4561 2.3625 -1.2098 N.am 1 UNK -0.3041
10 N5 3.5886 1.8262 -1.1387 N.ar 1 UNK -0.2387
11 N6 2.8534 3.1915 0.7059 N.ar 1 UNK -0.2387
12 C -6.1371 -0.6475 -0.4022 C.3 1 UNK 0.0493
13 C1 -6.7467 -2.0221 -0.7143 C.3 1 UNK -0.0307
14 C2 -6.0059 -2.9613 0.2230 C.3 1 UNK -0.0354
15 C3 -4.5854 -2.4034 0.2256 C.3 1 UNK 0.0153
16 C4 -6.8543 0.0335 0.7625 C.3 1 UNK 0.0628
17 C5 -3.6886 -0.0902 -0.0917 C.ar 1 UNK 0.2198
18 C6 -1.4515 0.2802 0.0679 C.ar 1 UNK 0.1363
19 C7 -1.6250 1.6254 -0.1860 C.ar 1 UNK 0.0945
20 C8 -2.9283 2.0314 -0.3883 C.ar 1 UNK 0.0466
21 C9 0.1501 -1.5701 0.5545 C.3 1 UNK 0.0357
22 C10 -0.5345 2.5855 -0.2463 C.2 1 UNK 0.2492
23 C11 1.6015 -1.8667 0.2968 C.ar 1 UNK -0.0288
24 C12 2.5358 -1.7246 1.3227 C.ar 1 UNK -0.0352
25 C13 2.0134 -2.2840 -0.9689 C.ar 1 UNK -0.0535
26 C14 1.6128 3.2125 -1.3782 C.3 1 UNK 0.0718
27 C15 3.8821 -2.0001 1.0831 C.ar 1 UNK 0.0828
28 C16 3.3598 -2.5591 -1.2085 C.ar 1 UNK -0.0182
29 C17 4.2941 -2.4173 -0.1825 C.ar 1 UNK 0.1383
30 C18 2.7616 2.7100 -0.5484 C.ar 1 UNK 0.1459
31 C19 5.9224 -3.1129 -1.7701 C.3 1 UNK 0.0789
32 C20 4.6076 1.3963 -0.3659 C.ar 1 UNK 0.0311
33 C21 3.8951 2.7196 1.4220 C.ar 1 UNK 0.0311
34 C22 4.8128 1.8122 0.9337 C.ar 1 UNK -0.0254
35 H -7.0274 1.8667 1.4496 H 1 UNK 0.2095
36 H1 0.6116 0.4411 0.2474 H 1 UNK 0.1478
37 H2 0.3596 1.5843 -1.8051 H 1 UNK 0.1495
38 H3 -6.2162 0.0362 -1.2215 H 1 UNK 0.0523
39 H4 -6.5792 -2.2914 -1.7362 H 1 UNK 0.0284
40 H5 -7.8075 -2.0479 -0.5766 H 1 UNK 0.0284
41 H6 -6.0231 -3.9651 -0.1472 H 1 UNK 0.0281
42 H7 -6.4401 -3.0075 1.1998 H 1 UNK 0.0281
43 H8 -4.1203 -2.5583 1.1767 H 1 UNK 0.0465
44 H9 -3.9595 -2.8826 -0.4980 H 1 UNK 0.0465
45 H10 -7.9090 -0.1267 0.6796 H 1 UNK 0.0576
46 H11 -6.5135 -0.3752 1.6908 H 1 UNK 0.0576
47 H12 -3.1022 3.0301 -0.5814 H 1 UNK 0.0839
48 H13 -0.4530 -2.1866 -0.0788 H 1 UNK 0.0511
49 H14 -0.0671 -1.7728 1.5824 H 1 UNK 0.0511
50 H15 2.2310 -1.4156 2.2590 H 1 UNK 0.0636
51 H16 1.3222 -2.3892 -1.7279 H 1 UNK 0.0622
52 H17 1.3660 4.2076 -1.0718 H 1 UNK 0.0543
53 H18 1.9009 3.2043 -2.4086 H 1 UNK 0.0543
54 H19 3.6647 -2.8676 -2.1449 H 1 UNK 0.0655
55 H20 6.9741 -3.2961 -1.8423 H 1 UNK 0.0660
56 H21 5.6455 -2.3464 -2.4634 H 1 UNK 0.0660
57 H22 5.3874 -4.0109 -1.9988 H 1 UNK 0.0660
58 H23 5.2717 0.7175 -0.7699 H 1 UNK 0.0830
59 H24 4.0122 3.0566 2.3904 H 1 UNK 0.0830
60 H25 5.6012 1.4671 1.5033 H 1 UNK 0.0648
@<TRIPOS>BOND
1 1 27 1
2 2 16 1
3 3 22 2
4 4 29 1
5 4 31 1
6 5 12 1
7 5 15 1
8 5 17 1
9 6 17 ar
10 6 18 ar
11 7 17 ar
12 7 20 ar
13 8 18 1
14 8 21 1
15 9 22 am
16 9 26 1
17 10 30 ar
18 10 32 ar
19 11 30 ar
20 11 33 ar
21 12 13 1
22 12 16 1
23 13 14 1
24 14 15 1
25 18 19 ar
26 19 20 ar
27 19 22 1
28 21 23 1
29 23 24 ar
30 23 25 ar
31 24 27 ar
32 25 28 ar
33 26 30 1
34 27 29 ar
35 28 29 ar
36 32 34 ar
37 33 34 ar
38 2 35 1
39 8 36 1
40 9 37 1
41 12 38 1
42 13 39 1
43 13 40 1
44 14 41 1
45 14 42 1
46 15 43 1
47 15 44 1
48 16 45 1
49 16 46 1
50 20 47 1
51 21 48 1
52 21 49 1
53 24 50 1
54 25 51 1
55 26 52 1
56 26 53 1
57 28 54 1
58 31 55 1
59 31 56 1
60 31 57 1
61 32 58 1
62 33 59 1
63 34 60 1
@<TRIPOS>MOLECULE
FDBD01396
25 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 2.0114 -1.2315 -1.2473 F 1 UNK -0.2023
2 F1 2.9712 -0.4860 0.5582 F 1 UNK -0.2023
3 O 0.7462 1.1225 -1.6176 O.co2 1 UNK -0.5438
4 O1 0.8536 2.2206 0.3547 O.co2 1 UNK -0.5438
5 N 0.5789 -0.0025 1.8431 N.4 1 UNK 0.2312
6 N1 -4.4440 0.1073 0.0136 N.4 1 UNK 0.2185
7 C 0.6196 -0.2196 0.3897 C.3 1 UNK 0.0881
8 C1 -0.7100 -0.8614 -0.0737 C.3 1 UNK 0.0087
9 C2 -1.9731 -0.0441 0.2416 C.3 1 UNK -0.0067
10 C3 1.8456 -1.0867 0.0916 C.3 1 UNK 0.2885
11 C4 -3.2583 -0.6829 -0.2943 C.3 1 UNK -0.0352
12 C5 0.7590 1.1643 -0.2595 C.2 1 UNK 0.0982
13 H 0.4863 -0.9002 2.3185 H 1 UNK 0.2005
14 H1 -0.2183 0.5895 2.0762 H 1 UNK 0.2005
15 H2 1.4405 0.4538 2.1430 H 1 UNK 0.2005
16 H3 -5.2699 -0.3581 -0.3627 H 1 UNK 0.1994
17 H4 -4.3543 1.0326 -0.4061 H 1 UNK 0.1994
18 H5 -4.5374 0.2003 1.0250 H 1 UNK 0.1994
19 H6 -0.8031 -1.8136 0.4054 H 1 UNK 0.0330
20 H7 -0.6545 -0.9247 -1.1404 H 1 UNK 0.0330
21 H8 -1.8679 0.9262 -0.1969 H 1 UNK 0.0319
22 H9 -2.0627 0.0021 1.3068 H 1 UNK 0.0319
23 H10 1.6881 -2.0343 0.5629 H 1 UNK 0.1086
24 H11 -3.1765 -0.7794 -1.3568 H 1 UNK 0.0813
25 H12 -3.3702 -1.6358 0.1794 H 1 UNK 0.0813
@<TRIPOS>BOND
1 1 10 1
2 2 10 1
3 3 12 ar
4 4 12 ar
5 5 7 1
6 6 11 1
7 7 8 1
8 7 10 1
9 7 12 1
10 8 9 1
11 9 11 1
12 5 13 1
13 5 14 1
14 5 15 1
15 6 16 1
16 6 17 1
17 6 18 1
18 8 19 1
19 8 20 1
20 9 21 1
21 9 22 1
22 10 23 1
23 11 24 1
24 11 25 1
@<TRIPOS>MOLECULE
FDBD01397
33 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P -1.8253 -1.4892 -0.0532 P.3 1 UNK 0.1642
2 P1 -1.7082 1.7007 0.0222 P.3 1 UNK 0.1642
3 O -3.1585 -1.4176 -0.9648 O.3 1 UNK -0.3534
4 O1 -2.4173 -1.3107 1.4420 O.3 1 UNK -0.3534
5 O2 -0.5318 2.7126 -0.4331 O.3 1 UNK -0.3534
6 O3 -2.8253 1.8989 -1.1300 O.3 1 UNK -0.3534
7 O4 -0.9794 -2.7136 -0.2429 O.2 1 UNK -0.4544
8 O5 -2.1915 1.8946 1.4292 O.2 1 UNK -0.4544
9 N 0.0878 0.0992 0.6274 N.4 1 UNK 0.2416
10 C 1.0296 -1.0089 0.4881 C.3 1 UNK -0.0215
11 C1 2.2542 -0.8793 1.4026 C.3 1 UNK -0.0097
12 C2 1.4009 -1.2766 -0.9765 C.3 1 UNK -0.0097
13 C3 2.9880 0.4604 1.4360 C.3 1 UNK -0.0480
14 C4 2.1367 -0.1705 -1.7263 C.3 1 UNK -0.0480
15 C5 3.2764 1.1633 0.1127 C.3 1 UNK -0.0529
16 C6 3.4610 0.2595 -1.0993 C.3 1 UNK -0.0529
17 C7 -0.9973 0.0770 -0.3340 C.3 1 UNK 0.0825
18 H 0.6013 0.9728 0.5110 H 1 UNK 0.2028
19 H1 -0.3354 0.0117 1.5513 H 1 UNK 0.2028
20 H2 0.5134 -1.8811 0.8311 H 1 UNK 0.0851
21 H3 2.9610 -1.6212 1.0944 H 1 UNK 0.0320
22 H4 1.8615 -0.9928 2.3915 H 1 UNK 0.0320
23 H5 0.4931 -1.4752 -1.5069 H 1 UNK 0.0320
24 H6 2.0943 -2.0907 -0.9392 H 1 UNK 0.0320
25 H7 3.9290 0.2937 1.9172 H 1 UNK 0.0267
26 H8 2.3118 1.1180 1.9411 H 1 UNK 0.0267
27 H9 1.4958 0.6852 -1.7693 H 1 UNK 0.0267
28 H10 2.3761 -0.5689 -2.6901 H 1 UNK 0.0267
29 H11 4.1731 1.7343 0.2344 H 1 UNK 0.0265
30 H12 2.4069 1.7508 -0.0964 H 1 UNK 0.0265
31 H13 4.0318 0.7869 -1.8348 H 1 UNK 0.0265
32 H14 3.9616 -0.6258 -0.7668 H 1 UNK 0.0265
33 H15 -0.8860 0.0349 -1.3974 H 1 UNK 0.1010
@<TRIPOS>BOND
1 1 3 1
2 1 4 1
3 1 7 2
4 1 17 1
5 2 5 1
6 2 6 1
7 2 8 2
8 2 17 1
9 9 10 1
10 9 17 1
11 10 11 1
12 10 12 1
13 11 13 1
14 12 14 1
15 13 15 1
16 14 16 1
17 15 16 1
18 9 18 1
19 9 19 1
20 10 20 1
21 11 21 1
22 11 22 1
23 12 23 1
24 12 24 1
25 13 25 1
26 13 26 1
27 14 27 1
28 14 28 1
29 15 29 1
30 15 30 1
31 16 31 1
32 16 32 1
33 17 33 1
@<TRIPOS>MOLECULE
FDBD01398
37 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.3652 0.0747 0.0078 O.3 1 UNK -0.4646
2 O1 -0.8057 -1.9129 0.0155 O.2 1 UNK -0.2508
3 O2 -4.4280 1.5883 0.0026 O.2 1 UNK -0.2918
4 N -6.9339 0.6159 -0.0295 N.4 1 UNK 0.2239
5 C 4.1051 -0.3712 -0.0298 C.3 1 UNK -0.0500
6 C1 5.2995 0.5867 -0.0048 C.3 1 UNK -0.0532
7 C2 2.7540 0.3415 -0.0063 C.3 1 UNK -0.0185
8 C3 6.6516 -0.1260 -0.0532 C.3 1 UNK -0.0559
9 C4 1.5988 -0.6510 0.0009 C.3 1 UNK 0.0925
10 C5 7.8032 0.8629 0.0471 C.3 1 UNK -0.0653
11 C6 -1.9737 0.2234 0.0310 C.3 1 UNK 0.0518
12 C7 -3.2938 -0.5426 0.0247 C.3 1 UNK 0.0212
13 C8 -0.7671 -0.6902 0.0147 C.2 1 UNK 0.3075
14 C9 -4.5204 0.3616 -0.0008 C.2 1 UNK 0.1778
15 C10 -5.8548 -0.3610 -0.0200 C.3 1 UNK 0.0242
16 H -7.8313 0.1312 -0.0424 H 1 UNK 0.1998
17 H1 -6.8531 1.2038 -0.8591 H 1 UNK 0.1998
18 H2 -6.8735 1.1973 0.8064 H 1 UNK 0.1998
19 H3 4.1658 -1.0111 0.8256 H 1 UNK 0.0266
20 H4 4.1578 -0.9173 -0.9485 H 1 UNK 0.0266
21 H5 5.2525 1.1638 0.8950 H 1 UNK 0.0265
22 H6 5.2329 1.1970 -0.8811 H 1 UNK 0.0265
23 H7 2.6734 0.9624 -0.8740 H 1 UNK 0.0298
24 H8 2.6990 0.9268 0.8877 H 1 UNK 0.0298
25 H9 6.7308 -0.6603 -0.9768 H 1 UNK 0.0263
26 H10 6.7094 -0.7963 0.7789 H 1 UNK 0.0263
27 H11 1.6486 -1.2667 -0.8728 H 1 UNK 0.0697
28 H12 1.6593 -1.2720 0.8701 H 1 UNK 0.0697
29 H13 7.7623 1.5429 -0.7780 H 1 UNK 0.0230
30 H14 8.7320 0.3321 0.0261 H 1 UNK 0.0230
31 H15 7.7253 1.4093 0.9638 H 1 UNK 0.0230
32 H16 -1.9332 0.8280 0.9129 H 1 UNK 0.0382
33 H17 -1.9409 0.8173 -0.8584 H 1 UNK 0.0382
34 H18 -3.3380 -1.1488 0.9053 H 1 UNK 0.0349
35 H19 -3.3146 -1.1271 -0.8713 H 1 UNK 0.0349
36 H20 -5.9178 -0.9710 -0.8969 H 1 UNK 0.0894
37 H21 -5.9394 -0.9783 0.8499 H 1 UNK 0.0894
@<TRIPOS>BOND
1 1 9 1
2 1 13 1
3 2 13 2
4 3 14 2
5 4 15 1
6 5 6 1
7 5 7 1
8 6 8 1
9 7 9 1
10 8 10 1
11 11 12 1
12 11 13 1
13 12 14 1
14 14 15 1
15 4 16 1
16 4 17 1
17 4 18 1
18 5 19 1
19 5 20 1
20 6 21 1
21 6 22 1
22 7 23 1
23 7 24 1
24 8 25 1
25 8 26 1
26 9 27 1
27 9 28 1
28 10 29 1
29 10 30 1
30 10 31 1
31 11 32 1
32 11 33 1
33 12 34 1
34 12 35 1
35 15 36 1
36 15 37 1
@<TRIPOS>MOLECULE
FDBD01399
26 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.8471 0.3146 -2.1200 O.3 1 UNK -0.3812
2 O1 3.0438 1.4029 0.1845 O.co2 1 UNK -0.5441
3 O2 -3.2452 -1.6417 0.2984 O.3 1 UNK -0.5033
4 O3 -3.7870 1.0645 0.6300 O.3 1 UNK -0.5033
5 O4 2.1756 0.4319 2.0402 O.co2 1 UNK -0.5441
6 N 1.7916 -1.9310 0.8386 N.4 1 UNK 0.2270
7 C 1.2902 -0.6070 -1.1797 C.3 1 UNK 0.1279
8 C1 2.2845 -0.8566 -0.0297 C.3 1 UNK 0.0466
9 C2 -0.0760 -0.1612 -0.6933 C.ar 1 UNK -0.0097
10 C3 -1.0367 -1.1166 -0.4205 C.ar 1 UNK -0.0107
11 C4 -0.3246 1.1893 -0.5353 C.ar 1 UNK -0.0522
12 C5 2.4745 0.3667 0.8543 C.2 1 UNK 0.0922
13 C6 -2.2927 -0.7065 0.0271 C.ar 1 UNK 0.1586
14 C7 -1.5805 1.5993 -0.0880 C.ar 1 UNK -0.0162
15 C8 -2.5646 0.6514 0.1934 C.ar 1 UNK 0.1582
16 H 2.7175 -0.0029 -2.4073 H 1 UNK 0.2105
17 H1 -3.0542 -2.5519 0.1840 H 1 UNK 0.2923
18 H2 -4.4537 0.4345 0.8213 H 1 UNK 0.2923
19 H3 1.6488 -2.7763 0.2859 H 1 UNK 0.2002
20 H4 0.9076 -1.6479 1.2615 H 1 UNK 0.2002
21 H5 2.4756 -2.1160 1.5723 H 1 UNK 0.2002
22 H6 1.1282 -1.5426 -1.6729 H 1 UNK 0.0705
23 H7 3.2149 -1.1104 -0.4932 H 1 UNK 0.0944
24 H8 -0.8278 -2.1194 -0.5462 H 1 UNK 0.0659
25 H9 0.4087 1.8844 -0.7453 H 1 UNK 0.0622
26 H10 -1.7818 2.6040 0.0348 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 7 1
2 2 12 ar
3 3 13 1
4 4 15 1
5 5 12 ar
6 6 8 1
7 7 8 1
8 7 9 1
9 8 12 1
10 9 10 ar
11 9 11 ar
12 10 13 ar
13 11 14 ar
14 13 15 ar
15 14 15 ar
16 1 16 1
17 3 17 1
18 4 18 1
19 6 19 1
20 6 20 1
21 6 21 1
22 7 22 1
23 8 23 1
24 10 24 1
25 11 25 1
26 14 26 1
@<TRIPOS>MOLECULE
FDBD01400
75 78 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.9694 -2.7364 1.7145 S.O2 1 UNK 0.0584
2 O 3.0089 -1.8057 2.8263 O.2 1 UNK -0.1530
3 O1 3.1303 -4.1588 1.9475 O.2 1 UNK -0.1530
4 O2 -2.1966 -2.0410 -1.0923 O.3 1 UNK -0.4911
5 O3 -0.2943 3.5378 0.7874 O.2 1 UNK -0.2602
6 N 6.7523 1.5072 -1.3329 N.4 1 UNK 0.2353
7 N1 4.0814 -2.2435 0.5267 N.3 1 UNK -0.1898
8 N2 -2.5691 0.1785 0.3284 N.ar 1 UNK -0.1820
9 N3 -3.2965 3.5371 0.6298 N.ar 1 UNK -0.0998
10 N4 -4.5812 3.1307 0.5257 N.ar 1 UNK -0.1602
11 N5 -0.4137 1.2454 0.5483 N.ar 1 UNK -0.2631
12 C 5.4096 1.0128 -0.9979 C.3 1 UNK -0.0197
13 C1 4.9279 2.0273 0.0412 C.3 1 UNK -0.0048
14 C2 5.7117 3.3028 -0.2482 C.3 1 UNK -0.0074
15 C3 6.6059 2.9617 -1.4287 C.3 1 UNK -0.0317
16 C4 5.4080 -0.4068 -0.4449 C.3 1 UNK 0.0045
17 C5 4.0214 -0.8689 -0.0158 C.3 1 UNK 0.0225
18 C6 7.2849 0.9415 -2.5666 C.3 1 UNK -0.0428
19 C7 1.4265 -2.5223 0.8789 C.ar 1 UNK 0.1063
20 C8 0.7525 -1.3038 0.9591 C.ar 1 UNK -0.0167
21 C9 -0.4649 -1.1353 0.2993 C.ar 1 UNK 0.1086
22 C10 0.8829 -3.5728 0.1390 C.ar 1 UNK -0.0319
23 C11 -3.1514 1.3836 0.4193 C.ar 1 UNK 0.3117
24 C12 -1.1724 0.1822 0.3984 C.ar 1 UNK 0.2957
25 C13 -1.0083 -2.1856 -0.4405 C.ar 1 UNK 0.1357
26 C14 -4.4827 1.8006 0.3971 C.ar 1 UNK 0.1516
27 C15 -2.3978 2.5134 0.5718 C.ar 1 UNK 0.3685
28 C16 -0.3347 -3.4045 -0.5206 C.ar 1 UNK -0.0172
29 C17 -5.6991 0.9839 0.2568 C.3 1 UNK -0.0009
30 C18 -0.9630 2.5204 0.6483 C.ar 1 UNK 0.3341
31 C19 -6.1345 0.7874 -1.2088 C.3 1 UNK -0.0502
32 C20 -3.0135 4.9442 0.7874 C.3 1 UNK 0.1649
33 C21 -2.9951 -3.2118 -1.2503 C.3 1 UNK 0.0894
34 C22 -7.3701 -0.0895 -1.3348 C.3 1 UNK -0.0649
35 C23 -4.4599 -2.8051 -1.2983 C.3 1 UNK -0.0215
36 C24 -5.3750 -4.0067 -1.4510 C.3 1 UNK -0.0622
37 H 7.4273 1.2277 -0.6211 H 1 UNK 0.2033
38 H1 3.9682 -2.8776 -0.2642 H 1 UNK 0.1480
39 H2 -3.0887 -0.6506 0.2200 H 1 UNK 0.4553
40 H3 -5.3969 3.6818 0.5408 H 1 UNK 0.2364
41 H4 0.5639 1.1374 0.5907 H 1 UNK 0.1748
42 H5 4.7777 0.9412 -1.8584 H 1 UNK 0.0851
43 H6 5.1344 1.6769 1.0309 H 1 UNK 0.0322
44 H7 3.8714 2.1865 -0.0167 H 1 UNK 0.0322
45 H8 6.3007 3.5819 0.6004 H 1 UNK 0.0319
46 H9 5.0663 4.1292 -0.4610 H 1 UNK 0.0319
47 H10 6.1435 3.2402 -2.3526 H 1 UNK 0.0814
48 H11 7.5425 3.4787 -1.4071 H 1 UNK 0.0814
49 H12 6.0591 -0.4445 0.4033 H 1 UNK 0.0333
50 H13 5.7384 -1.0585 -1.2266 H 1 UNK 0.0333
51 H14 3.6472 -0.2083 0.7381 H 1 UNK 0.0443
52 H15 3.3734 -0.8596 -0.8672 H 1 UNK 0.0443
53 H16 6.6350 1.1858 -3.3807 H 1 UNK 0.0778
54 H17 7.3527 -0.1221 -2.4711 H 1 UNK 0.0778
55 H18 8.2579 1.3456 -2.7534 H 1 UNK 0.0778
56 H19 1.1545 -0.5269 1.5066 H 1 UNK 0.0647
57 H20 1.3816 -4.4744 0.0797 H 1 UNK 0.0638
58 H21 -0.7370 -4.1816 -1.0677 H 1 UNK 0.0655
59 H22 -6.4947 1.4655 0.7860 H 1 UNK 0.0331
60 H23 -5.4789 0.0155 0.6551 H 1 UNK 0.0331
61 H24 -5.3315 0.3287 -1.7471 H 1 UNK 0.0266
62 H25 -6.3760 1.7500 -1.6088 H 1 UNK 0.0266
63 H26 -3.9315 5.4938 0.7962 H 1 UNK 0.1016
64 H27 -2.4051 5.2790 -0.0266 H 1 UNK 0.1016
65 H28 -2.4942 5.1025 1.7094 H 1 UNK 0.1016
66 H29 -2.8323 -3.8720 -0.4241 H 1 UNK 0.0696
67 H30 -2.7279 -3.7137 -2.1567 H 1 UNK 0.0696
68 H31 -7.1589 -1.0620 -0.9417 H 1 UNK 0.0230
69 H32 -7.6444 -0.1733 -2.3657 H 1 UNK 0.0230
70 H33 -8.1767 0.3497 -0.7857 H 1 UNK 0.0230
71 H34 -4.6097 -2.1481 -2.1295 H 1 UNK 0.0295
72 H35 -4.7002 -2.3197 -0.3755 H 1 UNK 0.0295
73 H36 -5.1530 -4.5097 -2.3690 H 1 UNK 0.0231
74 H37 -6.3939 -3.6801 -1.4606 H 1 UNK 0.0231
75 H38 -5.2230 -4.6772 -0.6311 H 1 UNK 0.0231
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 7 1
4 1 19 1
5 4 25 1
6 4 33 1
7 5 30 2
8 6 12 1
9 6 15 1
10 6 18 1
11 7 17 1
12 8 23 ar
13 8 24 ar
14 9 10 ar
15 9 27 ar
16 9 32 1
17 10 26 ar
18 11 24 ar
19 11 30 ar
20 12 13 1
21 12 16 1
22 13 14 1
23 14 15 1
24 16 17 1
25 19 20 ar
26 19 22 ar
27 20 21 ar
28 21 24 1
29 21 25 ar
30 22 28 ar
31 23 26 ar
32 23 27 ar
33 25 28 ar
34 26 29 1
35 27 30 ar
36 29 31 1
37 31 34 1
38 33 35 1
39 35 36 1
40 6 37 1
41 7 38 1
42 8 39 1
43 10 40 1
44 11 41 1
45 12 42 1
46 13 43 1
47 13 44 1
48 14 45 1
49 14 46 1
50 15 47 1
51 15 48 1
52 16 49 1
53 16 50 1
54 17 51 1
55 17 52 1
56 18 53 1
57 18 54 1
58 18 55 1
59 20 56 1
60 22 57 1
61 28 58 1
62 29 59 1
63 29 60 1
64 31 61 1
65 31 62 1
66 32 63 1
67 32 64 1
68 32 65 1
69 33 66 1
70 33 67 1
71 34 68 1
72 34 69 1
73 34 70 1
74 35 71 1
75 35 72 1
76 36 73 1
77 36 74 1
78 36 75 1
@<TRIPOS>MOLECULE
FDBD01401
44 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.8752 3.1540 0.1004 Cl 1 UNK -0.0762
2 S -1.9928 -1.2688 1.6986 S.O2 1 UNK 0.0758
3 S1 -1.3240 -1.7591 -2.4588 S.2 1 UNK -0.0918
4 O 5.0741 2.3553 -0.3091 O.3 1 UNK -0.4526
5 O1 6.2482 0.6548 0.9309 O.3 1 UNK -0.4526
6 O2 0.2178 0.4026 0.2678 O.2 1 UNK -0.2911
7 O3 -0.6312 -1.5697 2.1206 O.2 1 UNK -0.1499
8 O4 -3.1264 -2.0114 2.2376 O.2 1 UNK -0.1499
9 O5 -4.5175 0.3869 0.7767 O.2 1 UNK -0.3364
10 N -2.3043 0.4242 1.9042 N.pl3 1 UNK -0.1821
11 N1 -5.2193 1.1454 -0.1525 N.ar 1 UNK -0.0798
12 C 2.6928 -0.3856 -0.8371 C.ar 1 UNK -0.0333
13 C1 1.3926 -0.6931 -1.5070 C.3 1 UNK 0.0366
14 C2 3.3777 -1.3778 -0.1138 C.ar 1 UNK -0.0432
15 C3 -1.9859 -1.6280 0.0201 C.ar 1 UNK 0.1261
16 C4 -1.0474 -1.2470 -0.8711 C.ar 1 UNK 0.0814
17 C5 3.2148 0.9060 -0.9424 C.ar 1 UNK -0.0123
18 C6 0.1661 -0.4483 -0.6227 C.2 1 UNK 0.1759
19 C7 4.4161 1.1641 -0.3148 C.ar 1 UNK 0.1665
20 C8 5.0866 0.1929 0.3932 C.ar 1 UNK 0.1665
21 C9 4.5927 -1.0900 0.5126 C.ar 1 UNK -0.0130
22 C10 2.8180 -2.7587 0.0014 C.3 1 UNK -0.0393
23 C11 -3.0048 -2.3898 -0.6212 C.ar 1 UNK -0.0273
24 C12 6.2335 2.0256 0.4829 C.3 1 UNK 0.2332
25 C13 -2.7690 -2.5372 -1.9704 C.ar 1 UNK -0.0217
26 C14 -3.3230 0.9637 0.9714 C.ar 1 UNK 0.2554
27 C15 -3.1755 2.0784 0.2206 C.ar 1 UNK 0.1262
28 C16 -4.3976 2.1499 -0.4699 C.ar 1 UNK 0.1009
29 C17 -4.8369 3.1605 -1.4480 C.3 1 UNK -0.0176
30 H -1.8468 0.9768 2.5784 H 1 UNK 0.1768
31 H1 1.3985 -1.7229 -1.7975 H 1 UNK 0.0394
32 H2 1.3098 -0.0310 -2.3435 H 1 UNK 0.0394
33 H3 2.7194 1.6410 -1.4709 H 1 UNK 0.0658
34 H4 5.1029 -1.8114 1.0458 H 1 UNK 0.0658
35 H5 1.8909 -2.8132 -0.5300 H 1 UNK 0.0278
36 H6 2.6523 -2.9915 1.0325 H 1 UNK 0.0278
37 H7 3.5101 -3.4600 -0.4159 H 1 UNK 0.0278
38 H8 -3.8234 -2.7848 -0.1324 H 1 UNK 0.0643
39 H9 6.2506 2.6636 1.3417 H 1 UNK 0.1166
40 H10 7.0923 2.1643 -0.1401 H 1 UNK 0.1166
41 H11 -3.3900 -3.0555 -2.6113 H 1 UNK 0.0694
42 H12 -5.8237 2.9234 -1.7871 H 1 UNK 0.0294
43 H13 -4.1653 3.1662 -2.2810 H 1 UNK 0.0294
44 H14 -4.8407 4.1257 -0.9863 H 1 UNK 0.0294
@<TRIPOS>BOND
1 1 27 1
2 2 7 2
3 2 8 2
4 2 10 1
5 2 15 1
6 3 16 ar
7 3 25 ar
8 4 19 1
9 4 24 1
10 5 20 1
11 5 24 1
12 6 18 2
13 9 11 ar
14 9 26 ar
15 10 26 1
16 11 28 ar
17 12 13 1
18 12 14 ar
19 12 17 ar
20 13 18 1
21 14 21 ar
22 14 22 1
23 15 16 ar
24 15 23 ar
25 16 18 1
26 17 19 ar
27 19 20 ar
28 20 21 ar
29 23 25 ar
30 26 27 ar
31 27 28 ar
32 28 29 1
33 10 30 1
34 13 31 1
35 13 32 1
36 17 33 1
37 21 34 1
38 22 35 1
39 22 36 1
40 22 37 1
41 23 38 1
42 24 39 1
43 24 40 1
44 25 41 1
45 29 42 1
46 29 43 1
47 29 44 1
@<TRIPOS>MOLECULE
FDBD01402
63 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 8.0605 -0.2134 0.7379 O.3 1 UNK -0.5068
2 O1 -3.9374 -1.1972 1.6539 O.2 1 UNK -0.2753
3 O2 -5.8886 -0.4502 -1.2526 O.co2 1 UNK -0.5482
4 O3 -7.4130 -2.1141 -1.0165 O.co2 1 UNK -0.5482
5 N 0.4609 -1.0161 0.4678 N.4 1 UNK 0.2360
6 N1 -3.8363 -1.9050 -0.5499 N.am 1 UNK -0.3097
7 C 3.3492 -1.0028 -0.3329 C.3 1 UNK 0.0052
8 C1 2.8587 -1.1178 1.1583 C.3 1 UNK 0.0059
9 C2 2.2100 -0.3300 -1.1566 C.3 1 UNK -0.0027
10 C3 1.4559 -1.7633 1.2457 C.3 1 UNK -0.0284
11 C4 0.8282 -0.9640 -0.9501 C.3 1 UNK -0.0310
12 C5 4.6000 -0.1805 -0.4485 C.ar 1 UNK -0.0374
13 C6 3.6824 -2.3899 -0.9092 C.3 1 UNK -0.0549
14 C7 2.8535 0.2284 1.9095 C.3 1 UNK -0.0568
15 C8 -0.8687 -1.6028 0.6324 C.3 1 UNK -0.0202
16 C9 -1.9911 -0.5797 0.3758 C.3 1 UNK 0.0793
17 C10 5.7633 -0.5837 0.2070 C.ar 1 UNK -0.0165
18 C11 4.5987 0.9869 -1.2119 C.ar 1 UNK -0.0578
19 C12 -1.8502 0.6901 1.2412 C.3 1 UNK -0.0116
20 C13 -3.3539 -1.2518 0.5712 C.2 1 UNK 0.2218
21 C14 6.9253 0.1804 0.0990 C.ar 1 UNK 0.1171
22 C15 5.7605 1.7512 -1.3198 C.ar 1 UNK -0.0580
23 C16 6.9238 1.3478 -0.6644 C.ar 1 UNK -0.0202
24 C17 -2.6073 1.8737 0.6845 C.ar 1 UNK -0.0464
25 C18 -1.9817 2.7447 -0.2074 C.ar 1 UNK -0.0585
26 C19 -3.9314 2.0953 1.0629 C.ar 1 UNK -0.0585
27 C20 -5.1014 -2.6008 -0.5536 C.3 1 UNK 0.0512
28 C21 -2.6803 3.8372 -0.7213 C.ar 1 UNK -0.0615
29 C22 -4.6300 3.1879 0.5491 C.ar 1 UNK -0.0615
30 C23 -4.0046 4.0588 -0.3430 C.ar 1 UNK -0.0617
31 C24 -6.2548 -1.7193 -0.9583 C.2 1 UNK 0.0588
32 H 8.0615 -0.9976 1.2507 H 1 UNK 0.2921
33 H1 0.4395 -0.0601 0.8228 H 1 UNK 0.2034
34 H2 -3.2977 -1.8947 -1.3739 H 1 UNK 0.1491
35 H3 3.5744 -1.7501 1.6408 H 1 UNK 0.0358
36 H4 2.4598 -0.3998 -2.1947 H 1 UNK 0.0325
37 H5 2.1391 0.6816 -0.8153 H 1 UNK 0.0325
38 H6 1.5108 -2.7629 0.8680 H 1 UNK 0.0817
39 H7 1.1500 -1.7549 2.2710 H 1 UNK 0.0817
40 H8 0.0988 -0.3841 -1.4760 H 1 UNK 0.0815
41 H9 0.8628 -1.9666 -1.3223 H 1 UNK 0.0815
42 H10 2.8181 -3.0179 -0.8496 H 1 UNK 0.0238
43 H11 4.4806 -2.8274 -0.3468 H 1 UNK 0.0238
44 H12 3.9802 -2.2891 -1.9320 H 1 UNK 0.0238
45 H13 2.1463 0.8889 1.4529 H 1 UNK 0.0234
46 H14 3.8293 0.6651 1.8656 H 1 UNK 0.0234
47 H15 2.5813 0.0656 2.9314 H 1 UNK 0.0234
48 H16 -0.9611 -1.9723 1.6323 H 1 UNK 0.0822
49 H17 -0.9716 -2.3904 -0.0845 H 1 UNK 0.0822
50 H18 -1.9087 -0.2476 -0.6380 H 1 UNK 0.0450
51 H19 5.7643 -1.4474 0.7719 H 1 UNK 0.0657
52 H20 3.7380 1.2852 -1.6970 H 1 UNK 0.0620
53 H21 -0.8134 0.9472 1.3024 H 1 UNK 0.0322
54 H22 -2.2654 0.4690 2.2023 H 1 UNK 0.0322
55 H23 5.7594 2.6150 -1.8845 H 1 UNK 0.0619
56 H24 7.7835 1.9131 -0.7443 H 1 UNK 0.0654
57 H25 -1.0019 2.5808 -0.4871 H 1 UNK 0.0620
58 H26 -4.3942 1.4510 1.7230 H 1 UNK 0.0620
59 H27 -5.2876 -2.9759 0.4311 H 1 UNK 0.0523
60 H28 -5.0319 -3.3892 -1.2737 H 1 UNK 0.0523
61 H29 -2.2175 4.4815 -1.3813 H 1 UNK 0.0618
62 H30 -5.6097 3.3519 0.8291 H 1 UNK 0.0618
63 H31 -4.5215 4.8671 -0.7232 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 21 1
2 2 20 2
3 3 31 ar
4 4 31 ar
5 5 10 1
6 5 11 1
7 5 15 1
8 6 20 am
9 6 27 1
10 7 8 1
11 7 9 1
12 7 12 1
13 7 13 1
14 8 10 1
15 8 14 1
16 9 11 1
17 12 17 ar
18 12 18 ar
19 15 16 1
20 16 19 1
21 16 20 1
22 17 21 ar
23 18 22 ar
24 19 24 1
25 21 23 ar
26 22 23 ar
27 24 25 ar
28 24 26 ar
29 25 28 ar
30 26 29 ar
31 27 31 1
32 28 30 ar
33 29 30 ar
34 1 32 1
35 5 33 1
36 6 34 1
37 8 35 1
38 9 36 1
39 9 37 1
40 10 38 1
41 10 39 1
42 11 40 1
43 11 41 1
44 13 42 1
45 13 43 1
46 13 44 1
47 14 45 1
48 14 46 1
49 14 47 1
50 15 48 1
51 15 49 1
52 16 50 1
53 17 51 1
54 18 52 1
55 19 53 1
56 19 54 1
57 22 55 1
58 23 56 1
59 25 57 1
60 26 58 1
61 27 59 1
62 27 60 1
63 28 61 1
64 29 62 1
65 30 63 1
@<TRIPOS>MOLECULE
FDBD01403
53 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -4.1937 -5.1421 0.7067 Cl 1 UNK -0.0835
2 O 5.6532 0.3226 0.1038 O.3 1 UNK -0.3688
3 O1 8.8025 -1.3814 0.0017 O.co2 1 UNK -0.5474
4 O2 8.2300 0.6184 0.9293 O.co2 1 UNK -0.5474
5 N -0.7729 0.5533 -0.1388 N.4 1 UNK 0.2514
6 N1 2.0699 0.9566 -0.4771 N.4 1 UNK 0.2443
7 C 0.1146 -0.5544 -0.5134 C.3 1 UNK 0.0104
8 C1 -0.2373 1.8280 -0.6321 C.3 1 UNK 0.0104
9 C2 1.5340 -0.3188 0.0143 C.3 1 UNK 0.0096
10 C3 1.1817 2.0641 -0.1033 C.3 1 UNK 0.0096
11 C4 -2.1257 0.3284 -0.6441 C.3 1 UNK 0.0313
12 C5 3.4220 1.1816 0.0302 C.3 1 UNK -0.0075
13 C6 -2.6491 -1.0586 -0.3013 C.ar 1 UNK 0.0049
14 C7 -3.0941 1.4211 -0.2158 C.ar 1 UNK 0.0048
15 C8 4.3494 0.0545 -0.3955 C.3 1 UNK 0.0880
16 C9 -2.4224 -2.0946 -1.1844 C.ar 1 UNK -0.0515
17 C10 -3.3358 -1.2391 0.8821 C.ar 1 UNK -0.0515
18 C11 -4.1580 1.7299 -1.0389 C.ar 1 UNK -0.0529
19 C12 -2.8800 2.0704 0.9830 C.ar 1 UNK -0.0529
20 C13 -2.9033 -3.3658 -0.8707 C.ar 1 UNK -0.0429
21 C14 -3.8165 -2.5104 1.1961 C.ar 1 UNK -0.0429
22 C15 -5.0461 2.7314 -0.6464 C.ar 1 UNK -0.0613
23 C16 -3.7681 3.0719 1.3755 C.ar 1 UNK -0.0613
24 C17 -3.6002 -3.5738 0.3197 C.ar 1 UNK 0.0410
25 C18 -4.8512 3.4024 0.5608 C.ar 1 UNK -0.0617
26 C19 6.5669 -0.7089 -0.2436 C.3 1 UNK 0.0871
27 C20 7.9301 -0.3866 0.3025 C.2 1 UNK 0.0673
28 H -0.8205 0.5969 0.8792 H 1 UNK 0.2048
29 H1 2.1188 0.9136 -1.4950 H 1 UNK 0.2038
30 H2 0.1458 -0.6333 -1.5800 H 1 UNK 0.0868
31 H3 -0.2650 -1.4577 -0.0834 H 1 UNK 0.0868
32 H4 -0.8710 2.6252 -0.3038 H 1 UNK 0.0868
33 H5 -0.2035 1.7947 -1.7010 H 1 UNK 0.0868
34 H6 1.5117 -0.3007 1.0839 H 1 UNK 0.0868
35 H7 2.1639 -1.1110 -0.3327 H 1 UNK 0.0868
36 H8 1.5630 2.9742 -0.5170 H 1 UNK 0.0868
37 H9 1.1432 2.1267 0.9642 H 1 UNK 0.0868
38 H10 -2.0571 0.3779 -1.7108 H 1 UNK 0.0958
39 H11 3.3931 1.2282 1.0988 H 1 UNK 0.0837
40 H12 3.7917 2.1019 -0.3713 H 1 UNK 0.0837
41 H13 3.9951 -0.8731 0.0032 H 1 UNK 0.0613
42 H14 4.3749 -0.0125 -1.4631 H 1 UNK 0.0613
43 H15 -1.9055 -1.9315 -2.0626 H 1 UNK 0.0623
44 H16 -3.4912 -0.4464 1.5243 H 1 UNK 0.0623
45 H17 -4.2943 1.2280 -1.9303 H 1 UNK 0.0622
46 H18 -2.0761 1.8191 1.5793 H 1 UNK 0.0622
47 H19 -2.7435 -4.1525 -1.5193 H 1 UNK 0.0632
48 H20 -4.3321 -2.6642 2.0767 H 1 UNK 0.0632
49 H21 -5.8473 2.9759 -1.2492 H 1 UNK 0.0618
50 H22 -3.6239 3.5684 2.2687 H 1 UNK 0.0618
51 H23 -5.5082 4.1433 0.8513 H 1 UNK 0.0618
52 H24 6.6214 -0.7913 -1.3090 H 1 UNK 0.0622
53 H25 6.2293 -1.6350 0.1727 H 1 UNK 0.0622
@<TRIPOS>BOND
1 1 24 1
2 2 15 1
3 2 26 1
4 3 27 ar
5 4 27 ar
6 5 7 1
7 5 8 1
8 5 11 1
9 6 9 1
10 6 10 1
11 6 12 1
12 7 9 1
13 8 10 1
14 11 13 1
15 11 14 1
16 12 15 1
17 13 16 ar
18 13 17 ar
19 14 18 ar
20 14 19 ar
21 16 20 ar
22 17 21 ar
23 18 22 ar
24 19 23 ar
25 20 24 ar
26 21 24 ar
27 22 25 ar
28 23 25 ar
29 26 27 1
30 5 28 1
31 6 29 1
32 7 30 1
33 7 31 1
34 8 32 1
35 8 33 1
36 9 34 1
37 9 35 1
38 10 36 1
39 10 37 1
40 11 38 1
41 12 39 1
42 12 40 1
43 15 41 1
44 15 42 1
45 16 43 1
46 17 44 1
47 18 45 1
48 19 46 1
49 20 47 1
50 21 48 1
51 22 49 1
52 23 50 1
53 25 51 1
54 26 52 1
55 26 53 1
@<TRIPOS>MOLECULE
FDBD01404
160 163 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N 13.9686 -14.7365 0.1070 N.am 1 UNK -0.2815
2 C 14.4097 -13.7694 1.1004 C.3 1 UNK 0.1233
3 C1 13.1481 -15.7318 0.5205 C.2 1 UNK 0.2883
4 C2 14.4611 -14.7101 -1.2624 C.3 1 UNK 0.0159
5 C3 15.7422 -14.2389 1.6023 C.2 1 UNK 0.3281
6 C4 14.4683 -12.3118 0.5928 C.3 1 UNK -0.0238
7 C5 12.6932 -16.8257 -0.3694 C.2 1 UNK 0.2760
8 O 12.7577 -15.7583 1.6771 O.2 1 UNK -0.2666
9 C6 15.0564 -13.3379 -1.6351 C.3 1 UNK -0.0370
10 O1 16.7850 -13.8969 0.8332 O.3 1 UNK -0.4594
11 O2 15.8196 -14.8857 2.6347 O.2 1 UNK -0.2487
12 C7 14.2526 -12.2282 -0.9318 C.3 1 UNK -0.0494
13 C8 11.8792 -17.9847 0.1514 C.3 1 UNK 0.2399
14 O3 12.9807 -16.8206 -1.5554 O.2 1 UNK -0.2814
15 C9 18.0077 -14.6010 1.1237 C.3 1 UNK 0.1123
16 O4 12.1540 -19.1293 -0.6781 O.3 1 UNK -0.3387
17 C10 10.3778 -17.6210 0.0820 C.3 1 UNK 0.0183
18 O5 12.2568 -18.2803 1.5019 O.3 1 UNK -0.3583
19 C11 19.1477 -13.8240 0.4305 C.3 1 UNK -0.0060
20 C12 17.9646 -16.0229 0.5153 C.3 1 UNK 0.0438
21 C13 11.4117 -20.2988 -0.2878 C.3 1 UNK 0.0651
22 C14 9.5176 -18.8331 0.4862 C.3 1 UNK -0.0428
23 C15 10.0409 -16.4308 1.0009 C.3 1 UNK -0.0571
24 C16 20.5095 -14.5065 0.6751 C.3 1 UNK -0.0442
25 C17 18.8888 -13.6918 -1.0839 C.3 1 UNK -0.0590
26 C18 16.9741 -16.9730 1.1295 C.2 1 UNK 0.1433
27 C19 11.7816 -21.4478 -1.2459 C.3 1 UNK 0.0037
28 C20 9.8966 -20.0352 -0.3988 C.3 1 UNK -0.0260
29 C21 21.6562 -13.5521 0.2927 C.3 1 UNK -0.0381
30 C22 17.4330 -17.8118 2.2891 C.3 1 UNK 0.0332
31 O6 15.8433 -17.0801 0.6843 O.2 1 UNK -0.2967
32 C23 13.3059 -21.6996 -1.2249 C.3 1 UNK 0.0817
33 C24 23.0039 -14.2927 0.4244 C.3 1 UNK -0.0203
34 C25 21.6404 -12.3163 1.2148 C.3 1 UNK -0.0467
35 C26 18.7306 -18.4843 1.9442 C.2 1 UNK -0.0726
36 C27 17.6275 -16.9625 3.5585 C.3 1 UNK -0.0522
37 C28 13.7873 -22.5593 -2.3681 C.2 1 UNK -0.0442
38 O7 13.7249 -22.2048 0.0520 O.3 1 UNK -0.3754
39 C29 24.1915 -13.3143 0.5787 C.3 1 UNK 0.0954
40 C30 22.7079 -11.2910 0.7749 C.3 1 UNK -0.0129
41 C31 18.8047 -19.7734 1.6039 C.2 1 UNK -0.0449
42 C32 15.0158 -23.0838 -2.4117 C.2 1 UNK -0.0604
43 C33 12.8219 -22.8142 -3.4908 C.3 1 UNK -0.0411
44 C34 13.1380 -23.4856 0.3130 C.3 1 UNK 0.0372
45 C35 23.8461 -11.9406 -0.0416 C.3 1 UNK 0.1290
46 O8 25.3776 -13.8725 0.0016 O.3 1 UNK -0.3761
47 C36 20.1294 -20.3952 1.2660 C.3 1 UNK 0.1090
48 C37 17.5960 -20.6643 1.5373 C.3 1 UNK -0.0413
49 C38 16.0371 -22.8854 -1.3722 C.2 1 UNK -0.0617
50 O9 24.9778 -11.0587 -0.0060 O.3 1 UNK -0.4582
51 C39 20.1128 -21.0512 -0.1300 C.3 1 UNK 0.1457
52 O10 20.4671 -21.3643 2.2623 O.3 1 UNK -0.3845
53 C40 17.1779 -23.5774 -1.3802 C.2 1 UNK -0.0620
54 C41 21.5252 -21.3337 -0.5694 C.2 1 UNK 0.1674
55 O11 19.4212 -20.2180 -1.0696 O.3 1 UNK -0.3694
56 C42 18.2015 -23.3970 -0.3425 C.2 1 UNK -0.0654
57 C43 22.3033 -22.3501 0.2240 C.3 1 UNK 0.0179
58 O12 22.0188 -20.7536 -1.5234 O.2 1 UNK -0.2943
59 C44 19.1817 -20.9378 -2.2835 C.3 1 UNK 0.0375
60 C45 19.3242 -24.1190 -0.3507 C.2 1 UNK -0.0812
61 C46 21.7447 -23.7704 0.0101 C.3 1 UNK -0.0376
62 C47 23.7945 -22.3386 -0.1649 C.3 1 UNK -0.0556
63 C48 20.3773 -23.9292 0.7003 C.3 1 UNK -0.0248
64 C49 20.4087 -25.1663 1.6162 C.3 1 UNK -0.0589
65 C50 25.8272 -11.2586 -1.0216 C.2 1 UNK 0.3178
66 C51 27.0812 -10.4250 -0.9686 C.3 1 UNK 0.1107
67 C52 25.7823 -15.0358 0.7302 C.3 1 UNK 0.0370
68 O13 25.6199 -12.0489 -1.9303 O.2 1 UNK -0.2501
69 C53 28.0354 -10.7769 -2.1294 C.3 1 UNK 0.0618
70 C54 26.7230 -8.9288 -1.0829 C.3 1 UNK 0.0618
71 C55 27.8097 -10.6781 0.3666 C.3 1 UNK -0.0451
72 O14 28.4594 -12.1406 -2.0369 O.3 1 UNK -0.3938
73 O15 25.9464 -8.4954 0.0383 O.3 1 UNK -0.3938
74 H 13.6851 -13.7297 1.8867 H 1 UNK 0.0616
75 H1 13.6498 -14.9264 -1.9256 H 1 UNK 0.0465
76 H2 15.2371 -15.4417 -1.3489 H 1 UNK 0.0465
77 H3 15.4271 -11.9005 0.8302 H 1 UNK 0.0288
78 H4 13.6851 -11.7611 1.0706 H 1 UNK 0.0288
79 H5 15.0035 -13.2010 -2.6950 H 1 UNK 0.0280
80 H6 16.0789 -13.2934 -1.3231 H 1 UNK 0.0280
81 H7 14.5815 -11.2733 -1.2851 H 1 UNK 0.0266
82 H8 13.2124 -12.3546 -1.1485 H 1 UNK 0.0266
83 H9 18.1479 -14.6750 2.1819 H 1 UNK 0.0741
84 H10 10.1612 -17.3419 -0.9280 H 1 UNK 0.0355
85 H11 13.1996 -18.5066 1.5319 H 1 UNK 0.2132
86 H12 19.1746 -12.8433 0.8577 H 1 UNK 0.0334
87 H13 18.9388 -16.4531 0.6193 H 1 UNK 0.0378
88 H14 17.6492 -15.8932 -0.4989 H 1 UNK 0.0378
89 H15 11.6498 -20.5487 0.7250 H 1 UNK 0.0598
90 H16 8.4823 -18.5996 0.3498 H 1 UNK 0.0270
91 H17 9.6914 -19.0726 1.5145 H 1 UNK 0.0270
92 H18 10.2520 -16.6934 2.0165 H 1 UNK 0.0234
93 H19 9.0034 -16.1876 0.9037 H 1 UNK 0.0234
94 H20 10.6333 -15.5850 0.7206 H 1 UNK 0.0234
95 H21 20.5732 -15.3929 0.0792 H 1 UNK 0.0272
96 H22 20.5941 -14.7578 1.7117 H 1 UNK 0.0272
97 H23 18.8590 -14.6653 -1.5270 H 1 UNK 0.0234
98 H24 19.6748 -13.1201 -1.5315 H 1 UNK 0.0234
99 H25 17.9530 -13.1982 -1.2440 H 1 UNK 0.0234
100 H26 11.4811 -21.1884 -2.2395 H 1 UNK 0.0318
101 H27 11.2792 -22.3379 -0.9294 H 1 UNK 0.0318
102 H28 9.3592 -20.9012 -0.0730 H 1 UNK 0.0290
103 H29 9.6458 -19.8214 -1.4168 H 1 UNK 0.0290
104 H30 21.5276 -13.2284 -0.7190 H 1 UNK 0.0302
105 H31 16.6764 -18.5428 2.4843 H 1 UNK 0.0417
106 H32 13.7763 -20.7500 -1.3730 H 1 UNK 0.0644
107 H33 23.1581 -14.8873 -0.4517 H 1 UNK 0.0294
108 H34 22.9614 -14.9012 1.3035 H 1 UNK 0.0294
109 H35 21.8433 -12.6251 2.2190 H 1 UNK 0.0269
110 H36 20.6766 -11.8555 1.1547 H 1 UNK 0.0269
111 H37 19.5995 -17.9282 1.9712 H 1 UNK 0.0579
112 H38 18.3820 -16.2246 3.3818 H 1 UNK 0.0239
113 H39 17.9291 -17.5943 4.3676 H 1 UNK 0.0239
114 H40 16.7066 -16.4783 3.8083 H 1 UNK 0.0239
115 H41 24.3797 -13.1598 1.6206 H 1 UNK 0.0633
116 H42 23.1275 -10.8358 1.6476 H 1 UNK 0.0302
117 H43 22.2280 -10.5685 0.1484 H 1 UNK 0.0302
118 H44 15.2637 -23.6655 -3.2273 H 1 UNK 0.0618
119 H45 11.8961 -22.3189 -3.2845 H 1 UNK 0.0275
120 H46 12.6508 -23.8665 -3.5821 H 1 UNK 0.0275
121 H47 13.2312 -22.4387 -4.4053 H 1 UNK 0.0275
122 H48 13.4650 -23.8398 1.2683 H 1 UNK 0.0524
123 H49 13.4390 -24.1772 -0.4460 H 1 UNK 0.0524
124 H50 12.0717 -23.3963 0.3116 H 1 UNK 0.0524
125 H51 23.5534 -12.0970 -1.0588 H 1 UNK 0.0760
126 H52 20.8676 -19.6209 1.2474 H 1 UNK 0.0671
127 H53 16.7239 -20.1023 1.7990 H 1 UNK 0.0275
128 H54 17.7146 -21.4781 2.2218 H 1 UNK 0.0275
129 H55 17.4891 -21.0467 0.5437 H 1 UNK 0.0275
130 H56 15.8681 -22.1974 -0.6218 H 1 UNK 0.0618
131 H57 19.5839 -21.9801 -0.0822 H 1 UNK 0.0705
132 H58 19.7947 -22.0633 2.2745 H 1 UNK 0.2103
133 H59 17.3458 -24.2587 -2.1370 H 1 UNK 0.0617
134 H60 18.0504 -22.7012 0.4046 H 1 UNK 0.0615
135 H61 22.2039 -22.0814 1.2549 H 1 UNK 0.0376
136 H62 18.6656 -20.3067 -2.9765 H 1 UNK 0.0524
137 H63 18.5850 -21.8010 -2.0745 H 1 UNK 0.0524
138 H64 20.1155 -21.2437 -2.7069 H 1 UNK 0.0524
139 H65 19.4702 -24.8204 -1.0935 H 1 UNK 0.0575
140 H66 22.4298 -24.4824 0.4206 H 1 UNK 0.0277
141 H67 21.6206 -23.9359 -1.0397 H 1 UNK 0.0277
142 H68 23.8964 -22.6070 -1.1957 H 1 UNK 0.0236
143 H69 24.3266 -23.0419 0.4411 H 1 UNK 0.0236
144 H70 24.1959 -21.3589 -0.0101 H 1 UNK 0.0236
145 H71 20.1602 -23.0587 1.2835 H 1 UNK 0.0341
146 H72 20.6258 -26.0366 1.0328 H 1 UNK 0.0235
147 H73 19.4567 -25.2832 2.0905 H 1 UNK 0.0235
148 H74 21.1654 -25.0389 2.3619 H 1 UNK 0.0235
149 H75 26.6684 -15.4425 0.2893 H 1 UNK 0.0524
150 H76 25.0008 -15.7660 0.6989 H 1 UNK 0.0524
151 H77 25.9803 -14.7687 1.7472 H 1 UNK 0.0524
152 H78 28.8928 -10.1383 -2.0857 H 1 UNK 0.0569
153 H79 27.5177 -10.6386 -3.0556 H 1 UNK 0.0569
154 H80 26.1597 -8.7723 -1.9791 H 1 UNK 0.0569
155 H81 27.6313 -8.3637 -1.1046 H 1 UNK 0.0569
156 H82 28.0583 -11.7158 0.4462 H 1 UNK 0.0242
157 H83 27.1713 -10.4009 1.1793 H 1 UNK 0.0242
158 H84 28.7050 -10.0932 0.4009 H 1 UNK 0.0242
159 H85 28.9303 -12.2767 -1.1999 H 1 UNK 0.2094
160 H86 25.1181 -8.9991 0.0720 H 1 UNK 0.2094
@<TRIPOS>BOND
1 1 3 am
2 1 4 1
3 1 2 1
4 2 5 1
5 2 6 1
6 3 7 1
7 3 8 2
8 4 9 1
9 5 10 1
10 5 11 2
11 6 12 1
12 7 13 1
13 7 14 2
14 9 12 1
15 10 15 1
16 13 16 1
17 13 17 1
18 13 18 1
19 15 19 1
20 15 20 1
21 17 22 1
22 17 23 1
23 19 24 1
24 19 25 1
25 20 26 1
26 16 21 1
27 21 27 1
28 21 28 1
29 22 28 1
30 26 30 1
31 26 31 2
32 27 32 1
33 24 29 1
34 29 33 1
35 29 34 1
36 30 35 1
37 30 36 1
38 32 37 1
39 32 38 1
40 33 39 1
41 34 40 1
42 35 41 2
43 37 42 2
44 37 43 1
45 38 44 1
46 39 45 1
47 39 46 1
48 40 45 1
49 41 47 1
50 41 48 1
51 42 49 1
52 45 50 1
53 46 67 1
54 47 51 1
55 47 52 1
56 49 53 2
57 50 65 1
58 51 54 1
59 51 55 1
60 53 56 1
61 54 57 1
62 54 58 2
63 55 59 1
64 56 60 2
65 57 61 1
66 57 62 1
67 60 63 1
68 61 63 1
69 63 64 1
70 65 66 1
71 65 68 2
72 66 69 1
73 66 70 1
74 66 71 1
75 69 72 1
76 70 73 1
77 2 74 1
78 4 75 1
79 4 76 1
80 6 77 1
81 6 78 1
82 9 79 1
83 9 80 1
84 12 81 1
85 12 82 1
86 15 83 1
87 17 84 1
88 18 85 1
89 19 86 1
90 20 87 1
91 20 88 1
92 21 89 1
93 22 90 1
94 22 91 1
95 23 92 1
96 23 93 1
97 23 94 1
98 24 95 1
99 24 96 1
100 25 97 1
101 25 98 1
102 25 99 1
103 27 100 1
104 27 101 1
105 28 102 1
106 28 103 1
107 29 104 1
108 30 105 1
109 32 106 1
110 33 107 1
111 33 108 1
112 34 109 1
113 34 110 1
114 35 111 1
115 36 112 1
116 36 113 1
117 36 114 1
118 39 115 1
119 40 116 1
120 40 117 1
121 42 118 1
122 43 119 1
123 43 120 1
124 43 121 1
125 44 122 1
126 44 123 1
127 44 124 1
128 45 125 1
129 47 126 1
130 48 127 1
131 48 128 1
132 48 129 1
133 49 130 1
134 51 131 1
135 52 132 1
136 53 133 1
137 56 134 1
138 57 135 1
139 59 136 1
140 59 137 1
141 59 138 1
142 60 139 1
143 61 140 1
144 61 141 1
145 62 142 1
146 62 143 1
147 62 144 1
148 63 145 1
149 64 146 1
150 64 147 1
151 64 148 1
152 67 149 1
153 67 150 1
154 67 151 1
155 69 152 1
156 69 153 1
157 70 154 1
158 70 155 1
159 71 156 1
160 71 157 1
161 71 158 1
162 72 159 1
163 73 160 1
@<TRIPOS>MOLECULE
FDBD01405
53 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.9148 -1.5454 0.2370 S.O2 1 UNK -0.0016
2 O 1.1816 1.5794 -1.4616 O.2 1 UNK -0.2701
3 O1 -0.4349 3.2063 -0.1724 O.3 1 UNK -0.4943
4 O2 -3.0904 -2.7035 -0.0698 O.2 1 UNK -0.1693
5 O3 -4.6553 -1.4914 1.4882 O.2 1 UNK -0.1693
6 N 4.9246 -0.8800 -0.1001 N.4 1 UNK 0.2383
7 N1 1.2152 -0.5629 -0.5711 N.am 1 UNK -0.3059
8 N2 -4.7132 1.3217 0.8980 N.pl3 1 UNK -0.3564
9 C 3.5372 -0.4786 0.1708 C.3 1 UNK -0.0048
10 C1 3.2310 -1.1967 1.4868 C.3 1 UNK -0.0034
11 C2 4.5848 -1.4035 2.1569 C.3 1 UNK -0.0074
12 C3 5.5998 -0.8039 1.1979 C.3 1 UNK -0.0314
13 C4 2.5650 -0.8798 -0.9315 C.3 1 UNK 0.0548
14 C5 5.5841 -0.0432 -1.0952 C.3 1 UNK -0.0345
15 C6 7.0344 -0.4394 -1.2801 C.3 1 UNK -0.0245
16 C7 0.6212 0.6609 -0.8695 C.2 1 UNK 0.2478
17 C8 -0.7777 0.8439 -0.4042 C.ar 1 UNK 0.0801
18 C9 -2.9001 -0.1226 0.1229 C.ar 1 UNK 0.1096
19 C10 -1.5833 -0.2739 -0.3117 C.ar 1 UNK -0.0194
20 C11 -1.2335 2.1058 -0.0800 C.ar 1 UNK 0.1340
21 C12 -3.3839 1.1427 0.4557 C.ar 1 UNK 0.0532
22 C13 -2.5505 2.2569 0.3543 C.ar 1 UNK 0.0033
23 C14 -5.0950 -1.3462 -1.0769 C.3 1 UNK 0.0681
24 C15 -6.0675 -2.5032 -1.1288 C.3 1 UNK -0.0453
25 C16 0.3212 3.5568 0.9846 C.3 1 UNK 0.0788
26 H 4.9568 -1.8161 -0.5038 H 1 UNK 0.2037
27 H1 0.6845 -1.2395 -0.0917 H 1 UNK 0.1492
28 H2 -5.3149 0.5463 0.9754 H 1 UNK 0.1424
29 H3 -5.0381 2.2219 1.1289 H 1 UNK 0.1424
30 H4 3.4253 0.5843 0.2213 H 1 UNK 0.0867
31 H5 2.7582 -2.1380 1.2989 H 1 UNK 0.0322
32 H6 2.5630 -0.6322 2.1032 H 1 UNK 0.0322
33 H7 4.7762 -2.4462 2.3021 H 1 UNK 0.0319
34 H8 4.6273 -0.9446 3.1226 H 1 UNK 0.0319
35 H9 5.8187 0.2109 1.4570 H 1 UNK 0.0814
36 H10 6.5400 -1.3145 1.2109 H 1 UNK 0.0814
37 H11 2.8190 -0.3556 -1.8290 H 1 UNK 0.0518
38 H12 2.6373 -1.9371 -1.0794 H 1 UNK 0.0518
39 H13 5.5404 0.9770 -0.7757 H 1 UNK 0.0812
40 H14 5.0791 -0.1715 -2.0298 H 1 UNK 0.0812
41 H15 7.5580 -0.3180 -0.3549 H 1 UNK 0.0281
42 H16 7.4816 0.1825 -2.0272 H 1 UNK 0.0281
43 H17 7.0881 -1.4625 -1.5888 H 1 UNK 0.0281
44 H18 -1.2170 -1.2062 -0.5601 H 1 UNK 0.0646
45 H19 -2.9084 3.1930 0.6006 H 1 UNK 0.0673
46 H20 -4.5718 -1.2898 -2.0086 H 1 UNK 0.0501
47 H21 -5.6498 -0.4492 -0.8965 H 1 UNK 0.0501
48 H22 -5.5317 -3.4117 -1.3087 H 1 UNK 0.0245
49 H23 -6.7716 -2.3421 -1.9182 H 1 UNK 0.0245
50 H24 -6.5873 -2.5743 -0.1962 H 1 UNK 0.0245
51 H25 0.9011 4.4324 0.7799 H 1 UNK 0.0660
52 H26 0.9738 2.7490 1.2424 H 1 UNK 0.0660
53 H27 -0.3439 3.7520 1.7997 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 4 2
2 1 5 2
3 1 18 1
4 1 23 1
5 2 16 2
6 3 20 1
7 3 25 1
8 6 9 1
9 6 12 1
10 6 14 1
11 7 13 1
12 7 16 am
13 8 21 1
14 9 10 1
15 9 13 1
16 10 11 1
17 11 12 1
18 14 15 1
19 16 17 1
20 17 19 ar
21 17 20 ar
22 18 19 ar
23 18 21 ar
24 20 22 ar
25 21 22 ar
26 23 24 1
27 6 26 1
28 7 27 1
29 8 28 1
30 8 29 1
31 9 30 1
32 10 31 1
33 10 32 1
34 11 33 1
35 11 34 1
36 12 35 1
37 12 36 1
38 13 37 1
39 13 38 1
40 14 39 1
41 14 40 1
42 15 41 1
43 15 42 1
44 15 43 1
45 19 44 1
46 22 45 1
47 23 46 1
48 23 47 1
49 24 48 1
50 24 49 1
51 24 50 1
52 25 51 1
53 25 52 1
54 25 53 1
@<TRIPOS>MOLECULE
FDBD01406
99 105 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -4.8715 -1.1673 -0.9320 C.ar 1 UNK -0.0456
2 C1 -6.0271 -1.6451 -1.5535 C.ar 1 UNK -0.0189
3 C2 -6.1802 -3.0121 -1.8079 C.ar 1 UNK 0.1250
4 C3 -5.1620 -3.8983 -1.4436 C.ar 1 UNK 0.0172
5 C4 -4.0035 -3.4248 -0.8206 C.ar 1 UNK 0.0816
6 C5 -3.8623 -2.0575 -0.5571 C.ar 1 UNK 0.0426
7 N -3.0264 -4.2898 -0.4752 N.ar 1 UNK -0.2440
8 C6 -1.8991 -3.8691 0.1352 C.ar 1 UNK 0.1001
9 C7 -1.7300 -2.5204 0.4531 C.ar 1 UNK 0.0087
10 C8 -2.7097 -1.5958 0.0835 C.ar 1 UNK 0.1322
11 N1 0.3524 -4.5500 1.0725 N.ar 1 UNK -0.2421
12 C9 -0.8257 -4.8292 0.4722 C.ar 1 UNK 0.1268
13 S -0.9304 -6.5116 0.1283 S.2 1 UNK -0.0739
14 C10 0.5881 -6.8031 0.7826 C.ar 1 UNK -0.0007
15 C11 1.1589 -5.6209 1.2578 C.ar 1 UNK 0.0517
16 C12 -5.3173 -5.3899 -1.7272 C.3 1 UNK -0.0342
17 O -7.3356 -3.5036 -2.4206 O.3 1 UNK -0.4948
18 C13 -8.3325 -2.5193 -2.7224 C.3 1 UNK 0.0788
19 O1 -2.5496 -0.2314 0.3408 O.3 1 UNK -0.4881
20 C14 -0.3037 2.1617 1.0737 C.3 1 UNK 0.0502
21 C15 -1.6592 1.6494 1.5921 C.3 1 UNK -0.0039
22 C16 -1.6159 0.1193 1.3728 C.3 1 UNK 0.1017
23 C17 -0.1616 -0.2322 0.9760 C.3 1 UNK -0.0039
24 C18 0.6597 0.9976 1.3989 C.3 1 UNK 0.0501
25 C19 0.1055 3.5076 1.6326 C.2 1 UNK 0.2193
26 C20 1.9295 1.2321 0.6285 C.2 1 UNK 0.2178
27 O2 2.1362 0.6953 -0.4478 O.2 1 UNK -0.2755
28 N2 2.7572 2.1151 1.2145 N.am 1 UNK -0.3006
29 N3 -0.4551 4.6393 1.1438 N.am 1 UNK -0.3043
30 O3 0.9584 3.5481 2.5053 O.2 1 UNK -0.2753
31 C21 3.6959 2.8634 0.4076 C.3 1 UNK 0.1190
32 C22 5.0203 2.2628 0.0325 C.2 1 UNK 0.2558
33 N4 5.9520 3.0976 -0.4673 N.am 1 UNK -0.1879
34 O4 5.2019 1.0666 0.1907 O.2 1 UNK -0.2719
35 S1 7.3877 2.6067 -0.9165 S.O2 1 UNK 0.0481
36 O5 7.9929 1.8690 0.1752 O.2 1 UNK -0.1548
37 O6 8.0921 3.7304 -1.5037 O.2 1 UNK -0.1548
38 C23 6.9333 1.4431 -2.2177 C.3 1 UNK 0.0960
39 C24 3.0620 3.9880 -0.4315 C.3 1 UNK 0.0094
40 C25 3.7254 4.3097 0.9258 C.3 1 UNK -0.0137
41 C26 3.8148 4.7880 -1.4550 C.2 1 UNK -0.0823
42 C27 3.3715 5.9705 -1.8962 C.2 1 UNK -0.0876
43 C28 2.0685 6.5976 -1.4700 C.3 1 UNK -0.0347
44 C29 1.9092 6.7017 0.0618 C.3 1 UNK -0.0482
45 C30 0.4122 6.8231 0.4119 C.3 1 UNK -0.0369
46 C31 0.0455 5.9224 1.6107 C.3 1 UNK 0.0144
47 C32 -1.5242 4.5536 0.1630 C.3 1 UNK 0.0031
48 C33 7.9306 1.5235 -3.3871 C.3 1 UNK -0.0272
49 C34 6.5507 2.2021 -3.5007 C.3 1 UNK -0.0272
50 C35 2.5304 -5.5104 1.9156 C.3 1 UNK -0.0038
51 C36 2.5854 -6.4083 3.1656 C.3 1 UNK -0.0572
52 C37 3.6237 -5.9360 0.9182 C.3 1 UNK -0.0572
53 H -4.7631 -0.1573 -0.7498 H 1 UNK 0.0626
54 H1 -6.7726 -0.9858 -1.8267 H 1 UNK 0.0654
55 H2 -0.8860 -2.2082 0.9583 H 1 UNK 0.0676
56 H3 1.0385 -7.7305 0.8274 H 1 UNK 0.0712
57 H4 -6.2587 -5.5661 -2.2042 H 1 UNK 0.0279
58 H5 -5.2764 -5.9341 -0.8068 H 1 UNK 0.0279
59 H6 -4.5256 -5.7152 -2.3693 H 1 UNK 0.0279
60 H7 -9.1723 -2.9929 -3.1865 H 1 UNK 0.0660
61 H8 -7.9224 -1.7886 -3.3879 H 1 UNK 0.0660
62 H9 -8.6472 -2.0415 -1.8182 H 1 UNK 0.0660
63 H10 -0.3184 2.3864 0.0277 H 1 UNK 0.0403
64 H11 -2.4637 2.0865 1.0384 H 1 UNK 0.0308
65 H12 -1.8209 1.9050 2.6185 H 1 UNK 0.0308
66 H13 -1.8908 -0.4265 2.2511 H 1 UNK 0.0733
67 H14 -0.0857 -0.3934 -0.0791 H 1 UNK 0.0308
68 H15 0.1819 -1.1316 1.4429 H 1 UNK 0.0308
69 H16 0.9780 0.8861 2.4143 H 1 UNK 0.0403
70 H17 2.7244 2.2517 2.1889 H 1 UNK 0.1497
71 H18 5.7305 4.0527 -0.5568 H 1 UNK 0.1762
72 H19 6.5013 0.6534 -1.6392 H 1 UNK 0.0554
73 H20 2.1255 3.9805 -0.9491 H 1 UNK 0.0369
74 H21 4.6492 4.8488 0.9555 H 1 UNK 0.0297
75 H22 3.4117 4.7981 1.8246 H 1 UNK 0.0297
76 H23 4.7009 4.4144 -1.8294 H 1 UNK 0.0573
77 H24 3.9584 6.4859 -2.5707 H 1 UNK 0.0569
78 H25 1.2651 6.0048 -1.8548 H 1 UNK 0.0307
79 H26 2.0571 7.5952 -1.8568 H 1 UNK 0.0307
80 H27 2.4306 7.5658 0.4174 H 1 UNK 0.0269
81 H28 2.3155 5.8267 0.5245 H 1 UNK 0.0269
82 H29 -0.1698 6.5293 -0.4365 H 1 UNK 0.0280
83 H30 0.2069 7.8395 0.6759 H 1 UNK 0.0280
84 H31 -0.7097 6.4041 2.1960 H 1 UNK 0.0464
85 H32 0.9209 5.7593 2.2040 H 1 UNK 0.0464
86 H33 -1.7396 3.5255 -0.0409 H 1 UNK 0.0428
87 H34 -1.2196 5.0400 -0.7400 H 1 UNK 0.0428
88 H35 -2.4005 5.0321 0.5478 H 1 UNK 0.0428
89 H36 8.1471 0.6506 -3.9668 H 1 UNK 0.0285
90 H37 8.9446 1.8472 -3.4963 H 1 UNK 0.0285
91 H38 6.4766 3.2695 -3.4891 H 1 UNK 0.0285
92 H39 5.7381 2.1535 -4.1951 H 1 UNK 0.0285
93 H40 2.6978 -4.4946 2.2071 H 1 UNK 0.0359
94 H41 2.4187 -7.4262 2.8812 H 1 UNK 0.0236
95 H42 1.8287 -6.1028 3.8577 H 1 UNK 0.0236
96 H43 3.5470 -6.3197 3.6264 H 1 UNK 0.0236
97 H44 3.4614 -6.9516 0.6230 H 1 UNK 0.0236
98 H45 4.5837 -5.8486 1.3826 H 1 UNK 0.0236
99 H46 3.5857 -5.3035 0.0560 H 1 UNK 0.0236
@<TRIPOS>BOND
1 1 2 ar
2 6 1 ar
3 2 3 ar
4 4 3 ar
5 3 17 1
6 5 4 ar
7 4 16 1
8 6 5 ar
9 5 7 ar
10 8 7 ar
11 9 8 ar
12 8 12 1
13 10 9 ar
14 10 6 ar
15 19 10 1
16 12 11 ar
17 11 15 ar
18 12 13 ar
19 13 14 ar
20 14 15 ar
21 15 50 1
22 17 18 1
23 22 19 1
24 21 20 1
25 20 24 1
26 20 25 1
27 21 22 1
28 22 23 1
29 23 24 1
30 24 26 1
31 25 29 am
32 25 30 2
33 26 27 2
34 26 28 am
35 28 31 1
36 29 47 1
37 31 32 1
38 31 39 1
39 31 40 1
40 32 33 am
41 32 34 2
42 33 35 1
43 35 36 2
44 35 37 2
45 35 38 1
46 38 48 1
47 38 49 1
48 39 40 1
49 39 41 1
50 41 42 2
51 42 43 1
52 43 44 1
53 44 45 1
54 45 46 1
55 46 29 1
56 49 48 1
57 50 51 1
58 50 52 1
59 1 53 1
60 2 54 1
61 9 55 1
62 14 56 1
63 16 57 1
64 16 58 1
65 16 59 1
66 18 60 1
67 18 61 1
68 18 62 1
69 20 63 1
70 21 64 1
71 21 65 1
72 22 66 1
73 23 67 1
74 23 68 1
75 24 69 1
76 28 70 1
77 33 71 1
78 38 72 1
79 39 73 1
80 40 74 1
81 40 75 1
82 41 76 1
83 42 77 1
84 43 78 1
85 43 79 1
86 44 80 1
87 44 81 1
88 45 82 1
89 45 83 1
90 46 84 1
91 46 85 1
92 47 86 1
93 47 87 1
94 47 88 1
95 48 89 1
96 48 90 1
97 49 91 1
98 49 92 1
99 50 93 1
100 51 94 1
101 51 95 1
102 51 96 1
103 52 97 1
104 52 98 1
105 52 99 1
@<TRIPOS>MOLECULE
FDBD01407
53 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 9.1412 -19.8854 0.9037 C.ar 1 UNK -0.0160
2 C1 8.0616 -19.3519 -0.0318 C.3 1 UNK 0.1125
3 H 8.4966 -18.6559 -0.7183 H 1 UNK 0.0673
4 C2 7.4451 -20.5072 -0.8475 C.3 1 UNK 0.1137
5 H1 7.0192 -21.2278 -0.1811 H 1 UNK 0.0649
6 O 8.4596 -21.1363 -1.6357 O.3 1 UNK -0.3862
7 H2 8.8482 -20.4859 -2.2414 H 1 UNK 0.2100
8 C3 6.3514 -19.9437 -1.7746 C.3 1 UNK 0.1121
9 H3 6.7976 -19.3017 -2.5051 H 1 UNK 0.0647
10 O1 5.6838 -21.0202 -2.4389 O.3 1 UNK -0.3865
11 H4 5.2778 -21.6047 -1.7798 H 1 UNK 0.2100
12 C4 5.3361 -19.1423 -0.9375 C.3 1 UNK 0.1117
13 H5 4.8176 -19.7950 -0.2667 H 1 UNK 0.0647
14 O2 4.3916 -18.5191 -1.8122 O.3 1 UNK -0.3865
15 H6 4.8580 -17.9263 -2.4221 H 1 UNK 0.2100
16 C5 6.0889 -18.0672 -0.1271 C.3 1 UNK 0.1108
17 H7 6.5922 -17.4144 -0.8093 H 1 UNK 0.0646
18 C6 5.0875 -17.2632 0.7226 C.3 1 UNK 0.0729
19 H8 4.3235 -16.8628 0.0894 H 1 UNK 0.0584
20 H9 4.6441 -17.9058 1.4543 H 1 UNK 0.0584
21 O3 5.7710 -16.1929 1.3798 O.3 1 UNK -0.3924
22 H10 6.4636 -16.5557 1.9538 H 1 UNK 0.2095
23 O4 7.0557 -18.6792 0.7365 O.3 1 UNK -0.3612
24 C7 10.3991 -19.2789 0.9144 C.ar 1 UNK -0.0512
25 H11 10.5853 -18.4687 0.3029 H 1 UNK 0.0624
26 C8 11.4058 -19.7666 1.7510 C.ar 1 UNK -0.0244
27 C9 12.7727 -19.0893 1.7451 C.3 1 UNK -0.0010
28 H12 12.6696 -18.0787 1.4090 H 1 UNK 0.0362
29 H13 13.1784 -19.0951 2.7352 H 1 UNK 0.0362
30 C10 13.7074 -19.8450 0.8080 C.ar 1 UNK -0.0428
31 C11 14.8947 -20.3920 1.3010 C.ar 1 UNK -0.0548
32 H14 15.1346 -20.2912 2.2996 H 1 UNK 0.0622
33 C12 15.7569 -21.0759 0.4397 C.ar 1 UNK -0.0197
34 H15 16.6302 -21.4858 0.8062 H 1 UNK 0.0654
35 C13 15.4417 -21.2076 -0.9175 C.ar 1 UNK 0.1205
36 O5 16.3073 -21.8573 -1.7984 O.3 1 UNK -0.4922
37 C14 17.5428 -22.2967 -1.2208 C.3 1 UNK 0.0868
38 H16 18.0579 -21.4589 -0.7992 H 1 UNK 0.0694
39 H17 17.3425 -23.0147 -0.4532 H 1 UNK 0.0694
40 C15 18.4171 -22.9416 -2.3116 C.3 1 UNK -0.0307
41 H18 18.6175 -22.2234 -3.0790 H 1 UNK 0.0262
42 H19 19.3398 -23.2704 -1.8810 H 1 UNK 0.0262
43 H20 17.9016 -23.7793 -2.7329 H 1 UNK 0.0262
44 C16 14.2424 -20.6771 -1.3997 C.ar 1 UNK -0.0197
45 H21 13.9936 -20.7916 -2.3947 H 1 UNK 0.0654
46 C17 13.3785 -19.9925 -0.5417 C.ar 1 UNK -0.0548
47 H22 12.4976 -19.5958 -0.9047 H 1 UNK 0.0622
48 C18 11.1531 -20.8639 2.5801 C.ar 1 UNK 0.0445
49 Cl 12.4099 -21.4959 3.6228 Cl 1 UNK -0.0832
50 C19 9.8901 -21.4624 2.5787 C.ar 1 UNK -0.0428
51 H23 9.7010 -22.2678 3.1956 H 1 UNK 0.0632
52 C20 8.8830 -20.9721 1.7435 C.ar 1 UNK -0.0546
53 H24 7.9495 -21.4120 1.7468 H 1 UNK 0.0622
@<TRIPOS>BOND
1 1 52 ar
2 1 24 ar
3 52 50 ar
4 50 48 ar
5 48 26 ar
6 48 49 1
7 26 24 ar
8 26 27 1
9 27 30 1
10 30 46 ar
11 30 31 ar
12 46 44 ar
13 44 35 ar
14 35 33 ar
15 35 36 1
16 33 31 ar
17 36 37 1
18 37 40 1
19 1 2 1
20 2 23 1
21 2 4 1
22 23 16 1
23 16 12 1
24 16 18 1
25 12 8 1
26 12 14 1
27 8 4 1
28 8 10 1
29 4 6 1
30 18 21 1
31 52 53 1
32 50 51 1
33 24 25 1
34 27 29 1
35 27 28 1
36 46 47 1
37 44 45 1
38 33 34 1
39 31 32 1
40 37 39 1
41 37 38 1
42 40 43 1
43 40 42 1
44 40 41 1
45 2 3 1
46 16 17 1
47 12 13 1
48 8 9 1
49 4 5 1
50 6 7 1
51 14 15 1
52 10 11 1
53 18 20 1
54 18 19 1
55 21 22 1
@<TRIPOS>MOLECULE
FDBD01408
49 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.0261 2.8051 1.0211 O.3 1 UNK -0.3885
2 O1 -0.8923 -0.7763 -1.9706 O.2 1 UNK -0.2693
3 N -2.2709 -0.5611 -0.1259 N.am 1 UNK -0.2777
4 N1 0.1756 -2.9271 -0.4040 N.4 1 UNK 0.2278
5 N2 -2.8168 2.5725 -1.4439 N.1 1 UNK -0.1946
6 C 1.2337 -0.7719 0.0768 C.3 1 UNK 0.0252
7 C1 2.2763 1.4850 0.5599 C.3 1 UNK 0.0673
8 C2 3.6114 -0.6147 0.9450 C.3 1 UNK -0.0375
9 C3 3.0822 0.1329 -1.4053 C.3 1 UNK -0.0375
10 C4 0.9764 0.6628 0.5909 C.3 1 UNK -0.0127
11 C5 2.3079 -1.4325 0.9737 C.3 1 UNK -0.0387
12 C6 1.7805 -0.6875 -1.3685 C.3 1 UNK -0.0387
13 C7 3.3269 0.8064 1.4553 C.3 1 UNK -0.0211
14 C8 2.8002 1.5507 -0.8849 C.3 1 UNK -0.0211
15 C9 4.1298 -0.5393 -0.5012 C.3 1 UNK -0.0471
16 C10 -0.0608 -1.5883 0.1082 C.3 1 UNK 0.0592
17 C11 -2.5832 -0.7645 1.2654 C.3 1 UNK 0.0307
18 C12 -4.0153 -0.3789 1.5017 C.3 1 UNK -0.0180
19 C13 -2.9115 0.3791 2.1858 C.3 1 UNK -0.0294
20 C14 -4.5924 0.0260 0.1727 C.3 1 UNK -0.0164
21 C15 -1.1025 -0.9390 -0.7676 C.2 1 UNK 0.2655
22 C16 -3.4053 0.0846 -0.8172 C.3 1 UNK 0.1137
23 C17 -3.0761 1.4758 -1.1676 C.1 1 UNK 0.0851
24 H 1.6952 2.7720 1.9323 H 1 UNK 0.2102
25 H1 0.8784 -3.3919 0.1709 H 1 UNK 0.2002
26 H2 0.5079 -2.8691 -1.3666 H 1 UNK 0.2002
27 H3 -0.6935 -3.4603 -0.3759 H 1 UNK 0.2002
28 H4 4.3455 -1.0821 1.5675 H 1 UNK 0.0302
29 H5 3.4501 0.1827 -2.4088 H 1 UNK 0.0302
30 H6 0.6121 0.6171 1.5959 H 1 UNK 0.0300
31 H7 0.2529 1.1335 -0.0415 H 1 UNK 0.0300
32 H8 2.5049 -2.4217 0.6166 H 1 UNK 0.0275
33 H9 1.9443 -1.4689 1.9794 H 1 UNK 0.0275
34 H10 1.0505 -0.2180 -1.9943 H 1 UNK 0.0275
35 H11 1.9853 -1.6774 -1.7194 H 1 UNK 0.0275
36 H12 2.9583 0.7557 2.4585 H 1 UNK 0.0296
37 H13 4.2318 1.3769 1.4302 H 1 UNK 0.0296
38 H14 3.7037 2.1234 -0.9087 H 1 UNK 0.0296
39 H15 2.0618 2.0130 -1.5061 H 1 UNK 0.0296
40 H16 4.3235 -1.5287 -0.8595 H 1 UNK 0.0271
41 H17 5.0303 0.0383 -0.5202 H 1 UNK 0.0271
42 H18 -0.3985 -1.6334 1.1225 H 1 UNK 0.0954
43 H19 -1.9083 -1.5831 1.4044 H 1 UNK 0.0504
44 H20 -4.9333 -0.7425 1.9141 H 1 UNK 0.0320
45 H21 -2.6898 1.3837 1.8915 H 1 UNK 0.0286
46 H22 -2.6781 0.6253 3.2006 H 1 UNK 0.0286
47 H23 -5.0591 0.9859 0.2486 H 1 UNK 0.0296
48 H24 -5.3378 -0.6682 -0.1550 H 1 UNK 0.0296
49 H25 -3.6419 -0.4115 -1.7352 H 1 UNK 0.0659
@<TRIPOS>BOND
1 1 7 1
2 2 21 2
3 3 17 1
4 3 21 am
5 3 22 1
6 4 16 1
7 5 23 3
8 6 10 1
9 6 11 1
10 6 12 1
11 6 16 1
12 7 10 1
13 7 13 1
14 7 14 1
15 8 11 1
16 8 13 1
17 8 15 1
18 9 12 1
19 9 14 1
20 9 15 1
21 16 21 1
22 17 18 1
23 17 19 1
24 18 19 1
25 18 20 1
26 20 22 1
27 22 23 1
28 1 24 1
29 4 25 1
30 4 26 1
31 4 27 1
32 8 28 1
33 9 29 1
34 10 30 1
35 10 31 1
36 11 32 1
37 11 33 1
38 12 34 1
39 12 35 1
40 13 36 1
41 13 37 1
42 14 38 1
43 14 39 1
44 15 40 1
45 15 41 1
46 16 42 1
47 17 43 1
48 18 44 1
49 19 45 1
50 19 46 1
51 20 47 1
52 20 48 1
53 22 49 1
@<TRIPOS>MOLECULE
FDBD01409
91 95 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.7351 2.2499 0.7044 O.3 1 UNK -0.3713
2 O1 6.7687 3.5689 -1.4660 O.3 1 UNK -0.3918
3 O2 0.2457 -5.7059 0.2847 O.3 1 UNK -0.3918
4 N -5.9918 0.9976 -0.4883 N.4 1 UNK 0.2369
5 N1 3.1931 0.0111 0.6521 N.4 1 UNK 0.2403
6 C -6.6540 0.8232 0.8088 C.3 1 UNK -0.0318
7 C1 -6.8848 1.4195 -1.5687 C.3 1 UNK -0.0318
8 C2 -8.0140 0.1186 0.8142 C.3 1 UNK -0.0125
9 C3 -7.4500 0.2026 -2.3068 C.3 1 UNK -0.0125
10 C4 -8.1313 -1.0500 -0.1590 C.3 1 UNK -0.0481
11 C5 -8.5197 -0.5907 -1.5622 C.3 1 UNK -0.0481
12 C6 -4.8563 1.9111 -0.3480 C.3 1 UNK -0.0079
13 C7 -3.8242 1.3410 0.6119 C.3 1 UNK 0.0879
14 C8 3.2622 -1.0235 -0.2266 C.3 1 UNK -0.0147
15 C9 4.0331 1.0276 0.2917 C.3 1 UNK -0.0171
16 C10 4.1755 -0.6779 -1.1959 C.3 1 UNK 0.0075
17 C11 4.6716 0.6181 -0.8809 C.3 1 UNK 0.0121
18 C12 2.3320 0.0434 1.8389 C.3 1 UNK -0.0285
19 C13 0.9927 0.6264 1.5387 C.3 1 UNK -0.0006
20 C14 2.4815 -2.2354 -0.0940 C.3 1 UNK 0.0025
21 C15 4.2830 2.2653 0.8950 C.3 1 UNK -0.0070
22 C16 5.6056 1.4848 -1.4827 C.3 1 UNK -0.0185
23 C17 4.5748 -1.5000 -2.3589 C.3 1 UNK -0.0568
24 C18 -1.5046 1.7137 0.9807 C.3 1 UNK 0.0590
25 C19 0.8935 1.7909 0.7773 C.3 1 UNK -0.0430
26 C20 -0.1609 0.0074 2.0203 C.3 1 UNK -0.0430
27 C21 5.8655 2.7259 -0.8904 C.3 1 UNK 0.0559
28 C22 5.2133 3.1082 0.2801 C.3 1 UNK -0.0218
29 C23 -0.3594 2.3364 0.4975 C.3 1 UNK -0.0262
30 C24 -1.4137 0.5530 1.7402 C.3 1 UNK -0.0262
31 C25 2.9922 -3.3127 0.6248 C.3 1 UNK -0.0428
32 C26 1.2242 -2.3170 -0.6865 C.3 1 UNK -0.0428
33 C27 2.2399 -4.4804 0.7522 C.3 1 UNK -0.0264
34 C28 0.4718 -3.4847 -0.5590 C.3 1 UNK -0.0264
35 C29 0.9797 -4.5664 0.1603 C.3 1 UNK 0.0553
36 H 7.1302 3.1576 -2.2667 H 1 UNK 0.2098
37 H1 0.7406 -6.3535 0.8106 H 1 UNK 0.2098
38 H2 -5.6593 0.0753 -0.7698 H 1 UNK 0.2034
39 H3 2.5689 -0.0240 1.4580 H 1 UNK 0.2039
40 H4 -6.7944 1.7961 1.2314 H 1 UNK 0.0814
41 H5 -6.0069 0.1755 1.3626 H 1 UNK 0.0814
42 H6 -6.3385 2.0272 -2.2594 H 1 UNK 0.0814
43 H7 -7.6965 1.9756 -1.1481 H 1 UNK 0.0814
44 H8 -8.7635 0.8392 0.5614 H 1 UNK 0.0317
45 H9 -8.1375 -0.2916 1.7947 H 1 UNK 0.0317
46 H10 -6.6368 -0.4604 -2.5167 H 1 UNK 0.0317
47 H11 -7.9325 0.5914 -3.1791 H 1 UNK 0.0317
48 H12 -8.8779 -1.7262 0.2019 H 1 UNK 0.0267
49 H13 -7.1747 -1.5255 -0.2205 H 1 UNK 0.0267
50 H14 -8.7511 -1.4594 -2.1424 H 1 UNK 0.0267
51 H15 -9.3487 0.0742 -1.4376 H 1 UNK 0.0267
52 H16 -5.2051 2.8501 0.0282 H 1 UNK 0.0837
53 H17 -4.3995 2.0422 -1.3066 H 1 UNK 0.0837
54 H18 -4.2654 1.2086 1.5777 H 1 UNK 0.0613
55 H19 -3.4785 0.3937 0.2542 H 1 UNK 0.0613
56 H20 2.8539 -1.9948 -0.4129 H 1 UNK 0.0857
57 H21 3.9252 1.7990 1.0253 H 1 UNK 0.0854
58 H22 4.4446 -1.2958 -2.0270 H 1 UNK 0.0357
59 H23 5.3124 0.6292 -1.7377 H 1 UNK 0.0361
60 H24 2.8056 0.6355 2.5939 H 1 UNK 0.0817
61 H25 2.1883 -0.9633 2.1717 H 1 UNK 0.0817
62 H26 0.9558 0.3957 0.4945 H 1 UNK 0.0352
63 H27 1.8987 -3.1193 0.0611 H 1 UNK 0.0356
64 H28 4.6324 2.0729 1.8879 H 1 UNK 0.0321
65 H29 3.3540 2.7921 0.8300 H 1 UNK 0.0321
66 H30 5.2573 1.6790 -2.4756 H 1 UNK 0.0295
67 H31 6.5340 0.9605 -1.3929 H 1 UNK 0.0295
68 H32 5.2867 -0.9614 -2.9488 H 1 UNK 0.0234
69 H33 3.7126 -1.7199 -2.9531 H 1 UNK 0.0234
70 H34 5.0140 -2.4135 -2.0160 H 1 UNK 0.0234
71 H35 -0.5777 1.2698 1.2787 H 1 UNK 0.0596
72 H36 1.3580 1.5848 -0.1643 H 1 UNK 0.0271
73 H37 1.3509 2.5315 1.3996 H 1 UNK 0.0271
74 H38 -0.0706 -0.0280 3.0859 H 1 UNK 0.0271
75 H39 -0.1763 -0.9257 1.4968 H 1 UNK 0.0271
76 H40 5.0779 2.1892 -0.4041 H 1 UNK 0.0593
77 H41 5.9767 3.2988 1.0052 H 1 UNK 0.0292
78 H42 4.6080 3.9283 -0.0454 H 1 UNK 0.0292
79 H43 -0.3589 3.3322 0.8890 H 1 UNK 0.0290
80 H44 -0.4465 2.2300 -0.5636 H 1 UNK 0.0290
81 H45 -1.9719 -0.2001 1.2243 H 1 UNK 0.0290
82 H46 -1.7748 0.8548 2.7011 H 1 UNK 0.0290
83 H47 3.1864 -2.9596 1.6160 H 1 UNK 0.0271
84 H48 3.8344 -3.6227 0.0421 H 1 UNK 0.0271
85 H49 1.3643 -2.1516 -1.7343 H 1 UNK 0.0271
86 H50 0.6494 -1.5919 -0.1492 H 1 UNK 0.0271
87 H51 2.1008 -4.6454 1.8002 H 1 UNK 0.0290
88 H52 2.8149 -5.2035 0.2124 H 1 UNK 0.0290
89 H53 0.2777 -3.8369 -1.5505 H 1 UNK 0.0290
90 H54 -0.3685 -3.1733 0.0256 H 1 UNK 0.0290
91 H55 0.2985 -5.2676 -0.2747 H 1 UNK 0.0593
@<TRIPOS>BOND
1 1 13 1
2 1 24 1
3 2 27 1
4 3 35 1
5 4 6 1
6 4 7 1
7 4 12 1
8 5 14 1
9 5 15 1
10 5 18 1
11 6 8 1
12 7 9 1
13 8 10 1
14 9 11 1
15 10 11 1
16 12 13 1
17 14 16 1
18 14 20 1
19 15 17 1
20 15 21 1
21 16 17 1
22 16 23 1
23 17 22 1
24 18 19 1
25 19 25 1
26 19 26 1
27 20 31 1
28 20 32 1
29 21 28 1
30 22 27 1
31 24 29 1
32 24 30 1
33 25 29 1
34 26 30 1
35 27 28 1
36 31 33 1
37 32 34 1
38 33 35 1
39 34 35 1
40 2 36 1
41 3 37 1
42 4 38 1
43 5 39 1
44 6 40 1
45 6 41 1
46 7 42 1
47 7 43 1
48 8 44 1
49 8 45 1
50 9 46 1
51 9 47 1
52 10 48 1
53 10 49 1
54 11 50 1
55 11 51 1
56 12 52 1
57 12 53 1
58 13 54 1
59 13 55 1
60 14 56 1
61 15 57 1
62 16 58 1
63 17 59 1
64 18 60 1
65 18 61 1
66 19 62 1
67 20 63 1
68 21 64 1
69 21 65 1
70 22 66 1
71 22 67 1
72 23 68 1
73 23 69 1
74 23 70 1
75 24 71 1
76 25 72 1
77 25 73 1
78 26 74 1
79 26 75 1
80 27 76 1
81 28 77 1
82 28 78 1
83 29 79 1
84 29 80 1
85 30 81 1
86 30 82 1
87 31 83 1
88 31 84 1
89 32 85 1
90 32 86 1
91 33 87 1
92 33 88 1
93 34 89 1
94 34 90 1
95 35 91 1
@<TRIPOS>MOLECULE
FDBD01410
228 237 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
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2 O -9.6287 6.3746 -0.2214 O.3 1 UNK -0.4534
3 C1 -8.7969 7.0267 0.7475 C.3 1 UNK 0.2315
4 H -7.7635 6.9647 0.4771 H 1 UNK 0.1084
5 O1 -8.9660 6.4033 2.0276 O.3 1 UNK -0.3313
6 C2 -8.1176 7.0233 2.9997 C.3 1 UNK 0.1140
7 H1 -7.1090 7.0569 2.6439 H 1 UNK 0.0647
8 C3 -8.1826 6.2048 4.3026 C.3 1 UNK 0.0731
9 H2 -9.0842 6.4447 4.8265 H 1 UNK 0.0584
10 H3 -8.1696 5.1610 4.0676 H 1 UNK 0.0584
11 O2 -7.0579 6.5200 5.1281 O.3 1 UNK -0.3924
12 H4 -6.2390 6.3034 4.6554 H 1 UNK 0.2095
13 C4 -8.6085 8.4624 3.2608 C.3 1 UNK 0.1120
14 H5 -9.6112 8.4178 3.6317 H 1 UNK 0.0647
15 O3 -7.7694 9.1016 4.2267 O.3 1 UNK -0.3865
16 H6 -6.8607 9.1415 3.8896 H 1 UNK 0.2100
17 C5 -8.5724 9.2744 1.9523 C.3 1 UNK 0.1155
18 H7 -7.5553 9.4472 1.6684 H 1 UNK 0.0648
19 O4 -9.2379 10.5226 2.1628 O.3 1 UNK -0.3863
20 H8 -10.1588 10.3587 2.4197 H 1 UNK 0.2100
21 C6 -9.2736 8.4930 0.8192 C.3 1 UNK 0.1518
22 H9 -10.3083 8.5006 1.0918 H 1 UNK 0.0687
23 O5 -9.2190 9.1229 -0.4717 O.3 1 UNK -0.3390
24 C7 -7.9738 9.7976 -0.6948 C.3 1 UNK 0.1658
25 H10 -7.1901 9.4072 -0.0797 H 1 UNK 0.0912
26 O6 -7.6006 9.6369 -2.0682 O.3 1 UNK -0.3454
27 C8 -6.3616 10.3052 -2.3295 C.3 1 UNK 0.0902
28 H11 -5.6250 9.9696 -1.6297 H 1 UNK 0.0622
29 C9 -5.9032 9.9817 -3.7634 C.3 1 UNK -0.0359
30 H12 -4.9754 10.4765 -3.9614 H 1 UNK 0.0255
31 H13 -5.7728 8.9247 -3.8662 H 1 UNK 0.0255
32 H14 -6.6429 10.3191 -4.4590 H 1 UNK 0.0255
33 C10 -6.5404 11.8295 -2.1762 C.3 1 UNK 0.1260
34 H15 -7.2857 12.1688 -2.8649 H 1 UNK 0.0679
35 O7 -5.2989 12.4800 -2.4636 O.3 1 UNK -0.3833
36 H16 -4.6216 12.1738 -1.8404 H 1 UNK 0.2102
37 C11 -7.0180 12.1796 -0.7475 C.3 1 UNK 0.0191
38 N -7.4945 13.5737 -0.6611 N.4 1 UNK 0.2369
39 H17 -8.3718 13.6036 -1.1805 H 1 UNK 0.2022
40 H18 -7.5941 13.8116 0.3257 H 1 UNK 0.2022
41 C12 -6.6197 14.5793 -1.2845 C.3 1 UNK 0.0080
42 H19 -5.9810 14.0950 -1.9934 H 1 UNK 0.0867
43 H20 -7.2213 15.3143 -1.7772 H 1 UNK 0.0867
44 C13 -5.7529 15.2659 -0.2149 C.3 1 UNK 0.0074
45 H21 -6.3687 15.6328 0.5795 H 1 UNK 0.0867
46 H22 -5.0538 14.5641 0.1897 H 1 UNK 0.0867
47 N1 -5.0310 16.3763 -0.8507 N.4 1 UNK 0.2307
48 H23 -4.5469 16.0296 -1.6788 H 1 UNK 0.2015
49 H24 -5.6958 17.1028 -1.1165 H 1 UNK 0.2015
50 C14 -4.0458 16.9371 0.0832 C.3 1 UNK -0.0335
51 H25 -4.5341 17.5876 0.7784 H 1 UNK 0.0814
52 H26 -3.5692 16.1446 0.6214 H 1 UNK 0.0814
53 C15 -2.9930 17.7245 -0.7174 C.3 1 UNK -0.0126
54 H27 -2.6270 17.1209 -1.5215 H 1 UNK 0.0317
55 H28 -3.4371 18.6125 -1.1162 H 1 UNK 0.0317
56 C16 -1.8292 18.1049 0.2154 C.3 1 UNK -0.0483
57 H29 -2.1498 18.8705 0.8907 H 1 UNK 0.0267
58 H30 -1.5219 17.2438 0.7713 H 1 UNK 0.0267
59 C17 -0.6461 18.6234 -0.6226 C.3 1 UNK -0.0529
60 H31 -0.3902 17.8965 -1.3650 H 1 UNK 0.0265
61 H32 -0.9224 19.5402 -1.1001 H 1 UNK 0.0265
62 C18 0.5665 18.8679 0.2941 C.3 1 UNK -0.0531
63 H33 0.3839 19.7267 0.9057 H 1 UNK 0.0265
64 H34 0.7205 18.0122 0.9177 H 1 UNK 0.0265
65 C19 1.8204 19.1080 -0.5668 C.3 1 UNK -0.0531
66 H35 1.9490 18.2954 -1.2509 H 1 UNK 0.0265
67 H36 1.7077 20.0181 -1.1181 H 1 UNK 0.0265
68 C20 3.0506 19.2114 0.3529 C.3 1 UNK -0.0531
69 H37 2.9755 20.0981 0.9470 H 1 UNK 0.0265
70 H38 3.0906 18.3537 0.9913 H 1 UNK 0.0265
71 C21 4.3309 19.2753 -0.4991 C.3 1 UNK -0.0533
72 H39 4.3837 18.4143 -1.1321 H 1 UNK 0.0265
73 H40 4.3149 20.1586 -1.1028 H 1 UNK 0.0265
74 C22 5.5583 19.3091 0.4295 C.3 1 UNK -0.0559
75 H41 5.5291 20.1912 1.0344 H 1 UNK 0.0263
76 H42 5.5519 18.4473 1.0637 H 1 UNK 0.0263
77 C23 6.8369 19.3092 -0.4277 C.3 1 UNK -0.0653
78 H43 6.8426 20.1727 -1.0596 H 1 UNK 0.0230
79 H44 7.6948 19.3292 0.2114 H 1 UNK 0.0230
80 H45 6.8620 18.4257 -1.0308 H 1 UNK 0.0230
81 C24 -5.8919 11.9374 0.2788 C.3 1 UNK -0.0161
82 H46 -5.0762 12.5996 0.0763 H 1 UNK 0.0288
83 H47 -6.2632 12.1202 1.2655 H 1 UNK 0.0288
84 H48 -5.5552 10.9243 0.2064 H 1 UNK 0.0288
85 C25 -8.2244 11.2902 -0.3879 C.3 1 UNK 0.0465
86 H49 -9.0523 11.6096 -0.9858 H 1 UNK 0.0373
87 H50 -8.4286 11.3957 0.6571 H 1 UNK 0.0373
88 C26 -8.5313 4.2081 0.0707 C.ar 1 UNK 0.1740
89 O8 -7.3193 4.8304 0.3797 O.3 1 UNK -0.4508
90 C27 -6.1995 4.0024 0.3518 C.ar 1 UNK 0.1469
91 C28 -5.7625 3.3781 1.5226 C.ar 1 UNK -0.0175
92 H51 -6.2760 3.5200 2.4065 H 1 UNK 0.0655
93 C29 -4.6294 2.5614 1.4952 C.ar 1 UNK -0.0525
94 H52 -4.3105 2.0939 2.3582 H 1 UNK 0.0622
95 C30 -3.9271 2.3763 0.3017 C.ar 1 UNK -0.0153
96 C31 -2.6794 1.4964 0.2916 C.3 1 UNK 0.1070
97 H53 -2.5109 1.1118 1.2758 H 1 UNK 0.0667
98 O9 -1.5514 2.2788 -0.1072 O.3 1 UNK -0.3848
99 H54 -1.7002 2.6294 -0.9993 H 1 UNK 0.2103
100 C32 -2.8716 0.3001 -0.6642 C.3 1 UNK 0.1297
101 H55 -3.0127 0.6819 -1.6538 H 1 UNK 0.0624
102 N2 -1.7051 -0.5648 -0.6794 N.am 1 UNK -0.2970
103 H56 -1.6807 -1.3732 -0.1180 H 1 UNK 0.1497
104 C33 -0.6564 -0.2543 -1.4664 C.2 1 UNK 0.2619
105 C34 0.5048 -1.2114 -1.4374 C.3 1 UNK 0.0549
106 H57 0.2240 -2.0859 -1.9863 H 1 UNK 0.0949
107 N3 1.6913 -0.6083 -2.0639 N.4 1 UNK 0.2336
108 H58 1.4082 -0.1260 -2.9169 H 1 UNK 0.2018
109 H59 2.1157 0.0534 -1.4140 H 1 UNK 0.2018
110 C35 2.6712 -1.6505 -2.4049 C.3 1 UNK -0.0441
111 H60 2.2276 -2.3488 -3.0835 H 1 UNK 0.0777
112 H61 3.5258 -1.1998 -2.8648 H 1 UNK 0.0777
113 H62 2.9732 -2.1612 -1.5144 H 1 UNK 0.0777
114 C36 0.8427 -1.6036 0.0150 C.3 1 UNK 0.0013
115 H63 1.8667 -1.9089 0.0703 H 1 UNK 0.0327
116 H64 0.6831 -0.7624 0.6568 H 1 UNK 0.0327
117 C37 -0.0617 -2.7683 0.4628 C.3 1 UNK -0.0412
118 H65 -1.0846 -2.4885 0.3200 H 1 UNK 0.0298
119 C38 0.1785 -3.0688 1.9541 C.3 1 UNK -0.0625
120 H66 -0.0389 -2.1958 2.5334 H 1 UNK 0.0232
121 H67 -0.4593 -3.8702 2.2637 H 1 UNK 0.0232
122 H68 1.2006 -3.3491 2.1013 H 1 UNK 0.0232
123 C39 0.2280 -4.0248 -0.3815 C.3 1 UNK -0.0625
124 H69 -0.4142 -4.8211 -0.0679 H 1 UNK 0.0232
125 H70 0.0505 -3.8092 -1.4144 H 1 UNK 0.0232
126 H71 1.2488 -4.3164 -0.2483 H 1 UNK 0.0232
127 O10 -0.6145 0.7382 -2.1762 O.2 1 UNK -0.2696
128 C40 -4.0727 -0.4900 -0.2300 C.2 1 UNK 0.2369
129 O11 -3.9329 -1.4817 0.4682 O.2 1 UNK -0.2737
130 N4 -5.2643 -0.0311 -0.6571 N.am 1 UNK -0.3019
131 H72 -5.3129 0.7490 -1.2557 H 1 UNK 0.1495
132 C41 -6.4756 -0.7014 -0.2236 C.3 1 UNK 0.1076
133 H73 -6.4513 -0.7314 0.8457 H 1 UNK 0.0599
134 C42 -6.5471 -2.1477 -0.7460 C.3 1 UNK 0.0506
135 H74 -7.3286 -2.2312 -1.4721 H 1 UNK 0.0381
136 H75 -5.6151 -2.4112 -1.2007 H 1 UNK 0.0381
137 C43 -6.8240 -3.0705 0.4044 C.2 1 UNK 0.2127
138 O12 -5.9905 -3.9013 0.7302 O.2 1 UNK -0.2760
139 N5 -8.0050 -2.9317 1.0328 N.am 1 UNK -0.3293
140 H76 -8.2297 -3.5155 1.7930 H 1 UNK 0.1449
141 H77 -8.6448 -2.2463 0.7326 H 1 UNK 0.1449
142 C44 -7.6900 0.0540 -0.6744 C.2 1 UNK 0.2346
143 O13 -7.6622 0.6946 -1.7130 O.2 1 UNK -0.2737
144 N6 -8.7626 -0.0268 0.1353 N.am 1 UNK -0.2988
145 H78 -8.7150 -0.5454 0.9708 H 1 UNK 0.1498
146 C45 -9.9907 0.6565 -0.2324 C.3 1 UNK 0.1252
147 H79 -10.2586 0.3302 -1.2156 H 1 UNK 0.0646
148 C46 -11.0646 0.3108 0.7620 C.2 1 UNK 0.2387
149 O14 -10.9493 0.6858 1.9181 O.2 1 UNK -0.2734
150 N7 -12.1180 -0.4047 0.3178 N.am 1 UNK -0.2985
151 H80 -12.1725 -0.6960 -0.6210 H 1 UNK 0.1498
152 C47 -13.1702 -0.7333 1.2647 C.3 1 UNK 0.1250
153 H81 -12.7739 -0.4076 2.2037 H 1 UNK 0.0646
154 C48 -14.4497 0.0048 1.0065 C.2 1 UNK 0.2386
155 O15 -15.0571 0.4758 1.9544 O.2 1 UNK -0.2734
156 N8 -14.8764 0.0682 -0.2716 N.am 1 UNK -0.2998
157 H82 -14.2671 -0.1548 -1.0121 H 1 UNK 0.1496
158 C49 -16.2486 0.4704 -0.5423 C.3 1 UNK 0.1297
159 H83 -16.4163 0.5143 -1.5982 H 1 UNK 0.0624
160 C50 -17.1159 -0.5619 0.1272 C.2 1 UNK 0.2371
161 O16 -17.9240 -0.2401 0.9844 O.2 1 UNK -0.2736
162 N9 -16.8941 -1.8313 -0.2706 N.am 1 UNK -0.2971
163 H84 -16.3292 -2.0080 -1.0573 H 1 UNK 0.1499
164 C51 -17.4870 -2.9382 0.4594 C.3 1 UNK 0.1512
165 H85 -17.0995 -2.9357 1.4568 H 1 UNK 0.0667
166 C52 -18.9782 -2.7940 0.5967 C.2 1 UNK 0.3803
167 O17 -19.4929 -3.0664 1.7136 O.co2 1 UNK -0.2439
168 O18 -19.6371 -2.4047 -0.4049 O.co2 1 UNK -0.2439
169 C53 -17.1038 -4.2540 -0.2205 C.ar 1 UNK -0.0016
170 C54 -18.0514 -4.8987 -1.0199 C.ar 1 UNK -0.0134
171 H86 -18.9780 -4.4668 -1.1609 H 1 UNK 0.0658
172 C55 -17.7598 -6.1195 -1.6299 C.ar 1 UNK 0.1289
173 O19 -18.7255 -6.7551 -2.4022 O.3 1 UNK -0.5062
174 H87 -19.5696 -6.3635 -2.5124 H 1 UNK 0.2922
175 C56 -16.4980 -6.6948 -1.4592 C.ar 1 UNK 0.0801
176 C57 -16.1657 -8.0368 -2.1098 C.3 1 UNK -0.0002
177 H88 -16.0312 -7.8802 -3.1597 H 1 UNK 0.0869
178 H89 -15.2721 -8.4266 -1.6688 H 1 UNK 0.0869
179 N10 -17.2568 -9.0053 -1.9194 N.4 1 UNK 0.2356
180 H90 -18.1294 -8.4965 -1.7774 H 1 UNK 0.2021
181 H91 -17.3272 -9.5988 -2.7459 H 1 UNK 0.2021
182 C58 -16.9977 -9.8453 -0.7406 C.3 1 UNK 0.0198
183 H92 -15.9688 -10.1383 -0.7211 H 1 UNK 0.0893
184 H93 -17.2196 -9.2946 0.1496 H 1 UNK 0.0893
185 P -18.0658 -11.3276 -0.8296 P.3 1 UNK 0.1538
186 O20 -17.7756 -12.2776 0.4254 O.3 1 UNK -0.3540
187 O21 -19.4965 -10.9113 -0.8196 O.2 1 UNK -0.4553
188 O22 -17.7580 -12.1229 -2.1839 O.3 1 UNK -0.3540
189 C59 -15.5334 -6.0340 -0.6930 C.ar 1 UNK 0.1367
190 O23 -14.2624 -6.5866 -0.5676 O.3 1 UNK -0.5056
191 H94 -13.6101 -6.1500 -0.0559 H 1 UNK 0.2922
192 C60 -15.8338 -4.8232 -0.0558 C.ar 1 UNK 0.0332
193 C61 -14.7939 -4.1747 0.7850 C.ar 1 UNK 0.0277
194 C62 -14.1824 -4.8915 1.8202 C.ar 1 UNK 0.1247
195 O24 -14.5995 -6.1834 2.1197 O.3 1 UNK -0.5062
196 H95 -15.2922 -6.5780 1.6274 H 1 UNK 0.2922
197 C63 -13.1487 -4.3121 2.5603 C.ar 1 UNK -0.0192
198 H96 -12.6588 -4.8656 3.2805 H 1 UNK 0.0654
199 C64 -12.7763 -2.9860 2.3284 C.ar 1 UNK -0.0529
200 H97 -11.9990 -2.5660 2.8618 H 1 UNK 0.0622
201 C65 -14.4079 -2.8507 0.5531 C.ar 1 UNK -0.0450
202 H98 -14.8273 -2.3260 -0.2304 H 1 UNK 0.0628
203 C66 -16.5819 1.8954 -0.0484 C.3 1 UNK 0.1070
204 H99 -16.7570 1.8582 1.0065 H 1 UNK 0.0667
205 O25 -17.7643 2.3709 -0.6973 O.3 1 UNK -0.3848
206 H100 -17.6149 2.4080 -1.6550 H 1 UNK 0.2103
207 C67 -15.4147 2.8449 -0.2910 C.ar 1 UNK -0.0153
208 C68 -15.1367 3.3279 -1.5722 C.ar 1 UNK -0.0525
209 H101 -15.7573 3.0882 -2.3611 H 1 UNK 0.0622
210 C69 -14.0166 4.1361 -1.7831 C.ar 1 UNK -0.0175
211 H102 -13.8254 4.5184 -2.7224 H 1 UNK 0.0655
212 C70 -13.1555 4.4265 -0.7218 C.ar 1 UNK 0.1469
213 C71 -13.4830 4.0156 0.5751 C.ar 1 UNK 0.0835
214 Cl -12.4796 4.4695 1.9375 Cl 1 UNK -0.0797
215 O26 -11.9641 5.1093 -0.9633 O.3 1 UNK -0.4508
216 C72 -14.6180 3.2312 0.7888 C.ar 1 UNK -0.0341
217 H103 -14.8684 2.9366 1.7456 H 1 UNK 0.0637
218 C73 -13.4584 -2.2303 1.3731 C.ar 1 UNK -0.0176
219 C74 -9.8232 2.1762 -0.2791 C.ar 1 UNK -0.0112
220 C75 -10.8997 2.9495 -0.7092 C.ar 1 UNK -0.0100
221 H104 -11.7479 2.4889 -1.0744 H 1 UNK 0.0659
222 C76 -4.3711 2.9921 -0.8720 C.ar 1 UNK -0.0341
223 H105 -3.8573 2.8508 -1.7558 H 1 UNK 0.0637
224 C77 -5.5116 3.7993 -0.8473 C.ar 1 UNK 0.0835
225 Cl1 -6.0835 4.5614 -2.3156 Cl 1 UNK -0.0797
226 C78 -8.6364 2.8118 0.0960 C.ar 1 UNK -0.0100
227 H106 -7.8275 2.2452 0.3953 H 1 UNK 0.0659
228 C79 -10.8386 4.3437 -0.6494 C.ar 1 UNK 0.1740
@<TRIPOS>BOND
1 1 228 ar
2 1 88 ar
3 1 2 1
4 228 220 ar
5 228 215 1
6 88 226 ar
7 88 89 1
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11 89 90 1
12 2 3 1
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14 3 5 1
15 212 213 ar
16 212 210 ar
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18 90 91 ar
19 21 23 1
20 21 17 1
21 5 6 1
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25 213 216 ar
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27 210 208 ar
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29 224 225 1
30 91 93 ar
31 17 13 1
32 17 19 1
33 6 13 1
34 6 8 1
35 148 150 am
36 148 149 2
37 144 142 am
38 216 207 ar
39 208 207 ar
40 222 95 ar
41 93 95 ar
42 23 24 1
43 24 85 1
44 24 26 1
45 13 15 1
46 8 11 1
47 142 132 1
48 142 143 2
49 207 203 1
50 95 96 1
51 85 37 1
52 26 27 1
53 150 152 1
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57 132 134 1
58 203 158 1
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60 96 100 1
61 96 98 1
62 37 33 1
63 37 81 1
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65 27 33 1
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67 218 201 ar
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69 154 156 am
70 154 155 2
71 130 128 am
72 134 137 1
73 158 156 1
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75 100 128 1
76 100 102 1
77 33 35 1
78 38 41 1
79 201 193 ar
80 199 197 ar
81 128 129 2
82 137 139 am
83 137 138 2
84 160 162 am
85 160 161 2
86 102 104 am
87 193 192 1
88 193 194 ar
89 197 194 ar
90 162 164 1
91 104 127 2
92 192 169 ar
93 192 189 ar
94 194 195 1
95 164 169 1
96 164 166 1
97 104 105 1
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99 105 107 1
100 169 170 ar
101 189 175 ar
102 189 190 1
103 166 168 ar
104 166 167 ar
105 114 117 1
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107 170 172 ar
108 175 172 ar
109 175 176 1
110 117 123 1
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211 182 184 1
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213 44 46 1
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215 47 49 1
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217 50 52 1
218 50 51 1
219 53 55 1
220 53 54 1
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237 77 78 1
@<TRIPOS>MOLECULE
FDBD01411
49 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.9268 0.2799 -1.9482 O.3 1 UNK -0.3632
2 O1 0.7790 0.3854 0.5281 O.3 1 UNK -0.4495
3 O2 0.3353 2.1633 -2.4903 O.co2 1 UNK -0.5459
4 O3 0.1780 2.9491 -0.3690 O.co2 1 UNK -0.5459
5 N 2.7906 0.7729 -0.5507 N.ar 1 UNK -0.2002
6 N1 2.6818 -0.5400 1.4671 N.ar 1 UNK -0.2002
7 C -1.3644 0.0333 -0.6414 C.3 1 UNK 0.1609
8 C1 0.1084 0.5468 -0.7129 C.3 1 UNK 0.1791
9 C2 -2.1537 0.8317 0.4123 C.ar 1 UNK -0.0075
10 C3 -1.5330 -1.4852 -0.4497 C.ar 1 UNK -0.0075
11 C4 -1.8484 0.6393 1.7355 C.ar 1 UNK -0.0554
12 C5 -2.7964 -2.0131 -0.5272 C.ar 1 UNK -0.0554
13 C6 -3.1249 1.6971 -0.0221 C.ar 1 UNK -0.0554
14 C7 -0.4120 -2.2379 -0.2102 C.ar 1 UNK -0.0554
15 C8 0.1994 2.0057 -1.1503 C.2 1 UNK 0.0856
16 C9 -1.2225 -0.4405 -2.9388 C.3 1 UNK 0.0382
17 C10 -2.5637 1.3626 2.6900 C.ar 1 UNK -0.0614
18 C11 -2.9492 -3.3886 -0.3533 C.ar 1 UNK -0.0614
19 C12 -3.8400 2.4204 0.9325 C.ar 1 UNK -0.0614
20 C13 -0.5646 -3.6135 -0.0365 C.ar 1 UNK -0.0614
21 C14 -3.5594 2.2532 2.2885 C.ar 1 UNK -0.0617
22 C15 -1.8334 -4.1889 -0.1081 C.ar 1 UNK -0.0617
23 C16 2.1366 0.1987 0.4793 C.ar 1 UNK 0.3191
24 C17 4.1243 0.5694 -0.5671 C.ar 1 UNK 0.0453
25 C18 4.0187 -0.7032 1.3887 C.ar 1 UNK 0.0453
26 C19 4.7992 -0.1671 0.3848 C.ar 1 UNK -0.0193
27 C20 4.8825 1.1868 -1.6940 C.3 1 UNK -0.0221
28 C21 4.6586 -1.5176 2.4628 C.3 1 UNK -0.0221
29 H 0.5903 -0.0550 -1.4548 H 1 UNK 0.0834
30 H1 -1.1090 -0.0231 2.0175 H 1 UNK 0.0621
31 H2 -3.6127 -1.4085 -0.7094 H 1 UNK 0.0621
32 H3 -3.3215 1.8102 -1.0289 H 1 UNK 0.0621
33 H4 0.5202 -1.7981 -0.1598 H 1 UNK 0.0621
34 H5 -1.6546 -0.2439 -3.8977 H 1 UNK 0.0524
35 H6 -1.2825 -1.4879 -2.7285 H 1 UNK 0.0524
36 H7 -0.1970 -0.1352 -2.9404 H 1 UNK 0.0524
37 H8 -2.3562 1.2388 3.6933 H 1 UNK 0.0618
38 H9 -3.8879 -3.8142 -0.4061 H 1 UNK 0.0618
39 H10 -4.5767 3.0792 0.6354 H 1 UNK 0.0618
40 H11 0.2610 -4.2055 0.1450 H 1 UNK 0.0618
41 H12 -4.0884 2.7884 2.9947 H 1 UNK 0.0618
42 H13 -1.9465 -5.2066 0.0203 H 1 UNK 0.0618
43 H14 5.8209 -0.3078 0.3484 H 1 UNK 0.0653
44 H15 4.2057 1.7166 -2.3313 H 1 UNK 0.0293
45 H16 5.3746 0.4201 -2.2552 H 1 UNK 0.0293
46 H17 5.6110 1.8664 -1.3037 H 1 UNK 0.0293
47 H18 3.9105 -1.8506 3.1515 H 1 UNK 0.0293
48 H19 5.3800 -0.9209 2.9809 H 1 UNK 0.0293
49 H20 5.1442 -2.3653 2.0263 H 1 UNK 0.0293
@<TRIPOS>BOND
1 1 7 1
2 1 16 1
3 2 8 1
4 2 23 1
5 3 15 ar
6 4 15 ar
7 5 23 ar
8 5 24 ar
9 6 23 ar
10 6 25 ar
11 7 8 1
12 7 9 1
13 7 10 1
14 8 15 1
15 9 11 ar
16 9 13 ar
17 10 12 ar
18 10 14 ar
19 11 17 ar
20 12 18 ar
21 13 19 ar
22 14 20 ar
23 17 21 ar
24 18 22 ar
25 19 21 ar
26 20 22 ar
27 24 26 ar
28 24 27 1
29 25 26 ar
30 25 28 1
31 8 29 1
32 11 30 1
33 12 31 1
34 13 32 1
35 14 33 1
36 16 34 1
37 16 35 1
38 16 36 1
39 17 37 1
40 18 38 1
41 19 39 1
42 20 40 1
43 21 41 1
44 22 42 1
45 26 43 1
46 27 44 1
47 27 45 1
48 27 46 1
49 28 47 1
50 28 48 1
51 28 49 1
@<TRIPOS>MOLECULE
FDBD01412
74 76 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -5.2271 -2.8817 0.0067 C.3 1 UNK -0.0621
2 C1 -3.6282 -1.1864 -0.9441 C.3 1 UNK -0.0621
3 C2 -2.8055 -4.0191 -1.3538 C.3 1 UNK -0.0587
4 C3 1.4183 -2.2907 1.1254 C.3 1 UNK -0.0587
5 C4 6.8436 6.1474 0.1911 C.2 1 UNK -0.0928
6 C5 2.3207 1.0336 1.5463 C.3 1 UNK -0.0587
7 C6 4.5681 0.4795 -0.2548 C.3 1 UNK -0.0488
8 C7 4.4576 1.8108 -1.0362 C.3 1 UNK -0.0312
9 C8 -1.3228 -2.8296 0.2557 C.2 1 UNK -0.0846
10 C9 -1.0424 -1.6929 0.9093 C.2 1 UNK -0.0846
11 C10 3.1694 3.8384 -0.3563 C.2 1 UNK -0.0620
12 C11 4.3901 4.6659 -0.2210 C.2 1 UNK -0.0582
13 C12 -0.2633 1.0800 0.0330 C.3 1 UNK -0.0486
14 C13 0.5646 2.2919 -0.4629 C.3 1 UNK -0.0457
15 C14 3.2702 -0.3593 -0.3296 C.3 1 UNK -0.0465
16 C15 3.0815 6.6310 0.4466 C.3 1 UNK -0.0011
17 C16 4.2611 8.7637 0.9732 C.3 1 UNK 0.0037
18 C17 -3.8196 -2.2668 0.1392 C.3 1 UNK -0.0407
19 C18 -2.7234 -3.3542 0.0363 C.3 1 UNK -0.0234
20 C19 0.3603 -1.1673 1.1174 C.3 1 UNK -0.0224
21 C20 5.6482 6.7411 0.2691 C.2 1 UNK -0.0229
22 C21 3.1811 2.5493 -0.7227 C.2 1 UNK -0.0659
23 C22 4.3946 5.9567 0.1471 C.2 1 UNK -0.0399
24 C23 3.1086 8.1431 0.1633 C.3 1 UNK 0.0619
25 C24 0.6847 -0.1421 0.0010 C.3 1 UNK -0.0291
26 C25 1.9382 1.7083 -0.8546 C.3 1 UNK -0.0139
27 C26 5.6246 8.2352 0.4835 C.3 1 UNK 0.0822
28 C27 2.0784 0.5165 0.1092 C.3 1 UNK -0.0222
29 O 1.8720 8.7201 0.5892 O.3 1 UNK -0.3914
30 O1 5.9484 8.8777 -0.7527 O.3 1 UNK -0.3871
31 H -5.9627 -2.1083 0.0815 H 1 UNK 0.0233
32 H1 -5.3795 -3.5957 0.7889 H 1 UNK 0.0233
33 H2 -5.3160 -3.3679 -0.9423 H 1 UNK 0.0233
34 H3 -4.3972 -0.4482 -0.8513 H 1 UNK 0.0233
35 H4 -3.6828 -1.6385 -1.9123 H 1 UNK 0.0233
36 H5 -2.6718 -0.7228 -0.8204 H 1 UNK 0.0233
37 H6 -2.0504 -4.7730 -1.4337 H 1 UNK 0.0235
38 H7 -2.6532 -3.2799 -2.1123 H 1 UNK 0.0235
39 H8 -3.7698 -4.4655 -1.4793 H 1 UNK 0.0235
40 H9 1.1867 -2.9933 1.8985 H 1 UNK 0.0235
41 H10 2.3851 -1.8688 1.3048 H 1 UNK 0.0235
42 H11 1.4167 -2.7889 0.1785 H 1 UNK 0.0235
43 H12 6.9047 5.1276 0.0450 H 1 UNK 0.0538
44 H13 7.7052 6.7089 0.2770 H 1 UNK 0.0538
45 H14 2.4176 0.2022 2.2129 H 1 UNK 0.0235
46 H15 1.4940 1.6407 1.8510 H 1 UNK 0.0235
47 H16 3.2182 1.6157 1.5693 H 1 UNK 0.0235
48 H17 4.7758 0.6999 0.7714 H 1 UNK 0.0268
49 H18 5.3534 -0.0951 -0.6998 H 1 UNK 0.0268
50 H19 4.4846 1.5986 -2.0846 H 1 UNK 0.0310
51 H20 5.2778 2.4328 -0.7442 H 1 UNK 0.0310
52 H21 -0.5347 -3.3796 -0.1203 H 1 UNK 0.0572
53 H22 -1.8288 -1.1453 1.2923 H 1 UNK 0.0572
54 H23 2.2579 4.2795 -0.1571 H 1 UNK 0.0617
55 H24 5.2986 4.2201 -0.4234 H 1 UNK 0.0620
56 H25 -1.1006 0.9153 -0.6125 H 1 UNK 0.0268
57 H26 -0.6440 1.2487 1.0186 H 1 UNK 0.0268
58 H27 0.6731 3.0168 0.3166 H 1 UNK 0.0271
59 H28 0.0926 2.7906 -1.2835 H 1 UNK 0.0271
60 H29 3.3520 -1.2051 0.3206 H 1 UNK 0.0271
61 H30 3.1179 -0.6998 -1.3325 H 1 UNK 0.0271
62 H31 2.8482 6.4811 1.4800 H 1 UNK 0.0338
63 H32 2.3431 6.1966 -0.1945 H 1 UNK 0.0338
64 H33 4.1384 8.5125 2.0060 H 1 UNK 0.0318
65 H34 4.2386 9.8253 0.8416 H 1 UNK 0.0318
66 H35 -3.7288 -1.8142 1.1045 H 1 UNK 0.0301
67 H36 -2.9110 -4.0580 0.8201 H 1 UNK 0.0343
68 H37 0.3971 -0.7001 2.0793 H 1 UNK 0.0343
69 H38 3.2474 8.3255 -0.8819 H 1 UNK 0.0597
70 H39 0.5980 -0.7443 -0.8792 H 1 UNK 0.0312
71 H40 1.9100 1.5315 -1.9095 H 1 UNK 0.0351
72 H41 6.3387 8.4552 1.2494 H 1 UNK 0.0644
73 H42 1.7472 8.5542 1.5367 H 1 UNK 0.2098
74 H43 5.2794 8.6538 -1.4184 H 1 UNK 0.2102
@<TRIPOS>BOND
1 7 8 1
2 10 9 2
3 11 12 1
4 14 13 1
5 15 7 1
6 18 1 1
7 18 2 1
8 19 3 1
9 9 19 1
10 19 18 1
11 20 4 1
12 20 10 1
13 21 5 2
14 8 22 1
15 22 11 2
16 12 23 2
17 23 16 1
18 23 21 1
19 16 24 1
20 24 17 1
21 24 29 1
22 13 25 1
23 25 20 1
24 26 14 1
25 22 26 1
26 27 17 1
27 21 27 1
28 27 30 1
29 28 6 1
30 28 15 1
31 28 25 1
32 28 26 1
33 1 31 1
34 1 32 1
35 1 33 1
36 2 34 1
37 2 35 1
38 2 36 1
39 3 37 1
40 3 38 1
41 3 39 1
42 4 40 1
43 4 41 1
44 4 42 1
45 5 43 1
46 5 44 1
47 6 45 1
48 6 46 1
49 6 47 1
50 7 48 1
51 7 49 1
52 8 50 1
53 8 51 1
54 9 52 1
55 10 53 1
56 11 54 1
57 12 55 1
58 13 56 1
59 13 57 1
60 14 58 1
61 14 59 1
62 15 60 1
63 15 61 1
64 16 62 1
65 16 63 1
66 17 64 1
67 17 65 1
68 18 66 1
69 19 67 1
70 20 68 1
71 24 69 1
72 25 70 1
73 26 71 1
74 27 72 1
75 29 73 1
76 30 74 1
@<TRIPOS>MOLECULE
FDBD01413
55 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.4048 -1.3210 0.3325 O.3 1 UNK -0.3883
2 O1 5.4354 0.7676 -0.7622 O.3 1 UNK -0.8320
3 O2 5.9979 -1.6464 0.2291 O.2 1 UNK -0.2961
4 C -2.4191 0.7167 -0.2289 C.3 1 UNK -0.0298
5 C1 -3.0316 -0.6313 0.2086 C.3 1 UNK -0.0004
6 C2 -0.9912 0.9275 0.2931 C.3 1 UNK -0.0343
7 C3 -0.0825 -0.2273 -0.2359 C.3 1 UNK -0.0320
8 C4 1.4146 -0.0586 0.2253 C.3 1 UNK -0.0219
9 C5 -4.4780 -0.4870 -0.3592 C.3 1 UNK 0.0689
10 C6 -2.1612 -1.7530 -0.3812 C.3 1 UNK -0.0445
11 C7 -0.6893 -1.6260 0.0537 C.3 1 UNK -0.0488
12 C8 1.9025 1.3520 -0.2388 C.3 1 UNK -0.0325
13 C9 -3.4897 1.7348 0.1507 C.3 1 UNK -0.0468
14 C10 -0.4403 2.2961 -0.1303 C.3 1 UNK -0.0494
15 C11 -4.8236 0.9985 -0.0735 C.3 1 UNK -0.0235
16 C12 1.0142 2.4863 0.2872 C.3 1 UNK -0.0492
17 C13 -3.0981 -0.8092 1.7538 C.3 1 UNK -0.0567
18 C14 2.3171 -1.1093 -0.4840 C.3 1 UNK -0.0200
19 C15 1.5493 -0.2425 1.7587 C.3 1 UNK -0.0587
20 C16 3.3731 1.6248 0.0987 C.3 1 UNK -0.0431
21 C17 -4.6401 -0.7963 -1.8527 C.3 1 UNK -0.0356
22 C18 3.7868 -0.8755 -0.2793 C.2 1 UNK -0.0245
23 C19 4.2933 0.5224 -0.3786 C.2 1 UNK -0.1577
24 C20 4.6653 -1.8435 0.0133 C.2 1 UNK 0.1450
25 H -5.3369 -1.1582 1.2863 H 1 UNK 0.2102
26 H1 -2.2170 0.7988 -1.2764 H 1 UNK 0.0310
27 H2 -1.0029 0.9108 1.3629 H 1 UNK 0.0306
28 H3 -0.0529 -0.1558 -1.3031 H 1 UNK 0.0309
29 H4 -2.2119 -1.7051 -1.4489 H 1 UNK 0.0272
30 H5 -2.5347 -2.6880 -0.0190 H 1 UNK 0.0272
31 H6 -0.6288 -1.8113 1.1058 H 1 UNK 0.0268
32 H7 -0.1283 -2.3387 -0.5140 H 1 UNK 0.0268
33 H8 1.8184 1.3334 -1.3053 H 1 UNK 0.0309
34 H9 -3.4264 2.6005 -0.4750 H 1 UNK 0.0269
35 H10 -3.3816 2.0808 1.1574 H 1 UNK 0.0269
36 H11 -1.0325 3.0619 0.3255 H 1 UNK 0.0268
37 H12 -0.4855 2.3522 -1.1979 H 1 UNK 0.0268
38 H13 -5.4356 1.0719 0.8011 H 1 UNK 0.0293
39 H14 -5.3653 1.4288 -0.8898 H 1 UNK 0.0293
40 H15 1.3696 3.4165 -0.1044 H 1 UNK 0.0268
41 H16 1.0603 2.4808 1.3562 H 1 UNK 0.0268
42 H17 -3.7019 -0.0335 2.1765 H 1 UNK 0.0236
43 H18 -2.1105 -0.7549 2.1619 H 1 UNK 0.0236
44 H19 -3.5277 -1.7615 1.9850 H 1 UNK 0.0236
45 H20 2.1125 -1.0774 -1.5338 H 1 UNK 0.0319
46 H21 2.0878 -2.0617 -0.0535 H 1 UNK 0.0319
47 H22 0.9330 0.4747 2.2594 H 1 UNK 0.0235
48 H23 2.5697 -0.0990 2.0469 H 1 UNK 0.0235
49 H24 1.2381 -1.2301 2.0282 H 1 UNK 0.0235
50 H25 3.4699 1.7164 1.1604 H 1 UNK 0.0301
51 H26 3.6591 2.5258 -0.4026 H 1 UNK 0.0301
52 H27 -4.3984 -1.8230 -2.0326 H 1 UNK 0.0257
53 H28 -3.9831 -0.1705 -2.4199 H 1 UNK 0.0257
54 H29 -5.6519 -0.6111 -2.1475 H 1 UNK 0.0257
55 H30 4.3078 -2.8093 0.0804 H 1 UNK 0.1078
@<TRIPOS>BOND
1 1 9 1
2 2 23 0
3 3 24 2
4 4 5 1
5 4 6 1
6 4 13 1
7 5 9 1
8 5 10 1
9 5 17 1
10 6 7 1
11 6 14 1
12 7 8 1
13 7 11 1
14 8 12 1
15 8 18 1
16 8 19 1
17 9 15 1
18 9 21 1
19 10 11 1
20 12 16 1
21 12 20 1
22 13 15 1
23 14 16 1
24 18 22 1
25 20 23 1
26 22 23 2
27 22 24 0
28 1 25 1
29 4 26 1
30 6 27 1
31 7 28 1
32 10 29 1
33 10 30 1
34 11 31 1
35 11 32 1
36 12 33 1
37 13 34 1
38 13 35 1
39 14 36 1
40 14 37 1
41 15 38 1
42 15 39 1
43 16 40 1
44 16 41 1
45 17 42 1
46 17 43 1
47 17 44 1
48 18 45 1
49 18 46 1
50 19 47 1
51 19 48 1
52 19 49 1
53 20 50 1
54 20 51 1
55 21 52 1
56 21 53 1
57 21 54 1
58 24 55 1
@<TRIPOS>MOLECULE
FDBD01414
34 35 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.8422 -1.4760 -0.2983 S.O 1 UNK 0.0429
2 O 0.6385 -2.7560 0.4326 O.2 1 UNK -0.2558
3 O1 3.8450 -1.6025 -1.3301 O.2 1 UNK -0.2750
4 N 4.3254 -1.9701 0.8869 N.am 1 UNK -0.3286
5 C -0.2890 -0.2480 0.5013 C.3 1 UNK 0.0851
6 C1 -1.7323 -0.5155 0.2359 C.ar 1 UNK -0.0277
7 C2 0.1468 1.1871 0.2097 C.ar 1 UNK -0.0277
8 C3 2.3500 -0.7030 0.3249 C.3 1 UNK 0.1004
9 C4 -2.6751 -0.3180 1.2447 C.ar 1 UNK -0.0571
10 C5 0.6836 1.9358 1.2331 C.ar 1 UNK -0.0571
11 C6 -2.1390 -0.9634 -1.0207 C.ar 1 UNK -0.0571
12 C7 -0.0133 1.6803 -1.0659 C.ar 1 UNK -0.0571
13 C8 -4.0248 -0.5685 0.9969 C.ar 1 UNK -0.0615
14 C9 1.0811 3.2462 0.9671 C.ar 1 UNK -0.0615
15 C10 -3.4886 -1.2139 -1.2689 C.ar 1 UNK -0.0615
16 C11 0.3842 2.9906 -1.3321 C.ar 1 UNK -0.0615
17 C12 -4.4315 -1.0164 -0.2599 C.ar 1 UNK -0.0617
18 C13 0.9314 3.7735 -0.3155 C.ar 1 UNK -0.0617
19 C14 3.5655 -1.4622 -0.1416 C.2 1 UNK 0.2228
20 H 5.1420 -2.4831 0.6888 H 1 UNK 0.1450
21 H1 4.0525 -1.8205 1.8209 H 1 UNK 0.1450
22 H2 -0.1948 -0.3756 1.5595 H 1 UNK 0.0535
23 H3 2.3270 -0.6986 1.3946 H 1 UNK 0.0496
24 H4 2.4042 0.2986 -0.0476 H 1 UNK 0.0496
25 H5 -2.3741 0.0135 2.1745 H 1 UNK 0.0621
26 H6 0.7898 1.5354 2.1783 H 1 UNK 0.0621
27 H7 -1.4414 -1.1095 -1.7670 H 1 UNK 0.0621
28 H8 -0.4194 1.0921 -1.8103 H 1 UNK 0.0621
29 H9 -4.7223 -0.4225 1.7433 H 1 UNK 0.0618
30 H10 1.4859 3.8254 1.7192 H 1 UNK 0.0618
31 H11 -3.7895 -1.5453 -2.1988 H 1 UNK 0.0618
32 H12 0.2735 3.3808 -2.2811 H 1 UNK 0.0618
33 H13 -5.4300 -1.2017 -0.4434 H 1 UNK 0.0618
34 H14 1.2255 4.7429 -0.5124 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 2 2
2 1 5 1
3 1 8 1
4 3 19 2
5 4 19 am
6 5 6 1
7 5 7 1
8 6 9 ar
9 6 11 ar
10 7 10 ar
11 7 12 ar
12 8 19 1
13 9 13 ar
14 10 14 ar
15 11 15 ar
16 12 16 ar
17 13 17 ar
18 14 18 ar
19 15 17 ar
20 16 18 ar
21 4 20 1
22 4 21 1
23 5 22 1
24 8 23 1
25 8 24 1
26 9 25 1
27 10 26 1
28 11 27 1
29 12 28 1
30 13 29 1
31 14 30 1
32 15 31 1
33 16 32 1
34 17 33 1
35 18 34 1
@<TRIPOS>MOLECULE
FDBD01415
43 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br 5.3545 -1.0526 -0.0325 Br 1 UNK -0.0412
2 O 2.3198 -1.6512 -0.0406 O.3 1 UNK -0.4362
3 N 0.6867 2.6994 0.0566 N.pl3 1 UNK -0.2835
4 N1 1.5107 0.5030 0.0076 N.ar 1 UNK -0.1778
5 N2 3.0123 2.3874 0.0483 N.ar 1 UNK -0.1983
6 N3 5.3495 2.0670 0.0360 N.pl3 1 UNK -0.3420
7 N4 -4.1619 -3.5158 -0.0683 N.1 1 UNK -0.1909
8 N5 -6.0239 1.6568 0.0472 N.1 1 UNK -0.1909
9 C 0.9930 -2.0330 -0.0462 C.ar 1 UNK 0.1363
10 C1 0.3364 -2.1952 -1.2568 C.ar 1 UNK -0.0066
11 C2 0.3411 -2.2472 1.1586 C.ar 1 UNK -0.0066
12 C3 -1.0041 -2.5808 -1.2625 C.ar 1 UNK -0.0379
13 C4 -0.9994 -2.6330 1.1529 C.ar 1 UNK -0.0379
14 C5 -1.6719 -2.7997 -0.0577 C.ar 1 UNK 0.0525
15 C6 1.0345 -1.9654 -2.5567 C.3 1 UNK -0.0362
16 C7 1.0442 -2.0735 2.4646 C.3 1 UNK -0.0362
17 C8 2.5887 -0.3082 -0.0122 C.ar 1 UNK 0.2409
18 C9 1.7882 1.8221 0.0371 C.ar 1 UNK 0.2243
19 C10 -0.7071 2.4828 0.0540 C.ar 1 UNK 0.0337
20 C11 3.8912 0.1472 -0.0034 C.ar 1 UNK 0.1192
21 C12 4.0441 1.5184 0.0274 C.ar 1 UNK 0.1391
22 C13 -1.5581 3.4221 -0.5286 C.ar 1 UNK -0.0393
23 C14 -1.2345 1.3297 0.6351 C.ar 1 UNK -0.0393
24 C15 -2.9365 3.2081 -0.5300 C.ar 1 UNK -0.0426
25 C16 -2.6128 1.1157 0.6336 C.ar 1 UNK -0.0426
26 C17 -3.4638 2.0550 0.0511 C.ar 1 UNK 0.0519
27 C18 -3.0453 -3.1947 -0.0635 C.1 1 UNK 0.0992
28 C19 -4.8758 1.8354 0.0489 C.1 1 UNK 0.0992
29 H 0.9391 3.6508 0.0758 H 1 UNK 0.1550
30 H1 5.4729 3.0435 0.0579 H 1 UNK 0.1437
31 H2 6.1336 1.4719 0.0201 H 1 UNK 0.1437
32 H3 -1.5018 -2.7041 -2.1581 H 1 UNK 0.0634
33 H4 -1.4935 -2.7951 2.0443 H 1 UNK 0.0634
34 H5 2.0483 -1.6778 -2.3711 H 1 UNK 0.0279
35 H6 0.5362 -1.1875 -3.0965 H 1 UNK 0.0279
36 H7 1.0192 -2.8663 -3.1339 H 1 UNK 0.0279
37 H8 2.0573 -1.7780 2.2877 H 1 UNK 0.0279
38 H9 1.0312 -2.9984 3.0024 H 1 UNK 0.0279
39 H10 0.5479 -1.3197 3.0394 H 1 UNK 0.0279
40 H11 -1.1679 4.2753 -0.9586 H 1 UNK 0.0636
41 H12 -0.6049 0.6348 1.0662 H 1 UNK 0.0636
42 H13 -3.5661 3.9030 -0.9610 H 1 UNK 0.0631
43 H14 -3.0030 0.2625 1.0634 H 1 UNK 0.0631
@<TRIPOS>BOND
1 1 20 1
2 2 9 1
3 2 17 1
4 3 18 1
5 3 19 1
6 4 17 ar
7 4 18 ar
8 5 18 ar
9 5 21 ar
10 6 21 1
11 7 27 3
12 8 28 3
13 9 10 ar
14 9 11 ar
15 10 12 ar
16 10 15 1
17 11 13 ar
18 11 16 1
19 12 14 ar
20 13 14 ar
21 14 27 1
22 17 20 ar
23 19 22 ar
24 19 23 ar
25 20 21 ar
26 22 24 ar
27 23 25 ar
28 24 26 ar
29 25 26 ar
30 26 28 1
31 3 29 1
32 6 30 1
33 6 31 1
34 12 32 1
35 13 33 1
36 15 34 1
37 15 35 1
38 15 36 1
39 16 37 1
40 16 38 1
41 16 39 1
42 22 40 1
43 23 41 1
44 24 42 1
45 25 43 1
@<TRIPOS>MOLECULE
FDBD01416
137 139 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 3.3681 -0.2331 0.0643 C.ar 1 UNK 0.1276
2 C1 4.3451 0.6868 0.4523 C.ar 1 UNK -0.0007
3 C2 4.4085 1.9430 -0.1541 C.ar 1 UNK -0.0511
4 C3 3.5216 2.2749 -1.1814 C.ar 1 UNK -0.0409
5 C4 2.5982 1.3240 -1.6231 C.ar 1 UNK -0.0511
6 C5 2.4765 0.1008 -0.9601 C.ar 1 UNK -0.0007
7 O 3.2869 -1.4662 0.7068 O.3 1 UNK -0.4891
8 C6 3.4716 -2.5620 -0.1942 C.3 1 UNK 0.1126
9 C7 3.2995 -3.8782 0.5847 C.3 1 UNK 0.0783
10 O1 2.9040 -4.9152 -0.3161 O.3 1 UNK -0.3917
11 C8 3.5420 3.6666 -1.8157 C.3 1 UNK -0.0094
12 C9 3.5884 3.5230 -3.3487 C.3 1 UNK -0.0558
13 C10 4.7951 4.4566 -1.3848 C.3 1 UNK -0.0558
14 C11 2.2653 4.4578 -1.4434 C.3 1 UNK -0.0389
15 C12 1.8895 4.4504 0.0578 C.3 1 UNK -0.0369
16 C13 1.3196 3.0816 0.4771 C.3 1 UNK -0.0600
17 C14 3.0962 4.7992 0.9499 C.3 1 UNK -0.0600
18 C15 0.7977 5.5116 0.2822 C.3 1 UNK -0.0600
19 C16 1.3502 -0.8434 -1.3612 C.3 1 UNK 0.0045
20 C17 -0.3723 -1.0530 0.4993 C.ar 1 UNK 0.1270
21 C18 0.0997 -0.3721 -0.6277 C.ar 1 UNK -0.0008
22 C19 -0.5697 0.7634 -1.0905 C.ar 1 UNK -0.0511
23 C20 -1.6922 1.2500 -0.4155 C.ar 1 UNK -0.0410
24 C21 -2.1535 0.5743 0.7180 C.ar 1 UNK -0.0517
25 C22 -1.4943 -0.5683 1.1777 C.ar 1 UNK -0.0082
26 O2 0.2669 -2.2062 0.9534 O.3 1 UNK -0.4892
27 C23 0.3058 -3.2417 -0.0359 C.3 1 UNK 0.1126
28 C24 -1.1151 -3.7553 -0.3362 C.3 1 UNK 0.0783
29 O3 -1.0705 -4.6455 -1.4540 O.3 1 UNK -0.3917
30 C25 -2.4000 2.5081 -0.9259 C.3 1 UNK -0.0094
31 C26 -3.2581 2.1025 -2.1386 C.3 1 UNK -0.0558
32 C27 -1.3659 3.5498 -1.4000 C.3 1 UNK -0.0558
33 C28 -3.3513 3.0999 0.1427 C.3 1 UNK -0.0389
34 C29 -2.6805 3.9557 1.2425 C.3 1 UNK -0.0369
35 C30 -1.4368 3.2641 1.8320 C.3 1 UNK -0.0600
36 C31 -2.2887 5.3349 0.6801 C.3 1 UNK -0.0600
37 C32 -3.7006 4.1725 2.3751 C.3 1 UNK -0.0600
38 C33 -2.0101 -1.2817 2.4229 C.3 1 UNK -0.0362
39 C34 7.2231 -1.2119 0.7705 C.ar 1 UNK 0.1241
40 C35 8.4779 -1.3966 0.1799 C.ar 1 UNK -0.0194
41 C36 9.1779 -0.3110 -0.3523 C.ar 1 UNK -0.0546
42 C37 8.6251 0.9719 -0.3107 C.ar 1 UNK -0.0412
43 C38 7.3919 1.1615 0.3182 C.ar 1 UNK -0.0511
44 C39 6.6948 0.0788 0.8585 C.ar 1 UNK -0.0010
45 O4 6.4935 -2.2947 1.2667 O.3 1 UNK -0.4894
46 C40 7.1656 -3.5574 1.1834 C.3 1 UNK 0.1126
47 C41 6.2301 -4.6791 1.6690 C.3 1 UNK 0.0783
48 O5 5.9287 -5.5432 0.5706 O.3 1 UNK -0.3917
49 C42 9.3645 2.1469 -0.9559 C.3 1 UNK -0.0094
50 C43 9.2936 1.9611 -2.4831 C.3 1 UNK -0.0558
51 C44 10.8491 2.1360 -0.5394 C.3 1 UNK -0.0558
52 C45 8.6879 3.4984 -0.6194 C.3 1 UNK -0.0389
53 C46 9.0482 4.1053 0.7568 C.3 1 UNK -0.0369
54 C47 8.0224 5.2076 1.0789 C.3 1 UNK -0.0600
55 C48 10.4483 4.7459 0.7028 C.3 1 UNK -0.0600
56 C49 9.0095 3.0546 1.8834 C.3 1 UNK -0.0600
57 C50 5.3522 0.3241 1.5368 C.3 1 UNK 0.0045
58 H 5.1134 2.6292 0.1578 H 1 UNK 0.0624
59 H1 2.0039 1.5262 -2.4422 H 1 UNK 0.0624
60 H2 4.4541 -2.5194 -0.6158 H 1 UNK 0.0720
61 H3 2.7510 -2.5095 -0.9834 H 1 UNK 0.0720
62 H4 2.5483 -3.7526 1.3362 H 1 UNK 0.0591
63 H5 4.2267 -4.1425 1.0488 H 1 UNK 0.0591
64 H6 2.0635 -4.6751 -0.7365 H 1 UNK 0.2095
65 H7 4.4652 2.9777 -3.6295 H 1 UNK 0.0238
66 H8 3.6134 4.4941 -3.7973 H 1 UNK 0.0238
67 H9 2.7189 2.9974 -3.6842 H 1 UNK 0.0238
68 H10 5.6729 3.9031 -1.6456 H 1 UNK 0.0238
69 H11 4.7726 4.6115 -0.3263 H 1 UNK 0.0238
70 H12 4.8090 5.4031 -1.8836 H 1 UNK 0.0238
71 H13 1.4467 4.0383 -1.9900 H 1 UNK 0.0279
72 H14 2.4709 5.4787 -1.6892 H 1 UNK 0.0279
73 H15 2.0624 2.3257 0.3298 H 1 UNK 0.0235
74 H16 0.4588 2.8564 -0.1172 H 1 UNK 0.0235
75 H17 1.0418 3.1122 1.5100 H 1 UNK 0.0235
76 H18 3.8673 4.0712 0.8075 H 1 UNK 0.0235
77 H19 2.7925 4.8011 1.9759 H 1 UNK 0.0235
78 H20 3.4668 5.7676 0.6859 H 1 UNK 0.0235
79 H21 -0.0503 5.2859 -0.3301 H 1 UNK 0.0235
80 H22 1.1793 6.4766 0.0214 H 1 UNK 0.0235
81 H23 0.5050 5.5101 1.3114 H 1 UNK 0.0235
82 H24 1.5899 -1.8459 -1.0743 H 1 UNK 0.0364
83 H25 1.2005 -0.8350 -2.4206 H 1 UNK 0.0364
84 H26 -0.2325 1.2467 -1.9377 H 1 UNK 0.0624
85 H27 -2.9865 0.9218 1.2184 H 1 UNK 0.0624
86 H28 0.9038 -4.0519 0.3258 H 1 UNK 0.0720
87 H29 0.7274 -2.8447 -0.9357 H 1 UNK 0.0720
88 H30 -1.7535 -2.9274 -0.5641 H 1 UNK 0.0591
89 H31 -1.4967 -4.2732 0.5188 H 1 UNK 0.0591
90 H32 -0.7245 -4.1750 -2.2284 H 1 UNK 0.2095
91 H33 -2.6287 1.6882 -2.8983 H 1 UNK 0.0238
92 H34 -3.7617 2.9646 -2.5235 H 1 UNK 0.0238
93 H35 -3.9802 1.3729 -1.8366 H 1 UNK 0.0238
94 H36 -0.7267 3.1085 -2.1359 H 1 UNK 0.0238
95 H37 -0.7790 3.8747 -0.5664 H 1 UNK 0.0238
96 H38 -1.8747 4.3889 -1.8266 H 1 UNK 0.0238
97 H39 -3.8540 2.2857 0.6215 H 1 UNK 0.0279
98 H40 -4.0030 3.7645 -0.3851 H 1 UNK 0.0279
99 H41 -0.7161 3.1054 1.0572 H 1 UNK 0.0235
100 H42 -1.7190 2.3226 2.2549 H 1 UNK 0.0235
101 H43 -1.0113 3.8839 2.5934 H 1 UNK 0.0235
102 H44 -1.5787 5.2091 -0.1104 H 1 UNK 0.0235
103 H45 -1.8548 5.9273 1.4584 H 1 UNK 0.0235
104 H46 -3.1605 5.8265 0.3016 H 1 UNK 0.0235
105 H47 -3.9882 3.2257 2.7822 H 1 UNK 0.0235
106 H48 -4.5642 4.6709 1.9868 H 1 UNK 0.0235
107 H49 -3.2584 4.7716 3.1435 H 1 UNK 0.0235
108 H50 -1.3913 -2.1297 2.6302 H 1 UNK 0.0279
109 H51 -3.0161 -1.6063 2.2570 H 1 UNK 0.0279
110 H52 -1.9848 -0.6097 3.2552 H 1 UNK 0.0279
111 H53 8.8895 -2.3420 0.1371 H 1 UNK 0.0654
112 H54 10.1067 -0.4570 -0.7778 H 1 UNK 0.0622
113 H55 6.9924 2.1108 0.3841 H 1 UNK 0.0624
114 H56 8.0416 -3.5347 1.7974 H 1 UNK 0.0720
115 H57 7.4426 -3.7438 0.1668 H 1 UNK 0.0720
116 H58 5.3252 -4.2523 2.0482 H 1 UNK 0.0591
117 H59 6.7086 -5.2370 2.4466 H 1 UNK 0.0591
118 H60 5.4952 -5.0339 -0.1320 H 1 UNK 0.2095
119 H61 9.7540 1.0332 -2.7513 H 1 UNK 0.0238
120 H62 9.8076 2.7666 -2.9646 H 1 UNK 0.0238
121 H63 8.2699 1.9544 -2.7944 H 1 UNK 0.0238
122 H64 11.2820 1.1893 -0.7868 H 1 UNK 0.0238
123 H65 10.9248 2.2981 0.5155 H 1 UNK 0.0238
124 H66 11.3707 2.9131 -1.0580 H 1 UNK 0.0238
125 H67 7.6284 3.3512 -0.6464 H 1 UNK 0.0279
126 H68 9.0484 4.1941 -1.3480 H 1 UNK 0.0279
127 H69 8.0373 5.9459 0.3046 H 1 UNK 0.0235
128 H70 8.2723 5.6654 2.0131 H 1 UNK 0.0235
129 H71 7.0448 4.7774 1.1428 H 1 UNK 0.0235
130 H72 10.4767 5.4758 -0.0791 H 1 UNK 0.0235
131 H73 11.1797 3.9889 0.5108 H 1 UNK 0.0235
132 H74 10.6609 5.2179 1.6392 H 1 UNK 0.0235
133 H75 8.0376 2.6088 1.9221 H 1 UNK 0.0235
134 H76 9.2226 3.5273 2.8194 H 1 UNK 0.0235
135 H77 9.7414 2.2982 1.6910 H 1 UNK 0.0235
136 H78 5.4392 1.1284 2.2371 H 1 UNK 0.0364
137 H79 5.0345 -0.5497 2.0664 H 1 UNK 0.0364
@<TRIPOS>BOND
1 2 1 ar
2 1 6 ar
3 1 7 1
4 2 3 ar
5 3 4 ar
6 4 5 ar
7 4 11 1
8 6 5 ar
9 6 19 1
10 7 8 1
11 8 9 1
12 9 10 1
13 11 12 1
14 11 13 1
15 11 14 1
16 14 15 1
17 15 16 1
18 15 17 1
19 15 18 1
20 21 20 ar
21 20 25 ar
22 20 26 1
23 19 21 1
24 21 22 ar
25 22 23 ar
26 23 24 ar
27 23 30 1
28 25 24 ar
29 25 38 1
30 26 27 1
31 27 28 1
32 28 29 1
33 30 31 1
34 30 32 1
35 30 33 1
36 33 34 1
37 34 35 1
38 34 36 1
39 34 37 1
40 39 40 ar
41 44 39 ar
42 39 45 1
43 40 41 ar
44 42 41 ar
45 43 42 ar
46 42 49 1
47 44 43 ar
48 57 44 1
49 45 46 1
50 46 47 1
51 47 48 1
52 49 50 1
53 49 51 1
54 49 52 1
55 52 53 1
56 53 54 1
57 53 55 1
58 53 56 1
59 57 2 1
60 3 58 1
61 5 59 1
62 8 60 1
63 8 61 1
64 9 62 1
65 9 63 1
66 10 64 1
67 12 65 1
68 12 66 1
69 12 67 1
70 13 68 1
71 13 69 1
72 13 70 1
73 14 71 1
74 14 72 1
75 16 73 1
76 16 74 1
77 16 75 1
78 17 76 1
79 17 77 1
80 17 78 1
81 18 79 1
82 18 80 1
83 18 81 1
84 19 82 1
85 19 83 1
86 22 84 1
87 24 85 1
88 27 86 1
89 27 87 1
90 28 88 1
91 28 89 1
92 29 90 1
93 31 91 1
94 31 92 1
95 31 93 1
96 32 94 1
97 32 95 1
98 32 96 1
99 33 97 1
100 33 98 1
101 35 99 1
102 35 100 1
103 35 101 1
104 36 102 1
105 36 103 1
106 36 104 1
107 37 105 1
108 37 106 1
109 37 107 1
110 38 108 1
111 38 109 1
112 38 110 1
113 40 111 1
114 41 112 1
115 43 113 1
116 46 114 1
117 46 115 1
118 47 116 1
119 47 117 1
120 48 118 1
121 50 119 1
122 50 120 1
123 50 121 1
124 51 122 1
125 51 123 1
126 51 124 1
127 52 125 1
128 52 126 1
129 54 127 1
130 54 128 1
131 54 129 1
132 55 130 1
133 55 131 1
134 55 132 1
135 56 133 1
136 56 134 1
137 56 135 1
138 57 136 1
139 57 137 1
@<TRIPOS>MOLECULE
FDBD01417
69 71 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -4.7693 -1.1083 -1.3513 C.ar 1 UNK 0.1960
2 N -4.9755 -2.2783 -0.7020 N.ar 1 UNK -0.2046
3 C1 -4.0179 -2.8542 0.0592 C.ar 1 UNK 0.1536
4 C2 -2.8050 -2.1788 0.1725 C.ar 1 UNK 0.1771
5 C3 -2.6320 -0.9676 -0.4766 C.ar 1 UNK 0.3379
6 N1 -3.6059 -0.4306 -1.2346 N.ar 1 UNK -0.1588
7 N2 -1.6632 -2.4539 0.8274 N.ar 1 UNK -0.2989
8 C4 -0.7754 -1.4554 0.6243 C.ar 1 UNK 0.2499
9 N3 -1.3925 -0.5516 -0.1677 N.ar 1 UNK -0.1333
10 S -6.0457 -0.4639 -2.3941 S.3 1 UNK -0.0855
11 C5 -7.4709 -1.0046 -1.4040 C.3 1 UNK 0.0093
12 C6 -7.4531 -0.2171 -0.0799 C.3 1 UNK 0.0522
13 C7 -7.9048 -1.1190 1.0851 C.3 1 UNK 0.3909
14 N4 -4.2159 -4.0330 0.6882 N.pl3 1 UNK -0.3264
15 C8 -5.5367 -4.6322 0.7355 C.3 1 UNK 0.0195
16 C9 -0.8480 0.6658 -0.5986 C.3 1 UNK 0.2980
17 O 0.4514 0.9065 -0.0491 O.3 1 UNK -0.3093
18 C10 0.6440 2.3208 -0.0852 C.3 1 UNK 0.1176
19 C11 -0.7000 2.8730 0.4255 C.3 1 UNK 0.1184
20 C12 -1.7124 1.8512 -0.1224 C.3 1 UNK 0.1728
21 O1 -2.4002 2.4064 -1.2457 O.3 1 UNK -0.3803
22 O2 -0.7455 2.8159 1.8548 O.3 1 UNK -0.3862
23 P 4.4335 2.8930 0.8311 P.3 1 UNK 0.2202
24 O3 3.0551 2.5093 0.1163 O.3 1 UNK -0.3245
25 C13 1.8258 2.7486 0.8048 C.3 1 UNK 0.0838
26 C14 -5.7637 -5.5199 -0.5027 C.3 1 UNK 0.0090
27 S1 -6.6360 -4.5385 -1.7612 S.3 1 UNK -0.1626
28 C15 -8.1442 -4.1621 -0.8191 C.3 1 UNK -0.0181
29 F -9.1452 -1.6175 0.8320 F 1 UNK -0.1707
30 F1 -7.9402 -0.3841 2.2286 F 1 UNK -0.1707
31 F2 -7.0255 -2.1452 1.2375 F 1 UNK -0.1707
32 O4 5.6349 2.6765 -0.2056 O.3 1 UNK -0.2482
33 P1 7.0588 3.0782 0.4097 P.3 1 UNK 0.3830
34 C16 8.3376 2.8187 -0.8704 C.3 1 UNK 0.3177
35 P2 9.9746 3.2732 -0.1943 P.3 1 UNK 0.3752
36 O5 10.2997 2.3520 1.0731 O.3 1 UNK -0.3216
37 O6 4.3661 4.4257 1.2872 O.3 1 UNK -0.4371
38 O7 4.6192 2.0246 2.0278 O.2 1 UNK -0.5170
39 O8 7.0673 4.6191 0.8401 O.3 1 UNK -0.3213
40 O9 7.3726 2.2265 1.5914 O.2 1 UNK -0.2545
41 Cl 8.3485 1.1190 -1.3534 Cl 1 UNK -0.0751
42 Cl1 7.9765 3.8333 -2.2709 Cl 1 UNK -0.0751
43 O10 9.9566 4.8097 0.2502 O.3 1 UNK -0.3216
44 O11 11.0151 3.0685 -1.2407 O.2 1 UNK -0.2550
45 H -1.4993 -3.2583 1.3708 H 1 UNK 0.1712
46 H1 0.1840 -1.3953 0.9999 H 1 UNK 0.1600
47 H2 -7.3981 -2.0533 -1.2044 H 1 UNK 0.0383
48 H3 -8.3830 -0.8235 -1.9334 H 1 UNK 0.0383
49 H4 -8.1170 0.6185 -0.1573 H 1 UNK 0.0360
50 H5 -6.4563 0.1228 0.1094 H 1 UNK 0.0360
51 H6 -3.4573 -4.4898 1.1184 H 1 UNK 0.1475
52 H7 -6.2753 -3.8582 0.7555 H 1 UNK 0.0470
53 H8 -5.6148 -5.2351 1.6160 H 1 UNK 0.0470
54 H9 -0.8043 0.5932 -1.6652 H 1 UNK 0.1445
55 H10 0.8939 2.6895 -1.0581 H 1 UNK 0.0648
56 H11 -0.8746 3.8861 0.1288 H 1 UNK 0.0649
57 H12 -2.4417 1.5704 0.6085 H 1 UNK 0.0716
58 H13 -1.7561 2.6683 -1.9221 H 1 UNK 0.2103
59 H14 -0.5893 1.9043 2.1471 H 1 UNK 0.2100
60 H15 1.8105 2.1834 1.7132 H 1 UNK 0.0591
61 H16 1.7418 3.7912 1.0304 H 1 UNK 0.0591
62 H17 -6.3548 -6.3704 -0.2341 H 1 UNK 0.0391
63 H18 -4.8253 -5.8605 -0.8877 H 1 UNK 0.0391
64 H19 -8.8017 -3.5695 -1.4203 H 1 UNK 0.0340
65 H20 -7.8856 -3.6205 0.0667 H 1 UNK 0.0340
66 H21 -8.6332 -5.0747 -0.5491 H 1 UNK 0.0340
67 H22 9.6213 2.4866 1.7532 H 1 UNK 0.2198
68 H23 6.8628 5.1713 0.0693 H 1 UNK 0.2199
69 H24 9.2787 4.9413 0.9314 H 1 UNK 0.2198
@<TRIPOS>BOND
1 1 2 ar
2 6 1 ar
3 1 10 1
4 3 2 ar
5 4 3 ar
6 3 14 1
7 5 4 ar
8 7 4 ar
9 5 6 ar
10 9 5 ar
11 8 7 ar
12 9 8 ar
13 10 11 1
14 11 12 1
15 12 13 1
16 13 29 1
17 13 30 1
18 13 31 1
19 14 15 1
20 15 26 1
21 16 9 1
22 17 16 1
23 20 16 1
24 18 17 1
25 18 19 1
26 25 18 1
27 19 20 1
28 19 22 1
29 20 21 1
30 24 23 1
31 23 32 1
32 23 37 1
33 23 38 2
34 24 25 1
35 26 27 1
36 27 28 1
37 32 33 1
38 33 34 1
39 33 39 1
40 33 40 2
41 34 35 1
42 34 41 1
43 34 42 1
44 35 36 1
45 35 43 1
46 35 44 2
47 7 45 1
48 8 46 1
49 11 47 1
50 11 48 1
51 12 49 1
52 12 50 1
53 14 51 1
54 15 52 1
55 15 53 1
56 16 54 1
57 18 55 1
58 19 56 1
59 20 57 1
60 21 58 1
61 22 59 1
62 25 60 1
63 25 61 1
64 26 62 1
65 26 63 1
66 28 64 1
67 28 65 1
68 28 66 1
69 36 67 1
70 39 68 1
71 43 69 1
@<TRIPOS>MOLECULE
FDBD01418
52 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 6.5693 0.2796 -0.3970 Cl 1 UNK -0.0816
2 O 0.9071 -1.0700 0.1739 O.3 1 UNK -0.4905
3 O1 -6.8829 -1.5559 -0.9931 O.3 1 UNK -0.3828
4 O2 1.8436 2.6079 -1.2860 O.2 1 UNK -0.2701
5 N -3.2140 1.1702 0.6214 N.4 1 UNK 0.2354
6 N1 0.4212 1.5769 0.2277 N.am 1 UNK -0.3080
7 N2 5.4194 -2.4508 0.3122 N.pl3 1 UNK -0.3565
8 C -0.6580 2.5332 0.1224 C.3 1 UNK 0.0330
9 C1 -1.6244 2.1535 -1.0020 C.3 1 UNK 0.0061
10 C2 -1.4157 2.6582 1.4463 C.3 1 UNK 0.0061
11 C3 -2.4890 0.9430 -0.6359 C.3 1 UNK -0.0302
12 C4 -2.2868 1.4306 1.7307 C.3 1 UNK -0.0302
13 C5 -4.0740 0.0280 0.9302 C.3 1 UNK -0.0298
14 C6 -5.0585 -0.2166 -0.2088 C.3 1 UNK 0.0109
15 C7 1.5965 1.6995 -0.4972 C.2 1 UNK 0.2479
16 C8 2.5829 0.6356 -0.2997 C.ar 1 UNK 0.0800
17 C9 -5.9833 -1.3879 0.0939 C.3 1 UNK 0.0521
18 C10 2.2046 -0.6565 0.0091 C.ar 1 UNK 0.1377
19 C11 3.1339 -1.6675 0.2040 C.ar 1 UNK 0.0202
20 C12 2.4322 -2.9106 0.5908 C.3 1 UNK 0.0119
21 C13 1.0077 -2.5138 0.1999 C.3 1 UNK 0.0938
22 C14 3.9479 0.9003 -0.4256 C.ar 1 UNK -0.0259
23 C15 4.4889 -1.4168 0.0926 C.ar 1 UNK 0.0500
24 C16 4.8950 -0.1195 -0.2321 C.ar 1 UNK 0.0628
25 C17 -7.7635 -2.6506 -0.7776 C.3 1 UNK 0.0364
26 H -3.7992 1.9969 0.5011 H 1 UNK 0.2033
27 H1 0.3176 0.8103 0.8367 H 1 UNK 0.1493
28 H2 5.1052 -3.3557 0.5396 H 1 UNK 0.1424
29 H3 6.3841 -2.2688 0.2383 H 1 UNK 0.1424
30 H4 -0.2223 3.4823 -0.1105 H 1 UNK 0.0502
31 H5 -1.0581 1.9201 -1.8793 H 1 UNK 0.0335
32 H6 -2.2766 2.9849 -1.1701 H 1 UNK 0.0335
33 H7 -2.0430 3.5240 1.4042 H 1 UNK 0.0335
34 H8 -0.6941 2.7390 2.2322 H 1 UNK 0.0335
35 H9 -3.1959 0.7688 -1.4200 H 1 UNK 0.0815
36 H10 -1.8492 0.0946 -0.5101 H 1 UNK 0.0815
37 H11 -1.6550 0.5776 1.8653 H 1 UNK 0.0815
38 H12 -2.8596 1.6184 2.6148 H 1 UNK 0.0815
39 H13 -4.6177 0.2285 1.8297 H 1 UNK 0.0815
40 H14 -3.4646 -0.8424 1.0565 H 1 UNK 0.0815
41 H15 -4.5101 -0.4288 -1.1027 H 1 UNK 0.0339
42 H16 -5.6578 0.6617 -0.3286 H 1 UNK 0.0339
43 H17 -5.4046 -2.2787 0.2224 H 1 UNK 0.0561
44 H18 -6.5316 -1.1946 0.9922 H 1 UNK 0.0561
45 H19 2.5196 -3.1112 1.6382 H 1 UNK 0.0348
46 H20 2.8008 -3.8069 0.1372 H 1 UNK 0.0348
47 H21 0.7799 -2.9061 -0.7692 H 1 UNK 0.0700
48 H22 0.3152 -2.9101 0.9128 H 1 UNK 0.0700
49 H23 4.2642 1.8535 -0.6629 H 1 UNK 0.0641
50 H24 -8.4243 -2.7467 -1.6137 H 1 UNK 0.0523
51 H25 -8.3348 -2.4793 0.1107 H 1 UNK 0.0523
52 H26 -7.1943 -3.5499 -0.6677 H 1 UNK 0.0523
@<TRIPOS>BOND
1 1 24 1
2 2 18 1
3 2 21 1
4 3 17 1
5 3 25 1
6 4 15 2
7 5 11 1
8 5 12 1
9 5 13 1
10 6 8 1
11 6 15 am
12 7 23 1
13 8 9 1
14 8 10 1
15 9 11 1
16 10 12 1
17 13 14 1
18 14 17 1
19 15 16 1
20 16 18 ar
21 16 22 ar
22 18 19 ar
23 19 20 1
24 19 23 ar
25 20 21 1
26 22 24 ar
27 23 24 ar
28 5 26 1
29 6 27 1
30 7 28 1
31 7 29 1
32 8 30 1
33 9 31 1
34 9 32 1
35 10 33 1
36 10 34 1
37 11 35 1
38 11 36 1
39 12 37 1
40 12 38 1
41 13 39 1
42 13 40 1
43 14 41 1
44 14 42 1
45 17 43 1
46 17 44 1
47 20 45 1
48 20 46 1
49 21 47 1
50 21 48 1
51 22 49 1
52 25 50 1
53 25 51 1
54 25 52 1
@<TRIPOS>MOLECULE
FDBD01419
55 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 4.1848 -2.5656 -0.3934 S.O2 1 UNK 0.0563
2 O 3.0881 -2.5884 -1.3492 O.2 1 UNK -0.1532
3 O1 5.4000 -3.3187 -0.6639 O.2 1 UNK -0.1532
4 N -6.5720 -0.9547 -0.7950 N.4 1 UNK -0.1145
5 N1 -1.0158 0.0966 0.3859 N.3 1 UNK -0.2880
6 N2 -5.4120 -1.0290 -1.4761 N.4 1 UNK -0.1626
7 N3 3.0284 2.4404 -0.3213 N.3 1 UNK -0.2835
8 N4 1.0327 1.2590 0.0350 N.3 1 UNK -0.1990
9 N5 0.9978 3.5567 -0.6908 N.3 1 UNK -0.2225
10 N6 3.5896 -3.0141 1.1434 N.3 1 UNK -0.2035
11 C -5.1109 -0.3149 0.6590 C.3 1 UNK 0.0721
12 C1 -4.4744 -0.6355 -0.5961 C.3 1 UNK 0.1113
13 C2 -6.4501 -0.5298 0.4957 C.3 1 UNK 0.2143
14 C3 -2.4275 -0.0620 0.4252 C.3 1 UNK 0.0370
15 C4 -3.0807 -0.5121 -0.7432 C.3 1 UNK -0.0110
16 C5 -4.4981 0.1294 1.8238 C.3 1 UNK -0.0447
17 C6 -3.1049 0.2430 1.6476 C.3 1 UNK -0.0394
18 C7 -7.6038 -0.3842 1.4035 C.3 1 UNK 0.0236
19 C8 -0.3161 1.2732 0.0197 C.3 1 UNK 0.1303
20 C9 4.6234 -0.8967 -0.1025 C.3 1 UNK 0.1096
21 C10 -7.7980 -1.3189 -1.4682 C.3 1 UNK 0.1642
22 C11 5.9002 -0.5518 0.3411 C.3 1 UNK -0.0240
23 C12 3.9653 1.4638 -0.1052 C.3 1 UNK 0.0354
24 C13 -0.2507 -1.1505 0.4950 C.3 1 UNK 0.0071
25 C14 3.6696 0.0971 -0.3227 C.3 1 UNK -0.0138
26 C15 6.2229 0.7866 0.5650 C.3 1 UNK -0.0552
27 C16 5.2691 1.7802 0.3449 C.3 1 UNK -0.0401
28 C17 1.6166 2.4175 -0.3259 C.3 1 UNK 0.2212
29 C18 -1.0681 2.3745 -0.3338 C.3 1 UNK -0.0031
30 C19 6.9448 -1.5910 0.5862 C.3 1 UNK -0.0379
31 C20 -0.3502 3.4998 -0.6836 C.3 1 UNK 0.0345
32 H -5.2800 -1.3092 -2.4106 H 1 UNK 0.2366
33 H1 3.4131 3.3270 -0.5091 H 1 UNK 0.1550
34 H2 3.2899 -3.9888 1.1207 H 1 UNK 0.1442
35 H3 2.7970 -2.4203 1.3876 H 1 UNK 0.1442
36 H4 -2.5833 -0.7297 -1.6209 H 1 UNK 0.0659
37 H5 -4.9966 0.3471 2.7008 H 1 UNK 0.0627
38 H6 -2.5393 0.5655 2.4483 H 1 UNK 0.0636
39 H7 -8.5005 -0.6565 0.8871 H 1 UNK 0.0337
40 H8 -7.6748 0.6323 1.7298 H 1 UNK 0.0337
41 H9 -7.4729 -1.0229 2.2520 H 1 UNK 0.0337
42 H10 -7.5793 -1.6115 -2.4739 H 1 UNK 0.1016
43 H11 -8.4626 -0.4804 -1.4772 H 1 UNK 0.1016
44 H12 -8.2597 -2.1344 -0.9519 H 1 UNK 0.1016
45 H13 -0.9064 -1.9477 0.7768 H 1 UNK 0.0432
46 H14 0.5122 -1.0372 1.2366 H 1 UNK 0.0432
47 H15 0.2001 -1.3761 -0.4488 H 1 UNK 0.0432
48 H16 2.7284 -0.1700 -0.6512 H 1 UNK 0.0656
49 H17 7.1674 1.0417 0.8935 H 1 UNK 0.0621
50 H18 5.5195 2.7670 0.5139 H 1 UNK 0.0636
51 H19 -2.1000 2.3578 -0.3364 H 1 UNK 0.0667
52 H20 6.5429 -2.5587 0.3698 H 1 UNK 0.0278
53 H21 7.2520 -1.5533 1.6105 H 1 UNK 0.0278
54 H22 7.7878 -1.4054 -0.0461 H 1 UNK 0.0278
55 H23 -0.8743 4.3463 -0.9552 H 1 UNK 0.0832
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 10 1
4 1 20 1
5 4 6 1
6 4 13 1
7 4 21 1
8 5 14 1
9 5 19 1
10 5 24 1
11 6 12 1
12 7 23 1
13 7 28 1
14 8 19 1
15 8 28 1
16 9 28 1
17 9 31 1
18 11 12 1
19 11 13 1
20 11 16 1
21 12 15 1
22 13 18 1
23 14 15 1
24 14 17 1
25 16 17 1
26 19 29 1
27 20 22 1
28 20 25 1
29 22 26 1
30 22 30 1
31 23 25 1
32 23 27 1
33 26 27 1
34 29 31 1
35 6 32 1
36 7 33 1
37 10 34 1
38 10 35 1
39 15 36 1
40 16 37 1
41 17 38 1
42 18 39 1
43 18 40 1
44 18 41 1
45 21 42 1
46 21 43 1
47 21 44 1
48 24 45 1
49 24 46 1
50 24 47 1
51 25 48 1
52 26 49 1
53 27 50 1
54 29 51 1
55 30 52 1
56 30 53 1
57 30 54 1
58 31 55 1
@<TRIPOS>MOLECULE
FDBD01420
62 66 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.3284 1.9670 2.4381 S.3 1 UNK -0.1303
2 S1 3.6136 3.3909 1.1051 S.3 1 UNK -0.0644
3 S2 5.4684 1.2803 -0.0774 S.2 1 UNK -0.0685
4 S3 -2.1903 -4.0696 -0.9088 S.2 1 UNK 0.0495
5 P 0.5926 -1.6992 -3.0939 P.3 1 UNK -0.0651
6 O -1.3460 2.8606 -2.0097 O.2 1 UNK -0.2731
7 O1 2.0544 2.4088 -1.9924 O.co2 1 UNK -0.5433
8 O2 1.9142 4.6725 -1.6929 O.co2 1 UNK -0.5433
9 O3 -4.0045 1.1775 -1.3697 O.2 1 UNK -0.2683
10 O4 -5.5248 0.1600 1.1414 O.2 1 UNK -0.3934
11 O5 1.2556 -0.8520 -1.8710 O.3 1 UNK -0.5839
12 O6 1.9376 -2.3636 -3.7269 O.3 1 UNK -0.5839
13 O7 -0.0719 -0.7685 -4.0777 O.2 1 UNK -0.6439
14 N -0.2251 3.1097 0.0479 N.am 1 UNK -0.2526
15 N1 -2.6493 1.2991 0.5431 N.am 1 UNK -0.2963
16 N2 -4.8463 -1.0015 0.7468 N.2 1 UNK -0.0760
17 N3 3.2957 0.7207 1.2069 N.ar 1 UNK -0.2324
18 N4 -1.9113 -1.5836 -1.3119 N.ar 1 UNK -0.2019
19 N5 -3.3307 -3.0907 -0.1727 N.ar 1 UNK -0.1854
20 N6 2.1248 -4.1383 1.7481 N.ar 1 UNK -0.2064
21 N7 -0.2631 -2.9281 -2.3829 N.pl3 1 UNK -0.3093
22 C -1.0081 3.1622 1.2673 C.3 1 UNK 0.1041
23 C1 -2.1995 2.6839 0.4077 C.3 1 UNK 0.1286
24 C2 -1.2526 2.9143 -0.8059 C.2 1 UNK 0.2439
25 C3 1.1271 3.2445 -0.0046 C.2 1 UNK 0.0704
26 C4 1.3023 2.7889 2.4931 C.3 1 UNK 0.0288
27 C5 1.8736 3.1418 1.1214 C.2 1 UNK 0.0252
28 C6 1.7677 3.4658 -1.3783 C.2 1 UNK 0.0867
29 C7 -3.5049 0.6987 -0.3644 C.2 1 UNK 0.2700
30 C8 -3.8280 -0.7305 -0.0127 C.2 1 UNK 0.2084
31 C9 4.0504 1.7120 0.7873 C.ar 1 UNK 0.1396
32 C10 -3.0073 -1.8412 -0.5061 C.ar 1 UNK 0.1969
33 C11 3.8727 -0.4735 0.8211 C.ar 1 UNK 0.0798
34 C12 5.0538 -0.3725 0.1163 C.ar 1 UNK 0.0042
35 C13 3.2706 -1.7359 1.1403 C.ar 1 UNK 0.0121
36 C14 -1.3622 -2.7405 -1.6107 C.ar 1 UNK 0.1811
37 C15 1.8881 -1.8374 1.2636 C.ar 1 UNK 0.0113
38 C16 4.0680 -2.8610 1.3272 C.ar 1 UNK 0.0113
39 C17 -6.6160 -0.2247 1.9631 C.3 1 UNK 0.1151
40 C18 1.3335 -3.0711 1.5734 C.ar 1 UNK 0.1716
41 C19 3.4582 -4.0687 1.6354 C.ar 1 UNK 0.1716
42 C20 1.5121 -5.4230 2.0740 C.3 1 UNK 0.1404
43 C21 -7.3644 1.0158 2.4018 C.3 1 UNK -0.0281
44 H -2.3305 0.7722 1.3112 H 1 UNK 0.1499
45 H1 0.0456 -3.8513 -2.5303 H 1 UNK 0.1520
46 H2 -1.1311 4.0153 1.9014 H 1 UNK 0.0644
47 H3 -3.1669 3.1256 0.5257 H 1 UNK 0.0622
48 H4 1.9912 2.1344 2.9850 H 1 UNK 0.0431
49 H5 1.1628 3.7129 3.0144 H 1 UNK 0.0431
50 H6 5.6040 -1.1696 -0.2400 H 1 UNK 0.0716
51 H7 1.2863 -1.0102 1.1271 H 1 UNK 0.0683
52 H8 5.0942 -2.7983 1.2382 H 1 UNK 0.0683
53 H9 -6.2510 -0.7463 2.8231 H 1 UNK 0.0720
54 H10 -7.2723 -0.8676 1.4146 H 1 UNK 0.0720
55 H11 0.3104 -3.1668 1.6694 H 1 UNK 0.1376
56 H12 4.0323 -4.9143 1.7780 H 1 UNK 0.1376
57 H13 0.4496 -5.3083 2.1266 H 1 UNK 0.0993
58 H14 1.8811 -5.7648 3.0184 H 1 UNK 0.0993
59 H15 1.7566 -6.1373 1.3158 H 1 UNK 0.0993
60 H16 -6.7044 1.6555 2.9497 H 1 UNK 0.0263
61 H17 -8.1872 0.7342 3.0252 H 1 UNK 0.0263
62 H18 -7.7306 1.5346 1.5406 H 1 UNK 0.0263
@<TRIPOS>BOND
1 1 22 1
2 1 26 1
3 2 27 1
4 2 31 1
5 3 31 ar
6 3 34 ar
7 4 19 ar
8 4 36 ar
9 5 11 1
10 5 12 1
11 5 13 2
12 5 21 1
13 6 24 2
14 7 28 ar
15 8 28 ar
16 9 29 2
17 10 16 1
18 10 39 1
19 14 22 1
20 14 24 am
21 14 25 1
22 15 23 1
23 15 29 am
24 16 30 2
25 17 31 ar
26 17 33 ar
27 18 32 ar
28 18 36 ar
29 19 32 ar
30 20 40 ar
31 20 41 ar
32 20 42 1
33 21 36 1
34 22 23 1
35 23 24 1
36 25 27 2
37 25 28 1
38 26 27 1
39 29 30 1
40 30 32 1
41 33 34 ar
42 33 35 1
43 35 37 ar
44 35 38 ar
45 37 40 ar
46 38 41 ar
47 39 43 1
48 15 44 1
49 21 45 1
50 22 46 1
51 23 47 1
52 26 48 1
53 26 49 1
54 34 50 1
55 37 51 1
56 38 52 1
57 39 53 1
58 39 54 1
59 40 55 1
60 41 56 1
61 42 57 1
62 42 58 1
63 42 59 1
64 43 60 1
65 43 61 1
66 43 62 1
@<TRIPOS>MOLECULE
FDBD01421
35 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.4628 -3.0843 -0.1971 O.3 1 UNK -0.4951
2 O1 3.3981 -1.7378 0.2396 O.2 1 UNK -0.2761
3 N 3.6582 0.5759 0.2900 N.am 1 UNK -0.3152
4 C 0.0274 1.5153 -0.3381 C.ar 1 UNK -0.0381
5 C1 1.4414 1.1295 -0.6442 C.3 1 UNK -0.0115
6 C2 -0.9849 0.5575 -0.1637 C.ar 1 UNK -0.0112
7 C3 -2.3022 0.9875 0.1238 C.ar 1 UNK -0.0174
8 C4 2.2991 0.9238 0.6076 C.3 1 UNK 0.0156
9 C5 -0.2550 2.8773 -0.2309 C.ar 1 UNK -0.0579
10 C6 -0.7183 -0.8174 -0.2679 C.ar 1 UNK -0.0120
11 C7 -2.5684 2.3625 0.2281 C.ar 1 UNK -0.0540
12 C8 -3.3144 0.0297 0.2982 C.ar 1 UNK -0.0506
13 C9 -1.5505 3.3002 0.0517 C.ar 1 UNK -0.0609
14 C10 -1.7363 -1.7551 -0.0915 C.ar 1 UNK 0.1207
15 C11 -3.0317 -1.3323 0.1912 C.ar 1 UNK -0.0194
16 C12 4.0950 -0.7322 0.1321 C.2 1 UNK 0.2099
17 C13 5.5557 -0.8123 -0.2220 C.3 1 UNK 0.0121
18 C14 -2.5503 -3.9880 -0.0067 C.3 1 UNK 0.0788
19 H 4.3124 1.3031 0.1789 H 1 UNK 0.1487
20 H1 1.8840 1.9037 -1.2354 H 1 UNK 0.0328
21 H2 1.4089 0.1940 -1.1626 H 1 UNK 0.0328
22 H3 2.3003 1.8303 1.1761 H 1 UNK 0.0465
23 H4 1.8761 0.1131 1.1633 H 1 UNK 0.0465
24 H5 0.4972 3.5717 -0.3612 H 1 UNK 0.0620
25 H6 0.2403 -1.1374 -0.4771 H 1 UNK 0.0660
26 H7 -3.5269 2.6826 0.4374 H 1 UNK 0.0624
27 H8 -4.2772 0.3365 0.5077 H 1 UNK 0.0625
28 H9 -1.7583 4.3080 0.1308 H 1 UNK 0.0618
29 H10 -3.7838 -2.0268 0.3218 H 1 UNK 0.0654
30 H11 5.8403 -1.8379 -0.3319 H 1 UNK 0.0322
31 H12 6.1365 -0.3624 0.5559 H 1 UNK 0.0322
32 H13 5.7287 -0.2936 -1.1417 H 1 UNK 0.0322
33 H14 -2.2016 -4.9937 -0.1158 H 1 UNK 0.0660
34 H15 -3.3085 -3.7923 -0.7359 H 1 UNK 0.0660
35 H16 -2.9564 -3.8557 0.9744 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 14 1
2 1 18 1
3 2 16 2
4 3 8 1
5 3 16 am
6 4 5 1
7 4 6 ar
8 4 9 ar
9 5 8 1
10 6 7 ar
11 6 10 ar
12 7 11 ar
13 7 12 ar
14 9 13 ar
15 10 14 ar
16 11 13 ar
17 12 15 ar
18 14 15 ar
19 16 17 1
20 3 19 1
21 5 20 1
22 5 21 1
23 8 22 1
24 8 23 1
25 9 24 1
26 10 25 1
27 11 26 1
28 12 27 1
29 13 28 1
30 15 29 1
31 17 30 1
32 17 31 1
33 17 32 1
34 18 33 1
35 18 34 1
36 18 35 1
@<TRIPOS>MOLECULE
FDBD01422
65 67 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 8.4589 0.5614 0.9068 O.2 1 UNK -0.2688
2 O1 10.0292 -1.5800 0.3925 O.3 1 UNK -0.2949
3 N -6.5334 1.2299 0.0374 N.4 1 UNK 0.2315
4 N1 -0.7138 0.5486 0.0148 N.4 1 UNK 0.2272
5 N2 8.6679 -1.5781 0.0577 N.am 1 UNK -0.1940
6 C -4.4787 0.5482 0.5281 C.3 1 UNK 0.0145
7 C1 -3.0429 0.5511 0.8785 C.3 1 UNK -0.0042
8 C2 -5.2890 -0.6014 0.3113 C.3 1 UNK 0.0101
9 C3 -5.2719 1.6586 0.3526 C.3 1 UNK -0.0218
10 C4 -6.5732 -0.1458 0.0052 C.3 1 UNK -0.0191
11 C5 -2.1244 0.5750 -0.3565 C.3 1 UNK -0.0332
12 C6 -5.0524 -1.9900 0.3462 C.3 1 UNK -0.0447
13 C7 -4.9604 3.0977 0.4512 C.3 1 UNK -0.0214
14 C8 -7.6368 -1.0130 -0.2688 C.3 1 UNK -0.0094
15 C9 0.1343 0.5820 -1.1680 C.3 1 UNK -0.0308
16 C10 -6.1068 -2.8692 0.0742 C.3 1 UNK -0.0524
17 C11 -7.3783 -2.3860 -0.2282 C.3 1 UNK -0.0480
18 C12 1.5967 0.5625 -0.8103 C.3 1 UNK -0.0008
19 C13 2.2536 -0.6538 -0.6869 C.3 1 UNK -0.0449
20 C14 2.2668 1.7608 -0.6082 C.3 1 UNK -0.0449
21 C15 3.6082 -0.6721 -0.3546 C.3 1 UNK -0.0463
22 C16 3.6215 1.7426 -0.2761 C.3 1 UNK -0.0463
23 C17 4.2921 0.5260 -0.1492 C.3 1 UNK -0.0224
24 C18 5.7046 0.5068 0.1972 C.2 1 UNK -0.0759
25 C19 6.5467 -0.5289 -0.0173 C.2 1 UNK -0.0015
26 C20 7.9814 -0.4330 0.3705 C.2 1 UNK 0.2590
27 H 10.4247 -2.4270 0.1335 H 1 UNK 0.2414
28 H1 -6.7949 1.5962 -0.8779 H 1 UNK 0.2019
29 H2 -7.1860 1.5655 0.7459 H 1 UNK 0.2019
30 H3 -0.5223 -0.3050 0.5393 H 1 UNK 0.2013
31 H4 -0.5110 1.3696 0.5851 H 1 UNK 0.2013
32 H5 8.2331 -2.3487 -0.3739 H 1 UNK 0.1825
33 H6 -3.4396 0.5410 0.7832 H 1 UNK 0.0362
34 H7 -2.8284 -0.3300 1.4464 H 1 UNK 0.0322
35 H8 -2.8511 1.4425 1.4384 H 1 UNK 0.0322
36 H9 -4.4726 -1.2669 0.4998 H 1 UNK 0.0360
37 H10 -4.5580 2.4323 0.5439 H 1 UNK 0.0851
38 H11 -7.5745 -0.4296 -0.2434 H 1 UNK 0.0853
39 H12 -2.3385 -0.2797 -0.9636 H 1 UNK 0.0814
40 H13 -2.3100 1.4834 -0.8906 H 1 UNK 0.0814
41 H14 -4.6973 -2.2221 1.3285 H 1 UNK 0.0270
42 H15 -4.3706 -2.1524 -0.4623 H 1 UNK 0.0270
43 H16 -5.8396 3.6685 0.2366 H 1 UNK 0.0284
44 H17 -4.1936 3.3457 -0.2526 H 1 UNK 0.0284
45 H18 -4.6221 3.3224 1.4411 H 1 UNK 0.0284
46 H19 -7.9926 -0.7830 -1.2514 H 1 UNK 0.0320
47 H20 -8.3363 -0.8443 0.5231 H 1 UNK 0.0320
48 H21 -0.0753 1.4750 -1.7190 H 1 UNK 0.0816
49 H22 -0.0761 -0.2896 -1.7520 H 1 UNK 0.0816
50 H23 -6.2145 -3.4928 0.9370 H 1 UNK 0.0265
51 H24 -5.8027 -3.3283 -0.8432 H 1 UNK 0.0265
52 H25 -7.6279 -2.7710 -1.1948 H 1 UNK 0.0267
53 H26 -7.9581 -2.7094 0.6109 H 1 UNK 0.0267
54 H27 2.6458 0.5586 -0.5999 H 1 UNK 0.0352
55 H28 2.1568 -1.1565 -1.6265 H 1 UNK 0.0270
56 H29 1.7814 -1.1099 0.1580 H 1 UNK 0.0270
57 H30 1.7592 2.2716 0.1832 H 1 UNK 0.0270
58 H31 2.2507 2.2235 -1.5728 H 1 UNK 0.0270
59 H32 4.1136 -1.1844 -1.1464 H 1 UNK 0.0271
60 H33 3.6180 -1.1298 0.6125 H 1 UNK 0.0271
61 H34 3.7162 2.2469 0.6628 H 1 UNK 0.0271
62 H35 4.0893 2.1938 -1.1261 H 1 UNK 0.0271
63 H36 3.6696 1.0932 0.5108 H 1 UNK 0.0343
64 H37 6.0955 1.3517 0.6425 H 1 UNK 0.0576
65 H38 6.1920 -1.3941 -0.4539 H 1 UNK 0.0667
@<TRIPOS>BOND
1 1 26 2
2 2 5 1
3 3 9 1
4 3 10 1
5 4 11 1
6 4 15 1
7 5 26 am
8 6 7 1
9 6 8 1
10 6 9 1
11 7 11 1
12 8 10 1
13 8 12 1
14 9 13 1
15 10 14 1
16 12 16 1
17 14 17 1
18 15 18 1
19 16 17 1
20 18 19 1
21 18 20 1
22 19 21 1
23 20 22 1
24 21 23 1
25 22 23 1
26 23 24 1
27 24 25 2
28 25 26 1
29 2 27 1
30 3 28 1
31 3 29 1
32 4 30 1
33 4 31 1
34 5 32 1
35 6 33 1
36 7 34 1
37 7 35 1
38 8 36 1
39 9 37 1
40 10 38 1
41 11 39 1
42 11 40 1
43 12 41 1
44 12 42 1
45 13 43 1
46 13 44 1
47 13 45 1
48 14 46 1
49 14 47 1
50 15 48 1
51 15 49 1
52 16 50 1
53 16 51 1
54 17 52 1
55 17 53 1
56 18 54 1
57 19 55 1
58 19 56 1
59 20 57 1
60 20 58 1
61 21 59 1
62 21 60 1
63 22 61 1
64 22 62 1
65 23 63 1
66 24 64 1
67 25 65 1
@<TRIPOS>MOLECULE
FDBD01423
60 64 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.6539 -0.7935 -0.0443 O.2 1 UNK -0.2630
2 O1 -5.2901 -2.3943 0.0792 O.2 1 UNK -0.2753
3 O2 4.2415 4.7044 0.3809 O.2 1 UNK -0.2686
4 O3 4.2176 -5.1098 -0.4262 O.3 1 UNK -0.4951
5 N -0.2018 1.4032 -0.1468 N.am 1 UNK -0.2622
6 N1 -5.6743 -0.0783 0.0162 N.am 1 UNK -0.2714
7 N2 3.3615 0.3416 -0.0085 N.4 1 UNK -0.0641
8 N3 4.4199 1.1707 0.0724 N.4 1 UNK -0.1515
9 N4 6.0746 3.3533 0.2808 N.am 1 UNK -0.3240
10 C 1.3993 3.3431 0.2047 C.3 1 UNK -0.0026
11 C1 0.1326 2.8147 -0.4920 C.3 1 UNK 0.0245
12 C2 2.4574 2.3219 0.1260 C.3 1 UNK 0.0669
13 C3 2.1584 0.9858 0.0121 C.3 1 UNK 0.3054
14 C4 -6.6672 0.9607 -0.3063 C.3 1 UNK 0.0198
15 C5 -8.0527 0.6974 0.2592 C.3 1 UNK -0.0363
16 C6 -8.4842 -0.7032 -0.1155 C.3 1 UNK -0.0433
17 C7 -7.5097 -1.6904 0.4887 C.3 1 UNK 0.0245
18 C8 0.8300 0.4224 -0.0521 C.2 1 UNK 0.3183
19 C9 -1.5934 1.0267 -0.1047 C.3 1 UNK 0.0369
20 C10 -4.2785 0.2995 -0.0253 C.3 1 UNK 0.0364
21 C11 -6.0521 -1.4263 0.1524 C.2 1 UNK 0.2198
22 C12 3.8595 2.3819 0.1573 C.3 1 UNK 0.1678
23 C13 -1.9831 -0.0981 0.6158 C.3 1 UNK -0.0385
24 C14 -2.5362 1.7907 -0.7855 C.3 1 UNK -0.0385
25 C15 -3.3291 -0.4626 0.6557 C.3 1 UNK -0.0385
26 C16 -3.8821 1.4261 -0.7458 C.3 1 UNK -0.0385
27 C17 3.5777 -1.0325 -0.1138 C.3 1 UNK 0.2388
28 C18 4.6921 3.5452 0.2709 C.2 1 UNK 0.2635
29 C19 3.7155 -1.6105 -1.3692 C.3 1 UNK 0.0159
30 C20 3.6524 -1.8051 1.0382 C.3 1 UNK 0.0159
31 C21 3.9313 -2.9848 -1.4745 C.3 1 UNK -0.0137
32 C22 3.8679 -3.1792 0.9329 C.3 1 UNK -0.0137
33 C23 4.0073 -3.7690 -0.3235 C.3 1 UNK 0.1205
34 C24 4.2845 -5.8517 0.7907 C.3 1 UNK 0.0788
35 H 5.3770 0.9402 0.0697 H 1 UNK 0.2373
36 H1 6.6784 4.1271 0.3573 H 1 UNK 0.1453
37 H2 6.4459 2.4441 0.2113 H 1 UNK 0.1453
38 H3 1.1816 3.5544 1.2308 H 1 UNK 0.0331
39 H4 1.7281 4.2392 -0.2788 H 1 UNK 0.0331
40 H5 -0.6917 3.4353 -0.2086 H 1 UNK 0.0472
41 H6 0.3230 2.8406 -1.5446 H 1 UNK 0.0472
42 H7 -6.7471 1.0291 -1.3711 H 1 UNK 0.0469
43 H8 -6.3196 1.8673 0.1432 H 1 UNK 0.0469
44 H9 -8.7451 1.4057 -0.1456 H 1 UNK 0.0281
45 H10 -8.0308 0.7942 1.3246 H 1 UNK 0.0281
46 H11 -8.4868 -0.8061 -1.1805 H 1 UNK 0.0270
47 H12 -9.4701 -0.8917 0.2550 H 1 UNK 0.0270
48 H13 -7.7621 -2.6680 0.1344 H 1 UNK 0.0358
49 H14 -7.5985 -1.5930 1.5506 H 1 UNK 0.0358
50 H15 -1.2791 -0.6606 1.1188 H 1 UNK 0.0637
51 H16 -2.2409 2.6240 -1.3178 H 1 UNK 0.0637
52 H17 -3.6224 -1.2960 1.1890 H 1 UNK 0.0637
53 H18 -4.5845 1.9899 -1.2495 H 1 UNK 0.0637
54 H19 3.6586 -1.0271 -2.2186 H 1 UNK 0.0685
55 H20 3.5491 -1.3653 1.9660 H 1 UNK 0.0685
56 H21 4.0347 -3.4212 -2.4040 H 1 UNK 0.0656
57 H22 3.9242 -3.7595 1.7845 H 1 UNK 0.0656
58 H23 4.4521 -6.8851 0.5696 H 1 UNK 0.0660
59 H24 3.3629 -5.7460 1.3240 H 1 UNK 0.0660
60 H25 5.0886 -5.4804 1.3910 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 18 2
2 2 21 2
3 3 28 2
4 4 33 1
5 4 34 1
6 5 11 1
7 5 18 am
8 5 19 1
9 6 14 1
10 6 20 1
11 6 21 am
12 7 8 1
13 7 13 1
14 7 27 1
15 8 22 1
16 9 28 am
17 10 11 1
18 10 12 1
19 12 13 1
20 12 22 1
21 13 18 1
22 14 15 1
23 15 16 1
24 16 17 1
25 17 21 1
26 19 23 1
27 19 24 1
28 20 25 1
29 20 26 1
30 22 28 1
31 23 25 1
32 24 26 1
33 27 29 1
34 27 30 1
35 29 31 1
36 30 32 1
37 31 33 1
38 32 33 1
39 8 35 1
40 9 36 1
41 9 37 1
42 10 38 1
43 10 39 1
44 11 40 1
45 11 41 1
46 14 42 1
47 14 43 1
48 15 44 1
49 15 45 1
50 16 46 1
51 16 47 1
52 17 48 1
53 17 49 1
54 23 50 1
55 24 51 1
56 25 52 1
57 26 53 1
58 29 54 1
59 30 55 1
60 31 56 1
61 32 57 1
62 34 58 1
63 34 59 1
64 34 60 1
@<TRIPOS>MOLECULE
FDBD01424
50 50 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 7.4356 -0.3500 -1.3229 O.3 1 UNK -0.3907
2 O1 6.7311 -3.8908 0.5329 O.co2 1 UNK -0.5494
3 O2 5.4664 -2.4087 1.6046 O.co2 1 UNK -0.5494
4 O3 3.3864 2.9419 1.5651 O.2 1 UNK -0.2761
5 N 3.7694 2.2546 -0.5593 N.am 1 UNK -0.3120
6 N1 3.4278 -0.6119 0.5865 N.pl3 1 UNK -0.1100
7 N2 1.9076 -0.1408 2.1605 N.pl3 1 UNK -0.2892
8 N3 1.4326 0.2802 0.0065 N.pl3 1 UNK -0.2892
9 C 5.1069 0.2453 -0.9838 C.3 1 UNK 0.0412
10 C1 6.2893 -0.6200 -0.5124 C.3 1 UNK 0.0710
11 C2 3.8642 -0.6443 -0.7986 C.3 1 UNK 0.1227
12 C3 4.9775 1.5515 -0.1703 C.3 1 UNK 0.0344
13 C4 5.8531 -2.0842 -0.7184 C.3 1 UNK 0.0282
14 C5 4.3649 -2.0623 -1.1223 C.3 1 UNK -0.0051
15 C6 6.1936 2.4894 -0.3272 C.3 1 UNK -0.0226
16 C7 6.5393 2.6908 -1.8161 C.3 1 UNK -0.0514
17 C8 7.4134 1.9588 0.4523 C.3 1 UNK -0.0514
18 C9 6.0260 -2.8475 0.5634 C.2 1 UNK 0.0474
19 C10 7.6207 3.7775 -1.9646 C.3 1 UNK -0.0650
20 C11 7.0770 1.8588 1.9521 C.3 1 UNK -0.0650
21 C12 3.0681 2.9067 0.3873 C.2 1 UNK 0.2102
22 C13 2.2596 -0.1590 0.9095 C.cat 1 UNK 0.3768
23 C14 1.8274 3.6165 -0.0691 C.3 1 UNK 0.0122
24 H 7.7122 0.5709 -1.1952 H 1 UNK 0.2098
25 H1 3.4684 2.2549 -1.4967 H 1 UNK 0.1490
26 H2 2.5268 -0.4711 2.8509 H 1 UNK 0.2546
27 H3 1.0218 0.2033 2.4177 H 1 UNK 0.2546
28 H4 1.6905 0.2703 -0.9436 H 1 UNK 0.2546
29 H5 0.5489 0.6224 0.2732 H 1 UNK 0.2546
30 H6 5.2376 0.5584 -1.9986 H 1 UNK 0.0379
31 H7 6.5419 -0.4187 0.5077 H 1 UNK 0.0604
32 H8 3.0458 -0.3280 -1.4110 H 1 UNK 0.0734
33 H9 4.9328 1.2683 0.8606 H 1 UNK 0.0506
34 H10 6.4437 -2.5590 -1.4739 H 1 UNK 0.0387
35 H11 4.2594 -2.2652 -2.1676 H 1 UNK 0.0307
36 H12 3.8035 -2.8076 -0.5986 H 1 UNK 0.0307
37 H13 5.9301 3.4398 0.0878 H 1 UNK 0.0319
38 H14 5.6599 2.9915 -2.3463 H 1 UNK 0.0266
39 H15 6.9091 1.7707 -2.2179 H 1 UNK 0.0266
40 H16 8.2380 2.6273 0.3179 H 1 UNK 0.0266
41 H17 7.6701 0.9874 0.0843 H 1 UNK 0.0266
42 H18 7.2562 4.7004 -1.5642 H 1 UNK 0.0230
43 H19 7.8568 3.9065 -3.0002 H 1 UNK 0.0230
44 H20 8.5002 3.4805 -1.4325 H 1 UNK 0.0230
45 H21 6.8195 2.8280 2.3253 H 1 UNK 0.0230
46 H22 7.9272 1.4861 2.4842 H 1 UNK 0.0230
47 H23 6.2507 1.1929 2.0887 H 1 UNK 0.0230
48 H24 1.3610 4.0933 0.7676 H 1 UNK 0.0322
49 H25 1.1498 2.9092 -0.4998 H 1 UNK 0.0322
50 H26 2.0866 4.3532 -0.8006 H 1 UNK 0.0322
@<TRIPOS>BOND
1 18 2 ar
2 18 3 ar
3 21 4 2
4 12 5 1
5 5 21 am
6 6 22 2
7 22 7 1
8 22 8 1
9 10 9 1
10 11 9 1
11 9 12 1
12 10 1 1
13 13 10 1
14 11 6 1
15 14 11 1
16 12 15 1
17 13 14 1
18 13 18 1
19 15 16 1
20 15 17 1
21 16 19 1
22 17 20 1
23 21 23 1
24 1 24 1
25 5 25 1
26 7 26 1
27 7 27 1
28 8 28 1
29 8 29 1
30 9 30 1
31 10 31 1
32 11 32 1
33 12 33 1
34 13 34 1
35 14 35 1
36 14 36 1
37 15 37 1
38 16 38 1
39 16 39 1
40 17 40 1
41 17 41 1
42 19 42 1
43 19 43 1
44 19 44 1
45 20 45 1
46 20 46 1
47 20 47 1
48 23 48 1
49 23 49 1
50 23 50 1
@<TRIPOS>MOLECULE
FDBD01425
67 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -3.4272 -2.3178 2.9379 Cl 1 UNK -0.0816
2 Cl1 -6.4494 -3.9339 -1.1946 Cl 1 UNK -0.0797
3 O 3.1741 2.1538 0.0733 O.3 1 UNK -0.4880
4 O1 2.2602 -0.2777 1.0724 O.3 1 UNK -0.4914
5 O2 -5.5008 -1.3906 -2.4856 O.3 1 UNK -0.4936
6 N 5.8664 -0.0243 -0.2385 N.4 1 UNK 0.2428
7 N1 6.9437 -2.7069 -0.2030 N.4 1 UNK 0.2405
8 N2 -2.8012 0.0769 1.1756 N.pl3 1 UNK -0.3117
9 N3 -1.3104 3.7073 -0.3234 N.ar 1 UNK -0.2535
10 N4 -5.7400 2.0607 0.5366 N.1 1 UNK -0.1908
11 C 6.1009 -0.7349 1.0245 C.3 1 UNK 0.0094
12 C1 6.8117 -0.4795 -1.2653 C.3 1 UNK 0.0094
13 C2 5.9989 -2.2508 0.8240 C.3 1 UNK 0.0092
14 C3 6.7112 -1.9955 -1.4659 C.3 1 UNK 0.0092
15 C4 5.9646 1.4213 -0.0469 C.3 1 UNK -0.0283
16 C5 5.2262 2.1546 -1.1619 C.3 1 UNK 0.0217
17 C6 6.8436 -4.1523 -0.3952 C.3 1 UNK -0.0427
18 C7 3.7454 1.8001 -1.1787 C.3 1 UNK 0.0946
19 C8 1.8327 1.9190 0.2296 C.ar 1 UNK 0.1639
20 C9 1.3812 0.7037 0.7291 C.ar 1 UNK 0.1622
21 C10 -0.9064 1.4899 0.5296 C.ar 1 UNK 0.0265
22 C11 0.9169 2.9150 -0.1184 C.ar 1 UNK 0.0097
23 C12 -0.4553 2.7262 0.0216 C.ar 1 UNK 0.0765
24 C13 0.0144 0.4878 0.8795 C.ar 1 UNK -0.0053
25 C14 -2.2876 1.2993 0.6707 C.ar 1 UNK 0.0598
26 C15 -3.1713 2.3084 0.3161 C.ar 1 UNK 0.0915
27 C16 -2.6359 3.4832 -0.1719 C.ar 1 UNK 0.0474
28 C17 -3.6648 -0.8837 0.6286 C.ar 1 UNK 0.0535
29 C18 -4.1656 -0.6788 -0.6571 C.ar 1 UNK 0.0041
30 C19 1.7106 -1.4937 1.5769 C.3 1 UNK 0.0790
31 C20 -4.0248 -2.0259 1.3435 C.ar 1 UNK 0.0637
32 C21 -5.0265 -1.6163 -1.2276 C.ar 1 UNK 0.1402
33 C22 -4.5890 2.1718 0.4377 C.1 1 UNK 0.1026
34 C23 -4.8856 -2.9635 0.7729 C.ar 1 UNK -0.0197
35 C24 -5.3865 -2.7586 -0.5127 C.ar 1 UNK 0.0840
36 C25 -5.0743 -0.1941 -3.1332 C.3 1 UNK 0.0789
37 H 4.9204 -0.2361 -0.5557 H 1 UNK 0.2038
38 H1 7.8898 -2.4964 0.1147 H 1 UNK 0.2035
39 H2 -2.4919 -0.1387 2.0851 H 1 UNK 0.1522
40 H3 5.3694 -0.4260 1.7417 H 1 UNK 0.0868
41 H4 7.0855 -0.5007 1.3717 H 1 UNK 0.0868
42 H5 7.8069 -0.2315 -0.9602 H 1 UNK 0.0868
43 H6 6.5730 0.0047 -2.1892 H 1 UNK 0.0868
44 H7 6.2213 -2.7424 1.7480 H 1 UNK 0.0868
45 H8 5.0055 -2.4879 0.5049 H 1 UNK 0.0868
46 H9 5.7342 -2.2369 -1.8294 H 1 UNK 0.0868
47 H10 7.4571 -2.2975 -2.1711 H 1 UNK 0.0868
48 H11 6.9950 1.7095 -0.0570 H 1 UNK 0.0815
49 H12 5.5210 1.6788 0.8922 H 1 UNK 0.0815
50 H13 5.6591 1.8837 -2.1022 H 1 UNK 0.0350
51 H14 5.3173 3.2066 -0.9892 H 1 UNK 0.0350
52 H15 5.8578 -4.4002 -0.7294 H 1 UNK 0.0778
53 H16 7.0419 -4.6499 0.5311 H 1 UNK 0.0778
54 H17 7.5578 -4.4650 -1.1280 H 1 UNK 0.0778
55 H18 3.2557 2.3395 -1.9624 H 1 UNK 0.0698
56 H19 3.6254 0.7505 -1.3488 H 1 UNK 0.0698
57 H20 1.2662 3.8128 -0.4884 H 1 UNK 0.0677
58 H21 -0.3248 -0.4136 1.2502 H 1 UNK 0.0662
59 H22 -3.2875 4.2379 -0.4379 H 1 UNK 0.0843
60 H23 -3.8992 0.1663 -1.1861 H 1 UNK 0.0674
61 H24 2.5030 -2.1751 1.8064 H 1 UNK 0.0660
62 H25 1.0691 -1.9283 0.8390 H 1 UNK 0.0660
63 H26 1.1475 -1.2898 2.4636 H 1 UNK 0.0660
64 H27 -5.1518 -3.8087 1.3018 H 1 UNK 0.0648
65 H28 -5.5153 -0.1387 -4.1065 H 1 UNK 0.0660
66 H29 -4.0082 -0.1984 -3.2244 H 1 UNK 0.0660
67 H30 -5.3793 0.6528 -2.5547 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 31 1
2 2 35 1
3 3 18 1
4 3 19 1
5 4 20 1
6 4 30 1
7 5 32 1
8 5 36 1
9 6 11 1
10 6 12 1
11 6 15 1
12 7 13 1
13 7 14 1
14 7 17 1
15 8 25 1
16 8 28 1
17 9 23 ar
18 9 27 ar
19 10 33 3
20 11 13 1
21 12 14 1
22 15 16 1
23 16 18 1
24 19 20 ar
25 19 22 ar
26 20 24 ar
27 21 23 ar
28 21 24 ar
29 21 25 ar
30 22 23 ar
31 25 26 ar
32 26 27 ar
33 26 33 1
34 28 29 ar
35 28 31 ar
36 29 32 ar
37 31 34 ar
38 32 35 ar
39 34 35 ar
40 6 37 1
41 7 38 1
42 8 39 1
43 11 40 1
44 11 41 1
45 12 42 1
46 12 43 1
47 13 44 1
48 13 45 1
49 14 46 1
50 14 47 1
51 15 48 1
52 15 49 1
53 16 50 1
54 16 51 1
55 17 52 1
56 17 53 1
57 17 54 1
58 18 55 1
59 18 56 1
60 22 57 1
61 24 58 1
62 27 59 1
63 29 60 1
64 30 61 1
65 30 62 1
66 30 63 1
67 34 64 1
68 36 65 1
69 36 66 1
70 36 67 1
@<TRIPOS>MOLECULE
FDBD01426
39 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 7.9692 -0.0927 -0.0896 F 1 UNK -0.2055
2 O -6.0532 0.0999 -0.0263 O.3 1 UNK -0.4504
3 O1 -4.4790 1.7582 0.0225 O.2 1 UNK -0.2261
4 N 1.6558 -0.4436 0.0502 N.pl3 1 UNK -0.3249
5 N1 -0.3818 -1.6784 0.0069 N.ar 1 UNK -0.2161
6 N2 -3.8854 -0.5103 -0.0114 N.am 1 UNK -0.2480
7 N3 -2.4122 -2.8994 -0.0400 N.pl3 1 UNK -0.3416
8 C 2.4233 0.8028 0.0796 C.3 1 UNK 0.0357
9 C1 3.8946 0.5655 0.0356 C.ar 1 UNK -0.0302
10 C2 0.2817 -0.4768 0.0363 C.ar 1 UNK 0.1212
11 C3 -2.4895 -0.4939 0.0055 C.ar 1 UNK 0.0761
12 C4 -0.4243 0.7383 0.0506 C.ar 1 UNK -0.0200
13 C5 -1.7334 -1.6549 -0.0076 C.ar 1 UNK 0.1398
14 C6 4.6125 0.4081 1.2211 C.ar 1 UNK -0.0544
15 C7 4.5532 0.5007 -1.1923 C.ar 1 UNK -0.0544
16 C8 -1.8147 0.7216 0.0351 C.ar 1 UNK -0.0338
17 C9 5.9889 0.1860 1.1787 C.ar 1 UNK -0.0261
18 C10 5.9296 0.2787 -1.2346 C.ar 1 UNK -0.0261
19 C11 6.6476 0.1214 -0.0491 C.ar 1 UNK 0.1234
20 C12 -4.7663 0.5677 -0.0027 C.2 1 UNK 0.4046
21 C13 -7.0840 1.0943 -0.0201 C.3 1 UNK 0.0913
22 C14 -8.4325 0.4070 -0.0484 C.3 1 UNK -0.0305
23 H 2.1464 -1.2971 0.0399 H 1 UNK 0.1478
24 H1 -4.3019 -1.4021 -0.0322 H 1 UNK 0.1583
25 H2 -1.8994 -3.7397 -0.0499 H 1 UNK 0.1438
26 H3 -3.3963 -2.9231 -0.0526 H 1 UNK 0.1438
27 H4 2.1871 1.3306 0.9799 H 1 UNK 0.0511
28 H5 2.1582 1.3697 -0.7883 H 1 UNK 0.0511
29 H6 0.0850 1.6356 0.0724 H 1 UNK 0.0652
30 H7 4.1253 0.4560 2.1296 H 1 UNK 0.0622
31 H8 4.0221 0.6170 -2.0695 H 1 UNK 0.0622
32 H9 -2.3436 1.6077 0.0455 H 1 UNK 0.0638
33 H10 6.5200 0.0695 2.0559 H 1 UNK 0.0646
34 H11 6.4168 0.2308 -2.1431 H 1 UNK 0.0646
35 H12 -6.9828 1.7212 -0.8813 H 1 UNK 0.0695
36 H13 -7.0024 1.6938 0.8624 H 1 UNK 0.0695
37 H14 -8.5095 -0.1911 -0.9323 H 1 UNK 0.0262
38 H15 -9.2084 1.1438 -0.0476 H 1 UNK 0.0262
39 H16 -8.5327 -0.2175 0.8147 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 19 1
2 2 20 1
3 2 21 1
4 3 20 2
5 4 8 1
6 4 10 1
7 5 10 ar
8 5 13 ar
9 6 11 1
10 6 20 am
11 7 13 1
12 8 9 1
13 9 14 ar
14 9 15 ar
15 10 12 ar
16 11 13 ar
17 11 16 ar
18 12 16 ar
19 14 17 ar
20 15 18 ar
21 17 19 ar
22 18 19 ar
23 21 22 1
24 4 23 1
25 6 24 1
26 7 25 1
27 7 26 1
28 8 27 1
29 8 28 1
30 12 29 1
31 14 30 1
32 15 31 1
33 16 32 1
34 17 33 1
35 18 34 1
36 21 35 1
37 21 36 1
38 22 37 1
39 22 38 1
40 22 39 1
@<TRIPOS>MOLECULE
FDBD01427
49 52 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 1.9592 0.2904 1.1166 C.3 1 UNK -0.0533
2 C1 0.7312 8.4435 0.1701 C.ar 1 UNK -0.0437
3 C2 3.0814 7.8708 0.2616 C.ar 1 UNK -0.0437
4 C3 0.4042 7.0874 0.0934 C.ar 1 UNK -0.0513
5 C4 2.7529 6.5150 0.1852 C.ar 1 UNK -0.0513
6 C5 6.3794 -2.0161 0.1292 C.ar 1 UNK -0.0237
7 C6 6.8124 -0.8453 0.7552 C.ar 1 UNK -0.0234
8 C7 4.3522 -0.8849 -0.5457 C.ar 1 UNK -0.0176
9 C8 2.4075 10.2319 0.3325 C.1 1 UNK 0.0992
10 C9 -0.2231 4.1823 -0.0798 C.ar 1 UNK 0.0033
11 C10 4.2993 2.4069 -1.1596 C.3 1 UNK 0.2108
12 C11 7.7973 2.8607 -1.1688 C.ar 1 UNK 0.1651
13 C12 6.0415 3.9304 -0.3642 C.ar 1 UNK 0.2726
14 C13 2.3819 1.1818 -0.0678 C.3 1 UNK 0.0441
15 C14 2.0699 8.8346 0.2540 C.ar 1 UNK 0.0518
16 C15 1.4146 6.1217 0.1005 C.ar 1 UNK 0.0009
17 C16 5.1455 -2.0341 -0.5243 C.ar 1 UNK 0.1239
18 C17 4.7770 0.2904 0.0815 C.ar 1 UNK 0.0286
19 C18 6.0185 0.3042 0.7288 C.ar 1 UNK 0.1297
20 C19 1.0770 4.6825 0.0184 C.ar 1 UNK 0.0784
21 C20 1.5186 2.4427 -0.0579 C.ar 1 UNK 0.0851
22 C21 3.8857 1.5403 0.0493 C.3 1 UNK 0.1630
23 F 4.7262 -3.1434 -1.1253 F 1 UNK -0.2055
24 F1 6.4620 1.4085 1.3232 F 1 UNK -0.2051
25 N 2.6791 11.3557 0.3957 N.1 1 UNK -0.1909
26 N1 7.3814 3.9244 -0.4594 N.ar 1 UNK -0.2928
27 N2 6.6933 2.1784 -1.5308 N.ar 1 UNK 0.0139
28 N3 2.0078 3.6994 0.0302 N.ar 1 UNK -0.2437
29 N4 5.6446 2.8319 -1.0330 N.ar 1 UNK -0.0682
30 O 4.0641 2.2983 1.2516 O.3 1 UNK -0.3768
31 S -0.2240 2.5136 -0.1566 S.2 1 UNK -0.0795
32 H 0.9208 0.0480 1.0278 H 1 UNK 0.0237
33 H1 2.1259 0.8143 2.0346 H 1 UNK 0.0237
34 H2 2.5375 -0.6099 1.1096 H 1 UNK 0.0237
35 H3 -0.0155 9.1558 0.1648 H 1 UNK 0.0631
36 H4 4.0701 8.1601 0.3236 H 1 UNK 0.0631
37 H5 -0.5846 6.7984 0.0314 H 1 UNK 0.0624
38 H6 3.4998 5.8028 0.1913 H 1 UNK 0.0624
39 H7 6.9681 -2.8634 0.1494 H 1 UNK 0.0647
40 H8 7.7234 -0.8290 1.2398 H 1 UNK 0.0647
41 H9 3.4413 -0.9034 -1.0304 H 1 UNK 0.0651
42 H10 -1.0729 4.7675 -0.1020 H 1 UNK 0.0715
43 H11 3.6628 3.2655 -1.2106 H 1 UNK 0.1089
44 H12 4.2053 1.8222 -2.0507 H 1 UNK 0.1089
45 H13 8.7741 2.6143 -1.3929 H 1 UNK 0.1090
46 H14 5.4474 4.6243 0.1159 H 1 UNK 0.1623
47 H15 2.2397 0.6621 -0.9922 H 1 UNK 0.0400
48 H16 7.9753 4.6034 -0.0652 H 1 UNK 0.1720
49 H17 3.4984 3.0858 1.2243 H 1 UNK 0.2109
@<TRIPOS>BOND
1 4 2 ar
2 5 3 ar
3 7 6 ar
4 14 1 1
5 2 15 ar
6 3 15 ar
7 15 9 1
8 16 4 ar
9 16 5 ar
10 17 6 ar
11 8 17 ar
12 18 8 ar
13 19 7 ar
14 18 19 ar
15 20 10 ar
16 20 16 1
17 14 21 1
18 11 22 1
19 22 14 1
20 22 18 1
21 22 30 1
22 17 23 1
23 19 24 1
24 9 25 3
25 26 12 ar
26 13 26 ar
27 12 27 ar
28 28 20 ar
29 21 28 ar
30 29 11 1
31 29 13 ar
32 29 27 ar
33 10 31 ar
34 31 21 ar
35 1 32 1
36 1 33 1
37 1 34 1
38 2 35 1
39 3 36 1
40 4 37 1
41 5 38 1
42 6 39 1
43 7 40 1
44 8 41 1
45 10 42 1
46 11 43 1
47 11 44 1
48 12 45 1
49 13 46 1
50 14 47 1
51 26 48 1
52 30 49 1
@<TRIPOS>MOLECULE
FDBD01428
13 13 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 2.4020 0.0000 -0.0002 N.pl3 1 UNK -0.3579
2 N1 -1.8029 0.0001 -0.0001 N.ar 1 UNK -0.2631
3 C 0.9924 -0.0001 0.0002 C.ar 1 UNK 0.0274
4 C1 0.2944 1.2026 0.0002 C.ar 1 UNK -0.0229
5 C2 0.2944 -1.2026 0.0001 C.ar 1 UNK -0.0229
6 C3 -1.0901 1.1488 -0.0001 C.ar 1 UNK 0.0293
7 C4 -1.0902 -1.1488 0.0000 C.ar 1 UNK 0.0293
8 H 2.8942 0.8526 -0.0001 H 1 UNK 0.1423
9 H1 2.8943 -0.8526 -0.0006 H 1 UNK 0.1423
10 H2 0.7919 2.1068 0.0004 H 1 UNK 0.0651
11 H3 0.7919 -2.1068 0.0001 H 1 UNK 0.0651
12 H4 -1.6093 2.0407 -0.0003 H 1 UNK 0.0830
13 H5 -1.6094 -2.0407 0.0000 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 3 1
2 2 6 ar
3 2 7 ar
4 3 4 ar
5 3 5 ar
6 4 6 ar
7 5 7 ar
8 1 8 1
9 1 9 1
10 4 10 1
11 5 11 1
12 6 12 1
13 7 13 1
@<TRIPOS>MOLECULE
FDBD01429
145 152 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 16.3274 -6.3066 1.1455 C.3 1 UNK 0.0994
2 C1 17.3336 -5.1979 0.7751 C.3 1 UNK -0.0258
3 N 14.9423 -5.9116 0.9395 N.am 1 UNK -0.3025
4 C2 16.6484 -7.5997 0.4516 C.2 1 UNK 0.2340
5 C3 18.7587 -5.5917 1.2076 C.3 1 UNK -0.0461
6 C4 19.7637 -4.6552 0.5124 C.3 1 UNK -0.0126
7 C5 21.1692 -4.8682 1.1031 C.3 1 UNK -0.0354
8 N1 22.1714 -4.2798 0.2029 N.4 1 UNK 0.2185
9 N2 17.4201 -8.4623 1.1411 N.am 1 UNK -0.3022
10 O 16.2108 -7.8239 -0.6658 O.2 1 UNK -0.2738
11 C6 14.5495 -5.4063 -0.2483 C.2 1 UNK 0.2343
12 C7 13.1065 -5.0097 -0.3668 C.3 1 UNK 0.1034
13 O1 15.2884 -5.2489 -1.2068 O.2 1 UNK -0.2738
14 N3 12.2644 -6.1909 -0.3573 N.am 1 UNK -0.3019
15 C8 12.7047 -4.0722 0.7884 C.3 1 UNK 0.0013
16 C9 17.7422 -9.7484 0.5482 C.3 1 UNK 0.1034
17 C10 19.0208 -10.3191 1.1917 C.3 1 UNK -0.0007
18 C11 16.5833 -10.6958 0.7025 C.2 1 UNK 0.2343
19 O2 16.7596 -11.8340 1.1077 O.2 1 UNK -0.2738
20 N4 15.3743 -10.2045 0.3700 N.am 1 UNK -0.3021
21 C12 20.1869 -9.3592 0.9869 C.ar 1 UNK -0.0449
22 C13 20.7157 -8.6675 2.0790 C.ar 1 UNK -0.0550
23 C14 21.8251 -7.8368 1.9052 C.ar 1 UNK -0.0197
24 C15 22.3977 -7.6789 0.6401 C.ar 1 UNK 0.1210
25 C16 21.8309 -8.3334 -0.4591 C.ar 1 UNK -0.0197
26 C17 20.7292 -9.1750 -0.2872 C.ar 1 UNK -0.0550
27 O3 23.5263 -6.8710 0.4941 O.3 1 UNK -0.4874
28 C18 24.0041 -6.7286 -0.8489 C.3 1 UNK 0.1146
29 C19 25.2410 -5.8384 -0.8416 C.ar 1 UNK -0.0104
30 C20 25.1015 -4.4487 -0.8806 C.ar 1 UNK -0.0554
31 C21 26.2360 -3.6330 -0.8793 C.ar 1 UNK -0.0614
32 C22 27.5092 -4.2073 -0.8380 C.ar 1 UNK -0.0617
33 C23 27.6482 -5.5971 -0.7951 C.ar 1 UNK -0.0614
34 C24 26.5138 -6.4130 -0.7970 C.ar 1 UNK -0.0554
35 C25 14.2082 -11.0629 0.4610 C.3 1 UNK 0.1036
36 C26 13.0060 -10.2736 0.9033 C.2 1 UNK 0.2369
37 C27 13.9441 -11.6969 -0.9184 C.3 1 UNK -0.0007
38 C28 15.0868 -12.6470 -1.2536 C.ar 1 UNK -0.0451
39 C29 16.1339 -12.2155 -2.0716 C.ar 1 UNK -0.0585
40 C30 17.2061 -13.0704 -2.3388 C.ar 1 UNK -0.0615
41 C31 17.2195 -14.3613 -1.8044 C.ar 1 UNK -0.0617
42 C32 16.1579 -14.8014 -1.0095 C.ar 1 UNK -0.0615
43 C33 15.0883 -13.9450 -0.7368 C.ar 1 UNK -0.0585
44 N5 11.8648 -10.9477 1.1678 N.am 1 UNK -0.2847
45 O4 13.1011 -9.0609 1.0103 O.2 1 UNK -0.2735
46 C34 11.0148 -6.1026 -0.8550 C.2 1 UNK 0.2385
47 O5 10.5515 -5.0785 -1.3319 O.2 1 UNK -0.2734
48 C35 10.1792 -7.3517 -0.7995 C.3 1 UNK 0.1250
49 C36 8.7027 -7.0182 -0.6016 C.ar 1 UNK -0.0184
50 N6 10.6351 -8.1965 0.2897 N.am 1 UNK -0.2988
51 C37 8.2705 -6.4102 0.5802 C.ar 1 UNK -0.0563
52 C38 6.9159 -6.1201 0.7604 C.ar 1 UNK -0.0614
53 C39 5.9943 -6.4367 -0.2412 C.ar 1 UNK -0.0617
54 C40 6.4276 -7.0400 -1.4247 C.ar 1 UNK -0.0614
55 C41 7.7827 -7.3282 -1.6061 C.ar 1 UNK -0.0563
56 C42 10.1341 -9.4399 0.4169 C.2 1 UNK 0.2345
57 O6 9.2970 -9.9119 -0.3365 O.2 1 UNK -0.2737
58 C43 10.6677 -10.2393 1.5743 C.3 1 UNK 0.1058
59 C44 11.8142 -12.3910 1.0502 C.3 1 UNK 0.0527
60 C45 9.7287 -11.4195 1.8953 C.3 1 UNK 0.0131
61 C46 10.2999 -12.6493 1.1532 C.3 1 UNK 0.1224
62 O7 9.7820 -12.7053 -0.1859 O.3 1 UNK -0.4454
63 C47 8.4731 -12.9836 -0.2502 C.2 1 UNK 0.4008
64 O8 7.9358 -13.0114 -1.3458 O.2 1 UNK -0.2265
65 N7 7.8101 -13.2208 0.9023 N.am 1 UNK -0.2760
66 C48 6.3862 -13.4978 0.8528 C.3 1 UNK 0.0547
67 C49 5.6143 -12.1801 0.6511 C.3 1 UNK -0.0194
68 N8 4.1824 -12.4702 0.4903 N.4 1 UNK 0.2196
69 C50 13.5386 -2.7980 0.7252 C.3 1 UNK -0.0201
70 C51 13.2204 -1.6434 0.0167 C.3 1 UNK 0.0029
71 C52 14.7605 -2.5806 1.3682 C.3 1 UNK 0.0060
72 C53 14.2528 -0.7424 0.2377 C.3 1 UNK 0.0467
73 N9 15.1548 -1.3297 1.0457 N.4 1 UNK -0.3604
74 C54 14.2450 0.5294 -0.3362 C.3 1 UNK -0.0378
75 C55 13.1489 0.8555 -1.1433 C.3 1 UNK -0.0598
76 C56 12.1082 -0.0569 -1.3646 C.3 1 UNK -0.0611
77 C57 12.1232 -1.3314 -0.7863 C.3 1 UNK -0.0523
78 H 16.4346 -6.4682 2.1978 H 1 UNK 0.0594
79 H1 17.0545 -4.2906 1.2688 H 1 UNK 0.0288
80 H2 17.3208 -5.0612 -0.2861 H 1 UNK 0.0288
81 H3 14.2894 -6.0134 1.6693 H 1 UNK 0.1495
82 H4 18.9542 -6.6044 0.9228 H 1 UNK 0.0268
83 H5 18.8540 -5.5039 2.2697 H 1 UNK 0.0268
84 H6 19.4652 -3.6388 0.6633 H 1 UNK 0.0317
85 H7 19.7838 -4.8732 -0.5350 H 1 UNK 0.0317
86 H8 21.3566 -5.9163 1.2097 H 1 UNK 0.0813
87 H9 21.2292 -4.3968 2.0618 H 1 UNK 0.0813
88 H10 22.1136 -4.7297 -0.7107 H 1 UNK 0.1994
89 H11 23.1033 -4.4208 0.5930 H 1 UNK 0.1994
90 H12 21.9927 -3.2807 0.1018 H 1 UNK 0.1994
91 H13 17.7606 -8.2244 2.0337 H 1 UNK 0.1495
92 H14 12.9735 -4.4889 -1.2920 H 1 UNK 0.0598
93 H15 12.5997 -7.0421 0.0063 H 1 UNK 0.1495
94 H16 12.8764 -4.5644 1.7228 H 1 UNK 0.0337
95 H17 11.6678 -3.8234 0.7004 H 1 UNK 0.0337
96 H18 17.9250 -9.6195 -0.4982 H 1 UNK 0.0598
97 H19 19.2542 -11.2603 0.7395 H 1 UNK 0.0336
98 H20 18.8556 -10.4488 2.2409 H 1 UNK 0.0336
99 H21 15.2826 -9.2719 0.0681 H 1 UNK 0.1495
100 H22 20.2876 -8.7700 3.0124 H 1 UNK 0.0621
101 H23 22.2240 -7.3370 2.7152 H 1 UNK 0.0654
102 H24 22.2285 -8.1938 -1.4011 H 1 UNK 0.0654
103 H25 20.3169 -9.6596 -1.0997 H 1 UNK 0.0621
104 H26 23.2438 -6.2820 -1.4551 H 1 UNK 0.0748
105 H27 24.2517 -7.6895 -1.2492 H 1 UNK 0.0748
106 H28 24.1610 -4.0249 -0.9104 H 1 UNK 0.0621
107 H29 26.1336 -2.6065 -0.9088 H 1 UNK 0.0618
108 H30 28.3471 -3.6049 -0.8392 H 1 UNK 0.0618
109 H31 28.5886 -6.0209 -0.7620 H 1 UNK 0.0618
110 H32 26.6161 -7.4394 -0.7655 H 1 UNK 0.0621
111 H33 14.3897 -11.8305 1.1841 H 1 UNK 0.0598
112 H34 13.8863 -10.9289 -1.6612 H 1 UNK 0.0336
113 H35 13.0198 -12.2356 -0.8981 H 1 UNK 0.0336
114 H36 16.1154 -11.2670 -2.4778 H 1 UNK 0.0620
115 H37 17.9879 -12.7486 -2.9306 H 1 UNK 0.0618
116 H38 18.0145 -14.9906 -1.9970 H 1 UNK 0.0618
117 H39 16.1640 -15.7587 -0.6240 H 1 UNK 0.0618
118 H40 14.3008 -14.2706 -0.1547 H 1 UNK 0.0620
119 H41 10.2869 -7.8678 -1.7306 H 1 UNK 0.0646
120 H42 11.3048 -7.8632 0.9298 H 1 UNK 0.1498
121 H43 8.9516 -6.1757 1.3193 H 1 UNK 0.0621
122 H44 6.5958 -5.6720 1.6332 H 1 UNK 0.0618
123 H45 4.9933 -6.2248 -0.1067 H 1 UNK 0.0618
124 H46 5.7469 -7.2727 -2.1647 H 1 UNK 0.0618
125 H47 8.1038 -7.7699 -2.4818 H 1 UNK 0.0621
126 H48 10.7994 -9.5475 2.3798 H 1 UNK 0.0598
127 H49 12.3479 -12.8677 1.8457 H 1 UNK 0.0501
128 H50 12.2643 -12.7740 0.1582 H 1 UNK 0.0501
129 H51 8.7379 -11.2076 1.5514 H 1 UNK 0.0324
130 H52 9.6739 -11.5947 2.9494 H 1 UNK 0.0324
131 H53 10.0509 -13.5568 1.6625 H 1 UNK 0.0751
132 H54 8.2860 -13.2060 1.7640 H 1 UNK 0.1522
133 H55 6.0794 -13.9542 1.7707 H 1 UNK 0.0516
134 H56 6.1796 -14.1608 0.0388 H 1 UNK 0.0516
135 H57 5.9782 -11.6841 -0.2244 H 1 UNK 0.0829
136 H58 5.7567 -11.5495 1.5037 H 1 UNK 0.0829
137 H59 4.0465 -13.0714 -0.3224 H 1 UNK 0.1995
138 H60 3.6716 -11.5975 0.3569 H 1 UNK 0.1995
139 H61 3.8355 -12.9431 1.3248 H 1 UNK 0.1995
140 H62 15.2645 -3.2477 1.9731 H 1 UNK 0.0810
141 H63 15.9867 -0.9062 1.3584 H 1 UNK 0.1653
142 H64 15.0128 1.1994 -0.1730 H 1 UNK 0.0638
143 H65 13.1061 1.7873 -1.5847 H 1 UNK 0.0618
144 H66 11.3152 0.2164 -1.9658 H 1 UNK 0.0618
145 H67 11.3599 -2.0073 -0.9461 H 1 UNK 0.0624
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 4 1
4 2 5 1
5 3 11 am
6 4 9 am
7 4 10 2
8 5 6 1
9 6 7 1
10 7 8 1
11 9 16 1
12 11 12 1
13 11 13 2
14 12 14 1
15 12 15 1
16 14 46 am
17 15 69 1
18 16 17 1
19 16 18 1
20 17 21 1
21 18 19 2
22 18 20 am
23 20 35 1
24 21 22 ar
25 21 26 ar
26 22 23 ar
27 23 24 ar
28 24 25 ar
29 24 27 1
30 25 26 ar
31 27 28 1
32 28 29 1
33 29 30 ar
34 29 34 ar
35 30 31 ar
36 31 32 ar
37 32 33 ar
38 33 34 ar
39 35 36 1
40 35 37 1
41 36 44 am
42 36 45 2
43 37 38 1
44 38 39 ar
45 38 43 ar
46 39 40 ar
47 40 41 ar
48 41 42 ar
49 42 43 ar
50 44 59 1
51 46 47 2
52 46 48 1
53 48 49 1
54 48 50 1
55 49 51 ar
56 49 55 ar
57 50 56 am
58 51 52 ar
59 52 53 ar
60 53 54 ar
61 54 55 ar
62 56 57 2
63 44 58 1
64 58 56 1
65 58 60 1
66 59 61 1
67 60 61 1
68 61 62 1
69 62 63 1
70 63 64 2
71 63 65 am
72 65 66 1
73 66 67 1
74 67 68 1
75 69 70 1
76 70 72 1
77 69 71 1
78 72 74 1
79 71 73 1
80 73 72 1
81 74 75 1
82 75 76 1
83 70 77 1
84 77 76 1
85 1 78 1
86 2 79 1
87 2 80 1
88 3 81 1
89 5 82 1
90 5 83 1
91 6 84 1
92 6 85 1
93 7 86 1
94 7 87 1
95 8 88 1
96 8 89 1
97 8 90 1
98 9 91 1
99 12 92 1
100 14 93 1
101 15 94 1
102 15 95 1
103 16 96 1
104 17 97 1
105 17 98 1
106 20 99 1
107 22 100 1
108 23 101 1
109 25 102 1
110 26 103 1
111 28 104 1
112 28 105 1
113 30 106 1
114 31 107 1
115 32 108 1
116 33 109 1
117 34 110 1
118 35 111 1
119 37 112 1
120 37 113 1
121 39 114 1
122 40 115 1
123 41 116 1
124 42 117 1
125 43 118 1
126 48 119 1
127 50 120 1
128 51 121 1
129 52 122 1
130 53 123 1
131 54 124 1
132 55 125 1
133 58 126 1
134 59 127 1
135 59 128 1
136 60 129 1
137 60 130 1
138 61 131 1
139 65 132 1
140 66 133 1
141 66 134 1
142 67 135 1
143 67 136 1
144 68 137 1
145 68 138 1
146 68 139 1
147 71 140 1
148 73 141 1
149 74 142 1
150 75 143 1
151 76 144 1
152 77 145 1
@<TRIPOS>MOLECULE
FDBD01430
70 74 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 6.5559 0.1861 0.2867 O.2 1 UNK -0.4502
2 O1 7.1366 3.6831 -0.0732 O.2 1 UNK -0.2671
3 N -1.1064 -3.1710 -0.0299 N.4 1 UNK 0.2374
4 N1 1.5734 -2.1822 -0.0374 N.pl3 1 UNK -0.3197
5 N2 -6.7705 0.7744 1.4119 N.4 1 UNK 0.2296
6 N3 8.5967 1.9912 0.3216 N.am 1 UNK -0.3228
7 N4 -1.9253 4.3493 -1.5477 N.1 1 UNK -0.1963
8 C -0.0507 -3.8825 0.7014 C.3 1 UNK -0.0158
9 C1 -0.5467 -2.5503 -1.2365 C.3 1 UNK -0.0158
10 C2 1.0659 -2.9248 1.1233 C.3 1 UNK 0.0525
11 C3 0.5545 -1.5486 -0.8799 C.3 1 UNK 0.0525
12 C4 -2.1931 -4.0851 -0.3799 C.3 1 UNK -0.0318
13 C5 -3.3209 -3.3259 -1.0769 C.3 1 UNK -0.0125
14 C6 -3.8853 -2.2248 -0.1766 C.3 1 UNK -0.0478
15 C7 2.8506 -1.6172 0.0506 C.ar 1 UNK 0.0308
16 C8 -4.9925 -1.4383 -0.8850 C.3 1 UNK -0.0448
17 C9 -5.5365 -0.3299 -0.0338 C.3 1 UNK 0.0071
18 C10 3.0297 -0.2187 -0.0916 C.ar 1 UNK -0.0299
19 C11 3.9830 -2.4297 0.2823 C.ar 1 UNK -0.0371
20 C12 -5.0537 0.9940 0.0041 C.3 1 UNK 0.0108
21 C13 4.3198 0.3326 -0.0006 C.ar 1 UNK 0.0227
22 C14 -6.5841 -0.4505 0.8295 C.3 1 UNK -0.0301
23 C15 5.3930 -0.5222 0.2292 C.ar 1 UNK 0.1360
24 C16 5.2746 -1.9031 0.3766 C.ar 1 UNK -0.0170
25 C17 -5.8502 1.6760 0.9266 C.3 1 UNK -0.0192
26 C18 4.8761 1.6360 -0.0860 C.ar 1 UNK -0.0034
27 C19 -4.0199 1.6947 -0.6481 C.3 1 UNK -0.0290
28 C20 -5.6636 3.0292 1.2305 C.3 1 UNK -0.0083
29 C21 6.2323 1.4916 0.0947 C.ar 1 UNK 0.1903
30 C22 -3.8216 3.0487 -0.3540 C.3 1 UNK 0.0468
31 C23 -4.6321 3.7036 0.5712 C.3 1 UNK -0.0323
32 C24 7.2861 2.4478 0.1098 C.2 1 UNK 0.2769
33 C25 -2.7751 3.7665 -1.0128 C.1 1 UNK 0.0659
34 H -1.4871 -2.4393 0.5702 H 1 UNK 0.2034
35 H1 -6.6575 0.6881 2.4219 H 1 UNK 0.2016
36 H2 -7.7097 1.1073 1.1941 H 1 UNK 0.2016
37 H3 9.3445 2.6313 0.3368 H 1 UNK 0.1453
38 H4 8.7679 1.0309 0.4549 H 1 UNK 0.1453
39 H5 0.3603 -4.6428 0.0706 H 1 UNK 0.0830
40 H6 -0.4784 -4.3158 1.5813 H 1 UNK 0.0830
41 H7 -1.3271 -2.0398 -1.7612 H 1 UNK 0.0830
42 H8 -0.1225 -3.3185 -1.8487 H 1 UNK 0.0830
43 H9 0.6825 -2.2328 1.8437 H 1 UNK 0.0516
44 H10 1.8671 -3.4933 1.5473 H 1 UNK 0.0516
45 H11 1.0125 -1.1941 -1.7796 H 1 UNK 0.0516
46 H12 0.1187 -0.7333 -0.3411 H 1 UNK 0.0516
47 H13 -2.5721 -4.5404 0.5111 H 1 UNK 0.0814
48 H14 -1.8167 -4.8354 -1.0434 H 1 UNK 0.0814
49 H15 -4.1044 -4.0122 -1.3219 H 1 UNK 0.0317
50 H16 -2.9271 -2.8714 -1.9620 H 1 UNK 0.0317
51 H17 -3.0959 -1.5530 0.0887 H 1 UNK 0.0267
52 H18 -4.3023 -2.6831 0.6958 H 1 UNK 0.0267
53 H19 -5.7900 -2.1091 -1.1275 H 1 UNK 0.0270
54 H20 -4.5707 -0.9989 -1.7647 H 1 UNK 0.0270
55 H21 -5.1077 -1.0837 -0.6606 H 1 UNK 0.0357
56 H22 2.2160 0.3929 -0.2614 H 1 UNK 0.0643
57 H23 3.8520 -3.4481 0.3856 H 1 UNK 0.0637
58 H24 -4.2927 0.7963 -0.7216 H 1 UNK 0.0360
59 H25 -7.4658 -0.7419 0.2979 H 1 UNK 0.0817
60 H26 -6.3831 -1.1968 1.5695 H 1 UNK 0.0817
61 H27 6.0960 -2.5044 0.5462 H 1 UNK 0.0655
62 H28 -6.0371 2.6124 1.4094 H 1 UNK 0.0853
63 H29 4.3646 2.5170 -0.2509 H 1 UNK 0.0663
64 H30 -4.2113 1.6277 -1.6987 H 1 UNK 0.0282
65 H31 -3.1282 1.2234 -0.2908 H 1 UNK 0.0282
66 H32 -5.4712 3.0980 2.2808 H 1 UNK 0.0320
67 H33 -6.5596 3.5091 0.8962 H 1 UNK 0.0320
68 H34 -4.5899 2.6345 0.2650 H 1 UNK 0.0454
69 H35 -3.9812 4.0816 1.3317 H 1 UNK 0.0279
70 H36 -5.1622 4.4065 -0.0370 H 1 UNK 0.0279
@<TRIPOS>BOND
1 1 23 ar
2 1 29 ar
3 2 32 2
4 3 8 1
5 3 9 1
6 3 12 1
7 4 10 1
8 4 11 1
9 4 15 1
10 5 22 1
11 5 25 1
12 6 32 am
13 7 33 3
14 8 10 1
15 9 11 1
16 12 13 1
17 13 14 1
18 14 16 1
19 15 18 ar
20 15 19 ar
21 16 17 1
22 17 20 1
23 17 22 1
24 18 21 ar
25 19 24 ar
26 20 25 1
27 20 27 1
28 21 23 ar
29 21 26 ar
30 23 24 ar
31 25 28 1
32 26 29 ar
33 27 30 1
34 28 31 1
35 29 32 1
36 30 31 1
37 30 33 1
38 3 34 1
39 5 35 1
40 5 36 1
41 6 37 1
42 6 38 1
43 8 39 1
44 8 40 1
45 9 41 1
46 9 42 1
47 10 43 1
48 10 44 1
49 11 45 1
50 11 46 1
51 12 47 1
52 12 48 1
53 13 49 1
54 13 50 1
55 14 51 1
56 14 52 1
57 16 53 1
58 16 54 1
59 17 55 1
60 18 56 1
61 19 57 1
62 20 58 1
63 22 59 1
64 22 60 1
65 24 61 1
66 25 62 1
67 26 63 1
68 27 64 1
69 27 65 1
70 28 66 1
71 28 67 1
72 30 68 1
73 31 69 1
74 31 70 1
@<TRIPOS>MOLECULE
FDBD01431
53 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 11.2274 -9.7071 0.3912 C.3 1 UNK -0.0496
2 H 11.1039 -10.0615 1.3932 H 1 UNK 0.0268
3 H1 11.3918 -8.6499 0.4054 H 1 UNK 0.0268
4 C1 9.9594 -10.0189 -0.4246 C.3 1 UNK -0.0528
5 H2 10.0897 -9.6792 -1.4308 H 1 UNK 0.0265
6 H3 9.7858 -11.0747 -0.4248 H 1 UNK 0.0265
7 C2 8.7538 -9.3005 0.2082 C.3 1 UNK -0.0530
8 H4 8.5923 -9.6768 1.1967 H 1 UNK 0.0265
9 H5 8.9488 -8.2495 0.2548 H 1 UNK 0.0265
10 C3 7.5001 -9.5526 -0.6489 C.3 1 UNK -0.0526
11 H6 7.6636 -9.1862 -1.6408 H 1 UNK 0.0265
12 H7 7.2989 -10.6028 -0.6883 H 1 UNK 0.0265
13 C4 6.3002 -8.8220 -0.0194 C.3 1 UNK -0.0428
14 H8 6.1476 -9.1794 0.9775 H 1 UNK 0.0270
15 H9 6.4957 -7.7703 0.0051 H 1 UNK 0.0270
16 C5 5.0386 -9.0902 -0.8599 C.3 1 UNK 0.0492
17 H10 5.0249 -8.4357 -1.7063 H 1 UNK 0.0379
18 H11 5.0430 -10.1054 -1.1979 H 1 UNK 0.0379
19 C6 3.8218 -8.8477 -0.0156 C.2 1 UNK 0.3560
20 O 3.4020 -9.7936 0.7031 O.co2 1 UNK -0.2464
21 O1 3.2749 -7.7144 -0.0803 O.co2 1 UNK -0.2464
22 C7 12.4369 -10.4064 -0.2563 C.3 1 UNK -0.0348
23 H12 12.3707 -11.4613 -0.0900 H 1 UNK 0.0307
24 H13 12.4409 -10.2113 -1.3083 H 1 UNK 0.0307
25 C8 13.7031 -9.8815 0.3549 C.2 1 UNK -0.0879
26 H14 13.8877 -10.0407 1.3577 H 1 UNK 0.0569
27 C9 14.5941 -9.2117 -0.3797 C.2 1 UNK -0.0879
28 H15 14.4097 -9.0539 -1.3828 H 1 UNK 0.0569
29 C10 15.8598 -8.6846 0.2306 C.3 1 UNK -0.0348
30 H16 15.9456 -7.6379 0.0260 H 1 UNK 0.0307
31 H17 15.8373 -8.8403 1.2890 H 1 UNK 0.0307
32 C11 17.0673 -9.4263 -0.3718 C.3 1 UNK -0.0496
33 H18 16.9760 -10.4749 -0.1793 H 1 UNK 0.0268
34 H19 17.0975 -9.2607 -1.4285 H 1 UNK 0.0268
35 C12 18.3627 -8.8954 0.2691 C.3 1 UNK -0.0528
36 H20 18.4593 -7.8499 0.0631 H 1 UNK 0.0265
37 H21 18.3258 -9.0493 1.3273 H 1 UNK 0.0265
38 C13 19.5723 -9.6468 -0.3165 C.3 1 UNK -0.0530
39 H22 19.4749 -10.6929 -0.1138 H 1 UNK 0.0265
40 H23 19.6111 -9.4909 -1.3744 H 1 UNK 0.0265
41 C14 20.8662 -9.1169 0.3284 C.3 1 UNK -0.0531
42 H24 20.9694 -8.0731 0.1169 H 1 UNK 0.0265
43 H25 20.8229 -9.2628 1.3875 H 1 UNK 0.0265
44 C15 22.0739 -9.8801 -0.2464 C.3 1 UNK -0.0533
45 H26 21.9681 -10.9238 -0.0359 H 1 UNK 0.0265
46 H27 22.1183 -9.7314 -1.3051 H 1 UNK 0.0265
47 C16 23.3700 -9.3564 0.3997 C.3 1 UNK -0.0559
48 H28 23.4792 -8.3137 0.1860 H 1 UNK 0.0263
49 H29 23.3239 -9.5002 1.4590 H 1 UNK 0.0263
50 C17 24.5751 -10.1267 -0.1711 C.3 1 UNK -0.0653
51 H30 24.6212 -9.9828 -1.2304 H 1 UNK 0.0230
52 H31 25.4758 -9.7632 0.2777 H 1 UNK 0.0230
53 H32 24.4657 -11.1694 0.0427 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 22 1
2 1 4 1
3 22 25 1
4 4 7 1
5 25 27 2
6 7 10 1
7 27 29 1
8 10 13 1
9 29 32 1
10 13 16 1
11 32 35 1
12 16 19 1
13 35 38 1
14 19 21 ar
15 19 20 ar
16 38 41 1
17 41 44 1
18 44 47 1
19 47 50 1
20 1 3 1
21 1 2 1
22 22 24 1
23 22 23 1
24 4 6 1
25 4 5 1
26 25 26 1
27 7 9 1
28 7 8 1
29 27 28 1
30 10 12 1
31 10 11 1
32 29 31 1
33 29 30 1
34 13 15 1
35 13 14 1
36 32 34 1
37 32 33 1
38 16 18 1
39 16 17 1
40 35 37 1
41 35 36 1
42 38 40 1
43 38 39 1
44 41 43 1
45 41 42 1
46 44 46 1
47 44 45 1
48 47 49 1
49 47 48 1
50 50 53 1
51 50 52 1
52 50 51 1
@<TRIPOS>MOLECULE
FDBD01433
45 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.2816 0.1614 -0.8048 O.3 1 UNK -0.4951
2 N 0.8870 0.0999 0.6152 N.pl3 1 UNK -0.3058
3 N1 3.4993 2.6841 -0.0428 N.4 1 UNK 0.2320
4 N2 1.3372 -2.2089 0.9936 N.ar 1 UNK -0.2403
5 C 1.4489 1.3519 0.1205 C.3 1 UNK 0.0539
6 C1 2.9319 1.4370 0.4687 C.3 1 UNK -0.0163
7 C2 -0.1799 0.1714 1.6043 C.3 1 UNK 0.0388
8 C3 -1.5415 0.1688 0.9617 C.ar 1 UNK -0.0299
9 C4 1.3675 -1.1283 0.1633 C.ar 1 UNK 0.1217
10 C5 -2.1851 -1.0385 0.7297 C.ar 1 UNK -0.0536
11 C6 -2.1329 1.3740 0.6101 C.ar 1 UNK -0.0536
12 C7 3.3236 2.7688 -1.4922 C.3 1 UNK -0.0433
13 C8 4.9158 2.7827 0.3071 C.3 1 UNK -0.0433
14 C9 1.8661 -1.2000 -1.1389 C.ar 1 UNK -0.0217
15 C10 -3.4463 -1.0406 0.1336 C.ar 1 UNK -0.0196
16 C11 -3.3939 1.3718 0.0142 C.ar 1 UNK -0.0196
17 C12 -4.0507 0.1645 -0.2241 C.ar 1 UNK 0.1201
18 C13 2.3487 -2.4183 -1.6039 C.ar 1 UNK -0.0571
19 C14 1.8150 -3.3761 0.5067 C.ar 1 UNK 0.0297
20 C15 2.3263 -3.5320 -0.7716 C.ar 1 UNK -0.0435
21 C16 -5.8554 1.4063 -1.1506 C.3 1 UNK 0.0788
22 H 3.0050 3.4650 0.3888 H 1 UNK 0.2028
23 H1 0.9323 2.1736 0.5708 H 1 UNK 0.0517
24 H2 1.3370 1.3890 -0.9430 H 1 UNK 0.0517
25 H3 3.0478 1.4057 1.5319 H 1 UNK 0.0830
26 H4 3.4439 0.6108 0.0213 H 1 UNK 0.0830
27 H5 -0.0665 1.0718 2.1711 H 1 UNK 0.0513
28 H6 -0.1080 -0.6914 2.2330 H 1 UNK 0.0513
29 H7 -1.7343 -1.9278 0.9961 H 1 UNK 0.0622
30 H8 -1.6434 2.2649 0.7882 H 1 UNK 0.0622
31 H9 3.8367 1.9557 -1.9618 H 1 UNK 0.0777
32 H10 3.7242 3.6956 -1.8465 H 1 UNK 0.0777
33 H11 2.2814 2.7171 -1.7288 H 1 UNK 0.0777
34 H12 5.4506 1.9699 -0.1381 H 1 UNK 0.0777
35 H13 5.0242 2.7409 1.3708 H 1 UNK 0.0777
36 H14 5.3090 3.7095 -0.0553 H 1 UNK 0.0777
37 H15 1.8763 -0.3646 -1.7448 H 1 UNK 0.0652
38 H16 -3.9322 -1.9338 -0.0427 H 1 UNK 0.0654
39 H17 -3.8411 2.2634 -0.2504 H 1 UNK 0.0654
40 H18 2.7220 -2.4957 -2.5629 H 1 UNK 0.0619
41 H19 1.7978 -4.2020 1.1253 H 1 UNK 0.0830
42 H20 2.6794 -4.4459 -1.0958 H 1 UNK 0.0633
43 H21 -6.8158 1.2455 -1.5941 H 1 UNK 0.0660
44 H22 -5.2201 1.9103 -1.8486 H 1 UNK 0.0660
45 H23 -5.9647 2.0054 -0.2708 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 17 1
2 1 21 1
3 2 5 1
4 2 7 1
5 2 9 1
6 3 6 1
7 3 12 1
8 3 13 1
9 4 9 ar
10 4 19 ar
11 5 6 1
12 7 8 1
13 8 10 ar
14 8 11 ar
15 9 14 ar
16 10 15 ar
17 11 16 ar
18 14 18 ar
19 15 17 ar
20 16 17 ar
21 18 20 ar
22 19 20 ar
23 3 22 1
24 5 23 1
25 5 24 1
26 6 25 1
27 6 26 1
28 7 27 1
29 7 28 1
30 10 29 1
31 11 30 1
32 12 31 1
33 12 32 1
34 12 33 1
35 13 34 1
36 13 35 1
37 13 36 1
38 14 37 1
39 15 38 1
40 16 39 1
41 18 40 1
42 19 41 1
43 20 42 1
44 21 43 1
45 21 44 1
46 21 45 1
@<TRIPOS>MOLECULE
FDBD01434
42 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 4.0639 0.5792 -0.2261 N.pl3 1 UNK -0.2335
2 N1 2.5662 -0.7392 0.8680 N.2 1 UNK -0.0837
3 C -3.5833 0.0050 0.4926 C.3 1 UNK -0.0127
4 C1 -2.1161 0.0278 0.0002 C.ar 1 UNK -0.0415
5 C2 0.4761 0.0670 -0.8663 C.ar 1 UNK -0.0301
6 C3 -0.2075 -1.1448 -0.7660 C.ar 1 UNK -0.0462
7 C4 -0.1632 1.2587 -0.5245 C.ar 1 UNK -0.0462
8 C5 -1.5303 -1.1647 -0.3239 C.ar 1 UNK -0.0549
9 C6 -1.4858 1.2387 -0.0822 C.ar 1 UNK -0.0549
10 C7 -3.6933 -0.8512 1.7730 C.3 1 UNK -0.0560
11 C8 -4.4946 -0.5909 -0.6023 C.3 1 UNK -0.0560
12 C9 -4.1358 1.4068 0.8325 C.3 1 UNK -0.0560
13 C10 1.8947 0.0881 -1.3404 C.3 1 UNK 0.0758
14 C11 2.8533 -0.0440 -0.2032 C.2 1 UNK 0.2854
15 C12 0.4553 -2.4348 -1.1245 C.3 1 UNK -0.0394
16 C13 0.5467 2.5691 -0.6246 C.3 1 UNK -0.0394
17 C14 4.7698 0.3264 0.9935 C.3 1 UNK 0.1194
18 C15 3.7840 -0.5976 1.7244 C.3 1 UNK 0.1671
19 H 4.4040 1.1240 -0.9723 H 1 UNK 0.2912
20 H1 -2.0510 -2.0521 -0.2438 H 1 UNK 0.0623
21 H2 -1.9738 2.1109 0.1750 H 1 UNK 0.0623
22 H3 -3.3188 -1.8344 1.5779 H 1 UNK 0.0238
23 H4 -4.7183 -0.9131 2.0737 H 1 UNK 0.0238
24 H5 -3.1190 -0.3994 2.5546 H 1 UNK 0.0238
25 H6 -4.1435 -1.5665 -0.8666 H 1 UNK 0.0238
26 H7 -4.4751 0.0411 -1.4655 H 1 UNK 0.0238
27 H8 -5.4967 -0.6602 -0.2336 H 1 UNK 0.0238
28 H9 -3.5288 1.8551 1.5911 H 1 UNK 0.0238
29 H10 -5.1414 1.3175 1.1869 H 1 UNK 0.0238
30 H11 -4.1199 2.0188 -0.0450 H 1 UNK 0.0238
31 H12 2.0790 1.0135 -1.8449 H 1 UNK 0.0436
32 H13 2.0406 -0.7411 -2.0007 H 1 UNK 0.0436
33 H14 1.4593 -2.2439 -1.4415 H 1 UNK 0.0278
34 H15 -0.0861 -2.9054 -1.9185 H 1 UNK 0.0278
35 H16 0.4674 -3.0790 -0.2703 H 1 UNK 0.0278
36 H17 1.5442 2.4084 -0.9768 H 1 UNK 0.0278
37 H18 0.5791 3.0318 0.3397 H 1 UNK 0.0278
38 H19 0.0253 3.2059 -1.3084 H 1 UNK 0.0278
39 H20 4.9407 1.2292 1.5417 H 1 UNK 0.0765
40 H21 5.7449 -0.0925 0.8572 H 1 UNK 0.0765
41 H22 4.2321 -1.5566 1.8807 H 1 UNK 0.0829
42 H23 3.5240 -0.1863 2.6774 H 1 UNK 0.0829
@<TRIPOS>BOND
1 1 14 1
2 1 17 1
3 2 14 2
4 2 18 1
5 3 4 1
6 3 10 1
7 3 11 1
8 3 12 1
9 4 8 ar
10 4 9 ar
11 5 6 ar
12 5 7 ar
13 5 13 1
14 6 8 ar
15 6 15 1
16 7 9 ar
17 7 16 1
18 13 14 1
19 17 18 1
20 1 19 1
21 8 20 1
22 9 21 1
23 10 22 1
24 10 23 1
25 10 24 1
26 11 25 1
27 11 26 1
28 11 27 1
29 12 28 1
30 12 29 1
31 12 30 1
32 13 31 1
33 13 32 1
34 15 33 1
35 15 34 1
36 15 35 1
37 16 36 1
38 16 37 1
39 16 38 1
40 17 39 1
41 17 40 1
42 18 41 1
43 18 42 1
@<TRIPOS>MOLECULE
FDBD01435
88 91 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -16.9843 -3.4495 -0.7897 C.3 1 UNK -0.0653
2 C1 -16.3735 -2.0949 -1.1930 C.3 1 UNK -0.0559
3 C2 -14.9028 -2.0344 -0.7413 C.3 1 UNK -0.0532
4 C3 -14.3048 -0.6826 -1.1708 C.3 1 UNK -0.0500
5 C4 -12.8328 -0.6061 -0.7272 C.3 1 UNK -0.0184
6 C5 -12.2658 0.7763 -1.0972 C.3 1 UNK 0.0963
7 O -10.9171 0.8772 -0.6251 O.3 1 UNK -0.4295
8 C6 -10.3694 2.0585 -0.9230 C.2 1 UNK 0.5417
9 O1 -10.9438 2.9371 -1.5487 O.2 1 UNK -0.1977
10 N -9.1149 2.1394 -0.4367 N.am 1 UNK 0.0652
11 C7 -8.3251 3.1681 -0.5374 C.2 1 UNK 0.3144
12 C8 -6.9433 3.1056 0.0705 C.ar 1 UNK 0.0636
13 C9 -6.0967 4.2139 -0.0146 C.ar 1 UNK -0.0453
14 C10 -4.8276 4.1710 0.5667 C.ar 1 UNK -0.0400
15 C11 -4.4013 3.0198 1.2354 C.ar 1 UNK 0.0276
16 C12 -5.2396 1.9031 1.2987 C.ar 1 UNK -0.0400
17 C13 -6.5099 1.9455 0.7190 C.ar 1 UNK -0.0453
18 N1 -3.1860 2.9766 1.8252 N.pl3 1 UNK -0.3330
19 C14 -2.3215 4.1426 1.8464 C.3 1 UNK 0.1125
20 C15 -0.8675 3.7226 1.6633 C.3 1 UNK 0.2762
21 N2 -0.4372 2.4705 1.4096 N.4 1 UNK -0.2991
22 C16 0.9072 2.5038 1.3408 C.3 1 UNK 0.1166
23 C17 1.3152 3.8171 1.5482 C.3 1 UNK 0.2325
24 N3 0.1992 4.5418 1.7348 N.4 1 UNK -0.1798
25 C18 0.1534 5.9577 1.9813 C.3 1 UNK 0.1428
26 C19 2.6621 4.1780 1.5445 C.3 1 UNK 0.0126
27 C20 3.5855 3.1479 1.3366 C.3 1 UNK -0.0433
28 C21 3.1889 1.8200 1.1210 C.3 1 UNK 0.0396
29 C22 1.8294 1.4826 1.1140 C.3 1 UNK -0.0196
30 C23 4.2060 0.7161 0.9201 C.2 1 UNK 0.2520
31 O2 3.8376 -0.4173 1.1839 O.2 1 UNK -0.2696
32 N4 5.4706 0.9511 0.4939 N.am 1 UNK -0.2516
33 C24 6.4287 -0.1399 0.5150 C.3 1 UNK 0.0315
34 C25 6.5822 -0.7294 -0.9004 C.3 1 UNK 0.0611
35 C26 7.8157 -0.1771 -1.5550 C.2 1 UNK 0.3086
36 O3 8.8001 -0.8790 -1.7291 O.2 1 UNK -0.2508
37 O4 7.7392 1.1071 -1.9222 O.3 1 UNK -0.4649
38 C27 8.9557 1.5694 -2.5223 C.3 1 UNK 0.0896
39 C28 8.7912 3.0386 -2.9516 C.3 1 UNK -0.0306
40 C29 5.9078 2.2030 -0.0099 C.3 1 UNK 0.1277
41 C30 5.1352 2.9134 -0.9330 C.3 1 UNK -0.0213
42 C31 5.6011 4.1413 -1.4063 C.3 1 UNK -0.0571
43 C32 6.8296 4.6258 -0.9514 C.3 1 UNK -0.0435
44 C33 7.5692 3.8662 -0.0408 C.3 1 UNK 0.0297
45 N5 7.1018 2.6795 0.4004 N.3 1 UNK -0.2399
46 N6 -8.7016 4.2544 -1.1470 N.pl3 1 UNK -0.2476
47 H -18.0060 -3.4881 -1.1050 H 1 UNK 0.0230
48 H1 -16.9347 -3.5608 0.2733 H 1 UNK 0.0230
49 H2 -16.4366 -4.2410 -1.2571 H 1 UNK 0.0230
50 H3 -16.9221 -1.3040 -0.7256 H 1 UNK 0.0263
51 H4 -16.4226 -1.9863 -2.2563 H 1 UNK 0.0263
52 H5 -14.3538 -2.8314 -1.1977 H 1 UNK 0.0265
53 H6 -14.8457 -2.1346 0.3225 H 1 UNK 0.0265
54 H7 -14.8564 0.1123 -0.7139 H 1 UNK 0.0266
55 H8 -14.3608 -0.5909 -2.2354 H 1 UNK 0.0266
56 H9 -12.2692 -1.3688 -1.2228 H 1 UNK 0.0298
57 H10 -12.7675 -0.7508 0.3310 H 1 UNK 0.0298
58 H11 -12.8615 1.5402 -0.6428 H 1 UNK 0.0699
59 H12 -12.2833 0.8979 -2.1601 H 1 UNK 0.0699
60 H13 -6.4095 5.0649 -0.5075 H 1 UNK 0.0626
61 H14 -4.2035 4.9904 0.5025 H 1 UNK 0.0636
62 H15 -4.9194 1.0453 1.7748 H 1 UNK 0.0636
63 H16 -7.1281 1.1207 0.7695 H 1 UNK 0.0626
64 H17 -2.8821 2.1407 2.2473 H 1 UNK 0.1467
65 H18 -2.4288 4.6453 2.7849 H 1 UNK 0.0588
66 H19 -2.5991 4.7980 1.0474 H 1 UNK 0.0588
67 H20 -1.0045 1.6741 1.2951 H 1 UNK 0.1714
68 H21 -0.8648 6.2679 2.0911 H 1 UNK 0.0994
69 H22 0.5979 6.4775 1.1584 H 1 UNK 0.0994
70 H23 0.6930 6.1813 2.8778 H 1 UNK 0.0994
71 H24 2.9623 5.1549 1.6878 H 1 UNK 0.0684
72 H25 4.5927 3.3727 1.3421 H 1 UNK 0.0627
73 H26 1.5210 0.5121 0.9468 H 1 UNK 0.0648
74 H27 6.0836 -0.9025 1.1816 H 1 UNK 0.0474
75 H28 7.3762 0.2293 0.8479 H 1 UNK 0.0474
76 H29 5.7246 -0.4724 -1.4864 H 1 UNK 0.0393
77 H30 6.6678 -1.7937 -0.8306 H 1 UNK 0.0393
78 H31 9.1802 0.9704 -3.3800 H 1 UNK 0.0694
79 H32 9.7541 1.4924 -1.8141 H 1 UNK 0.0694
80 H33 7.9929 3.1160 -3.6599 H 1 UNK 0.0262
81 H34 9.6999 3.3832 -3.3993 H 1 UNK 0.0262
82 H35 8.5665 3.6377 -2.0940 H 1 UNK 0.0262
83 H36 4.2325 2.5353 -1.2603 H 1 UNK 0.0652
84 H37 5.0443 4.6847 -2.0844 H 1 UNK 0.0619
85 H38 7.1873 5.5349 -1.2841 H 1 UNK 0.0633
86 H39 8.4797 4.2154 0.2968 H 1 UNK 0.0830
87 H40 -9.5994 4.3082 -1.5474 H 1 UNK 0.2883
88 H41 -8.0887 5.0224 -1.2077 H 1 UNK 0.2883
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 2
9 8 10 1
10 10 11 2
11 11 12 1
12 11 46 1
13 12 13 ar
14 12 17 ar
15 13 14 ar
16 14 15 ar
17 15 16 ar
18 15 18 1
19 16 17 ar
20 18 19 1
21 19 20 1
22 20 21 1
23 20 24 1
24 21 22 1
25 22 23 1
26 22 29 1
27 23 24 1
28 23 26 1
29 24 25 1
30 26 27 1
31 27 28 1
32 28 29 1
33 28 30 1
34 30 31 2
35 30 32 am
36 32 33 1
37 32 40 1
38 33 34 1
39 34 35 1
40 35 36 2
41 35 37 1
42 37 38 1
43 38 39 1
44 40 41 1
45 40 45 1
46 41 42 1
47 42 43 1
48 43 44 1
49 44 45 1
50 1 47 1
51 1 48 1
52 1 49 1
53 2 50 1
54 2 51 1
55 3 52 1
56 3 53 1
57 4 54 1
58 4 55 1
59 5 56 1
60 5 57 1
61 6 58 1
62 6 59 1
63 13 60 1
64 14 61 1
65 16 62 1
66 17 63 1
67 18 64 1
68 19 65 1
69 19 66 1
70 21 67 1
71 25 68 1
72 25 69 1
73 25 70 1
74 26 71 1
75 27 72 1
76 29 73 1
77 33 74 1
78 33 75 1
79 34 76 1
80 34 77 1
81 38 78 1
82 38 79 1
83 39 80 1
84 39 81 1
85 39 82 1
86 41 83 1
87 42 84 1
88 43 85 1
89 44 86 1
90 46 87 1
91 46 88 1
@<TRIPOS>MOLECULE
FDBD01436
87 89 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.6188 -1.1973 0.0989 O.3 1 UNK -0.3408
2 O1 0.9052 1.5583 -0.6647 O.3 1 UNK -0.3348
3 O2 -1.6047 -0.1961 -2.6249 O.3 1 UNK -0.3864
4 O3 1.4210 -3.3883 -0.3124 O.3 1 UNK -0.3403
5 O4 1.4301 3.8456 -0.9214 O.3 1 UNK -0.3378
6 O5 0.9869 -1.5638 2.8229 O.3 1 UNK -0.3812
7 O6 4.9238 -2.3379 0.1317 O.3 1 UNK -0.3834
8 O7 -3.9734 -1.5183 2.0005 O.2 1 UNK -0.2730
9 O8 2.3143 -3.9870 -2.8189 O.3 1 UNK -0.3924
10 O9 -6.3742 -2.0184 0.9353 O.3 1 UNK -0.3824
11 N -3.0297 -0.9789 -0.0504 N.am 1 UNK -0.3076
12 N1 -2.7632 1.9375 -0.9200 N.4 1 UNK 0.2227
13 N2 3.8924 -2.1041 2.8327 N.4 1 UNK 0.2246
14 N3 3.4580 0.8334 -1.7330 N.4 1 UNK 0.2243
15 N4 1.8030 5.7988 2.1796 N.4 1 UNK 0.2204
16 N5 -6.5803 2.0302 -0.4740 N.4 1 UNK 0.2186
17 C -0.6272 -1.0848 -0.5900 C.3 1 UNK 0.1086
18 C1 -0.3784 1.3770 -1.2665 C.3 1 UNK 0.1323
19 C2 -1.7009 -0.6952 0.4374 C.3 1 UNK 0.0571
20 C3 -0.4899 -0.0789 -1.7456 C.3 1 UNK 0.1145
21 C4 -1.4686 1.7810 -0.2561 C.3 1 UNK 0.0069
22 C5 -1.5657 0.7650 0.8952 C.3 1 UNK 0.0137
23 C6 0.7998 -2.5103 0.6267 C.3 1 UNK 0.1913
24 C7 1.6767 2.5102 -1.3784 C.3 1 UNK 0.2034
25 C8 1.6229 -2.4569 1.9154 C.3 1 UNK 0.1506
26 C9 3.0630 -2.0137 1.6251 C.3 1 UNK 0.0360
27 C10 3.1745 2.1897 -1.2693 C.3 1 UNK 0.0279
28 C11 3.6697 -2.8937 0.5197 C.3 1 UNK 0.1283
29 C12 2.7350 -2.9699 -0.6981 C.3 1 UNK 0.1159
30 C13 3.6686 2.3916 0.1655 C.3 1 UNK -0.0025
31 C14 1.8060 4.0608 0.4439 C.3 1 UNK 0.1015
32 C15 3.2987 3.7926 0.6460 C.3 1 UNK -0.0162
33 C16 -4.0639 -1.3708 0.7835 C.2 1 UNK 0.2421
34 C17 3.2314 -3.9687 -1.7405 C.3 1 UNK 0.0731
35 C18 1.4583 5.5011 0.7964 C.3 1 UNK -0.0084
36 C19 -5.3725 -1.5838 0.0309 C.3 1 UNK 0.1357
37 C20 -5.8533 -0.3163 -0.6858 C.3 1 UNK 0.0219
38 C21 -6.1121 0.8600 0.2630 C.3 1 UNK -0.0325
39 H -1.6802 -1.1135 -2.9308 H 1 UNK 0.2100
40 H1 0.0800 -1.8645 2.9903 H 1 UNK 0.2103
41 H2 5.5097 -2.2920 0.9034 H 1 UNK 0.2102
42 H3 2.6171 -4.6183 -3.4902 H 1 UNK 0.2095
43 H4 -6.0730 -2.8203 1.3904 H 1 UNK 0.2104
44 H5 -3.2080 -0.8903 -1.0146 H 1 UNK 0.1491
45 H6 -2.6768 2.6140 -1.6785 H 1 UNK 0.1998
46 H7 -3.4532 2.2689 -0.2458 H 1 UNK 0.1998
47 H8 -3.0621 1.0387 -1.2985 H 1 UNK 0.1998
48 H9 3.4900 -1.5204 3.5660 H 1 UNK 0.1999
49 H10 4.8368 -1.7818 2.6214 H 1 UNK 0.1999
50 H11 3.9268 -3.0729 3.1498 H 1 UNK 0.1999
51 H12 3.1203 0.7234 -2.6892 H 1 UNK 0.1999
52 H13 2.9874 0.1615 -1.1268 H 1 UNK 0.1999
53 H14 4.4642 0.6685 -1.7067 H 1 UNK 0.1999
54 H15 1.5607 6.7671 2.3895 H 1 UNK 0.1995
55 H16 2.8042 5.6613 2.3176 H 1 UNK 0.1995
56 H17 1.2856 5.1765 2.8004 H 1 UNK 0.1995
57 H18 -6.7453 2.7982 0.1767 H 1 UNK 0.1994
58 H19 -7.4487 1.8021 -0.9581 H 1 UNK 0.1994
59 H20 -5.8740 2.3078 -1.1555 H 1 UNK 0.1994
60 H21 -0.9210 -2.0115 -1.0371 H 1 UNK 0.0642
61 H22 -0.5104 2.0028 -2.1243 H 1 UNK 0.0681
62 H23 -1.5381 -1.3052 1.3013 H 1 UNK 0.0527
63 H24 0.4206 -0.3195 -2.2535 H 1 UNK 0.0648
64 H25 -1.1906 2.7257 0.1624 H 1 UNK 0.0877
65 H26 -0.6817 0.8489 1.4921 H 1 UNK 0.0340
66 H27 -2.4570 1.0005 1.4384 H 1 UNK 0.0340
67 H28 -0.1730 -2.9016 0.8399 H 1 UNK 0.0939
68 H29 1.3790 2.4505 -2.4044 H 1 UNK 0.0969
69 H30 1.6742 -3.4327 2.3514 H 1 UNK 0.0702
70 H31 3.0397 -0.9941 1.3013 H 1 UNK 0.0904
71 H32 3.7046 2.8690 -1.9037 H 1 UNK 0.0900
72 H33 3.8035 -3.8865 0.8957 H 1 UNK 0.0678
73 H34 2.7178 -1.9844 -1.1144 H 1 UNK 0.0648
74 H35 4.7318 2.2748 0.1951 H 1 UNK 0.0322
75 H36 3.2090 1.6659 0.8034 H 1 UNK 0.0322
76 H37 1.2785 3.3861 1.0854 H 1 UNK 0.0651
77 H38 3.8627 4.5136 0.0919 H 1 UNK 0.0294
78 H39 3.5219 3.8668 1.6898 H 1 UNK 0.0294
79 H40 4.1971 -3.6721 -2.0932 H 1 UNK 0.0584
80 H41 3.3062 -4.9440 -1.3068 H 1 UNK 0.0584
81 H42 2.0011 6.1598 0.1512 H 1 UNK 0.0839
82 H43 0.4044 5.6373 0.6713 H 1 UNK 0.0839
83 H44 -5.1904 -2.3269 -0.7171 H 1 UNK 0.0692
84 H45 -6.7633 -0.5428 -1.2010 H 1 UNK 0.0347
85 H46 -5.0732 -0.0167 -1.3541 H 1 UNK 0.0347
86 H47 -6.8553 0.5761 0.9785 H 1 UNK 0.0814
87 H48 -5.1957 1.1101 0.7555 H 1 UNK 0.0814
@<TRIPOS>BOND
1 1 17 1
2 1 23 1
3 2 18 1
4 2 24 1
5 3 20 1
6 4 23 1
7 4 29 1
8 5 24 1
9 5 31 1
10 6 25 1
11 7 28 1
12 8 33 2
13 9 34 1
14 10 36 1
15 11 19 1
16 11 33 am
17 12 21 1
18 13 26 1
19 14 27 1
20 15 35 1
21 16 38 1
22 17 19 1
23 17 20 1
24 18 20 1
25 18 21 1
26 19 22 1
27 21 22 1
28 23 25 1
29 24 27 1
30 25 26 1
31 26 28 1
32 27 30 1
33 28 29 1
34 29 34 1
35 30 32 1
36 31 32 1
37 31 35 1
38 33 36 1
39 36 37 1
40 37 38 1
41 3 39 1
42 6 40 1
43 7 41 1
44 9 42 1
45 10 43 1
46 11 44 1
47 12 45 1
48 12 46 1
49 12 47 1
50 13 48 1
51 13 49 1
52 13 50 1
53 14 51 1
54 14 52 1
55 14 53 1
56 15 54 1
57 15 55 1
58 15 56 1
59 16 57 1
60 16 58 1
61 16 59 1
62 17 60 1
63 18 61 1
64 19 62 1
65 20 63 1
66 21 64 1
67 22 65 1
68 22 66 1
69 23 67 1
70 24 68 1
71 25 69 1
72 26 70 1
73 27 71 1
74 28 72 1
75 29 73 1
76 30 74 1
77 30 75 1
78 31 76 1
79 32 77 1
80 32 78 1
81 34 79 1
82 34 80 1
83 35 81 1
84 35 82 1
85 36 83 1
86 37 84 1
87 37 85 1
88 38 86 1
89 38 87 1
@<TRIPOS>MOLECULE
FDBD01437
47 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.8080 0.4536 1.6382 O.3 1 UNK -0.2196
2 O1 -1.2635 1.3235 -1.0962 O.3 1 UNK -0.3144
3 O2 0.9186 1.7326 -0.3951 O.3 1 UNK -0.3194
4 O3 -1.3082 1.7616 1.2240 O.3 1 UNK -0.1989
5 O4 2.8979 0.6554 -1.1041 O.3 1 UNK -0.3541
6 C -0.2516 -0.2529 0.4973 C.3 1 UNK 0.1612
7 C1 -1.2816 -1.3948 0.2180 C.3 1 UNK -0.0010
8 C2 1.1087 -0.8231 0.9869 C.3 1 UNK 0.0034
9 C3 -0.7038 -2.5183 -0.6827 C.3 1 UNK -0.0381
10 C4 -0.0313 0.7041 -0.7019 C.3 1 UNK 0.1976
11 C5 1.6342 -1.9415 0.0735 C.3 1 UNK -0.0467
12 C6 2.1202 0.3363 1.2013 C.3 1 UNK 0.0131
13 C7 -2.6361 -0.8929 -0.3347 C.3 1 UNK -0.0421
14 C8 0.6090 -3.0513 -0.1023 C.3 1 UNK -0.0498
15 C9 -2.0924 1.5831 0.0408 C.3 1 UNK 0.2027
16 C10 -3.1257 0.4541 0.2057 C.3 1 UNK 0.0043
17 C11 2.2106 1.2661 -0.0194 C.3 1 UNK 0.1647
18 C12 -1.6759 -3.6899 -0.8681 C.3 1 UNK -0.0621
19 C13 3.5013 -0.1433 1.6524 C.3 1 UNK -0.0575
20 C14 -2.7980 2.9143 -0.2070 C.3 1 UNK -0.0077
21 C15 2.9755 1.5233 -2.2265 C.3 1 UNK 0.0394
22 H -1.4792 -1.8151 1.1820 H 1 UNK 0.0334
23 H1 0.9639 -1.2969 1.9353 H 1 UNK 0.0335
24 H2 -0.5336 -2.0748 -1.6415 H 1 UNK 0.0302
25 H3 0.3492 0.1060 -1.5034 H 1 UNK 0.0943
26 H4 2.5216 -2.3543 0.5059 H 1 UNK 0.0269
27 H5 1.8375 -1.5192 -0.8884 H 1 UNK 0.0269
28 H6 1.7259 0.9142 2.0109 H 1 UNK 0.0351
29 H7 -3.3775 -1.6282 -0.1009 H 1 UNK 0.0271
30 H8 -2.4818 -0.7436 -1.3829 H 1 UNK 0.0271
31 H9 1.0074 -3.7903 -0.7657 H 1 UNK 0.0268
32 H10 0.4033 -3.4727 0.8595 H 1 UNK 0.0268
33 H11 -3.3458 0.3435 1.2470 H 1 UNK 0.0318
34 H12 -3.9913 0.7290 -0.3601 H 1 UNK 0.0318
35 H13 2.7929 2.1188 0.2611 H 1 UNK 0.0913
36 H14 -1.8628 -4.1515 0.0789 H 1 UNK 0.0233
37 H15 -1.2467 -4.4072 -1.5360 H 1 UNK 0.0233
38 H16 -2.5964 -3.3284 -1.2766 H 1 UNK 0.0233
39 H17 3.9459 -0.7306 0.8764 H 1 UNK 0.0234
40 H18 3.4013 -0.7375 2.5366 H 1 UNK 0.0234
41 H19 4.1225 0.7029 1.8597 H 1 UNK 0.0234
42 H20 -2.0686 3.6890 -0.3196 H 1 UNK 0.0282
43 H21 -3.4338 3.1409 0.6232 H 1 UNK 0.0282
44 H22 -3.3860 2.8458 -1.0983 H 1 UNK 0.0282
45 H23 3.4974 1.0326 -3.0214 H 1 UNK 0.0525
46 H24 3.4999 2.4148 -1.9524 H 1 UNK 0.0525
47 H25 1.9877 1.7760 -2.5509 H 1 UNK 0.0525
@<TRIPOS>BOND
1 1 4 1
2 1 6 1
3 2 10 1
4 2 15 1
5 3 10 1
6 3 17 1
7 4 15 1
8 5 17 1
9 5 21 1
10 6 7 1
11 6 8 1
12 6 10 1
13 7 9 1
14 7 13 1
15 8 11 1
16 8 12 1
17 9 14 1
18 9 18 1
19 11 14 1
20 12 17 1
21 12 19 1
22 13 16 1
23 15 16 1
24 15 20 1
25 7 22 1
26 8 23 1
27 9 24 1
28 10 25 1
29 11 26 1
30 11 27 1
31 12 28 1
32 13 29 1
33 13 30 1
34 14 31 1
35 14 32 1
36 16 33 1
37 16 34 1
38 17 35 1
39 18 36 1
40 18 37 1
41 18 38 1
42 19 39 1
43 19 40 1
44 19 41 1
45 20 42 1
46 20 43 1
47 20 44 1
48 21 45 1
49 21 46 1
50 21 47 1
@<TRIPOS>MOLECULE
FDBD01438
23 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 3.3152 0.0165 0.2841 N.4 1 UNK 0.2251
2 N1 -1.0423 -1.1976 0.2219 N.ar 1 UNK -0.2597
3 C 0.9227 0.0275 0.9287 C.3 1 UNK 0.0298
4 C1 1.9452 0.0318 -0.2176 C.3 1 UNK -0.0284
5 C2 -0.4814 0.0158 0.4235 C.ar 1 UNK 0.0463
6 C3 -1.1293 1.2182 0.1903 C.ar 1 UNK -0.0402
7 C4 4.2692 -0.0251 -0.8147 C.3 1 UNK -0.0449
8 C5 -2.4369 1.1724 -0.2803 C.ar 1 UNK -0.0586
9 C6 -2.3144 -1.2025 -0.2359 C.ar 1 UNK 0.0279
10 C7 -3.0481 -0.0571 -0.5000 C.ar 1 UNK -0.0436
11 H 3.4466 -0.8066 0.8720 H 1 UNK 0.2011
12 H1 3.4749 0.8677 0.8229 H 1 UNK 0.2011
13 H2 1.0682 0.9039 1.5250 H 1 UNK 0.0380
14 H3 1.0747 -0.8614 1.5046 H 1 UNK 0.0380
15 H4 1.7885 -0.8345 -0.8258 H 1 UNK 0.0817
16 H5 1.8070 0.9279 -0.7857 H 1 UNK 0.0817
17 H6 -0.6562 2.1194 0.3605 H 1 UNK 0.0635
18 H7 4.1129 -0.9141 -1.3892 H 1 UNK 0.0777
19 H8 5.2649 -0.0241 -0.4228 H 1 UNK 0.0777
20 H9 4.1310 0.8324 -1.4397 H 1 UNK 0.0777
21 H10 -2.9517 2.0474 -0.4658 H 1 UNK 0.0619
22 H11 -2.7669 -2.1156 -0.3987 H 1 UNK 0.0829
23 H12 -4.0177 -0.1147 -0.8488 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 4 1
2 1 7 1
3 2 5 ar
4 2 9 ar
5 3 4 1
6 3 5 1
7 5 6 ar
8 6 8 ar
9 8 10 ar
10 9 10 ar
11 1 11 1
12 1 12 1
13 3 13 1
14 3 14 1
15 4 15 1
16 4 16 1
17 6 17 1
18 7 18 1
19 7 19 1
20 7 20 1
21 8 21 1
22 9 22 1
23 10 23 1
@<TRIPOS>MOLECULE
FDBD01439
221 228 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 Cl -3.4581 5.8115 0.3930 Cl 1 UNK -0.0835
2 O 10.0188 -7.7177 -1.2341 O.2 1 UNK -0.2735
3 O1 10.9185 -10.4437 -0.2204 O.2 1 UNK -0.2738
4 O2 10.8419 -4.6413 2.3212 O.2 1 UNK -0.2738
5 O3 10.5054 -13.4467 0.6271 O.2 1 UNK -0.2740
6 O4 11.4699 -1.1427 -0.0592 O.2 1 UNK -0.2738
7 O5 12.2255 2.1434 3.3558 O.2 1 UNK -0.2738
8 O6 9.5094 4.5616 -0.2302 O.2 1 UNK -0.2737
9 O7 8.0509 1.3805 -0.9842 O.3 1 UNK -0.3927
10 O8 6.6119 5.9204 0.3912 O.2 1 UNK -0.2738
11 O9 3.8402 5.6961 0.2955 O.2 1 UNK -0.2738
12 O10 17.6348 -3.5699 -1.4783 O.2 1 UNK -0.2527
13 O11 1.8053 10.2624 0.4107 O.2 1 UNK -0.2738
14 O12 17.3855 6.1364 1.0328 O.2 1 UNK -0.2734
15 O13 18.6920 10.0438 -2.8870 O.2 1 UNK -0.2753
16 O14 2.5339 12.1694 2.8047 O.2 1 UNK -0.2761
17 O15 21.5457 7.9010 -0.1844 O.2 1 UNK -0.2524
18 N 8.8301 -8.8704 0.2987 N.am 1 UNK -0.2884
19 N1 10.6408 -5.6615 0.3101 N.am 1 UNK -0.3025
20 N2 9.7572 -11.9471 -1.4536 N.am 1 UNK -0.3027
21 N3 12.3312 -2.6136 1.4269 N.am 1 UNK -0.3025
22 N4 5.1610 -7.9333 -1.2055 N.4 1 UNK 0.2288
23 N5 12.3873 -14.2359 -0.3231 N.am 1 UNK -0.3278
24 N6 11.7415 0.9967 1.4587 N.am 1 UNK -0.3022
25 N7 9.6966 3.0414 1.4389 N.am 1 UNK -0.3021
26 N8 6.9341 4.0073 -0.7712 N.am 1 UNK -0.3006
27 N9 17.0125 -1.5172 -2.2040 N.am 1 UNK -0.2696
28 N10 4.7684 6.8826 -1.4160 N.am 1 UNK -0.3022
29 N11 15.7296 7.6282 0.5491 N.am 1 UNK -0.2840
30 N12 3.6899 9.0600 0.0503 N.am 1 UNK -0.3022
31 N13 3.0368 12.6182 0.6424 N.am 1 UNK -0.3039
32 N14 18.3729 -2.8799 -3.4558 N.am 1 UNK -0.3131
33 N15 19.3780 7.7157 0.2866 N.am 1 UNK -0.2873
34 N16 1.5611 3.7037 -1.7208 N.ar 1 UNK -0.2630
35 N17 20.1388 8.9901 -1.5202 N.am 1 UNK -0.2401
36 C 8.6224 -9.9939 -0.5919 C.3 1 UNK 0.1023
37 C1 7.5753 -10.8177 0.1826 C.3 1 UNK -0.0243
38 C2 7.5501 -10.2844 1.6318 C.3 1 UNK -0.0350
39 C3 8.2715 -8.9228 1.6335 C.3 1 UNK 0.0156
40 C4 9.5252 -7.7894 -0.1197 C.2 1 UNK 0.2365
41 C5 9.6918 -6.6317 0.8297 C.3 1 UNK 0.0996
42 C6 9.8752 -10.8128 -0.7362 C.2 1 UNK 0.2342
43 C7 8.3304 -5.9563 1.0940 C.3 1 UNK -0.0258
44 C8 7.7844 -5.3353 -0.2064 C.3 1 UNK -0.0461
45 C9 6.3875 -5.9045 -0.5194 C.3 1 UNK -0.0125
46 C10 12.0902 -3.7315 0.5322 C.3 1 UNK 0.0996
47 C11 11.1344 -4.7205 1.1386 C.2 1 UNK 0.2340
48 C12 10.9173 -12.8052 -1.6182 C.3 1 UNK 0.0964
49 C13 13.4138 -4.3917 0.0930 C.3 1 UNK -0.0236
50 C14 6.4876 -7.4070 -0.8498 C.3 1 UNK -0.0334
51 C15 14.2912 -4.7629 1.3058 C.3 1 UNK -0.0446
52 C16 10.6383 -13.8317 -2.7318 C.3 1 UNK -0.0381
53 C17 11.2471 -13.5231 -0.3389 C.2 1 UNK 0.2306
54 C18 15.7150 -5.0881 0.8188 C.3 1 UNK -0.0626
55 C19 13.7129 -5.9980 2.0222 C.3 1 UNK -0.0626
56 C20 4.3161 -8.0644 -0.0087 C.3 1 UNK -0.0284
57 C21 11.9821 -1.3776 1.0237 C.2 1 UNK 0.2343
58 C22 12.2612 -0.2538 1.9847 C.3 1 UNK 0.1034
59 C23 13.7623 -0.1337 2.3270 C.3 1 UNK -0.0007
60 C24 2.8413 -8.1762 -0.4370 C.3 1 UNK -0.0219
61 C25 4.7152 -9.3245 0.7809 C.3 1 UNK -0.0219
62 C26 14.6373 -0.4836 1.1281 C.ar 1 UNK -0.0450
63 C27 11.7491 2.1002 2.2321 C.2 1 UNK 0.2343
64 C28 11.1097 3.3126 1.6170 C.3 1 UNK 0.1034
65 C29 11.2792 4.5652 2.4970 C.3 1 UNK -0.0007
66 C30 15.3572 -1.6798 1.1374 C.ar 1 UNK -0.0567
67 C31 14.7187 0.3753 0.0292 C.ar 1 UNK -0.0567
68 C32 12.4662 5.3677 1.9829 C.ar 1 UNK -0.0450
69 C33 16.1454 -2.0229 0.0377 C.ar 1 UNK -0.0402
70 C34 15.5103 0.0254 -1.0679 C.ar 1 UNK -0.0402
71 C35 16.2228 -1.1765 -1.0729 C.ar 1 UNK 0.0348
72 C36 9.0121 3.7145 0.4943 C.2 1 UNK 0.2362
73 C37 7.5595 3.3513 0.3625 C.3 1 UNK 0.1226
74 C38 13.7632 4.8646 2.1115 C.ar 1 UNK -0.0568
75 C39 12.2530 6.6084 1.3787 C.ar 1 UNK -0.0568
76 C40 7.3961 1.8275 0.2054 C.3 1 UNK 0.0711
77 C41 5.7097 5.8382 -1.7944 C.3 1 UNK 0.1034
78 C42 14.8461 5.6047 1.6304 C.ar 1 UNK -0.0402
79 C43 13.3396 7.3451 0.9016 C.ar 1 UNK -0.0402
80 C44 6.4644 5.2611 -0.6256 C.2 1 UNK 0.2343
81 C45 14.6411 6.8512 1.0296 C.ar 1 UNK 0.0335
82 C46 5.0503 4.7729 -2.6988 C.3 1 UNK 0.0008
83 C47 2.9496 7.8243 -0.1290 C.3 1 UNK 0.1034
84 C48 3.8996 6.6976 -0.3991 C.2 1 UNK 0.2343
85 C49 1.9648 7.9275 -1.3079 C.3 1 UNK -0.0007
86 C50 17.6650 -2.6937 -2.3277 C.2 1 UNK 0.3013
87 C51 3.8610 11.4289 0.5288 C.3 1 UNK 0.1033
88 C52 3.9038 4.0511 -1.9964 C.ar 1 UNK -0.0270
89 C53 3.0216 10.1981 0.3242 C.2 1 UNK 0.2343
90 C54 4.8671 11.6147 -0.6217 C.3 1 UNK -0.0006
91 C55 0.6091 7.3999 -0.8569 C.ar 1 UNK -0.0451
92 C56 17.0140 7.2129 0.5930 C.2 1 UNK 0.2381
93 C57 18.0223 8.1844 0.0479 C.3 1 UNK 0.1093
94 C58 6.1013 10.7587 -0.3553 C.ar 1 UNK -0.0445
95 C59 4.1629 3.1017 -1.0058 C.ar 1 UNK -0.0556
96 C60 2.5798 4.3351 -2.3408 C.ar 1 UNK 0.0308
97 C61 17.7660 8.4238 -1.4500 C.3 1 UNK 0.0513
98 C62 -0.5118 8.2317 -0.9110 C.ar 1 UNK -0.0571
99 C63 0.4840 6.0888 -0.3912 C.ar 1 UNK -0.0571
100 C64 6.4337 9.7307 -1.2394 C.ar 1 UNK -0.0508
101 C65 6.8980 10.9987 0.7680 C.ar 1 UNK -0.0579
102 C66 7.5720 8.9548 -1.0098 C.ar 1 UNK -0.0176
103 C67 8.3690 9.1931 0.1162 C.ar 1 UNK -0.0179
104 C68 3.0920 2.4851 -0.3551 C.ar 1 UNK -0.0433
105 C69 18.9056 9.2229 -2.0107 C.2 1 UNK 0.2226
106 C70 8.0270 10.2114 1.0085 C.ar 1 UNK -0.0538
107 C71 2.4333 12.8801 1.8176 C.2 1 UNK 0.2105
108 C72 -1.7597 7.7456 -0.5156 C.ar 1 UNK -0.0431
109 C73 -0.7647 5.6021 0.0033 C.ar 1 UNK -0.0431
110 C74 20.3944 8.1904 -0.4639 C.2 1 UNK 0.3065
111 C75 1.7875 2.8140 -0.7313 C.ar 1 UNK 0.0276
112 C76 -1.8890 6.4275 -0.0701 C.ar 1 UNK 0.0410
113 C77 7.9157 7.9423 -1.9075 C.ar 1 UNK -0.0540
114 C78 9.5057 8.4134 0.3441 C.ar 1 UNK -0.0540
115 C79 1.5988 14.1257 1.8795 C.3 1 UNK 0.0122
116 C80 9.0558 7.1671 -1.6815 C.ar 1 UNK -0.0612
117 C81 9.8522 7.4051 -0.5581 C.ar 1 UNK -0.0612
118 H 7.9414 0.4207 -1.0724 H 1 UNK 0.2095
119 H1 10.9191 -5.6914 -0.6338 H 1 UNK 0.1495
120 H2 8.8950 -12.1913 -1.8613 H 1 UNK 0.1495
121 H3 12.7415 -2.7566 2.3103 H 1 UNK 0.1495
122 H4 5.2698 -8.8494 -1.6406 H 1 UNK 0.2016
123 H5 4.7137 -7.2848 -1.8534 H 1 UNK 0.2016
124 H6 12.6507 -14.7253 0.4895 H 1 UNK 0.1450
125 H7 12.9587 -14.2683 -1.1242 H 1 UNK 0.1450
126 H8 11.3855 1.0377 0.5417 H 1 UNK 0.1495
127 H9 9.2428 2.3732 2.0018 H 1 UNK 0.1495
128 H10 6.8543 3.5419 -1.6351 H 1 UNK 0.1496
129 H11 17.0880 -0.8622 -2.9351 H 1 UNK 0.1564
130 H12 4.7654 7.7352 -1.9083 H 1 UNK 0.1495
131 H13 15.5377 8.5140 0.1648 H 1 UNK 0.1549
132 H14 4.6713 9.0668 -0.0274 H 1 UNK 0.1495
133 H15 2.9210 13.2227 -0.1260 H 1 UNK 0.1495
134 H16 18.8664 -3.7205 -3.5942 H 1 UNK 0.1465
135 H17 18.3977 -2.1756 -4.1433 H 1 UNK 0.1465
136 H18 19.5540 7.0538 0.9938 H 1 UNK 0.1510
137 H19 20.9012 9.4312 -1.9601 H 1 UNK 0.1591
138 H20 8.3350 -9.7002 -1.5799 H 1 UNK 0.0597
139 H21 7.8475 -11.8525 0.1781 H 1 UNK 0.0288
140 H22 6.6106 -10.7260 -0.2712 H 1 UNK 0.0288
141 H23 8.0561 -10.9673 2.2818 H 1 UNK 0.0281
142 H24 6.5433 -10.1793 1.9786 H 1 UNK 0.0281
143 H25 7.5838 -8.1197 1.7980 H 1 UNK 0.0465
144 H26 9.0023 -8.8251 2.4089 H 1 UNK 0.0465
145 H27 10.0763 -7.0127 1.7527 H 1 UNK 0.0594
146 H28 8.4535 -5.1879 1.8284 H 1 UNK 0.0288
147 H29 7.6382 -6.6915 1.4479 H 1 UNK 0.0288
148 H30 8.4486 -5.5637 -1.0136 H 1 UNK 0.0268
149 H31 7.7110 -4.2749 -0.0840 H 1 UNK 0.0268
150 H32 5.9737 -5.3848 -1.3582 H 1 UNK 0.0317
151 H33 5.7580 -5.7760 0.3362 H 1 UNK 0.0317
152 H34 11.6233 -3.3513 -0.3523 H 1 UNK 0.0594
153 H35 11.7556 -12.1956 -1.8839 H 1 UNK 0.0592
154 H36 13.9529 -3.7088 -0.5298 H 1 UNK 0.0290
155 H37 13.1800 -5.2901 -0.4391 H 1 UNK 0.0290
156 H38 7.1561 -7.5448 -1.6738 H 1 UNK 0.0814
157 H39 6.8552 -7.9314 0.0074 H 1 UNK 0.0814
158 H40 14.3120 -3.9380 1.9869 H 1 UNK 0.0296
159 H41 9.7992 -14.4363 -2.4575 H 1 UNK 0.0252
160 H42 11.4979 -14.4546 -2.8663 H 1 UNK 0.0252
161 H43 10.4240 -13.3175 -3.6453 H 1 UNK 0.0252
162 H44 15.6796 -5.9138 0.1392 H 1 UNK 0.0232
163 H45 16.3294 -5.3422 1.6572 H 1 UNK 0.0232
164 H46 16.1256 -4.2343 0.3215 H 1 UNK 0.0232
165 H47 13.6903 -6.8255 1.3443 H 1 UNK 0.0232
166 H48 12.7193 -5.7837 2.3566 H 1 UNK 0.0232
167 H49 14.3273 -6.2427 2.8633 H 1 UNK 0.0232
168 H50 4.4494 -7.2037 0.6128 H 1 UNK 0.0845
169 H51 11.7568 -0.4793 2.9010 H 1 UNK 0.0598
170 H52 13.9904 -0.8019 3.1310 H 1 UNK 0.0336
171 H53 13.9636 0.8795 2.6059 H 1 UNK 0.0336
172 H54 2.7146 -9.0384 -1.0579 H 1 UNK 0.0284
173 H55 2.5609 -7.2995 -0.9825 H 1 UNK 0.0284
174 H56 2.2236 -8.2685 0.4318 H 1 UNK 0.0284
175 H57 4.5838 -10.1886 0.1637 H 1 UNK 0.0284
176 H58 4.0984 -9.4105 1.6510 H 1 UNK 0.0284
177 H59 5.7408 -9.2501 1.0767 H 1 UNK 0.0284
178 H60 11.5887 3.5099 0.6808 H 1 UNK 0.0598
179 H61 11.4554 4.2716 3.5107 H 1 UNK 0.0336
180 H62 10.3917 5.1615 2.4562 H 1 UNK 0.0336
181 H63 15.3068 -2.3082 1.9545 H 1 UNK 0.0621
182 H64 14.1960 1.2651 0.0277 H 1 UNK 0.0621
183 H65 16.6754 -2.9084 0.0442 H 1 UNK 0.0636
184 H66 15.5691 0.6592 -1.8802 H 1 UNK 0.0636
185 H67 7.0763 3.6838 1.2574 H 1 UNK 0.0618
186 H68 13.9209 3.9489 2.5606 H 1 UNK 0.0621
187 H69 11.2949 6.9802 1.2849 H 1 UNK 0.0621
188 H70 7.8281 1.3366 1.0523 H 1 UNK 0.0580
189 H71 6.3542 1.5932 0.1393 H 1 UNK 0.0580
190 H72 6.4652 6.3073 -2.3894 H 1 UNK 0.0598
191 H73 15.8034 5.2294 1.7188 H 1 UNK 0.0636
192 H74 13.1805 8.2601 0.4516 H 1 UNK 0.0636
193 H75 5.7905 4.0530 -2.9794 H 1 UNK 0.0336
194 H76 4.6486 5.2722 -3.5557 H 1 UNK 0.0336
195 H77 2.3984 7.6425 0.7699 H 1 UNK 0.0598
196 H78 2.3237 7.3434 -2.1294 H 1 UNK 0.0336
197 H79 1.8746 8.9469 -1.6204 H 1 UNK 0.0336
198 H80 4.3981 11.2907 1.4438 H 1 UNK 0.0598
199 H81 5.1527 12.6440 -0.6840 H 1 UNK 0.0336
200 H82 4.4157 11.3154 -1.5445 H 1 UNK 0.0336
201 H83 17.9137 9.1174 0.5604 H 1 UNK 0.0600
202 H84 5.1346 2.8585 -0.7574 H 1 UNK 0.0621
203 H85 2.3796 5.0327 -3.0745 H 1 UNK 0.0832
204 H86 16.8508 8.9634 -1.5771 H 1 UNK 0.0381
205 H87 17.6908 7.4870 -1.9616 H 1 UNK 0.0381
206 H88 -0.4178 9.2044 -1.2428 H 1 UNK 0.0621
207 H89 1.3149 5.4791 -0.3385 H 1 UNK 0.0621
208 H90 5.8388 9.5443 -2.0618 H 1 UNK 0.0626
209 H91 6.6518 11.7590 1.4210 H 1 UNK 0.0620
210 H92 3.2621 1.7956 0.3937 H 1 UNK 0.0633
211 H93 8.6074 10.3822 1.8445 H 1 UNK 0.0624
212 H94 -2.5876 8.3606 -0.5524 H 1 UNK 0.0632
213 H95 -0.8563 4.6339 0.3485 H 1 UNK 0.0632
214 H96 0.9895 2.3726 -0.2482 H 1 UNK 0.0829
215 H97 7.3280 7.7666 -2.7374 H 1 UNK 0.0624
216 H98 10.0889 8.5824 1.1785 H 1 UNK 0.0624
217 H99 1.1753 14.2230 2.8573 H 1 UNK 0.0322
218 H100 0.8136 14.0654 1.1551 H 1 UNK 0.0322
219 H101 2.2125 14.9769 1.6703 H 1 UNK 0.0322
220 H102 9.3100 6.4183 -2.3446 H 1 UNK 0.0618
221 H103 10.6971 6.8353 -0.3950 H 1 UNK 0.0618
@<TRIPOS>BOND
1 112 1 1
2 40 2 2
3 42 3 2
4 47 4 2
5 53 5 2
6 57 6 2
7 63 7 2
8 72 8 2
9 76 9 1
10 80 10 2
11 84 11 2
12 86 12 2
13 89 13 2
14 92 14 2
15 105 15 2
16 107 16 2
17 110 17 2
18 18 36 1
19 18 39 1
20 40 18 am
21 47 19 am
22 42 20 am
23 57 21 am
24 50 22 1
25 22 56 1
26 53 23 am
27 63 24 am
28 72 25 am
29 80 26 am
30 71 27 1
31 27 86 am
32 84 28 am
33 81 29 1
34 29 92 am
35 30 89 am
36 31 107 am
37 86 32 am
38 93 33 1
39 33 110 am
40 96 34 ar
41 34 111 ar
42 105 35 am
43 110 35 am
44 36 37 1
45 36 42 1
46 38 37 1
47 39 38 1
48 19 41 1
49 41 40 1
50 41 43 1
51 43 44 1
52 44 45 1
53 45 50 1
54 21 46 1
55 46 47 1
56 46 49 1
57 20 48 1
58 48 52 1
59 48 53 1
60 49 51 1
61 51 54 1
62 51 55 1
63 56 60 1
64 56 61 1
65 24 58 1
66 58 57 1
67 58 59 1
68 59 62 1
69 62 66 ar
70 62 67 ar
71 25 64 1
72 64 63 1
73 64 65 1
74 65 68 1
75 66 69 ar
76 67 70 ar
77 68 74 ar
78 68 75 ar
79 69 71 ar
80 70 71 ar
81 26 73 1
82 73 72 1
83 73 76 1
84 74 78 ar
85 75 79 ar
86 28 77 1
87 77 80 1
88 77 82 1
89 78 81 ar
90 79 81 ar
91 82 88 1
92 83 30 1
93 83 84 1
94 85 83 1
95 91 85 1
96 87 31 1
97 89 87 1
98 87 90 1
99 88 95 ar
100 88 96 ar
101 90 94 1
102 98 91 ar
103 91 99 ar
104 92 93 1
105 93 97 1
106 94 100 ar
107 94 101 ar
108 95 104 ar
109 97 105 1
110 108 98 ar
111 99 109 ar
112 100 102 ar
113 101 106 ar
114 102 103 ar
115 102 113 ar
116 106 103 ar
117 103 114 ar
118 104 111 ar
119 107 115 1
120 108 112 ar
121 109 112 ar
122 113 116 ar
123 114 117 ar
124 116 117 ar
125 9 118 1
126 19 119 1
127 20 120 1
128 21 121 1
129 22 122 1
130 22 123 1
131 23 124 1
132 23 125 1
133 24 126 1
134 25 127 1
135 26 128 1
136 27 129 1
137 28 130 1
138 29 131 1
139 30 132 1
140 31 133 1
141 32 134 1
142 32 135 1
143 33 136 1
144 35 137 1
145 36 138 1
146 37 139 1
147 37 140 1
148 38 141 1
149 38 142 1
150 39 143 1
151 39 144 1
152 41 145 1
153 43 146 1
154 43 147 1
155 44 148 1
156 44 149 1
157 45 150 1
158 45 151 1
159 46 152 1
160 48 153 1
161 49 154 1
162 49 155 1
163 50 156 1
164 50 157 1
165 51 158 1
166 52 159 1
167 52 160 1
168 52 161 1
169 54 162 1
170 54 163 1
171 54 164 1
172 55 165 1
173 55 166 1
174 55 167 1
175 56 168 1
176 58 169 1
177 59 170 1
178 59 171 1
179 60 172 1
180 60 173 1
181 60 174 1
182 61 175 1
183 61 176 1
184 61 177 1
185 64 178 1
186 65 179 1
187 65 180 1
188 66 181 1
189 67 182 1
190 69 183 1
191 70 184 1
192 73 185 1
193 74 186 1
194 75 187 1
195 76 188 1
196 76 189 1
197 77 190 1
198 78 191 1
199 79 192 1
200 82 193 1
201 82 194 1
202 83 195 1
203 85 196 1
204 85 197 1
205 87 198 1
206 90 199 1
207 90 200 1
208 93 201 1
209 95 202 1
210 96 203 1
211 97 204 1
212 97 205 1
213 98 206 1
214 99 207 1
215 100 208 1
216 101 209 1
217 104 210 1
218 106 211 1
219 108 212 1
220 109 213 1
221 111 214 1
222 113 215 1
223 114 216 1
224 115 217 1
225 115 218 1
226 115 219 1
227 116 220 1
228 117 221 1
@<TRIPOS>MOLECULE
FDBD01440
45 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.3482 0.5910 -1.4914 O.3 1 UNK -0.3878
2 O1 4.4342 2.2329 -0.2134 O.3 1 UNK -0.5068
3 N 0.8230 -2.8292 0.0218 N.4 1 UNK 0.2314
4 C -1.5751 0.1845 -0.1385 C.3 1 UNK 0.0777
5 C1 -0.3801 -0.6638 0.3003 C.3 1 UNK 0.0529
6 C2 -1.6798 1.4509 0.7253 C.3 1 UNK -0.0232
7 C3 -2.8757 -0.6325 -0.0723 C.3 1 UNK -0.0232
8 C4 -2.9153 2.2860 0.3840 C.3 1 UNK -0.0504
9 C5 -4.1063 0.2091 -0.4135 C.3 1 UNK -0.0504
10 C6 -4.1931 1.4566 0.4596 C.3 1 UNK -0.0529
11 C7 -0.2838 -2.0058 -0.4565 C.3 1 UNK -0.0228
12 C8 0.9198 0.1179 0.1615 C.ar 1 UNK -0.0363
13 C9 1.6551 0.3933 1.2953 C.ar 1 UNK -0.0546
14 C10 1.3198 0.5261 -1.0936 C.ar 1 UNK -0.0546
15 C11 0.9263 -4.0583 -0.7655 C.3 1 UNK -0.0433
16 C12 0.6520 -3.1459 1.4402 C.3 1 UNK -0.0433
17 C13 2.8451 1.1100 1.1680 C.ar 1 UNK -0.0199
18 C14 2.5098 1.2427 -1.2209 C.ar 1 UNK -0.0199
19 C15 3.2724 1.5346 -0.0901 C.ar 1 UNK 0.1169
20 H -0.5286 1.1074 -1.5407 H 1 UNK 0.2102
21 H1 4.9461 2.4287 0.5466 H 1 UNK 0.2921
22 H2 1.6877 -2.2998 -0.0896 H 1 UNK 0.2028
23 H3 -0.5400 -0.8995 1.3317 H 1 UNK 0.0429
24 H4 -0.8063 2.0483 0.5673 H 1 UNK 0.0293
25 H5 -1.7640 1.1442 1.7469 H 1 UNK 0.0293
26 H6 -2.9882 -1.0211 0.9183 H 1 UNK 0.0293
27 H7 -2.8059 -1.4191 -0.7944 H 1 UNK 0.0293
28 H8 -2.8101 2.6718 -0.6085 H 1 UNK 0.0266
29 H9 -2.9895 3.0801 1.0973 H 1 UNK 0.0266
30 H10 -4.9847 -0.3828 -0.2617 H 1 UNK 0.0266
31 H11 -4.0266 0.5199 -1.4342 H 1 UNK 0.0266
32 H12 -5.0157 2.0554 0.1285 H 1 UNK 0.0265
33 H13 -4.3302 1.1456 1.4742 H 1 UNK 0.0265
34 H14 -1.1982 -2.5446 -0.3207 H 1 UNK 0.0821
35 H15 -0.1100 -1.7890 -1.4898 H 1 UNK 0.0821
36 H16 1.3306 0.0747 2.2217 H 1 UNK 0.0622
37 H17 0.7486 0.3052 -1.9243 H 1 UNK 0.0622
38 H18 0.0258 -4.6265 -0.6595 H 1 UNK 0.0777
39 H19 1.7561 -4.6367 -0.4166 H 1 UNK 0.0777
40 H20 1.0725 -3.8105 -1.7961 H 1 UNK 0.0777
41 H21 -0.2520 -3.7022 1.5750 H 1 UNK 0.0777
42 H22 0.5998 -2.2383 2.0045 H 1 UNK 0.0777
43 H23 1.4832 -3.7288 1.7782 H 1 UNK 0.0777
44 H24 3.4093 1.3261 2.0046 H 1 UNK 0.0654
45 H25 2.8259 1.5569 -2.1517 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 4 1
2 2 19 1
3 3 11 1
4 3 15 1
5 3 16 1
6 4 5 1
7 4 6 1
8 4 7 1
9 5 11 1
10 5 12 1
11 6 8 1
12 7 9 1
13 8 10 1
14 9 10 1
15 12 13 ar
16 12 14 ar
17 13 17 ar
18 14 18 ar
19 17 19 ar
20 18 19 ar
21 1 20 1
22 2 21 1
23 3 22 1
24 5 23 1
25 6 24 1
26 6 25 1
27 7 26 1
28 7 27 1
29 8 28 1
30 8 29 1
31 9 30 1
32 9 31 1
33 10 32 1
34 10 33 1
35 11 34 1
36 11 35 1
37 13 36 1
38 14 37 1
39 15 38 1
40 15 39 1
41 15 40 1
42 16 41 1
43 16 42 1
44 16 43 1
45 17 44 1
46 18 45 1
@<TRIPOS>MOLECULE
FDBD01441
37 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.1941 2.1277 0.9168 O.3 1 UNK -0.4674
2 O1 0.1159 2.7647 -1.2749 O.2 1 UNK -0.2499
3 N 2.4563 0.4805 -0.3497 N.4 1 UNK 0.2300
4 C 1.2347 -0.2385 0.0333 C.3 1 UNK -0.0053
5 C1 1.3444 -1.7269 -0.3253 C.3 1 UNK -0.0084
6 C2 0.0388 0.3962 -0.6743 C.3 1 UNK 0.1238
7 C3 2.5803 -2.3586 0.3096 C.3 1 UNK -0.0431
8 C4 3.8280 -1.5499 -0.0278 C.3 1 UNK -0.0124
9 C5 3.6384 -0.0732 0.3110 C.3 1 UNK -0.0334
10 C6 -1.2773 -0.2702 -0.3023 C.ar 1 UNK -0.0284
11 C7 0.0044 1.8986 -0.4166 C.2 1 UNK 0.3198
12 C8 -1.4452 -0.7460 0.9824 C.ar 1 UNK -0.0576
13 C9 -2.2645 -0.3797 -1.2606 C.ar 1 UNK -0.0576
14 C10 -2.6517 -1.3574 1.3233 C.ar 1 UNK -0.0615
15 C11 -3.4711 -0.9911 -0.9197 C.ar 1 UNK -0.0615
16 C12 -3.6646 -1.4799 0.3722 C.ar 1 UNK -0.0617
17 C13 -0.2727 3.5038 1.3027 C.3 1 UNK 0.0817
18 H 2.3592 1.4612 -0.0865 H 1 UNK 0.2016
19 H1 2.5801 0.3836 -1.3575 H 1 UNK 0.2016
20 H2 1.1013 -0.1671 1.0925 H 1 UNK 0.0862
21 H3 1.4093 -1.8257 -1.3887 H 1 UNK 0.0320
22 H4 0.4771 -2.2300 0.0484 H 1 UNK 0.0320
23 H5 0.1644 0.2382 -1.7251 H 1 UNK 0.0519
24 H6 2.6960 -3.3555 -0.0616 H 1 UNK 0.0269
25 H7 2.4542 -2.3723 1.3721 H 1 UNK 0.0269
26 H8 4.0326 -1.6443 -1.0738 H 1 UNK 0.0317
27 H9 4.6436 -1.9282 0.5523 H 1 UNK 0.0317
28 H10 3.5247 0.0288 1.3700 H 1 UNK 0.0814
29 H11 4.4978 0.4634 -0.0330 H 1 UNK 0.0814
30 H12 -0.6902 -0.6509 1.6796 H 1 UNK 0.0621
31 H13 -2.1125 -0.0151 -2.2140 H 1 UNK 0.0621
32 H14 -2.7949 -1.7191 2.2792 H 1 UNK 0.0618
33 H15 -4.2205 -1.0817 -1.6234 H 1 UNK 0.0618
34 H16 -4.5572 -1.9322 0.6244 H 1 UNK 0.0618
35 H17 -0.4281 3.5696 2.3593 H 1 UNK 0.0661
36 H18 -1.0887 3.9713 0.7924 H 1 UNK 0.0661
37 H19 0.6400 3.9992 1.0449 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 11 1
2 1 17 1
3 2 11 2
4 3 4 1
5 3 9 1
6 4 5 1
7 4 6 1
8 5 7 1
9 6 10 1
10 6 11 1
11 7 8 1
12 8 9 1
13 10 12 ar
14 10 13 ar
15 12 14 ar
16 13 15 ar
17 14 16 ar
18 15 16 ar
19 3 18 1
20 3 19 1
21 4 20 1
22 5 21 1
23 5 22 1
24 6 23 1
25 7 24 1
26 7 25 1
27 8 26 1
28 8 27 1
29 9 28 1
30 9 29 1
31 12 30 1
32 13 31 1
33 14 32 1
34 15 33 1
35 16 34 1
36 17 35 1
37 17 36 1
38 17 37 1
@<TRIPOS>MOLECULE
FDBD01442
68 69 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.1104 1.9615 1.4785 O.3 1 UNK -0.4254
2 O1 -1.9890 1.4748 -4.5093 O.3 1 UNK -0.3904
3 O2 1.6409 2.9656 0.2987 O.2 1 UNK -0.2501
4 N 2.3861 -1.9345 -1.0415 N.4 1 UNK 0.2388
5 C 1.5119 -1.0152 -0.3208 C.3 1 UNK -0.0306
6 C1 0.0959 -1.5951 -0.2274 C.3 1 UNK -0.0016
7 C2 -0.8841 -0.6359 0.5243 C.3 1 UNK 0.0175
8 C3 2.8364 -3.0134 -0.1609 C.3 1 UNK -0.0264
9 C4 3.5355 -1.2205 -1.5996 C.3 1 UNK -0.0264
10 C5 -1.1948 0.6170 -0.2262 C.ar 1 UNK 0.0029
11 C6 -2.1528 -1.3586 1.0045 C.ar 1 UNK -0.0397
12 C7 3.9880 -2.5332 0.7179 C.3 1 UNK -0.0218
13 C8 3.2537 -4.2151 -1.0026 C.3 1 UNK -0.0218
14 C9 3.1361 -0.5682 -2.9194 C.3 1 UNK -0.0218
15 C10 4.0454 -0.1804 -0.6061 C.3 1 UNK -0.0218
16 C11 -0.8022 1.8604 0.2694 C.ar 1 UNK 0.1354
17 C12 -1.8849 0.5347 -1.4357 C.ar 1 UNK -0.0491
18 C13 -2.6465 -2.4504 0.2901 C.ar 1 UNK -0.0580
19 C14 -2.8110 -0.9226 2.1544 C.ar 1 UNK -0.0580
20 C15 -2.1824 1.6957 -2.1492 C.ar 1 UNK -0.0217
21 C16 -1.0999 3.0215 -0.4441 C.ar 1 UNK -0.0186
22 C17 -1.7900 2.9390 -1.6534 C.ar 1 UNK -0.0529
23 C18 -3.7981 -3.1059 0.7259 C.ar 1 UNK -0.0615
24 C19 -3.9624 -1.5781 2.5902 C.ar 1 UNK -0.0615
25 C20 -2.9201 1.6081 -3.4424 C.3 1 UNK 0.0692
26 C21 -4.4560 -2.6697 1.8759 C.ar 1 UNK -0.0617
27 C22 1.1445 2.5515 1.3384 C.2 1 UNK 0.3149
28 C23 1.8069 2.6119 2.7049 C.3 1 UNK 0.0512
29 C24 2.7219 3.8284 2.7789 C.3 1 UNK -0.0525
30 C25 2.5813 1.3270 2.9867 C.3 1 UNK -0.0525
31 H -2.4677 1.4177 -5.3510 H 1 UNK 0.2098
32 H1 1.8549 -2.3441 -1.8099 H 1 UNK 0.2038
33 H2 1.4774 -0.0801 -0.8398 H 1 UNK 0.0815
34 H3 1.8959 -0.8705 0.6674 H 1 UNK 0.0815
35 H4 0.1383 -2.5262 0.2982 H 1 UNK 0.0326
36 H5 -0.2722 -1.7279 -1.2233 H 1 UNK 0.0326
37 H6 -0.3544 -0.3176 1.3978 H 1 UNK 0.0400
38 H7 2.0337 -3.3075 0.4826 H 1 UNK 0.0846
39 H8 4.3298 -1.9128 -1.7858 H 1 UNK 0.0846
40 H9 4.8072 -2.2318 0.0991 H 1 UNK 0.0284
41 H10 4.3010 -3.3285 1.3617 H 1 UNK 0.0284
42 H11 3.6632 -1.7026 1.3091 H 1 UNK 0.0284
43 H12 4.0568 -3.9344 -1.6515 H 1 UNK 0.0284
44 H13 2.4216 -4.5469 -1.5878 H 1 UNK 0.0284
45 H14 3.5754 -5.0070 -0.3589 H 1 UNK 0.0284
46 H15 2.3415 0.1274 -2.7474 H 1 UNK 0.0284
47 H16 2.8084 -1.3216 -3.6049 H 1 UNK 0.0284
48 H17 3.9783 -0.0528 -3.3318 H 1 UNK 0.0284
49 H18 3.2695 0.5272 -0.4008 H 1 UNK 0.0284
50 H19 4.8899 0.3274 -1.0232 H 1 UNK 0.0284
51 H20 4.3344 -0.6664 0.3023 H 1 UNK 0.0284
52 H21 -2.1753 -0.3851 -1.8026 H 1 UNK 0.0625
53 H22 -2.1598 -2.7731 -0.5608 H 1 UNK 0.0620
54 H23 -2.4460 -0.1148 2.6828 H 1 UNK 0.0620
55 H24 -0.8096 3.9414 -0.0773 H 1 UNK 0.0654
56 H25 -2.0103 3.7979 -2.1814 H 1 UNK 0.0622
57 H26 -4.1633 -3.9136 0.1975 H 1 UNK 0.0618
58 H27 -4.4491 -1.2555 3.4411 H 1 UNK 0.0618
59 H28 -3.5689 0.7574 -3.4264 H 1 UNK 0.0607
60 H29 -3.5007 2.4957 -3.5835 H 1 UNK 0.0607
61 H30 -5.3080 -3.1547 2.1983 H 1 UNK 0.0618
62 H31 1.0499 2.7057 3.4553 H 1 UNK 0.0408
63 H32 3.4845 3.7470 2.0327 H 1 UNK 0.0237
64 H33 3.1742 3.8761 3.7474 H 1 UNK 0.0237
65 H34 2.1494 4.7162 2.6085 H 1 UNK 0.0237
66 H35 3.3483 1.2042 2.2509 H 1 UNK 0.0237
67 H36 1.9131 0.4921 2.9482 H 1 UNK 0.0237
68 H37 3.0252 1.3840 3.9586 H 1 UNK 0.0237
@<TRIPOS>BOND
1 1 16 1
2 1 27 1
3 2 25 1
4 3 27 2
5 4 5 1
6 4 8 1
7 4 9 1
8 5 6 1
9 6 7 1
10 7 10 1
11 7 11 1
12 8 12 1
13 8 13 1
14 9 14 1
15 9 15 1
16 10 16 ar
17 10 17 ar
18 11 18 ar
19 11 19 ar
20 16 21 ar
21 17 20 ar
22 18 23 ar
23 19 24 ar
24 20 22 ar
25 20 25 1
26 21 22 ar
27 23 26 ar
28 24 26 ar
29 27 28 1
30 28 29 1
31 28 30 1
32 2 31 1
33 4 32 1
34 5 33 1
35 5 34 1
36 6 35 1
37 6 36 1
38 7 37 1
39 8 38 1
40 9 39 1
41 12 40 1
42 12 41 1
43 12 42 1
44 13 43 1
45 13 44 1
46 13 45 1
47 14 46 1
48 14 47 1
49 14 48 1
50 15 49 1
51 15 50 1
52 15 51 1
53 17 52 1
54 18 53 1
55 19 54 1
56 21 55 1
57 22 56 1
58 23 57 1
59 24 58 1
60 25 59 1
61 25 60 1
62 26 61 1
63 28 62 1
64 29 63 1
65 29 64 1
66 29 65 1
67 30 66 1
68 30 67 1
69 30 68 1
@<TRIPOS>MOLECULE
FDBD01443
66 66 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 1.1625 -1.2931 0.0963 N.4 1 UNK 0.2484
2 H 1.2432 -1.1748 1.1062 H 1 UNK 0.2042
3 C 2.2307 -2.2312 -0.2990 C.3 1 UNK 0.0318
4 H1 2.2882 -2.2389 -1.3674 H 1 UNK 0.0901
5 C1 1.9056 -3.6461 0.2253 C.3 1 UNK 0.0894
6 H2 2.3276 -3.7672 1.2011 H 1 UNK 0.0614
7 H3 0.8441 -3.7719 0.2738 H 1 UNK 0.0614
8 O 2.4604 -4.6272 -0.6546 O.3 1 UNK -0.3894
9 H4 2.0795 -4.5196 -1.5402 H 1 UNK 0.2097
10 C2 3.5940 -1.7859 0.2789 C.3 1 UNK 0.1226
11 H5 3.4906 -1.7480 1.3432 H 1 UNK 0.0674
12 O1 3.9647 -0.4928 -0.2079 O.3 1 UNK -0.3838
13 H6 4.0589 -0.5253 -1.1728 H 1 UNK 0.2101
14 C3 4.6981 -2.7882 -0.1102 C.3 1 UNK 0.0755
15 H7 4.3954 -3.7757 0.1692 H 1 UNK 0.0585
16 H8 4.8590 -2.7479 -1.1673 H 1 UNK 0.0585
17 O2 5.9115 -2.4543 0.5686 O.3 1 UNK -0.3923
18 H9 6.1873 -1.5592 0.3164 H 1 UNK 0.2095
19 C4 1.3179 -0.0037 -0.5926 C.3 1 UNK 0.0099
20 H10 2.2485 0.0148 -1.1204 H 1 UNK 0.0868
21 H11 0.5169 0.1298 -1.2893 H 1 UNK 0.0868
22 C5 1.2886 1.1269 0.4502 C.3 1 UNK 0.0100
23 H12 0.5513 0.9122 1.1953 H 1 UNK 0.0868
24 H13 2.2475 1.2083 0.9180 H 1 UNK 0.0868
25 N1 0.9600 2.3915 -0.2235 N.4 1 UNK 0.2507
26 H14 1.0679 2.2766 -1.2312 H 1 UNK 0.2044
27 C6 1.8664 3.4502 0.2440 C.3 1 UNK 0.0719
28 H15 1.4836 4.4032 -0.0562 H 1 UNK 0.0934
29 H16 1.9377 3.4122 1.3109 H 1 UNK 0.0934
30 C7 3.2286 3.2494 -0.3551 C.2 1 UNK 0.3997
31 O3 3.4752 3.8012 -1.4603 O.co2 1 UNK -0.2403
32 O4 4.0548 2.5398 0.2786 O.co2 1 UNK -0.2403
33 C8 -0.4298 2.7622 0.0804 C.3 1 UNK 0.0100
34 H17 -0.6050 2.6421 1.1291 H 1 UNK 0.0868
35 H18 -0.5943 3.7817 -0.1996 H 1 UNK 0.0868
36 C9 -1.3984 1.8547 -0.7027 C.3 1 UNK 0.0100
37 H19 -1.4354 2.1733 -1.7235 H 1 UNK 0.0868
38 H20 -1.0549 0.8425 -0.6544 H 1 UNK 0.0868
39 N2 -2.7436 1.9428 -0.1162 N.4 1 UNK 0.2507
40 H21 -2.6710 1.8896 0.8998 H 1 UNK 0.2044
41 C10 -3.3670 3.2204 -0.4925 C.3 1 UNK 0.0719
42 H22 -2.6363 4.0006 -0.4451 H 1 UNK 0.0934
43 H23 -3.7506 3.1499 -1.4889 H 1 UNK 0.0934
44 C11 -4.4896 3.5294 0.4547 C.2 1 UNK 0.3997
45 O5 -4.2082 4.1200 1.5313 O.co2 1 UNK -0.2403
46 O6 -5.6547 3.1829 0.1236 O.co2 1 UNK -0.2403
47 C12 -3.5695 0.8296 -0.6065 C.3 1 UNK 0.0100
48 H24 -3.1808 0.4849 -1.5419 H 1 UNK 0.0868
49 H25 -4.5770 1.1651 -0.7381 H 1 UNK 0.0868
50 C13 -3.5431 -0.3239 0.4133 C.3 1 UNK 0.0100
51 H26 -4.5169 -0.7628 0.4768 H 1 UNK 0.0868
52 H27 -3.2565 0.0554 1.3719 H 1 UNK 0.0868
53 N3 -2.5764 -1.3446 -0.0173 N.4 1 UNK 0.2507
54 H28 -2.5216 -1.3476 -1.0358 H 1 UNK 0.2044
55 C14 -3.0139 -2.6679 0.4513 C.3 1 UNK 0.0719
56 H29 -2.1806 -3.3391 0.4510 H 1 UNK 0.0934
57 H30 -3.4043 -2.5833 1.4439 H 1 UNK 0.0934
58 C15 -4.0811 -3.1962 -0.4624 C.2 1 UNK 0.3997
59 O7 -3.7185 -3.8136 -1.4989 O.co2 1 UNK -0.2403
60 O8 -5.2837 -2.9956 -0.1449 O.co2 1 UNK -0.2403
61 C16 -1.2508 -1.0379 0.5390 C.3 1 UNK 0.0100
62 H31 -1.2220 -1.3256 1.5692 H 1 UNK 0.0868
63 H32 -1.0637 0.0123 0.4556 H 1 UNK 0.0868
64 C17 -0.1721 -1.8147 -0.2402 C.3 1 UNK 0.0099
65 H33 -0.3421 -1.6963 -1.2900 H 1 UNK 0.0868
66 H34 -0.2238 -2.8513 0.0201 H 1 UNK 0.0868
@<TRIPOS>BOND
1 1 64 1
2 1 19 1
3 1 3 1
4 3 10 1
5 3 5 1
6 64 61 1
7 19 22 1
8 10 14 1
9 10 12 1
10 5 8 1
11 61 53 1
12 22 25 1
13 14 17 1
14 53 50 1
15 53 55 1
16 25 33 1
17 25 27 1
18 50 47 1
19 55 58 1
20 33 36 1
21 27 30 1
22 47 39 1
23 58 60 ar
24 58 59 ar
25 36 39 1
26 30 32 ar
27 30 31 ar
28 39 41 1
29 41 44 1
30 44 46 ar
31 44 45 ar
32 1 2 1
33 3 4 1
34 64 66 1
35 64 65 1
36 19 21 1
37 19 20 1
38 10 11 1
39 5 7 1
40 5 6 1
41 61 63 1
42 61 62 1
43 22 24 1
44 22 23 1
45 14 16 1
46 14 15 1
47 12 13 1
48 8 9 1
49 53 54 1
50 25 26 1
51 17 18 1
52 50 52 1
53 50 51 1
54 55 57 1
55 55 56 1
56 33 35 1
57 33 34 1
58 27 29 1
59 27 28 1
60 47 49 1
61 47 48 1
62 36 38 1
63 36 37 1
64 39 40 1
65 41 43 1
66 41 42 1
@<TRIPOS>MOLECULE
FDBD01444
22 22 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I -3.8502 2.2131 -0.0698 I 1 UNK -0.0438
2 N 1.9179 0.1290 -0.4052 N.pl3 1 UNK -0.1089
3 N1 4.0541 0.5119 -1.2084 N.pl3 1 UNK -0.2892
4 N2 3.8438 0.1397 1.0305 N.pl3 1 UNK -0.2892
5 C -0.3662 -0.3396 0.3715 C.ar 1 UNK -0.0095
6 C1 1.0634 -0.1540 0.7546 C.3 1 UNK 0.1297
7 C2 -1.2285 0.7564 0.3377 C.ar 1 UNK -0.0423
8 C3 -0.8404 -1.6104 0.0461 C.ar 1 UNK -0.0554
9 C4 -2.5648 0.5815 -0.0215 C.ar 1 UNK 0.0137
10 C5 -2.1767 -1.7853 -0.3132 C.ar 1 UNK -0.0604
11 C6 -3.0390 -0.6893 -0.3470 C.ar 1 UNK -0.0486
12 C7 3.1865 0.2469 -0.1751 C.cat 1 UNK 0.3768
13 H 3.7110 0.6125 -2.1257 H 1 UNK 0.2546
14 H1 5.0184 0.6011 -1.0309 H 1 UNK 0.2546
15 H2 3.3363 -0.0490 1.8528 H 1 UNK 0.2546
16 H3 4.8211 0.2518 1.0700 H 1 UNK 0.2546
17 H4 1.1325 0.6640 1.4409 H 1 UNK 0.0744
18 H5 1.4048 -1.0658 1.1985 H 1 UNK 0.0744
19 H6 -0.8777 1.6966 0.5785 H 1 UNK 0.0632
20 H7 -0.2025 -2.4212 0.0712 H 1 UNK 0.0621
21 H8 -2.5275 -2.7255 -0.5540 H 1 UNK 0.0618
22 H9 -4.0278 -0.8187 -0.6128 H 1 UNK 0.0628
@<TRIPOS>BOND
1 1 9 1
2 2 6 1
3 2 12 2
4 3 12 1
5 4 12 1
6 5 6 1
7 5 7 ar
8 5 8 ar
9 7 9 ar
10 8 10 ar
11 9 11 ar
12 10 11 ar
13 3 13 1
14 3 14 1
15 4 15 1
16 4 16 1
17 6 17 1
18 6 18 1
19 7 19 1
20 8 20 1
21 10 21 1
22 11 22 1
@<TRIPOS>MOLECULE
FDBD01445
92 94 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -5.3214 -1.3955 1.4933 C.3 1 UNK -0.0251
2 H -5.4253 -0.3586 1.7362 H 1 UNK 0.0291
3 H1 -4.8857 -1.9104 2.3239 H 1 UNK 0.0291
4 C1 -4.4148 -1.5501 0.2577 C.3 1 UNK 0.0660
5 H2 -4.3307 -2.5843 -0.0037 H 1 UNK 0.0600
6 O -3.1037 -1.0567 0.5495 O.3 1 UNK -0.3241
7 P -1.9272 -1.1751 -0.5294 P.3 1 UNK 0.2130
8 O1 -0.5536 -0.6822 0.1232 O.3 1 UNK -0.3216
9 C2 0.6194 -0.6511 -0.6921 C.3 1 UNK 0.1025
10 H3 0.8813 -1.6506 -0.9703 H 1 UNK 0.0623
11 H4 0.4262 -0.0699 -1.5695 H 1 UNK 0.0623
12 C3 1.7866 -0.0207 0.0911 C.3 1 UNK 0.0453
13 H5 1.8214 -0.4613 1.0656 H 1 UNK 0.0928
14 N 1.5965 1.4288 0.2787 N.4 1 UNK 0.2588
15 H6 2.4790 1.8232 0.6044 H 1 UNK 0.2051
16 C4 0.6302 1.7071 1.3588 C.3 1 UNK 0.0726
17 H7 0.2741 0.7555 1.6943 H 1 UNK 0.0934
18 H8 1.1348 2.2642 2.1203 H 1 UNK 0.0934
19 C5 -0.5863 2.4872 0.9380 C.2 1 UNK 0.3997
20 O2 -1.4736 1.8978 0.2641 O.co2 1 UNK -0.2403
21 O3 -0.6593 3.6959 1.2884 O.co2 1 UNK -0.2403
22 C6 1.3601 2.1483 -0.9858 C.3 1 UNK 0.0726
23 H9 1.7506 1.5683 -1.7957 H 1 UNK 0.0934
24 H10 0.3086 2.2970 -1.1166 H 1 UNK 0.0934
25 C7 2.0501 3.4814 -0.9607 C.2 1 UNK 0.3997
26 O4 2.7836 3.7793 -1.9402 O.co2 1 UNK -0.2403
27 O5 1.8667 4.2334 0.0333 O.co2 1 UNK -0.2403
28 C8 3.1047 -0.3028 -0.6541 C.3 1 UNK 0.0151
29 H11 3.2648 -1.3595 -0.7062 H 1 UNK 0.0872
30 H12 3.0475 0.0996 -1.6439 H 1 UNK 0.0872
31 N1 4.2202 0.3251 0.0652 N.4 1 UNK 0.2510
32 H13 3.9606 0.4824 1.0390 H 1 UNK 0.2044
33 C9 4.5368 1.6198 -0.5560 C.3 1 UNK 0.0719
34 H14 5.3578 1.5001 -1.2316 H 1 UNK 0.0934
35 H15 3.6825 1.9764 -1.0926 H 1 UNK 0.0934
36 C10 4.9065 2.6090 0.5104 C.2 1 UNK 0.3997
37 O6 6.0483 3.1384 0.4535 O.co2 1 UNK -0.2403
38 O7 4.0579 2.8572 1.4085 O.co2 1 UNK -0.2403
39 C11 5.3899 -0.5644 0.0208 C.3 1 UNK 0.0100
40 H16 5.0857 -1.5607 0.2651 H 1 UNK 0.0868
41 H17 5.8121 -0.5473 -0.9622 H 1 UNK 0.0868
42 C12 6.4444 -0.0905 1.0386 C.3 1 UNK 0.0104
43 H18 6.2982 0.9476 1.2529 H 1 UNK 0.0868
44 H19 6.3478 -0.6535 1.9434 H 1 UNK 0.0868
45 N2 7.7836 -0.2956 0.4721 N.4 1 UNK 0.2550
46 H20 7.7462 -0.2109 -0.5437 H 1 UNK 0.2047
47 C13 8.2635 -1.6431 0.8146 C.3 1 UNK 0.0722
48 H21 8.5941 -1.6359 1.8322 H 1 UNK 0.0934
49 H22 7.4644 -2.3422 0.6817 H 1 UNK 0.0934
50 C14 9.4183 -2.0479 -0.0570 C.2 1 UNK 0.3997
51 O8 10.2478 -2.8702 0.4155 O.co2 1 UNK -0.2403
52 O9 9.5038 -1.5502 -1.2122 O.co2 1 UNK -0.2403
53 C15 8.6974 0.7255 1.0034 C.3 1 UNK 0.0722
54 H23 8.1380 1.4820 1.5130 H 1 UNK 0.0934
55 H24 9.3813 0.2726 1.6904 H 1 UNK 0.0934
56 C16 9.4590 1.3376 -0.1351 C.2 1 UNK 0.3997
57 O10 8.8003 1.8810 -1.0625 O.co2 1 UNK -0.2403
58 O11 10.7169 1.2751 -0.1065 O.co2 1 UNK -0.2403
59 O12 -1.7777 -2.6985 -0.9949 O.3 1 UNK -0.4373
60 O13 -2.2444 -0.3243 -1.7100 O.2 1 UNK -0.5172
61 C17 -5.0379 -0.7847 -0.9261 C.3 1 UNK -0.0251
62 H25 -4.4055 -0.8781 -1.7841 H 1 UNK 0.0291
63 H26 -5.1392 0.2490 -0.6689 H 1 UNK 0.0291
64 C18 -6.4261 -1.3736 -1.2441 C.3 1 UNK -0.0370
65 H27 -6.3080 -2.4054 -1.5015 H 1 UNK 0.0278
66 H28 -6.8580 -0.8312 -2.0590 H 1 UNK 0.0278
67 C19 -7.3631 -1.2757 -0.0185 C.3 1 UNK 0.0208
68 C20 -7.6557 0.1826 0.3537 C.ar 1 UNK -0.0369
69 C21 -7.3593 1.2230 -0.5322 C.ar 1 UNK -0.0577
70 H29 -6.9349 1.0111 -1.4487 H 1 UNK 0.0621
71 C22 -7.6344 2.5483 -0.1837 C.ar 1 UNK -0.0615
72 H30 -7.4128 3.3124 -0.8411 H 1 UNK 0.0618
73 C23 -8.2099 2.8367 1.0560 C.ar 1 UNK -0.0617
74 H31 -8.4141 3.8146 1.3148 H 1 UNK 0.0618
75 C24 -8.5092 1.8018 1.9459 C.ar 1 UNK -0.0615
76 H32 -8.9359 2.0140 2.8613 H 1 UNK 0.0618
77 C25 -8.2293 0.4786 1.5935 C.ar 1 UNK -0.0577
78 H33 -8.4475 -0.2847 2.2528 H 1 UNK 0.0621
79 C26 -8.6890 -1.9448 -0.3881 C.ar 1 UNK -0.0369
80 C27 -9.5036 -1.3706 -1.3684 C.ar 1 UNK -0.0577
81 H34 -9.2082 -0.4982 -1.8338 H 1 UNK 0.0621
82 C28 -10.7144 -1.9697 -1.7220 C.ar 1 UNK -0.0615
83 H35 -11.3106 -1.5413 -2.4473 H 1 UNK 0.0618
84 C29 -11.1178 -3.1508 -1.0919 C.ar 1 UNK -0.0617
85 H36 -12.0123 -3.5952 -1.3516 H 1 UNK 0.0618
86 C30 -10.3089 -3.7288 -0.1104 C.ar 1 UNK -0.0615
87 H37 -10.6051 -4.6009 0.3552 H 1 UNK 0.0618
88 C31 -9.0993 -3.1256 0.2401 C.ar 1 UNK -0.0577
89 H38 -8.5044 -3.5534 0.9669 H 1 UNK 0.0621
90 C32 -6.7066 -1.9970 1.1822 C.3 1 UNK -0.0370
91 H39 -6.5833 -3.0307 0.9350 H 1 UNK 0.0278
92 H40 -7.3356 -1.8913 2.0413 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 90 1
2 1 4 1
3 90 67 1
4 67 64 1
5 67 79 1
6 67 68 1
7 64 61 1
8 61 4 1
9 4 6 1
10 6 7 1
11 7 60 2
12 7 59 1
13 7 8 1
14 8 9 1
15 9 12 1
16 12 28 1
17 12 14 1
18 28 31 1
19 31 39 1
20 31 33 1
21 39 42 1
22 42 45 1
23 45 53 1
24 45 47 1
25 53 56 1
26 56 58 ar
27 56 57 ar
28 47 50 1
29 50 52 ar
30 50 51 ar
31 33 36 1
32 36 38 ar
33 36 37 ar
34 14 22 1
35 14 16 1
36 22 25 1
37 25 27 ar
38 25 26 ar
39 16 19 1
40 19 21 ar
41 19 20 ar
42 79 88 ar
43 79 80 ar
44 88 86 ar
45 86 84 ar
46 84 82 ar
47 82 80 ar
48 68 77 ar
49 68 69 ar
50 77 75 ar
51 75 73 ar
52 73 71 ar
53 71 69 ar
54 1 3 1
55 1 2 1
56 90 92 1
57 90 91 1
58 64 66 1
59 64 65 1
60 61 63 1
61 61 62 1
62 4 5 1
63 9 11 1
64 9 10 1
65 12 13 1
66 28 30 1
67 28 29 1
68 31 32 1
69 39 41 1
70 39 40 1
71 42 44 1
72 42 43 1
73 45 46 1
74 53 55 1
75 53 54 1
76 47 49 1
77 47 48 1
78 33 35 1
79 33 34 1
80 14 15 1
81 22 24 1
82 22 23 1
83 16 18 1
84 16 17 1
85 88 89 1
86 86 87 1
87 84 85 1
88 82 83 1
89 80 81 1
90 77 78 1
91 75 76 1
92 73 74 1
93 71 72 1
94 69 70 1
@<TRIPOS>MOLECULE
FDBD01446
30 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -1.6521 0.8518 0.5881 N.4 1 UNK 0.2268
2 C -1.5971 -0.2672 -0.3531 C.3 1 UNK -0.0255
3 C1 -1.0038 -1.5193 0.3188 C.3 1 UNK -0.0066
4 C2 0.3862 -1.3229 0.9413 C.3 1 UNK -0.0295
5 C3 -3.0017 -0.5599 -0.8817 C.3 1 UNK -0.0216
6 C4 1.4331 -0.9609 -0.0747 C.2 1 UNK -0.0851
7 C5 2.2080 0.1396 -0.1177 C.2 1 UNK -0.0796
8 C6 -2.1567 2.0492 -0.0650 C.3 1 UNK -0.0446
9 C7 3.2181 0.3148 -1.2211 C.3 1 UNK -0.0440
10 C8 2.1660 1.2748 0.8652 C.3 1 UNK -0.0440
11 H -0.7144 1.0352 0.9452 H 1 UNK 0.2013
12 H1 -2.2806 0.6061 1.3530 H 1 UNK 0.2013
13 H2 -0.9609 0.0000 -1.1709 H 1 UNK 0.0848
14 H3 -0.9311 -2.2899 -0.4200 H 1 UNK 0.0323
15 H4 -1.6614 -1.7664 1.1259 H 1 UNK 0.0323
16 H5 0.6771 -2.2332 1.4225 H 1 UNK 0.0309
17 H6 0.3167 -0.5117 1.6356 H 1 UNK 0.0309
18 H7 -3.6410 -0.8276 -0.0665 H 1 UNK 0.0284
19 H8 -2.9582 -1.3684 -1.5812 H 1 UNK 0.0284
20 H9 -3.3888 0.3115 -1.3673 H 1 UNK 0.0284
21 H10 1.5763 -1.6425 -0.8363 H 1 UNK 0.0571
22 H11 -1.5053 2.3177 -0.8703 H 1 UNK 0.0777
23 H12 -2.1982 2.8508 0.6425 H 1 UNK 0.0777
24 H13 -3.1378 1.8601 -0.4478 H 1 UNK 0.0777
25 H14 3.1839 -0.5324 -1.8738 H 1 UNK 0.0274
26 H15 4.1972 0.3999 -0.7981 H 1 UNK 0.0274
27 H16 2.9907 1.2014 -1.7753 H 1 UNK 0.0274
28 H17 1.4269 1.0728 1.6120 H 1 UNK 0.0274
29 H18 1.9173 2.1809 0.3532 H 1 UNK 0.0274
30 H19 3.1239 1.3794 1.3305 H 1 UNK 0.0274
@<TRIPOS>BOND
1 1 2 1
2 1 8 1
3 2 3 1
4 2 5 1
5 3 4 1
6 4 6 1
7 6 7 2
8 7 9 1
9 7 10 1
10 1 11 1
11 1 12 1
12 2 13 1
13 3 14 1
14 3 15 1
15 4 16 1
16 4 17 1
17 5 18 1
18 5 19 1
19 5 20 1
20 6 21 1
21 8 22 1
22 8 23 1
23 8 24 1
24 9 25 1
25 9 26 1
26 9 27 1
27 10 28 1
28 10 29 1
29 10 30 1
@<TRIPOS>MOLECULE
FDBD01447
27 27 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.1936 -0.6746 1.4888 O.3 1 UNK -0.3816
2 O1 -2.8686 1.8727 -0.1387 O.3 1 UNK -0.5033
3 O2 -3.7244 -0.7604 -0.3787 O.3 1 UNK -0.5033
4 N 3.9554 0.8030 -0.2720 N.4 1 UNK 0.2226
5 C 1.7094 0.3703 0.6407 C.3 1 UNK 0.1223
6 C1 2.5752 0.4590 -0.6364 C.3 1 UNK 0.0035
7 C2 0.2511 0.0703 0.3671 C.ar 1 UNK -0.0101
8 C3 2.6070 -0.8559 -1.4177 C.3 1 UNK -0.0190
9 C4 -0.6414 1.1201 0.2400 C.ar 1 UNK -0.0107
10 C5 -0.1567 -1.2469 0.2509 C.ar 1 UNK -0.0522
11 C6 -1.9853 0.8436 -0.0115 C.ar 1 UNK 0.1586
12 C7 -1.5005 -1.5233 -0.0005 C.ar 1 UNK -0.0162
13 C8 -2.4148 -0.4781 -0.1319 C.ar 1 UNK 0.1582
14 H 3.1299 -0.5202 1.6897 H 1 UNK 0.2105
15 H1 -2.5719 2.7577 -0.0564 H 1 UNK 0.2923
16 H2 -4.3449 -0.0641 -0.4683 H 1 UNK 0.2923
17 H3 3.9607 1.6785 0.2513 H 1 UNK 0.1998
18 H4 4.5141 0.9095 -1.1187 H 1 UNK 0.1998
19 H5 4.3501 0.0599 0.3045 H 1 UNK 0.1998
20 H6 1.7809 1.3346 1.0990 H 1 UNK 0.0701
21 H7 2.1342 1.2106 -1.2572 H 1 UNK 0.0876
22 H8 3.0457 -1.6206 -0.8113 H 1 UNK 0.0285
23 H9 3.1884 -0.7285 -2.3069 H 1 UNK 0.0285
24 H10 1.6092 -1.1383 -1.6814 H 1 UNK 0.0285
25 H11 -0.3168 2.0956 0.3302 H 1 UNK 0.0659
26 H12 0.5251 -2.0154 0.3491 H 1 UNK 0.0622
27 H13 -1.8183 -2.5011 -0.0893 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 5 1
2 2 11 1
3 3 13 1
4 4 6 1
5 5 6 1
6 5 7 1
7 6 8 1
8 7 9 ar
9 7 10 ar
10 9 11 ar
11 10 12 ar
12 11 13 ar
13 12 13 ar
14 1 14 1
15 2 15 1
16 3 16 1
17 4 17 1
18 4 18 1
19 4 19 1
20 5 20 1
21 6 21 1
22 8 22 1
23 8 23 1
24 8 24 1
25 9 25 1
26 10 26 1
27 12 27 1
@<TRIPOS>MOLECULE
FDBD01448
68 71 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.7627 3.7440 1.3625 Cl 1 UNK -0.0835
2 Cl1 -0.4991 -6.1170 -1.3275 Cl 1 UNK -0.0835
3 Cl2 -7.7872 2.9679 0.2512 Cl 1 UNK -0.0835
4 O 2.5439 1.0000 1.9868 O.3 1 UNK -0.3819
5 N 4.2202 0.7374 -0.1250 N.4 1 UNK 0.2373
6 C 2.7930 0.5702 -0.3899 C.3 1 UNK -0.0010
7 C1 2.0114 0.2345 0.8967 C.3 1 UNK 0.1204
8 C2 0.5554 0.5199 0.7650 C.ar 1 UNK -0.0044
9 C3 -0.3773 -0.4201 0.3552 C.ar 1 UNK -0.0037
10 C4 4.8634 -0.5638 0.0576 C.3 1 UNK -0.0318
11 C5 4.8605 1.4746 -1.2142 C.3 1 UNK -0.0318
12 C6 -1.7469 -0.0723 0.2553 C.ar 1 UNK -0.0078
13 C7 -0.1985 -1.8175 -0.0258 C.ar 1 UNK -0.0091
14 C8 -2.4425 -1.2943 -0.2030 C.2 1 UNK -0.0089
15 C9 -1.4517 -2.3792 -0.3732 C.ar 1 UNK -0.0082
16 C10 6.1559 -0.4093 0.8573 C.3 1 UNK -0.0128
17 C11 4.5553 2.9669 -1.0963 C.3 1 UNK -0.0128
18 C12 0.1087 1.8081 1.0740 C.ar 1 UNK -0.0370
19 C13 -2.1953 1.2015 0.5600 C.ar 1 UNK -0.0350
20 C14 6.8341 -1.7618 1.0782 C.3 1 UNK -0.0511
21 C15 5.2336 3.7596 -2.2141 C.3 1 UNK -0.0511
22 C16 -1.2519 2.1450 0.9726 C.ar 1 UNK 0.0419
23 C17 0.9532 -2.5869 -0.0825 C.ar 1 UNK -0.0520
24 C18 -1.5680 -3.6984 -0.7759 C.ar 1 UNK -0.0351
25 C19 -3.7570 -1.4015 -0.4281 C.2 1 UNK -0.0463
26 C20 0.8421 -3.9201 -0.4886 C.ar 1 UNK -0.0428
27 C21 -0.4050 -4.4696 -0.8316 C.ar 1 UNK 0.0416
28 C22 8.1396 -1.6125 1.8430 C.3 1 UNK -0.0651
29 C23 4.9059 5.2416 -2.1246 C.3 1 UNK -0.0651
30 C24 -4.7491 -0.3263 -0.2609 C.ar 1 UNK -0.0244
31 C25 -5.4049 -0.1659 0.9598 C.ar 1 UNK -0.0532
32 C26 -5.0330 0.5320 -1.3231 C.ar 1 UNK -0.0532
33 C27 -6.3446 0.8524 1.1181 C.ar 1 UNK -0.0428
34 C28 -5.9728 1.5504 -1.1648 C.ar 1 UNK -0.0428
35 C29 -6.6286 1.7107 0.0557 C.ar 1 UNK 0.0410
36 H 3.4923 0.8177 2.0770 H 1 UNK 0.2105
37 H1 4.3269 1.2744 0.7356 H 1 UNK 0.2034
38 H2 2.6614 -0.2252 -1.0935 H 1 UNK 0.0843
39 H3 2.4151 1.4922 -0.7797 H 1 UNK 0.0843
40 H4 2.1221 -0.8143 1.0776 H 1 UNK 0.0698
41 H5 5.0892 -0.9834 -0.9005 H 1 UNK 0.0814
42 H6 4.1981 -1.2086 0.5929 H 1 UNK 0.0814
43 H7 4.4914 1.1118 -2.1507 H 1 UNK 0.0814
44 H8 5.9192 1.3304 -1.1566 H 1 UNK 0.0814
45 H9 5.9284 0.0265 1.8077 H 1 UNK 0.0317
46 H10 6.8234 0.2184 0.3047 H 1 UNK 0.0317
47 H11 4.9102 3.3222 -0.1515 H 1 UNK 0.0317
48 H12 3.4972 3.1040 -1.1775 H 1 UNK 0.0317
49 H13 0.7879 2.5219 1.3810 H 1 UNK 0.0636
50 H14 -3.1950 1.4461 0.4846 H 1 UNK 0.0638
51 H15 7.0374 -2.2082 0.1272 H 1 UNK 0.0264
52 H16 6.1757 -2.3771 1.6551 H 1 UNK 0.0264
53 H17 4.8976 3.3857 -3.1587 H 1 UNK 0.0264
54 H18 6.2925 3.6433 -2.1131 H 1 UNK 0.0264
55 H19 1.8701 -2.1855 0.1689 H 1 UNK 0.0624
56 H20 -2.4851 -4.0994 -1.0270 H 1 UNK 0.0638
57 H21 -4.1064 -2.3187 -0.7471 H 1 UNK 0.0630
58 H22 1.6881 -4.5091 -0.5372 H 1 UNK 0.0632
59 H23 8.8135 -0.9992 1.2820 H 1 UNK 0.0230
60 H24 8.5769 -2.5773 1.9939 H 1 UNK 0.0230
61 H25 7.9472 -1.1559 2.7914 H 1 UNK 0.0230
62 H26 3.8495 5.3799 -2.2235 H 1 UNK 0.0230
63 H27 5.4094 5.7662 -2.9096 H 1 UNK 0.0230
64 H28 5.2282 5.6216 -1.1777 H 1 UNK 0.0230
65 H29 -5.1947 -0.8008 1.7458 H 1 UNK 0.0624
66 H30 -4.5477 0.4135 -2.2261 H 1 UNK 0.0624
67 H31 -6.8298 0.9710 2.0212 H 1 UNK 0.0632
68 H32 -6.1829 2.1853 -1.9508 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 22 1
2 2 27 1
3 3 35 1
4 4 7 1
5 5 6 1
6 5 10 1
7 5 11 1
8 6 7 1
9 7 8 1
10 8 9 ar
11 8 18 ar
12 9 12 ar
13 9 13 1
14 10 16 1
15 11 17 1
16 12 14 1
17 12 19 ar
18 13 15 ar
19 13 23 ar
20 14 15 1
21 14 25 2
22 15 24 ar
23 16 20 1
24 17 21 1
25 18 22 ar
26 19 22 ar
27 20 28 1
28 21 29 1
29 23 26 ar
30 24 27 ar
31 25 30 1
32 26 27 ar
33 30 31 ar
34 30 32 ar
35 31 33 ar
36 32 34 ar
37 33 35 ar
38 34 35 ar
39 4 36 1
40 5 37 1
41 6 38 1
42 6 39 1
43 7 40 1
44 10 41 1
45 10 42 1
46 11 43 1
47 11 44 1
48 16 45 1
49 16 46 1
50 17 47 1
51 17 48 1
52 18 49 1
53 19 50 1
54 20 51 1
55 20 52 1
56 21 53 1
57 21 54 1
58 23 55 1
59 24 56 1
60 25 57 1
61 26 58 1
62 28 59 1
63 28 60 1
64 28 61 1
65 29 62 1
66 29 63 1
67 29 64 1
68 31 65 1
69 32 66 1
70 33 67 1
71 34 68 1
@<TRIPOS>MOLECULE
FDBD01449
29 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.8659 0.2640 -0.3101 O.3 1 UNK -0.4564
2 O1 -2.5930 -0.0542 1.1908 O.2 1 UNK -0.2512
3 N 1.9665 0.2311 0.0399 N.4 1 UNK 0.2395
4 C 1.1917 -0.9595 -0.5063 C.3 1 UNK 0.0069
5 C1 -0.2388 -0.9722 0.0226 C.3 1 UNK 0.1396
6 C2 1.9617 0.1850 1.5611 C.3 1 UNK -0.0417
7 C3 3.4013 0.1772 -0.4648 C.3 1 UNK -0.0417
8 C4 1.3115 1.5218 -0.4304 C.3 1 UNK -0.0417
9 C5 -1.0839 -2.1282 -0.4967 C.3 1 UNK -0.0226
10 C6 -2.1363 0.4291 0.1636 C.2 1 UNK 0.3044
11 C7 -2.9147 1.3059 -0.7697 C.3 1 UNK 0.0332
12 H 1.6826 -1.8624 -0.2085 H 1 UNK 0.0851
13 H1 1.1592 -0.8838 -1.5731 H 1 UNK 0.0851
14 H2 -0.1735 -1.1063 1.0821 H 1 UNK 0.0785
15 H3 2.4222 -0.7224 1.8919 H 1 UNK 0.0778
16 H4 0.9530 0.2230 1.9159 H 1 UNK 0.0778
17 H5 2.5066 1.0220 1.9450 H 1 UNK 0.0778
18 H6 3.8618 -0.7303 -0.1342 H 1 UNK 0.0778
19 H7 3.9462 1.0142 -0.0808 H 1 UNK 0.0778
20 H8 3.4046 0.2098 -1.5343 H 1 UNK 0.0778
21 H9 0.3028 1.5597 -0.0756 H 1 UNK 0.0778
22 H10 1.3149 1.5544 -1.4999 H 1 UNK 0.0778
23 H11 1.8564 2.3588 -0.0464 H 1 UNK 0.0778
24 H12 -1.1849 -2.0472 -1.5588 H 1 UNK 0.0267
25 H13 -2.0522 -2.0942 -0.0427 H 1 UNK 0.0267
26 H14 -0.6082 -3.0552 -0.2534 H 1 UNK 0.0267
27 H15 -2.2913 1.5965 -1.5893 H 1 UNK 0.0342
28 H16 -3.2458 2.1785 -0.2465 H 1 UNK 0.0342
29 H17 -3.7629 0.7687 -1.1397 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 5 1
2 1 10 1
3 2 10 2
4 3 4 1
5 3 6 1
6 3 7 1
7 3 8 1
8 4 5 1
9 5 9 1
10 10 11 1
11 4 12 1
12 4 13 1
13 5 14 1
14 6 15 1
15 6 16 1
16 6 17 1
17 7 18 1
18 7 19 1
19 7 20 1
20 8 21 1
21 8 22 1
22 8 23 1
23 9 24 1
24 9 25 1
25 9 26 1
26 11 27 1
27 11 28 1
28 11 29 1
@<TRIPOS>MOLECULE
FDBD01450
52 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.0212 -0.9419 0.1614 O.3 1 UNK -0.3883
2 O1 5.7504 0.0547 -1.1033 O.2 1 UNK -0.2927
3 C -2.5979 -0.5035 0.1751 C.3 1 UNK -0.0004
4 C1 -1.8122 0.7608 -0.2340 C.3 1 UNK -0.0298
5 C2 -0.4050 0.8179 0.3753 C.3 1 UNK -0.0337
6 C3 0.4014 -0.4358 -0.0871 C.3 1 UNK -0.0288
7 C4 -3.9815 -0.2084 -0.4824 C.3 1 UNK 0.0689
8 C5 -1.8234 -1.7246 -0.3480 C.3 1 UNK -0.0445
9 C6 1.8819 -0.4472 0.4576 C.3 1 UNK -0.0072
10 C7 -2.7830 1.8974 0.0700 C.3 1 UNK -0.0468
11 C8 -0.3761 -1.7541 0.1770 C.3 1 UNK -0.0486
12 C9 -4.1748 1.3114 -0.2318 C.3 1 UNK -0.0235
13 C10 0.3317 2.0983 -0.0395 C.3 1 UNK -0.0459
14 C11 -2.7785 -0.6493 1.7149 C.3 1 UNK -0.0567
15 C12 2.5395 0.9113 0.1823 C.2 1 UNK -0.0601
16 C13 1.7377 2.1388 0.5449 C.3 1 UNK -0.0305
17 C14 2.6642 -1.5754 -0.2762 C.3 1 UNK -0.0367
18 C15 -4.0800 -0.5279 -1.9796 C.3 1 UNK -0.0356
19 C16 1.9359 -0.7094 1.9797 C.3 1 UNK -0.0556
20 C17 4.1740 -1.4633 -0.1333 C.3 1 UNK 0.0107
21 C18 3.7721 1.0589 -0.3317 C.2 1 UNK -0.0194
22 C19 4.6448 -0.1088 -0.5914 C.2 1 UNK 0.1561
23 H -4.9961 -0.7686 1.1155 H 1 UNK 0.2102
24 H1 -1.5382 0.8048 -1.2674 H 1 UNK 0.0310
25 H2 -0.4933 0.8245 1.4416 H 1 UNK 0.0307
26 H3 0.5046 -0.3667 -1.1499 H 1 UNK 0.0312
27 H4 -1.8030 -1.6893 -1.4172 H 1 UNK 0.0272
28 H5 -2.3203 -2.6063 -0.0008 H 1 UNK 0.0272
29 H6 -2.5845 2.7414 -0.5570 H 1 UNK 0.0269
30 H7 -2.6988 2.2437 1.0789 H 1 UNK 0.0269
31 H8 -0.4014 -1.9276 1.2325 H 1 UNK 0.0268
32 H9 0.1352 -2.5336 -0.3482 H 1 UNK 0.0268
33 H10 -4.8276 1.4665 0.6017 H 1 UNK 0.0293
34 H11 -4.6131 1.7867 -1.0844 H 1 UNK 0.0293
35 H12 -0.2172 2.9465 0.3128 H 1 UNK 0.0271
36 H13 0.4078 2.1148 -1.1067 H 1 UNK 0.0271
37 H14 -3.3167 0.1949 2.0924 H 1 UNK 0.0236
38 H15 -1.8179 -0.6986 2.1836 H 1 UNK 0.0236
39 H16 -3.3250 -1.5445 1.9267 H 1 UNK 0.0236
40 H17 1.6666 2.2020 1.6107 H 1 UNK 0.0310
41 H18 2.2392 2.9919 0.1379 H 1 UNK 0.0310
42 H19 2.4192 -1.5347 -1.3170 H 1 UNK 0.0278
43 H20 2.3748 -2.5015 0.1748 H 1 UNK 0.0278
44 H21 -3.9441 -1.5786 -2.1298 H 1 UNK 0.0257
45 H22 -3.3213 0.0092 -2.5096 H 1 UNK 0.0257
46 H23 -5.0432 -0.2372 -2.3437 H 1 UNK 0.0257
47 H24 1.4005 0.0614 2.4936 H 1 UNK 0.0238
48 H25 2.9552 -0.7133 2.3050 H 1 UNK 0.0238
49 H26 1.4894 -1.6578 2.1943 H 1 UNK 0.0238
50 H27 4.6417 -2.2192 -0.7289 H 1 UNK 0.0345
51 H28 4.4360 -1.5922 0.8961 H 1 UNK 0.0345
52 H29 4.1180 2.0063 -0.5502 H 1 UNK 0.0652
@<TRIPOS>BOND
1 1 7 1
2 2 22 2
3 3 4 1
4 3 7 1
5 3 8 1
6 3 14 1
7 4 5 1
8 4 10 1
9 5 6 1
10 5 13 1
11 6 9 1
12 6 11 1
13 7 12 1
14 7 18 1
15 8 11 1
16 9 15 1
17 9 17 1
18 9 19 1
19 10 12 1
20 13 16 1
21 15 16 1
22 15 21 2
23 17 20 1
24 20 22 1
25 21 22 1
26 1 23 1
27 4 24 1
28 5 25 1
29 6 26 1
30 8 27 1
31 8 28 1
32 10 29 1
33 10 30 1
34 11 31 1
35 11 32 1
36 12 33 1
37 12 34 1
38 13 35 1
39 13 36 1
40 14 37 1
41 14 38 1
42 14 39 1
43 16 40 1
44 16 41 1
45 17 42 1
46 17 43 1
47 18 44 1
48 18 45 1
49 18 46 1
50 19 47 1
51 19 48 1
52 19 49 1
53 20 50 1
54 20 51 1
55 21 52 1
@<TRIPOS>MOLECULE
FDBD01451
30 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 3.1417 0.7586 0.0490 N.pl3 1 UNK -0.2335
2 N1 2.3540 -1.3744 -0.0438 N.2 1 UNK -0.0837
3 C 1.1844 0.2896 -1.4124 C.3 1 UNK 0.0759
4 C1 -0.0360 0.7744 -0.6928 C.ar 1 UNK -0.0282
5 C2 2.2480 -0.1365 -0.4557 C.2 1 UNK 0.2854
6 C3 -1.0843 -0.0904 -0.3381 C.ar 1 UNK -0.0142
7 C4 4.0245 0.1065 0.9681 C.3 1 UNK 0.1194
8 C5 3.5276 -1.3445 0.8828 C.3 1 UNK 0.1671
9 C6 -2.2118 0.4305 0.3406 C.ar 1 UNK -0.0176
10 C7 -0.0985 2.1332 -0.3827 C.ar 1 UNK -0.0574
11 C8 -1.0383 -1.4606 -0.6421 C.ar 1 UNK -0.0538
12 C9 -2.2577 1.8008 0.6444 C.ar 1 UNK -0.0540
13 C10 -1.2072 2.6454 0.2846 C.ar 1 UNK -0.0609
14 C11 -3.2601 -0.4343 0.6951 C.ar 1 UNK -0.0540
15 C12 -2.0888 -2.3052 -0.2822 C.ar 1 UNK -0.0612
16 C13 -3.1976 -1.7931 0.3852 C.ar 1 UNK -0.0612
17 H 3.1757 1.7145 -0.1842 H 1 UNK 0.2912
18 H1 1.5640 1.0802 -2.0254 H 1 UNK 0.0436
19 H2 0.9100 -0.5553 -2.0088 H 1 UNK 0.0436
20 H3 3.9195 0.4991 1.9579 H 1 UNK 0.0765
21 H4 5.0629 0.2286 0.7406 H 1 UNK 0.0765
22 H5 4.3059 -1.9737 0.5043 H 1 UNK 0.0829
23 H6 3.2465 -1.7000 1.8521 H 1 UNK 0.0829
24 H7 0.6780 2.7590 -0.6483 H 1 UNK 0.0621
25 H8 -0.2190 -1.8468 -1.1368 H 1 UNK 0.0624
26 H9 -3.0770 2.1870 1.1389 H 1 UNK 0.0624
27 H10 -1.2523 3.6507 0.5134 H 1 UNK 0.0618
28 H11 -4.0851 -0.0608 1.1899 H 1 UNK 0.0624
29 H12 -2.0437 -3.3105 -0.5110 H 1 UNK 0.0618
30 H13 -3.9740 -2.4189 0.6510 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 5 1
2 1 7 1
3 2 5 2
4 2 8 1
5 3 4 1
6 3 5 1
7 4 6 ar
8 4 10 ar
9 6 9 ar
10 6 11 ar
11 7 8 1
12 9 12 ar
13 9 14 ar
14 10 13 ar
15 11 15 ar
16 12 13 ar
17 14 16 ar
18 15 16 ar
19 1 17 1
20 3 18 1
21 3 19 1
22 7 20 1
23 7 21 1
24 8 22 1
25 8 23 1
26 10 24 1
27 11 25 1
28 12 26 1
29 13 27 1
30 14 28 1
31 15 29 1
32 16 30 1
@<TRIPOS>MOLECULE
FDBD01452
48 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.4085 -2.4694 0.1113 O.3 1 UNK -0.4586
2 O1 1.5024 2.2269 -1.5810 O.3 1 UNK -0.4646
3 O2 -0.6297 -2.7412 -2.0518 O.2 1 UNK -0.2452
4 O3 3.0608 2.5962 0.0906 O.2 1 UNK -0.2452
5 O4 -4.2815 3.0592 0.6380 O.2 1 UNK -0.3961
6 O5 -3.4323 2.6550 -1.3503 O.2 1 UNK -0.1300
7 N 2.8693 -1.6504 0.5139 N.pl3 1 UNK -0.3088
8 N1 -3.4099 2.5427 -0.1013 N.4 1 UNK 0.0060
9 N2 5.4055 0.5487 0.9249 N.1 1 UNK -0.1895
10 C 0.7108 -0.1391 -0.5604 C.3 1 UNK 0.0517
11 C1 0.6799 -1.6663 -0.3943 C.2 1 UNK 0.0652
12 C2 2.0789 0.4633 -0.2321 C.2 1 UNK 0.0800
13 C3 -0.3477 0.4919 0.2969 C.ar 1 UNK -0.0329
14 C4 1.7228 -2.3403 0.1463 C.2 1 UNK 0.0164
15 C5 3.0535 -0.3042 0.2914 C.2 1 UNK 0.1203
16 C6 -0.5168 -2.3571 -0.9025 C.2 1 UNK 0.3378
17 C7 -1.3743 1.2159 -0.2984 C.ar 1 UNK -0.0275
18 C8 -0.2901 0.3470 1.6781 C.ar 1 UNK -0.0575
19 C9 1.7686 -3.8241 0.3923 C.3 1 UNK -0.0260
20 C10 2.2912 1.8883 -0.5326 C.2 1 UNK 0.3383
21 C11 -2.3571 1.8028 0.4987 C.ar 1 UNK 0.1219
22 C12 -2.6343 -3.1256 -0.2289 C.3 1 UNK 0.0978
23 C13 -1.2727 0.9340 2.4753 C.ar 1 UNK -0.0593
24 C14 -2.3063 1.6618 1.8855 C.ar 1 UNK -0.0316
25 C15 4.3483 0.1652 0.6402 C.1 1 UNK 0.1152
26 C16 -3.5177 -3.2077 1.0066 C.3 1 UNK -0.0280
27 C17 -3.3112 -2.3671 -1.3603 C.3 1 UNK -0.0280
28 C18 1.5978 3.5934 -1.9961 C.3 1 UNK 0.0820
29 H -4.9841 3.5512 0.2608 H 1 UNK 0.3292
30 H1 3.5910 -2.1513 0.9584 H 1 UNK 0.1525
31 H2 0.5161 0.0686 -1.5918 H 1 UNK 0.0452
32 H3 -1.4091 1.3186 -1.3247 H 1 UNK 0.0643
33 H4 0.4757 -0.1921 2.1115 H 1 UNK 0.0621
34 H5 2.7108 -4.0846 0.8274 H 1 UNK 0.0290
35 H6 1.6485 -4.3433 -0.5355 H 1 UNK 0.0290
36 H7 0.9791 -4.0995 1.0599 H 1 UNK 0.0290
37 H8 -2.4471 -4.1233 -0.5671 H 1 UNK 0.0728
38 H9 -1.2350 0.8299 3.5013 H 1 UNK 0.0618
39 H10 -3.0334 2.0960 2.4752 H 1 UNK 0.0640
40 H11 -3.7207 -2.2206 1.3662 H 1 UNK 0.0265
41 H12 -3.0157 -3.7682 1.7674 H 1 UNK 0.0265
42 H13 -4.4381 -3.6921 0.7554 H 1 UNK 0.0265
43 H14 -3.5102 -1.3633 -1.0478 H 1 UNK 0.0265
44 H15 -4.2314 -2.8509 -1.6136 H 1 UNK 0.0265
45 H16 -2.6682 -2.3536 -2.2154 H 1 UNK 0.0265
46 H17 0.9416 3.7612 -2.8244 H 1 UNK 0.0661
47 H18 2.6043 3.8076 -2.2893 H 1 UNK 0.0661
48 H19 1.3189 4.2329 -1.1848 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 16 1
2 1 22 1
3 2 20 1
4 2 28 1
5 3 16 2
6 4 20 2
7 5 8 1
8 6 8 2
9 7 14 1
10 7 15 1
11 8 21 1
12 9 25 3
13 10 11 1
14 10 12 1
15 10 13 1
16 11 14 2
17 11 16 1
18 12 15 2
19 12 20 1
20 13 17 ar
21 13 18 ar
22 14 19 1
23 15 25 1
24 17 21 ar
25 18 23 ar
26 21 24 ar
27 22 26 1
28 22 27 1
29 23 24 ar
30 5 29 1
31 7 30 1
32 10 31 1
33 17 32 1
34 18 33 1
35 19 34 1
36 19 35 1
37 19 36 1
38 22 37 1
39 23 38 1
40 24 39 1
41 26 40 1
42 26 41 1
43 26 42 1
44 27 43 1
45 27 44 1
46 27 45 1
47 28 46 1
48 28 47 1
49 28 48 1
@<TRIPOS>MOLECULE
FDBD01453
53 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.7813 -0.8388 0.2033 O.3 1 UNK -0.3760
2 O1 5.8960 -1.8212 -0.8426 O.2 1 UNK -0.4090
3 N 5.5990 -0.4646 -0.9768 N.2 1 UNK -0.0921
4 C -2.3788 -0.2348 0.3671 C.3 1 UNK 0.0136
5 C1 -1.5676 0.8326 -0.4032 C.3 1 UNK -0.0286
6 C2 -0.2383 1.1735 0.2755 C.3 1 UNK -0.0339
7 C3 0.6274 -0.1294 0.3732 C.3 1 UNK -0.0314
8 C4 -3.6810 -0.2712 -0.4925 C.3 1 UNK 0.1319
9 C5 -1.5409 -1.5263 0.4231 C.3 1 UNK -0.0433
10 C6 -2.5798 1.9513 -0.6380 C.3 1 UNK -0.0458
11 C7 -0.1494 -1.2883 1.0398 C.3 1 UNK -0.0488
12 C8 1.9679 0.2052 1.0824 C.3 1 UNK -0.0161
13 C9 -3.9323 1.2281 -0.8109 C.3 1 UNK -0.0118
14 C10 0.5196 2.2925 -0.4661 C.3 1 UNK -0.0460
15 C11 -2.7244 0.1826 1.8268 C.3 1 UNK -0.0464
16 C12 1.8903 2.5666 0.1593 C.3 1 UNK -0.0309
17 C13 2.6609 1.2776 0.2585 C.2 1 UNK -0.0644
18 C14 2.9048 -0.9820 1.3584 C.3 1 UNK -0.0407
19 C15 -3.4833 -0.9181 2.5193 C.3 1 UNK -0.0646
20 C16 -3.5273 -1.0253 -1.7529 C.1 1 UNK -0.0704
21 C17 3.6668 -1.4187 0.1199 C.3 1 UNK -0.0067
22 C18 3.8128 1.0954 -0.4054 C.2 1 UNK -0.0378
23 C19 4.4418 -0.2484 -0.4407 C.2 1 UNK 0.0799
24 C20 -3.4028 -1.6382 -2.7775 C.1 1 UNK -0.1163
25 H -4.9129 -0.3666 1.0403 H 1 UNK 0.2114
26 H1 6.7031 -2.1594 -1.1774 H 1 UNK 0.3278
27 H2 -1.1838 0.5141 -1.3499 H 1 UNK 0.0310
28 H3 -0.4385 1.5474 1.2579 H 1 UNK 0.0307
29 H4 0.8557 -0.4836 -0.6103 H 1 UNK 0.0309
30 H5 -1.4179 -1.9011 -0.5715 H 1 UNK 0.0272
31 H6 -2.0595 -2.2288 1.0415 H 1 UNK 0.0272
32 H7 -2.3326 2.5045 -1.5199 H 1 UNK 0.0269
33 H8 -2.5980 2.6556 0.1673 H 1 UNK 0.0269
34 H9 -0.2729 -1.0609 2.0780 H 1 UNK 0.0268
35 H10 0.4210 -2.1805 0.8864 H 1 UNK 0.0268
36 H11 1.7246 0.5443 2.0677 H 1 UNK 0.0349
37 H12 -4.6558 1.6325 -0.1342 H 1 UNK 0.0303
38 H13 -4.3108 1.3523 -1.8040 H 1 UNK 0.0303
39 H14 -0.0633 3.1889 -0.4279 H 1 UNK 0.0271
40 H15 0.6739 1.9749 -1.4761 H 1 UNK 0.0271
41 H16 -3.3252 1.0678 1.8079 H 1 UNK 0.0269
42 H17 -1.8155 0.3677 2.3603 H 1 UNK 0.0269
43 H18 1.7602 2.9809 1.1372 H 1 UNK 0.0310
44 H19 2.4299 3.2597 -0.4517 H 1 UNK 0.0310
45 H20 2.3204 -1.8062 1.7106 H 1 UNK 0.0275
46 H21 3.6215 -0.6689 2.0886 H 1 UNK 0.0275
47 H22 -4.3943 -1.1097 1.9918 H 1 UNK 0.0230
48 H23 -3.7077 -0.6203 3.5222 H 1 UNK 0.0230
49 H24 -2.8872 -1.8065 2.5360 H 1 UNK 0.0230
50 H25 2.9758 -1.7731 -0.6162 H 1 UNK 0.0329
51 H26 4.3474 -2.2021 0.3806 H 1 UNK 0.0329
52 H27 4.2606 1.8885 -0.8907 H 1 UNK 0.0636
53 H28 -3.2997 -2.1457 -3.6259 H 1 UNK 0.1229
@<TRIPOS>BOND
1 1 8 1
2 2 3 1
3 3 23 2
4 4 5 1
5 4 8 1
6 4 9 1
7 4 15 1
8 5 6 1
9 5 10 1
10 6 7 1
11 6 14 1
12 7 11 1
13 7 12 1
14 8 13 1
15 8 20 1
16 9 11 1
17 10 13 1
18 12 17 1
19 12 18 1
20 14 16 1
21 15 19 1
22 16 17 1
23 17 22 2
24 18 21 1
25 20 24 3
26 21 23 1
27 22 23 1
28 1 25 1
29 2 26 1
30 5 27 1
31 6 28 1
32 7 29 1
33 9 30 1
34 9 31 1
35 10 32 1
36 10 33 1
37 11 34 1
38 11 35 1
39 12 36 1
40 13 37 1
41 13 38 1
42 14 39 1
43 14 40 1
44 15 41 1
45 15 42 1
46 16 43 1
47 16 44 1
48 18 45 1
49 18 46 1
50 19 47 1
51 19 48 1
52 19 49 1
53 21 50 1
54 21 51 1
55 22 52 1
56 24 53 1
@<TRIPOS>MOLECULE
FDBD01454
33 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -2.3002 0.4848 -0.8625 N.4 1 UNK 0.2268
2 C 0.5234 -0.3335 -0.1981 C.3 1 UNK -0.0360
3 C1 0.9037 0.7162 0.8550 C.3 1 UNK -0.0500
4 C2 1.6861 -1.3035 -0.4474 C.3 1 UNK -0.0500
5 C3 -0.7317 -1.0937 0.2266 C.3 1 UNK -0.0072
6 C4 2.1866 1.4535 0.4783 C.3 1 UNK -0.0528
7 C5 2.9679 -0.5628 -0.8218 C.3 1 UNK -0.0528
8 C6 3.3377 0.4857 0.2228 C.3 1 UNK -0.0530
9 C7 -1.9658 -0.1949 0.3890 C.3 1 UNK -0.0255
10 C8 -3.1695 -1.0233 0.8361 C.3 1 UNK -0.0216
11 C9 -3.4383 1.3714 -0.6782 C.3 1 UNK -0.0446
12 H -2.5300 -0.2121 -1.5709 H 1 UNK 0.2013
13 H1 -1.4972 1.0395 -1.1590 H 1 UNK 0.2013
14 H2 0.3131 0.1763 -1.1150 H 1 UNK 0.0303
15 H3 1.0480 0.2274 1.7958 H 1 UNK 0.0268
16 H4 0.1114 1.4330 0.9134 H 1 UNK 0.0268
17 H5 1.4214 -1.9644 -1.2462 H 1 UNK 0.0268
18 H6 1.8666 -1.8477 0.4560 H 1 UNK 0.0268
19 H7 -0.5366 -1.5736 1.1628 H 1 UNK 0.0322
20 H8 -0.9530 -1.7953 -0.5504 H 1 UNK 0.0322
21 H9 2.4568 2.1106 1.2783 H 1 UNK 0.0265
22 H10 2.0047 2.0016 -0.4225 H 1 UNK 0.0265
23 H11 2.8256 -0.0779 -1.7649 H 1 UNK 0.0265
24 H12 3.7631 -1.2768 -0.8746 H 1 UNK 0.0265
25 H13 3.5855 -0.0089 1.1387 H 1 UNK 0.0265
26 H14 4.1710 1.0464 -0.1460 H 1 UNK 0.0265
27 H15 -1.7302 0.5399 1.1302 H 1 UNK 0.0848
28 H16 -3.3967 -1.7545 0.0887 H 1 UNK 0.0284
29 H17 -4.0135 -0.3803 0.9742 H 1 UNK 0.0284
30 H18 -2.9412 -1.5152 1.7585 H 1 UNK 0.0284
31 H19 -4.2882 0.8008 -0.3668 H 1 UNK 0.0777
32 H20 -3.6590 1.8651 -1.6015 H 1 UNK 0.0777
33 H21 -3.2050 2.1006 0.0692 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 9 1
2 1 11 1
3 2 3 1
4 2 4 1
5 2 5 1
6 3 6 1
7 4 7 1
8 5 9 1
9 6 8 1
10 7 8 1
11 9 10 1
12 1 12 1
13 1 13 1
14 2 14 1
15 3 15 1
16 3 16 1
17 4 17 1
18 4 18 1
19 5 19 1
20 5 20 1
21 6 21 1
22 6 22 1
23 7 23 1
24 7 24 1
25 8 25 1
26 8 26 1
27 9 27 1
28 10 28 1
29 10 29 1
30 10 30 1
31 11 31 1
32 11 32 1
33 11 33 1
@<TRIPOS>MOLECULE
FDBD01456
38 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P 3.9676 -0.0236 -0.0575 P.3 1 UNK -0.0108
2 O 0.1920 -0.0173 0.8838 O.3 1 UNK -0.4654
3 O1 2.5614 -0.0087 0.7407 O.3 1 UNK -0.3308
4 O2 3.8632 1.2147 -1.0937 O.3 1 UNK -0.5769
5 O3 3.8785 -1.3205 -1.0209 O.3 1 UNK -0.5769
6 O4 5.1905 0.0073 0.8127 O.2 1 UNK -0.6376
7 C -0.9742 2.5142 0.3205 C.3 1 UNK -0.0181
8 C1 -1.0568 -2.5081 0.3182 C.3 1 UNK -0.0181
9 C2 -1.6551 1.2219 0.0105 C.ar 1 UNK -0.0028
10 C3 -1.6947 -1.1939 0.0092 C.ar 1 UNK -0.0028
11 C4 -1.0432 0.0035 0.3053 C.ar 1 UNK 0.1304
12 C5 -2.9185 1.2430 -0.5802 C.ar 1 UNK -0.0548
13 C6 -2.9582 -1.1727 -0.5816 C.ar 1 UNK -0.0548
14 C7 -1.7580 3.3610 1.3401 C.3 1 UNK -0.0585
15 C8 -0.6903 3.3463 -0.9436 C.3 1 UNK -0.0585
16 C9 -0.8007 -3.3481 -0.9466 C.3 1 UNK -0.0585
17 C10 -1.8679 -3.3294 1.3371 C.3 1 UNK -0.0585
18 C11 -3.5700 0.0458 -0.8763 C.ar 1 UNK -0.0610
19 C12 1.3345 -0.0354 0.0223 C.3 1 UNK 0.1933
20 H -0.0369 2.2442 0.7604 H 1 UNK 0.0345
21 H1 -0.1112 -2.2694 0.7583 H 1 UNK 0.0345
22 H2 -3.3712 2.1444 -0.7982 H 1 UNK 0.0622
23 H3 -3.4403 -2.0585 -0.8007 H 1 UNK 0.0622
24 H4 -2.7009 3.6427 0.9200 H 1 UNK 0.0235
25 H5 -1.1973 4.2403 1.5795 H 1 UNK 0.0235
26 H6 -1.9205 2.7885 2.2293 H 1 UNK 0.0235
27 H7 -1.6159 3.6278 -1.4007 H 1 UNK 0.0235
28 H8 -0.1151 2.7636 -1.6324 H 1 UNK 0.0235
29 H9 -0.1426 4.2258 -0.6762 H 1 UNK 0.0235
30 H10 -1.7352 -3.5985 -1.4037 H 1 UNK 0.0235
31 H11 -0.2823 -4.2454 -0.6799 H 1 UNK 0.0235
32 H12 -0.2066 -2.7842 -1.6350 H 1 UNK 0.0235
33 H13 -2.8196 -3.5796 0.9168 H 1 UNK 0.0235
34 H14 -2.0114 -2.7525 2.2268 H 1 UNK 0.0235
35 H15 -1.3364 -4.2268 1.5758 H 1 UNK 0.0235
36 H16 -4.5047 0.0615 -1.3134 H 1 UNK 0.0618
37 H17 1.2940 0.8204 -0.6187 H 1 UNK 0.1019
38 H18 1.3054 -0.9480 -0.5356 H 1 UNK 0.1019
@<TRIPOS>BOND
1 1 3 1
2 1 4 1
3 1 5 1
4 1 6 2
5 2 11 1
6 2 19 1
7 3 19 1
8 7 9 1
9 7 14 1
10 7 15 1
11 8 10 1
12 8 16 1
13 8 17 1
14 9 11 ar
15 9 12 ar
16 10 11 ar
17 10 13 ar
18 12 18 ar
19 13 18 ar
20 7 20 1
21 8 21 1
22 12 22 1
23 13 23 1
24 14 24 1
25 14 25 1
26 14 26 1
27 15 27 1
28 15 28 1
29 15 29 1
30 16 30 1
31 16 31 1
32 16 32 1
33 17 33 1
34 17 34 1
35 17 35 1
36 18 36 1
37 19 37 1
38 19 38 1
@<TRIPOS>MOLECULE
FDBD01457
63 66 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P -6.1407 -1.9638 -0.7405 P.3 1 UNK -0.0092
2 F 1.5893 -3.2241 2.4465 F 1 UNK -0.2055
3 F1 2.0393 -3.2104 -1.7656 F 1 UNK -0.1659
4 F2 4.1877 -3.5064 -1.7863 F 1 UNK -0.1659
5 F3 3.1102 -3.5138 0.1025 F 1 UNK -0.1659
6 F4 5.9769 2.3420 0.5777 F 1 UNK -0.1659
7 F5 6.0189 0.5672 1.8237 F 1 UNK -0.1659
8 F6 7.0838 0.5867 -0.0722 F 1 UNK -0.1659
9 O -0.2043 3.7546 -0.4108 O.3 1 UNK -0.3409
10 O1 0.3852 1.6324 -1.2636 O.3 1 UNK -0.3385
11 O2 -7.2006 0.9914 -0.2599 O.2 1 UNK -0.2198
12 O3 -7.5655 -2.2175 -0.0069 O.3 1 UNK -0.5810
13 O4 -6.5989 -1.5186 -2.2331 O.3 1 UNK -0.5810
14 O5 -5.2260 -3.1626 -0.7306 O.2 1 UNK -0.6413
15 N -2.0086 1.7514 0.5740 N.4 1 UNK 0.2544
16 N1 -4.2594 -0.5208 0.5169 N.4 1 UNK -0.1688
17 N2 -5.1760 1.5137 0.7637 N.am 1 UNK -0.1518
18 N3 -5.5024 -0.5808 -0.0341 N.am 1 UNK -0.0951
19 C -0.5838 1.7899 0.9962 C.3 1 UNK 0.0578
20 C1 0.2933 2.4499 -0.0986 C.3 1 UNK 0.2078
21 C2 -2.4553 3.1060 0.1985 C.3 1 UNK -0.0064
22 C3 -1.5530 3.7041 -0.8710 C.3 1 UNK 0.0907
23 C4 -2.8876 1.2434 1.6355 C.3 1 UNK 0.0721
24 C5 0.0018 0.4375 1.3874 C.ar 1 UNK 0.0053
25 C6 1.6260 1.8173 -1.9264 C.3 1 UNK 0.0841
26 C7 -4.1286 0.7545 0.9766 C.3 1 UNK 0.3146
27 C8 0.9343 0.3543 2.4215 C.ar 1 UNK -0.0504
28 C9 -0.3942 -0.7164 0.7110 C.ar 1 UNK -0.0504
29 C10 2.6427 0.8564 -1.3578 C.ar 1 UNK -0.0180
30 C11 1.4334 1.6260 -3.4267 C.3 1 UNK -0.0344
31 C12 1.4705 -0.8826 2.7793 C.ar 1 UNK -0.0260
32 C13 0.1420 -1.9533 1.0688 C.ar 1 UNK -0.0260
33 C14 3.7728 1.3442 -0.7017 C.ar 1 UNK -0.0445
34 C15 2.4516 -0.5192 -1.4884 C.ar 1 UNK -0.0445
35 C16 1.0744 -2.0364 2.1029 C.ar 1 UNK 0.1234
36 C17 -6.0791 0.6726 0.1164 C.2 1 UNK 0.4313
37 C18 4.7120 0.4565 -0.1764 C.ar 1 UNK 0.0557
38 C19 3.3907 -1.4069 -0.9632 C.ar 1 UNK 0.0557
39 C20 4.5208 -0.9190 -0.3072 C.ar 1 UNK -0.0385
40 C21 3.1863 -2.8776 -1.1027 C.3 1 UNK 0.4174
41 C22 5.9205 0.9781 0.5248 C.3 1 UNK 0.4174
42 H -2.0692 1.1174 -0.2228 H 1 UNK 0.2049
43 H1 -3.5955 -1.2457 0.5716 H 1 UNK 0.3364
44 H2 -5.2968 2.4604 1.0055 H 1 UNK 0.3029
45 H3 -0.5733 2.3818 1.8875 H 1 UNK 0.0955
46 H4 1.2865 2.5518 0.2861 H 1 UNK 0.0974
47 H5 -2.4338 3.7337 1.0648 H 1 UNK 0.0837
48 H6 -3.4487 3.0396 -0.1935 H 1 UNK 0.0837
49 H7 -1.6025 3.0998 -1.7526 H 1 UNK 0.0614
50 H8 -1.8835 4.6983 -1.0883 H 1 UNK 0.0614
51 H9 -3.1221 2.0274 2.3249 H 1 UNK 0.0942
52 H10 -2.4106 0.4570 2.1822 H 1 UNK 0.0942
53 H11 1.9909 2.8110 -1.7701 H 1 UNK 0.0644
54 H12 1.2275 1.2080 2.9218 H 1 UNK 0.0623
55 H13 -1.0839 -0.6549 -0.0542 H 1 UNK 0.0623
56 H14 1.0679 0.6384 -3.6163 H 1 UNK 0.0258
57 H15 2.3696 1.7620 -3.9267 H 1 UNK 0.0258
58 H16 0.7275 2.3434 -3.7900 H 1 UNK 0.0258
59 H17 2.1603 -0.9441 3.5445 H 1 UNK 0.0646
60 H18 -0.1511 -2.8070 0.5685 H 1 UNK 0.0646
61 H19 3.9141 2.3619 -0.6049 H 1 UNK 0.0627
62 H20 1.6154 -0.8802 -1.9736 H 1 UNK 0.0627
63 H21 5.2156 -1.5757 0.0814 H 1 UNK 0.0629
@<TRIPOS>BOND
1 1 12 1
2 1 13 1
3 1 14 2
4 1 18 1
5 2 35 1
6 3 40 1
7 4 40 1
8 5 40 1
9 6 41 1
10 7 41 1
11 8 41 1
12 9 20 1
13 9 22 1
14 10 20 1
15 10 25 1
16 11 36 2
17 15 19 1
18 15 21 1
19 15 23 1
20 16 18 1
21 16 26 1
22 17 26 1
23 17 36 am
24 18 36 am
25 19 20 1
26 19 24 1
27 21 22 1
28 23 26 1
29 24 27 ar
30 24 28 ar
31 25 29 1
32 25 30 1
33 27 31 ar
34 28 32 ar
35 29 33 ar
36 29 34 ar
37 31 35 ar
38 32 35 ar
39 33 37 ar
40 34 38 ar
41 37 39 ar
42 37 41 1
43 38 39 ar
44 38 40 1
45 15 42 1
46 16 43 1
47 17 44 1
48 19 45 1
49 20 46 1
50 21 47 1
51 21 48 1
52 22 49 1
53 22 50 1
54 23 51 1
55 23 52 1
56 25 53 1
57 27 54 1
58 28 55 1
59 30 56 1
60 30 57 1
61 30 58 1
62 31 59 1
63 32 60 1
64 33 61 1
65 34 62 1
66 39 63 1
@<TRIPOS>MOLECULE
FDBD01458
56 60 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 0.9244 2.1106 -1.6625 C.3 1 UNK -0.0587
2 C1 -3.6943 3.3909 -1.7301 C.3 1 UNK -0.0567
3 C2 -6.0716 2.1709 -0.5424 C.3 1 UNK -0.0356
4 C3 0.0160 -0.7244 -1.0903 C.3 1 UNK -0.0491
5 C4 -1.4441 -0.4781 -0.6678 C.3 1 UNK -0.0494
6 C5 -1.1588 3.3268 0.0573 C.3 1 UNK -0.0488
7 C6 -3.6105 0.7473 1.0248 C.3 1 UNK -0.0468
8 C7 -2.6010 3.5448 0.5512 C.3 1 UNK -0.0445
9 C8 -4.7366 1.6826 1.5230 C.3 1 UNK -0.0235
10 C9 2.4246 -0.2774 -0.5848 C.3 1 UNK -0.0051
11 C10 1.5491 2.3754 0.7625 C.3 1 UNK -0.0186
12 C11 4.1588 2.5129 1.1144 C.ar 1 UNK 0.0258
13 C12 2.9934 1.9030 0.6614 C.ar 1 UNK -0.0065
14 C13 0.9728 0.0639 -0.1732 C.3 1 UNK -0.0296
15 C14 -1.7623 1.0267 -0.7599 C.3 1 UNK -0.0343
16 C15 -0.8110 1.8274 0.1538 C.3 1 UNK -0.0319
17 C16 -3.2375 1.2714 -0.3770 C.3 1 UNK -0.0298
18 C17 3.3801 0.7156 0.0624 C.ar 1 UNK 0.0662
19 C18 0.6659 1.5861 -0.2341 C.3 1 UNK -0.0217
20 C19 -3.6079 2.7645 -0.3242 C.3 1 UNK -0.0004
21 C20 -4.9706 2.7088 0.3940 C.3 1 UNK 0.0689
22 N 5.1672 1.6783 0.7782 N.ar 1 UNK -0.2842
23 N1 4.7165 0.5906 0.1457 N.ar 1 UNK -0.1786
24 O -5.3520 3.9834 0.9201 O.3 1 UNK -0.3883
25 H 1.9477 1.9408 -1.9250 H 1 UNK 0.0235
26 H1 0.7157 3.1594 -1.7006 H 1 UNK 0.0235
27 H2 0.2890 1.5952 -2.3521 H 1 UNK 0.0235
28 H3 -2.7217 3.4018 -2.1761 H 1 UNK 0.0236
29 H4 -4.0622 4.3926 -1.6522 H 1 UNK 0.0236
30 H5 -4.3589 2.8131 -2.3378 H 1 UNK 0.0236
31 H6 -5.7763 1.2182 -0.9298 H 1 UNK 0.0257
32 H7 -6.2173 2.8555 -1.3518 H 1 UNK 0.0257
33 H8 -6.9851 2.0658 0.0047 H 1 UNK 0.0257
34 H9 0.1507 -0.4033 -2.1020 H 1 UNK 0.0268
35 H10 0.2331 -1.7689 -1.0081 H 1 UNK 0.0268
36 H11 -1.5842 -0.8107 0.3395 H 1 UNK 0.0268
37 H12 -2.0984 -1.0200 -1.3183 H 1 UNK 0.0268
38 H13 -0.4831 3.8908 0.6657 H 1 UNK 0.0268
39 H14 -1.0740 3.6509 -0.9589 H 1 UNK 0.0268
40 H15 -3.9599 -0.2624 0.9668 H 1 UNK 0.0269
41 H16 -2.7702 0.7462 1.6872 H 1 UNK 0.0269
42 H17 -2.8328 4.5884 0.5060 H 1 UNK 0.0272
43 H18 -2.6752 3.1886 1.5575 H 1 UNK 0.0272
44 H19 -4.4358 2.1805 2.4211 H 1 UNK 0.0293
45 H20 -5.6290 1.1360 1.7460 H 1 UNK 0.0293
46 H21 2.5168 -0.2198 -1.6493 H 1 UNK 0.0332
47 H22 2.6647 -1.2683 -0.2601 H 1 UNK 0.0332
48 H23 1.5000 3.4188 0.5307 H 1 UNK 0.0320
49 H24 1.1927 2.2089 1.7576 H 1 UNK 0.0320
50 H25 4.2372 3.4168 1.6061 H 1 UNK 0.0826
51 H26 0.8359 -0.2177 0.8500 H 1 UNK 0.0310
52 H27 -1.6141 1.3610 -1.7655 H 1 UNK 0.0306
53 H28 -0.9373 1.4961 1.1633 H 1 UNK 0.0309
54 H29 -3.7627 0.7479 -1.1484 H 1 UNK 0.0310
55 H30 6.1164 1.8503 0.9749 H 1 UNK 0.1882
56 H31 -6.2117 3.9064 1.3627 H 1 UNK 0.2102
@<TRIPOS>BOND
1 19 1 1
2 20 2 1
3 21 3 1
4 5 4 1
5 4 14 1
6 15 5 1
7 6 8 1
8 16 6 1
9 7 9 1
10 17 7 1
11 8 20 1
12 9 21 1
13 14 10 1
14 10 18 1
15 11 13 1
16 19 11 1
17 13 12 ar
18 12 22 ar
19 18 13 ar
20 14 19 1
21 15 16 1
22 15 17 1
23 16 19 1
24 17 20 1
25 18 23 ar
26 20 21 1
27 21 24 1
28 22 23 ar
29 1 25 1
30 1 26 1
31 1 27 1
32 2 28 1
33 2 29 1
34 2 30 1
35 3 31 1
36 3 32 1
37 3 33 1
38 4 34 1
39 4 35 1
40 5 36 1
41 5 37 1
42 6 38 1
43 6 39 1
44 7 40 1
45 7 41 1
46 8 42 1
47 8 43 1
48 9 44 1
49 9 45 1
50 10 46 1
51 10 47 1
52 11 48 1
53 11 49 1
54 12 50 1
55 14 51 1
56 15 52 1
57 16 53 1
58 17 54 1
59 22 55 1
60 24 56 1
@<TRIPOS>MOLECULE
FDBD01460
8 7 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.2654 1.1438 0.3400 O.3 1 UNK -0.3454
2 H -0.5572 1.9720 0.0130 H 1 UNK 0.2149
3 C 0.6523 0.5415 -0.2314 C.3 1 UNK 0.2666
4 H1 0.3675 0.3344 -1.2418 H 1 UNK 0.1251
5 O1 0.8759 -0.5088 0.3514 O.3 1 UNK -0.3454
6 H2 1.1382 -0.4988 1.2509 H 1 UNK 0.2149
7 O2 1.6502 1.2269 -0.2264 O.3 1 UNK -0.3454
8 H3 1.6419 2.0695 -0.6363 H 1 UNK 0.2149
@<TRIPOS>BOND
1 1 3 1
2 3 7 1
3 3 5 1
4 1 2 1
5 7 8 1
6 3 4 1
7 5 6 1
@<TRIPOS>MOLECULE
FDBD01461
32 34 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 Cl 11.7684 0.3871 -0.5423 Cl 1 UNK -0.0758
2 S 6.5106 2.2093 -0.3201 S.O2 1 UNK 0.0757
3 S1 9.2378 -0.9278 0.4856 S.2 1 UNK -0.0763
4 O 6.5419 2.8458 -1.6226 O.2 1 UNK -0.1497
5 O1 6.4938 3.0370 0.8697 O.2 1 UNK -0.1497
6 O2 6.4112 -1.6070 1.5227 O.3 1 UNK -0.8269
7 O3 4.1283 -2.0020 0.7858 O.2 1 UNK -0.2684
8 N 5.1269 1.1619 -0.2600 N.pl3 1 UNK -0.2019
9 N1 2.8843 -0.3785 -0.1153 N.am 1 UNK -0.2653
10 N2 0.6556 -0.5026 -0.7294 N.ar 1 UNK -0.2401
11 C 7.8921 1.1414 -0.2106 C.ar 1 UNK 0.1234
12 C1 5.1448 -0.0591 0.2428 C.2 1 UNK 0.1010
13 C2 7.7587 -0.1223 0.3469 C.ar 1 UNK 0.0292
14 C3 6.4104 -0.6550 0.7586 C.2 1 UNK -0.0965
15 C4 9.2112 1.4370 -0.5828 C.ar 1 UNK -0.0089
16 C5 3.9095 1.7633 -0.7806 C.3 1 UNK 0.0237
17 C6 4.0357 -0.8259 0.3083 C.2 1 UNK 0.2639
18 C7 10.0456 0.3669 -0.2395 C.ar 1 UNK 0.0805
19 C8 1.7099 -1.0542 -0.0918 C.ar 1 UNK 0.1251
20 C9 1.5596 -2.2801 0.5650 C.ar 1 UNK -0.0215
21 C10 0.3210 -2.9244 0.5528 C.ar 1 UNK -0.0571
22 C11 -0.5519 -1.1047 -0.7565 C.ar 1 UNK 0.0297
23 C12 -0.7504 -2.3303 -0.1168 C.ar 1 UNK -0.0435
24 H 2.8680 0.5335 -0.4858 H 1 UNK 0.1566
25 H1 9.5195 2.3095 -1.0397 H 1 UNK 0.0657
26 H2 4.1226 2.7500 -1.1355 H 1 UNK 0.0446
27 H3 3.1763 1.8146 -0.0030 H 1 UNK 0.0446
28 H4 3.5338 1.1678 -1.5863 H 1 UNK 0.0446
29 H5 2.3607 -2.7064 1.0564 H 1 UNK 0.0652
30 H6 0.1988 -3.8295 1.0333 H 1 UNK 0.0619
31 H7 -1.3361 -0.6553 -1.2546 H 1 UNK 0.0830
32 H8 -1.6744 -2.7895 -0.1387 H 1 UNK 0.0633
@<TRIPOS>BOND
1 18 1 1
2 2 4 2
3 2 5 2
4 8 2 1
5 2 11 1
6 13 3 ar
7 3 18 ar
8 14 6 0
9 17 7 2
10 12 8 1
11 8 16 1
12 17 9 am
13 9 19 1
14 19 10 ar
15 10 22 ar
16 11 13 ar
17 11 15 ar
18 12 14 2
19 12 17 0
20 13 14 1
21 15 18 ar
22 19 20 ar
23 20 21 ar
24 21 23 ar
25 22 23 ar
26 9 24 1
27 15 25 1
28 16 26 1
29 16 27 1
30 16 28 1
31 20 29 1
32 21 30 1
33 22 31 1
34 23 32 1
@<TRIPOS>MOLECULE
FDBD01462
37 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.2991 -2.1848 0.3841 S.O2 1 UNK 0.0766
2 O -0.7039 -3.5281 0.0135 O.2 1 UNK -0.1498
3 O1 0.2792 -1.9417 1.6917 O.2 1 UNK -0.1498
4 N 2.5404 0.0561 -0.1781 N.4 1 UNK -0.0547
5 N1 0.7244 -1.5721 -0.8441 N.3 1 UNK -0.1592
6 N2 3.8574 0.0758 0.1164 N.4 1 UNK -0.1631
7 N3 -5.1073 1.2731 -0.1458 N.3 1 UNK -0.3580
8 C 2.0779 -1.1978 -0.4831 C.3 1 UNK 0.3211
9 C1 -1.7307 -1.1560 0.2267 C.3 1 UNK 0.1088
10 C2 1.7982 1.2227 -0.1542 C.3 1 UNK 0.2397
11 C3 3.1575 -2.0408 -0.3809 C.3 1 UNK 0.0514
12 C4 -2.7515 -1.5475 -0.6205 C.3 1 UNK -0.0333
13 C5 -1.7988 0.0190 0.9529 C.3 1 UNK -0.0333
14 C6 4.2252 -1.2021 -0.0089 C.3 1 UNK 0.0686
15 C7 -3.8791 -0.7360 -0.7456 C.3 1 UNK -0.0392
16 C8 -2.9266 0.8304 0.8280 C.3 1 UNK -0.0392
17 C9 0.6989 1.3675 -1.0006 C.3 1 UNK 0.0125
18 C10 2.1496 2.2552 0.7154 C.3 1 UNK 0.0125
19 C11 -3.9667 0.4529 -0.0213 C.3 1 UNK 0.0247
20 C12 -0.0489 2.5448 -0.9772 C.3 1 UNK -0.0555
21 C13 1.4016 3.4323 0.7389 C.3 1 UNK -0.0555
22 C14 0.3023 3.5772 -0.1074 C.3 1 UNK -0.0613
23 H 0.4029 -1.4766 -1.7697 H 1 UNK 0.1795
24 H1 4.4146 0.8485 0.3646 H 1 UNK 0.2364
25 H2 -5.8418 1.0072 -0.7451 H 1 UNK 0.1423
26 H3 -5.1690 2.1115 0.3666 H 1 UNK 0.1423
27 H4 3.1807 -3.0601 -0.5409 H 1 UNK 0.0716
28 H5 -2.6798 -2.4285 -1.1531 H 1 UNK 0.0638
29 H6 -1.0253 0.2920 1.5791 H 1 UNK 0.0638
30 H7 5.1879 -1.5383 0.1498 H 1 UNK 0.0865
31 H8 -4.6486 -1.0152 -1.3741 H 1 UNK 0.0636
32 H9 -2.9914 1.7099 1.3639 H 1 UNK 0.0636
33 H10 0.4389 0.6037 -1.6440 H 1 UNK 0.0684
34 H11 2.9630 2.1482 1.3414 H 1 UNK 0.0684
35 H12 -0.8621 2.6520 -1.6035 H 1 UNK 0.0620
36 H13 1.6615 4.1960 1.3825 H 1 UNK 0.0620
37 H14 -0.2511 4.4481 -0.0900 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 5 1
4 1 9 1
5 4 6 1
6 4 8 1
7 4 10 1
8 5 8 1
9 6 14 1
10 7 19 1
11 8 11 1
12 9 12 1
13 9 13 1
14 10 17 1
15 10 18 1
16 11 14 1
17 12 15 1
18 13 16 1
19 15 19 1
20 16 19 1
21 17 20 1
22 18 21 1
23 20 22 1
24 21 22 1
25 5 23 1
26 6 24 1
27 7 25 1
28 7 26 1
29 11 27 1
30 12 28 1
31 13 29 1
32 14 30 1
33 15 31 1
34 16 32 1
35 17 33 1
36 18 34 1
37 20 35 1
38 21 36 1
39 22 37 1
@<TRIPOS>MOLECULE
FDBD01463
49 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.6191 0.6254 -0.4908 O.3 1 UNK -0.3724
2 O1 6.1982 0.1384 0.8871 O.2 1 UNK -0.2927
3 C -2.1737 0.3433 -0.2533 C.3 1 UNK 0.0208
4 C1 0.0634 -0.8722 -0.4892 C.3 1 UNK -0.0305
5 C2 -1.3547 -0.9338 0.0860 C.3 1 UNK -0.0102
6 C3 0.8002 0.3419 0.1579 C.3 1 UNK -0.0311
7 C4 -1.4941 1.5249 0.4579 C.3 1 UNK -0.0427
8 C5 -0.0127 1.6606 0.0506 C.3 1 UNK -0.0487
9 C6 2.2468 0.4839 -0.4074 C.3 1 UNK -0.0160
10 C7 -3.6056 -0.0717 0.2181 C.3 1 UNK 0.1508
11 C8 0.8552 -2.1579 -0.2133 C.3 1 UNK -0.0457
12 C9 -2.2235 0.6635 -1.7858 C.3 1 UNK -0.0458
13 C10 -2.3341 -2.0049 -0.2887 C.2 1 UNK -0.0803
14 C11 3.0004 -0.8376 -0.3256 C.2 1 UNK -0.0629
15 C12 2.2587 -2.0620 -0.8021 C.3 1 UNK -0.0308
16 C13 -3.5878 -1.5382 -0.1622 C.2 1 UNK -0.0439
17 C14 3.0007 1.6178 0.3176 C.3 1 UNK -0.0392
18 C15 -2.9796 1.9406 -2.0191 C.3 1 UNK -0.0646
19 C16 4.4938 1.5962 0.0419 C.3 1 UNK 0.0104
20 C17 4.2689 -0.9501 0.1000 C.2 1 UNK -0.0197
21 C18 -3.8399 0.0634 1.6632 C.1 1 UNK -0.0661
22 C19 5.0700 0.2551 0.4142 C.2 1 UNK 0.1561
23 C20 -4.0315 0.1733 2.8431 C.1 1 UNK -0.1160
24 H -4.4657 0.5371 -1.4445 H 1 UNK 0.2117
25 H1 -0.0045 -0.7628 -1.5514 H 1 UNK 0.0310
26 H2 -1.0502 -1.1100 1.0965 H 1 UNK 0.0352
27 H3 0.8845 0.1409 1.2055 H 1 UNK 0.0309
28 H4 -1.5503 1.3719 1.5154 H 1 UNK 0.0272
29 H5 -2.0019 2.4225 0.1727 H 1 UNK 0.0272
30 H6 0.0268 1.9975 -0.9642 H 1 UNK 0.0268
31 H7 0.4322 2.3526 0.7348 H 1 UNK 0.0268
32 H8 2.1816 0.7450 -1.4430 H 1 UNK 0.0349
33 H9 0.3442 -2.9872 -0.6561 H 1 UNK 0.0271
34 H10 0.9342 -2.2934 0.8451 H 1 UNK 0.0271
35 H11 -2.7133 -0.1372 -2.2994 H 1 UNK 0.0269
36 H12 -1.2251 0.7739 -2.1544 H 1 UNK 0.0269
37 H13 -2.0833 -2.9572 -0.5973 H 1 UNK 0.0573
38 H14 2.1819 -2.0237 -1.8687 H 1 UNK 0.0310
39 H15 2.8073 -2.9219 -0.4789 H 1 UNK 0.0310
40 H16 -4.4353 -2.1091 -0.3065 H 1 UNK 0.0607
41 H17 2.8453 1.5137 1.3711 H 1 UNK 0.0275
42 H18 2.6172 2.5473 -0.0481 H 1 UNK 0.0275
43 H19 -3.9792 1.8354 -1.6521 H 1 UNK 0.0230
44 H20 -3.0051 2.1536 -3.0674 H 1 UNK 0.0230
45 H21 -2.4930 2.7424 -1.5040 H 1 UNK 0.0230
46 H22 4.9715 2.3594 0.6201 H 1 UNK 0.0345
47 H23 4.6598 1.7713 -1.0005 H 1 UNK 0.0345
48 H24 4.6899 -1.8860 0.2093 H 1 UNK 0.0652
49 H25 -4.1902 0.2643 3.8201 H 1 UNK 0.1229
@<TRIPOS>BOND
1 1 10 1
2 2 22 2
3 3 5 1
4 3 7 1
5 3 10 1
6 3 12 1
7 4 5 1
8 4 6 1
9 4 11 1
10 5 13 1
11 6 8 1
12 6 9 1
13 7 8 1
14 9 14 1
15 9 17 1
16 10 16 1
17 10 21 1
18 11 15 1
19 12 18 1
20 13 16 2
21 14 15 1
22 14 20 2
23 17 19 1
24 19 22 1
25 20 22 1
26 21 23 3
27 1 24 1
28 4 25 1
29 5 26 1
30 6 27 1
31 7 28 1
32 7 29 1
33 8 30 1
34 8 31 1
35 9 32 1
36 11 33 1
37 11 34 1
38 12 35 1
39 12 36 1
40 13 37 1
41 15 38 1
42 15 39 1
43 16 40 1
44 17 41 1
45 17 42 1
46 18 43 1
47 18 44 1
48 18 45 1
49 19 46 1
50 19 47 1
51 20 48 1
52 23 49 1
@<TRIPOS>MOLECULE
FDBD01464
40 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.5272 -2.0326 -0.7362 O.2 1 UNK -0.2965
2 O1 -3.8529 1.8086 1.3627 O.3 1 UNK -0.5068
3 N 3.1697 1.3562 -0.0156 N.4 1 UNK 0.2331
4 C 0.4979 0.0359 -0.1073 C.3 1 UNK 0.0635
5 C1 1.2375 0.5752 -1.3585 C.3 1 UNK 0.0040
6 C2 1.0660 0.7666 1.1363 C.3 1 UNK 0.0040
7 C3 2.7630 0.6007 -1.2036 C.3 1 UNK -0.0309
8 C4 2.5980 0.7640 1.1973 C.3 1 UNK -0.0309
9 C5 -1.0234 0.1804 -0.2799 C.ar 1 UNK -0.0303
10 C6 0.7944 -1.4419 0.0556 C.2 1 UNK 0.1438
11 C7 0.1382 -2.1285 1.2391 C.3 1 UNK 0.0039
12 C8 4.6280 1.4151 0.0805 C.3 1 UNK -0.0431
13 C9 -1.7544 0.9374 0.6315 C.ar 1 UNK -0.0161
14 C10 -1.6614 -0.4461 -1.3470 C.ar 1 UNK -0.0574
15 C11 -0.1752 -3.5887 0.9679 C.3 1 UNK -0.0585
16 C12 -3.1342 1.0690 0.4746 C.ar 1 UNK 0.1171
17 C13 -3.0410 -0.3145 -1.5040 C.ar 1 UNK -0.0580
18 C14 -3.7774 0.4431 -0.5933 C.ar 1 UNK -0.0202
19 H -3.4210 2.2291 2.0801 H 1 UNK 0.2921
20 H1 2.8132 2.3077 -0.1048 H 1 UNK 0.2030
21 H2 0.8996 1.5726 -1.5480 H 1 UNK 0.0330
22 H3 1.0143 -0.0893 -2.1669 H 1 UNK 0.0330
23 H4 0.6908 0.2835 2.0143 H 1 UNK 0.0330
24 H5 0.7543 1.7882 1.0721 H 1 UNK 0.0330
25 H6 3.1204 -0.4040 -1.1159 H 1 UNK 0.0815
26 H7 3.1799 1.0795 -2.0649 H 1 UNK 0.0815
27 H8 2.9159 1.3307 2.0474 H 1 UNK 0.0815
28 H9 2.9358 -0.2482 1.2760 H 1 UNK 0.0815
29 H10 -0.7745 -1.6190 1.4678 H 1 UNK 0.0339
30 H11 0.8269 -2.0918 2.0572 H 1 UNK 0.0339
31 H12 5.0195 0.4238 0.1749 H 1 UNK 0.0777
32 H13 4.9059 1.9915 0.9381 H 1 UNK 0.0777
33 H14 5.0253 1.8731 -0.8011 H 1 UNK 0.0777
34 H15 -1.2769 1.3998 1.4209 H 1 UNK 0.0657
35 H16 -1.1151 -1.0063 -2.0199 H 1 UNK 0.0621
36 H17 -0.8639 -3.6601 0.1522 H 1 UNK 0.0234
37 H18 -0.6099 -4.0284 1.8412 H 1 UNK 0.0234
38 H19 0.7273 -4.1070 0.7192 H 1 UNK 0.0234
39 H20 -3.5170 -0.7776 -2.2939 H 1 UNK 0.0619
40 H21 -4.7982 0.5406 -0.7096 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 10 2
2 2 16 1
3 3 7 1
4 3 8 1
5 3 12 1
6 4 5 1
7 4 6 1
8 4 9 1
9 4 10 1
10 5 7 1
11 6 8 1
12 9 13 ar
13 9 14 ar
14 10 11 1
15 11 15 1
16 13 16 ar
17 14 17 ar
18 16 18 ar
19 17 18 ar
20 2 19 1
21 3 20 1
22 5 21 1
23 5 22 1
24 6 23 1
25 6 24 1
26 7 25 1
27 7 26 1
28 8 27 1
29 8 28 1
30 11 29 1
31 11 30 1
32 12 31 1
33 12 32 1
34 12 33 1
35 13 34 1
36 14 35 1
37 15 36 1
38 15 37 1
39 15 38 1
40 17 39 1
41 18 40 1
@<TRIPOS>MOLECULE
FDBD01465
60 62 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.9743 -0.1285 0.0588 O.3 1 UNK -0.4886
2 O1 4.3261 1.8521 -0.9715 O.3 1 UNK -0.4886
3 O2 -4.8852 1.2149 1.2275 O.3 1 UNK -0.4886
4 O3 -6.1131 -0.6401 -0.4378 O.3 1 UNK -0.4886
5 N -0.0923 -1.6987 1.2234 N.pl3 1 UNK -0.3430
6 C 2.0812 -2.7551 1.4446 C.3 1 UNK -0.0114
7 C1 2.6680 -1.5215 0.7984 C.ar 1 UNK -0.0333
8 C2 1.8147 -0.5407 0.2384 C.ar 1 UNK 0.0027
9 C3 0.7682 -2.4132 2.1401 C.3 1 UNK 0.0131
10 C4 0.3376 -0.7467 0.3160 C.2 1 UNK 0.0353
11 C5 4.0611 -1.3778 0.7218 C.ar 1 UNK -0.0124
12 C6 2.4025 0.5953 -0.3426 C.ar 1 UNK -0.0071
13 C7 4.6197 -0.2505 0.1263 C.ar 1 UNK 0.1622
14 C8 3.7921 0.7366 -0.3988 C.ar 1 UNK 0.1625
15 C9 -0.5206 -0.0810 -0.4768 C.2 1 UNK -0.0330
16 C10 -1.9820 -0.2250 -0.4637 C.ar 1 UNK -0.0196
17 C11 -2.7536 0.5703 0.3832 C.ar 1 UNK -0.0091
18 C12 -2.5983 -1.1572 -1.2987 C.ar 1 UNK -0.0508
19 C13 -4.1419 0.4338 0.3953 C.ar 1 UNK 0.1624
20 C14 6.6823 -1.1424 -0.6521 C.3 1 UNK 0.0870
21 C15 3.9835 3.1069 -0.3874 C.3 1 UNK 0.0870
22 C16 -4.7583 -0.4983 -0.4394 C.ar 1 UNK 0.1619
23 C17 -3.9864 -1.2939 -1.2863 C.ar 1 UNK -0.0157
24 C18 7.9254 -0.5364 -1.2678 C.3 1 UNK -0.0307
25 C19 5.1342 4.0715 -0.5806 C.3 1 UNK -0.0307
26 C20 -4.3681 2.5074 1.5375 C.3 1 UNK 0.0870
27 C21 -6.7231 -1.0528 -1.6592 C.3 1 UNK 0.0870
28 C22 -5.5230 3.4560 1.7783 C.3 1 UNK -0.0307
29 C23 -8.1248 -0.4850 -1.7268 C.3 1 UNK -0.0307
30 H -1.0547 -1.9048 1.2467 H 1 UNK 0.1461
31 H1 2.7728 -3.1393 2.1650 H 1 UNK 0.0328
32 H2 1.8943 -3.4890 0.6887 H 1 UNK 0.0328
33 H3 0.2851 -3.3152 2.4529 H 1 UNK 0.0464
34 H4 0.9666 -1.7997 2.9940 H 1 UNK 0.0464
35 H5 4.6750 -2.1115 1.1089 H 1 UNK 0.0658
36 H6 1.7997 1.3362 -0.7335 H 1 UNK 0.0662
37 H7 -0.1181 0.5879 -1.1518 H 1 UNK 0.0642
38 H8 -2.2975 1.2598 1.0009 H 1 UNK 0.0661
39 H9 -2.0273 -1.7456 -1.9255 H 1 UNK 0.0625
40 H10 6.0580 -1.5419 -1.4238 H 1 UNK 0.0694
41 H11 6.9580 -1.9289 0.0190 H 1 UNK 0.0694
42 H12 3.7963 2.9767 0.6580 H 1 UNK 0.0694
43 H13 3.1036 3.4955 -0.8562 H 1 UNK 0.0694
44 H14 -4.4424 -1.9837 -1.9037 H 1 UNK 0.0655
45 H15 7.6449 0.2492 -1.9379 H 1 UNK 0.0262
46 H16 8.4606 -1.2904 -1.8063 H 1 UNK 0.0262
47 H17 8.5494 -0.1397 -0.4944 H 1 UNK 0.0262
48 H18 6.0115 3.6789 -0.1104 H 1 UNK 0.0262
49 H19 4.8861 5.0152 -0.1415 H 1 UNK 0.0262
50 H20 5.3183 4.2022 -1.6265 H 1 UNK 0.0262
51 H21 -3.7767 2.8627 0.7197 H 1 UNK 0.0694
52 H22 -3.7576 2.4515 2.4144 H 1 UNK 0.0694
53 H23 -6.7668 -2.1213 -1.6952 H 1 UNK 0.0694
54 H24 -6.1485 -0.6966 -2.4886 H 1 UNK 0.0694
55 H25 -6.1305 3.5087 0.8991 H 1 UNK 0.0262
56 H26 -5.1430 4.4295 2.0081 H 1 UNK 0.0262
57 H27 -6.1118 3.1003 2.5979 H 1 UNK 0.0262
58 H28 -8.6954 -0.8438 -0.8958 H 1 UNK 0.0262
59 H29 -8.5909 -0.7933 -2.6393 H 1 UNK 0.0262
60 H30 -8.0788 0.5835 -1.6931 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 13 1
2 1 20 1
3 2 14 1
4 2 21 1
5 3 19 1
6 3 26 1
7 4 22 1
8 4 27 1
9 5 9 1
10 5 10 1
11 6 7 1
12 6 9 1
13 7 8 ar
14 7 11 ar
15 8 10 1
16 8 12 ar
17 10 15 2
18 11 13 ar
19 12 14 ar
20 13 14 ar
21 15 16 1
22 16 17 ar
23 16 18 ar
24 17 19 ar
25 18 23 ar
26 19 22 ar
27 20 24 1
28 21 25 1
29 22 23 ar
30 26 28 1
31 27 29 1
32 5 30 1
33 6 31 1
34 6 32 1
35 9 33 1
36 9 34 1
37 11 35 1
38 12 36 1
39 15 37 1
40 17 38 1
41 18 39 1
42 20 40 1
43 20 41 1
44 21 42 1
45 21 43 1
46 23 44 1
47 24 45 1
48 24 46 1
49 24 47 1
50 25 48 1
51 25 49 1
52 25 50 1
53 26 51 1
54 26 52 1
55 27 53 1
56 27 54 1
57 28 55 1
58 28 56 1
59 28 57 1
60 29 58 1
61 29 59 1
62 29 60 1
@<TRIPOS>MOLECULE
FDBD01466
19 18 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.6647 1.2167 -0.0588 O.co2 1 UNK -0.5444
2 O1 2.2620 -0.9886 -0.0737 O.co2 1 UNK -0.5444
3 N -1.0834 -0.0428 -0.0052 N.4 1 UNK 0.2410
4 C 0.1619 -0.4053 0.7909 C.3 1 UNK 0.0097
5 C1 -1.0382 -0.7338 -1.3605 C.3 1 UNK -0.0414
6 C2 -2.3212 -0.4970 0.7548 C.3 1 UNK -0.0414
7 C3 -1.1363 1.4649 -0.2061 C.3 1 UNK -0.0414
8 C4 1.4905 -0.0141 0.1585 C.2 1 UNK 0.0864
9 H 0.1647 -1.4661 0.9308 H 1 UNK 0.0879
10 H1 0.0977 0.1538 1.7009 H 1 UNK 0.0879
11 H2 -1.0010 -1.7938 -1.2193 H 1 UNK 0.0778
12 H3 -0.1679 -0.4144 -1.8949 H 1 UNK 0.0778
13 H4 -1.9139 -0.4790 -1.9201 H 1 UNK 0.0778
14 H5 -2.2840 -1.5570 0.8961 H 1 UNK 0.0778
15 H6 -3.1968 -0.2423 0.1951 H 1 UNK 0.0778
16 H7 -2.3530 -0.0111 1.7076 H 1 UNK 0.0778
17 H8 -0.2660 1.7843 -0.7404 H 1 UNK 0.0778
18 H9 -1.1681 1.9508 0.7467 H 1 UNK 0.0778
19 H10 -2.0119 1.7196 -0.7658 H 1 UNK 0.0778
@<TRIPOS>BOND
1 1 8 ar
2 2 8 ar
3 3 4 1
4 3 5 1
5 3 6 1
6 3 7 1
7 4 8 1
8 4 9 1
9 4 10 1
10 5 11 1
11 5 12 1
12 5 13 1
13 6 14 1
14 6 15 1
15 6 16 1
16 7 17 1
17 7 18 1
18 7 19 1
@<TRIPOS>MOLECULE
FDBD01468
31 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -2.8622 0.2422 -0.8270 N.pl3 1 UNK -0.2332
2 N1 -1.5350 0.5008 1.0036 N.2 1 UNK -0.0834
3 C -0.4786 -0.4780 -0.9904 C.3 1 UNK 0.0869
4 C1 -0.5201 -2.0074 -0.8843 C.3 1 UNK -0.0349
5 C2 0.0800 -2.4999 0.4289 C.3 1 UNK -0.0480
6 C3 0.8230 0.1293 -0.5163 C.ar 1 UNK -0.0296
7 C4 1.5384 -2.0696 0.5479 C.3 1 UNK -0.0274
8 C5 1.7546 -0.6108 0.2357 C.ar 1 UNK -0.0434
9 C6 -1.6394 0.1116 -0.2417 C.2 1 UNK 0.2885
10 C7 1.1010 1.4740 -0.8171 C.ar 1 UNK -0.0575
11 C8 -3.7980 0.7903 0.1075 C.3 1 UNK 0.1194
12 C9 -2.9023 1.0073 1.3365 C.3 1 UNK 0.1671
13 C10 2.9469 0.0010 0.6540 C.ar 1 UNK -0.0583
14 C11 2.2843 2.0729 -0.3862 C.ar 1 UNK -0.0615
15 C12 3.2074 1.3362 0.3489 C.ar 1 UNK -0.0615
16 H -3.0719 -0.0043 -1.7568 H 1 UNK 0.2912
17 H1 -0.5501 -0.2382 -2.0307 H 1 UNK 0.0472
18 H2 0.0349 -2.4263 -1.6975 H 1 UNK 0.0277
19 H3 -1.5441 -2.3158 -0.9188 H 1 UNK 0.0277
20 H4 0.0247 -3.5680 0.4620 H 1 UNK 0.0269
21 H5 -0.4722 -2.0752 1.2411 H 1 UNK 0.0269
22 H6 2.1218 -2.6532 -0.1332 H 1 UNK 0.0313
23 H7 1.8335 -2.2243 1.5647 H 1 UNK 0.0313
24 H8 0.4208 2.0249 -1.3637 H 1 UNK 0.0621
25 H9 -4.5909 0.1030 0.3169 H 1 UNK 0.0765
26 H10 -4.2938 1.6743 -0.2355 H 1 UNK 0.0765
27 H11 -2.8562 2.0497 1.5733 H 1 UNK 0.0829
28 H12 -3.2975 0.4852 2.1828 H 1 UNK 0.0829
29 H13 3.6381 -0.5435 1.1932 H 1 UNK 0.0620
30 H14 2.4750 3.0616 -0.6124 H 1 UNK 0.0618
31 H15 4.0840 1.7775 0.6680 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 1
2 1 11 1
3 2 9 2
4 2 12 1
5 3 4 1
6 3 6 1
7 3 9 1
8 4 5 1
9 5 7 1
10 6 8 ar
11 6 10 ar
12 7 8 1
13 8 13 ar
14 10 14 ar
15 11 12 1
16 13 15 ar
17 14 15 ar
18 1 16 1
19 3 17 1
20 4 18 1
21 4 19 1
22 5 20 1
23 5 21 1
24 7 22 1
25 7 23 1
26 10 24 1
27 11 25 1
28 11 26 1
29 12 27 1
30 12 28 1
31 13 29 1
32 14 30 1
33 15 31 1
@<TRIPOS>MOLECULE
FDBD01469
46 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.2295 1.8915 0.3319 O.2 1 UNK -0.2893
2 N -3.4339 2.4256 0.3476 N.4 1 UNK 0.2335
3 N1 1.9094 0.3763 0.3077 N.4 1 UNK -0.1717
4 N2 1.4150 1.2950 -1.6437 N.4 1 UNK -0.3020
5 C -1.3623 0.6452 -0.5859 C.2 1 UNK -0.0439
6 C1 -1.2703 2.1261 -0.8341 C.3 1 UNK 0.0100
7 C2 -2.7647 0.1448 -0.3718 C.3 1 UNK 0.0100
8 C3 -0.2872 -0.1526 -0.5283 C.2 1 UNK 0.0722
9 C4 -2.0433 2.8984 0.2409 C.3 1 UNK -0.0284
10 C5 -3.4803 0.9929 0.6859 C.3 1 UNK -0.0284
11 C6 -0.4590 -1.6149 -0.2777 C.3 1 UNK -0.0066
12 C7 0.9682 0.5026 -0.6854 C.3 1 UNK 0.2915
13 C8 1.7373 -0.3695 1.5360 C.3 1 UNK 0.1572
14 C9 1.6300 -1.8658 1.2767 C.3 1 UNK 0.0328
15 C10 0.4042 -2.3790 0.5425 C.3 1 UNK -0.0334
16 C11 -4.1652 3.2096 1.3427 C.3 1 UNK -0.0431
17 C12 3.0132 1.0936 -0.0523 C.3 1 UNK 0.2650
18 C13 -1.5095 -2.2858 -0.9465 C.3 1 UNK -0.0535
19 C14 0.1683 -3.7671 0.6735 C.3 1 UNK -0.0578
20 C15 2.6836 1.6533 -1.2630 C.3 1 UNK 0.0820
21 C16 -1.7272 -3.6554 -0.7929 C.3 1 UNK -0.0612
22 C17 -0.8885 -4.3974 0.0220 C.3 1 UNK -0.0615
23 C18 4.2325 1.2326 0.6741 C.2 1 UNK 0.2153
24 H -3.8814 2.5511 -0.5603 H 1 UNK 0.2031
25 H1 0.9378 1.5705 -2.4596 H 1 UNK 0.1711
26 H2 -1.6853 2.3488 -1.7949 H 1 UNK 0.0362
27 H3 -0.2420 2.4200 -0.8000 H 1 UNK 0.0362
28 H4 -2.7294 -0.8727 -0.0427 H 1 UNK 0.0362
29 H5 -3.3024 0.2150 -1.2942 H 1 UNK 0.0362
30 H6 -1.5565 2.7635 1.1841 H 1 UNK 0.0817
31 H7 -2.0596 3.9324 -0.0338 H 1 UNK 0.0817
32 H8 -4.5025 0.6827 0.7476 H 1 UNK 0.0817
33 H9 -2.9835 0.8520 1.6230 H 1 UNK 0.0817
34 H10 0.8435 -0.0368 2.0212 H 1 UNK 0.1035
35 H11 2.5950 -0.1988 2.1525 H 1 UNK 0.1035
36 H12 1.6590 -2.3557 2.2275 H 1 UNK 0.0375
37 H13 2.4444 -2.0803 0.6166 H 1 UNK 0.0375
38 H14 -3.7058 3.0870 2.3012 H 1 UNK 0.0777
39 H15 -5.1795 2.8720 1.3876 H 1 UNK 0.0777
40 H16 -4.1452 4.2433 1.0672 H 1 UNK 0.0777
41 H17 -2.1335 -1.7462 -1.5665 H 1 UNK 0.0624
42 H18 0.7971 -4.3287 1.2687 H 1 UNK 0.0620
43 H19 3.3081 2.2630 -1.8137 H 1 UNK 0.0877
44 H20 -2.5102 -4.1138 -1.2847 H 1 UNK 0.0618
45 H21 -1.0457 -5.4099 0.1454 H 1 UNK 0.0618
46 H22 4.2934 0.7352 1.5763 H 1 UNK 0.1145
@<TRIPOS>BOND
1 1 23 2
2 2 9 1
3 2 10 1
4 2 16 1
5 3 12 1
6 3 13 1
7 3 17 1
8 4 12 1
9 4 20 1
10 5 6 1
11 5 7 1
12 5 8 2
13 6 9 1
14 7 10 1
15 8 11 1
16 8 12 1
17 11 15 1
18 11 18 1
19 13 14 1
20 14 15 1
21 15 19 1
22 17 20 1
23 17 23 1
24 18 21 1
25 19 22 1
26 21 22 1
27 2 24 1
28 4 25 1
29 6 26 1
30 6 27 1
31 7 28 1
32 7 29 1
33 9 30 1
34 9 31 1
35 10 32 1
36 10 33 1
37 13 34 1
38 13 35 1
39 14 36 1
40 14 37 1
41 16 38 1
42 16 39 1
43 16 40 1
44 18 41 1
45 19 42 1
46 20 43 1
47 21 44 1
48 22 45 1
49 23 46 1
@<TRIPOS>MOLECULE
FDBD01470
11 10 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 2.0196 1.9568 -0.0659 C.2 1 UNK 0.3836
2 O 2.4643 1.7467 -1.2266 O.co2 1 UNK -0.2435
3 O1 2.6826 2.5126 0.8498 O.co2 1 UNK -0.2435
4 C1 0.6150 1.5277 0.2482 C.3 1 UNK 0.1530
5 H 0.3500 1.8920 1.2188 H 1 UNK 0.0709
6 O2 -0.2884 2.0695 -0.7193 O.3 1 UNK -0.3807
7 H1 -0.0522 1.7420 -1.6013 H 1 UNK 0.2105
8 C2 0.5212 -0.0097 0.2431 C.3 1 UNK -0.0283
9 H2 -0.4777 -0.3069 0.4854 H 1 UNK 0.0260
10 H3 0.7778 -0.3795 -0.7276 H 1 UNK 0.0260
11 H4 1.1984 -0.4107 0.9680 H 1 UNK 0.0260
@<TRIPOS>BOND
1 4 1 1
2 4 8 1
3 1 3 ar
4 1 2 ar
5 4 6 1
6 8 11 1
7 8 10 1
8 8 9 1
9 4 5 1
10 6 7 1
@<TRIPOS>MOLECULE
FDBD01471
44 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -3.1372 -3.5456 0.8020 Cl 1 UNK -0.1238
2 Cl1 -5.3143 1.5757 -1.3712 Cl 1 UNK -0.1238
3 O 4.9777 -2.9319 -0.8017 O.co2 1 UNK -0.5498
4 O1 6.0272 -1.4857 0.5986 O.co2 1 UNK -0.5498
5 N 1.3636 1.7918 0.7557 N.4 1 UNK -0.1811
6 N1 -3.5078 -0.6136 -0.1288 N.3 1 UNK -0.3276
7 N2 1.1622 0.6500 -1.1404 N.4 1 UNK -0.3004
8 C 0.0857 1.2944 0.7619 C.3 1 UNK 0.2326
9 C1 1.9662 1.3798 -0.4001 C.3 1 UNK 0.2588
10 C2 -0.0156 0.5857 -0.4319 C.3 1 UNK 0.1176
11 C3 3.3602 1.7398 -0.7319 C.3 1 UNK 0.0506
12 C4 -2.2849 0.0308 0.1649 C.3 1 UNK 0.0321
13 C5 -1.2229 -0.0621 -0.7434 C.3 1 UNK -0.0107
14 C6 4.3793 0.7050 -0.2038 C.3 1 UNK -0.0368
15 C7 -0.9585 1.4005 1.6813 C.3 1 UNK 0.0136
16 C8 -2.1529 0.7497 1.3551 C.3 1 UNK -0.0343
17 C9 -4.3521 -1.1024 0.9412 C.3 1 UNK 0.0257
18 C10 -3.9356 -0.7794 -1.5023 C.3 1 UNK 0.0257
19 C11 1.9626 2.6058 1.7892 C.3 1 UNK 0.1427
20 C12 4.1612 -0.7032 -0.7584 C.3 1 UNK -0.0127
21 C13 -3.6228 -2.1391 1.7813 C.3 1 UNK 0.0383
22 C14 -4.0954 0.5673 -2.1902 C.3 1 UNK 0.0383
23 C15 5.1539 -1.7131 -0.2270 C.2 1 UNK 0.0418
24 H 1.3597 0.2385 -2.0127 H 1 UNK 0.1713
25 H1 3.5815 2.6922 -0.2974 H 1 UNK 0.0389
26 H2 3.4449 1.7652 -1.7982 H 1 UNK 0.0389
27 H3 -1.3248 -0.5943 -1.6217 H 1 UNK 0.0659
28 H4 4.3000 0.6652 0.8625 H 1 UNK 0.0274
29 H5 5.3482 1.0241 -0.5268 H 1 UNK 0.0274
30 H6 -0.8547 1.9331 2.5591 H 1 UNK 0.0685
31 H7 -2.9518 0.8017 2.0063 H 1 UNK 0.0638
32 H8 -5.2287 -1.5479 0.5194 H 1 UNK 0.0475
33 H9 -4.6159 -0.2782 1.5706 H 1 UNK 0.0475
34 H10 -4.8741 -1.2932 -1.5168 H 1 UNK 0.0475
35 H11 -3.1914 -1.3429 -2.0253 H 1 UNK 0.0475
36 H12 1.2521 2.7669 2.5729 H 1 UNK 0.0994
37 H13 2.2571 3.5476 1.3756 H 1 UNK 0.0994
38 H14 2.8219 2.1054 2.1842 H 1 UNK 0.0994
39 H15 4.2506 -0.6667 -1.8240 H 1 UNK 0.0325
40 H16 3.1877 -1.0202 -0.4475 H 1 UNK 0.0325
41 H17 -2.7482 -1.6912 2.2047 H 1 UNK 0.0445
42 H18 -4.2865 -2.4770 2.5495 H 1 UNK 0.0445
43 H19 -3.1554 1.0783 -2.1774 H 1 UNK 0.0445
44 H20 -4.4209 0.3954 -3.1949 H 1 UNK 0.0445
@<TRIPOS>BOND
1 1 21 1
2 2 22 1
3 3 23 ar
4 4 23 ar
5 5 8 1
6 5 9 1
7 5 19 1
8 6 12 1
9 6 17 1
10 6 18 1
11 7 9 1
12 7 10 1
13 8 10 1
14 8 15 1
15 9 11 1
16 10 13 1
17 11 14 1
18 12 13 1
19 12 16 1
20 14 20 1
21 15 16 1
22 17 21 1
23 18 22 1
24 20 23 1
25 7 24 1
26 11 25 1
27 11 26 1
28 13 27 1
29 14 28 1
30 14 29 1
31 15 30 1
32 16 31 1
33 17 32 1
34 17 33 1
35 18 34 1
36 18 35 1
37 19 36 1
38 19 37 1
39 19 38 1
40 20 39 1
41 20 40 1
42 21 41 1
43 21 42 1
44 22 43 1
45 22 44 1
@<TRIPOS>MOLECULE
FDBD01472
16 16 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.7427 0.0002 -0.7083 O.3 1 UNK -0.3904
2 C 0.5758 -0.0002 0.2720 C.ar 1 UNK -0.0222
3 C1 2.0447 -0.0001 0.5309 C.3 1 UNK 0.0692
4 C2 -0.1110 1.2079 0.1508 C.ar 1 UNK -0.0564
5 C3 -0.1111 -1.2082 0.1507 C.ar 1 UNK -0.0564
6 C4 -1.4847 1.2081 -0.0915 C.ar 1 UNK -0.0614
7 C5 -1.4848 -1.2079 -0.0917 C.ar 1 UNK -0.0614
8 C6 -2.1715 0.0002 -0.2128 C.ar 1 UNK -0.0617
9 H 3.6982 0.0003 -0.5412 H 1 UNK 0.2098
10 H1 2.3087 0.8735 1.0895 H 1 UNK 0.0607
11 H2 2.3092 -0.8733 1.0899 H 1 UNK 0.0607
12 H3 0.3972 2.1016 0.2404 H 1 UNK 0.0621
13 H4 0.3969 -2.1020 0.2403 H 1 UNK 0.0621
14 H5 -1.9928 2.1019 -0.1810 H 1 UNK 0.0618
15 H6 -1.9931 -2.1016 -0.1814 H 1 UNK 0.0618
16 H7 -3.1878 0.0003 -0.3922 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 1
2 2 3 1
3 2 4 ar
4 2 5 ar
5 4 6 ar
6 5 7 ar
7 6 8 ar
8 7 8 ar
9 1 9 1
10 3 10 1
11 3 11 1
12 4 12 1
13 5 13 1
14 6 14 1
15 7 15 1
16 8 16 1
@<TRIPOS>MOLECULE
FDBD01473
58 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 1.1220 1.9818 0.5825 Cl 1 UNK -0.1099
2 F 1.7753 -2.8904 -0.3459 F 1 UNK -0.2395
3 O -3.2462 -2.5873 -0.4446 O.2 1 UNK -0.2960
4 O1 -5.6035 -1.7261 0.2986 O.co2 1 UNK -0.5489
5 O2 -6.0287 0.3885 -0.4618 O.co2 1 UNK -0.5489
6 N -1.9645 1.2037 0.3344 N.4 1 UNK 0.2420
7 N1 2.7064 -0.3852 0.1730 N.4 1 UNK 0.2446
8 N2 4.9965 1.3097 -2.2576 N.4 1 UNK 0.2245
9 C -1.7017 2.6343 0.6205 C.3 1 UNK -0.0201
10 C1 -2.7013 3.6797 0.2584 C.3 1 UNK -0.0046
11 C2 -1.4009 3.5886 -0.4848 C.3 1 UNK -0.0046
12 C3 -0.9874 0.1815 0.1661 C.3 1 UNK 0.0112
13 C4 4.6231 0.8178 -0.9230 C.3 1 UNK 0.0165
14 C5 3.3608 -0.0435 -1.0975 C.3 1 UNK 0.0124
15 C6 -3.3056 0.8890 0.2309 C.3 1 UNK -0.0163
16 C7 3.4596 -1.1181 1.1940 C.3 1 UNK -0.0313
17 C8 5.8006 0.0187 -0.3491 C.3 1 UNK -0.0046
18 C9 1.3209 -0.5999 0.0867 C.3 1 UNK 0.0330
19 C10 4.4674 -0.1991 1.8759 C.3 1 UNK -0.0123
20 C11 5.8163 -0.1045 1.1732 C.3 1 UNK -0.0430
21 C12 -1.4030 -1.1403 -0.1043 C.3 1 UNK 0.0655
22 C13 0.3918 0.4301 0.2578 C.3 1 UNK 0.1221
23 C14 -3.8051 -0.3272 -0.0216 C.3 1 UNK 0.0970
24 C15 -2.8530 -1.4512 -0.2107 C.2 1 UNK 0.1554
25 C16 0.8904 -1.8967 -0.1790 C.3 1 UNK 0.1456
26 C17 -0.4712 -2.1715 -0.2755 C.3 1 UNK -0.0016
27 C18 -5.2591 -0.4822 -0.0965 C.2 1 UNK 0.0571
28 H -0.9608 1.0221 0.3354 H 1 UNK 0.2040
29 H1 2.7637 0.5089 0.6605 H 1 UNK 0.2040
30 H2 4.2221 1.8436 -2.6521 H 1 UNK 0.1999
31 H3 5.2078 0.5179 -2.8649 H 1 UNK 0.1999
32 H4 5.8186 1.9087 -2.1815 H 1 UNK 0.1999
33 H5 -1.2061 2.3457 1.5238 H 1 UNK 0.0851
34 H6 -2.8829 4.4996 0.9215 H 1 UNK 0.0322
35 H7 -3.7347 3.6764 -0.0192 H 1 UNK 0.0322
36 H8 -1.3862 3.2465 -1.4985 H 1 UNK 0.0322
37 H9 -0.6038 4.2681 -0.7034 H 1 UNK 0.0322
38 H10 -1.0257 1.2312 0.3701 H 1 UNK 0.0875
39 H11 4.4101 1.6101 -0.2361 H 1 UNK 0.0903
40 H12 2.6634 0.4960 -1.7037 H 1 UNK 0.0871
41 H13 3.6663 -0.9626 -1.5523 H 1 UNK 0.0871
42 H14 -3.6831 1.5164 -0.5493 H 1 UNK 0.0825
43 H15 -3.6025 1.0032 1.2525 H 1 UNK 0.0825
44 H16 3.9803 -1.9307 0.7320 H 1 UNK 0.0814
45 H17 2.7761 -1.4886 1.9292 H 1 UNK 0.0814
46 H18 6.7072 0.4993 -0.6526 H 1 UNK 0.0322
47 H19 5.6997 -0.9766 -0.7286 H 1 UNK 0.0322
48 H20 1.0227 0.4135 0.2568 H 1 UNK 0.0896
49 H21 4.6329 -0.5632 2.8684 H 1 UNK 0.0317
50 H22 4.0447 0.7836 1.8545 H 1 UNK 0.0317
51 H23 6.3222 0.7549 1.5609 H 1 UNK 0.0269
52 H24 6.2973 -1.0397 1.3703 H 1 UNK 0.0269
53 H25 -0.4910 -0.5971 0.0304 H 1 UNK 0.0435
54 H26 -0.6469 0.6864 0.2751 H 1 UNK 0.0580
55 H27 -4.2449 -1.2796 -0.2323 H 1 UNK 0.0491
56 H28 1.7102 -1.2646 0.0915 H 1 UNK 0.0709
57 H29 -0.6365 -2.5798 -1.2506 H 1 UNK 0.0304
58 H30 -0.6547 -2.8131 0.5609 H 1 UNK 0.0304
@<TRIPOS>BOND
1 1 22 1
2 2 25 1
3 3 24 2
4 4 27 ar
5 5 27 ar
6 6 9 1
7 6 12 1
8 6 15 1
9 7 14 1
10 7 16 1
11 7 18 1
12 8 13 1
13 9 10 1
14 9 11 1
15 10 11 1
16 12 21 1
17 12 22 1
18 13 14 1
19 13 17 1
20 15 23 1
21 16 19 1
22 17 20 1
23 18 22 1
24 18 25 1
25 19 20 1
26 21 24 1
27 21 26 1
28 23 24 1
29 23 27 1
30 25 26 1
31 6 28 1
32 7 29 1
33 8 30 1
34 8 31 1
35 8 32 1
36 9 33 1
37 10 34 1
38 10 35 1
39 11 36 1
40 11 37 1
41 12 38 1
42 13 39 1
43 14 40 1
44 14 41 1
45 15 42 1
46 15 43 1
47 16 44 1
48 16 45 1
49 17 46 1
50 17 47 1
51 18 48 1
52 19 49 1
53 19 50 1
54 20 51 1
55 20 52 1
56 21 53 1
57 22 54 1
58 23 55 1
59 25 56 1
60 26 57 1
61 26 58 1
@<TRIPOS>MOLECULE
FDBD01474
117 122 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 1.3774 2.3635 1.2798 C.2 1 UNK -0.0231
2 C1 0.0716 2.4512 1.5586 C.2 1 UNK -0.0299
3 C2 -0.7580 1.1653 1.6819 C.3 1 UNK 0.1271
4 C3 -0.1425 -0.1277 1.0162 C.3 1 UNK 0.0215
5 C4 1.3387 -0.3327 1.4347 C.3 1 UNK 0.1156
6 C5 1.8646 1.0186 1.1864 C.3 1 UNK 0.0217
7 C6 2.5314 3.3105 0.9500 C.3 1 UNK 0.1387
8 C7 4.2959 1.3429 -0.0686 C.3 1 UNK 0.0653
9 C8 3.4640 2.7011 -0.1550 C.2 1 UNK 0.1747
10 C9 -0.6380 3.7636 1.7302 C.3 1 UNK -0.0400
11 C10 5.2885 1.5261 -1.2724 C.3 1 UNK 0.0734
12 C11 3.7233 -0.2038 -0.1988 C.3 1 UNK 0.0580
13 C12 4.8757 -1.2637 -0.2451 C.3 1 UNK 0.1696
14 C13 6.2209 -0.8804 -0.8989 C.3 1 UNK 0.1035
15 C14 6.5103 0.5916 -1.2093 C.3 1 UNK 0.0046
16 C15 2.5141 -1.0136 0.5895 C.3 1 UNK 0.1404
17 C16 1.5931 1.1585 -0.3630 C.3 1 UNK -0.0532
18 C17 3.0641 1.0538 2.1698 C.3 1 UNK -0.0532
19 O 3.4904 3.3623 -1.1825 O.2 1 UNK -0.2936
20 O1 3.2733 3.6458 2.1347 O.3 1 UNK -0.3679
21 C18 4.3273 4.5728 1.8426 C.3 1 UNK 0.0378
22 C19 5.2980 1.5012 1.1037 C.3 1 UNK -0.0498
23 O2 5.8747 2.8456 -1.2492 O.3 1 UNK -0.3787
24 C20 6.7082 3.0871 -2.3924 C.3 1 UNK 0.0368
25 O3 6.7976 -1.1250 0.3895 O.3 1 UNK -0.3684
26 C21 5.5909 -1.3919 1.1154 C.3 1 UNK 0.0909
27 O4 4.3178 -2.4980 -0.7704 O.3 1 UNK -0.4528
28 C22 5.0317 -3.6374 -0.7173 C.2 1 UNK 0.3046
29 O5 4.5510 -4.6511 -1.1959 O.2 1 UNK -0.2511
30 C23 6.3937 -3.7140 -0.0852 C.3 1 UNK 0.0333
31 O6 1.8663 -1.8578 -0.3933 O.3 1 UNK -0.4545
32 C24 0.3760 -3.4031 -2.2623 C.ar 1 UNK -0.0478
33 C25 -0.3889 -4.1378 -3.1720 C.ar 1 UNK -0.0610
34 C26 -1.3043 -5.0864 -2.7092 C.ar 1 UNK -0.0617
35 C27 -1.4466 -5.3069 -1.3369 C.ar 1 UNK -0.0610
36 C28 -0.6785 -4.5741 -0.4283 C.ar 1 UNK -0.0478
37 C29 0.2264 -3.6136 -0.8888 C.ar 1 UNK 0.0590
38 C30 1.0385 -2.7989 0.0907 C.2 1 UNK 0.3395
39 O7 0.9112 -3.0229 1.2847 O.2 1 UNK -0.2449
40 O8 1.3373 -0.7139 2.8198 O.3 1 UNK -0.3839
41 C31 -6.6509 -0.4898 -3.4802 C.ar 1 UNK -0.0614
42 C32 -7.9350 -0.2569 -2.9805 C.ar 1 UNK -0.0617
43 C33 -8.1452 -0.1812 -1.6011 C.ar 1 UNK -0.0614
44 C34 -7.0714 -0.3377 -0.7213 C.ar 1 UNK -0.0567
45 C35 -5.7872 -0.5701 -1.2215 C.ar 1 UNK -0.0241
46 C36 -5.5770 -0.6466 -2.6005 C.ar 1 UNK -0.0567
47 C37 -4.6075 -0.7457 -0.2699 C.3 1 UNK 0.0878
48 C38 -4.1795 0.6000 0.3556 C.3 1 UNK 0.1741
49 C39 -2.9072 0.4139 1.1386 C.2 1 UNK 0.3388
50 O9 -2.0229 1.4198 1.0387 O.3 1 UNK -0.4550
51 O10 -2.7189 -0.5942 1.8029 O.2 1 UNK -0.2478
52 O11 -5.2032 1.0744 1.2346 O.3 1 UNK -0.3786
53 N -4.9428 -1.7205 0.7519 N.am 1 UNK -0.2712
54 C40 -4.7233 -3.0241 0.4981 C.2 1 UNK 0.4013
55 O12 -5.1056 -3.7830 1.5346 O.3 1 UNK -0.4447
56 C41 -4.9081 -5.1967 1.3418 C.3 1 UNK 0.1068
57 C42 -5.7253 -5.7247 0.1448 C.3 1 UNK -0.0253
58 C43 -5.4035 -5.9159 2.6099 C.3 1 UNK -0.0253
59 C44 -3.4160 -5.5381 1.1541 C.3 1 UNK -0.0253
60 O13 -4.2410 -3.4566 -0.5379 O.2 1 UNK -0.2264
61 H -0.8162 0.9497 2.7283 H 1 UNK 0.0783
62 H1 -0.1926 -0.0284 -0.0480 H 1 UNK 0.0334
63 H2 -0.7052 -0.9758 1.3464 H 1 UNK 0.0334
64 H3 2.1160 4.2153 0.5579 H 1 UNK 0.0723
65 H4 0.0622 4.5649 1.6184 H 1 UNK 0.0276
66 H5 -1.0769 3.8069 2.7051 H 1 UNK 0.0276
67 H6 -1.4048 3.8540 0.9894 H 1 UNK 0.0276
68 H7 4.6918 1.3263 -2.1378 H 1 UNK 0.0606
69 H8 3.1648 0.1636 -1.0343 H 1 UNK 0.0388
70 H9 6.4556 -1.3350 -1.8387 H 1 UNK 0.0638
71 H10 7.1661 0.9626 -0.4496 H 1 UNK 0.0317
72 H11 6.9280 0.5997 -2.1944 H 1 UNK 0.0317
73 H12 3.0887 -1.4364 1.3870 H 1 UNK 0.0768
74 H13 0.5453 1.0531 -0.5524 H 1 UNK 0.0239
75 H14 2.1291 0.3965 -0.8893 H 1 UNK 0.0239
76 H15 1.9210 2.1207 -0.6971 H 1 UNK 0.0239
77 H16 2.7114 0.9000 3.1682 H 1 UNK 0.0239
78 H17 3.5500 2.0050 2.1058 H 1 UNK 0.0239
79 H18 3.7581 0.2808 1.9136 H 1 UNK 0.0239
80 H19 4.8598 4.8023 2.7419 H 1 UNK 0.0524
81 H20 3.9103 5.4704 1.4360 H 1 UNK 0.0524
82 H21 4.9984 4.1375 1.1319 H 1 UNK 0.0524
83 H22 5.6390 2.5145 1.1471 H 1 UNK 0.0240
84 H23 6.1330 0.8502 0.9495 H 1 UNK 0.0240
85 H24 4.8136 1.2482 2.0236 H 1 UNK 0.0240
86 H25 7.1192 4.0732 -2.3322 H 1 UNK 0.0524
87 H26 6.1244 2.9978 -3.2847 H 1 UNK 0.0524
88 H27 7.5024 2.3703 -2.4126 H 1 UNK 0.0524
89 H28 5.5383 -2.3617 1.5643 H 1 UNK 0.0601
90 H29 5.2988 -0.8264 1.9755 H 1 UNK 0.0601
91 H30 6.6703 -2.7486 0.2840 H 1 UNK 0.0342
92 H31 7.1078 -4.0350 -0.8145 H 1 UNK 0.0342
93 H32 6.3722 -4.4129 0.7247 H 1 UNK 0.0342
94 H33 1.0528 -2.7036 -2.6053 H 1 UNK 0.0626
95 H34 -0.2777 -3.9797 -4.1857 H 1 UNK 0.0618
96 H35 -1.8749 -5.6238 -3.3805 H 1 UNK 0.0618
97 H36 -2.1189 -6.0109 -0.9943 H 1 UNK 0.0618
98 H37 -0.7796 -4.7424 0.5848 H 1 UNK 0.0626
99 H38 0.6053 -0.2706 3.2764 H 1 UNK 0.2104
100 H39 -6.4959 -0.5460 -4.4989 H 1 UNK 0.0618
101 H40 -8.7282 -0.1408 -3.6304 H 1 UNK 0.0618
102 H41 -9.0937 -0.0097 -1.2323 H 1 UNK 0.0618
103 H42 -7.2263 -0.2817 0.2975 H 1 UNK 0.0621
104 H43 -4.6287 -0.8189 -2.9693 H 1 UNK 0.0621
105 H44 -3.7702 -1.1082 -0.8288 H 1 UNK 0.0581
106 H45 -4.0209 1.3118 -0.4274 H 1 UNK 0.0733
107 H46 -5.3456 0.4280 1.9437 H 1 UNK 0.2106
108 H47 -5.3232 -1.4339 1.6135 H 1 UNK 0.1527
109 H48 -6.7584 -5.4833 0.2840 H 1 UNK 0.0268
110 H49 -5.6132 -6.7867 0.0771 H 1 UNK 0.0268
111 H50 -5.3712 -5.2704 -0.7570 H 1 UNK 0.0268
112 H51 -6.4391 -5.6951 2.7636 H 1 UNK 0.0268
113 H52 -4.8382 -5.5804 3.4541 H 1 UNK 0.0268
114 H53 -5.2775 -6.9720 2.4932 H 1 UNK 0.0268
115 H54 -3.0459 -5.0494 0.2771 H 1 UNK 0.0268
116 H55 -3.3031 -6.5967 1.0470 H 1 UNK 0.0268
117 H56 -2.8638 -5.2051 2.0079 H 1 UNK 0.0268
@<TRIPOS>BOND
1 2 1 2
2 1 6 1
3 2 10 1
4 3 2 1
5 3 4 1
6 50 3 1
7 4 5 1
8 5 6 1
9 5 16 1
10 5 40 1
11 6 17 1
12 6 18 1
13 1 7 1
14 7 9 1
15 7 20 1
16 9 8 1
17 8 11 1
18 8 22 1
19 9 19 2
20 11 15 1
21 11 23 1
22 12 8 1
23 12 13 1
24 13 14 1
25 13 26 1
26 13 27 1
27 14 15 1
28 14 25 1
29 16 12 1
30 16 31 1
31 20 21 1
32 23 24 1
33 26 25 1
34 27 28 1
35 28 29 2
36 28 30 1
37 32 33 ar
38 37 32 ar
39 33 34 ar
40 35 34 ar
41 36 35 ar
42 37 36 ar
43 38 37 1
44 31 38 1
45 38 39 2
46 41 42 ar
47 46 41 ar
48 43 42 ar
49 44 43 ar
50 45 44 ar
51 45 46 ar
52 47 45 1
53 48 47 1
54 47 53 1
55 49 48 1
56 48 52 1
57 49 50 1
58 49 51 2
59 53 54 am
60 54 55 1
61 54 60 2
62 55 56 1
63 56 57 1
64 56 58 1
65 56 59 1
66 3 61 1
67 4 62 1
68 4 63 1
69 7 64 1
70 10 65 1
71 10 66 1
72 10 67 1
73 11 68 1
74 12 69 1
75 14 70 1
76 15 71 1
77 15 72 1
78 16 73 1
79 17 74 1
80 17 75 1
81 17 76 1
82 18 77 1
83 18 78 1
84 18 79 1
85 21 80 1
86 21 81 1
87 21 82 1
88 22 83 1
89 22 84 1
90 22 85 1
91 24 86 1
92 24 87 1
93 24 88 1
94 26 89 1
95 26 90 1
96 30 91 1
97 30 92 1
98 30 93 1
99 32 94 1
100 33 95 1
101 34 96 1
102 35 97 1
103 36 98 1
104 40 99 1
105 41 100 1
106 42 101 1
107 43 102 1
108 44 103 1
109 46 104 1
110 47 105 1
111 48 106 1
112 52 107 1
113 53 108 1
114 57 109 1
115 57 110 1
116 57 111 1
117 58 112 1
118 58 113 1
119 58 114 1
120 59 115 1
121 59 116 1
122 59 117 1
@<TRIPOS>MOLECULE
FDBD01475
49 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.0720 -1.1978 -1.6178 O.2 1 UNK -0.2758
2 O1 0.1878 2.8332 -1.6625 O.3 1 UNK -0.4914
3 O2 1.4469 3.4844 0.7288 O.3 1 UNK -0.5033
4 N -3.0435 -0.9878 0.6980 N.am 1 UNK -0.3112
5 C -0.1532 -2.7807 -0.2617 C.3 1 UNK -0.0492
6 C1 -1.3568 -3.4137 0.4471 C.3 1 UNK -0.0445
7 C2 1.1649 -2.9637 0.4986 C.3 1 UNK -0.0347
8 C3 -2.6677 -3.1597 -0.2969 C.3 1 UNK 0.0240
9 C4 4.3193 -0.8137 -0.3766 C.3 1 UNK -0.0286
10 C5 2.3448 -2.3597 -0.2073 C.2 1 UNK -0.0877
11 C6 -2.9468 -1.6829 -0.4955 C.2 1 UNK 0.2133
12 C7 3.1301 -1.4139 0.3296 C.2 1 UNK -0.0854
13 C8 -3.3105 0.4304 0.7665 C.3 1 UNK 0.0369
14 C9 -2.0471 1.2414 0.7528 C.ar 1 UNK -0.0266
15 C10 5.5978 -1.0917 0.4134 C.3 1 UNK -0.0592
16 C11 4.1182 0.6898 -0.5630 C.3 1 UNK -0.0592
17 C12 -1.5052 1.6682 -0.4595 C.ar 1 UNK -0.0116
18 C13 -1.4152 1.5683 1.9527 C.ar 1 UNK -0.0534
19 C14 -0.3315 2.4221 -0.4721 C.ar 1 UNK 0.1616
20 C15 -0.2414 2.3217 1.9401 C.ar 1 UNK -0.0162
21 C16 0.3004 2.7488 0.7277 C.ar 1 UNK 0.1585
22 C17 -0.5191 2.4571 -2.8426 C.3 1 UNK 0.0790
23 H 1.8176 3.7754 -0.0811 H 1 UNK 0.2923
24 H1 -2.9246 -1.4836 1.5402 H 1 UNK 0.1490
25 H2 -0.3378 -1.7327 -0.3735 H 1 UNK 0.0268
26 H3 -0.0457 -3.2747 -1.2047 H 1 UNK 0.0268
27 H4 -1.4336 -2.9997 1.4308 H 1 UNK 0.0270
28 H5 -1.1985 -4.4714 0.4795 H 1 UNK 0.0270
29 H6 1.3430 -4.0114 0.6229 H 1 UNK 0.0307
30 H7 1.0633 -2.4588 1.4365 H 1 UNK 0.0307
31 H8 -3.4703 -3.5877 0.2666 H 1 UNK 0.0358
32 H9 -2.5836 -3.6074 -1.2651 H 1 UNK 0.0358
33 H10 4.4131 -1.2653 -1.3421 H 1 UNK 0.0338
34 H11 2.5640 -2.6911 -1.1597 H 1 UNK 0.0569
35 H12 2.9077 -1.0781 1.2798 H 1 UNK 0.0572
36 H13 -3.8447 0.6382 1.6700 H 1 UNK 0.0512
37 H14 -3.8862 0.7005 -0.0941 H 1 UNK 0.0512
38 H15 5.5216 -0.6466 1.3834 H 1 UNK 0.0235
39 H16 6.4355 -0.6747 -0.1055 H 1 UNK 0.0235
40 H17 5.7314 -2.1484 0.5154 H 1 UNK 0.0235
41 H18 4.0224 1.1582 0.3942 H 1 UNK 0.0235
42 H19 3.2307 0.8627 -1.1351 H 1 UNK 0.0235
43 H20 4.9607 1.1011 -1.0786 H 1 UNK 0.0235
44 H21 -1.9726 1.4262 -1.3472 H 1 UNK 0.0658
45 H22 -1.8162 1.2527 2.8497 H 1 UNK 0.0622
46 H23 0.2263 2.5632 2.8278 H 1 UNK 0.0655
47 H24 -0.0090 2.8406 -3.7014 H 1 UNK 0.0660
48 H25 -1.5103 2.8585 -2.8078 H 1 UNK 0.0660
49 H26 -0.5684 1.3900 -2.9040 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 11 2
2 2 19 1
3 2 22 1
4 3 21 1
5 4 11 am
6 4 13 1
7 5 6 1
8 5 7 1
9 6 8 1
10 7 10 1
11 8 11 1
12 9 12 1
13 9 15 1
14 9 16 1
15 10 12 2
16 13 14 1
17 14 17 ar
18 14 18 ar
19 17 19 ar
20 18 20 ar
21 19 21 ar
22 20 21 ar
23 3 23 1
24 4 24 1
25 5 25 1
26 5 26 1
27 6 27 1
28 6 28 1
29 7 29 1
30 7 30 1
31 8 31 1
32 8 32 1
33 9 33 1
34 10 34 1
35 12 35 1
36 13 36 1
37 13 37 1
38 15 38 1
39 15 39 1
40 15 40 1
41 16 41 1
42 16 42 1
43 16 43 1
44 17 44 1
45 18 45 1
46 20 46 1
47 22 47 1
48 22 48 1
49 22 49 1
@<TRIPOS>MOLECULE
FDBD01476
21 20 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.2462 2.8626 0.8366 O.co2 1 UNK -0.5479
2 O1 -1.2009 2.2944 -1.1424 O.co2 1 UNK -0.5479
3 O2 3.7480 -0.6760 -1.1875 O.co2 1 UNK -0.5498
4 O3 3.3105 -1.0247 1.0112 O.co2 1 UNK -0.5498
5 O4 -2.4746 -1.6825 1.1811 O.2 1 UNK -0.2531
6 N -1.5169 -0.2677 -0.3978 N.am 1 UNK -0.2916
7 N1 -2.9318 -1.9599 -1.0514 N.am 1 UNK -0.3133
8 C -0.7625 0.5594 0.5096 C.3 1 UNK 0.0644
9 C1 0.6394 0.0048 0.7903 C.3 1 UNK -0.0241
10 C2 1.5741 -0.0935 -0.4221 C.3 1 UNK -0.0112
11 C3 -0.7626 1.9684 -0.0468 C.2 1 UNK 0.0620
12 C4 2.9399 -0.6577 -0.0952 C.2 1 UNK 0.0418
13 C5 -2.3164 -1.3278 0.0144 C.2 1 UNK 0.2975
14 H -1.4633 -0.0716 -1.3611 H 1 UNK 0.1509
15 H1 -3.5260 -2.7284 -0.8915 H 1 UNK 0.1465
16 H2 -2.7755 -1.6412 -1.9697 H 1 UNK 0.1465
17 H3 -1.2254 0.5659 1.4743 H 1 UNK 0.0560
18 H4 0.5279 -0.9777 1.1992 H 1 UNK 0.0290
19 H5 1.1003 0.7040 1.4563 H 1 UNK 0.0290
20 H6 1.7028 0.8875 -0.8294 H 1 UNK 0.0325
21 H7 1.1159 -0.7675 -1.1155 H 1 UNK 0.0325
@<TRIPOS>BOND
1 1 11 ar
2 2 11 ar
3 3 12 ar
4 4 12 ar
5 5 13 2
6 6 8 1
7 6 13 am
8 7 13 am
9 8 9 1
10 8 11 1
11 9 10 1
12 10 12 1
13 6 14 1
14 7 15 1
15 7 16 1
16 8 17 1
17 9 18 1
18 9 19 1
19 10 20 1
20 10 21 1
@<TRIPOS>MOLECULE
FDBD01477
67 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.2896 2.2896 1.1329 O.3 1 UNK -0.3915
2 O1 -5.8692 -0.9070 2.3628 O.3 1 UNK -0.3918
3 O2 7.4191 -1.2919 -0.5923 O.co2 1 UNK -0.5498
4 O3 6.4579 0.7449 -0.8820 O.co2 1 UNK -0.5498
5 C 0.1029 1.0201 0.1893 C.3 1 UNK -0.0299
6 C1 1.0947 -0.1011 -0.1877 C.3 1 UNK -0.0258
7 C2 -1.2183 0.9436 -0.5905 C.3 1 UNK -0.0083
8 C3 -1.8961 -0.4362 -0.2900 C.3 1 UNK -0.0299
9 C4 -3.2643 -0.5935 -1.0572 C.3 1 UNK -0.0258
10 C5 2.2896 0.3140 0.7057 C.3 1 UNK -0.0328
11 C6 -4.2036 0.6035 -0.6900 C.3 1 UNK -0.0307
12 C7 0.4464 -1.4389 0.1895 C.3 1 UNK -0.0468
13 C8 -0.9164 -1.6244 -0.5006 C.3 1 UNK -0.0489
14 C9 -2.1535 2.1264 -0.2755 C.3 1 UNK 0.0589
15 C10 0.9434 2.2901 0.0892 C.3 1 UNK -0.0491
16 C11 2.3454 1.8516 0.5504 C.3 1 UNK -0.0492
17 C12 -3.5316 1.9716 -0.9250 C.3 1 UNK -0.0232
18 C13 -3.9948 -1.9254 -0.7133 C.3 1 UNK -0.0448
19 C14 1.4967 -0.1180 -1.6835 C.3 1 UNK -0.0590
20 C15 3.6237 -0.3590 0.4169 C.3 1 UNK -0.0402
21 C16 -4.7745 0.5021 0.7403 C.3 1 UNK -0.0234
22 C17 -3.0453 -0.6179 -2.5939 C.3 1 UNK -0.0590
23 C18 -4.5198 -1.9962 0.7141 C.3 1 UNK -0.0263
24 C19 -5.4614 -0.8348 1.0006 C.3 1 UNK 0.0555
25 C20 4.7126 0.1934 1.3594 C.3 1 UNK -0.0451
26 C21 3.4804 -1.8802 0.5334 C.3 1 UNK -0.0621
27 C22 6.0756 -0.4801 1.1880 C.3 1 UNK -0.0130
28 C23 6.6501 -0.2459 -0.1911 C.2 1 UNK 0.0418
29 H -1.4115 2.3866 1.5335 H 1 UNK 0.2098
30 H1 -6.4705 -0.1718 2.5597 H 1 UNK 0.2098
31 H2 -0.3000 0.9524 1.1782 H 1 UNK 0.0310
32 H3 -1.0102 1.0168 -1.6375 H 1 UNK 0.0331
33 H4 -2.1455 -0.4575 0.7503 H 1 UNK 0.0310
34 H5 2.1261 -0.0152 1.7106 H 1 UNK 0.0309
35 H6 -5.0330 0.5330 -1.3623 H 1 UNK 0.0308
36 H7 0.3054 -1.4694 1.2497 H 1 UNK 0.0271
37 H8 1.0943 -2.2268 -0.1335 H 1 UNK 0.0271
38 H9 -0.7490 -1.7409 -1.5510 H 1 UNK 0.0268
39 H10 -1.3732 -2.4855 -0.0593 H 1 UNK 0.0268
40 H11 -1.7027 3.0021 -0.6936 H 1 UNK 0.0596
41 H12 0.5547 3.0540 0.7297 H 1 UNK 0.0268
42 H13 0.9468 2.7029 -0.8980 H 1 UNK 0.0268
43 H14 3.0779 2.1239 -0.1805 H 1 UNK 0.0268
44 H15 2.6185 2.3258 1.4698 H 1 UNK 0.0268
45 H16 -4.1737 2.7308 -0.5298 H 1 UNK 0.0293
46 H17 -3.3799 2.0569 -1.9808 H 1 UNK 0.0293
47 H18 -3.3078 -2.7327 -0.8590 H 1 UNK 0.0271
48 H19 -4.8463 -1.9856 -1.3584 H 1 UNK 0.0271
49 H20 1.9484 0.8169 -1.9420 H 1 UNK 0.0235
50 H21 0.6254 -0.2717 -2.2853 H 1 UNK 0.0235
51 H22 2.1940 -0.9109 -1.8565 H 1 UNK 0.0235
52 H23 3.9258 -0.1390 -0.5857 H 1 UNK 0.0301
53 H24 -5.4871 1.2876 0.8820 H 1 UNK 0.0293
54 H25 -3.9559 0.5861 1.4243 H 1 UNK 0.0293
55 H26 -2.5435 0.2773 -2.8969 H 1 UNK 0.0235
56 H27 -3.9922 -0.6807 -3.0882 H 1 UNK 0.0235
57 H28 -2.4492 -1.4670 -2.8558 H 1 UNK 0.0235
58 H29 -3.6947 -1.9551 1.3941 H 1 UNK 0.0290
59 H30 -5.0577 -2.9129 0.8372 H 1 UNK 0.0290
60 H31 -6.3098 -0.9029 0.3522 H 1 UNK 0.0593
61 H32 4.3896 0.0496 2.3693 H 1 UNK 0.0271
62 H33 4.8422 1.2270 1.1148 H 1 UNK 0.0271
63 H34 3.1782 -2.1349 1.5277 H 1 UNK 0.0233
64 H35 4.4196 -2.3446 0.3161 H 1 UNK 0.0233
65 H36 2.7434 -2.2233 -0.1623 H 1 UNK 0.0233
66 H37 5.9631 -1.5330 1.3418 H 1 UNK 0.0325
67 H38 6.7479 -0.0557 1.9041 H 1 UNK 0.0325
@<TRIPOS>BOND
1 1 14 1
2 2 24 1
3 3 28 ar
4 4 28 ar
5 5 6 1
6 5 7 1
7 5 15 1
8 6 10 1
9 6 12 1
10 6 19 1
11 7 8 1
12 7 14 1
13 8 9 1
14 8 13 1
15 9 11 1
16 9 18 1
17 9 22 1
18 10 16 1
19 10 20 1
20 11 17 1
21 11 21 1
22 12 13 1
23 14 17 1
24 15 16 1
25 18 23 1
26 20 25 1
27 20 26 1
28 21 24 1
29 23 24 1
30 25 27 1
31 27 28 1
32 1 29 1
33 2 30 1
34 5 31 1
35 7 32 1
36 8 33 1
37 10 34 1
38 11 35 1
39 12 36 1
40 12 37 1
41 13 38 1
42 13 39 1
43 14 40 1
44 15 41 1
45 15 42 1
46 16 43 1
47 16 44 1
48 17 45 1
49 17 46 1
50 18 47 1
51 18 48 1
52 19 49 1
53 19 50 1
54 19 51 1
55 20 52 1
56 21 53 1
57 21 54 1
58 22 55 1
59 22 56 1
60 22 57 1
61 23 58 1
62 23 59 1
63 24 60 1
64 25 61 1
65 25 62 1
66 26 63 1
67 26 64 1
68 26 65 1
69 27 66 1
70 27 67 1
@<TRIPOS>MOLECULE
FDBD01478
70 73 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -2.1150 -0.0603 -1.1740 F 1 UNK -0.2377
2 F1 -5.0462 -2.5340 0.8236 F 1 UNK -0.2407
3 O 2.1316 -1.0519 -0.6544 O.3 1 UNK -0.4496
4 O1 -1.2572 2.4475 1.2474 O.3 1 UNK -0.3886
5 O2 3.9336 -0.6813 2.0335 O.2 1 UNK -0.2895
6 O3 4.9154 1.3654 0.4690 O.3 1 UNK -0.4570
7 O4 3.9829 -2.3529 -0.2041 O.2 1 UNK -0.2508
8 O5 -6.7246 0.5253 -2.6228 O.2 1 UNK -0.2879
9 O6 4.5978 3.4248 -0.5287 O.2 1 UNK -0.2512
10 C 0.6431 -0.0204 1.0097 C.3 1 UNK 0.0205
11 C1 -0.4034 -1.1392 0.8147 C.3 1 UNK -0.0254
12 C2 -1.8437 -0.6792 1.0821 C.3 1 UNK 0.0030
13 C3 -2.2040 0.4866 0.0979 C.3 1 UNK 0.1528
14 C4 1.9386 -0.8339 0.7402 C.3 1 UNK 0.1796
15 C5 0.3190 1.0941 -0.0041 C.3 1 UNK -0.0141
16 C6 0.1622 -2.2987 1.6313 C.3 1 UNK -0.0452
17 C7 -1.1312 1.6175 0.1029 C.3 1 UNK 0.0910
18 C8 -3.7077 0.9462 0.2553 C.3 1 UNK 0.0469
19 C9 1.6890 -2.1885 1.4410 C.3 1 UNK -0.0048
20 C10 -2.8182 -1.8584 0.9228 C.3 1 UNK -0.0117
21 C11 0.6744 0.5477 2.4554 C.3 1 UNK -0.0551
22 C12 -4.2734 -1.4338 1.0607 C.3 1 UNK 0.1237
23 C13 -4.5870 -0.3050 0.1103 C.2 1 UNK -0.0198
24 C14 3.2026 -0.1649 1.1896 C.2 1 UNK 0.2142
25 C15 -4.0268 1.6024 1.6184 C.3 1 UNK -0.0492
26 C16 -4.0504 1.9859 -0.8016 C.2 1 UNK -0.0674
27 C17 -5.5499 -0.4315 -0.8165 C.2 1 UNK -0.0121
28 C18 3.5195 1.1694 0.5486 C.3 1 UNK 0.1542
29 C19 -5.0068 1.8625 -1.7267 C.2 1 UNK -0.0179
30 C20 3.2010 -1.8375 -0.9911 C.2 1 UNK 0.3080
31 C21 -5.8338 0.6443 -1.7884 C.2 1 UNK 0.1788
32 C22 3.2651 -1.9681 -2.4958 C.3 1 UNK 0.0447
33 C23 4.6992 -2.1250 -2.9954 C.3 1 UNK -0.0458
34 C24 5.3296 2.5448 -0.0960 C.2 1 UNK 0.3043
35 C25 5.5481 -0.9146 -2.6420 C.3 1 UNK -0.0648
36 C26 6.8266 2.6146 -0.1129 C.3 1 UNK 0.0332
37 H -2.1684 2.7740 1.3113 H 1 UNK 0.2099
38 H1 -0.5367 -1.4599 -0.1974 H 1 UNK 0.0311
39 H2 -1.9265 -0.3212 2.0870 H 1 UNK 0.0336
40 H3 0.4688 0.7090 -0.9911 H 1 UNK 0.0298
41 H4 0.9686 1.9165 0.2117 H 1 UNK 0.0298
42 H5 -0.1995 -3.2352 1.2611 H 1 UNK 0.0270
43 H6 -0.1262 -2.2532 2.6607 H 1 UNK 0.0270
44 H7 -1.3249 2.1930 -0.7781 H 1 UNK 0.0626
45 H8 2.1838 -2.2124 2.3894 H 1 UNK 0.0308
46 H9 2.0699 -3.0036 0.8618 H 1 UNK 0.0308
47 H10 -2.6006 -2.5876 1.6750 H 1 UNK 0.0300
48 H11 -2.6876 -2.2578 -0.0612 H 1 UNK 0.0300
49 H12 0.9006 -0.2400 3.1433 H 1 UNK 0.0237
50 H13 -0.2806 0.9669 2.6946 H 1 UNK 0.0237
51 H14 1.4247 1.3075 2.5239 H 1 UNK 0.0237
52 H15 -4.4737 -1.0636 2.0444 H 1 UNK 0.0699
53 H16 -3.8043 0.9138 2.4065 H 1 UNK 0.0242
54 H17 -5.0639 1.8630 1.6547 H 1 UNK 0.0242
55 H18 -3.4330 2.4845 1.7373 H 1 UNK 0.0242
56 H19 -3.4988 2.8581 -0.8042 H 1 UNK 0.0583
57 H20 -6.1050 -1.3008 -0.8509 H 1 UNK 0.0656
58 H21 3.1047 1.1928 -0.4374 H 1 UNK 0.0780
59 H22 3.0962 1.9483 1.1478 H 1 UNK 0.0780
60 H23 -5.1674 2.6256 -2.4026 H 1 UNK 0.0653
61 H24 2.8395 -1.0912 -2.9372 H 1 UNK 0.0377
62 H25 2.7199 -2.8454 -2.7750 H 1 UNK 0.0377
63 H26 4.6860 -2.2418 -4.0589 H 1 UNK 0.0268
64 H27 5.1270 -2.9844 -2.5229 H 1 UNK 0.0268
65 H28 5.1364 -0.0426 -3.1057 H 1 UNK 0.0230
66 H29 6.5480 -1.0660 -2.9915 H 1 UNK 0.0230
67 H30 5.5574 -0.7833 -1.5801 H 1 UNK 0.0230
68 H31 7.2301 1.7238 0.3213 H 1 UNK 0.0342
69 H32 7.1504 3.4645 0.4508 H 1 UNK 0.0342
70 H33 7.1680 2.7054 -1.1229 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 13 1
2 2 22 1
3 3 14 1
4 3 30 1
5 4 17 1
6 5 24 2
7 6 28 1
8 6 34 1
9 7 30 2
10 8 31 2
11 9 34 2
12 10 11 1
13 10 14 1
14 10 15 1
15 10 21 1
16 11 12 1
17 11 16 1
18 12 13 1
19 12 20 1
20 13 17 1
21 13 18 1
22 14 19 1
23 14 24 1
24 15 17 1
25 16 19 1
26 18 23 1
27 18 25 1
28 18 26 1
29 20 22 1
30 22 23 1
31 23 27 2
32 24 28 1
33 26 29 2
34 27 31 1
35 29 31 1
36 30 32 1
37 32 33 1
38 33 35 1
39 34 36 1
40 4 37 1
41 11 38 1
42 12 39 1
43 15 40 1
44 15 41 1
45 16 42 1
46 16 43 1
47 17 44 1
48 19 45 1
49 19 46 1
50 20 47 1
51 20 48 1
52 21 49 1
53 21 50 1
54 21 51 1
55 22 52 1
56 25 53 1
57 25 54 1
58 25 55 1
59 26 56 1
60 27 57 1
61 28 58 1
62 28 59 1
63 29 60 1
64 32 61 1
65 32 62 1
66 33 63 1
67 33 64 1
68 35 65 1
69 35 66 1
70 35 67 1
71 36 68 1
72 36 69 1
73 36 70 1
@<TRIPOS>MOLECULE
FDBD01479
14 13 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.0764 -1.7134 0.2234 S.3 1 UNK -0.1718
2 S1 -2.7538 0.0602 -0.2710 S.3 1 UNK -0.1771
3 O 2.4762 0.0941 -0.2929 O.3 1 UNK -0.3939
4 C 0.0526 0.0614 -0.2482 C.3 1 UNK 0.0341
5 C1 -1.1838 0.7690 0.3217 C.3 1 UNK 0.0044
6 C2 1.3323 0.7287 0.2670 C.3 1 UNK 0.0565
7 H -1.0551 -2.3177 -0.2284 H 1 UNK 0.1020
8 H1 -3.7948 0.7412 0.2787 H 1 UNK 0.1017
9 H2 3.2796 0.5240 0.0396 H 1 UNK 0.2094
10 H3 0.0059 0.1385 -1.3144 H 1 UNK 0.0440
11 H4 -1.1576 0.6927 1.3887 H 1 UNK 0.0385
12 H5 -1.1490 1.7858 -0.0097 H 1 UNK 0.0385
13 H6 1.3292 1.7618 -0.0117 H 1 UNK 0.0568
14 H7 1.3690 0.6382 1.3325 H 1 UNK 0.0568
@<TRIPOS>BOND
1 1 4 1
2 2 5 1
3 3 6 1
4 4 5 1
5 4 6 1
6 1 7 1
7 2 8 1
8 3 9 1
9 4 10 1
10 5 11 1
11 5 12 1
12 6 13 1
13 6 14 1
@<TRIPOS>MOLECULE
FDBD01481
227 232 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -19.4514 0.9127 -0.6726 C.ar 1 UNK -0.0612
2 C1 -20.3131 -0.0288 -0.1036 C.ar 1 UNK -0.0612
3 C2 -19.7986 -1.2111 0.4347 C.ar 1 UNK -0.0540
4 C3 -18.4227 -1.4498 0.4057 C.ar 1 UNK -0.0179
5 C4 -17.5589 -0.5038 -0.1583 C.ar 1 UNK -0.0176
6 C5 -18.0747 0.6753 -0.7017 C.ar 1 UNK -0.0540
7 C6 -17.9095 -2.6341 0.9397 C.ar 1 UNK -0.0538
8 C7 -16.5334 -2.8738 0.9113 C.ar 1 UNK -0.0579
9 C8 -15.6705 -1.9257 0.3564 C.ar 1 UNK -0.0445
10 C9 -16.1824 -0.7397 -0.1775 C.ar 1 UNK -0.0508
11 N -13.2186 -3.2418 -1.6717 N.am 1 UNK -0.3039
12 C10 -13.6182 -1.9757 -1.0846 C.3 1 UNK 0.1033
13 C11 -14.1706 -2.1935 0.3368 C.3 1 UNK -0.0006
14 C12 -14.1728 -4.1006 -2.0814 C.2 1 UNK 0.2105
15 N1 -11.4069 -1.4359 -0.2476 N.am 1 UNK -0.3022
16 C13 -12.4480 -1.0414 -1.0065 C.2 1 UNK 0.2343
17 O -8.9841 -2.4828 -0.1846 O.2 1 UNK -0.2738
18 C14 -8.9994 -1.2779 0.0128 C.2 1 UNK 0.2343
19 C15 -10.2964 -0.5203 -0.0478 C.3 1 UNK 0.1034
20 C16 -6.5839 -2.2155 1.5568 C.3 1 UNK 0.0008
21 C17 -6.6113 -1.2285 0.3703 C.3 1 UNK 0.1034
22 N2 -7.8965 -0.5557 0.2931 N.am 1 UNK -0.3022
23 N3 -4.2512 -0.7535 0.3653 N.am 1 UNK -0.3006
24 C18 -5.4886 -0.2345 0.4829 C.2 1 UNK 0.2343
25 O1 -1.9461 -1.9232 0.0437 O.2 1 UNK -0.2737
26 C19 -1.8515 -0.7177 0.2149 C.2 1 UNK 0.2362
27 C20 -3.0829 0.1011 0.4820 C.3 1 UNK 0.1226
28 C21 0.5382 -1.2649 -1.5634 C.3 1 UNK -0.0007
29 C22 0.5329 -0.8069 -0.0913 C.3 1 UNK 0.1034
30 N4 -0.6793 -0.0546 0.1769 N.am 1 UNK -0.3021
31 O2 -12.4877 0.0191 -1.6089 O.2 1 UNK -0.2738
32 C23 -10.5001 0.2589 1.2689 C.3 1 UNK -0.0007
33 O3 -5.7203 0.9499 0.6668 O.2 1 UNK -0.2738
34 N5 2.8767 -0.3075 -0.4459 N.am 1 UNK -0.3025
35 C24 1.7597 -0.0041 0.2441 C.2 1 UNK 0.2343
36 O4 5.1352 -1.3461 -1.4075 O.2 1 UNK -0.2738
37 C25 5.2702 -0.5154 -0.5228 C.2 1 UNK 0.2339
38 C26 4.1221 0.3777 -0.1510 C.3 1 UNK 0.0994
39 C27 7.2140 -2.6654 0.2072 C.3 1 UNK -0.0236
40 C28 7.5496 -1.1979 -0.1238 C.3 1 UNK 0.0996
41 N6 6.4113 -0.3459 0.1735 N.am 1 UNK -0.3025
42 N7 9.8870 -1.4745 0.3957 N.am 1 UNK -0.3025
43 C29 8.7625 -0.7813 0.6576 C.2 1 UNK 0.2340
44 O5 12.4245 -2.8771 1.9825 O.2 1 UNK -0.2735
45 C30 12.0761 -2.2938 0.9687 C.2 1 UNK 0.2365
46 C31 11.1053 -1.1541 1.1144 C.3 1 UNK 0.0996
47 O6 1.7041 0.8616 1.1028 O.2 1 UNK -0.2738
48 O7 8.6963 0.1287 1.4688 O.2 1 UNK -0.2738
49 N8 12.5207 -2.6362 -0.2620 N.am 1 UNK -0.2884
50 C32 13.4290 -3.7526 -0.4284 C.3 1 UNK 0.1023
51 C33 13.6906 -3.7503 -1.9475 C.3 1 UNK -0.0243
52 C34 12.8439 -2.6210 -2.5750 C.3 1 UNK -0.0350
53 C35 12.0898 -1.9077 -1.4366 C.3 1 UNK 0.0156
54 C36 -13.6972 -5.3922 -2.6802 C.3 1 UNK 0.0122
55 O8 -15.3704 -3.8820 -1.9908 O.2 1 UNK -0.2761
56 C37 -11.9389 0.7551 1.3769 C.ar 1 UNK -0.0451
57 C38 -12.3406 1.9051 0.6923 C.ar 1 UNK -0.0571
58 C39 -13.6723 2.3236 0.7530 C.ar 1 UNK -0.0431
59 C40 -14.5947 1.6067 1.5193 C.ar 1 UNK 0.0410
60 C41 -14.1874 0.4722 2.2254 C.ar 1 UNK -0.0431
61 C42 -12.8574 0.0502 2.1590 C.ar 1 UNK -0.0571
62 Cl -16.2612 2.1317 1.5967 Cl 1 UNK -0.0835
63 C43 14.7186 -3.5129 0.3024 C.2 1 UNK 0.2342
64 O9 15.2029 -4.4158 0.9654 O.2 1 UNK -0.2738
65 N9 15.2718 -2.2899 0.1877 N.am 1 UNK -0.3027
66 C44 16.5256 -2.0262 0.8696 C.3 1 UNK 0.0964
67 C45 16.6342 -0.5614 1.1902 C.2 1 UNK 0.2306
68 N10 15.7042 -0.0602 2.0220 N.am 1 UNK -0.3278
69 O10 17.5277 0.1200 0.7143 O.2 1 UNK -0.2740
70 C46 17.6979 -2.5168 -0.0032 C.3 1 UNK -0.0381
71 C47 7.3497 -3.5220 -1.0656 C.3 1 UNK -0.0446
72 C48 8.8338 -3.6396 -1.4621 C.3 1 UNK -0.0626
73 C49 6.7778 -4.9267 -0.8015 C.3 1 UNK -0.0626
74 C50 1.2797 -2.5939 -1.6558 C.ar 1 UNK -0.0449
75 C51 0.6965 -3.7543 -1.1404 C.ar 1 UNK -0.0551
76 C52 1.3965 -4.9626 -1.1804 C.ar 1 UNK -0.0199
77 C53 2.6762 -5.0098 -1.7405 C.ar 1 UNK 0.1169
78 C54 3.2460 -3.8558 -2.2842 C.ar 1 UNK -0.0199
79 C55 2.5425 -2.6492 -2.2507 C.ar 1 UNK -0.0551
80 O11 3.3827 -6.2057 -1.7566 O.3 1 UNK -0.5068
81 C56 -5.3131 -3.0579 1.5105 C.ar 1 UNK -0.0270
82 C57 -4.3643 -2.9497 2.5290 C.ar 1 UNK -0.0556
83 C58 -3.1781 -3.6805 2.4359 C.ar 1 UNK -0.0433
84 C59 -2.9787 -4.5149 1.3332 C.ar 1 UNK 0.0276
85 N11 -3.9249 -4.6291 0.3775 N.ar 1 UNK -0.2630
86 C60 -5.0804 -3.9359 0.4487 C.ar 1 UNK 0.0308
87 C61 4.2486 1.6965 -0.9381 C.3 1 UNK -0.0259
88 C62 3.4565 2.8130 -0.2348 C.3 1 UNK -0.0481
89 C63 -2.9943 0.7170 1.8929 C.3 1 UNK 0.0711
90 O12 -2.9753 -0.3163 2.8816 O.3 1 UNK -0.3927
91 C64 11.7017 0.1733 0.6067 C.3 1 UNK -0.0259
92 C65 12.8122 0.6470 1.5616 C.3 1 UNK -0.0481
93 C66 2.0802 2.9688 -0.9068 C.3 1 UNK -0.0222
94 C67 1.1865 3.8520 -0.0182 C.3 1 UNK 0.0646
95 N12 0.3163 4.6546 -0.8577 N.pl3 1 UNK -0.2785
96 C68 0.4173 5.9610 -0.8930 C.cat 1 UNK 0.3455
97 N13 -0.4212 6.5747 -1.6830 N.pl3 1 UNK -0.2787
98 N14 1.3304 6.5300 -0.1519 N.pl3 1 UNK -0.2787
99 C69 -0.4698 8.0151 -1.8564 C.3 1 UNK 0.0617
100 C70 -0.0092 8.3739 -3.2812 C.3 1 UNK -0.0343
101 C71 1.5520 7.9631 -0.0915 C.3 1 UNK 0.0617
102 C72 2.9052 8.3028 -0.7427 C.3 1 UNK -0.0343
103 C73 13.2118 2.0921 1.2100 C.3 1 UNK -0.0222
104 C74 13.9510 2.1229 -0.1407 C.3 1 UNK 0.0646
105 N15 15.3804 2.0366 0.0951 N.pl3 1 UNK -0.2785
106 C75 16.1716 3.0560 -0.1240 C.cat 1 UNK 0.3455
107 N16 17.4366 2.8588 0.1293 N.pl3 1 UNK -0.2787
108 C76 18.4684 3.8649 -0.0411 C.3 1 UNK 0.0617
109 C77 19.0149 4.2709 1.3398 C.3 1 UNK -0.0343
110 N17 15.6427 4.1654 -0.5666 N.pl3 1 UNK -0.2787
111 C78 16.4004 5.3694 -0.8546 C.3 1 UNK 0.0617
112 C79 16.0394 6.4589 0.1716 C.3 1 UNK -0.0343
113 H -19.8324 1.7847 -1.0719 H 1 UNK 0.0618
114 H1 -21.3294 0.1491 -0.0810 H 1 UNK 0.0618
115 H2 -20.4348 -1.9075 0.8534 H 1 UNK 0.0624
116 H3 -17.4396 1.3703 -1.1242 H 1 UNK 0.0624
117 H4 -18.5465 -3.3317 1.3550 H 1 UNK 0.0624
118 H5 -16.1544 -3.7513 1.3003 H 1 UNK 0.0620
119 H6 -15.5439 -0.0390 -0.5855 H 1 UNK 0.0626
120 H7 -12.2657 -3.4694 -1.7690 H 1 UNK 0.1495
121 H8 -14.3780 -1.5501 -1.7063 H 1 UNK 0.0598
122 H9 -13.9865 -3.2035 0.6382 H 1 UNK 0.0336
123 H10 -13.6835 -1.5206 1.0112 H 1 UNK 0.0336
124 H11 -11.3987 -2.3298 0.1648 H 1 UNK 0.1495
125 H12 -10.2601 0.1639 -0.8697 H 1 UNK 0.0598
126 H13 -6.6107 -1.6661 2.4746 H 1 UNK 0.0336
127 H14 -7.4343 -2.8618 1.4936 H 1 UNK 0.0336
128 H15 -6.4736 -1.7833 -0.5342 H 1 UNK 0.0598
129 H16 -7.9610 0.4151 0.4436 H 1 UNK 0.1495
130 H17 -4.1382 -1.7173 0.1994 H 1 UNK 0.1496
131 H18 -3.1613 0.8963 -0.2296 H 1 UNK 0.0618
132 H19 -0.4678 -1.3887 -1.9062 H 1 UNK 0.0336
133 H20 1.0239 -0.5318 -2.1729 H 1 UNK 0.0336
134 H21 0.5512 -1.6732 0.5365 H 1 UNK 0.0598
135 H22 -0.6456 0.9177 0.3275 H 1 UNK 0.1495
136 H23 -9.8357 1.0974 1.2886 H 1 UNK 0.0336
137 H24 -10.2951 -0.3925 2.0927 H 1 UNK 0.0336
138 H25 2.8482 -0.9944 -1.1506 H 1 UNK 0.1495
139 H26 4.1341 0.6071 0.8941 H 1 UNK 0.0594
140 H27 7.8900 -3.0263 0.9539 H 1 UNK 0.0290
141 H28 6.2109 -2.7281 0.5744 H 1 UNK 0.0290
142 H29 7.7647 -1.1000 -1.1674 H 1 UNK 0.0594
143 H30 6.4726 0.3445 0.8727 H 1 UNK 0.1495
144 H31 9.8821 -2.1926 -0.2778 H 1 UNK 0.1495
145 H32 10.8884 -1.0218 2.1538 H 1 UNK 0.0594
146 H33 13.0328 -4.6716 -0.0497 H 1 UNK 0.0597
147 H34 13.4065 -4.6930 -2.3665 H 1 UNK 0.0288
148 H35 14.7298 -3.5903 -2.1459 H 1 UNK 0.0288
149 H36 12.1446 -3.0347 -3.2713 H 1 UNK 0.0281
150 H37 13.4720 -1.9297 -3.0971 H 1 UNK 0.0281
151 H38 12.3698 -0.8768 -1.3752 H 1 UNK 0.0465
152 H39 11.0279 -1.9049 -1.5680 H 1 UNK 0.0465
153 H40 -12.6274 -5.4130 -2.6796 H 1 UNK 0.0322
154 H41 -14.0550 -5.4724 -3.6854 H 1 UNK 0.0322
155 H42 -14.0702 -6.2119 -2.1024 H 1 UNK 0.0322
156 H43 -11.6542 2.4449 0.1423 H 1 UNK 0.0621
157 H44 -13.9744 3.1617 0.2321 H 1 UNK 0.0632
158 H45 -14.8683 -0.0536 2.7954 H 1 UNK 0.0632
159 H46 -12.5532 -0.7823 2.6877 H 1 UNK 0.0621
160 H47 14.8344 -1.5891 -0.3479 H 1 UNK 0.1495
161 H48 16.5608 -2.5604 1.7960 H 1 UNK 0.0592
162 H49 15.0002 -0.6458 2.3834 H 1 UNK 0.1450
163 H50 15.7273 0.8924 2.2696 H 1 UNK 0.1450
164 H51 17.6875 -1.9979 -0.9389 H 1 UNK 0.0252
165 H52 17.5977 -3.5678 -0.1771 H 1 UNK 0.0252
166 H53 18.6222 -2.3252 0.5006 H 1 UNK 0.0252
167 H54 6.8078 -3.0566 -1.8623 H 1 UNK 0.0296
168 H55 9.3794 -4.1047 -0.6678 H 1 UNK 0.0232
169 H56 9.2325 -2.6637 -1.6450 H 1 UNK 0.0232
170 H57 8.9202 -4.2321 -2.3489 H 1 UNK 0.0232
171 H58 7.3217 -5.3892 -0.0045 H 1 UNK 0.0232
172 H59 6.8682 -5.5208 -1.6868 H 1 UNK 0.0232
173 H60 5.7460 -4.8464 -0.5296 H 1 UNK 0.0232
174 H61 -0.2500 -3.7188 -0.7307 H 1 UNK 0.0621
175 H62 0.9690 -5.8199 -0.7966 H 1 UNK 0.0654
176 H63 4.1853 -3.8946 -2.7100 H 1 UNK 0.0654
177 H64 2.9555 -1.7991 -2.6652 H 1 UNK 0.0621
178 H65 3.0013 -6.9801 -1.3922 H 1 UNK 0.2921
179 H66 -4.5376 -2.3369 3.3410 H 1 UNK 0.0621
180 H67 -2.4584 -3.6053 3.1717 H 1 UNK 0.0633
181 H68 -2.0997 -5.0489 1.2486 H 1 UNK 0.0829
182 H69 -5.7962 -4.0549 -0.2851 H 1 UNK 0.0832
183 H70 3.8618 1.5571 -1.9259 H 1 UNK 0.0288
184 H71 5.2801 1.9770 -0.9860 H 1 UNK 0.0288
185 H72 3.9959 3.7341 -0.3094 H 1 UNK 0.0267
186 H73 3.3229 2.5598 0.7962 H 1 UNK 0.0267
187 H74 -3.8427 1.3480 2.0572 H 1 UNK 0.0580
188 H75 -2.0936 1.2896 1.9684 H 1 UNK 0.0580
189 H76 -3.7897 -0.8394 2.8183 H 1 UNK 0.2095
190 H77 10.9314 0.9146 0.5626 H 1 UNK 0.0288
191 H78 12.1155 0.0237 -0.3687 H 1 UNK 0.0288
192 H79 13.6643 0.0075 1.4624 H 1 UNK 0.0267
193 H80 12.4542 0.6117 2.5693 H 1 UNK 0.0267
194 H81 1.6282 2.0063 -1.0263 H 1 UNK 0.0296
195 H82 2.1965 3.4236 -1.8683 H 1 UNK 0.0296
196 H83 1.7997 4.4948 0.5781 H 1 UNK 0.0655
197 H84 0.5940 3.2320 0.6217 H 1 UNK 0.0655
198 H85 -0.3640 4.2086 -1.4122 H 1 UNK 0.2578
199 H86 -1.0605 6.0265 -2.1930 H 1 UNK 0.2578
200 H87 1.9039 5.9506 0.4000 H 1 UNK 0.2578
201 H88 0.1770 8.4826 -1.1437 H 1 UNK 0.0652
202 H89 -1.4717 8.3597 -1.7070 H 1 UNK 0.0652
203 H90 0.9927 8.0289 -3.4296 H 1 UNK 0.0260
204 H91 -0.0437 9.4355 -3.4105 H 1 UNK 0.0260
205 H92 -0.6566 7.9066 -3.9936 H 1 UNK 0.0260
206 H93 1.5588 8.2799 0.9305 H 1 UNK 0.0652
207 H94 0.7677 8.4670 -0.6167 H 1 UNK 0.0652
208 H95 3.6900 7.7992 -0.2179 H 1 UNK 0.0260
209 H96 3.0672 9.3595 -0.6981 H 1 UNK 0.0260
210 H97 2.8988 7.9858 -1.7646 H 1 UNK 0.0260
211 H98 13.8543 2.4775 1.9739 H 1 UNK 0.0296
212 H99 12.3289 2.6924 1.1399 H 1 UNK 0.0296
213 H100 13.7270 3.0366 -0.6504 H 1 UNK 0.0655
214 H101 13.6354 1.2960 -0.7420 H 1 UNK 0.0655
215 H102 15.7634 1.1926 0.4272 H 1 UNK 0.2578
216 H103 17.7081 1.9710 0.4568 H 1 UNK 0.2578
217 H104 18.0543 4.7229 -0.5281 H 1 UNK 0.0652
218 H105 19.2622 3.4673 -0.6384 H 1 UNK 0.0652
219 H106 18.2197 4.6682 1.9354 H 1 UNK 0.0260
220 H107 19.7750 5.0141 1.2181 H 1 UNK 0.0260
221 H108 19.4298 3.4126 1.8256 H 1 UNK 0.0260
222 H109 14.6695 4.1861 -0.7140 H 1 UNK 0.2578
223 H110 16.1626 5.7138 -1.8394 H 1 UNK 0.0652
224 H111 17.4471 5.1555 -0.7954 H 1 UNK 0.0652
225 H112 14.9926 6.6723 0.1119 H 1 UNK 0.0260
226 H113 16.5971 7.3472 -0.0401 H 1 UNK 0.0260
227 H114 16.2776 6.1144 1.1562 H 1 UNK 0.0260
@<TRIPOS>BOND
1 1 2 ar
2 6 1 ar
3 3 2 ar
4 4 3 ar
5 5 4 ar
6 7 4 ar
7 5 6 ar
8 10 5 ar
9 8 7 ar
10 9 8 ar
11 9 10 ar
12 13 9 1
13 11 14 am
14 12 11 1
15 12 13 1
16 16 12 1
17 14 54 1
18 14 55 2
19 15 16 am
20 16 31 2
21 18 17 2
22 22 18 am
23 19 15 1
24 18 19 1
25 19 32 1
26 20 81 1
27 21 20 1
28 21 22 1
29 24 21 1
30 23 24 am
31 24 33 2
32 26 25 2
33 30 26 am
34 27 23 1
35 26 27 1
36 27 89 1
37 28 74 1
38 29 28 1
39 29 30 1
40 35 29 1
41 32 56 1
42 34 35 am
43 35 47 2
44 37 36 2
45 41 37 am
46 38 34 1
47 37 38 1
48 38 87 1
49 39 71 1
50 40 39 1
51 40 41 1
52 43 40 1
53 42 43 am
54 43 48 2
55 45 44 2
56 45 49 am
57 46 42 1
58 46 45 1
59 46 91 1
60 49 50 1
61 49 53 1
62 50 51 1
63 50 63 1
64 51 52 1
65 52 53 1
66 56 57 ar
67 56 61 ar
68 57 58 ar
69 58 59 ar
70 59 60 ar
71 59 62 1
72 60 61 ar
73 63 64 2
74 63 65 am
75 65 66 1
76 66 67 1
77 66 70 1
78 67 68 am
79 67 69 2
80 71 72 1
81 71 73 1
82 74 75 ar
83 74 79 ar
84 75 76 ar
85 76 77 ar
86 77 78 ar
87 77 80 1
88 78 79 ar
89 81 82 ar
90 81 86 ar
91 82 83 ar
92 83 84 ar
93 84 85 ar
94 85 86 ar
95 87 88 1
96 88 93 1
97 89 90 1
98 91 92 1
99 92 103 1
100 93 94 1
101 94 95 1
102 95 96 2
103 96 97 1
104 96 98 1
105 97 99 1
106 98 101 1
107 99 100 1
108 101 102 1
109 103 104 1
110 104 105 1
111 105 106 2
112 106 107 1
113 106 110 1
114 107 108 1
115 108 109 1
116 110 111 1
117 111 112 1
118 1 113 1
119 2 114 1
120 3 115 1
121 6 116 1
122 7 117 1
123 8 118 1
124 10 119 1
125 11 120 1
126 12 121 1
127 13 122 1
128 13 123 1
129 15 124 1
130 19 125 1
131 20 126 1
132 20 127 1
133 21 128 1
134 22 129 1
135 23 130 1
136 27 131 1
137 28 132 1
138 28 133 1
139 29 134 1
140 30 135 1
141 32 136 1
142 32 137 1
143 34 138 1
144 38 139 1
145 39 140 1
146 39 141 1
147 40 142 1
148 41 143 1
149 42 144 1
150 46 145 1
151 50 146 1
152 51 147 1
153 51 148 1
154 52 149 1
155 52 150 1
156 53 151 1
157 53 152 1
158 54 153 1
159 54 154 1
160 54 155 1
161 57 156 1
162 58 157 1
163 60 158 1
164 61 159 1
165 65 160 1
166 66 161 1
167 68 162 1
168 68 163 1
169 70 164 1
170 70 165 1
171 70 166 1
172 71 167 1
173 72 168 1
174 72 169 1
175 72 170 1
176 73 171 1
177 73 172 1
178 73 173 1
179 75 174 1
180 76 175 1
181 78 176 1
182 79 177 1
183 80 178 1
184 82 179 1
185 83 180 1
186 84 181 1
187 86 182 1
188 87 183 1
189 87 184 1
190 88 185 1
191 88 186 1
192 89 187 1
193 89 188 1
194 90 189 1
195 91 190 1
196 91 191 1
197 92 192 1
198 92 193 1
199 93 194 1
200 93 195 1
201 94 196 1
202 94 197 1
203 95 198 1
204 97 199 1
205 98 200 1
206 99 201 1
207 99 202 1
208 100 203 1
209 100 204 1
210 100 205 1
211 101 206 1
212 101 207 1
213 102 208 1
214 102 209 1
215 102 210 1
216 103 211 1
217 103 212 1
218 104 213 1
219 104 214 1
220 105 215 1
221 107 216 1
222 108 217 1
223 108 218 1
224 109 219 1
225 109 220 1
226 109 221 1
227 110 222 1
228 111 223 1
229 111 224 1
230 112 225 1
231 112 226 1
232 112 227 1
@<TRIPOS>MOLECULE
FDBD01482
63 67 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 5.4544 2.7540 -1.1637 Cl 1 UNK -0.1173
2 F -1.5045 -0.4209 -1.1586 F 1 UNK -0.2380
3 O 2.8641 -0.5535 -1.1328 O.3 1 UNK -0.3321
4 O1 3.4876 -2.2240 0.3989 O.3 1 UNK -0.3426
5 O2 -0.9389 2.7771 0.4109 O.3 1 UNK -0.3886
6 O3 4.8594 0.8437 1.0233 O.2 1 UNK -0.2930
7 O4 -6.6907 -0.8043 -1.4602 O.2 1 UNK -0.2927
8 C 1.4079 0.6451 0.4789 C.3 1 UNK 0.0122
9 C1 0.5961 -0.6511 0.6959 C.3 1 UNK -0.0241
10 C2 -0.8671 -0.4037 1.0948 C.3 1 UNK 0.0001
11 C3 2.7982 0.0296 0.1664 C.3 1 UNK 0.1628
12 C4 -1.5703 0.4041 -0.0424 C.3 1 UNK 0.1492
13 C5 1.4938 -1.4872 1.6108 C.3 1 UNK -0.0195
14 C6 2.9250 -1.1455 1.1404 C.3 1 UNK 0.0986
15 C7 0.7424 1.4185 -0.6753 C.3 1 UNK -0.0150
16 C8 -0.7677 1.6731 -0.4638 C.3 1 UNK 0.0907
17 C9 -3.1159 0.6227 0.2218 C.3 1 UNK 0.0263
18 C10 -1.5865 -1.7439 1.3215 C.3 1 UNK -0.0432
19 C11 1.5176 1.5241 1.7542 C.3 1 UNK -0.0561
20 C12 -3.7590 -0.7298 0.5614 C.2 1 UNK -0.0572
21 C13 -3.0660 -1.5524 1.6211 C.3 1 UNK -0.0304
22 C14 3.9311 1.0115 0.2338 C.2 1 UNK 0.1825
23 C15 3.4583 -1.8460 -0.9787 C.3 1 UNK 0.1663
24 C16 -3.7581 1.2100 -1.0698 C.3 1 UNK -0.0339
25 C17 -3.4218 1.5706 1.4041 C.3 1 UNK -0.0528
26 C18 -5.2737 1.0932 -1.1028 C.3 1 UNK 0.0107
27 C19 -4.8956 -1.1839 0.0075 C.2 1 UNK -0.0194
28 C20 3.8398 2.1853 -0.7140 C.3 1 UNK 0.0839
29 C21 4.8907 -1.8075 -1.5039 C.3 1 UNK -0.0108
30 C22 2.6358 -2.8652 -1.7581 C.3 1 UNK -0.0108
31 C23 -5.6864 -0.3439 -0.9214 C.2 1 UNK 0.1561
32 H -1.8857 2.9392 0.5455 H 1 UNK 0.2099
33 H1 0.3979 -1.2134 -0.1926 H 1 UNK 0.0312
34 H2 -0.9043 0.1554 2.0063 H 1 UNK 0.0335
35 H3 1.2927 -2.5313 1.4907 H 1 UNK 0.0294
36 H4 1.3385 -1.2744 2.6479 H 1 UNK 0.0294
37 H5 3.5386 -0.9348 1.9913 H 1 UNK 0.0631
38 H6 0.8669 0.8543 -1.5759 H 1 UNK 0.0297
39 H7 1.2170 2.3762 -0.7244 H 1 UNK 0.0297
40 H8 -1.1986 1.9259 -1.4100 H 1 UNK 0.0625
41 H9 -1.1288 -2.2463 2.1479 H 1 UNK 0.0272
42 H10 -1.5027 -2.3203 0.4239 H 1 UNK 0.0272
43 H11 1.9826 0.9612 2.5364 H 1 UNK 0.0236
44 H12 0.5391 1.8255 2.0649 H 1 UNK 0.0236
45 H13 2.1067 2.3913 1.5401 H 1 UNK 0.0236
46 H14 -3.1656 -1.0554 2.5634 H 1 UNK 0.0310
47 H15 -3.5256 -2.5185 1.6408 H 1 UNK 0.0310
48 H16 -3.3599 0.6865 -1.9138 H 1 UNK 0.0279
49 H17 -3.5231 2.2537 -1.0906 H 1 UNK 0.0279
50 H18 -2.9853 1.1776 2.2985 H 1 UNK 0.0239
51 H19 -4.4811 1.6528 1.5305 H 1 UNK 0.0239
52 H20 -3.0107 2.5375 1.2016 H 1 UNK 0.0239
53 H21 -5.6356 1.4491 -2.0448 H 1 UNK 0.0345
54 H22 -5.6874 1.6791 -0.3088 H 1 UNK 0.0345
55 H23 -5.2239 -2.1358 0.2335 H 1 UNK 0.0652
56 H24 3.3152 1.8840 -1.5966 H 1 UNK 0.0509
57 H25 3.3184 2.9818 -0.2256 H 1 UNK 0.0509
58 H26 5.4553 -1.0885 -0.9478 H 1 UNK 0.0281
59 H27 4.8841 -1.5333 -2.5381 H 1 UNK 0.0281
60 H28 5.3370 -2.7737 -1.3939 H 1 UNK 0.0281
61 H29 1.6353 -2.8809 -1.3791 H 1 UNK 0.0281
62 H30 3.0738 -3.8354 -1.6491 H 1 UNK 0.0281
63 H31 2.6209 -2.5949 -2.7933 H 1 UNK 0.0281
@<TRIPOS>BOND
1 1 28 1
2 2 12 1
3 3 11 1
4 3 23 1
5 4 14 1
6 4 23 1
7 5 16 1
8 6 22 2
9 7 31 2
10 8 9 1
11 8 11 1
12 8 15 1
13 8 19 1
14 9 10 1
15 9 13 1
16 10 12 1
17 10 18 1
18 11 14 1
19 11 22 1
20 12 16 1
21 12 17 1
22 13 14 1
23 15 16 1
24 17 20 1
25 17 24 1
26 17 25 1
27 18 21 1
28 20 21 1
29 20 27 2
30 22 28 1
31 23 29 1
32 23 30 1
33 24 26 1
34 26 31 1
35 27 31 1
36 5 32 1
37 9 33 1
38 10 34 1
39 13 35 1
40 13 36 1
41 14 37 1
42 15 38 1
43 15 39 1
44 16 40 1
45 18 41 1
46 18 42 1
47 19 43 1
48 19 44 1
49 19 45 1
50 21 46 1
51 21 47 1
52 24 48 1
53 24 49 1
54 25 50 1
55 25 51 1
56 25 52 1
57 26 53 1
58 26 54 1
59 27 55 1
60 28 56 1
61 28 57 1
62 29 58 1
63 29 59 1
64 29 60 1
65 30 61 1
66 30 62 1
67 30 63 1
@<TRIPOS>MOLECULE
FDBD01483
57 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.2507 -0.5372 1.7196 O.3 1 UNK -0.3784
2 N -4.5820 -0.2140 0.0963 N.4 1 UNK 0.2465
3 N1 -1.7014 -0.2850 -0.4451 N.4 1 UNK 0.2450
4 C 0.8239 1.1894 0.1899 C.3 1 UNK -0.0029
5 C1 0.6754 -0.3206 0.3668 C.3 1 UNK 0.1330
6 C2 -0.3933 -0.9262 -0.5734 C.3 1 UNK 0.0026
7 C3 1.8144 1.7602 1.2137 C.3 1 UNK -0.0471
8 C4 1.2625 1.5269 -1.2416 C.3 1 UNK -0.0471
9 C5 -4.0087 -0.1597 -1.3215 C.3 1 UNK 0.0107
10 C6 -3.5435 0.3068 1.0923 C.3 1 UNK 0.0107
11 C7 -2.6527 -0.8564 -1.4036 C.3 1 UNK 0.0096
12 C8 -2.2034 -0.4060 0.9273 C.3 1 UNK 0.0096
13 C9 2.0205 3.2611 1.0227 C.3 1 UNK -0.0527
14 C10 1.4696 3.0281 -1.4286 C.3 1 UNK -0.0527
15 C11 2.4480 3.5934 -0.4036 C.3 1 UNK -0.0530
16 C12 2.0103 -1.0362 0.1348 C.ar 1 UNK -0.0108
17 C13 -5.8121 0.6979 0.1571 C.3 1 UNK -0.0411
18 C14 -5.0421 -1.6256 0.4577 C.3 1 UNK -0.0411
19 C15 2.8460 -1.2314 1.2090 C.ar 1 UNK -0.0557
20 C16 2.3185 -1.4550 -1.1381 C.ar 1 UNK -0.0557
21 C17 4.0612 -1.8830 0.9980 C.ar 1 UNK -0.0614
22 C18 3.5336 -2.1067 -1.3490 C.ar 1 UNK -0.0614
23 C19 4.4048 -2.3207 -0.2807 C.ar 1 UNK -0.0617
24 H -0.5944 -0.0852 1.8695 H 1 UNK 0.2109
25 H1 -1.5961 0.7072 -0.6571 H 1 UNK 0.2039
26 H2 -0.1299 1.6430 0.3612 H 1 UNK 0.0334
27 H3 -0.0586 -0.8174 -1.5839 H 1 UNK 0.0846
28 H4 -0.5137 -1.9534 -0.2990 H 1 UNK 0.0846
29 H5 2.7554 1.2636 1.1002 H 1 UNK 0.0269
30 H6 1.4124 1.6002 2.1923 H 1 UNK 0.0269
31 H7 0.5083 1.1931 -1.9233 H 1 UNK 0.0269
32 H8 2.1939 1.0352 -1.4302 H 1 UNK 0.0269
33 H9 -3.8917 0.8639 -1.6103 H 1 UNK 0.0868
34 H10 -4.6863 -0.6654 -1.9773 H 1 UNK 0.0868
35 H11 -3.9035 0.1445 2.0868 H 1 UNK 0.0868
36 H12 -3.3940 1.3499 0.9068 H 1 UNK 0.0868
37 H13 -2.7817 -1.8966 -1.1887 H 1 UNK 0.0868
38 H14 -2.2617 -0.7194 -2.3901 H 1 UNK 0.0868
39 H15 -1.4923 0.0289 1.5982 H 1 UNK 0.0868
40 H16 -2.3437 -1.4441 1.1454 H 1 UNK 0.0868
41 H17 2.7788 3.5961 1.6992 H 1 UNK 0.0265
42 H18 1.0904 3.7534 1.2161 H 1 UNK 0.0265
43 H19 0.5279 3.5245 -1.3200 H 1 UNK 0.0265
44 H20 1.8774 3.1901 -2.4045 H 1 UNK 0.0265
45 H21 3.4172 3.1765 -0.5818 H 1 UNK 0.0265
46 H22 2.4652 4.6581 -0.5087 H 1 UNK 0.0265
47 H23 -5.5267 1.6988 -0.0913 H 1 UNK 0.0778
48 H24 -6.2218 0.6787 1.1454 H 1 UNK 0.0778
49 H25 -6.5466 0.3530 -0.5403 H 1 UNK 0.0778
50 H26 -4.2060 -2.2925 0.4255 H 1 UNK 0.0778
51 H27 -5.7836 -1.9492 -0.2425 H 1 UNK 0.0778
52 H28 -5.4589 -1.6235 1.4432 H 1 UNK 0.0778
53 H29 2.5801 -0.9031 2.1506 H 1 UNK 0.0621
54 H30 1.6653 -1.2908 -1.9200 H 1 UNK 0.0621
55 H31 4.7059 -2.0412 1.7881 H 1 UNK 0.0618
56 H32 3.7881 -2.4305 -2.2953 H 1 UNK 0.0618
57 H33 5.3037 -2.8030 -0.4367 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 5 1
2 2 9 1
3 2 10 1
4 2 17 1
5 2 18 1
6 3 6 1
7 3 11 1
8 3 12 1
9 4 5 1
10 4 7 1
11 4 8 1
12 5 6 1
13 5 16 1
14 7 13 1
15 8 14 1
16 9 11 1
17 10 12 1
18 13 15 1
19 14 15 1
20 16 19 ar
21 16 20 ar
22 19 21 ar
23 20 22 ar
24 21 23 ar
25 22 23 ar
26 1 24 1
27 3 25 1
28 4 26 1
29 6 27 1
30 6 28 1
31 7 29 1
32 7 30 1
33 8 31 1
34 8 32 1
35 9 33 1
36 9 34 1
37 10 35 1
38 10 36 1
39 11 37 1
40 11 38 1
41 12 39 1
42 12 40 1
43 13 41 1
44 13 42 1
45 14 43 1
46 14 44 1
47 15 45 1
48 15 46 1
49 17 47 1
50 17 48 1
51 17 49 1
52 18 50 1
53 18 51 1
54 18 52 1
55 19 53 1
56 20 54 1
57 21 55 1
58 22 56 1
59 23 57 1
@<TRIPOS>MOLECULE
FDBD01484
183 190 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 8.8518 -0.3139 -2.3439 C.3 1 UNK -0.0454
2 H 9.5686 0.1508 -1.6995 H 1 UNK 0.0247
3 H1 9.2691 -1.2096 -2.7544 H 1 UNK 0.0247
4 H2 8.5975 0.3573 -3.1374 H 1 UNK 0.0247
5 C1 7.5858 -0.6596 -1.5386 C.3 1 UNK 0.0403
6 H3 7.1658 0.2350 -1.1286 H 1 UNK 0.0506
7 H4 6.8686 -1.1249 -2.1820 H 1 UNK 0.0506
8 N 7.9343 -1.5655 -0.4692 N.2 1 UNK -0.2535
9 C2 7.2735 -2.6550 -0.5357 C.2 1 UNK 0.2037
10 O 6.4187 -2.9099 -1.4387 O.2 1 UNK -0.4944
11 H5 5.9639 -3.7291 -1.4354 H 1 UNK 0.2935
12 C3 7.5465 -3.6776 0.5346 C.3 1 UNK 0.1013
13 H6 7.4290 -3.1644 1.4661 H 1 UNK 0.0598
14 N1 6.6661 -4.8254 0.4259 N.am 1 UNK -0.2881
15 C4 5.3356 -4.6903 0.6472 C.2 1 UNK 0.2408
16 O1 4.8529 -3.6117 0.9548 O.2 1 UNK -0.2732
17 C5 4.4058 -5.8786 0.5286 C.3 1 UNK 0.1302
18 H7 4.9262 -6.7228 0.9304 H 1 UNK 0.0642
19 N2 3.2076 -5.7028 1.3316 N.2 1 UNK -0.2402
20 C6 2.3517 -4.9016 0.8208 C.2 1 UNK 0.2086
21 O2 2.5060 -4.2653 -0.2576 O.2 1 UNK -0.4942
22 H8 1.8293 -3.6954 -0.5662 H 1 UNK 0.2935
23 C7 1.0695 -4.7340 1.5929 C.3 1 UNK 0.1292
24 H9 1.2339 -4.2001 2.5055 H 1 UNK 0.0643
25 N3 0.1211 -3.9771 0.7935 N.2 1 UNK -0.2401
26 C8 -1.0007 -3.7969 1.3802 C.2 1 UNK 0.2088
27 O3 -1.2486 -4.1743 2.5789 O.2 1 UNK -0.4942
28 H10 -2.0914 -4.0140 2.9557 H 1 UNK 0.2935
29 C9 -2.0924 -3.1158 0.5956 C.3 1 UNK 0.1348
30 H11 -3.0534 -3.3997 0.9709 H 1 UNK 0.0645
31 N4 -1.9822 -1.6733 0.7302 N.2 1 UNK -0.2399
32 C10 -2.9322 -1.0464 0.1447 C.2 1 UNK 0.2086
33 O4 -3.8638 -1.6348 -0.5148 O.2 1 UNK -0.4942
34 H12 -4.5376 -1.1298 -0.9258 H 1 UNK 0.2935
35 C11 -2.9513 0.4590 0.2471 C.3 1 UNK 0.1295
36 H13 -3.3885 0.7735 1.1717 H 1 UNK 0.0643
37 N5 -1.5827 0.9394 0.1971 N.2 1 UNK -0.2400
38 C12 -1.4879 2.2142 0.2467 C.2 1 UNK 0.2109
39 O5 -2.4805 3.0106 0.3064 O.2 1 UNK -0.4941
40 H14 -2.3373 3.9360 0.3404 H 1 UNK 0.2935
41 C13 -0.0901 2.7790 0.2418 C.3 1 UNK 0.1518
42 H15 0.2350 2.7832 1.2612 H 1 UNK 0.0666
43 N6 -0.0248 4.1217 -0.3089 N.2 1 UNK -0.2377
44 C14 -0.4230 5.0317 0.4969 C.2 1 UNK 0.2087
45 O6 -0.9219 4.8109 1.6490 O.2 1 UNK -0.4942
46 H16 -1.1930 5.5282 2.1874 H 1 UNK 0.2935
47 C15 -0.2653 6.4581 0.0358 C.3 1 UNK 0.1297
48 H17 -0.0661 6.5138 -1.0140 H 1 UNK 0.0643
49 N7 -1.4767 7.2073 0.3359 N.2 1 UNK -0.2401
50 C16 -1.7777 8.0920 -0.5385 C.2 1 UNK 0.2087
51 O7 -1.1398 8.3066 -1.6258 O.2 1 UNK -0.4942
52 H18 -1.4282 8.9767 -2.2137 H 1 UNK 0.2935
53 C17 -2.9702 8.9582 -0.2301 C.3 1 UNK 0.1310
54 H19 -3.2533 9.5759 -1.0566 H 1 UNK 0.0644
55 N8 -4.0984 8.1087 0.1037 N.2 1 UNK -0.2400
56 C18 -5.1907 8.7578 0.2477 C.2 1 UNK 0.2086
57 O8 -5.3056 10.0162 0.1125 O.2 1 UNK -0.4942
58 H20 -6.1395 10.4262 0.2332 H 1 UNK 0.2935
59 C19 -6.4140 7.9586 0.6019 C.3 1 UNK 0.1294
60 H21 -6.1839 7.3569 1.4563 H 1 UNK 0.0643
61 N9 -7.5232 8.8389 0.8919 N.2 1 UNK -0.2419
62 C20 -8.4422 8.6718 0.0296 C.2 1 UNK 0.1832
63 O9 -9.5118 9.3251 0.0694 O.2 1 UNK -0.4956
64 H22 -10.1727 9.1818 -0.5792 H 1 UNK 0.2934
65 C21 -8.1821 7.6511 -1.0362 C.3 1 UNK 0.0254
66 H23 -8.1885 8.0483 -2.0297 H 1 UNK 0.0360
67 H24 -8.9365 6.8924 -1.0424 H 1 UNK 0.0360
68 C22 -6.8231 7.0860 -0.5988 C.3 1 UNK -0.0134
69 H25 -6.8748 6.0469 -0.3489 H 1 UNK 0.0295
70 H26 -6.1064 7.1692 -1.3890 H 1 UNK 0.0295
71 C23 -2.5596 9.8091 0.9952 C.3 1 UNK 0.0058
72 H27 -1.5102 9.6711 1.1518 H 1 UNK 0.0312
73 H28 -3.1277 9.4875 1.8430 H 1 UNK 0.0312
74 C24 -2.8059 11.2988 0.7765 C.3 1 UNK 0.1191
75 N10 -2.2149 12.0319 -0.1824 N.3 1 UNK -0.1695
76 C25 -2.6586 13.2997 -0.1092 C.3 1 UNK 0.1391
77 H29 -2.3870 14.0882 -0.7171 H 1 UNK 0.1141
78 N11 -3.5301 13.3318 0.9192 N.4 1 UNK 0.3548
79 H30 -4.0143 14.1394 1.2067 H 1 UNK 0.2386
80 C26 -3.6586 12.1257 1.5061 C.3 1 UNK 0.0780
81 H31 -4.2523 11.8722 2.3113 H 1 UNK 0.0944
82 C27 0.8634 7.0354 0.9151 C.3 1 UNK -0.0093
83 H32 1.6865 6.3524 0.8844 H 1 UNK 0.0298
84 H33 0.4958 7.1564 1.9126 H 1 UNK 0.0298
85 C28 1.3555 8.3866 0.4051 C.3 1 UNK 0.0468
86 C29 2.6075 8.6356 -0.1485 C.3 1 UNK 0.0511
87 C30 2.6423 9.9852 -0.4708 C.3 1 UNK 0.0774
88 N12 1.4588 10.5269 -0.1295 N.4 1 UNK 0.3436
89 H34 1.2174 11.4728 -0.2572 H 1 UNK 0.2370
90 C31 3.7719 10.5675 -1.0466 C.3 1 UNK 0.0247
91 H35 3.7958 11.5696 -1.2922 H 1 UNK 0.0369
92 C32 4.8713 9.7323 -1.2764 C.3 1 UNK -0.0251
93 H36 5.7279 10.1279 -1.6945 H 1 UNK 0.0311
94 C33 4.8326 8.3695 -0.9503 C.3 1 UNK -0.0302
95 H37 5.6611 7.7820 -1.1330 H 1 UNK 0.0309
96 C34 3.6927 7.7900 -0.3820 C.3 1 UNK -0.0210
97 H38 3.6564 6.7858 -0.1469 H 1 UNK 0.0314
98 C35 0.6480 9.5926 0.4127 C.3 1 UNK 0.0602
99 H39 -0.3106 9.7406 0.7652 H 1 UNK 0.0929
100 C36 0.7870 1.9244 -0.6977 C.3 1 UNK 0.0752
101 H40 0.7993 0.9168 -0.3380 H 1 UNK 0.0583
102 H41 0.3801 1.9582 -1.6867 H 1 UNK 0.0583
103 O10 2.1284 2.4231 -0.7230 O.3 1 UNK -0.3924
104 H42 2.1275 3.3370 -1.0481 H 1 UNK 0.2095
105 C37 -3.8181 1.0502 -0.8940 C.3 1 UNK -0.0151
106 H43 -3.5006 0.6050 -1.8137 H 1 UNK 0.0296
107 H44 -3.6878 2.1121 -0.9117 H 1 UNK 0.0296
108 C38 -5.3030 0.7388 -0.7079 C.3 1 UNK -0.0137
109 C39 -5.9929 1.2227 0.4062 C.3 1 UNK -0.0249
110 H45 -5.5111 1.8291 1.0883 H 1 UNK 0.0313
111 C40 -7.3363 0.8854 0.5971 C.3 1 UNK 0.0003
112 H46 -7.8431 1.2332 1.4261 H 1 UNK 0.0336
113 C41 -7.9920 0.0775 -0.3348 C.3 1 UNK 0.1020
114 O11 -9.3223 -0.2746 -0.1356 O.3 1 UNK -0.3851
115 H47 -9.7621 -0.8166 -0.7607 H 1 UNK 0.2103
116 C42 -7.3121 -0.3768 -1.4690 C.3 1 UNK 0.0003
117 H48 -7.8011 -0.9616 -2.1646 H 1 UNK 0.0336
118 C43 -5.9706 -0.0384 -1.6596 C.3 1 UNK -0.0249
119 H49 -5.4718 -0.3620 -2.5031 H 1 UNK 0.0313
120 C44 -1.9710 -3.5512 -0.8848 C.3 1 UNK 0.0375
121 H50 -0.9318 -3.5932 -1.1362 H 1 UNK 0.0353
122 H51 -2.4854 -2.8414 -1.4984 H 1 UNK 0.0353
123 C45 -2.5731 -4.9340 -1.1172 C.3 1 UNK 0.1317
124 N13 -1.8871 -5.9931 -1.5797 N.4 1 UNK 0.3859
125 H52 -0.9285 -5.9941 -1.8039 H 1 UNK 0.2454
126 C46 -2.7106 -7.0523 -1.6897 C.3 1 UNK 0.1546
127 H53 -2.4714 -8.0008 -2.0187 H 1 UNK 0.1630
128 N14 -3.9152 -6.6077 -1.2777 N.4 1 UNK 0.3946
129 C47 -5.1127 -7.3956 -1.2766 C.3 1 UNK 0.0326
130 H54 -5.4005 -7.5655 -2.2931 H 1 UNK 0.0886
131 H55 -5.8754 -6.8661 -0.7448 H 1 UNK 0.0886
132 C48 -4.8970 -8.7519 -0.6111 C.ar 1 UNK -0.0010
133 C49 -5.4958 -9.8884 -1.1606 C.ar 1 UNK -0.0535
134 H56 -6.0823 -9.8045 -2.0056 H 1 UNK 0.0622
135 C50 -5.3014 -11.1384 -0.5673 C.ar 1 UNK -0.0613
136 H57 -5.7458 -11.9771 -0.9724 H 1 UNK 0.0618
137 C51 -4.5048 -11.2518 0.5750 C.ar 1 UNK -0.0617
138 H58 -4.3592 -12.1750 1.0127 H 1 UNK 0.0618
139 C52 -3.9052 -10.1156 1.1250 C.ar 1 UNK -0.0613
140 H59 -3.3123 -10.2008 1.9653 H 1 UNK 0.0618
141 C53 -4.1083 -8.8642 0.5374 C.ar 1 UNK -0.0535
142 H60 -3.6762 -8.0233 0.9512 H 1 UNK 0.0622
143 C54 -3.8964 -5.3147 -0.9031 C.3 1 UNK 0.1226
144 H61 -4.6760 -4.7421 -0.5433 H 1 UNK 0.0993
145 C55 0.5221 -6.1472 1.9052 C.3 1 UNK -0.0195
146 H62 -0.2138 -6.0596 2.6770 H 1 UNK 0.0293
147 H63 1.3315 -6.7719 2.2205 H 1 UNK 0.0293
148 C56 -0.1465 -6.7794 0.6679 C.3 1 UNK -0.0443
149 H64 -0.7762 -6.0446 0.2113 H 1 UNK 0.0296
150 C57 -0.9840 -7.9986 1.0980 C.3 1 UNK -0.0626
151 H65 -0.3482 -8.7208 1.5661 H 1 UNK 0.0232
152 H66 -1.7389 -7.6868 1.7892 H 1 UNK 0.0232
153 H67 -1.4466 -8.4350 0.2375 H 1 UNK 0.0232
154 C58 0.9161 -7.2338 -0.3508 C.3 1 UNK -0.0626
155 H68 1.4947 -6.3897 -0.6632 H 1 UNK 0.0232
156 H69 1.5590 -7.9584 0.1036 H 1 UNK 0.0232
157 H70 0.4326 -7.6689 -1.2004 H 1 UNK 0.0232
158 C59 4.0901 -6.2432 -0.9461 C.3 1 UNK -0.0190
159 H71 3.9946 -5.3214 -1.4810 H 1 UNK 0.0291
160 H72 3.1911 -6.8232 -0.9650 H 1 UNK 0.0291
161 C60 5.2042 -7.0512 -1.6404 C.3 1 UNK -0.0198
162 H73 5.0470 -7.0370 -2.6987 H 1 UNK 0.0296
163 H74 6.1546 -6.6149 -1.4139 H 1 UNK 0.0296
164 C61 5.1755 -8.5063 -1.1383 C.3 1 UNK 0.0647
165 H75 4.9306 -8.5225 -0.0968 H 1 UNK 0.0655
166 H76 4.4386 -9.0585 -1.6833 H 1 UNK 0.0655
167 N15 6.4807 -9.1070 -1.3416 N.pl3 1 UNK -0.2761
168 H77 6.7908 -9.2937 -2.2571 H 1 UNK 0.2579
169 C62 7.2479 -9.4028 -0.3326 C.cat 1 UNK 0.3762
170 N16 8.4076 -9.9470 -0.5528 N.pl3 1 UNK -0.2893
171 H78 8.6976 -10.1314 -1.4754 H 1 UNK 0.2546
172 H79 8.9959 -10.1748 0.2030 H 1 UNK 0.2546
173 N17 6.8882 -9.1721 0.8485 N.pl3 1 UNK -0.1298
174 H80 7.4829 -9.4032 1.5982 H 1 UNK 0.3062
175 C63 7.2501 -6.1077 0.0969 C.3 1 UNK 0.0156
176 H81 6.8018 -6.5697 -0.7578 H 1 UNK 0.0465
177 H82 7.1217 -6.8061 0.8973 H 1 UNK 0.0465
178 C64 8.7384 -5.7651 -0.1067 C.3 1 UNK -0.0350
179 H83 9.0192 -5.9049 -1.1297 H 1 UNK 0.0281
180 H84 9.3460 -6.4050 0.4985 H 1 UNK 0.0281
181 C65 8.9417 -4.2937 0.3146 C.3 1 UNK -0.0242
182 H85 9.5248 -4.2353 1.2099 H 1 UNK 0.0288
183 H86 9.4588 -3.7612 -0.4561 H 1 UNK 0.0288
@<TRIPOS>BOND
1 5 1 1
2 139 137 ar
3 135 137 ar
4 94 92 1
5 141 139 ar
6 133 135 ar
7 96 94 1
8 90 92 1
9 158 161 1
10 181 178 1
11 118 116 1
12 109 111 1
13 68 65 1
14 161 164 1
15 175 178 1
16 148 154 1
17 148 150 1
18 145 148 1
19 108 118 1
20 108 109 1
21 105 108 1
22 132 141 ar
23 132 133 ar
24 129 132 1
25 82 85 1
26 85 98 1
27 71 74 1
28 74 80 1
29 120 123 1
30 123 143 1
31 116 113 1
32 111 113 1
33 86 96 1
34 85 86 1
35 87 90 1
36 86 87 1
37 59 68 1
38 56 59 1
39 17 158 1
40 17 19 1
41 23 145 1
42 23 25 1
43 35 105 1
44 35 37 1
45 47 82 1
46 47 49 1
47 53 71 1
48 53 55 1
49 29 120 1
50 29 31 1
51 41 100 1
52 41 43 1
53 12 181 1
54 12 9 1
55 62 65 1
56 56 57 1
57 20 23 1
58 20 21 1
59 32 35 1
60 32 33 1
61 44 47 1
62 44 45 1
63 50 53 1
64 50 51 1
65 26 29 1
66 26 27 1
67 38 41 1
68 38 39 1
69 15 17 1
70 169 173 2
71 169 170 1
72 80 78 1
73 76 78 1
74 8 5 1
75 9 8 2
76 164 167 1
77 167 169 1
78 98 88 1
79 87 88 1
80 75 76 1
81 74 75 1
82 124 126 1
83 123 124 1
84 59 61 1
85 61 62 2
86 19 20 2
87 25 26 2
88 37 38 2
89 49 50 2
90 55 56 2
91 31 32 2
92 43 44 2
93 128 129 1
94 143 128 1
95 126 128 1
96 14 175 1
97 14 12 1
98 14 15 am
99 100 103 1
100 113 114 1
101 62 63 1
102 9 10 1
103 15 16 2
104 1 4 1
105 1 3 1
106 1 2 1
107 154 157 1
108 154 156 1
109 154 155 1
110 150 153 1
111 150 152 1
112 150 151 1
113 5 7 1
114 5 6 1
115 137 138 1
116 139 140 1
117 135 136 1
118 94 95 1
119 92 93 1
120 161 163 1
121 161 162 1
122 178 180 1
123 178 179 1
124 141 142 1
125 133 134 1
126 96 97 1
127 90 91 1
128 158 160 1
129 158 159 1
130 181 183 1
131 181 182 1
132 118 119 1
133 109 110 1
134 116 117 1
135 111 112 1
136 68 70 1
137 68 69 1
138 65 67 1
139 65 66 1
140 164 166 1
141 164 165 1
142 175 177 1
143 175 176 1
144 145 147 1
145 145 146 1
146 105 107 1
147 105 106 1
148 82 84 1
149 82 83 1
150 71 73 1
151 71 72 1
152 120 122 1
153 120 121 1
154 98 99 1
155 80 81 1
156 129 131 1
157 129 130 1
158 143 144 1
159 100 102 1
160 100 101 1
161 76 77 1
162 126 127 1
163 148 149 1
164 59 60 1
165 17 18 1
166 23 24 1
167 35 36 1
168 47 48 1
169 53 54 1
170 29 30 1
171 41 42 1
172 12 13 1
173 173 174 1
174 170 172 1
175 170 171 1
176 78 79 1
177 167 168 1
178 88 89 1
179 124 125 1
180 103 104 1
181 114 115 1
182 63 64 1
183 57 58 1
184 21 22 1
185 33 34 1
186 45 46 1
187 51 52 1
188 27 28 1
189 39 40 1
190 10 11 1
@<TRIPOS>MOLECULE
FDBD01485
71 74 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.7757 -0.1579 -0.7564 O.3 1 UNK -0.4498
2 O1 -4.2611 -2.6730 0.7216 O.2 1 UNK -0.2934
3 O2 6.7225 1.7297 -1.0135 O.2 1 UNK -0.2927
4 O3 -4.9509 -0.0348 0.0014 O.2 1 UNK -0.2508
5 C -0.9899 -1.5569 0.1773 C.3 1 UNK 0.0179
6 C1 -0.3792 -0.3438 0.9165 C.3 1 UNK -0.0283
7 C2 1.1341 -0.4692 1.1319 C.3 1 UNK -0.0337
8 C3 1.8350 -0.6020 -0.2560 C.3 1 UNK -0.0288
9 C4 -2.4876 -1.1572 0.2168 C.3 1 UNK 0.1759
10 C5 -0.3368 -1.6251 -1.2129 C.3 1 UNK -0.0430
11 C6 3.4055 -0.6979 -0.1424 C.3 1 UNK -0.0072
12 C7 -1.2802 -0.1814 2.1375 C.3 1 UNK -0.0453
13 C8 1.1967 -1.7230 -1.1203 C.3 1 UNK -0.0485
14 C9 -2.6853 -0.5664 1.6308 C.3 1 UNK -0.0050
15 C10 1.6939 0.7421 1.8890 C.3 1 UNK -0.0459
16 C11 -0.7740 -2.9044 0.9203 C.3 1 UNK -0.0552
17 C12 3.9231 0.4259 0.7645 C.2 1 UNK -0.0601
18 C13 3.2011 0.6260 2.0760 C.3 1 UNK -0.0305
19 C14 4.0089 -0.5499 -1.5697 C.3 1 UNK -0.0367
20 C15 3.8603 -2.0486 0.4555 C.3 1 UNK -0.0556
21 C16 -3.4263 -2.2848 -0.0942 C.2 1 UNK 0.1741
22 C17 5.4998 -0.2507 -1.5736 C.3 1 UNK 0.0107
23 C18 4.9754 1.2065 0.4672 C.2 1 UNK -0.0194
24 C19 5.7911 0.9729 -0.7464 C.2 1 UNK 0.1561
25 C20 -3.2984 -2.9163 -1.4539 C.3 1 UNK -0.0020
26 C21 -4.0578 0.3220 -0.7548 C.2 1 UNK 0.3080
27 C22 -4.1899 1.3918 -1.8160 C.3 1 UNK 0.0450
28 C23 -3.1858 2.5323 -1.6497 C.3 1 UNK -0.0430
29 C24 -3.3295 3.2471 -0.3025 C.3 1 UNK -0.0528
30 C25 -2.3357 4.4025 -0.1803 C.3 1 UNK -0.0559
31 C26 -2.5030 5.1446 1.1361 C.3 1 UNK -0.0653
32 H -0.3808 0.5702 0.3602 H 1 UNK 0.0310
33 H1 1.3251 -1.3389 1.7252 H 1 UNK 0.0307
34 H2 1.6579 0.3107 -0.7856 H 1 UNK 0.0312
35 H3 -0.5950 -0.7428 -1.7605 H 1 UNK 0.0272
36 H4 -0.6968 -2.5035 -1.7066 H 1 UNK 0.0272
37 H5 -1.2673 0.8302 2.4858 H 1 UNK 0.0270
38 H6 -0.9637 -0.7862 2.9615 H 1 UNK 0.0270
39 H7 1.4508 -2.6692 -0.6901 H 1 UNK 0.0268
40 H8 1.5808 -1.6139 -2.1130 H 1 UNK 0.0268
41 H9 -3.1264 -1.2948 2.2787 H 1 UNK 0.0308
42 H10 -3.3381 0.2811 1.6111 H 1 UNK 0.0308
43 H11 1.2264 0.7998 2.8497 H 1 UNK 0.0271
44 H12 1.4902 1.6231 1.3169 H 1 UNK 0.0271
45 H13 -1.2290 -2.8553 1.8875 H 1 UNK 0.0237
46 H14 0.2746 -3.0881 1.0284 H 1 UNK 0.0237
47 H15 -1.2188 -3.6977 0.3567 H 1 UNK 0.0237
48 H16 3.4063 -0.2085 2.7135 H 1 UNK 0.0310
49 H17 3.5507 1.5403 2.5082 H 1 UNK 0.0310
50 H18 3.5024 0.2491 -2.0696 H 1 UNK 0.0278
51 H19 3.8766 -1.4892 -2.0647 H 1 UNK 0.0278
52 H20 3.4504 -2.1600 1.4376 H 1 UNK 0.0238
53 H21 4.9286 -2.0728 0.5101 H 1 UNK 0.0238
54 H22 3.5167 -2.8480 -0.1672 H 1 UNK 0.0238
55 H23 5.8229 -0.0815 -2.5795 H 1 UNK 0.0345
56 H24 6.0226 -1.0853 -1.1553 H 1 UNK 0.0345
57 H25 5.2205 1.9856 1.0981 H 1 UNK 0.0652
58 H26 -4.0182 -3.7020 -1.5514 H 1 UNK 0.0307
59 H27 -2.3136 -3.3185 -1.5692 H 1 UNK 0.0307
60 H28 -3.4725 -2.1775 -2.2081 H 1 UNK 0.0307
61 H29 -5.1782 1.7990 -1.7672 H 1 UNK 0.0377
62 H30 -3.9920 0.9291 -2.7603 H 1 UNK 0.0377
63 H31 -3.3410 3.2435 -2.4340 H 1 UNK 0.0270
64 H32 -2.2036 2.1099 -1.6910 H 1 UNK 0.0270
65 H33 -3.1483 2.5462 0.4854 H 1 UNK 0.0265
66 H34 -4.3207 3.6443 -0.2340 H 1 UNK 0.0265
67 H35 -2.4963 5.0861 -0.9876 H 1 UNK 0.0263
68 H36 -1.3455 3.9986 -0.2144 H 1 UNK 0.0263
69 H37 -3.4888 5.5571 1.1902 H 1 UNK 0.0230
70 H38 -1.7826 5.9335 1.1949 H 1 UNK 0.0230
71 H39 -2.3554 4.4655 1.9497 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 9 1
2 1 26 1
3 2 21 2
4 3 24 2
5 4 26 2
6 5 6 1
7 5 9 1
8 5 10 1
9 5 16 1
10 6 7 1
11 6 12 1
12 7 8 1
13 7 15 1
14 8 11 1
15 8 13 1
16 9 14 1
17 9 21 1
18 10 13 1
19 11 17 1
20 11 19 1
21 11 20 1
22 12 14 1
23 15 18 1
24 17 18 1
25 17 23 2
26 19 22 1
27 21 25 1
28 22 24 1
29 23 24 1
30 26 27 1
31 27 28 1
32 28 29 1
33 29 30 1
34 30 31 1
35 6 32 1
36 7 33 1
37 8 34 1
38 10 35 1
39 10 36 1
40 12 37 1
41 12 38 1
42 13 39 1
43 13 40 1
44 14 41 1
45 14 42 1
46 15 43 1
47 15 44 1
48 16 45 1
49 16 46 1
50 16 47 1
51 18 48 1
52 18 49 1
53 19 50 1
54 19 51 1
55 20 52 1
56 20 53 1
57 20 54 1
58 22 55 1
59 22 56 1
60 23 57 1
61 25 58 1
62 25 59 1
63 25 60 1
64 27 61 1
65 27 62 1
66 28 63 1
67 28 64 1
68 29 65 1
69 29 66 1
70 30 67 1
71 30 68 1
72 31 69 1
73 31 70 1
74 31 71 1
@<TRIPOS>MOLECULE
FDBD01486
173 178 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S -2.6253 0.3554 -0.0154 S.3 1 UNK -0.0907
2 S1 -0.2241 0.7683 1.3934 S.3 1 UNK -0.0907
3 O -3.9239 -5.2666 2.0380 O.2 1 UNK -0.2738
4 O1 -0.8578 -5.1361 -1.6053 O.2 1 UNK -0.2738
5 O2 -5.0664 -2.3174 -1.5963 O.2 1 UNK -0.2738
6 O3 4.0155 -3.5429 -0.5150 O.2 1 UNK -0.2738
7 O4 2.1289 0.9328 -1.5702 O.2 1 UNK -0.2737
8 O5 -7.5489 0.0076 0.8030 O.2 1 UNK -0.2737
9 O6 -10.1807 2.7391 -1.4147 O.3 1 UNK -0.3897
10 O7 4.9956 1.3070 0.9235 O.2 1 UNK -0.2696
11 O8 -6.7167 4.4147 -0.1356 O.2 1 UNK -0.2739
12 O9 8.8190 0.8427 -0.3859 O.3 1 UNK -0.3918
13 N -1.0740 -4.9592 0.6334 N.am 1 UNK -0.3025
14 N1 -4.0568 -4.6650 -0.1335 N.am 1 UNK -0.3022
15 N2 1.8114 -3.9291 -0.4342 N.am 1 UNK -0.3025
16 N3 -5.3964 -1.5460 0.5035 N.am 1 UNK -0.3017
17 N4 2.5741 -0.7208 -0.0932 N.am 1 UNK -0.3024
18 N5 -2.0993 -2.3922 0.5741 N.4 1 UNK 0.2296
19 N6 -6.7536 1.7512 -0.3953 N.am 1 UNK -0.3003
20 N7 3.2549 2.6306 0.3470 N.am 1 UNK -0.2986
21 N8 -2.9754 -11.2960 1.1733 N.4 1 UNK 0.2185
22 N9 5.2650 3.8744 -1.3254 N.4 1 UNK 0.2274
23 N10 -8.9212 4.6573 0.2884 N.am 1 UNK -0.3277
24 C -2.1326 -5.9555 0.6611 C.3 1 UNK 0.0994
25 C1 -5.3092 -3.9544 0.0845 C.3 1 UNK 0.1017
26 C2 -1.8246 -7.0336 1.7193 C.3 1 UNK -0.0258
27 C3 -6.5320 -4.7183 -0.4632 C.3 1 UNK -0.0197
28 C4 0.4382 -3.4543 -0.5679 C.3 1 UNK 0.0999
29 C5 -2.7898 -8.2189 1.5373 C.3 1 UNK -0.0461
30 C6 0.1477 -2.5886 -1.8147 C.3 1 UNK -0.0179
31 C7 -3.4501 -5.2658 0.9129 C.2 1 UNK 0.2340
32 C8 -0.5476 -4.5976 -0.5543 C.2 1 UNK 0.2340
33 C9 -1.0016 -1.5957 -1.5312 C.3 1 UNK 0.0092
34 C10 -2.4434 -9.3203 2.5556 C.3 1 UNK -0.0126
35 C11 -5.2511 -2.5313 -0.4088 C.2 1 UNK 0.2342
36 C12 2.6969 -1.7106 -1.1575 C.3 1 UNK 0.0997
37 C13 -6.6752 -6.0599 0.2793 C.3 1 UNK -0.0605
38 C14 -6.3835 -4.9800 -1.9744 C.3 1 UNK -0.0605
39 C15 -0.5478 -0.5988 -0.4513 C.3 1 UNK 0.0097
40 C16 2.8776 -3.1293 -0.6721 C.2 1 UNK 0.2340
41 C17 -5.3103 -0.1575 0.0763 C.3 1 UNK 0.1091
42 C18 3.8098 -1.3256 -2.1608 C.3 1 UNK -0.0231
43 C19 -2.2073 -2.3434 -0.9037 C.3 1 UNK -0.0300
44 C20 -3.3829 -10.5252 2.3577 C.3 1 UNK -0.0354
45 C21 -1.3257 -1.2434 1.0687 C.3 1 UNK -0.0193
46 C22 2.2879 1.5957 0.6761 C.3 1 UNK 0.1093
47 C23 -4.2360 0.6151 0.8688 C.3 1 UNK 0.0309
48 C24 -0.6594 1.1927 -0.8681 C.3 1 UNK -0.0447
49 C25 2.3178 0.5652 -0.4215 C.2 1 UNK 0.2348
50 C26 -6.6365 0.5428 0.1936 C.2 1 UNK 0.2348
51 C27 4.9432 -0.5199 -1.4913 C.3 1 UNK -0.0387
52 C28 -2.1930 -0.0987 2.2283 C.3 1 UNK -0.0094
53 C29 0.8709 2.1739 0.8788 C.3 1 UNK 0.0309
54 C30 -8.0217 2.4584 -0.3148 C.3 1 UNK 0.1250
55 C31 -1.5298 2.3572 0.2854 C.3 1 UNK -0.0524
56 C32 -2.2689 1.7173 1.8498 C.3 1 UNK -0.0480
57 C33 5.5510 3.4182 0.0491 C.3 1 UNK 0.0534
58 C34 -8.8661 2.2009 -1.5802 C.3 1 UNK 0.0792
59 C35 5.8198 0.1392 -2.5735 C.3 1 UNK -0.0478
60 C36 5.8126 -1.4363 -0.6073 C.3 1 UNK -0.0478
61 C37 4.5707 2.3619 0.4818 C.2 1 UNK 0.2618
62 C38 5.4650 4.5732 1.0712 C.3 1 UNK 0.0017
63 C39 -7.8340 3.9302 -0.0461 C.2 1 UNK 0.2334
64 C40 6.0388 5.8935 0.5228 C.3 1 UNK -0.0352
65 C41 6.9325 0.9688 -1.9027 C.3 1 UNK -0.0266
66 C42 6.9382 -0.6210 0.0592 C.3 1 UNK -0.0266
67 C43 -8.1968 2.8285 -2.8182 C.3 1 UNK -0.0367
68 C44 7.8064 0.0570 -1.0190 C.3 1 UNK 0.0553
69 C45 6.4125 6.8145 1.7006 C.3 1 UNK -0.0469
70 C46 4.9782 6.5892 -0.3550 C.3 1 UNK -0.0497
71 C47 6.9819 8.1392 1.1564 C.3 1 UNK -0.0380
72 C48 5.9280 8.8344 0.2684 C.3 1 UNK -0.0382
73 C49 5.5449 7.9124 -0.9055 C.3 1 UNK -0.0497
74 C50 7.3585 9.0613 2.3326 C.3 1 UNK -0.0499
75 C51 6.5011 10.1562 -0.2793 C.3 1 UNK -0.0500
76 C52 7.9292 10.3865 1.7890 C.3 1 UNK -0.0528
77 C53 6.8819 11.0805 0.8946 C.3 1 UNK -0.0528
78 H -10.5972 2.3409 -0.6344 H 1 UNK 0.2099
79 H1 9.3667 1.2704 -1.0626 H 1 UNK 0.2098
80 H2 -0.7465 -4.5547 1.4691 H 1 UNK 0.1495
81 H3 -3.6574 -4.7069 -1.0324 H 1 UNK 0.1495
82 H4 1.9679 -4.8622 -0.1619 H 1 UNK 0.1495
83 H5 -5.5592 -1.7652 1.4494 H 1 UNK 0.1495
84 H6 2.6763 -0.9852 0.8496 H 1 UNK 0.1495
85 H7 -1.6315 -3.2560 0.8487 H 1 UNK 0.2016
86 H8 -3.0362 -2.3585 0.9761 H 1 UNK 0.2016
87 H9 -5.9904 2.1490 -0.8733 H 1 UNK 0.1496
88 H10 2.9546 3.5133 0.0309 H 1 UNK 0.1497
89 H11 -3.6036 -12.0904 1.0520 H 1 UNK 0.1994
90 H12 -2.0210 -11.6333 1.2990 H 1 UNK 0.1994
91 H13 -3.0190 -10.6989 0.3475 H 1 UNK 0.1994
92 H14 5.3321 3.0841 -1.9668 H 1 UNK 0.2002
93 H15 5.9416 4.5888 -1.5942 H 1 UNK 0.2002
94 H16 4.3238 4.2655 -1.3649 H 1 UNK 0.2002
95 H17 -8.8322 5.6208 0.4701 H 1 UNK 0.1450
96 H18 -9.8030 4.2240 0.3506 H 1 UNK 0.1450
97 H19 -2.1940 -6.4567 -0.2823 H 1 UNK 0.0594
98 H20 -5.4439 -3.9046 1.1448 H 1 UNK 0.0597
99 H21 -1.9488 -6.6191 2.6979 H 1 UNK 0.0288
100 H22 -0.8164 -7.3722 1.6017 H 1 UNK 0.0288
101 H23 -7.4050 -4.1200 -0.3059 H 1 UNK 0.0318
102 H24 0.3170 -2.8219 0.2867 H 1 UNK 0.0595
103 H25 -2.6951 -8.6075 0.5449 H 1 UNK 0.0268
104 H26 -3.7953 -7.8890 1.6953 H 1 UNK 0.0268
105 H27 -0.1305 -3.2256 -2.6281 H 1 UNK 0.0292
106 H28 1.0288 -2.0347 -2.0631 H 1 UNK 0.0292
107 H29 -1.2630 -1.1198 -2.4532 H 1 UNK 0.0358
108 H30 -2.5608 -8.9370 3.5477 H 1 UNK 0.0317
109 H31 -1.4307 -9.6329 2.4084 H 1 UNK 0.0317
110 H32 1.7529 -1.6957 -1.6610 H 1 UNK 0.0594
111 H33 -5.7991 -6.6524 0.1174 H 1 UNK 0.0233
112 H34 -7.5325 -6.5825 -0.0905 H 1 UNK 0.0233
113 H35 -6.7935 -5.8769 1.3269 H 1 UNK 0.0233
114 H36 -5.5136 -5.5781 -2.1490 H 1 UNK 0.0233
115 H37 -6.2846 -4.0476 -2.4898 H 1 UNK 0.0233
116 H38 -7.2492 -5.4961 -2.3338 H 1 UNK 0.0233
117 H39 0.5136 -0.5593 -0.3217 H 1 UNK 0.0360
118 H40 -5.0257 -0.1718 -0.9551 H 1 UNK 0.0603
119 H41 3.3804 -0.7332 -2.9416 H 1 UNK 0.0290
120 H42 4.2323 -2.2298 -2.5465 H 1 UNK 0.0290
121 H43 -3.1102 -1.8352 -1.1708 H 1 UNK 0.0817
122 H44 -2.2140 -3.3466 -1.2757 H 1 UNK 0.0817
123 H45 -3.3379 -11.1545 3.2219 H 1 UNK 0.0813
124 H46 -4.3824 -10.1700 2.2170 H 1 UNK 0.0813
125 H47 -0.5720 -1.4977 1.7844 H 1 UNK 0.0853
126 H48 2.5515 1.1410 1.6082 H 1 UNK 0.0603
127 H49 -4.4771 1.6572 0.8962 H 1 UNK 0.0407
128 H50 -4.1796 0.2663 1.8788 H 1 UNK 0.0407
129 H51 -1.1593 1.2604 -1.8117 H 1 UNK 0.0270
130 H52 0.3586 1.5199 -0.8284 H 1 UNK 0.0270
131 H53 4.5057 0.2362 -0.8734 H 1 UNK 0.0301
132 H54 -1.7111 -0.1970 3.1786 H 1 UNK 0.0320
133 H55 -3.2152 -0.4081 2.1632 H 1 UNK 0.0320
134 H56 0.8866 2.9248 1.6409 H 1 UNK 0.0407
135 H57 0.5118 2.6259 -0.0221 H 1 UNK 0.0407
136 H58 -8.5617 2.0703 0.5234 H 1 UNK 0.0621
137 H59 -2.3249 2.8078 -0.2711 H 1 UNK 0.0265
138 H60 -0.7456 3.0002 0.6267 H 1 UNK 0.0265
139 H61 -1.7772 2.2227 2.6546 H 1 UNK 0.0267
140 H62 -3.3154 1.9019 1.7244 H 1 UNK 0.0267
141 H63 6.5464 3.0263 0.0290 H 1 UNK 0.0949
142 H64 -8.9355 1.1434 -1.7276 H 1 UNK 0.0614
143 H65 5.2148 0.7798 -3.1805 H 1 UNK 0.0269
144 H66 6.2617 -0.6202 -3.1842 H 1 UNK 0.0269
145 H67 6.2444 -2.2055 -1.2129 H 1 UNK 0.0269
146 H68 5.1992 -1.8716 0.1537 H 1 UNK 0.0269
147 H69 6.0152 4.2978 1.9466 H 1 UNK 0.0328
148 H70 4.4304 4.7357 1.2903 H 1 UNK 0.0328
149 H71 6.9097 5.6894 -0.0643 H 1 UNK 0.0303
150 H72 6.4900 1.7317 -1.2968 H 1 UNK 0.0290
151 H73 7.5429 1.4163 -2.6591 H 1 UNK 0.0290
152 H74 7.5488 -1.2742 0.6469 H 1 UNK 0.0290
153 H75 6.5045 0.1306 0.6852 H 1 UNK 0.0290
154 H76 -8.1208 3.8874 -2.6843 H 1 UNK 0.0255
155 H77 -8.7864 2.6202 -3.6865 H 1 UNK 0.0255
156 H78 -7.2184 2.4137 -2.9435 H 1 UNK 0.0255
157 H79 8.2592 -0.6958 -1.6299 H 1 UNK 0.0593
158 H80 7.1488 6.3334 2.3099 H 1 UNK 0.0271
159 H81 5.5403 7.0154 2.2869 H 1 UNK 0.0271
160 H82 4.1078 6.7926 0.2332 H 1 UNK 0.0268
161 H83 4.7189 5.9483 -1.1716 H 1 UNK 0.0268
162 H84 7.8546 7.9349 0.5720 H 1 UNK 0.0304
163 H85 5.0567 9.0410 0.8541 H 1 UNK 0.0303
164 H86 4.8046 8.3934 -1.5101 H 1 UNK 0.0268
165 H87 6.4125 7.7099 -1.4981 H 1 UNK 0.0268
166 H88 8.0950 8.5795 2.9411 H 1 UNK 0.0268
167 H89 6.4864 9.2639 2.9185 H 1 UNK 0.0268
168 H90 5.7650 10.6384 -0.8879 H 1 UNK 0.0268
169 H91 7.3717 9.9500 -0.8661 H 1 UNK 0.0268
170 H92 8.8090 10.1848 1.2143 H 1 UNK 0.0265
171 H93 8.1729 11.0284 2.6097 H 1 UNK 0.0265
172 H94 6.0085 11.2974 1.4734 H 1 UNK 0.0265
173 H95 7.2942 11.9893 0.5087 H 1 UNK 0.0265
@<TRIPOS>BOND
1 2 1 1
2 1 47 1
3 53 2 1
4 31 3 2
5 32 4 2
6 35 5 2
7 40 6 2
8 49 7 2
9 50 8 2
10 58 9 1
11 61 10 2
12 63 11 2
13 68 12 1
14 13 24 1
15 32 13 am
16 14 25 1
17 31 14 am
18 15 28 1
19 40 15 am
20 16 35 am
21 41 16 1
22 36 17 1
23 17 49 am
24 43 18 1
25 18 45 1
26 50 19 am
27 19 54 1
28 46 20 1
29 20 61 am
30 44 21 1
31 57 22 1
32 63 23 am
33 24 26 1
34 24 31 1
35 25 27 1
36 25 35 1
37 26 29 1
38 27 37 1
39 27 38 1
40 28 30 1
41 28 32 1
42 29 34 1
43 30 33 1
44 33 39 1
45 33 43 1
46 34 44 1
47 36 40 1
48 42 36 1
49 39 45 1
50 39 48 1
51 47 41 1
52 41 50 1
53 51 42 1
54 45 52 1
55 49 46 1
56 46 53 1
57 48 55 1
58 59 51 1
59 51 60 1
60 52 56 1
61 54 58 1
62 54 63 1
63 55 56 1
64 61 57 1
65 57 62 1
66 58 67 1
67 65 59 1
68 60 66 1
69 62 64 1
70 64 69 1
71 64 70 1
72 65 68 1
73 66 68 1
74 69 71 1
75 70 73 1
76 71 72 1
77 71 74 1
78 72 73 1
79 72 75 1
80 74 76 1
81 75 77 1
82 76 77 1
83 9 78 1
84 12 79 1
85 13 80 1
86 14 81 1
87 15 82 1
88 16 83 1
89 17 84 1
90 18 85 1
91 18 86 1
92 19 87 1
93 20 88 1
94 21 89 1
95 21 90 1
96 21 91 1
97 22 92 1
98 22 93 1
99 22 94 1
100 23 95 1
101 23 96 1
102 24 97 1
103 25 98 1
104 26 99 1
105 26 100 1
106 27 101 1
107 28 102 1
108 29 103 1
109 29 104 1
110 30 105 1
111 30 106 1
112 33 107 1
113 34 108 1
114 34 109 1
115 36 110 1
116 37 111 1
117 37 112 1
118 37 113 1
119 38 114 1
120 38 115 1
121 38 116 1
122 39 117 1
123 41 118 1
124 42 119 1
125 42 120 1
126 43 121 1
127 43 122 1
128 44 123 1
129 44 124 1
130 45 125 1
131 46 126 1
132 47 127 1
133 47 128 1
134 48 129 1
135 48 130 1
136 51 131 1
137 52 132 1
138 52 133 1
139 53 134 1
140 53 135 1
141 54 136 1
142 55 137 1
143 55 138 1
144 56 139 1
145 56 140 1
146 57 141 1
147 58 142 1
148 59 143 1
149 59 144 1
150 60 145 1
151 60 146 1
152 62 147 1
153 62 148 1
154 64 149 1
155 65 150 1
156 65 151 1
157 66 152 1
158 66 153 1
159 67 154 1
160 67 155 1
161 67 156 1
162 68 157 1
163 69 158 1
164 69 159 1
165 70 160 1
166 70 161 1
167 71 162 1
168 72 163 1
169 73 164 1
170 73 165 1
171 74 166 1
172 74 167 1
173 75 168 1
174 75 169 1
175 76 170 1
176 76 171 1
177 77 172 1
178 77 173 1
@<TRIPOS>MOLECULE
FDBD01487
8 7 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.8126 0.0555 1.1125 O.3 1 UNK -0.3454
2 H 0.3718 0.2484 1.9165 H 1 UNK 0.2149
3 C 0.1276 0.1377 -0.0911 C.3 1 UNK 0.2666
4 H1 -0.2309 1.1367 -0.2269 H 1 UNK 0.1251
5 O1 0.8857 -0.1540 -1.0227 O.3 1 UNK -0.3454
6 H2 1.6628 0.3486 -1.1693 H 1 UNK 0.2149
7 O2 -0.9466 -0.7412 -0.0740 O.3 1 UNK -0.3454
8 H3 -1.6144 -0.6522 0.5772 H 1 UNK 0.2149
@<TRIPOS>BOND
1 1 3 1
2 3 7 1
3 3 5 1
4 1 2 1
5 7 8 1
6 5 6 1
7 3 4 1
@<TRIPOS>MOLECULE
FDBD01488
55 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.0122 0.5720 1.0581 O.3 1 UNK -0.4525
2 O1 0.3730 2.7125 0.2875 O.2 1 UNK -0.2508
3 N 0.8853 -3.5667 1.0729 N.4 1 UNK 0.2312
4 C 0.2722 0.0514 -0.2494 C.3 1 UNK 0.1496
5 C1 0.1106 -1.5214 -0.1655 C.3 1 UNK 0.0407
6 C2 -0.7508 0.6862 -1.2452 C.3 1 UNK 0.0172
7 C3 1.0596 -2.1252 0.9066 C.3 1 UNK -0.0257
8 C4 1.7066 0.4266 -0.6582 C.ar 1 UNK -0.0035
9 C5 0.3400 -2.2199 -1.5207 C.3 1 UNK -0.0535
10 C6 -2.2115 0.3950 -0.9585 C.ar 1 UNK -0.0432
11 C7 2.6568 0.5346 0.3259 C.ar 1 UNK -0.0548
12 C8 1.9704 0.6367 -1.9883 C.ar 1 UNK -0.0548
13 C9 0.0779 1.9280 1.1786 C.2 1 UNK 0.3077
14 C10 -0.4625 -3.8672 1.5556 C.3 1 UNK -0.0433
15 C11 1.8882 -4.1010 1.9940 C.3 1 UNK -0.0433
16 C12 -2.7976 -0.7223 -1.5237 C.ar 1 UNK -0.0584
17 C13 -2.9201 1.2537 -0.1389 C.ar 1 UNK -0.0584
18 C14 3.9576 0.8752 -0.0450 C.ar 1 UNK -0.0614
19 C15 3.2713 0.9773 -2.3592 C.ar 1 UNK -0.0614
20 C16 -0.2491 2.3106 2.6030 C.3 1 UNK 0.0421
21 C17 4.2648 1.0965 -1.3876 C.ar 1 UNK -0.0617
22 C18 -4.1408 -0.9905 -1.2600 C.ar 1 UNK -0.0615
23 C19 -4.2632 0.9854 0.1249 C.ar 1 UNK -0.0615
24 C20 -4.8735 -0.1367 -0.4357 C.ar 1 UNK -0.0617
25 C21 -0.1532 3.8093 2.8287 C.3 1 UNK -0.0552
26 H 1.0104 -4.0131 0.1644 H 1 UNK 0.2028
27 H1 -0.9050 -1.7003 0.1198 H 1 UNK 0.0392
28 H2 -0.5280 0.3185 -2.2250 H 1 UNK 0.0355
29 H3 -0.6383 1.7455 -1.1447 H 1 UNK 0.0355
30 H4 2.0709 -1.9351 0.6134 H 1 UNK 0.0818
31 H5 0.8228 -1.6630 1.8421 H 1 UNK 0.0818
32 H6 1.3496 -2.0610 -1.8374 H 1 UNK 0.0236
33 H7 -0.3304 -1.8140 -2.2492 H 1 UNK 0.0236
34 H8 0.1600 -3.2694 -1.4160 H 1 UNK 0.0236
35 H9 2.4151 0.3681 1.3153 H 1 UNK 0.0622
36 H10 1.2252 0.5451 -2.6964 H 1 UNK 0.0622
37 H11 -0.6109 -3.4057 2.5095 H 1 UNK 0.0777
38 H12 -0.5796 -4.9266 1.6499 H 1 UNK 0.0777
39 H13 -1.1828 -3.4892 0.8605 H 1 UNK 0.0777
40 H14 1.7711 -3.6426 2.9537 H 1 UNK 0.0777
41 H15 2.8671 -3.8919 1.6159 H 1 UNK 0.0777
42 H16 1.7600 -5.1593 2.0862 H 1 UNK 0.0777
43 H17 -2.2488 -1.3494 -2.1324 H 1 UNK 0.0620
44 H18 -2.4616 2.0819 0.2721 H 1 UNK 0.0620
45 H19 4.6928 0.9635 0.6739 H 1 UNK 0.0618
46 H20 3.4986 1.1411 -3.3525 H 1 UNK 0.0618
47 H21 0.4382 1.8183 3.2589 H 1 UNK 0.0375
48 H22 -1.2571 2.0115 2.8012 H 1 UNK 0.0375
49 H23 5.2272 1.3484 -1.6620 H 1 UNK 0.0618
50 H24 -4.5924 -1.8206 -1.6748 H 1 UNK 0.0618
51 H25 -4.8054 1.6170 0.7348 H 1 UNK 0.0618
52 H26 -5.8673 -0.3351 -0.2405 H 1 UNK 0.0618
53 H27 0.8476 4.1356 2.6368 H 1 UNK 0.0235
54 H28 -0.4138 4.0348 3.8417 H 1 UNK 0.0235
55 H29 -0.8258 4.3135 2.1667 H 1 UNK 0.0235
@<TRIPOS>BOND
1 1 4 1
2 1 13 1
3 2 13 2
4 3 7 1
5 3 14 1
6 3 15 1
7 4 5 1
8 4 6 1
9 4 8 1
10 5 7 1
11 5 9 1
12 6 10 1
13 8 11 ar
14 8 12 ar
15 10 16 ar
16 10 17 ar
17 11 18 ar
18 12 19 ar
19 13 20 1
20 16 22 ar
21 17 23 ar
22 18 21 ar
23 19 21 ar
24 20 25 1
25 22 24 ar
26 23 24 ar
27 3 26 1
28 5 27 1
29 6 28 1
30 6 29 1
31 7 30 1
32 7 31 1
33 9 32 1
34 9 33 1
35 9 34 1
36 11 35 1
37 12 36 1
38 14 37 1
39 14 38 1
40 14 39 1
41 15 40 1
42 15 41 1
43 15 42 1
44 16 43 1
45 17 44 1
46 18 45 1
47 19 46 1
48 20 47 1
49 20 48 1
50 21 49 1
51 22 50 1
52 23 51 1
53 24 52 1
54 25 53 1
55 25 54 1
56 25 55 1
@<TRIPOS>MOLECULE
FDBD01489
25 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -0.0005 2.5494 0.0013 Cl 1 UNK -0.0797
2 O -4.0369 -0.9574 0.0028 O.2 1 UNK -0.2686
3 O1 4.0370 -0.9577 0.0002 O.2 1 UNK -0.2686
4 O2 -6.0108 0.6815 0.0032 O.co2 1 UNK -0.5405
5 O3 6.0111 0.6810 0.0011 O.co2 1 UNK -0.5405
6 O4 -4.5798 2.4629 -0.0031 O.co2 1 UNK -0.5405
7 O5 4.5804 2.4626 0.0022 O.co2 1 UNK -0.5405
8 N -2.4384 0.7810 -0.0012 N.am 1 UNK -0.2792
9 N1 2.4387 0.7809 -0.0011 N.am 1 UNK -0.2792
10 N2 -0.0012 -4.5668 0.0004 N.1 1 UNK -0.1909
11 C -1.2079 0.1164 -0.0017 C.ar 1 UNK 0.0552
12 C1 1.2080 0.1164 -0.0019 C.ar 1 UNK 0.0552
13 C2 0.0001 0.8138 -0.0023 C.ar 1 UNK 0.0833
14 C3 -1.2079 -1.2785 -0.0006 C.ar 1 UNK -0.0215
15 C4 1.2081 -1.2785 -0.0010 C.ar 1 UNK -0.0215
16 C5 0.0001 -1.9759 -0.0004 C.ar 1 UNK 0.0554
17 C6 -3.7104 0.2184 0.0006 C.2 1 UNK 0.2636
18 C7 3.7106 0.2181 0.0003 C.2 1 UNK 0.2636
19 C8 -0.0007 -3.4049 0.0000 C.1 1 UNK 0.0993
20 C9 -4.8042 1.2689 0.0005 C.2 1 UNK 0.1277
21 C10 4.8047 1.2685 0.0007 C.2 1 UNK 0.1277
22 H -2.3996 1.7647 -0.0022 H 1 UNK 0.1552
23 H1 2.4001 1.7646 -0.0016 H 1 UNK 0.1552
24 H2 -2.1016 -1.7945 0.0001 H 1 UNK 0.0649
25 H3 2.1019 -1.7945 -0.0008 H 1 UNK 0.0649
@<TRIPOS>BOND
1 1 13 1
2 2 17 2
3 3 18 2
4 4 20 ar
5 5 21 ar
6 6 20 ar
7 7 21 ar
8 8 11 1
9 8 17 am
10 9 12 1
11 9 18 am
12 10 19 3
13 11 13 ar
14 11 14 ar
15 12 13 ar
16 12 15 ar
17 14 16 ar
18 15 16 ar
19 16 19 1
20 17 20 1
21 18 21 1
22 8 22 1
23 9 23 1
24 14 24 1
25 15 25 1
@<TRIPOS>MOLECULE
FDBD01490
23 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.5102 -0.0004 -0.2001 S.O2 1 UNK 0.0559
2 O 2.9064 -1.2609 -0.8124 O.2 1 UNK -0.1533
3 O1 2.9103 1.2586 -0.8129 O.2 1 UNK -0.1533
4 N 3.0125 0.0008 1.4331 N.3 1 UNK -0.2035
5 N1 -4.1799 -0.0010 -0.8487 N.4 1 UNK 0.2218
6 C 0.7742 0.0002 -0.0143 C.ar 1 UNK 0.1050
7 C1 -1.9998 0.0006 0.2817 C.ar 1 UNK -0.0029
8 C2 0.0807 1.2082 0.0588 C.ar 1 UNK -0.0349
9 C3 0.0807 -1.2076 0.0605 C.ar 1 UNK -0.0349
10 C4 -1.3063 1.2085 0.2070 C.ar 1 UNK -0.0517
11 C5 -1.3063 -1.2075 0.2085 C.ar 1 UNK -0.0517
12 C6 -3.4828 0.0006 0.4387 C.3 1 UNK -0.0094
13 H 4.0316 0.0006 1.4754 H 1 UNK 0.1442
14 H1 2.6526 -0.8316 1.9001 H 1 UNK 0.1442
15 H2 -5.1874 -0.0009 -0.6898 H 1 UNK 0.1997
16 H3 -3.9189 -0.8344 -1.3757 H 1 UNK 0.1997
17 H4 -3.9191 0.8312 -1.3776 H 1 UNK 0.1997
18 H5 0.5938 2.1019 0.0032 H 1 UNK 0.0637
19 H6 0.5938 -2.1014 0.0063 H 1 UNK 0.0637
20 H7 -1.8193 2.1023 0.2614 H 1 UNK 0.0623
21 H8 -1.8194 -2.1012 0.2638 H 1 UNK 0.0623
22 H9 -3.7704 -0.8724 0.9864 H 1 UNK 0.0866
23 H10 -3.7562 0.8960 0.9568 H 1 UNK 0.0866
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 4 1
4 1 6 1
5 5 12 1
6 6 8 ar
7 6 9 ar
8 7 10 ar
9 7 11 ar
10 7 12 1
11 8 10 ar
12 9 11 ar
13 4 13 1
14 4 14 1
15 5 15 1
16 5 16 1
17 5 17 1
18 8 18 1
19 9 19 1
20 10 20 1
21 11 21 1
22 12 22 1
23 12 23 1
@<TRIPOS>MOLECULE
FDBD01491
70 71 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P 4.6827 3.9354 2.5741 P.3 1 UNK 0.5322
2 O 4.4555 2.6422 1.8679 O.2 1 UNK -0.2224
3 O1 5.1252 5.3756 2.0352 O.3 1 UNK -0.1145
4 O2 6.1896 3.6269 2.1338 O.3 1 UNK -0.1145
5 O3 3.3876 4.3531 1.7338 O.3 1 UNK -0.2788
6 C 2.0738 4.1463 2.2595 C.3 1 UNK 0.0862
7 H 1.9667 3.1329 2.5858 H 1 UNK 0.0616
8 H1 1.9124 4.7983 3.0924 H 1 UNK 0.0616
9 C1 1.0568 4.4503 1.1652 C.ar 1 UNK 0.0085
10 C2 0.0821 5.4288 1.3720 C.ar 1 UNK 0.0339
11 H2 0.0633 5.9531 2.2607 H 1 UNK 0.0833
12 N -0.8355 5.6940 0.4185 N.ar 1 UNK -0.2562
13 C3 -0.8344 5.0398 -0.7616 C.ar 1 UNK 0.0799
14 C4 -1.8978 5.3655 -1.8060 C.3 1 UNK -0.0188
15 H3 -1.4244 5.7106 -2.7014 H 1 UNK 0.0294
16 H4 -2.4683 4.4860 -2.0204 H 1 UNK 0.0294
17 H5 -2.5465 6.1282 -1.4287 H 1 UNK 0.0294
18 C5 0.1331 4.0676 -1.0268 C.ar 1 UNK 0.1463
19 O4 0.1500 3.4083 -2.2510 O.3 1 UNK -0.5045
20 H6 0.8013 2.7571 -2.4234 H 1 UNK 0.2922
21 C6 1.0823 3.7594 -0.0486 C.ar 1 UNK 0.0469
22 C7 2.1223 2.6718 -0.3067 C.3 1 UNK -0.0012
23 H7 2.7465 2.5527 0.5541 H 1 UNK 0.0869
24 H8 2.7313 2.9470 -1.1424 H 1 UNK 0.0869
25 N1 1.4240 1.4113 -0.5973 N.4 1 UNK 0.2504
26 H9 0.7433 1.5837 -1.3371 H 1 UNK 0.2045
27 C8 0.7100 0.9318 0.5963 C.3 1 UNK 0.0720
28 H10 0.8442 -0.1261 0.6840 H 1 UNK 0.0934
29 H11 1.1017 1.4209 1.4636 H 1 UNK 0.0934
30 C9 -0.7567 1.2339 0.4748 C.2 1 UNK 0.3997
31 O5 -1.2672 1.2657 -0.6774 O.co2 1 UNK -0.2403
32 O6 -1.4051 1.4431 1.5350 O.co2 1 UNK -0.2403
33 C10 2.3757 0.3933 -1.0614 C.3 1 UNK 0.0101
34 H12 3.1551 0.8591 -1.6275 H 1 UNK 0.0868
35 H13 2.8044 -0.1075 -0.2186 H 1 UNK 0.0868
36 C11 1.6304 -0.6267 -1.9440 C.3 1 UNK 0.0101
37 H14 2.3356 -1.3402 -2.3163 H 1 UNK 0.0868
38 H15 1.1603 -0.1118 -2.7556 H 1 UNK 0.0868
39 N2 0.6053 -1.3369 -1.1639 N.4 1 UNK 0.2504
40 H16 0.0516 -0.7008 -0.5902 H 1 UNK 0.2045
41 C12 -0.3042 -2.0075 -2.1078 C.3 1 UNK 0.0720
42 H17 -0.4651 -1.3577 -2.9426 H 1 UNK 0.0934
43 H18 0.1395 -2.9278 -2.4257 H 1 UNK 0.0934
44 C13 -1.6333 -2.2990 -1.4689 C.2 1 UNK 0.3997
45 O7 -2.1476 -3.4320 -1.6681 O.co2 1 UNK -0.2403
46 O8 -2.1654 -1.4032 -0.7604 O.co2 1 UNK -0.2403
47 C14 1.2758 -2.2815 -0.2538 C.3 1 UNK -0.0012
48 H19 1.9056 -2.9112 -0.8469 H 1 UNK 0.0869
49 H20 1.8394 -1.7237 0.4646 H 1 UNK 0.0869
50 C15 0.2902 -3.1815 0.4896 C.ar 1 UNK 0.0469
51 C16 -0.4408 -2.6945 1.5752 C.ar 1 UNK 0.1463
52 C17 -1.3505 -3.5362 2.2216 C.ar 1 UNK 0.0799
53 C18 -2.1661 -3.0147 3.3999 C.3 1 UNK -0.0188
54 H21 -1.5048 -2.7004 4.1801 H 1 UNK 0.0294
55 H22 -2.7621 -2.1850 3.0817 H 1 UNK 0.0294
56 H23 -2.8036 -3.7928 3.7646 H 1 UNK 0.0294
57 N3 -1.5123 -4.8109 1.8099 N.ar 1 UNK -0.2562
58 C19 -0.8019 -5.3114 0.7775 C.ar 1 UNK 0.0339
59 H24 -0.9308 -6.2961 0.4969 H 1 UNK 0.0833
60 O9 -0.2677 -1.3857 2.0109 O.3 1 UNK -0.5045
61 H25 0.3429 -0.8239 1.5755 H 1 UNK 0.2922
62 C20 0.1066 -4.5068 0.0858 C.ar 1 UNK 0.0085
63 C21 0.8842 -5.0711 -1.0990 C.3 1 UNK 0.0862
64 H26 0.5714 -4.5896 -2.0019 H 1 UNK 0.0616
65 H27 0.7002 -6.1218 -1.1824 H 1 UNK 0.0616
66 O10 2.2795 -4.8430 -0.8846 O.3 1 UNK -0.2788
67 P1 3.2542 -4.6165 -2.1320 P.3 1 UNK 0.5322
68 O11 2.7544 -3.4698 -2.9412 O.2 1 UNK -0.2224
69 O12 4.7269 -4.2896 -1.5992 O.3 1 UNK -0.1145
70 O13 3.2887 -5.9349 -3.0377 O.3 1 UNK -0.1145
@<TRIPOS>BOND
1 5 1 1
2 1 4 1
3 1 3 1
4 1 2 2
5 66 67 1
6 67 70 1
7 67 69 1
8 67 68 2
9 18 19 1
10 51 60 1
11 6 5 1
12 63 66 1
13 30 32 ar
14 44 46 ar
15 30 31 ar
16 44 45 ar
17 33 25 1
18 25 22 1
19 25 27 1
20 39 36 1
21 47 39 1
22 39 41 1
23 12 13 ar
24 10 12 ar
25 57 52 ar
26 58 57 ar
27 36 33 1
28 22 21 1
29 50 47 1
30 21 9 ar
31 21 18 ar
32 62 50 ar
33 50 51 ar
34 27 30 1
35 41 44 1
36 9 6 1
37 9 10 ar
38 62 63 1
39 62 58 ar
40 18 13 ar
41 51 52 ar
42 13 14 1
43 52 53 1
44 19 20 1
45 60 61 1
46 25 26 1
47 39 40 1
48 33 35 1
49 33 34 1
50 36 38 1
51 36 37 1
52 22 24 1
53 22 23 1
54 47 49 1
55 47 48 1
56 27 29 1
57 27 28 1
58 41 43 1
59 41 42 1
60 6 8 1
61 6 7 1
62 63 65 1
63 63 64 1
64 10 11 1
65 58 59 1
66 14 17 1
67 14 16 1
68 14 15 1
69 53 56 1
70 53 55 1
71 53 54 1
@<TRIPOS>MOLECULE
FDBD01492
26 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 0.7477 -1.1141 0.6817 N.4 1 UNK 0.3312
2 N1 -0.8166 -0.5631 -1.1318 N.4 1 UNK 0.3312
3 N2 0.9809 1.0052 -0.5408 N.4 1 UNK 0.3312
4 N3 -0.9120 0.6720 0.9908 N.4 1 UNK 0.3312
5 C -0.0675 -1.6411 -0.4404 C.3 1 UNK 0.0097
6 C1 1.6916 -0.1065 0.1379 C.3 1 UNK 0.0097
7 C2 -0.1607 -0.4327 1.6365 C.3 1 UNK 0.0097
8 C3 0.1607 0.4327 -1.6366 C.3 1 UNK 0.0097
9 C4 -1.6916 0.1066 -0.1379 C.3 1 UNK 0.0097
10 C5 0.0675 1.6411 0.4405 C.3 1 UNK 0.0097
11 H 1.2545 -1.8692 1.1437 H 1 UNK 0.2215
12 H1 -1.3700 -0.9448 -1.8989 H 1 UNK 0.2215
13 H2 1.6457 1.6865 -0.9074 H 1 UNK 0.2215
14 H3 -1.5301 1.1275 1.6623 H 1 UNK 0.2215
15 H4 -0.7650 -2.3557 -0.0559 H 1 UNK 0.1442
16 H5 0.5950 -2.0926 -1.1490 H 1 UNK 0.1442
17 H6 2.3400 -0.5842 -0.5666 H 1 UNK 0.1442
18 H7 2.2469 0.3039 0.9553 H 1 UNK 0.1442
19 H8 0.4199 -0.0325 2.4412 H 1 UNK 0.1442
20 H9 -0.8683 -1.1519 1.9928 H 1 UNK 0.1442
21 H10 -0.3710 1.2248 -2.1212 H 1 UNK 0.1442
22 H11 0.8182 -0.0636 -2.3194 H 1 UNK 0.1442
23 H12 -2.3890 -0.6080 0.2466 H 1 UNK 0.1442
24 H13 -2.1970 0.9117 -0.6291 H 1 UNK 0.1442
25 H14 -0.4640 2.4333 -0.0441 H 1 UNK 0.1442
26 H15 0.6580 2.0135 1.2514 H 1 UNK 0.1442
@<TRIPOS>BOND
1 1 5 1
2 1 6 1
3 1 7 1
4 2 5 1
5 2 8 1
6 2 9 1
7 3 6 1
8 3 8 1
9 3 10 1
10 4 7 1
11 4 9 1
12 4 10 1
13 1 11 1
14 2 12 1
15 3 13 1
16 4 14 1
17 5 15 1
18 5 16 1
19 6 17 1
20 6 18 1
21 7 19 1
22 7 20 1
23 8 21 1
24 8 22 1
25 9 23 1
26 9 24 1
27 10 25 1
28 10 26 1
@<TRIPOS>MOLECULE
FDBD01493
52 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.7901 2.6219 -0.1495 O.3 1 UNK -0.3819
2 O1 -2.9650 0.1878 -1.1575 O.3 1 UNK -0.4764
3 O2 -3.8694 2.0164 0.6182 O.2 1 UNK -0.2934
4 O3 -4.2649 -2.3593 -0.5581 O.3 1 UNK -0.5033
5 N 2.2406 0.0833 -0.7004 N.4 1 UNK 0.2458
6 C -0.6648 0.7147 -0.6295 C.3 1 UNK 0.0820
7 C1 0.2678 1.4006 0.3769 C.3 1 UNK 0.1226
8 C2 1.4439 0.3968 0.6535 C.3 1 UNK 0.0151
9 C3 0.0650 0.4928 -1.9731 C.3 1 UNK 0.0040
10 C4 1.3242 -0.3683 -1.8433 C.3 1 UNK -0.0289
11 C5 -2.0731 1.3026 -0.8308 C.3 1 UNK 0.1704
12 C6 -1.1067 -0.6031 -0.0895 C.ar 1 UNK 0.0146
13 C7 3.2922 -1.0213 -0.4638 C.3 1 UNK -0.0271
14 C8 0.9176 -0.9258 1.3163 C.3 1 UNK 0.0187
15 C9 -0.4869 1.8223 1.6580 C.3 1 UNK -0.0109
16 C10 4.2931 -0.7001 0.5929 C.3 1 UNK -0.0007
17 C11 -0.3829 -1.4317 0.7479 C.ar 1 UNK -0.0343
18 C12 3.0606 1.3079 -1.1568 C.3 1 UNK -0.0409
19 C13 -1.6974 2.6990 1.3373 C.3 1 UNK 0.0124
20 C14 -2.6551 1.9843 0.4115 C.2 1 UNK 0.1745
21 C15 -2.3997 -0.8743 -0.4896 C.ar 1 UNK 0.1669
22 C16 5.4514 0.1932 0.2584 C.3 1 UNK -0.0450
23 C17 5.6766 -1.2721 0.4905 C.3 1 UNK -0.0450
24 C18 -0.9814 -2.6396 1.1064 C.ar 1 UNK -0.0544
25 C19 -3.0025 -2.0669 -0.1617 C.ar 1 UNK 0.1588
26 C20 -2.2733 -2.9611 0.6358 C.ar 1 UNK -0.0162
27 H 1.2830 2.4381 -0.9644 H 1 UNK 0.2105
28 H1 -4.7410 -1.7530 -1.0908 H 1 UNK 0.2923
29 H2 2.1198 0.8565 1.3439 H 1 UNK 0.0884
30 H3 0.3451 1.4466 -2.3690 H 1 UNK 0.0328
31 H4 -0.6106 -0.0289 -2.6183 H 1 UNK 0.0328
32 H5 1.0284 -1.3808 -1.6639 H 1 UNK 0.0815
33 H6 1.8757 -0.2701 -2.7549 H 1 UNK 0.0815
34 H7 -1.9943 2.0461 -1.5962 H 1 UNK 0.0824
35 H8 3.8160 -1.1873 -1.3819 H 1 UNK 0.0818
36 H9 2.7582 -1.8852 -0.1271 H 1 UNK 0.0818
37 H10 0.7778 -0.7438 2.3614 H 1 UNK 0.0369
38 H11 1.6511 -1.6794 1.1187 H 1 UNK 0.0369
39 H12 0.1808 2.3703 2.2895 H 1 UNK 0.0299
40 H13 -0.8360 0.9367 2.1467 H 1 UNK 0.0299
41 H14 3.5282 -0.6991 1.3411 H 1 UNK 0.0352
42 H15 2.4008 2.1291 -1.3446 H 1 UNK 0.0778
43 H16 3.5936 1.0665 -2.0527 H 1 UNK 0.0778
44 H17 3.7561 1.5774 -0.3897 H 1 UNK 0.0778
45 H18 -1.3622 3.5994 0.8664 H 1 UNK 0.0344
46 H19 -2.2086 2.9210 2.2507 H 1 UNK 0.0344
47 H20 5.7999 0.9080 0.9743 H 1 UNK 0.0270
48 H21 5.6755 0.8770 -0.5335 H 1 UNK 0.0270
49 H22 5.9323 -1.9105 -0.3292 H 1 UNK 0.0270
50 H23 6.3069 -1.8479 1.1355 H 1 UNK 0.0270
51 H24 -0.4779 -3.3010 1.7181 H 1 UNK 0.0622
52 H25 -2.6894 -3.8724 0.8836 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 7 1
2 2 11 1
3 2 21 1
4 3 20 2
5 4 25 1
6 5 8 1
7 5 10 1
8 5 13 1
9 5 18 1
10 6 7 1
11 6 9 1
12 6 11 1
13 6 12 1
14 7 8 1
15 7 15 1
16 8 14 1
17 9 10 1
18 11 20 1
19 12 17 ar
20 12 21 ar
21 13 16 1
22 14 17 1
23 15 19 1
24 16 22 1
25 16 23 1
26 17 24 ar
27 19 20 1
28 21 25 ar
29 22 23 1
30 24 26 ar
31 25 26 ar
32 1 27 1
33 4 28 1
34 8 29 1
35 9 30 1
36 9 31 1
37 10 32 1
38 10 33 1
39 11 34 1
40 13 35 1
41 13 36 1
42 14 37 1
43 14 38 1
44 15 39 1
45 15 40 1
46 16 41 1
47 18 42 1
48 18 43 1
49 18 44 1
50 19 45 1
51 19 46 1
52 22 47 1
53 22 48 1
54 23 49 1
55 23 50 1
56 24 51 1
57 26 52 1
@<TRIPOS>MOLECULE
FDBD01494
33 34 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.7282 -1.9653 -1.4652 O.2 1 UNK -0.2866
2 O1 2.9732 1.9490 0.8273 O.2 1 UNK -0.2757
3 N 0.7975 0.2717 -1.7653 N.pl3 1 UNK -0.3572
4 N1 4.6941 2.1471 -0.6833 N.am 1 UNK -0.3291
5 C 2.2761 -0.6390 -0.0629 C.ar 1 UNK -0.0173
6 C1 1.0017 -0.5335 -0.6201 C.ar 1 UNK 0.0392
7 C2 -0.0348 -1.2222 -0.0332 C.ar 1 UNK 0.0431
8 C3 3.4422 0.0851 -0.6538 C.3 1 UNK 0.0506
9 C4 2.4801 -1.4313 1.0669 C.ar 1 UNK -0.0563
10 C5 0.1350 -2.0120 1.0827 C.ar 1 UNK -0.0491
11 C6 -1.4133 -1.1319 -0.6027 C.2 1 UNK 0.1949
12 C7 1.4096 -2.1178 1.6397 C.ar 1 UNK -0.0607
13 C8 -2.3665 -0.1184 -0.1800 C.ar 1 UNK 0.0223
14 C9 3.6521 1.4754 -0.0796 C.2 1 UNK 0.2149
15 C10 -2.0063 0.8166 0.7905 C.ar 1 UNK -0.0509
16 C11 -3.6411 -0.0808 -0.7455 C.ar 1 UNK -0.0509
17 C12 -2.9207 1.7889 1.1954 C.ar 1 UNK -0.0611
18 C13 -4.5554 0.8918 -0.3407 C.ar 1 UNK -0.0611
19 C14 -4.1952 1.8267 0.6298 C.ar 1 UNK -0.0617
20 H 1.5544 0.7555 -2.1682 H 1 UNK 0.1423
21 H1 -0.1015 0.3483 -2.1593 H 1 UNK 0.1423
22 H2 4.9251 3.0593 -0.3939 H 1 UNK 0.1449
23 H3 5.2070 1.7145 -1.4037 H 1 UNK 0.1449
24 H4 3.2848 0.1753 -1.7083 H 1 UNK 0.0407
25 H5 4.3163 -0.4855 -0.4189 H 1 UNK 0.0407
26 H6 3.4230 -1.5095 1.4789 H 1 UNK 0.0621
27 H7 -0.6645 -2.5152 1.4982 H 1 UNK 0.0625
28 H8 1.5604 -2.7040 2.4755 H 1 UNK 0.0618
29 H9 -1.0633 0.7889 1.2089 H 1 UNK 0.0625
30 H10 -3.9077 -0.7726 -1.4634 H 1 UNK 0.0625
31 H11 -2.6543 2.4805 1.9136 H 1 UNK 0.0618
32 H12 -5.4983 0.9197 -0.7592 H 1 UNK 0.0618
33 H13 -4.8716 2.5463 0.9293 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 11 2
2 2 14 2
3 3 6 1
4 4 14 am
5 5 6 ar
6 5 8 1
7 5 9 ar
8 6 7 ar
9 7 10 ar
10 7 11 1
11 8 14 1
12 9 12 ar
13 10 12 ar
14 11 13 1
15 13 15 ar
16 13 16 ar
17 15 17 ar
18 16 18 ar
19 17 19 ar
20 18 19 ar
21 3 20 1
22 3 21 1
23 4 22 1
24 4 23 1
25 8 24 1
26 8 25 1
27 9 26 1
28 10 27 1
29 12 28 1
30 15 29 1
31 16 30 1
32 17 31 1
33 18 32 1
34 19 33 1
@<TRIPOS>MOLECULE
FDBD01495
30 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.2079 2.7969 0.6947 Cl 1 UNK -0.0816
2 Cl1 4.7098 2.8903 -0.6560 Cl 1 UNK -0.0835
3 O 3.2150 -2.6467 0.6113 O.3 1 UNK -0.5060
4 O1 0.8549 -1.9799 -0.4783 O.2 1 UNK -0.2697
5 O2 -5.8620 -1.2380 -0.3545 O.2 1 UNK -0.3961
6 O3 -6.0191 0.8972 0.1498 O.2 1 UNK -0.1300
7 N 0.2554 0.1977 0.1061 N.am 1 UNK -0.2802
8 N1 -5.3390 -0.1311 -0.0821 N.4 1 UNK 0.0060
9 C -1.1603 0.1414 0.0634 C.ar 1 UNK 0.0523
10 C1 2.5700 -0.4380 -0.0675 C.ar 1 UNK 0.0797
11 C2 1.1698 -0.8288 -0.1572 C.2 1 UNK 0.2519
12 C3 -1.9223 1.2696 0.3168 C.ar 1 UNK 0.0643
13 C4 -1.7508 -1.0755 -0.2377 C.ar 1 UNK -0.0369
14 C5 3.5463 -1.3587 0.3128 C.ar 1 UNK 0.1290
15 C6 -3.9232 -0.0382 -0.0336 C.ar 1 UNK 0.1231
16 C7 2.9294 0.8759 -0.3676 C.ar 1 UNK -0.0277
17 C8 -3.3133 1.1796 0.2680 C.ar 1 UNK -0.0115
18 C9 -3.1418 -1.1657 -0.2864 C.ar 1 UNK -0.0298
19 C10 4.8822 -0.9655 0.3929 C.ar 1 UNK -0.0180
20 C11 4.2653 1.2691 -0.2875 C.ar 1 UNK 0.0419
21 C12 5.2417 0.3484 0.0928 C.ar 1 UNK -0.0399
22 H 2.3214 -2.9242 0.5616 H 1 UNK 0.2922
23 H1 -6.7948 -1.3191 -0.3912 H 1 UNK 0.3292
24 H2 0.6444 1.0681 0.3518 H 1 UNK 0.1552
25 H3 -1.1675 -1.9062 -0.4239 H 1 UNK 0.0637
26 H4 2.2070 1.5571 -0.6489 H 1 UNK 0.0641
27 H5 -3.8913 2.0139 0.4550 H 1 UNK 0.0655
28 H6 -3.5929 -2.0667 -0.5095 H 1 UNK 0.0641
29 H7 5.6046 -1.6467 0.6742 H 1 UNK 0.0655
30 H8 6.2301 0.6393 0.1521 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 12 1
2 2 20 1
3 3 14 1
4 4 11 2
5 5 8 1
6 6 8 2
7 7 9 1
8 7 11 am
9 8 15 1
10 9 12 ar
11 9 13 ar
12 10 11 1
13 10 14 ar
14 10 16 ar
15 12 17 ar
16 13 18 ar
17 14 19 ar
18 15 17 ar
19 15 18 ar
20 16 20 ar
21 19 21 ar
22 20 21 ar
23 3 22 1
24 5 23 1
25 7 24 1
26 13 25 1
27 16 26 1
28 17 27 1
29 18 28 1
30 19 29 1
31 21 30 1
@<TRIPOS>MOLECULE
FDBD01496
103 103 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -15.7015 3.6075 1.0098 C.3 1 UNK -0.0653
2 C1 -14.2826 3.2930 1.5188 C.3 1 UNK -0.0559
3 C2 -13.2581 3.6271 0.4190 C.3 1 UNK -0.0533
4 C3 -11.8401 3.3058 0.9254 C.3 1 UNK -0.0531
5 C4 -10.8192 3.6136 -0.1851 C.3 1 UNK -0.0531
6 C5 -9.4055 3.2509 0.3050 C.3 1 UNK -0.0530
7 C6 -8.3935 3.4992 -0.8283 C.3 1 UNK -0.0528
8 C7 -6.9888 3.0766 -0.3615 C.3 1 UNK -0.0491
9 C8 -5.9936 3.2423 -1.5245 C.3 1 UNK -0.0277
10 C9 -4.6647 2.5939 -1.1534 C.ar 1 UNK -0.0471
11 C10 -3.5616 3.3911 -0.8380 C.ar 1 UNK -0.0551
12 C11 -2.3433 2.7948 -0.5034 C.ar 1 UNK -0.0197
13 C12 -2.2212 1.4011 -0.4809 C.ar 1 UNK 0.1206
14 C13 -3.3298 0.6090 -0.7915 C.ar 1 UNK -0.0197
15 C14 -4.5486 1.2017 -1.1303 C.ar 1 UNK -0.0551
16 O -1.0105 0.7887 -0.1528 O.3 1 UNK -0.4897
17 C15 0.0891 1.6835 0.0554 C.3 1 UNK 0.1128
18 C16 1.3505 0.8650 0.3851 C.3 1 UNK 0.0818
19 O1 2.5020 1.7088 0.3120 O.3 1 UNK -0.3742
20 C17 3.6730 0.9356 0.5847 C.3 1 UNK 0.0711
21 C18 4.9215 1.8286 0.4677 C.3 1 UNK 0.0711
22 O2 6.0906 1.0080 0.5246 O.3 1 UNK -0.3752
23 C19 7.2564 1.8257 0.4002 C.3 1 UNK 0.0711
24 C20 8.5069 0.9285 0.4377 C.3 1 UNK 0.0711
25 O3 9.6791 1.7304 0.2764 O.3 1 UNK -0.3752
26 C21 10.8343 0.8886 0.2962 C.3 1 UNK 0.0711
27 C22 12.1015 1.7457 0.1252 C.3 1 UNK 0.0711
28 O4 13.2475 0.8912 0.1116 O.3 1 UNK -0.3752
29 C23 14.4306 1.6798 -0.0353 C.3 1 UNK 0.0711
30 C24 15.6590 0.7519 -0.0473 C.3 1 UNK 0.0711
31 O5 16.8517 1.5383 -0.0973 O.3 1 UNK -0.3752
32 C25 17.9902 0.6739 -0.0976 C.3 1 UNK 0.0711
33 C26 19.2765 1.5191 -0.1302 C.3 1 UNK 0.0711
34 O6 20.4118 0.6545 -0.0466 O.3 1 UNK -0.3752
35 C27 21.6085 1.4361 -0.0590 C.3 1 UNK 0.0711
36 C28 22.8277 0.5020 0.0448 C.3 1 UNK 0.0711
37 O7 24.0203 1.2854 0.1317 O.3 1 UNK -0.3752
38 C29 25.1521 0.4187 0.2380 C.3 1 UNK 0.0711
39 C30 26.4349 1.2634 0.3418 C.3 1 UNK 0.0711
40 O8 27.5668 0.3956 0.4578 O.3 1 UNK -0.3752
41 C31 28.7689 1.1676 0.5504 C.3 1 UNK 0.0708
42 C32 29.0745 1.8584 -0.7932 C.3 1 UNK 0.0676
43 O9 30.2537 2.6563 -0.6616 O.3 1 UNK -0.3927
44 H -16.4140 3.3755 1.7736 H 1 UNK 0.0230
45 H1 -15.9069 3.0193 0.1399 H 1 UNK 0.0230
46 H2 -15.7695 4.6462 0.7622 H 1 UNK 0.0230
47 H3 -14.2144 2.2543 1.7664 H 1 UNK 0.0263
48 H4 -14.0769 3.8808 2.3889 H 1 UNK 0.0263
49 H5 -13.3228 4.6669 0.1750 H 1 UNK 0.0265
50 H6 -13.4668 3.0430 -0.4529 H 1 UNK 0.0265
51 H7 -11.7808 2.2702 1.1879 H 1 UNK 0.0265
52 H8 -11.6236 3.9037 1.7860 H 1 UNK 0.0265
53 H9 -10.8571 4.6554 -0.4261 H 1 UNK 0.0265
54 H10 -11.0541 3.0381 -1.0560 H 1 UNK 0.0265
55 H11 -9.3792 2.2193 0.5878 H 1 UNK 0.0265
56 H12 -9.1529 3.8573 1.1497 H 1 UNK 0.0265
57 H13 -8.3880 4.5390 -1.0805 H 1 UNK 0.0265
58 H14 -8.6719 2.9260 -1.6878 H 1 UNK 0.0265
59 H15 -7.0084 2.0527 -0.0513 H 1 UNK 0.0268
60 H16 -6.6847 3.6909 0.4601 H 1 UNK 0.0268
61 H17 -5.8407 4.2836 -1.7173 H 1 UNK 0.0313
62 H18 -6.3877 2.7711 -2.4006 H 1 UNK 0.0313
63 H19 -3.6466 4.4195 -0.8522 H 1 UNK 0.0621
64 H20 -1.5293 3.3853 -0.2716 H 1 UNK 0.0654
65 H21 -3.2477 -0.4195 -0.7705 H 1 UNK 0.0654
66 H22 -5.3626 0.6117 -1.3633 H 1 UNK 0.0621
67 H23 -0.1337 2.3414 0.8693 H 1 UNK 0.0720
68 H24 0.2558 2.2611 -0.8297 H 1 UNK 0.0720
69 H25 1.4499 0.0650 -0.3185 H 1 UNK 0.0594
70 H26 1.2658 0.4641 1.3735 H 1 UNK 0.0594
71 H27 3.7419 0.1334 -0.1200 H 1 UNK 0.0583
72 H28 3.6128 0.5378 1.5762 H 1 UNK 0.0583
73 H29 4.9368 2.5306 1.2751 H 1 UNK 0.0583
74 H30 4.8989 2.3599 -0.4608 H 1 UNK 0.0583
75 H31 7.2922 2.5243 1.2099 H 1 UNK 0.0583
76 H32 7.2243 2.3610 -0.5257 H 1 UNK 0.0583
77 H33 8.4544 0.2116 -0.3549 H 1 UNK 0.0583
78 H34 8.5511 0.4208 1.3785 H 1 UNK 0.0583
79 H35 10.7727 0.1807 -0.5038 H 1 UNK 0.0583
80 H36 10.8798 0.3700 1.2310 H 1 UNK 0.0583
81 H37 12.1793 2.4361 0.9390 H 1 UNK 0.0583
82 H38 12.0469 2.2892 -0.7949 H 1 UNK 0.0583
83 H39 14.5078 2.3652 0.7828 H 1 UNK 0.0583
84 H40 14.3854 2.2284 -0.9529 H 1 UNK 0.0583
85 H41 15.6160 0.1148 -0.9059 H 1 UNK 0.0583
86 H42 15.6630 0.1552 0.8408 H 1 UNK 0.0583
87 H43 17.9573 0.0411 -0.9598 H 1 UNK 0.0583
88 H44 17.9813 0.0722 0.7871 H 1 UNK 0.0583
89 H45 19.2807 2.1958 0.6986 H 1 UNK 0.0583
90 H46 19.3165 2.0762 -1.0429 H 1 UNK 0.0583
91 H47 21.6034 2.1107 0.7716 H 1 UNK 0.0583
92 H48 21.6619 1.9951 -0.9698 H 1 UNK 0.0583
93 H49 22.8735 -0.1229 -0.8226 H 1 UNK 0.0583
94 H50 22.7367 -0.1085 0.9188 H 1 UNK 0.0583
95 H51 25.2056 -0.2066 -0.6286 H 1 UNK 0.0583
96 H52 25.0543 -0.1915 1.1115 H 1 UNK 0.0583
97 H53 26.3784 1.8939 1.2045 H 1 UNK 0.0583
98 H54 26.5365 1.8685 -0.5348 H 1 UNK 0.0583
99 H55 29.5826 0.5219 0.8070 H 1 UNK 0.0583
100 H56 28.6403 1.9176 1.3026 H 1 UNK 0.0583
101 H57 28.2504 2.4827 -1.0688 H 1 UNK 0.0580
102 H58 29.2283 1.1165 -1.5488 H 1 UNK 0.0580
103 H59 30.1143 3.3288 0.0234 H 1 UNK 0.2095
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 1
9 9 10 1
10 10 11 ar
11 10 15 ar
12 11 12 ar
13 12 13 ar
14 13 14 ar
15 13 16 1
16 14 15 ar
17 16 17 1
18 17 18 1
19 18 19 1
20 19 20 1
21 20 21 1
22 21 22 1
23 22 23 1
24 23 24 1
25 24 25 1
26 25 26 1
27 26 27 1
28 27 28 1
29 28 29 1
30 29 30 1
31 30 31 1
32 31 32 1
33 32 33 1
34 33 34 1
35 34 35 1
36 35 36 1
37 36 37 1
38 37 38 1
39 38 39 1
40 39 40 1
41 40 41 1
42 41 42 1
43 42 43 1
44 1 44 1
45 1 45 1
46 1 46 1
47 2 47 1
48 2 48 1
49 3 49 1
50 3 50 1
51 4 51 1
52 4 52 1
53 5 53 1
54 5 54 1
55 6 55 1
56 6 56 1
57 7 57 1
58 7 58 1
59 8 59 1
60 8 60 1
61 9 61 1
62 9 62 1
63 11 63 1
64 12 64 1
65 14 65 1
66 15 66 1
67 17 67 1
68 17 68 1
69 18 69 1
70 18 70 1
71 20 71 1
72 20 72 1
73 21 73 1
74 21 74 1
75 23 75 1
76 23 76 1
77 24 77 1
78 24 78 1
79 26 79 1
80 26 80 1
81 27 81 1
82 27 82 1
83 29 83 1
84 29 84 1
85 30 85 1
86 30 86 1
87 32 87 1
88 32 88 1
89 33 89 1
90 33 90 1
91 35 91 1
92 35 92 1
93 36 93 1
94 36 94 1
95 38 95 1
96 38 96 1
97 39 97 1
98 39 98 1
99 41 99 1
100 41 100 1
101 42 101 1
102 42 102 1
103 43 103 1
@<TRIPOS>MOLECULE
FDBD01497
98 100 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 3.2397 0.0587 1.5209 N.4 1 UNK 0.2424
2 N1 -3.2320 0.0546 -1.5111 N.4 1 UNK 0.2424
3 N2 6.5968 1.6536 1.3999 N.4 1 UNK 0.2309
4 N3 -6.5840 1.6614 -1.4078 N.4 1 UNK 0.2309
5 N4 4.6865 -2.5638 -0.1425 N.4 1 UNK 0.2309
6 N5 -4.6979 -2.5649 0.1401 N.4 1 UNK 0.2309
7 N6 6.7699 -0.4974 -0.9270 N.4 1 UNK 0.2309
8 N7 -6.7786 -0.4921 0.9151 N.4 1 UNK 0.2309
9 C 2.8823 -1.3092 1.9130 C.3 1 UNK -0.0265
10 C1 -2.8772 -1.3140 -1.9030 C.3 1 UNK -0.0265
11 C2 2.2025 1.0168 1.8926 C.3 1 UNK -0.0057
12 C3 -2.1891 1.0096 -1.8754 C.3 1 UNK -0.0057
13 C4 4.5696 0.4447 2.0052 C.3 1 UNK 0.0095
14 C5 -4.5575 0.4461 -2.0027 C.3 1 UNK 0.0095
15 C6 2.3909 -2.1024 0.6915 C.3 1 UNK 0.0276
16 C7 -2.3958 -2.1106 -0.6797 C.3 1 UNK 0.0276
17 C8 1.0601 1.0155 0.9120 C.ar 1 UNK -0.0029
18 C9 -1.0571 1.0123 -0.9046 C.ar 1 UNK -0.0029
19 C10 5.1574 1.5676 1.1434 C.3 1 UNK 0.0075
20 C11 -5.1465 1.5699 -1.1429 C.3 1 UNK 0.0075
21 C12 3.3485 -2.1006 -0.5143 C.3 1 UNK -0.0286
22 C13 -3.3606 -2.1070 0.5205 C.3 1 UNK -0.0286
23 C14 1.3173 1.0142 -0.4590 C.ar 1 UNK -0.0531
24 C15 0.2588 1.0127 -1.3673 C.ar 1 UNK -0.0531
25 C16 -0.2559 1.0150 1.3746 C.ar 1 UNK -0.0531
26 C17 -1.3144 1.0135 0.4664 C.ar 1 UNK -0.0531
27 C18 7.2904 2.4506 0.3924 C.3 1 UNK -0.0286
28 C19 -7.2807 2.4596 -0.4034 C.3 1 UNK -0.0286
29 C20 8.0919 1.5985 -0.6025 C.3 1 UNK 0.0275
30 C21 -8.0911 1.6090 0.5857 C.3 1 UNK 0.0275
31 C22 5.5966 -2.6645 -1.2857 C.3 1 UNK 0.0074
32 C23 -5.6152 -2.6639 1.2778 C.3 1 UNK 0.0074
33 C24 7.2739 0.7233 -1.5622 C.3 1 UNK -0.0286
34 C25 -7.2820 0.7296 1.5489 C.3 1 UNK -0.0286
35 C26 6.0375 -1.3237 -1.8918 C.3 1 UNK 0.0074
36 C27 -6.0549 -1.3223 1.8830 C.3 1 UNK 0.0074
37 H 3.2964 0.0743 0.5026 H 1 UNK 0.2039
38 H1 -3.2947 0.0689 -0.4931 H 1 UNK 0.2039
39 H2 6.9874 0.7113 1.3992 H 1 UNK 0.2016
40 H3 6.7270 2.1091 2.3032 H 1 UNK 0.2016
41 H4 -6.9779 0.7205 -1.4106 H 1 UNK 0.2016
42 H5 -6.7072 2.1185 -2.3113 H 1 UNK 0.2016
43 H6 4.6034 -3.4845 0.2886 H 1 UNK 0.2016
44 H7 5.0794 -1.8759 0.5000 H 1 UNK 0.2016
45 H8 -4.6155 -3.4853 -0.2918 H 1 UNK 0.2016
46 H9 -5.0845 -1.8748 -0.5039 H 1 UNK 0.2016
47 H10 6.1445 -0.2426 -0.1626 H 1 UNK 0.2016
48 H11 7.5630 -1.0331 -0.5742 H 1 UNK 0.2016
49 H12 -6.1478 -0.2385 0.1547 H 1 UNK 0.2016
50 H13 -7.5715 -1.0245 0.5569 H 1 UNK 0.2016
51 H14 2.1049 -1.2743 2.6474 H 1 UNK 0.0816
52 H15 3.7468 -1.7927 2.3175 H 1 UNK 0.0816
53 H16 -2.0954 -1.2809 -2.6328 H 1 UNK 0.0816
54 H17 -3.7411 -1.7939 -2.3133 H 1 UNK 0.0816
55 H18 2.6314 1.9966 1.9229 H 1 UNK 0.0867
56 H19 1.8179 0.7345 2.8504 H 1 UNK 0.0867
57 H20 -2.6167 1.9899 -1.9075 H 1 UNK 0.0867
58 H21 -1.8003 0.7203 -2.8294 H 1 UNK 0.0867
59 H22 5.2183 -0.4053 1.9642 H 1 UNK 0.0868
60 H23 4.4796 0.7960 3.0119 H 1 UNK 0.0868
61 H24 -5.2095 -0.4016 -1.9668 H 1 UNK 0.0868
62 H25 -4.4601 0.7986 -3.0083 H 1 UNK 0.0868
63 H26 1.4590 -1.6820 0.3758 H 1 UNK 0.0369
64 H27 2.3118 -3.1212 1.0088 H 1 UNK 0.0369
65 H28 -1.4643 -1.6939 -0.3579 H 1 UNK 0.0369
66 H29 -2.3184 -3.1292 -0.9979 H 1 UNK 0.0369
67 H30 4.9884 1.3532 0.1088 H 1 UNK 0.0867
68 H31 4.6879 2.4976 1.3875 H 1 UNK 0.0867
69 H32 -4.9845 1.3535 -0.1076 H 1 UNK 0.0867
70 H33 -4.6723 2.4986 -1.3830 H 1 UNK 0.0867
71 H34 2.9552 -2.7472 -1.2707 H 1 UNK 0.0816
72 H35 3.4307 -1.0962 -0.8740 H 1 UNK 0.0816
73 H36 -2.9741 -2.7561 1.2783 H 1 UNK 0.0816
74 H37 -3.4414 -1.1029 0.8811 H 1 UNK 0.0816
75 H38 2.2909 1.0143 -0.8013 H 1 UNK 0.0622
76 H39 0.4492 1.0119 -2.3816 H 1 UNK 0.0622
77 H40 -0.4463 1.0157 2.3889 H 1 UNK 0.0622
78 H41 -2.2880 1.0133 0.8087 H 1 UNK 0.0622
79 H42 7.9637 3.1171 0.8897 H 1 UNK 0.0816
80 H43 6.5452 2.9773 -0.1664 H 1 UNK 0.0816
81 H44 -7.9487 3.1291 -0.9038 H 1 UNK 0.0816
82 H45 -6.5370 2.9830 0.1604 H 1 UNK 0.0816
83 H46 8.7314 0.9529 -0.0375 H 1 UNK 0.0369
84 H47 8.6090 2.2982 -1.2253 H 1 UNK 0.0369
85 H48 -8.7296 0.9665 0.0161 H 1 UNK 0.0369
86 H49 -8.6093 2.3098 1.2065 H 1 UNK 0.0369
87 H50 5.1052 -3.2280 -2.0512 H 1 UNK 0.0867
88 H51 6.4865 -3.1299 -0.9163 H 1 UNK 0.0867
89 H52 -5.1304 -3.2301 2.0454 H 1 UNK 0.0867
90 H53 -6.5045 -3.1257 0.9025 H 1 UNK 0.0867
91 H54 6.4408 1.2926 -1.9181 H 1 UNK 0.0816
92 H55 7.9221 0.4273 -2.3604 H 1 UNK 0.0816
93 H56 -6.4489 1.2954 1.9105 H 1 UNK 0.0816
94 H57 -7.9361 0.4348 2.3428 H 1 UNK 0.0816
95 H58 6.6711 -1.5165 -2.7322 H 1 UNK 0.0867
96 H59 5.1581 -0.7886 -2.1838 H 1 UNK 0.0867
97 H60 -6.6941 -1.5139 2.7194 H 1 UNK 0.0867
98 H61 -5.1753 -0.7908 2.1808 H 1 UNK 0.0867
@<TRIPOS>BOND
1 1 9 1
2 1 11 1
3 1 13 1
4 2 10 1
5 2 12 1
6 2 14 1
7 3 19 1
8 3 27 1
9 4 20 1
10 4 28 1
11 5 21 1
12 5 31 1
13 6 22 1
14 6 32 1
15 7 33 1
16 7 35 1
17 8 34 1
18 8 36 1
19 9 15 1
20 10 16 1
21 11 17 1
22 12 18 1
23 13 19 1
24 14 20 1
25 15 21 1
26 16 22 1
27 17 23 ar
28 17 25 ar
29 18 24 ar
30 18 26 ar
31 23 24 ar
32 25 26 ar
33 27 29 1
34 28 30 1
35 29 33 1
36 30 34 1
37 31 35 1
38 32 36 1
39 1 37 1
40 2 38 1
41 3 39 1
42 3 40 1
43 4 41 1
44 4 42 1
45 5 43 1
46 5 44 1
47 6 45 1
48 6 46 1
49 7 47 1
50 7 48 1
51 8 49 1
52 8 50 1
53 9 51 1
54 9 52 1
55 10 53 1
56 10 54 1
57 11 55 1
58 11 56 1
59 12 57 1
60 12 58 1
61 13 59 1
62 13 60 1
63 14 61 1
64 14 62 1
65 15 63 1
66 15 64 1
67 16 65 1
68 16 66 1
69 19 67 1
70 19 68 1
71 20 69 1
72 20 70 1
73 21 71 1
74 21 72 1
75 22 73 1
76 22 74 1
77 23 75 1
78 24 76 1
79 25 77 1
80 26 78 1
81 27 79 1
82 27 80 1
83 28 81 1
84 28 82 1
85 29 83 1
86 29 84 1
87 30 85 1
88 30 86 1
89 31 87 1
90 31 88 1
91 32 89 1
92 32 90 1
93 33 91 1
94 33 92 1
95 34 93 1
96 34 94 1
97 35 95 1
98 35 96 1
99 36 97 1
100 36 98 1
@<TRIPOS>MOLECULE
FDBD01498
152 159 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 25.9646 -22.4585 -0.0728 C.3 1 UNK 0.1627
2 O 24.5414 -22.3925 -0.2416 O.3 1 UNK -0.3456
3 C1 23.8995 -23.4657 0.4598 C.3 1 UNK 0.0874
4 C2 24.3313 -24.8241 -0.1324 C.3 1 UNK 0.1096
5 C3 25.8650 -24.9702 -0.0463 C.3 1 UNK 0.0960
6 C4 26.5206 -23.7457 -0.7139 C.3 1 UNK 0.0296
7 C5 26.2222 -17.6107 -0.1878 C.3 1 UNK 0.1625
8 O1 26.7650 -17.5391 1.1369 O.3 1 UNK -0.3456
9 C6 26.2267 -18.5856 1.9547 C.3 1 UNK 0.0871
10 C7 26.6130 -19.9756 1.4054 C.3 1 UNK 0.1074
11 C8 26.1345 -20.1055 -0.0581 C.3 1 UNK 0.0945
12 C9 26.6755 -18.9143 -0.8705 C.3 1 UNK 0.0273
13 O2 26.5936 -21.3187 -0.6689 O.3 1 UNK -0.3452
14 C10 25.7708 -12.7963 -0.8245 C.3 1 UNK 0.1629
15 O3 25.0211 -13.0203 0.3773 O.3 1 UNK -0.3456
16 C11 23.9910 -13.9906 0.1512 C.3 1 UNK 0.0871
17 C12 24.5587 -15.3078 -0.4174 C.3 1 UNK 0.1074
18 C13 26.1025 -15.2775 -0.3974 C.3 1 UNK 0.0945
19 C14 26.6105 -14.0448 -1.1754 C.3 1 UNK 0.0274
20 C15 12.8058 -5.8222 0.4846 C.3 1 UNK 0.1625
21 O4 11.3830 -5.6583 0.3890 O.3 1 UNK -0.3456
22 C16 10.8841 -4.9797 1.5478 C.3 1 UNK 0.0871
23 C17 10.9911 -5.8783 2.8039 C.3 1 UNK 0.1070
24 C18 12.0035 -7.0193 2.5724 C.3 1 UNK 0.0881
25 C19 13.2348 -6.4930 1.8104 C.3 1 UNK 0.0270
26 C20 16.6384 -5.3531 -1.7175 C.3 1 UNK 0.0881
27 C21 15.2610 -5.2374 -1.0218 C.3 1 UNK 0.1075
28 C22 14.6855 -6.6344 -0.6941 C.3 1 UNK 0.0956
29 C23 15.1052 -7.6588 -1.7654 C.3 1 UNK 0.0388
30 C24 16.6406 -7.6933 -1.9249 C.3 1 UNK 0.2045
31 O5 17.2905 -6.5640 -1.3215 O.3 1 UNK -0.3357
32 C25 18.8852 -9.3751 -2.9863 C.ar 1 UNK 0.0334
33 C26 18.4965 -9.0976 -1.6727 C.ar 1 UNK 0.1308
34 O6 17.1541 -8.9037 -1.3594 O.3 1 UNK -0.4631
35 C27 20.2299 -9.6111 -3.2881 C.ar 1 UNK 0.1344
36 C28 21.1989 -9.5800 -2.2758 C.ar 1 UNK 0.0661
37 C29 20.8058 -9.2506 -0.9724 C.ar 1 UNK -0.0071
38 C30 19.4626 -9.0199 -0.6684 C.ar 1 UNK -0.0115
39 C31 22.5457 -9.8741 -2.5297 C.ar 1 UNK 0.1388
40 C32 23.4859 -9.8373 -1.4929 C.ar 1 UNK 0.0653
41 C33 23.0947 -9.4202 -0.2175 C.ar 1 UNK -0.0322
42 C34 21.7522 -9.1481 0.0483 C.ar 1 UNK -0.0497
43 C35 24.9242 -10.2505 -1.7203 C.2 1 UNK 0.1959
44 C36 25.8653 -10.4363 -0.5581 C.3 1 UNK 0.1299
45 C37 25.1381 -10.4163 0.8036 C.3 1 UNK 0.0299
46 C38 24.1275 -9.2584 0.8923 C.3 1 UNK -0.0185
47 C39 17.5300 -4.1342 -1.4098 C.3 1 UNK -0.0360
48 O7 13.2540 -6.5949 -0.6351 O.3 1 UNK -0.3452
49 O8 15.3652 -4.4955 0.1978 O.3 1 UNK -0.3867
50 O9 26.7990 -8.2163 1.2261 O.2 1 UNK -0.2918
51 C40 27.0250 -9.1630 1.9632 C.2 1 UNK 0.1928
52 C41 26.1516 -10.3892 1.9684 C.3 1 UNK 0.1246
53 O10 30.3059 -8.0991 3.4811 O.3 1 UNK -0.3891
54 C42 29.1004 -7.9223 2.7324 C.3 1 UNK 0.0852
55 C43 28.2017 -9.1656 2.9015 C.3 1 UNK 0.1410
56 O11 26.6262 -11.6481 -0.7080 O.3 1 UNK -0.3398
57 O12 25.4770 -10.5071 3.2263 O.3 1 UNK -0.3718
58 O13 25.3418 -10.4553 -2.8484 O.2 1 UNK -0.2891
59 O14 22.9563 -10.2123 -3.8150 O.3 1 UNK -0.5053
60 O15 20.5921 -9.8788 -4.6043 O.3 1 UNK -0.5057
61 O16 27.7616 -9.2802 4.2583 O.3 1 UNK -0.3816
62 C44 28.3731 -6.6545 3.2221 C.3 1 UNK -0.0361
63 C45 24.8187 -11.7750 3.3156 C.3 1 UNK 0.0374
64 C46 23.2663 -14.2720 1.4799 C.3 1 UNK -0.0361
65 O17 26.6403 -16.4800 -0.9607 O.3 1 UNK -0.3452
66 O18 12.4069 -7.5706 3.8283 O.3 1 UNK -0.3890
67 C47 9.4385 -4.5011 1.3090 C.3 1 UNK -0.0361
68 O19 9.7294 -6.4573 3.1524 O.3 1 UNK -0.3867
69 O20 24.0950 -15.4814 -1.7591 O.3 1 UNK -0.3867
70 C48 26.7654 -18.4278 3.3889 C.3 1 UNK -0.0361
71 C49 22.3731 -23.3069 0.3301 C.3 1 UNK -0.0361
72 C50 26.3165 -25.0579 1.4255 C.3 1 UNK -0.0334
73 O21 26.2700 -26.1561 -0.7349 O.3 1 UNK -0.3860
74 O22 23.6915 -25.8969 0.5660 O.3 1 UNK -0.3864
75 O23 25.9976 -20.9774 2.2209 O.3 1 UNK -0.3867
76 C51 17.8413 -9.4264 -4.0988 C.3 1 UNK -0.0327
77 H 26.1767 -22.4664 0.9759 H 1 UNK 0.0911
78 H1 24.1836 -23.4350 1.4910 H 1 UNK 0.0621
79 H2 24.0354 -24.8637 -1.1599 H 1 UNK 0.0648
80 H3 27.5805 -23.7863 -0.5731 H 1 UNK 0.0343
81 H4 26.3021 -23.7482 -1.7614 H 1 UNK 0.0343
82 H5 25.1542 -17.6029 -0.1226 H 1 UNK 0.0910
83 H6 25.1593 -18.5115 1.9495 H 1 UNK 0.0621
84 H7 27.6755 -20.1003 1.4283 H 1 UNK 0.0645
85 H8 25.0646 -20.1179 -0.0511 H 1 UNK 0.0625
86 H9 27.7444 -18.9534 -0.9001 H 1 UNK 0.0340
87 H10 26.3005 -18.9531 -1.8719 H 1 UNK 0.0340
88 H11 25.0703 -12.6087 -1.6112 H 1 UNK 0.0911
89 H12 23.3091 -13.5927 -0.5710 H 1 UNK 0.0621
90 H13 24.2246 -16.1248 0.1874 H 1 UNK 0.0645
91 H14 26.4320 -15.2101 0.6184 H 1 UNK 0.0625
92 H15 27.6334 -13.8641 -0.9188 H 1 UNK 0.0340
93 H16 26.5204 -14.2375 -2.2240 H 1 UNK 0.0340
94 H17 13.2583 -4.8526 0.4745 H 1 UNK 0.0910
95 H18 11.4892 -4.1152 1.7250 H 1 UNK 0.0621
96 H19 11.3196 -5.2495 3.6049 H 1 UNK 0.0645
97 H20 11.5367 -7.7830 1.9861 H 1 UNK 0.0621
98 H21 13.7453 -5.7759 2.4187 H 1 UNK 0.0340
99 H22 13.8818 -7.3158 1.5883 H 1 UNK 0.0340
100 H23 16.4740 -5.3754 -2.7746 H 1 UNK 0.0621
101 H24 14.6085 -4.7292 -1.7006 H 1 UNK 0.0645
102 H25 15.0749 -6.9272 0.2585 H 1 UNK 0.0626
103 H26 14.6620 -7.3884 -2.7010 H 1 UNK 0.0352
104 H27 14.7719 -8.6285 -1.4596 H 1 UNK 0.0352
105 H28 16.8495 -7.6512 -2.9735 H 1 UNK 0.1056
106 H29 19.1842 -8.7919 0.2989 H 1 UNK 0.0660
107 H30 21.4594 -8.8714 0.9984 H 1 UNK 0.0627
108 H31 26.5350 -9.6019 -0.5659 H 1 UNK 0.0684
109 H32 24.5745 -11.3220 0.8875 H 1 UNK 0.0363
110 H33 23.6389 -9.2799 1.8440 H 1 UNK 0.0318
111 H34 24.6359 -8.3234 0.7817 H 1 UNK 0.0318
112 H35 17.7137 -4.0834 -0.3569 H 1 UNK 0.0255
113 H36 17.0353 -3.2408 -1.7291 H 1 UNK 0.0255
114 H37 18.4600 -4.2322 -1.9298 H 1 UNK 0.0255
115 H38 15.9575 -4.9603 0.8094 H 1 UNK 0.2100
116 H39 26.7963 -11.2313 1.8264 H 1 UNK 0.0680
117 H40 30.7637 -8.8969 3.1731 H 1 UNK 0.2099
118 H41 29.3310 -7.8057 1.6941 H 1 UNK 0.0621
119 H42 28.7965 -10.0185 2.6492 H 1 UNK 0.0700
120 H43 22.3330 -10.2391 -4.5141 H 1 UNK 0.2922
121 H44 19.9385 -9.8979 -5.2754 H 1 UNK 0.2922
122 H45 27.2221 -8.5080 4.4895 H 1 UNK 0.2105
123 H46 28.1363 -6.7578 4.2604 H 1 UNK 0.0255
124 H47 27.4711 -6.5220 2.6620 H 1 UNK 0.0255
125 H48 29.0071 -5.8037 3.0837 H 1 UNK 0.0255
126 H49 24.3187 -11.8517 4.2585 H 1 UNK 0.0524
127 H50 25.5418 -12.5591 3.2305 H 1 UNK 0.0524
128 H51 24.1035 -11.8620 2.5245 H 1 UNK 0.0524
129 H52 23.9626 -14.6687 2.1889 H 1 UNK 0.0255
130 H53 22.4820 -14.9809 1.3152 H 1 UNK 0.0255
131 H54 22.8506 -13.3619 1.8592 H 1 UNK 0.0255
132 H55 12.8307 -6.8811 4.3629 H 1 UNK 0.2099
133 H56 8.8081 -5.3466 1.1283 H 1 UNK 0.0255
134 H57 9.4140 -3.8501 0.4602 H 1 UNK 0.0255
135 H58 9.0899 -3.9744 2.1727 H 1 UNK 0.0255
136 H59 9.4255 -7.0290 2.4301 H 1 UNK 0.2100
137 H60 24.3993 -14.7395 -2.3049 H 1 UNK 0.2100
138 H61 27.8326 -18.5039 3.3794 H 1 UNK 0.0255
139 H62 26.3584 -19.1985 4.0096 H 1 UNK 0.0255
140 H63 26.4794 -17.4714 3.7741 H 1 UNK 0.0255
141 H64 22.0977 -23.3387 -0.7034 H 1 UNK 0.0255
142 H65 22.0751 -22.3689 0.7499 H 1 UNK 0.0255
143 H66 21.8859 -24.1028 0.8536 H 1 UNK 0.0255
144 H67 26.0152 -24.1720 1.9444 H 1 UNK 0.0258
145 H68 27.3817 -25.1506 1.4669 H 1 UNK 0.0258
146 H69 25.8659 -25.9119 1.8865 H 1 UNK 0.0258
147 H70 25.9875 -26.1044 -1.6614 H 1 UNK 0.2103
148 H71 23.9504 -25.8742 1.5005 H 1 UNK 0.2100
149 H72 25.0344 -20.8644 2.2002 H 1 UNK 0.2100
150 H73 16.8737 -9.2232 -3.6896 H 1 UNK 0.0280
151 H74 17.8428 -10.3990 -4.5448 H 1 UNK 0.0280
152 H75 18.0756 -8.6930 -4.8418 H 1 UNK 0.0280
@<TRIPOS>BOND
1 1 2 1
2 1 6 1
3 13 1 1
4 2 3 1
5 3 4 1
6 3 71 1
7 5 4 1
8 4 74 1
9 6 5 1
10 5 72 1
11 5 73 1
12 7 8 1
13 7 12 1
14 65 7 1
15 8 9 1
16 9 10 1
17 9 70 1
18 11 10 1
19 10 75 1
20 12 11 1
21 11 13 1
22 14 15 1
23 14 19 1
24 56 14 1
25 15 16 1
26 16 17 1
27 16 64 1
28 18 17 1
29 17 69 1
30 19 18 1
31 18 65 1
32 20 21 1
33 20 25 1
34 48 20 1
35 21 22 1
36 22 23 1
37 22 67 1
38 24 23 1
39 23 68 1
40 25 24 1
41 24 66 1
42 26 27 1
43 31 26 1
44 26 47 1
45 28 27 1
46 27 49 1
47 29 28 1
48 28 48 1
49 30 29 1
50 30 31 1
51 34 30 1
52 33 32 ar
53 35 32 ar
54 32 76 1
55 33 34 1
56 38 33 ar
57 36 35 ar
58 35 60 1
59 37 36 ar
60 39 36 ar
61 37 38 ar
62 42 37 ar
63 40 39 ar
64 39 59 1
65 41 40 ar
66 43 40 1
67 41 42 ar
68 46 41 1
69 44 43 1
70 43 58 2
71 45 44 1
72 44 56 1
73 45 46 1
74 52 45 1
75 51 50 2
76 51 52 1
77 52 57 1
78 54 53 1
79 55 54 1
80 54 62 1
81 55 51 1
82 55 61 1
83 57 63 1
84 1 77 1
85 3 78 1
86 4 79 1
87 6 80 1
88 6 81 1
89 7 82 1
90 9 83 1
91 10 84 1
92 11 85 1
93 12 86 1
94 12 87 1
95 14 88 1
96 16 89 1
97 17 90 1
98 18 91 1
99 19 92 1
100 19 93 1
101 20 94 1
102 22 95 1
103 23 96 1
104 24 97 1
105 25 98 1
106 25 99 1
107 26 100 1
108 27 101 1
109 28 102 1
110 29 103 1
111 29 104 1
112 30 105 1
113 38 106 1
114 42 107 1
115 44 108 1
116 45 109 1
117 46 110 1
118 46 111 1
119 47 112 1
120 47 113 1
121 47 114 1
122 49 115 1
123 52 116 1
124 53 117 1
125 54 118 1
126 55 119 1
127 59 120 1
128 60 121 1
129 61 122 1
130 62 123 1
131 62 124 1
132 62 125 1
133 63 126 1
134 63 127 1
135 63 128 1
136 64 129 1
137 64 130 1
138 64 131 1
139 66 132 1
140 67 133 1
141 67 134 1
142 67 135 1
143 68 136 1
144 69 137 1
145 70 138 1
146 70 139 1
147 70 140 1
148 71 141 1
149 71 142 1
150 71 143 1
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152 72 145 1
153 72 146 1
154 73 147 1
155 74 148 1
156 75 149 1
157 76 150 1
158 76 151 1
159 76 152 1
@<TRIPOS>MOLECULE
FDBD01499
102 101 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -24.9301 7.7000 0.0772 C.3 1 UNK -0.0653
2 C1 -23.6709 8.5736 -0.0724 C.3 1 UNK -0.0559
3 C2 -22.4160 7.6928 0.0691 C.3 1 UNK -0.0533
4 C3 -21.1577 8.5671 -0.0804 C.3 1 UNK -0.0531
5 C4 -19.9032 7.6863 0.0626 C.3 1 UNK -0.0531
6 C5 -18.6448 8.5605 -0.0866 C.3 1 UNK -0.0531
7 C6 -17.3906 7.6795 0.0575 C.3 1 UNK -0.0531
8 C7 -16.1319 8.5535 -0.0908 C.3 1 UNK -0.0531
9 C8 -14.8780 7.6720 0.0541 C.3 1 UNK -0.0530
10 C9 -13.6188 8.5455 -0.0927 C.3 1 UNK -0.0510
11 C10 -12.3656 7.6633 0.0530 C.3 1 UNK -0.0295
12 C11 20.1734 8.7319 -1.0213 C.3 1 UNK 0.0676
13 C12 -11.1058 8.5357 -0.0948 C.3 1 UNK 0.0478
14 C13 19.9494 8.2395 0.4219 C.3 1 UNK 0.0708
15 C14 -8.7717 8.5233 -0.0953 C.3 1 UNK 0.0710
16 C15 17.6068 8.2722 0.3239 C.3 1 UNK 0.0711
17 C16 -7.5213 7.6372 0.0516 C.3 1 UNK 0.0711
18 C17 16.3383 7.4038 0.4049 C.3 1 UNK 0.0711
19 C18 -5.1878 7.6201 0.0461 C.3 1 UNK 0.0711
20 C19 14.0072 7.4242 0.2960 C.3 1 UNK 0.0711
21 C20 -3.9252 8.4877 -0.1063 C.3 1 UNK 0.0711
22 C21 12.7668 8.3145 0.0990 C.3 1 UNK 0.0711
23 C22 -1.5910 8.4661 -0.1118 C.3 1 UNK 0.0711
24 C23 10.4343 8.3373 0.0163 C.3 1 UNK 0.0711
25 C24 -0.3440 7.5754 0.0349 C.3 1 UNK 0.0711
26 C25 9.1661 7.4714 0.1251 C.3 1 UNK 0.0711
27 C26 1.9895 7.5506 0.0365 C.3 1 UNK 0.0711
28 C27 6.8331 7.4962 0.0747 C.3 1 UNK 0.0711
29 C28 3.2554 8.4147 -0.1079 C.3 1 UNK 0.0711
30 C29 5.5894 8.3885 -0.0894 C.3 1 UNK 0.0711
31 O 21.3424 9.5538 -1.0678 O.3 1 UNK -0.3927
32 O1 -9.9430 7.7155 0.0418 O.3 1 UNK -0.3775
33 O2 18.7609 7.4457 0.5040 O.3 1 UNK -0.3752
34 O3 -6.3489 8.4426 -0.0900 O.3 1 UNK -0.3752
35 O4 15.1860 8.2291 0.2196 O.3 1 UNK -0.3752
36 O5 -2.7653 7.6632 0.0292 O.3 1 UNK -0.3752
37 O6 11.5877 7.5122 0.1961 O.3 1 UNK -0.3752
38 O7 0.8315 8.3774 -0.1005 O.3 1 UNK -0.3752
39 O8 8.0111 8.2991 -0.0310 O.3 1 UNK -0.3752
40 O9 4.4122 7.5882 0.0411 O.3 1 UNK -0.3752
41 H -25.8024 8.3118 -0.0211 H 1 UNK 0.0230
42 H1 -24.9283 7.2336 1.0402 H 1 UNK 0.0230
43 H2 -24.9346 6.9476 -0.6835 H 1 UNK 0.0230
44 H3 -23.6663 9.3260 0.6883 H 1 UNK 0.0263
45 H4 -23.6726 9.0403 -1.0353 H 1 UNK 0.0263
46 H5 -22.4203 6.9405 -0.6917 H 1 UNK 0.0265
47 H6 -22.4141 7.2256 1.0317 H 1 UNK 0.0265
48 H7 -21.1538 9.3201 0.6798 H 1 UNK 0.0265
49 H8 -21.1590 9.0337 -1.0433 H 1 UNK 0.0265
50 H9 -19.9071 6.9334 -0.6977 H 1 UNK 0.0265
51 H10 -19.9021 7.2196 1.0255 H 1 UNK 0.0265
52 H11 -18.6412 9.3138 0.6733 H 1 UNK 0.0265
53 H12 -18.6455 9.0268 -1.0497 H 1 UNK 0.0265
54 H13 -17.3940 6.9266 -0.7027 H 1 UNK 0.0265
55 H14 -17.3903 7.2129 1.0204 H 1 UNK 0.0265
56 H15 -16.1286 9.3067 0.6691 H 1 UNK 0.0265
57 H16 -16.1318 9.0200 -1.0538 H 1 UNK 0.0265
58 H17 -14.8810 6.9194 -0.7064 H 1 UNK 0.0265
59 H18 -14.8788 7.2051 1.0169 H 1 UNK 0.0265
60 H19 -13.6159 9.2984 0.6676 H 1 UNK 0.0266
61 H20 -13.6176 9.0124 -1.0554 H 1 UNK 0.0266
62 H21 -12.3692 6.9099 -0.7068 H 1 UNK 0.0287
63 H22 -12.3666 7.1975 1.0163 H 1 UNK 0.0287
64 H23 19.3247 9.3003 -1.3401 H 1 UNK 0.0580
65 H24 20.3027 7.8905 -1.6695 H 1 UNK 0.0580
66 H25 -11.1023 9.2896 0.6644 H 1 UNK 0.0560
67 H26 -11.1040 9.0016 -1.0581 H 1 UNK 0.0560
68 H27 19.8535 9.0847 1.0710 H 1 UNK 0.0583
69 H28 20.7857 7.6404 0.7160 H 1 UNK 0.0583
70 H29 -8.7690 8.9880 -1.0591 H 1 UNK 0.0583
71 H30 -8.7666 9.2782 0.6629 H 1 UNK 0.0583
72 H31 17.5785 9.0179 1.0908 H 1 UNK 0.0583
73 H32 17.6537 8.7479 -0.6334 H 1 UNK 0.0583
74 H33 -7.5286 6.8812 -0.7056 H 1 UNK 0.0583
75 H34 -7.5226 7.1746 1.0165 H 1 UNK 0.0583
76 H35 16.2892 6.9320 1.3640 H 1 UNK 0.0583
77 H36 16.3683 6.6548 -0.3586 H 1 UNK 0.0583
78 H37 -5.1889 7.1580 1.0112 H 1 UNK 0.0583
79 H38 -5.1950 6.8639 -0.7108 H 1 UNK 0.0583
80 H39 14.0352 6.6766 -0.4689 H 1 UNK 0.0583
81 H40 13.9590 6.9509 1.2544 H 1 UNK 0.0583
82 H41 -3.9171 9.2431 0.6515 H 1 UNK 0.0583
83 H42 -3.9239 8.9520 -1.0703 H 1 UNK 0.0583
84 H43 12.8071 8.7748 -0.8661 H 1 UNK 0.0583
85 H44 12.7469 9.0727 0.8537 H 1 UNK 0.0583
86 H45 -1.5882 8.9286 -1.0767 H 1 UNK 0.0583
87 H46 -1.5816 9.2228 0.6447 H 1 UNK 0.0583
88 H47 10.4156 9.0948 0.7718 H 1 UNK 0.0583
89 H48 10.4711 8.7988 -0.9484 H 1 UNK 0.0583
90 H49 -0.3518 6.8224 -0.7253 H 1 UNK 0.0583
91 H50 -0.3493 7.1092 0.9980 H 1 UNK 0.0583
92 H51 9.1387 6.9974 1.0840 H 1 UNK 0.0583
93 H52 9.1766 6.7244 -0.6409 H 1 UNK 0.0583
94 H53 1.9834 7.0846 0.9997 H 1 UNK 0.0583
95 H54 1.9826 6.7974 -0.7235 H 1 UNK 0.0583
96 H55 6.8402 6.7494 -0.6915 H 1 UNK 0.0583
97 H56 6.8087 7.0221 1.0336 H 1 UNK 0.0583
98 H57 3.2584 9.1729 0.6471 H 1 UNK 0.0583
99 H58 3.2663 8.8752 -1.0737 H 1 UNK 0.0583
100 H59 5.6040 8.8475 -1.0558 H 1 UNK 0.0583
101 H60 5.5915 9.1479 0.6644 H 1 UNK 0.0583
102 H61 21.2250 10.3165 -0.4801 H 1 UNK 0.2095
@<TRIPOS>BOND
1 2 1 1
2 3 2 1
3 4 3 1
4 5 4 1
5 6 5 1
6 7 6 1
7 8 7 1
8 9 8 1
9 10 9 1
10 11 10 1
11 13 11 1
12 14 12 1
13 17 15 1
14 18 16 1
15 21 19 1
16 22 20 1
17 25 23 1
18 26 24 1
19 29 27 1
20 30 28 1
21 12 31 1
22 32 13 1
23 15 32 1
24 33 14 1
25 16 33 1
26 34 17 1
27 19 34 1
28 35 18 1
29 20 35 1
30 36 21 1
31 23 36 1
32 37 22 1
33 24 37 1
34 38 25 1
35 27 38 1
36 39 26 1
37 28 39 1
38 40 29 1
39 40 30 1
40 1 41 1
41 1 42 1
42 1 43 1
43 2 44 1
44 2 45 1
45 3 46 1
46 3 47 1
47 4 48 1
48 4 49 1
49 5 50 1
50 5 51 1
51 6 52 1
52 6 53 1
53 7 54 1
54 7 55 1
55 8 56 1
56 8 57 1
57 9 58 1
58 9 59 1
59 10 60 1
60 10 61 1
61 11 62 1
62 11 63 1
63 12 64 1
64 12 65 1
65 13 66 1
66 13 67 1
67 14 68 1
68 14 69 1
69 15 70 1
70 15 71 1
71 16 72 1
72 16 73 1
73 17 74 1
74 17 75 1
75 18 76 1
76 18 77 1
77 19 78 1
78 19 79 1
79 20 80 1
80 20 81 1
81 21 82 1
82 21 83 1
83 22 84 1
84 22 85 1
85 23 86 1
86 23 87 1
87 24 88 1
88 24 89 1
89 25 90 1
90 25 91 1
91 26 92 1
92 26 93 1
93 27 94 1
94 27 95 1
95 28 96 1
96 28 97 1
97 29 98 1
98 29 99 1
99 30 100 1
100 30 101 1
101 31 102 1
@<TRIPOS>MOLECULE
FDBD01500
56 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.4549 -2.8798 1.6938 O.2 1 UNK -0.2702
2 O1 -6.0936 -1.9897 -1.6790 O.co2 1 UNK -0.5479
3 O2 -4.0555 -1.7414 -2.6461 O.co2 1 UNK -0.5479
4 O3 -4.7684 3.2416 0.1786 O.co2 1 UNK -0.5498
5 O4 -5.6710 1.9435 1.8057 O.co2 1 UNK -0.5498
6 N -2.7957 -1.6994 -0.2733 N.am 1 UNK -0.3034
7 N1 2.6786 1.1380 0.7827 N.ar 1 UNK -0.2435
8 N2 3.8615 2.4548 -1.3444 N.ar 1 UNK -0.2325
9 N3 2.2824 4.1420 -1.1973 N.ar 1 UNK -0.1932
10 N4 0.5535 4.0714 0.4630 N.ar 1 UNK -0.1978
11 N5 0.4568 2.2560 1.9719 N.pl3 1 UNK -0.3413
12 N6 0.6832 5.8534 -1.0504 N.pl3 1 UNK -0.3274
13 C 3.6921 -1.9188 -0.0285 C.3 1 UNK 0.0004
14 C1 4.3163 -0.6753 0.6796 C.3 1 UNK -0.0012
15 C2 2.2162 -2.0174 0.1600 C.ar 1 UNK -0.0430
16 C3 4.4672 -3.1800 0.4587 C.3 1 UNK 0.0160
17 C4 3.7617 0.6351 0.1704 C.ar 1 UNK 0.0609
18 C5 1.3672 -1.9762 -0.9458 C.ar 1 UNK -0.0576
19 C6 1.6850 -2.1521 1.4428 C.ar 1 UNK -0.0576
20 C7 -4.2355 -1.6890 -0.2178 C.3 1 UNK 0.0632
21 C8 -0.5445 -2.2042 0.5137 C.ar 1 UNK 0.0367
22 C9 -4.7897 -0.4862 0.5554 C.3 1 UNK -0.0241
23 C10 -0.0133 -2.0696 -0.7689 C.ar 1 UNK -0.0494
24 C11 0.3046 -2.2456 1.6196 C.ar 1 UNK -0.0494
25 C12 -2.0148 -2.3035 0.7025 C.2 1 UNK 0.2446
26 C13 -4.4718 0.8928 -0.0366 C.3 1 UNK -0.0112
27 C14 4.3459 1.2864 -0.8811 C.ar 1 UNK 0.0513
28 C15 4.0482 -4.3896 -0.2694 C.1 1 UNK -0.1050
29 C16 2.1955 2.3063 0.3181 C.ar 1 UNK 0.1476
30 C17 -4.7498 -1.7918 -1.6390 C.2 1 UNK 0.0620
31 C18 2.7819 2.9818 -0.7543 C.ar 1 UNK 0.1851
32 C19 -5.0298 2.0460 0.7692 C.2 1 UNK 0.0418
33 C20 1.0851 2.9078 0.8790 C.ar 1 UNK 0.1491
34 C21 3.7093 -5.3765 -0.8632 C.1 1 UNK -0.1192
35 C22 1.1959 4.6293 -0.5695 C.ar 1 UNK 0.2163
36 H -2.3484 -1.2610 -1.0329 H 1 UNK 0.1496
37 H1 -0.3365 2.6576 2.3946 H 1 UNK 0.1438
38 H2 0.8142 1.4022 2.3074 H 1 UNK 0.1438
39 H3 1.1190 6.3057 -1.8085 H 1 UNK 0.1452
40 H4 -0.1101 6.2548 -0.6277 H 1 UNK 0.1452
41 H5 3.8021 -1.8251 -1.0887 H 1 UNK 0.0362
42 H6 5.3736 -0.6847 0.5156 H 1 UNK 0.0335
43 H7 4.0725 -0.7434 1.7192 H 1 UNK 0.0335
44 H8 4.2797 -3.3209 1.5027 H 1 UNK 0.0403
45 H9 5.5096 -3.0235 0.2750 H 1 UNK 0.0403
46 H10 1.7603 -1.8766 -1.8948 H 1 UNK 0.0621
47 H11 2.3133 -2.1826 2.2609 H 1 UNK 0.0621
48 H12 -4.5890 -2.5295 0.3421 H 1 UNK 0.0560
49 H13 -4.3866 -0.5189 1.5460 H 1 UNK 0.0290
50 H14 -5.8547 -0.5809 0.5152 H 1 UNK 0.0290
51 H15 -0.6416 -2.0391 -1.5870 H 1 UNK 0.0625
52 H16 -0.0885 -2.3454 2.5686 H 1 UNK 0.0625
53 H17 -4.8838 0.9398 -1.0230 H 1 UNK 0.0325
54 H18 -3.4068 0.9960 -0.0327 H 1 UNK 0.0325
55 H19 5.1778 0.8726 -1.3303 H 1 UNK 0.0848
56 H20 3.4287 -6.1936 -1.3548 H 1 UNK 0.1228
@<TRIPOS>BOND
1 1 25 2
2 2 30 ar
3 3 30 ar
4 4 32 ar
5 5 32 ar
6 6 20 1
7 6 25 am
8 7 17 ar
9 7 29 ar
10 8 27 ar
11 8 31 ar
12 9 31 ar
13 9 35 ar
14 10 33 ar
15 10 35 ar
16 11 33 1
17 12 35 1
18 13 14 1
19 13 15 1
20 13 16 1
21 14 17 1
22 15 18 ar
23 15 19 ar
24 16 28 1
25 17 27 ar
26 18 23 ar
27 19 24 ar
28 20 22 1
29 20 30 1
30 21 23 ar
31 21 24 ar
32 21 25 1
33 22 26 1
34 26 32 1
35 28 34 3
36 29 31 ar
37 29 33 ar
38 6 36 1
39 11 37 1
40 11 38 1
41 12 39 1
42 12 40 1
43 13 41 1
44 14 42 1
45 14 43 1
46 16 44 1
47 16 45 1
48 18 46 1
49 19 47 1
50 20 48 1
51 22 49 1
52 22 50 1
53 23 51 1
54 24 52 1
55 26 53 1
56 26 54 1
57 27 55 1
58 34 56 1
@<TRIPOS>MOLECULE
FDBD01501
79 82 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -4.3580 -0.2550 -0.0071 N.4 1 UNK 0.2417
2 N1 2.4155 -0.5435 0.5100 N.4 1 UNK 0.2404
3 N2 7.8053 0.7241 0.1329 N.4 1 UNK 0.2331
4 C -3.1912 0.4508 -0.1437 C.3 1 UNK -0.0167
5 C1 -2.2136 -0.4683 -0.1837 C.3 1 UNK 0.0252
6 C2 3.7238 -0.2364 0.4271 C.3 1 UNK -0.0173
7 C3 -4.0810 -1.5966 0.0343 C.3 1 UNK -0.0225
8 C4 4.3062 -0.0600 -0.8477 C.3 1 UNK 0.0074
9 C5 1.6311 -0.6919 -0.5659 C.3 1 UNK -0.0021
10 C6 -2.7166 -1.7494 -0.0768 C.3 1 UNK 0.0015
11 C7 -5.6361 0.3065 0.0768 C.3 1 UNK -0.0204
12 C8 -0.7864 -0.1295 -0.3251 C.2 1 UNK -0.0742
13 C9 0.2221 -1.0271 -0.4068 C.2 1 UNK -0.0398
14 C10 5.6702 0.2609 -0.9306 C.3 1 UNK -0.0017
15 C11 6.4349 0.4024 0.2293 C.3 1 UNK -0.0207
16 C12 3.4962 -0.2127 -1.9810 C.3 1 UNK -0.0395
17 C13 2.1497 -0.5309 -1.8400 C.3 1 UNK -0.0054
18 C14 4.4958 -0.0934 1.5842 C.3 1 UNK -0.0043
19 C15 -3.1674 1.9305 -0.2188 C.3 1 UNK -0.0210
20 C16 -5.1318 -2.6282 0.1761 C.3 1 UNK -0.0215
21 C17 5.8492 0.2256 1.4826 C.3 1 UNK -0.0046
22 C18 1.7944 -0.7289 1.8347 C.3 1 UNK -0.0423
23 C19 -6.1545 0.6387 1.3198 C.3 1 UNK -0.0096
24 C20 -6.3626 0.5250 -1.0846 C.3 1 UNK -0.0096
25 C21 8.7389 0.2665 1.1423 C.3 1 UNK -0.0431
26 C22 8.2985 1.5045 -0.9843 C.3 1 UNK -0.0431
27 C23 -7.4279 1.2018 1.4035 C.3 1 UNK -0.0480
28 C24 -7.6360 1.0881 -1.0009 C.3 1 UNK -0.0480
29 C25 -8.1686 1.4264 0.2432 C.3 1 UNK -0.0527
30 H -5.2874 0.1605 0.0560 H 1 UNK 0.2042
31 H1 3.1401 -0.3694 -0.1865 H 1 UNK 0.2039
32 H2 6.9309 1.0729 0.5254 H 1 UNK 0.2030
33 H3 -2.6901 1.3919 -0.2335 H 1 UNK 0.0854
34 H4 -1.1541 -0.3535 -0.2800 H 1 UNK 0.0400
35 H5 4.2356 -0.1702 1.3644 H 1 UNK 0.0854
36 H6 -4.5250 -2.5664 0.1196 H 1 UNK 0.0849
37 H7 4.8071 0.0810 -1.7826 H 1 UNK 0.0357
38 H8 2.3290 -0.3928 0.1880 H 1 UNK 0.0898
39 H9 -2.3221 -2.2356 0.7909 H 1 UNK 0.0327
40 H10 -2.4503 -2.3538 -0.9186 H 1 UNK 0.0327
41 H11 -6.6661 0.5880 0.1463 H 1 UNK 0.0851
42 H12 -0.5368 0.8711 -0.3649 H 1 UNK 0.0576
43 H13 -0.0257 -2.0274 -0.3522 H 1 UNK 0.0625
44 H14 5.7354 1.1904 -1.4566 H 1 UNK 0.0324
45 H15 6.0942 -0.6046 -1.3953 H 1 UNK 0.0324
46 H16 5.3680 0.4293 0.3059 H 1 UNK 0.0851
47 H17 3.9360 -0.9889 -2.5717 H 1 UNK 0.0272
48 H18 3.4719 0.7723 -2.3982 H 1 UNK 0.0272
49 H19 1.5910 0.2512 -2.3102 H 1 UNK 0.0323
50 H20 2.0671 -1.5039 -2.2773 H 1 UNK 0.0323
51 H21 4.4358 -1.0219 2.1126 H 1 UNK 0.0322
52 H22 4.0740 0.7688 2.0571 H 1 UNK 0.0322
53 H23 -4.1666 2.3072 -0.1509 H 1 UNK 0.0284
54 H24 -2.7345 2.2335 -1.1492 H 1 UNK 0.0284
55 H25 -2.5840 2.3193 0.5895 H 1 UNK 0.0284
56 H26 -6.0897 -2.1554 0.2381 H 1 UNK 0.0284
57 H27 -4.9562 -3.1963 1.0657 H 1 UNK 0.0284
58 H28 -5.1096 -3.2790 -0.6729 H 1 UNK 0.0284
59 H29 5.9918 1.1392 2.0211 H 1 UNK 0.0322
60 H30 6.3356 -0.6502 1.8583 H 1 UNK 0.0322
61 H31 0.7492 -0.9240 1.7144 H 1 UNK 0.0778
62 H32 1.9268 0.1583 2.4180 H 1 UNK 0.0778
63 H33 2.2565 -1.5555 2.3328 H 1 UNK 0.0778
64 H34 -5.4756 1.3363 1.7640 H 1 UNK 0.0320
65 H35 -6.2649 -0.3072 1.8076 H 1 UNK 0.0320
66 H36 -6.4727 -0.4240 -1.5664 H 1 UNK 0.0320
67 H37 -5.7923 1.2675 -1.6026 H 1 UNK 0.0320
68 H38 9.6317 -0.0854 0.6690 H 1 UNK 0.0777
69 H39 8.2955 -0.5292 1.7037 H 1 UNK 0.0777
70 H40 8.9789 1.0761 1.7994 H 1 UNK 0.0777
71 H41 9.2137 1.0793 -1.3400 H 1 UNK 0.0777
72 H42 8.4727 2.5113 -0.6668 H 1 UNK 0.0777
73 H43 7.5732 1.4991 -1.7710 H 1 UNK 0.0777
74 H44 -7.3153 2.1499 1.8865 H 1 UNK 0.0267
75 H45 -7.9948 0.4530 1.9162 H 1 UNK 0.0267
76 H46 -8.3126 0.3894 -1.4469 H 1 UNK 0.0267
77 H47 -7.5182 2.0356 -1.4839 H 1 UNK 0.0267
78 H48 -8.3842 2.4740 0.2123 H 1 UNK 0.0265
79 H49 -8.9966 0.7566 0.3466 H 1 UNK 0.0265
@<TRIPOS>BOND
1 1 4 1
2 1 7 1
3 1 11 1
4 2 6 1
5 2 9 1
6 2 22 1
7 3 15 1
8 3 25 1
9 3 26 1
10 4 5 1
11 4 19 1
12 5 10 1
13 5 12 1
14 6 8 1
15 6 18 1
16 7 10 1
17 7 20 1
18 8 14 1
19 8 16 1
20 9 13 1
21 9 17 1
22 11 23 1
23 11 24 1
24 12 13 2
25 14 15 1
26 15 21 1
27 16 17 1
28 18 21 1
29 23 27 1
30 24 28 1
31 27 29 1
32 28 29 1
33 1 30 1
34 2 31 1
35 3 32 1
36 4 33 1
37 5 34 1
38 6 35 1
39 7 36 1
40 8 37 1
41 9 38 1
42 10 39 1
43 10 40 1
44 11 41 1
45 12 42 1
46 13 43 1
47 14 44 1
48 14 45 1
49 15 46 1
50 16 47 1
51 16 48 1
52 17 49 1
53 17 50 1
54 18 51 1
55 18 52 1
56 19 53 1
57 19 54 1
58 19 55 1
59 20 56 1
60 20 57 1
61 20 58 1
62 21 59 1
63 21 60 1
64 22 61 1
65 22 62 1
66 22 63 1
67 23 64 1
68 23 65 1
69 24 66 1
70 24 67 1
71 25 68 1
72 25 69 1
73 25 70 1
74 26 71 1
75 26 72 1
76 26 73 1
77 27 74 1
78 27 75 1
79 28 76 1
80 28 77 1
81 29 78 1
82 29 79 1
@<TRIPOS>MOLECULE
FDBD01502
52 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 5.4115 4.5550 -1.0461 F 1 UNK -0.2055
2 O 1.5813 -3.9553 -1.5613 O.2 1 UNK -0.2752
3 O1 -1.1133 -4.4065 -1.2380 O.2 1 UNK -0.2379
4 O2 -3.5938 1.4861 2.0565 O.2 1 UNK -0.2649
5 O3 -5.3690 2.3297 0.1068 O.2 1 UNK -0.4172
6 O4 3.3344 -2.0234 -1.3031 O.3 1 UNK -0.8149
7 N -2.5255 0.0353 0.5959 N.am 1 UNK -0.2916
8 N1 -1.3682 -2.5096 0.1100 N.am 1 UNK -0.1546
9 N2 0.5333 -1.1638 0.5855 N.2 1 UNK -0.0394
10 N3 3.2059 -1.0616 0.8171 N.pl3 1 UNK -0.3527
11 N4 -4.4192 0.9468 -1.3731 N.ar 1 UNK -0.1024
12 N5 -5.4525 1.6089 -2.0094 N.ar 1 UNK -0.1122
13 C -1.5666 -0.4802 1.5391 C.3 1 UNK 0.1327
14 C1 -0.7325 -1.4224 0.7037 C.2 1 UNK 0.3196
15 C2 -2.2552 -1.2538 2.6549 C.3 1 UNK -0.0326
16 C3 -0.6877 0.6329 2.0928 C.3 1 UNK -0.0326
17 C4 -0.6500 -3.4173 -0.6741 C.2 1 UNK 0.3786
18 C5 1.2742 -2.0260 -0.1748 C.2 1 UNK 0.2305
19 C6 -2.8032 -2.7042 0.3088 C.3 1 UNK 0.0778
20 C7 0.8010 -3.1110 -0.8037 C.2 1 UNK 0.3151
21 C8 -3.4732 0.9901 0.9395 C.2 1 UNK 0.3016
22 C9 2.7054 -1.7123 -0.2948 C.2 1 UNK -0.0297
23 C10 -4.4073 1.3988 -0.1409 C.ar 1 UNK 0.3038
24 C11 4.5861 -0.6490 0.9383 C.3 1 UNK 0.0331
25 C12 4.8063 0.7386 0.4093 C.ar 1 UNK -0.0303
26 C13 5.1403 0.9288 -0.9316 C.ar 1 UNK -0.0544
27 C14 4.6768 1.8378 1.2584 C.ar 1 UNK -0.0544
28 C15 -5.9784 2.4050 -1.1079 C.ar 1 UNK 0.2148
29 C16 5.3450 2.2178 -1.4234 C.ar 1 UNK -0.0261
30 C17 4.8817 3.1269 0.7667 C.ar 1 UNK -0.0261
31 C18 5.2157 3.3169 -0.5742 C.ar 1 UNK 0.1234
32 C19 -7.1034 3.3408 -1.2270 C.3 1 UNK 0.0138
33 H -2.5082 -0.3026 -0.3286 H 1 UNK 0.1503
34 H1 2.5926 -0.8697 1.5629 H 1 UNK 0.1451
35 H2 -2.8628 -2.0259 2.2312 H 1 UNK 0.0256
36 H3 -2.8699 -0.5880 3.2238 H 1 UNK 0.0256
37 H4 -1.5168 -1.6912 3.2939 H 1 UNK 0.0256
38 H5 -0.2206 1.1544 1.2837 H 1 UNK 0.0256
39 H6 0.0641 0.2116 2.7270 H 1 UNK 0.0256
40 H7 -1.2890 1.3149 2.6569 H 1 UNK 0.0256
41 H8 -3.1865 -1.9219 0.9301 H 1 UNK 0.0694
42 H9 -2.9730 -3.6497 0.7802 H 1 UNK 0.0694
43 H10 -3.3005 -2.6835 -0.6384 H 1 UNK 0.0694
44 H11 5.2001 -1.3304 0.3872 H 1 UNK 0.0510
45 H12 4.8419 -0.6513 1.9773 H 1 UNK 0.0510
46 H13 5.2360 0.1157 -1.5598 H 1 UNK 0.0622
47 H14 4.4294 1.6972 2.2504 H 1 UNK 0.0622
48 H15 5.5921 2.3584 -2.4155 H 1 UNK 0.0646
49 H16 4.7862 3.9401 1.3949 H 1 UNK 0.0646
50 H17 -7.2613 3.8300 -0.2886 H 1 UNK 0.0324
51 H18 -7.9868 2.8034 -1.5021 H 1 UNK 0.0324
52 H19 -6.8820 4.0710 -1.9771 H 1 UNK 0.0324
@<TRIPOS>BOND
1 1 31 1
2 2 20 2
3 3 17 2
4 4 21 2
5 5 23 ar
6 5 28 ar
7 6 22 0
8 7 13 1
9 7 21 am
10 8 14 1
11 8 17 am
12 8 19 1
13 9 14 2
14 9 18 1
15 10 22 1
16 10 24 1
17 11 12 ar
18 11 23 ar
19 12 28 ar
20 13 14 1
21 13 15 1
22 13 16 1
23 17 20 1
24 18 20 0
25 18 22 2
26 21 23 1
27 24 25 1
28 25 26 ar
29 25 27 ar
30 26 29 ar
31 27 30 ar
32 28 32 1
33 29 31 ar
34 30 31 ar
35 7 33 1
36 10 34 1
37 15 35 1
38 15 36 1
39 15 37 1
40 16 38 1
41 16 39 1
42 16 40 1
43 19 41 1
44 19 42 1
45 19 43 1
46 24 44 1
47 24 45 1
48 26 46 1
49 27 47 1
50 29 48 1
51 30 49 1
52 32 50 1
53 32 51 1
54 32 52 1
@<TRIPOS>MOLECULE
FDBD01503
23 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -2.6875 1.0370 -0.6997 C.ar 1 UNK -0.0586
2 H -2.1141 1.6889 -1.2576 H 1 UNK 0.0620
3 C1 -3.9103 1.4585 -0.1710 C.ar 1 UNK -0.0615
4 H1 -4.2396 2.4223 -0.3372 H 1 UNK 0.0618
5 C2 -4.6873 0.5749 0.5828 C.ar 1 UNK -0.0617
6 H2 -5.5904 0.8863 0.9732 H 1 UNK 0.0618
7 C3 -4.2417 -0.7302 0.8081 C.ar 1 UNK -0.0615
8 H3 -4.8158 -1.3826 1.3647 H 1 UNK 0.0618
9 C4 -3.0189 -1.1519 0.2798 C.ar 1 UNK -0.0586
10 H4 -2.6900 -2.1160 0.4452 H 1 UNK 0.0620
11 C5 -2.2415 -0.2676 -0.4726 C.ar 1 UNK -0.0473
12 C6 -0.9064 -0.7268 -1.0474 C.3 1 UNK -0.0272
13 H5 -0.9398 -1.7802 -1.2324 H 1 UNK 0.0313
14 H6 -0.7162 -0.2107 -1.9652 H 1 UNK 0.0313
15 C7 0.2164 -0.4161 -0.0409 C.3 1 UNK -0.0388
16 H7 0.2408 0.6357 0.1540 H 1 UNK 0.0274
17 H8 0.0332 -0.9429 0.8722 H 1 UNK 0.0274
18 C8 1.5677 -0.8618 -0.6289 C.3 1 UNK 0.0495
19 H9 1.5490 -1.9163 -0.8093 H 1 UNK 0.0379
20 H10 1.7437 -0.3466 -1.5501 H 1 UNK 0.0379
21 C9 2.6643 -0.5385 0.3432 C.2 1 UNK 0.3560
22 O 3.2054 0.5969 0.2686 O.co2 1 UNK -0.2464
23 O1 2.9991 -1.4250 1.1736 O.co2 1 UNK -0.2464
@<TRIPOS>BOND
1 11 1 ar
2 11 12 1
3 1 3 ar
4 11 9 ar
5 3 5 ar
6 9 7 ar
7 7 5 ar
8 12 15 1
9 15 18 1
10 18 21 1
11 21 23 ar
12 21 22 ar
13 1 2 1
14 3 4 1
15 9 10 1
16 5 6 1
17 7 8 1
18 12 14 1
19 12 13 1
20 15 17 1
21 15 16 1
22 18 20 1
23 18 19 1
@<TRIPOS>MOLECULE
FDBD01504
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.4231 -0.1715 2.5837 Cl 1 UNK -0.0832
2 Cl1 -2.2210 -4.8512 0.0472 Cl 1 UNK -0.0835
3 Cl2 7.6111 0.3473 -0.3506 Cl 1 UNK -0.0835
4 S 0.7799 1.2333 -0.8367 S.3 1 UNK -0.1416
5 N -3.2515 1.7970 -0.5677 N.4 1 UNK -0.1863
6 N1 -5.0215 2.4180 0.5823 N.4 1 UNK -0.3096
7 C -0.9021 1.0010 -0.2189 C.3 1 UNK 0.0911
8 C1 -1.8834 1.8074 -1.0903 C.3 1 UNK 0.1677
9 C2 -1.2377 -0.4746 -0.1187 C.3 1 UNK -0.0100
10 C3 1.6670 0.3509 0.4833 C.3 1 UNK 0.0196
11 C4 -1.4827 -1.0653 1.1083 C.3 1 UNK 0.0468
12 C5 -1.2887 -1.2009 -1.2962 C.3 1 UNK -0.0545
13 C6 3.1442 0.3496 0.2769 C.3 1 UNK -0.0375
14 C7 -4.2052 0.8877 -0.8771 C.3 1 UNK 0.1886
15 C8 -3.7671 2.6961 0.3039 C.3 1 UNK 0.2454
16 C9 -1.7883 -2.4254 1.1603 C.3 1 UNK -0.0247
17 C10 -1.5943 -2.5608 -1.2441 C.3 1 UNK -0.0430
18 C11 -1.8440 -3.1732 -0.0159 C.3 1 UNK 0.0424
19 C12 -5.3005 1.2915 -0.1503 C.3 1 UNK 0.0703
20 C13 3.9235 1.3771 0.8081 C.3 1 UNK -0.0564
21 C14 3.7461 -0.6788 -0.4483 C.3 1 UNK -0.0564
22 C15 5.3049 1.3764 0.6142 C.3 1 UNK -0.0431
23 C16 5.1275 -0.6797 -0.6423 C.3 1 UNK -0.0431
24 C17 5.9070 0.3480 -0.1109 C.3 1 UNK 0.0410
25 H -5.6269 2.9093 1.1834 H 1 UNK 0.1705
26 H1 -0.9880 1.3810 0.7777 H 1 UNK 0.0524
27 H2 -1.5439 2.8210 -1.1379 H 1 UNK 0.1046
28 H3 -1.9056 1.3488 -2.0568 H 1 UNK 0.1046
29 H4 1.3234 -0.6621 0.5098 H 1 UNK 0.0425
30 H5 1.4679 0.8582 1.4041 H 1 UNK 0.0425
31 H6 -1.1029 -0.7417 -2.2015 H 1 UNK 0.0622
32 H7 -4.1281 0.0779 -1.5122 H 1 UNK 0.1392
33 H8 -3.2444 3.4941 0.6976 H 1 UNK 0.1598
34 H9 -1.9732 -2.8783 2.0690 H 1 UNK 0.0647
35 H10 -1.6357 -3.1140 -2.1143 H 1 UNK 0.0632
36 H11 -6.2134 0.8102 -0.1551 H 1 UNK 0.0869
37 H12 3.4781 2.1379 1.3446 H 1 UNK 0.0621
38 H13 3.1694 -1.4390 -0.8413 H 1 UNK 0.0621
39 H14 5.8815 2.1367 1.0072 H 1 UNK 0.0632
40 H15 5.5728 -1.4405 -1.1789 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 11 1
2 2 18 1
3 3 24 1
4 4 7 1
5 4 10 1
6 5 8 1
7 5 14 1
8 5 15 1
9 6 15 1
10 6 19 1
11 7 8 1
12 7 9 1
13 9 11 1
14 9 12 1
15 10 13 1
16 11 16 1
17 12 17 1
18 13 20 1
19 13 21 1
20 14 19 1
21 16 18 1
22 17 18 1
23 20 22 1
24 21 23 1
25 22 24 1
26 23 24 1
27 6 25 1
28 7 26 1
29 8 27 1
30 8 28 1
31 10 29 1
32 10 30 1
33 12 31 1
34 14 32 1
35 15 33 1
36 16 34 1
37 17 35 1
38 19 36 1
39 20 37 1
40 21 38 1
41 22 39 1
42 23 40 1
@<TRIPOS>MOLECULE
FDBD01505
18 17 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.2092 1.8631 0.0564 S.3 1 UNK -0.1658
2 O -0.7560 -1.0461 1.1325 O.2 1 UNK -0.2746
3 O1 1.7837 1.3223 0.2937 O.co2 1 UNK -0.5482
4 O2 3.5634 -0.0848 0.2972 O.co2 1 UNK -0.5482
5 N 0.1587 -0.3500 -0.8835 N.am 1 UNK -0.3092
6 C -2.1766 0.1109 -0.4461 C.3 1 UNK 0.0756
7 C1 -0.8661 -0.4894 0.0418 C.2 1 UNK 0.2258
8 C2 -3.3813 -0.6134 0.1399 C.3 1 UNK -0.0451
9 C3 1.4911 -0.8575 -0.6531 C.3 1 UNK 0.0512
10 C4 2.3923 0.1448 0.0211 C.2 1 UNK 0.0588
11 H -1.1318 2.5055 -0.4691 H 1 UNK 0.1024
12 H1 -0.0302 0.1136 -1.7312 H 1 UNK 0.1491
13 H2 -2.2333 0.0122 -1.5100 H 1 UNK 0.0502
14 H3 -3.3594 -0.5364 1.2069 H 1 UNK 0.0245
15 H4 -3.3503 -1.6446 -0.1440 H 1 UNK 0.0245
16 H5 -4.2806 -0.1681 -0.2315 H 1 UNK 0.0245
17 H6 1.9223 -1.1247 -1.5952 H 1 UNK 0.0523
18 H7 1.4048 -1.7013 -0.0008 H 1 UNK 0.0523
@<TRIPOS>BOND
1 1 6 1
2 2 7 2
3 3 10 ar
4 4 10 ar
5 5 7 am
6 5 9 1
7 6 7 1
8 6 8 1
9 9 10 1
10 1 11 1
11 5 12 1
12 6 13 1
13 8 14 1
14 8 15 1
15 8 16 1
16 9 17 1
17 9 18 1
@<TRIPOS>MOLECULE
FDBD01506
32 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -1.8086 -0.4138 -0.0065 N.4 1 UNK 0.2345
2 N1 1.8155 0.4298 0.0078 N.4 1 UNK 0.2345
3 N2 -5.4541 0.2713 0.0116 N.4 1 UNK 0.2223
4 N3 5.4505 -0.3034 0.0007 N.4 1 UNK 0.2223
5 C -0.6321 0.4444 -0.0001 C.3 1 UNK 0.0076
6 C1 0.6266 -0.4131 0.0288 C.3 1 UNK 0.0076
7 C2 -3.0313 0.3796 -0.0027 C.3 1 UNK 0.0075
8 C3 3.0264 -0.3791 -0.0037 C.3 1 UNK 0.0075
9 C4 -4.2535 -0.5296 -0.0201 C.3 1 UNK 0.0057
10 C5 4.2606 0.5139 -0.0158 C.3 1 UNK 0.0057
11 H -1.7933 -1.0076 0.8227 H 1 UNK 0.2018
12 H1 -1.7921 -0.9830 -0.8528 H 1 UNK 0.2018
13 H2 1.8185 1.0236 0.8372 H 1 UNK 0.2018
14 H3 1.7961 0.9992 -0.8382 H 1 UNK 0.2018
15 H4 -6.2708 -0.3397 -0.0001 H 1 UNK 0.1996
16 H5 -5.4759 0.8837 -0.8038 H 1 UNK 0.1996
17 H6 -5.4639 0.8358 0.8611 H 1 UNK 0.1996
18 H7 6.2753 0.2967 -0.0074 H 1 UNK 0.1996
19 H8 5.4604 -0.9061 -0.8221 H 1 UNK 0.1996
20 H9 5.4565 -0.8782 0.8433 H 1 UNK 0.1996
21 H10 -0.6546 1.0729 0.8656 H 1 UNK 0.0867
22 H11 -0.6293 1.0496 -0.8825 H 1 UNK 0.0867
23 H12 0.6297 -1.0051 0.9201 H 1 UNK 0.0867
24 H13 0.6349 -1.0470 -0.8332 H 1 UNK 0.0867
25 H14 -3.0467 1.0079 -0.8687 H 1 UNK 0.0867
26 H15 -3.0552 0.9768 0.8848 H 1 UNK 0.0867
27 H16 3.0295 -0.9969 -0.8773 H 1 UNK 0.0867
28 H17 3.0463 -0.9873 0.8764 H 1 UNK 0.0867
29 H18 -4.2440 -1.1218 -0.9113 H 1 UNK 0.0866
30 H19 -4.2315 -1.1705 0.8364 H 1 UNK 0.0866
31 H20 4.2551 1.1169 -0.8997 H 1 UNK 0.0866
32 H21 4.2510 1.1447 0.8484 H 1 UNK 0.0866
@<TRIPOS>BOND
1 1 5 1
2 1 7 1
3 2 6 1
4 2 8 1
5 3 9 1
6 4 10 1
7 5 6 1
8 7 9 1
9 8 10 1
10 1 11 1
11 1 12 1
12 2 13 1
13 2 14 1
14 3 15 1
15 3 16 1
16 3 17 1
17 4 18 1
18 4 19 1
19 4 20 1
20 5 21 1
21 5 22 1
22 6 23 1
23 6 24 1
24 7 25 1
25 7 26 1
26 8 27 1
27 8 28 1
28 9 29 1
29 9 30 1
30 10 31 1
31 10 32 1
@<TRIPOS>MOLECULE
FDBD01507
178 185 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -0.0308 -4.5223 -0.9593 C.3 1 UNK 0.0029
2 C1 -1.1236 -5.3502 -0.7446 C.3 1 UNK 0.0467
3 C2 0.0843 -3.7295 -2.1015 C.3 1 UNK -0.0523
4 C3 -2.1690 -5.4298 -1.6647 C.3 1 UNK -0.0378
5 C4 -0.9735 -3.7837 -3.0159 C.3 1 UNK -0.0611
6 C5 -2.0814 -4.6147 -2.7993 C.3 1 UNK -0.0598
7 C6 0.8105 -4.6744 0.1393 C.3 1 UNK -0.0201
8 C7 0.2193 -5.6032 1.0006 C.3 1 UNK 0.0060
9 N -0.9458 -5.9801 0.4308 N.4 1 UNK -0.3604
10 C8 2.1354 -3.9529 0.3634 C.3 1 UNK 0.0013
11 C9 5.1220 0.4600 0.1273 C.2 1 UNK 0.2340
12 C10 5.1074 -0.9948 -0.2455 C.3 1 UNK 0.0996
13 O 4.1872 0.9604 0.7322 O.2 1 UNK -0.2738
14 N1 3.7882 -1.6025 -0.1673 N.am 1 UNK -0.3025
15 O1 3.7252 -1.5490 2.1034 O.2 1 UNK -0.2738
16 C11 3.2260 -1.8556 1.0327 C.2 1 UNK 0.2343
17 C12 1.9061 -2.5696 1.0075 C.3 1 UNK 0.1034
18 N2 0.9645 -1.7926 0.2211 N.am 1 UNK -0.3022
19 C13 -0.3570 -1.9063 0.4659 C.2 1 UNK 0.2343
20 C14 -1.2895 -1.1347 -0.4271 C.3 1 UNK 0.1034
21 O2 -0.8220 -2.6037 1.3535 O.2 1 UNK -0.2738
22 C15 -0.5943 -0.6711 -1.7219 C.3 1 UNK -0.0007
23 N3 -2.4291 -1.9579 -0.7880 N.am 1 UNK -0.3021
24 C16 0.2417 0.5687 -1.4239 C.3 1 UNK -0.0449
25 C17 -0.3664 1.6968 -0.8678 C.3 1 UNK -0.0551
26 C18 1.6113 0.5761 -1.7019 C.3 1 UNK -0.0551
27 C19 0.3971 2.8292 -0.5758 C.3 1 UNK -0.0199
28 C20 2.3726 1.7133 -1.4208 C.3 1 UNK -0.0199
29 C21 1.7665 2.8359 -0.8504 C.3 1 UNK 0.1169
30 O3 2.5244 3.9619 -0.5560 O.3 1 UNK -0.5068
31 C22 -3.5445 -1.8867 -0.0373 C.2 1 UNK 0.2362
32 C23 -4.6980 -2.7393 -0.4819 C.3 1 UNK 0.1226
33 N4 -5.9435 -2.2524 0.0861 N.am 1 UNK -0.3006
34 C24 -4.4425 -4.2058 -0.0890 C.3 1 UNK 0.0711
35 O4 -3.6520 -1.1737 0.9477 O.2 1 UNK -0.2737
36 C25 -7.0989 -2.4823 -0.5678 C.2 1 UNK 0.2343
37 C26 -8.3462 -1.9187 0.0491 C.3 1 UNK 0.1034
38 C27 -8.5827 -2.5485 1.4349 C.3 1 UNK 0.0013
39 C28 -9.0551 -3.9844 1.2435 C.3 1 UNK -0.0201
40 O5 -7.1782 -3.1068 -1.6133 O.2 1 UNK -0.2738
41 C29 -10.3646 -4.3951 0.9790 C.3 1 UNK 0.0060
42 N5 -10.3385 -5.7410 0.8694 N.4 1 UNK -0.3604
43 C30 -8.2570 -5.1233 1.2972 C.3 1 UNK 0.0029
44 C31 -9.0893 -6.2069 1.0522 C.3 1 UNK 0.0467
45 C32 -6.3906 -6.5834 1.5118 C.3 1 UNK -0.0611
46 C33 -7.2254 -7.6789 1.2532 C.3 1 UNK -0.0598
47 C34 -6.8920 -5.2769 1.5384 C.3 1 UNK -0.0523
48 C35 -8.5963 -7.5117 1.0244 C.3 1 UNK -0.0378
49 N6 -8.2329 -0.4745 0.1514 N.am 1 UNK -0.3022
50 C36 -9.3069 0.2422 0.5386 C.2 1 UNK 0.2343
51 C37 -9.1208 1.7319 0.6094 C.3 1 UNK 0.1048
52 O6 -10.3853 -0.2553 0.8226 O.2 1 UNK -0.2738
53 C38 -7.9423 2.0729 1.5420 C.3 1 UNK 0.0160
54 C39 -7.6330 3.5616 1.4353 C.3 1 UNK 0.0375
55 N7 -8.1953 4.5058 2.2075 N.4 1 UNK -0.3481
56 C40 -6.7548 4.1789 0.5471 C.3 1 UNK 0.0485
57 C41 -7.7321 5.7160 1.8443 C.3 1 UNK 0.0935
58 N8 -6.8625 5.4900 0.8387 N.3 1 UNK -0.2440
59 N9 -10.3285 2.3778 1.0966 N.am 1 UNK -0.3021
60 C42 -10.6968 3.5743 0.5953 C.2 1 UNK 0.2340
61 O7 -11.6876 4.1588 1.0025 O.2 1 UNK -0.2738
62 C43 -9.8534 4.1912 -0.4899 C.3 1 UNK 0.0998
63 C44 -10.2261 5.6683 -0.7480 C.3 1 UNK -0.0177
64 C45 -10.8383 5.7404 -2.1627 C.3 1 UNK 0.0261
65 C46 -10.6844 4.3396 -2.6724 C.2 1 UNK 0.2137
66 N10 -10.1457 3.5332 -1.7462 N.am 1 UNK -0.3040
67 O8 -11.0154 4.0040 -3.7974 O.2 1 UNK -0.2758
68 C47 6.1725 -1.7720 0.5537 C.3 1 UNK -0.0236
69 C48 6.1719 -3.2561 0.1409 C.3 1 UNK -0.0446
70 C49 7.1355 -4.0391 1.0511 C.3 1 UNK -0.0626
71 C50 6.6279 -3.3928 -1.3236 C.3 1 UNK -0.0626
72 N11 6.2205 1.1376 -0.2584 N.am 1 UNK -0.3025
73 C51 6.3273 2.5550 0.0360 C.3 1 UNK 0.0997
74 C52 7.7411 3.0147 -0.1964 C.2 1 UNK 0.2365
75 N12 8.2689 3.9199 0.6555 N.am 1 UNK -0.2884
76 O9 8.3646 2.5536 -1.1391 O.2 1 UNK -0.2735
77 C53 5.3570 3.3522 -0.8579 C.3 1 UNK -0.0231
78 C54 5.3620 4.8432 -0.4701 C.3 1 UNK -0.0201
79 C55 6.2445 5.6245 -1.4605 C.3 1 UNK 0.0646
80 N13 7.3967 6.1678 -0.7662 N.pl3 1 UNK -0.2787
81 C56 7.4972 7.4431 -0.5282 C.cat 1 UNK 0.3410
82 N14 6.5659 8.2723 -0.8984 N.pl3 1 UNK -0.2919
83 N15 8.5106 7.8811 0.0694 N.pl3 1 UNK -0.2919
84 C57 7.4929 4.4293 1.7661 C.3 1 UNK 0.0156
85 C58 8.4325 5.4938 2.3654 C.3 1 UNK -0.0350
86 C59 9.6215 4.4013 0.4634 C.3 1 UNK 0.1023
87 C60 9.7156 5.5338 1.5048 C.3 1 UNK -0.0243
88 O10 10.2707 2.2428 1.1910 O.2 1 UNK -0.2738
89 C61 12.9584 2.7053 0.9245 C.3 1 UNK 0.0879
90 C62 10.6338 3.3404 0.7982 C.2 1 UNK 0.2340
91 N16 11.9265 3.6838 0.6331 N.am 1 UNK -0.3052
92 C63 13.0734 1.7418 -0.2207 C.2 1 UNK 0.2277
93 N17 12.3608 0.6045 -0.1374 N.am 1 UNK -0.3280
94 O11 13.7927 2.0066 -1.1696 O.2 1 UNK -0.2743
95 O12 -5.1953 -5.0668 -0.9468 O.3 1 UNK -0.3927
96 H 0.9098 -3.1319 -2.2642 H 1 UNK 0.0624
97 H1 -2.9713 -6.0615 -1.5156 H 1 UNK 0.0638
98 H2 -0.9373 -3.2004 -3.8665 H 1 UNK 0.0618
99 H3 -2.8479 -4.6258 -3.4902 H 1 UNK 0.0618
100 H4 0.6002 -5.9370 1.8998 H 1 UNK 0.0810
101 H5 -1.5775 -6.6263 0.8215 H 1 UNK 0.1653
102 H6 2.6278 -3.8240 -0.5778 H 1 UNK 0.0337
103 H7 2.7384 -4.5416 1.0227 H 1 UNK 0.0337
104 H8 5.3681 -1.0539 -1.2816 H 1 UNK 0.0594
105 H9 3.3036 -1.8301 -0.9935 H 1 UNK 0.1495
106 H10 1.5087 -2.6893 1.9937 H 1 UNK 0.0598
107 H11 1.2881 -1.1877 -0.4850 H 1 UNK 0.1495
108 H12 -1.6060 -0.2720 0.1211 H 1 UNK 0.0598
109 H13 -1.3322 -0.4365 -2.4604 H 1 UNK 0.0336
110 H14 0.0379 -1.4517 -2.0906 H 1 UNK 0.0336
111 H15 -2.3872 -2.5575 -1.5677 H 1 UNK 0.1495
112 H16 -1.3798 1.6934 -0.6728 H 1 UNK 0.0621
113 H17 2.0595 -0.2571 -2.1141 H 1 UNK 0.0621
114 H18 -0.0500 3.6600 -0.1576 H 1 UNK 0.0654
115 H19 3.3822 1.7243 -1.6343 H 1 UNK 0.0654
116 H20 2.1170 4.7140 -0.1736 H 1 UNK 0.2921
117 H21 -4.7848 -2.6832 -1.5469 H 1 UNK 0.0618
118 H22 -5.9432 -1.7603 0.9388 H 1 UNK 0.1496
119 H23 -4.7440 -4.3609 0.9258 H 1 UNK 0.0580
120 H24 -3.4001 -4.4255 -0.1888 H 1 UNK 0.0580
121 H25 -9.1854 -2.1523 -0.5722 H 1 UNK 0.0598
122 H26 -9.3289 -1.9909 1.9614 H 1 UNK 0.0337
123 H27 -7.6752 -2.5353 2.0016 H 1 UNK 0.0337
124 H28 -11.1928 -3.7865 0.8854 H 1 UNK 0.0810
125 H29 -11.1245 -6.3033 0.6818 H 1 UNK 0.1653
126 H30 -5.3861 -6.7432 1.6861 H 1 UNK 0.0618
127 H31 -6.8213 -8.6282 1.2310 H 1 UNK 0.0618
128 H32 -6.2813 -4.4667 1.7273 H 1 UNK 0.0624
129 H33 -9.2147 -8.3178 0.8432 H 1 UNK 0.0638
130 H34 -7.3828 -0.0248 -0.0593 H 1 UNK 0.1495
131 H35 -8.9112 2.0912 -0.3764 H 1 UNK 0.0598
132 H36 -7.0816 1.5069 1.2526 H 1 UNK 0.0351
133 H37 -8.2013 1.8311 2.5516 H 1 UNK 0.0351
134 H38 -8.8455 4.3385 2.9276 H 1 UNK 0.1665
135 H39 -6.1592 3.7345 -0.1690 H 1 UNK 0.0848
136 H40 -7.9893 6.6288 2.2514 H 1 UNK 0.1027
137 H41 -10.8757 1.9432 1.7901 H 1 UNK 0.1495
138 H42 -8.8363 4.0978 -0.1711 H 1 UNK 0.0595
139 H43 -9.3515 6.2824 -0.6947 H 1 UNK 0.0292
140 H44 -10.9204 6.0201 -0.0138 H 1 UNK 0.0292
141 H45 -10.3034 6.4337 -2.7777 H 1 UNK 0.0359
142 H46 -11.8533 6.0792 -2.1646 H 1 UNK 0.0359
143 H47 -9.9650 2.5787 -1.9062 H 1 UNK 0.1494
144 H48 5.9551 -1.6960 1.5986 H 1 UNK 0.0290
145 H49 7.1358 -1.3537 0.3488 H 1 UNK 0.0290
146 H50 5.1816 -3.6491 0.2395 H 1 UNK 0.0296
147 H51 8.1240 -3.6425 0.9490 H 1 UNK 0.0232
148 H52 7.1342 -5.0710 0.7681 H 1 UNK 0.0232
149 H53 6.8180 -3.9480 2.0688 H 1 UNK 0.0232
150 H54 7.6182 -3.0009 -1.4269 H 1 UNK 0.0232
151 H55 5.9605 -2.8471 -1.9574 H 1 UNK 0.0232
152 H56 6.6219 -4.4254 -1.6041 H 1 UNK 0.0232
153 H57 6.9459 0.6747 -0.7367 H 1 UNK 0.1495
154 H58 6.0687 2.7231 1.0606 H 1 UNK 0.0594
155 H59 4.3680 2.9614 -0.7391 H 1 UNK 0.0289
156 H60 5.6720 3.2599 -1.8763 H 1 UNK 0.0289
157 H61 5.7523 4.9535 0.5201 H 1 UNK 0.0296
158 H62 4.3630 5.2250 -0.5025 H 1 UNK 0.0296
159 H63 5.6769 6.4247 -1.8877 H 1 UNK 0.0655
160 H64 6.5763 4.9653 -2.2353 H 1 UNK 0.0655
161 H65 8.1140 5.5619 -0.4704 H 1 UNK 0.2578
162 H66 5.7675 7.9383 -1.3676 H 1 UNK 0.2545
163 H67 6.6594 9.2339 -0.7094 H 1 UNK 0.2545
164 H68 9.2208 7.2613 0.3535 H 1 UNK 0.2545
165 H69 8.5952 8.8444 0.2540 H 1 UNK 0.2545
166 H70 7.2798 3.6574 2.4758 H 1 UNK 0.0465
167 H71 6.5374 4.8155 1.4786 H 1 UNK 0.0465
168 H72 8.6791 5.2347 3.3738 H 1 UNK 0.0281
169 H73 7.9561 6.4519 2.3688 H 1 UNK 0.0281
170 H74 9.8170 4.6979 -0.5459 H 1 UNK 0.0597
171 H75 10.5747 5.3868 2.1255 H 1 UNK 0.0288
172 H76 9.8089 6.4819 1.0177 H 1 UNK 0.0288
173 H77 13.8940 3.2050 1.0653 H 1 UNK 0.0558
174 H78 12.7014 2.1710 1.8152 H 1 UNK 0.0558
175 H79 12.1675 4.5853 0.3194 H 1 UNK 0.1492
176 H80 11.7938 0.4354 0.6494 H 1 UNK 0.1450
177 H81 12.4061 -0.0591 -0.8633 H 1 UNK 0.1450
178 H82 -6.1403 -4.8676 -0.8563 H 1 UNK 0.2095
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 2 4 1
4 3 5 1
5 4 6 1
6 5 6 1
7 7 1 1
8 10 7 1
9 7 8 1
10 9 2 1
11 8 9 1
12 72 11 am
13 11 12 1
14 12 68 1
15 11 13 2
16 12 14 1
17 14 16 am
18 16 15 2
19 17 10 1
20 16 17 1
21 17 18 1
22 18 19 am
23 19 21 2
24 19 20 1
25 20 22 1
26 20 23 1
27 22 24 1
28 23 31 am
29 24 25 1
30 24 26 1
31 25 27 1
32 26 28 1
33 27 29 1
34 28 29 1
35 29 30 1
36 31 35 2
37 31 32 1
38 32 33 1
39 32 34 1
40 33 36 am
41 34 95 1
42 36 40 2
43 36 37 1
44 37 38 1
45 37 49 1
46 38 39 1
47 39 41 1
48 41 42 1
49 39 43 1
50 43 47 1
51 44 42 1
52 43 44 1
53 44 48 1
54 45 46 1
55 47 45 1
56 48 46 1
57 49 50 am
58 50 52 2
59 50 51 1
60 51 53 1
61 53 54 1
62 54 55 1
63 54 56 1
64 55 57 1
65 56 58 1
66 58 57 1
67 51 59 1
68 59 60 am
69 60 61 2
70 60 62 1
71 62 63 1
72 63 64 1
73 65 64 1
74 65 67 2
75 62 66 1
76 66 65 am
77 68 69 1
78 69 70 1
79 69 71 1
80 73 72 1
81 74 73 1
82 73 77 1
83 75 74 am
84 74 76 2
85 75 84 1
86 77 78 1
87 78 79 1
88 79 80 1
89 80 81 1
90 81 82 1
91 81 83 2
92 85 84 1
93 86 75 1
94 90 86 1
95 87 85 1
96 86 87 1
97 89 92 1
98 90 88 2
99 91 89 1
100 91 90 am
101 92 93 am
102 92 94 2
103 3 96 1
104 4 97 1
105 5 98 1
106 6 99 1
107 8 100 1
108 9 101 1
109 10 102 1
110 10 103 1
111 12 104 1
112 14 105 1
113 17 106 1
114 18 107 1
115 20 108 1
116 22 109 1
117 22 110 1
118 23 111 1
119 25 112 1
120 26 113 1
121 27 114 1
122 28 115 1
123 30 116 1
124 32 117 1
125 33 118 1
126 34 119 1
127 34 120 1
128 37 121 1
129 38 122 1
130 38 123 1
131 41 124 1
132 42 125 1
133 45 126 1
134 46 127 1
135 47 128 1
136 48 129 1
137 49 130 1
138 51 131 1
139 53 132 1
140 53 133 1
141 55 134 1
142 56 135 1
143 57 136 1
144 59 137 1
145 62 138 1
146 63 139 1
147 63 140 1
148 64 141 1
149 64 142 1
150 66 143 1
151 68 144 1
152 68 145 1
153 69 146 1
154 70 147 1
155 70 148 1
156 70 149 1
157 71 150 1
158 71 151 1
159 71 152 1
160 72 153 1
161 73 154 1
162 77 155 1
163 77 156 1
164 78 157 1
165 78 158 1
166 79 159 1
167 79 160 1
168 80 161 1
169 82 162 1
170 82 163 1
171 83 164 1
172 83 165 1
173 84 166 1
174 84 167 1
175 85 168 1
176 85 169 1
177 86 170 1
178 87 171 1
179 87 172 1
180 89 173 1
181 89 174 1
182 91 175 1
183 93 176 1
184 93 177 1
185 95 178 1
@<TRIPOS>MOLECULE
FDBD01508
93 94 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.2362 4.7509 2.0093 O.3 1 UNK -0.3581
2 O1 -0.7624 2.8133 0.3225 O.2 1 UNK -0.2737
3 O2 -2.3399 0.0865 1.6030 O.2 1 UNK -0.2688
4 O3 1.5045 -0.4601 -2.5933 O.2 1 UNK -0.2737
5 O4 2.8693 3.2419 0.9364 O.2 1 UNK -0.2756
6 O5 5.2194 -3.7400 -1.5701 O.3 1 UNK -0.3927
7 O6 2.7231 -2.8762 0.8612 O.2 1 UNK -0.2737
8 O7 -0.0771 -1.4144 0.2755 O.2 1 UNK -0.2733
9 O8 -0.8384 -5.4144 1.0261 O.3 1 UNK -0.3927
10 O9 -6.9990 -3.0143 0.5351 O.2 1 UNK -0.2527
11 N -4.9296 2.1014 -0.0841 N.pl3 1 UNK -0.2334
12 N1 -2.7572 0.3349 -0.6854 N.am 1 UNK -0.2962
13 N2 -0.3816 1.8045 -1.7319 N.am 1 UNK -0.3114
14 N3 -5.9489 4.2228 0.3305 N.2 1 UNK -0.0847
15 N4 3.2665 2.0403 -1.0121 N.am 1 UNK -0.3025
16 N5 -7.2028 2.3379 -0.2379 N.pl3 1 UNK -0.2517
17 N6 3.2096 -0.7192 -1.0439 N.am 1 UNK -0.3005
18 N7 7.4085 3.0755 -0.3588 N.4 1 UNK 0.2211
19 N8 -1.9927 -2.7349 0.1023 N.am 1 UNK -0.2788
20 N9 1.3882 -3.3003 -1.0005 N.am 1 UNK -0.3005
21 N10 8.1080 -1.1538 2.8333 N.4 1 UNK 0.2185
22 N11 -4.7148 -3.4075 0.2753 N.am 1 UNK -0.2743
23 N12 -6.2240 -5.1441 0.1715 N.am 1 UNK -0.3131
24 C -3.5639 2.5481 0.1074 C.3 1 UNK 0.1013
25 C1 -2.6301 1.7804 -0.8185 C.3 1 UNK 0.1316
26 C2 -3.5195 4.0531 -0.1752 C.3 1 UNK 0.0433
27 C3 -4.6117 4.7661 0.6311 C.3 1 UNK 0.2145
28 C4 -1.1686 2.1855 -0.6532 C.2 1 UNK 0.2367
29 C5 -6.0072 2.9585 0.0288 C.cat 1 UNK 0.3651
30 C6 1.9859 1.3819 -1.0955 C.3 1 UNK 0.1149
31 C7 0.9992 2.2349 -1.8896 C.3 1 UNK 0.0386
32 C8 6.1145 2.4317 -0.1131 C.3 1 UNK -0.0158
33 C9 -2.6528 -0.3633 0.5062 C.2 1 UNK 0.2601
34 C10 5.0036 3.4935 -0.1824 C.3 1 UNK 0.0668
35 C11 2.2213 0.0012 -1.7067 C.2 1 UNK 0.2355
36 C12 6.1346 1.7316 1.2613 C.3 1 UNK -0.0045
37 C13 3.6051 2.9237 0.0059 C.2 1 UNK 0.2190
38 C14 3.4781 -2.1283 -1.3033 C.3 1 UNK 0.1226
39 C15 7.1740 0.6109 1.4135 C.3 1 UNK -0.0076
40 C16 -2.9753 -1.8024 0.3378 C.2 1 UNK 0.1100
41 C17 0.1604 -3.7419 -0.3499 C.3 1 UNK 0.1229
42 C18 2.5286 -2.8443 -0.3520 C.2 1 UNK 0.2363
43 C19 7.1007 -0.1005 2.7643 C.3 1 UNK -0.0352
44 C20 4.9280 -2.4734 -1.0050 C.3 1 UNK 0.0711
45 C21 -0.6256 -2.4878 0.0349 C.2 1 UNK 0.2399
46 C22 -4.2715 -2.1314 0.4104 C.2 1 UNK 0.0240
47 C23 0.3551 -4.6779 0.8337 C.3 1 UNK 0.0711
48 C24 -6.0557 -3.7808 0.3450 C.2 1 UNK 0.3009
49 H -4.9174 5.1987 2.5350 H 1 UNK 0.2134
50 H1 6.1432 -3.9714 -1.3860 H 1 UNK 0.2095
51 H2 -0.7290 -6.0165 1.7787 H 1 UNK 0.2095
52 H3 -5.0947 1.1556 -0.3019 H 1 UNK 0.2447
53 H4 -2.9302 -0.1843 -1.5038 H 1 UNK 0.1499
54 H5 -0.7744 1.2186 -2.4187 H 1 UNK 0.1488
55 H6 3.9342 1.8546 -1.7114 H 1 UNK 0.1495
56 H7 -7.2205 1.3798 -0.4638 H 1 UNK 0.2412
57 H8 -8.0423 2.8510 -0.2032 H 1 UNK 0.2412
58 H9 3.7537 -0.2552 -0.3673 H 1 UNK 0.1496
59 H10 7.3913 3.5372 -1.2682 H 1 UNK 0.1997
60 H11 8.1461 2.3710 -0.3490 H 1 UNK 0.1997
61 H12 7.5884 3.7662 0.3698 H 1 UNK 0.1997
62 H13 -2.2844 -3.6656 -0.0313 H 1 UNK 0.1550
63 H14 1.4108 -3.3277 -1.9844 H 1 UNK 0.1496
64 H15 8.0498 -1.6211 3.7381 H 1 UNK 0.1994
65 H16 9.0357 -0.7450 2.7208 H 1 UNK 0.1994
66 H17 7.9427 -1.8316 2.0892 H 1 UNK 0.1994
67 H18 -4.0470 -4.1136 0.1182 H 1 UNK 0.1559
68 H19 -7.1267 -5.5361 0.1989 H 1 UNK 0.1465
69 H20 -5.4410 -5.7215 0.0207 H 1 UNK 0.1465
70 H21 -3.2387 2.3637 1.1100 H 1 UNK 0.0694
71 H22 -2.9445 2.0518 -1.8046 H 1 UNK 0.0628
72 H23 -3.6806 4.2233 -1.2192 H 1 UNK 0.0357
73 H24 -2.5625 4.4377 0.1096 H 1 UNK 0.0357
74 H25 -4.6946 5.7938 0.3449 H 1 UNK 0.1046
75 H26 1.5426 1.2569 -0.1297 H 1 UNK 0.0610
76 H27 1.0803 3.2485 -1.5567 H 1 UNK 0.0485
77 H28 1.2495 2.1325 -2.9249 H 1 UNK 0.0485
78 H29 5.9237 1.6888 -0.8591 H 1 UNK 0.0854
79 H30 5.0492 3.9691 -1.1398 H 1 UNK 0.0414
80 H31 5.1741 4.1796 0.6208 H 1 UNK 0.0414
81 H32 5.1662 1.3093 1.4311 H 1 UNK 0.0322
82 H33 6.4055 2.4841 1.9721 H 1 UNK 0.0322
83 H34 3.3284 -2.4042 -2.3262 H 1 UNK 0.0618
84 H35 8.1501 1.0357 1.3057 H 1 UNK 0.0319
85 H36 6.9669 -0.1188 0.6588 H 1 UNK 0.0319
86 H37 -0.3832 -4.3470 -1.0451 H 1 UNK 0.0618
87 H38 7.2756 0.6078 3.5470 H 1 UNK 0.0813
88 H39 6.1303 -0.5369 2.8773 H 1 UNK 0.0813
89 H40 5.5699 -1.7320 -1.4329 H 1 UNK 0.0580
90 H41 5.0858 -2.5013 0.0529 H 1 UNK 0.0580
91 H42 -4.9627 -1.3832 0.5761 H 1 UNK 0.0803
92 H43 1.1646 -5.3485 0.6340 H 1 UNK 0.0580
93 H44 0.5829 -4.1132 1.7136 H 1 UNK 0.0580
@<TRIPOS>BOND
1 1 27 1
2 2 28 2
3 3 33 2
4 4 35 2
5 5 37 2
6 6 44 1
7 7 42 2
8 8 45 2
9 9 47 1
10 10 48 2
11 11 24 1
12 11 29 1
13 12 25 1
14 12 33 am
15 13 28 am
16 13 31 1
17 14 27 1
18 14 29 2
19 15 30 1
20 15 37 am
21 16 29 1
22 17 35 am
23 17 38 1
24 18 32 1
25 19 40 1
26 19 45 am
27 20 41 1
28 20 42 am
29 21 43 1
30 22 46 1
31 22 48 am
32 23 48 am
33 24 25 1
34 24 26 1
35 25 28 1
36 26 27 1
37 30 31 1
38 30 35 1
39 32 34 1
40 32 36 1
41 33 40 1
42 34 37 1
43 36 39 1
44 38 42 1
45 38 44 1
46 39 43 1
47 40 46 2
48 41 45 1
49 41 47 1
50 1 49 1
51 6 50 1
52 9 51 1
53 11 52 1
54 12 53 1
55 13 54 1
56 15 55 1
57 16 56 1
58 16 57 1
59 17 58 1
60 18 59 1
61 18 60 1
62 18 61 1
63 19 62 1
64 20 63 1
65 21 64 1
66 21 65 1
67 21 66 1
68 22 67 1
69 23 68 1
70 23 69 1
71 24 70 1
72 25 71 1
73 26 72 1
74 26 73 1
75 27 74 1
76 30 75 1
77 31 76 1
78 31 77 1
79 32 78 1
80 34 79 1
81 34 80 1
82 36 81 1
83 36 82 1
84 38 83 1
85 39 84 1
86 39 85 1
87 41 86 1
88 43 87 1
89 43 88 1
90 44 89 1
91 44 90 1
92 46 91 1
93 47 92 1
94 47 93 1
@<TRIPOS>MOLECULE
FDBD01509
40 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.4911 -1.9927 -0.5234 O.3 1 UNK -0.4914
2 O1 -6.4824 -0.2129 0.2469 O.3 1 UNK -0.4915
3 O2 1.5147 2.4305 -0.1190 O.2 1 UNK -0.2705
4 O3 4.7706 -3.0349 -0.4478 O.co2 1 UNK -0.5446
5 O4 2.8959 -2.4162 0.6787 O.co2 1 UNK -0.5446
6 N 2.2725 0.2121 0.0131 N.am 1 UNK -0.2814
7 C -2.5260 1.0329 0.0648 C.ar 1 UNK -0.0212
8 C1 3.6814 0.3554 -0.0199 C.ar 1 UNK 0.0425
9 C2 -4.1825 -0.7054 -0.2020 C.ar 1 UNK 0.1620
10 C3 -2.8546 -0.2828 -0.2618 C.ar 1 UNK -0.0092
11 C4 -5.1819 0.1878 0.1843 C.ar 1 UNK 0.1615
12 C5 -3.5255 1.9261 0.4510 C.ar 1 UNK -0.0509
13 C6 4.5000 -0.7606 0.0383 C.ar 1 UNK 0.0185
14 C7 -4.8534 1.5036 0.5107 C.ar 1 UNK -0.0157
15 C8 -1.1414 1.4737 0.0024 C.2 1 UNK -0.0496
16 C9 4.2104 1.6332 -0.1114 C.ar 1 UNK -0.0398
17 C10 -0.0619 0.6596 0.0234 C.2 1 UNK 0.0010
18 C11 5.8846 -0.5952 0.0044 C.ar 1 UNK -0.0511
19 C12 1.3217 1.2233 -0.0363 C.2 1 UNK 0.2411
20 C13 5.5951 1.7987 -0.1455 C.ar 1 UNK -0.0600
21 C14 6.4321 0.6845 -0.0876 C.ar 1 UNK -0.0610
22 C15 3.9610 -2.1114 0.1363 C.2 1 UNK 0.0734
23 C16 -4.4747 -2.9470 0.5363 C.3 1 UNK 0.0790
24 C17 -7.2648 -0.0622 -0.9361 C.3 1 UNK 0.0790
25 H 1.9285 -0.7080 0.0784 H 1 UNK 0.1551
26 H1 -2.1152 -0.9435 -0.5477 H 1 UNK 0.0661
27 H2 -3.2824 2.8995 0.6925 H 1 UNK 0.0625
28 H3 -5.5928 2.1644 0.7963 H 1 UNK 0.0655
29 H4 -0.9690 2.4891 -0.0632 H 1 UNK 0.0625
30 H5 3.5862 2.4539 -0.1539 H 1 UNK 0.0636
31 H6 -0.1945 -0.3622 0.0813 H 1 UNK 0.0670
32 H7 6.5040 -1.4196 0.0474 H 1 UNK 0.0625
33 H8 6.0002 2.7454 -0.2136 H 1 UNK 0.0618
34 H9 7.4565 0.8068 -0.1128 H 1 UNK 0.0618
35 H10 -4.7331 -3.9115 0.1517 H 1 UNK 0.0660
36 H11 -5.1829 -2.6603 1.2854 H 1 UNK 0.0660
37 H12 -3.4959 -2.9852 0.9668 H 1 UNK 0.0660
38 H13 -8.2593 -0.4120 -0.7530 H 1 UNK 0.0660
39 H14 -6.8265 -0.6321 -1.7286 H 1 UNK 0.0660
40 H15 -7.2956 0.9706 -1.2142 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 9 1
2 1 23 1
3 2 11 1
4 2 24 1
5 3 19 2
6 4 22 ar
7 5 22 ar
8 6 8 1
9 6 19 am
10 7 10 ar
11 7 12 ar
12 7 15 1
13 8 13 ar
14 8 16 ar
15 9 10 ar
16 9 11 ar
17 11 14 ar
18 12 14 ar
19 13 18 ar
20 13 22 1
21 15 17 2
22 16 20 ar
23 17 19 1
24 18 21 ar
25 20 21 ar
26 6 25 1
27 10 26 1
28 12 27 1
29 14 28 1
30 15 29 1
31 16 30 1
32 17 31 1
33 18 32 1
34 20 33 1
35 21 34 1
36 23 35 1
37 23 36 1
38 23 37 1
39 24 38 1
40 24 39 1
41 24 40 1
@<TRIPOS>MOLECULE
FDBD01510
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.7238 -1.3807 0.4065 S.O2 1 UNK 0.0744
2 O 4.3055 -2.0292 -0.3569 O.2 1 UNK -0.3587
3 O1 -4.0243 -2.0609 1.6514 O.2 1 UNK -0.1499
4 O2 -4.2784 -1.8566 -0.8460 O.2 1 UNK -0.1499
5 O3 -4.1079 0.8996 -1.6885 O.2 1 UNK -0.2743
6 N -4.0637 0.2867 0.5775 N.am 1 UNK -0.1855
7 N1 4.4040 -0.6474 -0.2491 N.ar 1 UNK -0.0774
8 C 2.2248 -1.2791 -0.1101 C.ar 1 UNK 0.0516
9 C1 0.7944 -1.3044 0.0140 C.ar 1 UNK -0.0123
10 C2 -1.9633 -1.3511 0.2537 C.ar 1 UNK 0.1086
11 C3 3.1462 -0.2216 -0.1023 C.ar 1 UNK 0.1213
12 C4 3.0005 -2.3935 -0.2726 C.ar 1 UNK 0.1425
13 C5 -0.0062 -1.2155 -1.1247 C.ar 1 UNK -0.0520
14 C6 0.2053 -1.4170 1.2734 C.ar 1 UNK -0.0520
15 C7 -1.3957 -1.2384 -1.0037 C.ar 1 UNK -0.0345
16 C8 -1.1841 -1.4413 1.3942 C.ar 1 UNK -0.0345
17 C9 2.8696 1.1844 0.0407 C.ar 1 UNK 0.0043
18 C10 2.7250 -3.8344 -0.3697 C.3 1 UNK -0.0031
19 C11 2.8422 1.7604 1.3086 C.ar 1 UNK -0.0524
20 C12 2.6301 1.9626 -1.0893 C.ar 1 UNK -0.0524
21 C13 -4.1894 1.2146 -0.5060 C.2 1 UNK 0.2317
22 C14 -4.4042 2.6423 -0.0648 C.3 1 UNK 0.0226
23 C15 2.5735 3.1222 1.4474 C.ar 1 UNK -0.0611
24 C16 2.3629 3.3247 -0.9507 C.ar 1 UNK -0.0611
25 C17 2.3343 3.9046 0.3177 C.ar 1 UNK -0.0617
26 C18 -3.0776 3.3690 0.0493 C.3 1 UNK -0.0569
27 H -4.1820 0.6353 1.4906 H 1 UNK 0.1765
28 H1 0.4294 -1.1328 -2.0566 H 1 UNK 0.0624
29 H2 0.7976 -1.4823 2.1160 H 1 UNK 0.0624
30 H3 -1.9937 -1.1721 -1.8422 H 1 UNK 0.0637
31 H4 -1.6260 -1.5255 2.3230 H 1 UNK 0.0637
32 H5 3.6451 -4.3657 -0.4958 H 1 UNK 0.0309
33 H6 2.0880 -4.0200 -1.2092 H 1 UNK 0.0309
34 H7 2.2413 -4.1662 0.5252 H 1 UNK 0.0309
35 H8 3.0203 1.1808 2.1437 H 1 UNK 0.0624
36 H9 2.6503 1.5324 -2.0272 H 1 UNK 0.0624
37 H10 -4.8911 2.6468 0.8880 H 1 UNK 0.0356
38 H11 -5.0105 3.1414 -0.7916 H 1 UNK 0.0356
39 H12 2.5517 3.5508 2.3859 H 1 UNK 0.0618
40 H13 2.1864 3.9035 -1.7867 H 1 UNK 0.0618
41 H14 2.1362 4.9122 0.4202 H 1 UNK 0.0618
42 H15 -2.4630 2.8776 0.7743 H 1 UNK 0.0234
43 H16 -3.2498 4.3801 0.3542 H 1 UNK 0.0234
44 H17 -2.5842 3.3619 -0.9001 H 1 UNK 0.0234
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 6 1
4 1 10 1
5 2 7 ar
6 2 12 ar
7 5 21 2
8 6 21 am
9 7 11 ar
10 8 9 1
11 8 11 ar
12 8 12 ar
13 9 13 ar
14 9 14 ar
15 10 15 ar
16 10 16 ar
17 11 17 1
18 12 18 1
19 13 15 ar
20 14 16 ar
21 17 19 ar
22 17 20 ar
23 19 23 ar
24 20 24 ar
25 21 22 1
26 22 26 1
27 23 25 ar
28 24 25 ar
29 6 27 1
30 13 28 1
31 14 29 1
32 15 30 1
33 16 31 1
34 18 32 1
35 18 33 1
36 18 34 1
37 19 35 1
38 20 36 1
39 22 37 1
40 22 38 1
41 23 39 1
42 24 40 1
43 25 41 1
44 26 42 1
45 26 43 1
46 26 44 1
@<TRIPOS>MOLECULE
FDBD01511
24 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.9929 2.6476 1.0550 Cl 1 UNK -0.0797
2 Cl1 4.9959 -1.2993 1.2086 Cl 1 UNK -0.0834
3 Cl2 -4.9750 -1.7896 0.3951 Cl 1 UNK -0.0835
4 O -0.0044 1.1637 -0.6411 O.3 1 UNK -0.4509
5 O1 1.9872 0.5101 -2.4666 O.3 1 UNK -0.5032
6 C 1.1584 0.5912 -0.2218 C.ar 1 UNK 0.1697
7 C1 -1.1835 0.4855 -0.3842 C.ar 1 UNK 0.1469
8 C2 2.1581 0.2636 -1.1379 C.ar 1 UNK 0.1605
9 C3 1.3454 0.3342 1.1363 C.ar 1 UNK -0.0143
10 C4 -2.1753 1.0681 0.3860 C.ar 1 UNK 0.0845
11 C5 -1.3345 -0.7824 -0.9203 C.ar 1 UNK -0.0165
12 C6 3.3449 -0.3210 -0.6957 C.ar 1 UNK 0.0018
13 C7 2.5321 -0.2503 1.5784 C.ar 1 UNK -0.0397
14 C8 -3.3536 0.3617 0.6281 C.ar 1 UNK -0.0215
15 C9 -2.5127 -1.4885 -0.6782 C.ar 1 UNK -0.0398
16 C10 3.5320 -0.5780 0.6625 C.ar 1 UNK 0.0447
17 C11 -3.5223 -0.9166 0.0959 C.ar 1 UNK 0.0426
18 H 1.1930 0.9025 -2.7719 H 1 UNK 0.2923
19 H1 0.6058 0.5765 1.8140 H 1 UNK 0.0656
20 H2 -0.5839 -1.2000 -1.4924 H 1 UNK 0.0655
21 H3 4.0845 -0.5634 -1.3734 H 1 UNK 0.0670
22 H4 2.6705 -0.4404 2.5833 H 1 UNK 0.0633
23 H5 -4.1005 0.7848 1.2009 H 1 UNK 0.0648
24 H6 -2.6375 -2.4343 -1.0719 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 10 1
2 2 16 1
3 3 17 1
4 4 6 1
5 4 7 1
6 5 8 1
7 6 8 ar
8 6 9 ar
9 7 10 ar
10 7 11 ar
11 8 12 ar
12 9 13 ar
13 10 14 ar
14 11 15 ar
15 12 16 ar
16 13 16 ar
17 14 17 ar
18 15 17 ar
19 5 18 1
20 9 19 1
21 11 20 1
22 12 21 1
23 13 22 1
24 14 23 1
25 15 24 1
@<TRIPOS>MOLECULE
FDBD01512
23 23 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -4.1229 0.9035 -1.2454 Cl 1 UNK -0.0945
2 Cl1 -3.8505 -0.0462 1.4978 Cl 1 UNK -0.0945
3 O 4.6339 0.6291 0.0127 O.3 1 UNK -0.5068
4 O1 -1.5026 1.4843 -0.2752 O.2 1 UNK -0.2723
5 N -0.7462 -0.7166 0.0200 N.am 1 UNK -0.2723
6 C 0.6072 -0.3778 0.0176 C.ar 1 UNK 0.0362
7 C1 1.0139 0.8724 0.4833 C.ar 1 UNK -0.0368
8 C2 1.5536 -1.2896 -0.4503 C.ar 1 UNK -0.0368
9 C3 -1.1907 -2.1352 0.1829 C.3 1 UNK 0.0084
10 C4 -1.7668 0.2859 -0.1342 C.2 1 UNK 0.2523
11 C5 2.3671 1.2110 0.4812 C.ar 1 UNK -0.0184
12 C6 2.9068 -0.9509 -0.4524 C.ar 1 UNK -0.0184
13 C7 3.3135 0.2993 0.0133 C.ar 1 UNK 0.1170
14 C8 -3.2162 -0.1692 -0.1513 C.3 1 UNK 0.1835
15 H 4.9072 1.4690 0.3256 H 1 UNK 0.2921
16 H1 0.3137 1.5469 0.8294 H 1 UNK 0.0637
17 H2 1.2526 -2.2147 -0.7949 H 1 UNK 0.0637
18 H3 -0.3339 -2.7678 0.2864 H 1 UNK 0.0433
19 H4 -1.7527 -2.4339 -0.6772 H 1 UNK 0.0433
20 H5 -1.8035 -2.2189 1.0561 H 1 UNK 0.0433
21 H6 2.6681 2.1360 0.8258 H 1 UNK 0.0655
22 H7 3.6070 -1.6254 -0.7985 H 1 UNK 0.0655
23 H8 -3.3063 -1.1794 -0.4922 H 1 UNK 0.0732
@<TRIPOS>BOND
1 1 14 1
2 2 14 1
3 3 13 1
4 4 10 2
5 5 6 1
6 5 9 1
7 5 10 am
8 6 7 ar
9 6 8 ar
10 7 11 ar
11 8 12 ar
12 10 14 1
13 11 13 ar
14 12 13 ar
15 3 15 1
16 7 16 1
17 8 17 1
18 9 18 1
19 9 19 1
20 9 20 1
21 11 21 1
22 12 22 1
23 14 23 1
@<TRIPOS>MOLECULE
FDBD01513
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.1475 0.8258 1.0526 S.3 1 UNK -0.1273
2 C -2.8389 1.3496 0.4742 C.3 1 UNK 0.0419
3 C1 -2.7103 2.6434 -0.3318 C.3 1 UNK -0.0484
4 H -3.6815 2.9692 -0.6408 H 1 UNK 0.0244
5 H1 -2.2574 3.3987 0.2759 H 1 UNK 0.0244
6 H2 -2.1020 2.4673 -1.1943 H 1 UNK 0.0244
7 C2 -3.7096 1.5877 1.7154 C.3 1 UNK -0.0484
8 H3 -3.2591 2.3404 2.3281 H 1 UNK 0.0244
9 H4 -4.6833 1.9109 1.4114 H 1 UNK 0.0244
10 H5 -3.7935 0.6778 2.2721 H 1 UNK 0.0244
11 C3 -3.2995 0.1753 -0.4159 C.3 1 UNK 0.1423
12 H6 -3.0041 0.4239 -1.4138 H 1 UNK 0.0632
13 C4 -4.7765 -0.0559 -0.4556 C.2 1 UNK 0.3774
14 O -5.3415 -1.0572 -0.0414 O.co2 1 UNK -0.2442
15 O1 -5.4114 1.0008 -1.0193 O.co2 1 UNK -0.2442
16 N -2.6914 -1.0315 0.1068 N.am 1 UNK -0.2707
17 C5 -2.0005 -1.9479 -0.6320 C.2 1 UNK 0.2402
18 C6 -0.8519 -1.9520 0.3964 C.3 1 UNK 0.1277
19 H7 -0.4825 -2.8321 0.8800 H 1 UNK 0.0622
20 N1 0.4398 -1.5115 -0.1490 N.am 1 UNK -0.3015
21 H8 0.5169 -1.3713 -1.1204 H 1 UNK 0.1495
22 C7 1.5622 -1.2831 0.6488 C.2 1 UNK 0.2180
23 C8 2.7841 -0.8518 -0.1473 C.3 1 UNK 0.0491
24 H9 3.6594 -1.2133 0.3507 H 1 UNK 0.0407
25 H10 2.7190 -1.2580 -1.1351 H 1 UNK 0.0407
26 C9 2.8702 0.6544 -0.2375 C.ar 1 UNK -0.0386
27 C10 3.5622 1.3533 0.7377 C.ar 1 UNK -0.0581
28 H11 4.0145 0.8510 1.5175 H 1 UNK 0.0620
29 C11 3.6412 2.7435 0.6544 C.ar 1 UNK -0.0615
30 H12 4.1540 3.2753 1.3750 H 1 UNK 0.0618
31 C12 3.0271 3.4149 -0.4029 C.ar 1 UNK -0.0617
32 H13 3.0856 4.4434 -0.4645 H 1 UNK 0.0618
33 C13 2.3340 2.6963 -1.3769 C.ar 1 UNK -0.0615
34 H14 1.8798 3.1930 -2.1592 H 1 UNK 0.0618
35 C14 2.2549 1.3062 -1.2935 C.ar 1 UNK -0.0581
36 H15 1.7434 0.7690 -2.0110 H 1 UNK 0.0620
37 O2 1.5785 -1.4267 1.8700 O.2 1 UNK -0.2754
38 O3 -2.1882 -2.4319 -1.7252 O.2 1 UNK -0.2734
39 C15 -1.6856 -0.9195 1.1673 C.3 1 UNK 0.1005
40 H16 -1.8087 -1.0862 2.2170 H 1 UNK 0.0640
@<TRIPOS>BOND
1 1 39 1
2 1 2 1
3 38 17 2
4 15 13 ar
5 14 13 ar
6 37 22 2
7 16 39 1
8 16 11 1
9 16 17 am
10 20 18 1
11 20 22 am
12 39 18 1
13 2 11 1
14 2 7 1
15 2 3 1
16 11 13 1
17 18 17 1
18 22 23 1
19 23 26 1
20 26 35 ar
21 26 27 ar
22 35 33 ar
23 27 29 ar
24 33 31 ar
25 29 31 ar
26 20 21 1
27 39 40 1
28 11 12 1
29 18 19 1
30 7 10 1
31 7 9 1
32 7 8 1
33 3 6 1
34 3 5 1
35 3 4 1
36 23 25 1
37 23 24 1
38 35 36 1
39 27 28 1
40 33 34 1
41 29 30 1
42 31 32 1
@<TRIPOS>MOLECULE
FDBD01514
54 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 4.0037 -2.1540 1.2097 S.3 1 UNK -0.0841
2 O -2.1146 1.5995 -0.0135 O.3 1 UNK -0.3712
3 O1 0.6831 1.5453 0.1691 O.3 1 UNK -0.4475
4 O2 2.4413 2.5953 -0.8185 O.2 1 UNK -0.2255
5 N -5.4244 -0.0071 0.1993 N.4 1 UNK 0.2369
6 N1 2.6371 0.3301 -0.1914 N.am 1 UNK -0.1877
7 N2 4.7419 1.4726 -0.4126 N.ar 1 UNK -0.2384
8 C -6.3818 1.0476 -0.1626 C.3 1 UNK -0.0318
9 C1 -5.8766 -1.3215 -0.2778 C.3 1 UNK -0.0318
10 C2 -7.7638 0.7645 0.4282 C.3 1 UNK -0.0123
11 C3 -7.2421 -1.6820 0.3094 C.3 1 UNK -0.0123
12 C4 -8.2782 -0.6065 0.0041 C.3 1 UNK -0.0434
13 C5 -4.0976 0.3020 -0.3331 C.3 1 UNK -0.0079
14 C6 -3.4024 1.3433 0.5292 C.3 1 UNK 0.0876
15 C7 -1.4102 2.5699 0.7516 C.3 1 UNK 0.0821
16 C8 -0.0390 2.7825 0.1396 C.3 1 UNK 0.1173
17 C9 1.9598 -0.9471 -0.2559 C.ar 1 UNK 0.0596
18 C10 4.0765 0.3480 -0.0266 C.ar 1 UNK 0.1483
19 C11 2.4753 -2.1178 0.3207 C.ar 1 UNK 0.0347
20 C12 4.7800 -0.7226 0.5272 C.ar 1 UNK 0.0535
21 C13 1.9549 1.5658 -0.3525 C.2 1 UNK 0.4129
22 C14 0.7576 -1.0709 -0.9868 C.ar 1 UNK -0.0387
23 C15 1.7728 -3.3343 0.2278 C.ar 1 UNK -0.0462
24 C16 6.1759 -0.6333 0.6405 C.ar 1 UNK -0.0432
25 C17 0.0669 -2.2821 -1.0830 C.ar 1 UNK -0.0599
26 C18 0.5701 -3.4145 -0.4648 C.ar 1 UNK -0.0606
27 C19 6.8477 0.5016 0.2169 C.ar 1 UNK -0.0424
28 C20 6.0865 1.5257 -0.2943 C.ar 1 UNK 0.0298
29 H -5.3678 -0.0447 1.2170 H 1 UNK 0.2034
30 H1 -6.4610 1.0967 -1.2285 H 1 UNK 0.0814
31 H2 -6.0279 1.9771 0.2319 H 1 UNK 0.0814
32 H3 -5.1636 -2.0636 0.0151 H 1 UNK 0.0814
33 H4 -5.9648 -1.2837 -1.3435 H 1 UNK 0.0814
34 H5 -8.4480 1.5137 0.0885 H 1 UNK 0.0317
35 H6 -7.6842 0.7797 1.4951 H 1 UNK 0.0317
36 H7 -7.1490 -1.7850 1.3704 H 1 UNK 0.0317
37 H8 -7.5681 -2.6000 -0.1331 H 1 UNK 0.0317
38 H9 -8.4781 -0.5981 -1.0470 H 1 UNK 0.0269
39 H10 -9.1739 -0.8239 0.5476 H 1 UNK 0.0269
40 H11 -4.1980 0.6807 -1.3288 H 1 UNK 0.0837
41 H12 -3.5101 -0.5923 -0.3338 H 1 UNK 0.0837
42 H13 -3.9763 2.2464 0.5358 H 1 UNK 0.0613
43 H14 -3.3096 0.9824 1.5322 H 1 UNK 0.0613
44 H15 -1.3037 2.2242 1.7586 H 1 UNK 0.0594
45 H16 -1.9524 3.4924 0.7519 H 1 UNK 0.0594
46 H17 -0.1454 3.1115 -0.8730 H 1 UNK 0.0721
47 H18 0.4937 3.5248 0.6964 H 1 UNK 0.0721
48 H19 0.3767 -0.2398 -1.4655 H 1 UNK 0.0637
49 H20 2.1562 -4.1788 0.6804 H 1 UNK 0.0629
50 H21 6.7072 -1.4210 1.0434 H 1 UNK 0.0630
51 H22 -0.8167 -2.3325 -1.6139 H 1 UNK 0.0618
52 H23 0.0576 -4.3087 -0.5177 H 1 UNK 0.0618
53 H24 7.8750 0.5751 0.2823 H 1 UNK 0.0633
54 H25 6.5693 2.3832 -0.6051 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 19 1
2 1 20 1
3 2 14 1
4 2 15 1
5 3 16 1
6 3 21 1
7 4 21 2
8 5 8 1
9 5 9 1
10 5 13 1
11 6 17 1
12 6 18 1
13 6 21 am
14 7 18 ar
15 7 28 ar
16 8 10 1
17 9 11 1
18 10 12 1
19 11 12 1
20 13 14 1
21 15 16 1
22 17 19 ar
23 17 22 ar
24 18 20 ar
25 19 23 ar
26 20 24 ar
27 22 25 ar
28 23 26 ar
29 24 27 ar
30 25 26 ar
31 27 28 ar
32 5 29 1
33 8 30 1
34 8 31 1
35 9 32 1
36 9 33 1
37 10 34 1
38 10 35 1
39 11 36 1
40 11 37 1
41 12 38 1
42 12 39 1
43 13 40 1
44 13 41 1
45 14 42 1
46 14 43 1
47 15 44 1
48 15 45 1
49 16 46 1
50 16 47 1
51 22 48 1
52 23 49 1
53 24 50 1
54 25 51 1
55 26 52 1
56 27 53 1
57 28 54 1
@<TRIPOS>MOLECULE
FDBD01515
17 17 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.2433 -2.1843 0.0039 O.3 1 UNK -0.5060
2 O1 2.3944 -0.8112 -0.0106 O.2 1 UNK -0.2703
3 N 2.3552 1.4816 0.0034 N.am 1 UNK -0.3252
4 C 0.2743 0.2144 0.0020 C.ar 1 UNK 0.0778
5 C1 -0.4215 -0.9945 0.0022 C.ar 1 UNK 0.1289
6 C2 -0.4248 1.4214 -0.0002 C.ar 1 UNK -0.0461
7 C3 -1.8164 -0.9964 0.0000 C.ar 1 UNK -0.0194
8 C4 -1.8196 1.4196 -0.0024 C.ar 1 UNK -0.0608
9 C5 -2.5154 0.2106 -0.0023 C.ar 1 UNK -0.0583
10 C6 1.7304 0.2389 0.0039 C.2 1 UNK 0.2451
11 H 1.1802 -2.1975 0.0054 H 1 UNK 0.2922
12 H1 3.3381 1.5384 0.0046 H 1 UNK 0.1453
13 H2 1.8146 2.3044 0.0018 H 1 UNK 0.1453
14 H3 0.0900 2.3158 -0.0002 H 1 UNK 0.0626
15 H4 -2.3312 -1.8908 0.0001 H 1 UNK 0.0654
16 H5 -2.3368 2.3126 -0.0041 H 1 UNK 0.0618
17 H6 -3.5474 0.2092 -0.0039 H 1 UNK 0.0619
@<TRIPOS>BOND
1 1 5 1
2 2 10 2
3 3 10 am
4 4 5 ar
5 4 6 ar
6 4 10 1
7 5 7 ar
8 6 8 ar
9 7 9 ar
10 8 9 ar
11 1 11 1
12 3 12 1
13 3 13 1
14 6 14 1
15 7 15 1
16 8 16 1
17 9 17 1
@<TRIPOS>MOLECULE
FDBD01516
31 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.3144 1.0098 0.0686 S.O2 1 UNK 0.0757
2 O 2.6770 0.7712 0.0068 O.2 1 UNK -0.4286
3 O1 -0.2325 2.1312 -0.8590 O.2 1 UNK -0.1499
4 O2 0.0755 1.1998 1.4603 O.2 1 UNK -0.1499
5 N 0.5452 -0.3216 -0.5979 N.pl3 1 UNK -0.1687
6 N1 2.6909 -1.4458 -0.4402 N.ar 1 UNK -0.1993
7 N2 -5.8826 -1.0751 0.0197 N.pl3 1 UNK -0.3580
8 C -1.9492 0.3972 0.0544 C.ar 1 UNK 0.1087
9 C1 2.0017 -0.3449 -0.3409 C.ar 1 UNK 0.3076
10 C2 3.9544 0.3192 0.1449 C.ar 1 UNK 0.1268
11 C3 3.9583 -1.0263 -0.1270 C.ar 1 UNK 0.0811
12 C4 -2.4429 -0.2994 1.1573 C.ar 1 UNK -0.0333
13 C5 -2.7618 0.6047 -1.0602 C.ar 1 UNK -0.0333
14 C6 -3.7492 -0.7886 1.1458 C.ar 1 UNK -0.0392
15 C7 -4.0681 0.1157 -1.0717 C.ar 1 UNK -0.0392
16 C8 -4.5617 -0.5810 0.0313 C.ar 1 UNK 0.0247
17 C9 4.9735 1.3031 0.5249 C.3 1 UNK -0.0045
18 C10 5.0858 -1.9691 -0.1170 C.3 1 UNK -0.0190
19 H 0.0955 -1.0256 -1.1189 H 1 UNK 0.1783
20 H1 -6.2311 -1.5668 0.7982 H 1 UNK 0.1423
21 H2 -6.4562 -0.9283 -0.7669 H 1 UNK 0.1423
22 H3 -1.8417 -0.4529 1.9819 H 1 UNK 0.0638
23 H4 -2.3965 1.1200 -1.8763 H 1 UNK 0.0638
24 H5 -4.1144 -1.3041 1.9618 H 1 UNK 0.0636
25 H6 -4.6694 0.2694 -1.8963 H 1 UNK 0.0636
26 H7 4.5167 2.2640 0.6386 H 1 UNK 0.0308
27 H8 5.7232 1.3525 -0.2369 H 1 UNK 0.0308
28 H9 5.4241 1.0107 1.4503 H 1 UNK 0.0308
29 H10 4.7360 -2.9462 -0.3773 H 1 UNK 0.0294
30 H11 5.5207 -1.9946 0.8603 H 1 UNK 0.0294
31 H12 5.8215 -1.6528 -0.8267 H 1 UNK 0.0294
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 5 1
4 1 8 1
5 2 9 ar
6 2 10 ar
7 5 9 1
8 6 9 ar
9 6 11 ar
10 7 16 1
11 8 12 ar
12 8 13 ar
13 10 11 ar
14 10 17 1
15 11 18 1
16 12 14 ar
17 13 15 ar
18 14 16 ar
19 15 16 ar
20 5 19 1
21 7 20 1
22 7 21 1
23 12 22 1
24 13 23 1
25 14 24 1
26 15 25 1
27 17 26 1
28 17 27 1
29 17 28 1
30 18 29 1
31 18 30 1
32 18 31 1
@<TRIPOS>MOLECULE
FDBD01517
39 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -0.2837 0.2194 -0.0834 N.pl3 1 UNK -0.3143
2 N1 -3.4068 0.4826 -0.6000 N.pl3 1 UNK -0.2324
3 N2 -2.5385 2.4043 0.2557 N.2 1 UNK -0.0823
4 C -1.0133 0.9937 -1.0473 C.3 1 UNK 0.1152
5 C1 -2.3432 1.3200 -0.4510 C.2 1 UNK 0.2984
6 C2 0.5559 0.9181 0.8971 C.3 1 UNK 0.0378
7 C3 -4.5437 1.0037 0.0970 C.3 1 UNK 0.1195
8 C4 -0.3440 -1.1853 -0.0652 C.ar 1 UNK 0.0305
9 C5 -3.9801 2.3232 0.6456 C.3 1 UNK 0.1672
10 C6 2.0019 0.9458 0.4789 C.ar 1 UNK -0.0302
11 C7 -0.8012 -1.8532 1.0734 C.ar 1 UNK -0.0406
12 C8 0.0519 -1.9194 -1.1859 C.ar 1 UNK -0.0406
13 C9 2.8467 -0.0833 0.8708 C.ar 1 UNK -0.0571
14 C10 2.4702 2.0004 -0.2924 C.ar 1 UNK -0.0571
15 C11 -0.8620 -3.2466 1.0913 C.ar 1 UNK -0.0600
16 C12 -0.0090 -3.3128 -1.1681 C.ar 1 UNK -0.0600
17 C13 4.1865 -0.0575 0.4838 C.ar 1 UNK -0.0615
18 C14 3.8100 2.0262 -0.6796 C.ar 1 UNK -0.0615
19 C15 -0.4659 -3.9764 -0.0294 C.ar 1 UNK -0.0616
20 C16 4.6682 0.9973 -0.2914 C.ar 1 UNK -0.0617
21 H -3.3956 -0.3581 -1.1121 H 1 UNK 0.2912
22 H1 -1.1452 0.4276 -1.9456 H 1 UNK 0.0588
23 H2 -0.4807 1.8892 -1.2908 H 1 UNK 0.0588
24 H3 0.4777 0.4169 1.8392 H 1 UNK 0.0513
25 H4 0.2117 1.9287 0.9684 H 1 UNK 0.0513
26 H5 -4.8523 0.3510 0.8867 H 1 UNK 0.0765
27 H6 -5.4164 1.1187 -0.5114 H 1 UNK 0.0765
28 H7 -4.5168 3.1493 0.2280 H 1 UNK 0.0829
29 H8 -4.0809 2.3577 1.7103 H 1 UNK 0.0829
30 H9 -1.0947 -1.3144 1.9032 H 1 UNK 0.0636
31 H10 0.3902 -1.4296 -2.0289 H 1 UNK 0.0636
32 H11 2.4862 -0.8619 1.4443 H 1 UNK 0.0621
33 H12 1.8320 2.7597 -0.5773 H 1 UNK 0.0621
34 H13 -1.2001 -3.7376 1.9337 H 1 UNK 0.0618
35 H14 0.2840 -3.8528 -1.9973 H 1 UNK 0.0618
36 H15 4.8213 -0.8188 0.7710 H 1 UNK 0.0618
37 H16 4.1664 2.8065 -1.2533 H 1 UNK 0.0618
38 H17 -0.5109 -5.0073 -0.0161 H 1 UNK 0.0618
39 H18 5.6595 1.0165 -0.5777 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 4 1
2 1 6 1
3 1 8 1
4 2 5 1
5 2 7 1
6 3 5 2
7 3 9 1
8 4 5 1
9 6 10 1
10 7 9 1
11 8 11 ar
12 8 12 ar
13 10 13 ar
14 10 14 ar
15 11 15 ar
16 12 16 ar
17 13 17 ar
18 14 18 ar
19 15 19 ar
20 16 19 ar
21 17 20 ar
22 18 20 ar
23 2 21 1
24 4 22 1
25 4 23 1
26 6 24 1
27 6 25 1
28 7 26 1
29 7 27 1
30 9 28 1
31 9 29 1
32 11 30 1
33 12 31 1
34 13 32 1
35 14 33 1
36 15 34 1
37 16 35 1
38 17 36 1
39 18 37 1
40 19 38 1
41 20 39 1
@<TRIPOS>MOLECULE
FDBD01518
41 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -5.7558 0.7334 -1.2834 Cl 1 UNK -0.0835
2 N 0.6064 0.1547 0.5896 N.pl3 1 UNK -0.3058
3 N1 3.4787 2.4152 -0.0686 N.4 1 UNK 0.2320
4 N2 0.8042 -2.1700 1.0722 N.ar 1 UNK -0.2403
5 C 1.2921 1.3154 0.0737 C.3 1 UNK 0.0539
6 C1 2.7620 1.2595 0.4697 C.3 1 UNK -0.0163
7 C2 -0.4791 0.3526 1.5516 C.3 1 UNK 0.0387
8 C3 0.9683 -1.1421 0.1984 C.ar 1 UNK 0.1217
9 C4 -1.8013 0.4483 0.8422 C.ar 1 UNK -0.0301
10 C5 3.3589 2.4575 -1.5256 C.3 1 UNK -0.0433
11 C6 4.8858 2.3740 0.3276 C.3 1 UNK -0.0433
12 C7 -2.2676 1.6884 0.4255 C.ar 1 UNK -0.0557
13 C8 -2.5401 -0.7049 0.6115 C.ar 1 UNK -0.0557
14 C9 1.4847 -1.3126 -1.0833 C.ar 1 UNK -0.0217
15 C10 -3.4941 1.7770 -0.2330 C.ar 1 UNK -0.0431
16 C11 -3.7665 -0.6164 -0.0472 C.ar 1 UNK -0.0431
17 C12 1.8481 -2.5929 -1.4861 C.ar 1 UNK -0.0571
18 C13 -4.2435 0.6246 -0.4693 C.ar 1 UNK 0.0410
19 C14 1.1686 -3.4000 0.6456 C.ar 1 UNK 0.0297
20 C15 1.6901 -3.6619 -0.6110 C.ar 1 UNK -0.0435
21 H 3.0598 3.2625 0.3148 H 1 UNK 0.2028
22 H1 0.8478 2.2006 0.4786 H 1 UNK 0.0517
23 H2 1.2122 1.3299 -0.9932 H 1 UNK 0.0517
24 H3 2.8401 1.2618 1.5368 H 1 UNK 0.0830
25 H4 3.1953 0.3658 0.0716 H 1 UNK 0.0830
26 H5 -0.3058 1.2569 2.0967 H 1 UNK 0.0513
27 H6 -0.5051 -0.4823 2.2203 H 1 UNK 0.0513
28 H7 3.7940 1.5745 -1.9450 H 1 UNK 0.0777
29 H8 3.8698 3.3196 -1.9006 H 1 UNK 0.0777
30 H9 2.3252 2.5093 -1.7971 H 1 UNK 0.0777
31 H10 5.3416 1.4900 -0.0668 H 1 UNK 0.0777
32 H11 4.9556 2.3653 1.3953 H 1 UNK 0.0777
33 H12 5.3897 3.2366 -0.0558 H 1 UNK 0.0777
34 H13 -1.7103 2.5389 0.6019 H 1 UNK 0.0621
35 H14 -2.1841 -1.6213 0.9254 H 1 UNK 0.0621
36 H15 1.5952 -0.5076 -1.7195 H 1 UNK 0.0652
37 H16 -3.8470 2.6951 -0.5453 H 1 UNK 0.0632
38 H17 -4.3209 -1.4690 -0.2222 H 1 UNK 0.0632
39 H18 2.2335 -2.7491 -2.4306 H 1 UNK 0.0619
40 H19 1.0511 -4.1926 1.2960 H 1 UNK 0.0830
41 H20 1.9531 -4.6204 -0.8888 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 18 1
2 2 5 1
3 2 7 1
4 2 8 1
5 3 6 1
6 3 10 1
7 3 11 1
8 4 8 ar
9 4 19 ar
10 5 6 1
11 7 9 1
12 8 14 ar
13 9 12 ar
14 9 13 ar
15 12 15 ar
16 13 16 ar
17 14 17 ar
18 15 18 ar
19 16 18 ar
20 17 20 ar
21 19 20 ar
22 3 21 1
23 5 22 1
24 5 23 1
25 6 24 1
26 6 25 1
27 7 26 1
28 7 27 1
29 10 28 1
30 10 29 1
31 10 30 1
32 11 31 1
33 11 32 1
34 11 33 1
35 12 34 1
36 13 35 1
37 14 36 1
38 15 37 1
39 16 38 1
40 17 39 1
41 19 40 1
42 20 41 1
@<TRIPOS>MOLECULE
FDBD01519
47 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 4.5455 1.1179 0.1616 N.4 1 UNK 0.2311
2 N1 -2.7380 1.8147 -0.8121 N.ar 1 UNK -0.2593
3 C 0.0046 -0.3432 -0.7025 C.2 1 UNK -0.0316
4 C1 1.2888 -0.6770 -0.4612 C.2 1 UNK -0.0559
5 C2 1.4194 -2.0279 0.2150 C.3 1 UNK -0.0051
6 C3 -0.5709 0.8700 -1.3375 C.3 1 UNK 0.0241
7 C4 -0.8358 -1.4378 -0.2111 C.ar 1 UNK -0.0178
8 C5 -0.0144 -2.4351 0.3309 C.ar 1 UNK -0.0359
9 C6 2.5243 0.0948 -0.7711 C.3 1 UNK 0.0095
10 C7 3.3376 0.3695 0.4909 C.3 1 UNK -0.0286
11 C8 -1.2911 0.5354 -2.6533 C.3 1 UNK -0.0529
12 C9 -2.2140 -1.5880 -0.2194 C.ar 1 UNK -0.0540
13 C10 -1.4795 1.6411 -0.3899 C.ar 1 UNK 0.0484
14 C11 -0.5425 -3.5948 0.8720 C.ar 1 UNK -0.0577
15 C12 -2.7588 -2.7549 0.3242 C.ar 1 UNK -0.0612
16 C13 -1.9296 -3.7503 0.8656 C.ar 1 UNK -0.0615
17 C14 -0.9521 2.0879 0.7944 C.ar 1 UNK -0.0398
18 C15 5.3671 0.3746 -0.7951 C.3 1 UNK -0.0433
19 C16 5.3152 1.4120 1.3714 C.3 1 UNK -0.0433
20 C17 -1.8078 2.7885 1.6373 C.ar 1 UNK -0.0586
21 C18 -3.5400 2.5001 0.0332 C.ar 1 UNK 0.0279
22 C19 -3.1280 3.0027 1.2568 C.ar 1 UNK -0.0436
23 H 4.2668 2.0003 -0.2675 H 1 UNK 0.2028
24 H1 1.8815 -1.9421 1.1763 H 1 UNK 0.0359
25 H2 2.0326 -2.7265 -0.3149 H 1 UNK 0.0359
26 H3 0.2526 1.5114 -1.5728 H 1 UNK 0.0410
27 H4 2.2498 1.0271 -1.2187 H 1 UNK 0.0362
28 H5 3.1252 -0.4842 -1.4408 H 1 UNK 0.0362
29 H6 2.7450 0.9393 1.1757 H 1 UNK 0.0817
30 H7 3.6162 -0.5631 0.9354 H 1 UNK 0.0817
31 H8 -2.1227 -0.1070 -2.4514 H 1 UNK 0.0239
32 H9 -0.6117 0.0416 -3.3162 H 1 UNK 0.0239
33 H10 -1.6404 1.4386 -3.1084 H 1 UNK 0.0239
34 H11 -2.8230 -0.8560 -0.6173 H 1 UNK 0.0624
35 H12 0.0716 -4.3232 1.2686 H 1 UNK 0.0621
36 H13 -3.7824 -2.8863 0.3276 H 1 UNK 0.0618
37 H14 -2.3498 -4.6052 1.2626 H 1 UNK 0.0618
38 H15 0.0328 1.9126 1.0480 H 1 UNK 0.0636
39 H16 5.6683 -0.5553 -0.3597 H 1 UNK 0.0777
40 H17 6.2345 0.9500 -1.0429 H 1 UNK 0.0777
41 H18 4.7990 0.1858 -1.6820 H 1 UNK 0.0777
42 H19 5.6158 0.4954 1.8345 H 1 UNK 0.0777
43 H20 4.7096 1.9735 2.0517 H 1 UNK 0.0777
44 H21 6.1829 1.9821 1.1123 H 1 UNK 0.0777
45 H22 -1.4644 3.1481 2.5417 H 1 UNK 0.0619
46 H23 -4.5195 2.6587 -0.2504 H 1 UNK 0.0829
47 H24 -3.7804 3.5198 1.8667 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 10 1
2 1 18 1
3 1 19 1
4 2 13 ar
5 2 21 ar
6 3 4 2
7 3 6 1
8 3 7 1
9 4 5 1
10 4 9 1
11 5 8 1
12 6 11 1
13 6 13 1
14 7 8 ar
15 7 12 ar
16 8 14 ar
17 9 10 1
18 12 15 ar
19 13 17 ar
20 14 16 ar
21 15 16 ar
22 17 20 ar
23 20 22 ar
24 21 22 ar
25 1 23 1
26 5 24 1
27 5 25 1
28 6 26 1
29 9 27 1
30 9 28 1
31 10 29 1
32 10 30 1
33 11 31 1
34 11 32 1
35 11 33 1
36 12 34 1
37 14 35 1
38 15 36 1
39 16 37 1
40 17 38 1
41 18 39 1
42 18 40 1
43 18 41 1
44 19 42 1
45 19 43 1
46 19 44 1
47 20 45 1
48 21 46 1
49 22 47 1
@<TRIPOS>MOLECULE
FDBD01520
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.6620 -1.0413 0.9034 S.3 1 UNK -0.0841
2 N 0.0269 0.0462 -0.3589 N.pl3 1 UNK -0.2779
3 N1 -3.4493 1.3752 0.0176 N.4 1 UNK 0.2340
4 N2 0.9393 2.2469 -0.7315 N.ar 1 UNK -0.2388
5 C -2.1866 0.7748 0.4519 C.3 1 UNK -0.0078
6 C1 -1.2624 0.6248 -0.7608 C.3 1 UNK 0.0613
7 C2 0.1140 -1.3607 -0.2241 C.ar 1 UNK 0.0491
8 C3 -1.5733 1.6549 1.5410 C.3 1 UNK -0.0201
9 C4 1.1056 0.9699 -0.2791 C.ar 1 UNK 0.1395
10 C5 1.2602 -1.9711 0.3216 C.ar 1 UNK 0.0342
11 C6 2.3413 0.5758 0.2488 C.ar 1 UNK 0.0530
12 C7 -4.3789 1.4753 1.1414 C.3 1 UNK -0.0430
13 C8 -4.0391 0.5929 -1.0673 C.3 1 UNK -0.0430
14 C9 -0.9244 -2.2210 -0.6461 C.ar 1 UNK -0.0392
15 C10 1.3402 -3.3700 0.4521 C.ar 1 UNK -0.0462
16 C11 3.3894 1.5071 0.3031 C.ar 1 UNK -0.0432
17 C12 -0.8384 -3.6105 -0.5178 C.ar 1 UNK -0.0599
18 C13 0.2944 -4.1859 0.0347 C.ar 1 UNK -0.0606
19 C14 1.9702 3.1178 -0.6672 C.ar 1 UNK 0.0298
20 C15 3.2089 2.7990 -0.1627 C.ar 1 UNK -0.0424
21 H -3.2596 2.3155 -0.3290 H 1 UNK 0.2031
22 H1 -2.3425 -0.2001 0.8644 H 1 UNK 0.0864
23 H2 -1.7271 -0.0169 -1.4800 H 1 UNK 0.0524
24 H3 -1.0897 1.5918 -1.1851 H 1 UNK 0.0524
25 H4 -1.4069 2.6382 1.1533 H 1 UNK 0.0285
26 H5 -0.6419 1.2339 1.8573 H 1 UNK 0.0285
27 H6 -2.2419 1.7086 2.3747 H 1 UNK 0.0285
28 H7 -4.5895 0.4963 1.5183 H 1 UNK 0.0777
29 H8 -5.2879 1.9341 0.8126 H 1 UNK 0.0777
30 H9 -3.9397 2.0688 1.9158 H 1 UNK 0.0777
31 H10 -4.2451 -0.3984 -0.7211 H 1 UNK 0.0777
32 H11 -3.3544 0.5488 -1.8883 H 1 UNK 0.0777
33 H12 -4.9495 1.0556 -1.3866 H 1 UNK 0.0777
34 H13 -1.7744 -1.8101 -1.0628 H 1 UNK 0.0636
35 H14 2.1858 -3.7958 0.8628 H 1 UNK 0.0629
36 H15 4.3027 1.2271 0.6935 H 1 UNK 0.0630
37 H16 -1.6184 -4.2074 -0.8345 H 1 UNK 0.0618
38 H17 0.3614 -5.2108 0.1356 H 1 UNK 0.0618
39 H18 1.8193 4.0770 -1.0167 H 1 UNK 0.0830
40 H19 3.9720 3.4931 -0.1324 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 10 1
2 1 11 1
3 2 6 1
4 2 7 1
5 2 9 1
6 3 5 1
7 3 12 1
8 3 13 1
9 4 9 ar
10 4 19 ar
11 5 6 1
12 5 8 1
13 7 10 ar
14 7 14 ar
15 9 11 ar
16 10 15 ar
17 11 16 ar
18 14 17 ar
19 15 18 ar
20 16 20 ar
21 17 18 ar
22 19 20 ar
23 3 21 1
24 5 22 1
25 6 23 1
26 6 24 1
27 8 25 1
28 8 26 1
29 8 27 1
30 12 28 1
31 12 29 1
32 12 30 1
33 13 31 1
34 13 32 1
35 13 33 1
36 14 34 1
37 15 35 1
38 16 36 1
39 17 37 1
40 18 38 1
41 19 39 1
42 20 40 1
@<TRIPOS>MOLECULE
FDBD01521
37 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.3992 -0.5589 0.6301 O.3 1 UNK -0.4796
2 N 3.0370 0.1778 -0.9601 N.pl3 1 UNK -0.2309
3 N1 3.4327 -1.2896 0.7338 N.2 1 UNK -0.0805
4 C -0.5973 2.0858 0.2156 C.3 1 UNK -0.0181
5 C1 -1.4530 0.8676 0.1017 C.ar 1 UNK -0.0031
6 C2 -0.9290 -0.4010 0.3106 C.ar 1 UNK 0.1250
7 C3 2.5882 -0.8198 -0.1491 C.2 1 UNK 0.3188
8 C4 -1.0661 3.0298 1.3381 C.3 1 UNK -0.0585
9 C5 -0.4975 2.8596 -1.1119 C.3 1 UNK -0.0585
10 C6 4.3918 0.5050 -0.6326 C.3 1 UNK 0.1195
11 C7 -2.8024 1.0098 -0.2211 C.ar 1 UNK -0.0546
12 C8 1.1875 -1.3282 -0.2520 C.3 1 UNK 0.1910
13 C9 4.6835 -0.5086 0.4841 C.3 1 UNK 0.1673
14 C10 -1.7299 -1.5302 0.2028 C.ar 1 UNK -0.0167
15 C11 -3.0795 -1.3879 -0.1199 C.ar 1 UNK -0.0470
16 C12 -3.6157 -0.1179 -0.3320 C.ar 1 UNK -0.0583
17 C13 -3.9493 -2.5935 -0.2383 C.3 1 UNK -0.0396
18 H 2.5073 0.6107 -1.6681 H 1 UNK 0.2913
19 H1 0.3785 1.7260 0.4670 H 1 UNK 0.0345
20 H2 -2.0422 3.4021 1.1066 H 1 UNK 0.0235
21 H3 -0.3830 3.8489 1.4238 H 1 UNK 0.0235
22 H4 -1.0989 2.4944 2.2639 H 1 UNK 0.0235
23 H5 -1.4644 3.2292 -1.3828 H 1 UNK 0.0235
24 H6 -0.1374 2.2065 -1.8792 H 1 UNK 0.0235
25 H7 0.1787 3.6808 -0.9961 H 1 UNK 0.0235
26 H8 4.4776 1.5117 -0.2803 H 1 UNK 0.0765
27 H9 5.0680 0.4526 -1.4602 H 1 UNK 0.0765
28 H10 -3.1991 1.9495 -0.3779 H 1 UNK 0.0622
29 H11 0.8300 -1.2178 -1.2544 H 1 UNK 0.0825
30 H12 1.1402 -2.3663 0.0030 H 1 UNK 0.0825
31 H13 5.4694 -1.1681 0.1803 H 1 UNK 0.0829
32 H14 4.9916 -0.0030 1.3754 H 1 UNK 0.0829
33 H15 -1.3294 -2.4682 0.3603 H 1 UNK 0.0657
34 H16 -4.6141 -0.0126 -0.5710 H 1 UNK 0.0620
35 H17 -3.3700 -3.4718 -0.0433 H 1 UNK 0.0278
36 H18 -4.3540 -2.6455 -1.2274 H 1 UNK 0.0278
37 H19 -4.7479 -2.5282 0.4709 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 6 1
2 1 12 1
3 2 7 1
4 2 10 1
5 3 7 2
6 3 13 1
7 4 5 1
8 4 8 1
9 4 9 1
10 5 6 ar
11 5 11 ar
12 6 14 ar
13 7 12 1
14 10 13 1
15 11 16 ar
16 14 15 ar
17 15 16 ar
18 15 17 1
19 2 18 1
20 4 19 1
21 8 20 1
22 8 21 1
23 8 22 1
24 9 23 1
25 9 24 1
26 9 25 1
27 10 26 1
28 10 27 1
29 11 28 1
30 12 29 1
31 12 30 1
32 13 31 1
33 13 32 1
34 14 33 1
35 16 34 1
36 17 35 1
37 17 36 1
38 17 37 1
@<TRIPOS>MOLECULE
FDBD01522
75 78 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.9719 3.3496 -0.0015 O.3 1 UNK -0.4608
2 O1 -6.6993 -3.0631 1.1877 O.2 1 UNK -0.2927
3 O2 2.1092 2.9770 2.2736 O.2 1 UNK -0.2508
4 C -1.4811 2.2914 -0.5010 C.3 1 UNK -0.0290
5 C1 -0.0177 1.9075 -0.2063 C.3 1 UNK 0.0081
6 C2 -2.3380 1.0820 -0.8788 C.3 1 UNK -0.0339
7 C3 -2.3339 0.0746 0.3090 C.3 1 UNK -0.0314
8 C4 -0.0068 0.9656 1.0040 C.3 1 UNK -0.0437
9 C5 0.5593 3.3107 0.0621 C.3 1 UNK 0.1087
10 C6 -1.3538 3.4514 -1.4847 C.3 1 UNK -0.0460
11 C7 -0.8944 -0.2703 0.7709 C.3 1 UNK -0.0488
12 C8 -3.1728 -1.1956 -0.0295 C.3 1 UNK -0.0160
13 C9 -0.0862 4.1937 -1.0237 C.3 1 UNK -0.0149
14 C10 -3.7788 1.4826 -1.2179 C.3 1 UNK -0.0460
15 C11 0.7268 1.2354 -1.3880 C.3 1 UNK -0.0559
16 C12 -4.6020 0.2584 -1.6026 C.3 1 UNK -0.0308
17 C13 -4.5549 -0.8194 -0.5480 C.2 1 UNK -0.0629
18 C14 -3.2556 -2.1288 1.1963 C.3 1 UNK -0.0392
19 C15 -4.3114 -3.2087 1.0385 C.3 1 UNK 0.0104
20 C16 -5.6909 -1.4144 -0.1507 C.2 1 UNK -0.0197
21 C17 -5.6530 -2.5844 0.7564 C.2 1 UNK 0.1561
22 C18 2.6349 3.1673 1.1845 C.2 1 UNK 0.3074
23 C19 4.1250 3.2551 0.9772 C.3 1 UNK 0.0449
24 C20 4.6052 2.1497 0.0446 C.3 1 UNK -0.0430
25 C21 4.3282 0.7661 0.6327 C.3 1 UNK -0.0526
26 C22 4.8401 -0.3428 -0.2882 C.3 1 UNK -0.0530
27 C23 4.5326 -1.7283 0.2846 C.3 1 UNK -0.0531
28 C24 5.0173 -2.8354 -0.6541 C.3 1 UNK -0.0531
29 C25 4.7072 -4.2456 -0.1439 C.3 1 UNK -0.0533
30 C26 5.1692 -5.3513 -1.0937 C.3 1 UNK -0.0559
31 C27 4.9038 -6.7304 -0.5093 C.3 1 UNK -0.0653
32 H -2.0493 2.6277 0.3410 H 1 UNK 0.0310
33 H1 -1.9195 0.6320 -1.7547 H 1 UNK 0.0307
34 H2 -2.8075 0.5511 1.1418 H 1 UNK 0.0309
35 H3 -0.3688 1.4962 1.8597 H 1 UNK 0.0272
36 H4 0.9979 0.6309 1.1574 H 1 UNK 0.0272
37 H5 0.3387 3.6441 1.0546 H 1 UNK 0.0739
38 H6 -2.2098 4.0911 -1.4311 H 1 UNK 0.0269
39 H7 -1.2923 3.1241 -2.5015 H 1 UNK 0.0269
40 H8 -0.4354 -0.8791 0.0202 H 1 UNK 0.0268
41 H9 -0.9799 -0.7757 1.7102 H 1 UNK 0.0268
42 H10 -2.6784 -1.7294 -0.8141 H 1 UNK 0.0349
43 H11 0.5872 4.3230 -1.8451 H 1 UNK 0.0301
44 H12 -0.3204 5.1670 -0.6459 H 1 UNK 0.0301
45 H13 -3.7685 2.1706 -2.0373 H 1 UNK 0.0271
46 H14 -4.2211 1.9378 -0.3565 H 1 UNK 0.0271
47 H15 0.3154 0.2631 -1.5620 H 1 UNK 0.0236
48 H16 1.7661 1.1455 -1.1499 H 1 UNK 0.0236
49 H17 0.6129 1.8336 -2.2678 H 1 UNK 0.0236
50 H18 -4.2184 -0.1399 -2.5187 H 1 UNK 0.0310
51 H19 -5.6205 0.5692 -1.7069 H 1 UNK 0.0310
52 H20 -3.4926 -1.5414 2.0587 H 1 UNK 0.0275
53 H21 -2.3078 -2.6149 1.2978 H 1 UNK 0.0275
54 H22 -4.3701 -3.7807 1.9409 H 1 UNK 0.0345
55 H23 -4.0423 -3.8444 0.2210 H 1 UNK 0.0345
56 H24 -6.5995 -1.0529 -0.4806 H 1 UNK 0.0652
57 H25 4.6175 3.1562 1.9220 H 1 UNK 0.0377
58 H26 4.3557 4.2021 0.5356 H 1 UNK 0.0377
59 H27 5.6584 2.2578 -0.1105 H 1 UNK 0.0270
60 H28 4.0750 2.2352 -0.8809 H 1 UNK 0.0270
61 H29 3.2730 0.6490 0.7658 H 1 UNK 0.0265
62 H30 4.8392 0.6893 1.5696 H 1 UNK 0.0265
63 H31 5.8990 -0.2400 -0.4021 H 1 UNK 0.0265
64 H32 4.3468 -0.2512 -1.2333 H 1 UNK 0.0265
65 H33 3.4754 -1.8233 0.4197 H 1 UNK 0.0265
66 H34 5.0431 -1.8293 1.2195 H 1 UNK 0.0265
67 H35 6.0769 -2.7421 -0.7697 H 1 UNK 0.0265
68 H36 4.4966 -2.7136 -1.5809 H 1 UNK 0.0265
69 H37 3.6491 -4.3330 -0.0111 H 1 UNK 0.0265
70 H38 5.2424 -4.3739 0.7737 H 1 UNK 0.0265
71 H39 6.2192 -5.2435 -1.2691 H 1 UNK 0.0263
72 H40 4.6207 -5.2613 -2.0080 H 1 UNK 0.0263
73 H41 5.4449 -6.8395 0.4074 H 1 UNK 0.0230
74 H42 5.2233 -7.4794 -1.2034 H 1 UNK 0.0230
75 H43 3.8565 -6.8424 -0.3208 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 9 1
2 1 22 1
3 2 21 2
4 3 22 2
5 4 5 1
6 4 6 1
7 4 10 1
8 5 8 1
9 5 9 1
10 5 15 1
11 6 7 1
12 6 14 1
13 7 11 1
14 7 12 1
15 8 11 1
16 9 13 1
17 10 13 1
18 12 17 1
19 12 18 1
20 14 16 1
21 16 17 1
22 17 20 2
23 18 19 1
24 19 21 1
25 20 21 1
26 22 23 1
27 23 24 1
28 24 25 1
29 25 26 1
30 26 27 1
31 27 28 1
32 28 29 1
33 29 30 1
34 30 31 1
35 4 32 1
36 6 33 1
37 7 34 1
38 8 35 1
39 8 36 1
40 9 37 1
41 10 38 1
42 10 39 1
43 11 40 1
44 11 41 1
45 12 42 1
46 13 43 1
47 13 44 1
48 14 45 1
49 14 46 1
50 15 47 1
51 15 48 1
52 15 49 1
53 16 50 1
54 16 51 1
55 18 52 1
56 18 53 1
57 19 54 1
58 19 55 1
59 20 56 1
60 23 57 1
61 23 58 1
62 24 59 1
63 24 60 1
64 25 61 1
65 25 62 1
66 26 63 1
67 26 64 1
68 27 65 1
69 27 66 1
70 28 67 1
71 28 68 1
72 29 69 1
73 29 70 1
74 30 71 1
75 30 72 1
76 31 73 1
77 31 74 1
78 31 75 1
@<TRIPOS>MOLECULE
FDBD01523
54 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.0314 -1.8457 1.2714 O.3 1 UNK -0.4919
2 O1 0.7647 2.7027 -1.2451 O.3 1 UNK -0.4554
3 O2 0.5627 1.4287 1.1911 O.2 1 UNK -0.2721
4 O3 2.0533 1.1915 -2.4256 O.2 1 UNK -0.2512
5 N -2.8739 -0.6538 0.4073 N.4 1 UNK 0.2385
6 N1 2.8786 1.5359 1.3922 N.am 1 UNK -0.3124
7 C -2.8317 0.5361 -0.4543 C.3 1 UNK -0.0316
8 C1 -4.1744 -0.7763 1.0807 C.3 1 UNK -0.0316
9 C2 -3.0838 1.8106 0.3526 C.3 1 UNK -0.0123
10 C3 -4.4702 0.4554 1.9379 C.3 1 UNK -0.0123
11 C4 -4.4037 1.7347 1.1117 C.3 1 UNK -0.0434
12 C5 -2.5847 -1.8587 -0.3700 C.3 1 UNK -0.0058
13 C6 -1.1073 -2.0377 -0.5983 C.ar 1 UNK 0.0005
14 C7 -0.2114 -1.8559 0.4553 C.ar 1 UNK -0.0117
15 C8 -0.6345 -2.3856 -1.8636 C.ar 1 UNK -0.0533
16 C9 1.1572 -2.0222 0.2435 C.ar 1 UNK 0.1209
17 C10 0.7341 -2.5519 -2.0755 C.ar 1 UNK -0.0579
18 C11 1.6299 -2.3702 -1.0219 C.ar 1 UNK -0.0199
19 C12 3.3389 -1.3807 0.9395 C.3 1 UNK 0.0910
20 C13 3.8913 -0.5879 2.1179 C.3 1 UNK -0.0030
21 C14 3.0239 0.6099 2.4820 C.3 1 UNK 0.0148
22 C15 1.6508 1.8711 0.8329 C.2 1 UNK 0.2508
23 C16 1.7972 2.8684 -0.2966 C.3 1 UNK 0.1680
24 C17 1.0198 1.8280 -2.2707 C.2 1 UNK 0.3044
25 C18 -0.1581 1.7534 -3.1943 C.3 1 UNK 0.0332
26 H -2.1571 -0.5477 1.1251 H 1 UNK 0.2037
27 H1 3.6899 1.9540 1.0231 H 1 UNK 0.1488
28 H2 -3.5837 0.4468 -1.2102 H 1 UNK 0.0814
29 H3 -1.8594 0.6009 -0.8962 H 1 UNK 0.0814
30 H4 -4.1628 -1.6434 1.7075 H 1 UNK 0.0814
31 H5 -4.9364 -0.8612 0.3343 H 1 UNK 0.0814
32 H6 -3.1137 2.6458 -0.3156 H 1 UNK 0.0317
33 H7 -2.2918 1.9221 1.0634 H 1 UNK 0.0317
34 H8 -3.7495 0.5122 2.7268 H 1 UNK 0.0317
35 H9 -5.4594 0.3609 2.3346 H 1 UNK 0.0317
36 H10 -5.2135 1.7450 0.4123 H 1 UNK 0.0269
37 H11 -4.4742 2.5759 1.7692 H 1 UNK 0.0269
38 H12 -3.0749 -1.7847 -1.3182 H 1 UNK 0.0867
39 H13 -2.9398 -2.7033 0.1826 H 1 UNK 0.0867
40 H14 -0.5612 -1.5984 1.3915 H 1 UNK 0.0659
41 H15 -1.2973 -2.5200 -2.6431 H 1 UNK 0.0622
42 H16 1.0838 -2.8093 -3.0117 H 1 UNK 0.0619
43 H17 2.6425 -2.4932 -1.1786 H 1 UNK 0.0654
44 H18 3.2885 -0.7521 0.0750 H 1 UNK 0.0697
45 H19 3.9783 -2.2124 0.7289 H 1 UNK 0.0697
46 H20 4.8700 -0.2370 1.8651 H 1 UNK 0.0313
47 H21 3.9103 -1.2412 2.9651 H 1 UNK 0.0313
48 H22 2.0539 0.2578 2.7647 H 1 UNK 0.0463
49 H23 3.5046 1.1269 3.2861 H 1 UNK 0.0463
50 H24 1.7519 3.8602 0.1024 H 1 UNK 0.0796
51 H25 2.7379 2.7055 -0.7798 H 1 UNK 0.0796
52 H26 -0.9310 2.4029 -2.8398 H 1 UNK 0.0342
53 H27 -0.5235 0.7482 -3.2258 H 1 UNK 0.0342
54 H28 0.1392 2.0558 -4.1767 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 16 1
2 1 19 1
3 2 23 1
4 2 24 1
5 3 22 2
6 4 24 2
7 5 7 1
8 5 8 1
9 5 12 1
10 6 21 1
11 6 22 am
12 7 9 1
13 8 10 1
14 9 11 1
15 10 11 1
16 12 13 1
17 13 14 ar
18 13 15 ar
19 14 16 ar
20 15 17 ar
21 16 18 ar
22 17 18 ar
23 19 20 1
24 20 21 1
25 22 23 1
26 24 25 1
27 5 26 1
28 6 27 1
29 7 28 1
30 7 29 1
31 8 30 1
32 8 31 1
33 9 32 1
34 9 33 1
35 10 34 1
36 10 35 1
37 11 36 1
38 11 37 1
39 12 38 1
40 12 39 1
41 14 40 1
42 15 41 1
43 17 42 1
44 18 43 1
45 19 44 1
46 19 45 1
47 20 46 1
48 20 47 1
49 21 48 1
50 21 49 1
51 23 50 1
52 23 51 1
53 25 52 1
54 25 53 1
55 25 54 1
@<TRIPOS>MOLECULE
FDBD01524
72 74 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.1532 -1.8587 -0.3064 O.3 1 UNK -0.4534
2 O1 0.7256 0.8875 -0.3646 O.3 1 UNK -0.3722
3 O2 0.2986 -2.4254 -2.3673 O.2 1 UNK -0.2505
4 N 4.1919 0.2559 -0.2363 N.4 1 UNK 0.2334
5 N1 -3.5127 2.4116 0.7979 N.4 1 UNK 0.2314
6 C 5.1444 0.5539 0.8247 C.3 1 UNK -0.0203
7 C1 3.1629 -0.6631 0.2306 C.3 1 UNK 0.0070
8 C2 2.1410 -0.9859 -0.8622 C.3 1 UNK 0.1653
9 C3 5.8201 -0.7445 1.2811 C.3 1 UNK -0.0193
10 C4 4.3881 1.1932 1.9940 C.3 1 UNK -0.0193
11 C5 6.1928 1.5298 0.2801 C.3 1 UNK -0.0193
12 C6 1.4392 0.2511 -1.4185 C.3 1 UNK 0.0901
13 C7 -1.4881 1.7140 0.1726 C.3 1 UNK 0.0332
14 C8 -0.4012 1.5827 -0.7144 C.3 1 UNK 0.0670
15 C9 -2.6098 2.4356 -0.2410 C.3 1 UNK -0.0169
16 C10 -1.7496 1.2572 1.4948 C.3 1 UNK 0.0003
17 C11 -3.0019 1.7019 1.8513 C.3 1 UNK -0.0247
18 C12 -0.4768 2.1765 -1.9796 C.3 1 UNK -0.0259
19 C13 -2.6995 3.0347 -1.5025 C.3 1 UNK -0.0093
20 C14 0.1821 -2.2700 -1.1616 C.2 1 UNK 0.3107
21 C15 -1.6093 2.8908 -2.3655 C.3 1 UNK -0.0456
22 C16 -3.7685 1.5233 3.0980 C.3 1 UNK -0.0216
23 C17 -1.0850 -2.5154 -0.4276 C.3 1 UNK 0.0565
24 C18 -2.2836 -2.3237 -1.0838 C.3 1 UNK -0.0401
25 C19 -1.0247 -2.9278 0.8878 C.3 1 UNK -0.0401
26 C20 -3.4741 -2.5545 -0.3945 C.3 1 UNK -0.0523
27 C21 -2.2152 -3.1587 1.5771 C.3 1 UNK -0.0523
28 C22 -3.4398 -2.9719 0.9359 C.3 1 UNK -0.0530
29 H 4.6876 -0.1684 -1.0203 H 1 UNK 0.2020
30 H1 3.7445 1.1256 -0.5257 H 1 UNK 0.2020
31 H2 -4.3774 1.9717 0.4828 H 1 UNK 0.2019
32 H3 -3.6987 3.3680 1.0996 H 1 UNK 0.2019
33 H4 2.6530 -0.2180 1.0593 H 1 UNK 0.0851
34 H5 3.6414 -1.5770 0.5148 H 1 UNK 0.0851
35 H6 2.6716 -1.4377 -1.6741 H 1 UNK 0.0812
36 H7 5.0797 -1.4181 1.6592 H 1 UNK 0.0287
37 H8 6.5297 -0.5256 2.0514 H 1 UNK 0.0287
38 H9 6.3225 -1.1959 0.4512 H 1 UNK 0.0287
39 H10 3.6592 0.5042 2.3666 H 1 UNK 0.0287
40 H11 3.8986 2.0834 1.6581 H 1 UNK 0.0287
41 H12 5.0785 1.4384 2.7738 H 1 UNK 0.0287
42 H13 6.7147 1.0741 -0.5353 H 1 UNK 0.0287
43 H14 6.8878 1.7759 1.0555 H 1 UNK 0.0287
44 H15 5.7079 2.4208 -0.0602 H 1 UNK 0.0287
45 H16 2.1656 0.9265 -1.8198 H 1 UNK 0.0599
46 H17 0.7612 -0.0346 -2.1954 H 1 UNK 0.0599
47 H18 -0.5220 1.2544 0.1574 H 1 UNK 0.0383
48 H19 -0.2732 1.0965 0.2301 H 1 UNK 0.0601
49 H20 -3.0526 2.9995 -1.0352 H 1 UNK 0.0854
50 H21 -1.0175 1.6517 2.1681 H 1 UNK 0.0325
51 H22 -1.7051 0.1890 1.5378 H 1 UNK 0.0325
52 H23 -3.0943 1.3020 2.8394 H 1 UNK 0.0848
53 H24 -0.3542 1.3894 -2.6940 H 1 UNK 0.0290
54 H25 0.2773 2.9341 -1.9320 H 1 UNK 0.0290
55 H26 -2.8505 4.0829 -1.3493 H 1 UNK 0.0320
56 H27 -3.5022 2.5225 -1.9905 H 1 UNK 0.0320
57 H28 -1.9817 2.4161 -3.2492 H 1 UNK 0.0268
58 H29 -1.2396 3.8917 -2.4458 H 1 UNK 0.0268
59 H30 -4.7068 2.0310 3.0156 H 1 UNK 0.0284
60 H31 -3.2144 1.9288 3.9186 H 1 UNK 0.0284
61 H32 -3.9407 0.4805 3.2645 H 1 UNK 0.0284
62 H33 -1.9971 -2.6864 0.1051 H 1 UNK 0.0413
63 H34 -2.2828 -2.9722 -1.9349 H 1 UNK 0.0273
64 H35 -2.3020 -1.2729 -1.2850 H 1 UNK 0.0273
65 H36 -0.4896 -2.1754 1.4286 H 1 UNK 0.0273
66 H37 -0.5664 -3.8932 0.8344 H 1 UNK 0.0273
67 H38 -4.0065 -3.3053 -0.9402 H 1 UNK 0.0265
68 H39 -3.9170 -1.5822 -0.3360 H 1 UNK 0.0265
69 H40 -2.2101 -2.5103 2.4282 H 1 UNK 0.0265
70 H41 -2.1923 -4.2125 1.7614 H 1 UNK 0.0265
71 H42 -3.9571 -3.9075 0.9795 H 1 UNK 0.0265
72 H43 -3.8703 -2.1466 1.4637 H 1 UNK 0.0265
@<TRIPOS>BOND
1 1 8 1
2 1 20 1
3 2 12 1
4 2 14 1
5 3 20 2
6 4 6 1
7 4 7 1
8 5 15 1
9 5 17 1
10 6 9 1
11 6 10 1
12 6 11 1
13 7 8 1
14 8 12 1
15 13 14 1
16 13 15 1
17 13 16 1
18 14 18 1
19 15 19 1
20 16 17 1
21 17 22 1
22 18 21 1
23 19 21 1
24 20 23 1
25 23 24 1
26 23 25 1
27 24 26 1
28 25 27 1
29 26 28 1
30 27 28 1
31 4 29 1
32 4 30 1
33 5 31 1
34 5 32 1
35 7 33 1
36 7 34 1
37 8 35 1
38 9 36 1
39 9 37 1
40 9 38 1
41 10 39 1
42 10 40 1
43 10 41 1
44 11 42 1
45 11 43 1
46 11 44 1
47 12 45 1
48 12 46 1
49 13 47 1
50 14 48 1
51 15 49 1
52 16 50 1
53 16 51 1
54 17 52 1
55 18 53 1
56 18 54 1
57 19 55 1
58 19 56 1
59 21 57 1
60 21 58 1
61 22 59 1
62 22 60 1
63 22 61 1
64 23 62 1
65 24 63 1
66 24 64 1
67 25 65 1
68 25 66 1
69 26 67 1
70 26 68 1
71 27 69 1
72 27 70 1
73 28 71 1
74 28 72 1
@<TRIPOS>MOLECULE
FDBD01525
41 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 0.8313 0.7603 2.7042 Cl 1 UNK -0.0798
2 O -1.6254 -3.1525 0.7334 O.3 1 UNK -0.3831
3 O1 0.5147 -1.3378 0.5735 O.3 1 UNK -0.4877
4 N -2.3846 0.0841 -0.8884 N.4 1 UNK 0.2327
5 C -3.1472 1.2481 -0.4253 C.3 1 UNK -0.0203
6 C1 -2.3479 -0.9437 0.1381 C.3 1 UNK -0.0033
7 C2 -1.5558 -2.1749 -0.3085 C.3 1 UNK 0.1285
8 C3 -3.1659 2.2960 -1.5432 C.3 1 UNK -0.0193
9 C4 -4.5760 0.7985 -0.1021 C.3 1 UNK -0.0193
10 C5 -2.4806 1.8270 0.8283 C.3 1 UNK -0.0193
11 C6 -0.0871 -1.8747 -0.6003 C.3 1 UNK 0.1205
12 C7 1.5569 -0.4692 0.3884 C.ar 1 UNK 0.1391
13 C8 2.3602 -0.6251 -0.7377 C.ar 1 UNK -0.0156
14 C9 1.8133 0.5493 1.3017 C.ar 1 UNK 0.0825
15 C10 3.4289 0.2451 -0.9522 C.ar 1 UNK -0.0469
16 C11 3.6900 1.2673 -0.0399 C.ar 1 UNK -0.0572
17 C12 2.8824 1.4193 1.0871 C.ar 1 UNK -0.0396
18 C13 4.2929 0.0828 -2.1570 C.3 1 UNK -0.0396
19 H -2.5545 -3.3519 0.9281 H 1 UNK 0.2102
20 H1 -1.4313 0.3733 -1.1076 H 1 UNK 0.2020
21 H2 -2.8373 -0.2966 -1.7193 H 1 UNK 0.2020
22 H3 -3.3504 -1.2417 0.3641 H 1 UNK 0.0841
23 H4 -1.8618 -0.5332 0.9984 H 1 UNK 0.0841
24 H5 -1.9912 -2.5245 -1.2212 H 1 UNK 0.0681
25 H6 -3.6328 1.8820 -2.4124 H 1 UNK 0.0287
26 H7 -2.1627 2.5831 -1.7798 H 1 UNK 0.0287
27 H8 -3.7154 3.1546 -1.2180 H 1 UNK 0.0287
28 H9 -5.0313 0.3966 -0.9830 H 1 UNK 0.0287
29 H10 -5.1444 1.6370 0.2424 H 1 UNK 0.0287
30 H11 -4.5499 0.0479 0.6601 H 1 UNK 0.0287
31 H12 -1.4844 2.1375 0.5914 H 1 UNK 0.0287
32 H13 -2.4489 1.0792 1.5930 H 1 UNK 0.0287
33 H14 -3.0434 2.6683 1.1753 H 1 UNK 0.0287
34 H15 0.4152 -2.7767 -0.8813 H 1 UNK 0.0725
35 H16 -0.0129 -1.1694 -1.4015 H 1 UNK 0.0725
36 H17 2.1656 -1.3821 -1.4116 H 1 UNK 0.0657
37 H18 4.4807 1.9112 -0.1987 H 1 UNK 0.0621
38 H19 3.0758 2.1755 1.7623 H 1 UNK 0.0633
39 H20 3.9444 -0.7462 -2.7368 H 1 UNK 0.0278
40 H21 5.3024 -0.0956 -1.8505 H 1 UNK 0.0278
41 H22 4.2518 0.9738 -2.7481 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 14 1
2 2 7 1
3 3 11 1
4 3 12 1
5 4 5 1
6 4 6 1
7 5 8 1
8 5 9 1
9 5 10 1
10 6 7 1
11 7 11 1
12 12 13 ar
13 12 14 ar
14 13 15 ar
15 14 17 ar
16 15 16 ar
17 15 18 1
18 16 17 ar
19 2 19 1
20 4 20 1
21 4 21 1
22 6 22 1
23 6 23 1
24 7 24 1
25 8 25 1
26 8 26 1
27 8 27 1
28 9 28 1
29 9 29 1
30 9 30 1
31 10 31 1
32 10 32 1
33 10 33 1
34 11 34 1
35 11 35 1
36 13 36 1
37 16 37 1
38 17 38 1
39 18 39 1
40 18 40 1
41 18 41 1
@<TRIPOS>MOLECULE
FDBD01526
61 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.8636 -1.6536 2.1040 O.2 1 UNK -0.2701
2 O1 1.2786 1.6178 0.3763 O.3 1 UNK -0.4914
3 O2 6.4811 -1.1602 -1.7728 O.2 1 UNK -0.3961
4 O3 7.1467 -0.6067 0.2445 O.2 1 UNK -0.1299
5 N -3.0729 -0.9243 -0.4250 N.4 1 UNK 0.2355
6 N1 0.5268 -1.2800 0.2464 N.am 1 UNK -0.3080
7 N2 6.2740 -0.6337 -0.6545 N.4 1 UNK 0.0078
8 N3 5.7656 2.1191 -1.2422 N.pl3 1 UNK -0.3561
9 C -5.1542 0.3988 -0.4859 C.3 1 UNK 0.0029
10 C1 -3.8641 0.0220 -1.2111 C.3 1 UNK -0.0287
11 C2 -0.6041 -2.0622 0.6930 C.3 1 UNK 0.0330
12 C3 -2.3615 -0.2274 0.6549 C.3 1 UNK -0.0302
13 C4 -2.1396 -1.6577 -1.2905 C.3 1 UNK -0.0302
14 C5 -1.5705 -1.2125 1.5215 C.3 1 UNK 0.0061
15 C6 -1.3414 -2.6924 -0.4909 C.3 1 UNK 0.0061
16 C7 -5.9572 1.4321 -1.2866 C.3 1 UNK -0.0417
17 C8 -6.0090 -0.8510 -0.2096 C.3 1 UNK -0.0271
18 C9 -7.2295 1.8472 -0.5414 C.3 1 UNK -0.0343
19 C10 -7.4077 -0.5243 0.2230 C.2 1 UNK -0.0875
20 C11 -7.9512 0.6930 0.0865 C.2 1 UNK -0.0879
21 C12 1.6803 -1.1417 1.0027 C.2 1 UNK 0.2479
22 C13 2.7413 -0.2832 0.4158 C.ar 1 UNK 0.0805
23 C14 2.4968 1.0597 0.1280 C.ar 1 UNK 0.1344
24 C15 3.9948 -0.8360 0.1532 C.ar 1 UNK -0.0142
25 C16 5.0040 -0.0454 -0.3969 C.ar 1 UNK 0.1430
26 C17 3.5059 1.8499 -0.4226 C.ar 1 UNK 0.0037
27 C18 4.7596 1.2974 -0.6850 C.ar 1 UNK 0.0585
28 C19 1.2429 2.7182 1.2825 C.3 1 UNK 0.0868
29 C20 -0.0991 2.7369 1.9828 C.3 1 UNK -0.0307
30 H 7.3114 -1.5522 -1.9595 H 1 UNK 0.3292
31 H1 -3.7038 -1.6026 0.0018 H 1 UNK 0.2033
32 H2 0.4758 -0.8289 -0.6272 H 1 UNK 0.1493
33 H3 6.6561 1.7456 -1.4338 H 1 UNK 0.1424
34 H4 5.5758 3.0649 -1.4387 H 1 UNK 0.1424
35 H5 -4.8859 0.8404 0.4511 H 1 UNK 0.0356
36 H6 -4.1101 -0.4253 -2.1515 H 1 UNK 0.0817
37 H7 -3.2849 0.9099 -1.3559 H 1 UNK 0.0817
38 H8 -0.2246 -2.8470 1.3134 H 1 UNK 0.0502
39 H9 -3.0732 0.2842 1.2686 H 1 UNK 0.0815
40 H10 -1.6747 0.4661 0.2165 H 1 UNK 0.0815
41 H11 -1.4603 -0.9633 -1.7392 H 1 UNK 0.0815
42 H12 -2.7042 -2.1706 -2.0409 H 1 UNK 0.0815
43 H13 -1.0097 -0.6606 2.2466 H 1 UNK 0.0335
44 H14 -2.2696 -1.8726 1.9910 H 1 UNK 0.0335
45 H15 -2.0151 -3.4368 -0.1209 H 1 UNK 0.0335
46 H16 -0.6100 -3.1204 -1.1441 H 1 UNK 0.0335
47 H17 -6.2289 1.0072 -2.2303 H 1 UNK 0.0273
48 H18 -5.3477 2.3007 -1.4240 H 1 UNK 0.0273
49 H19 -5.5380 -1.4214 0.5635 H 1 UNK 0.0312
50 H20 -6.0786 -1.3986 -1.1262 H 1 UNK 0.0312
51 H21 -7.8897 2.3237 -1.2356 H 1 UNK 0.0307
52 H22 -6.9338 2.5046 0.2494 H 1 UNK 0.0307
53 H23 -7.9787 -1.2727 0.6459 H 1 UNK 0.0569
54 H24 -8.9127 0.8431 0.4301 H 1 UNK 0.0569
55 H25 4.1756 -1.8296 0.3658 H 1 UNK 0.0649
56 H26 3.3249 2.8433 -0.6358 H 1 UNK 0.0673
57 H27 1.3785 3.6320 0.7426 H 1 UNK 0.0694
58 H28 2.0260 2.6173 2.0046 H 1 UNK 0.0694
59 H29 -0.8788 2.8379 1.2570 H 1 UNK 0.0262
60 H30 -0.1353 3.5626 2.6624 H 1 UNK 0.0262
61 H31 -0.2318 1.8234 2.5240 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 21 2
2 2 23 1
3 2 28 1
4 3 7 1
5 4 7 2
6 5 10 1
7 5 12 1
8 5 13 1
9 6 11 1
10 6 21 am
11 7 25 1
12 8 27 1
13 9 10 1
14 9 16 1
15 9 17 1
16 11 14 1
17 11 15 1
18 12 14 1
19 13 15 1
20 16 18 1
21 17 19 1
22 18 20 1
23 19 20 2
24 21 22 1
25 22 23 ar
26 22 24 ar
27 23 26 ar
28 24 25 ar
29 25 27 ar
30 26 27 ar
31 28 29 1
32 3 30 1
33 5 31 1
34 6 32 1
35 8 33 1
36 8 34 1
37 9 35 1
38 10 36 1
39 10 37 1
40 11 38 1
41 12 39 1
42 12 40 1
43 13 41 1
44 13 42 1
45 14 43 1
46 14 44 1
47 15 45 1
48 15 46 1
49 16 47 1
50 16 48 1
51 17 49 1
52 17 50 1
53 18 51 1
54 18 52 1
55 19 53 1
56 20 54 1
57 24 55 1
58 26 56 1
59 28 57 1
60 28 58 1
61 29 59 1
62 29 60 1
63 29 61 1
@<TRIPOS>MOLECULE
FDBD01527
54 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.3007 -2.4554 0.7750 O.3 1 UNK -0.4914
2 O1 -2.0590 -3.5478 -0.4471 O.3 1 UNK -0.4914
3 O2 4.9224 0.5192 -1.1465 O.3 1 UNK -0.4914
4 O3 5.1364 -1.1956 1.0299 O.3 1 UNK -0.4915
5 N -1.0528 2.6077 -1.4991 N.2 1 UNK -0.1577
6 N1 0.0976 2.0206 -0.9970 N.2 1 UNK -0.1487
7 C -2.3344 2.0306 0.5822 C.3 1 UNK 0.0245
8 C1 -2.2208 0.5405 0.3722 C.ar 1 UNK -0.0258
9 C2 -1.4721 2.5995 1.7040 C.3 1 UNK -0.0438
10 C3 -1.0862 -0.0262 -0.2271 C.ar 1 UNK 0.0102
11 C4 -2.1148 2.7044 -0.7618 C.2 1 UNK 0.0454
12 C5 -3.2944 -0.2984 0.7080 C.ar 1 UNK -0.0119
13 C6 0.1031 0.8219 -0.4953 C.2 1 UNK 0.1009
14 C7 -1.0389 -1.3984 -0.5074 C.ar 1 UNK -0.0068
15 C8 -1.6787 4.0947 1.8592 C.3 1 UNK -0.0644
16 C9 -3.2410 -1.6670 0.4406 C.ar 1 UNK 0.1618
17 C10 -2.1179 -2.2146 -0.1735 C.ar 1 UNK 0.1621
18 C11 -3.2803 3.4786 -1.3342 C.3 1 UNK -0.0239
19 C12 1.4402 0.2894 -0.0927 C.ar 1 UNK 0.0064
20 C13 2.5684 0.6568 -0.8136 C.ar 1 UNK -0.0071
21 C14 1.5359 -0.5670 0.9958 C.ar 1 UNK -0.0488
22 C15 3.8161 0.1584 -0.4385 C.ar 1 UNK 0.1621
23 C16 2.7834 -1.0654 1.3707 C.ar 1 UNK -0.0157
24 C17 3.9235 -0.7026 0.6537 C.ar 1 UNK 0.1615
25 C18 -5.3236 -2.6163 -0.2057 C.3 1 UNK 0.0790
26 C19 -0.8733 -4.0284 -1.0775 C.3 1 UNK 0.0790
27 C20 5.2818 -0.3060 -2.2529 C.3 1 UNK 0.0790
28 C21 5.8801 -0.4332 1.9785 C.3 1 UNK 0.0790
29 H -3.3186 2.2448 0.9433 H 1 UNK 0.0410
30 H1 -0.4426 2.4119 1.4807 H 1 UNK 0.0272
31 H2 -1.7555 2.1242 2.6198 H 1 UNK 0.0272
32 H3 -4.1329 0.1012 1.1578 H 1 UNK 0.0658
33 H4 -0.2054 -1.8043 -0.9609 H 1 UNK 0.0662
34 H5 -1.4004 4.5893 0.9521 H 1 UNK 0.0230
35 H6 -1.0728 4.4569 2.6633 H 1 UNK 0.0230
36 H7 -2.7086 4.2923 2.0717 H 1 UNK 0.0230
37 H8 -2.9994 3.9016 -2.2760 H 1 UNK 0.0290
38 H9 -3.5542 4.2620 -0.6588 H 1 UNK 0.0290
39 H10 -4.1122 2.8201 -1.4729 H 1 UNK 0.0290
40 H11 2.4846 1.2940 -1.6211 H 1 UNK 0.0662
41 H12 0.6900 -0.8329 1.5238 H 1 UNK 0.0625
42 H13 2.8629 -1.7026 2.1786 H 1 UNK 0.0655
43 H14 -6.0912 -3.2538 0.1808 H 1 UNK 0.0660
44 H15 -4.9062 -3.0551 -1.0878 H 1 UNK 0.0660
45 H16 -5.7409 -1.6608 -0.4459 H 1 UNK 0.0660
46 H17 -0.9557 -5.0835 -1.2351 H 1 UNK 0.0660
47 H18 -0.0294 -3.8261 -0.4515 H 1 UNK 0.0660
48 H19 -0.7452 -3.5361 -2.0188 H 1 UNK 0.0660
49 H20 6.1618 0.0856 -2.7189 H 1 UNK 0.0660
50 H21 4.4801 -0.3218 -2.9613 H 1 UNK 0.0660
51 H22 5.4731 -1.3008 -1.9085 H 1 UNK 0.0660
52 H23 6.8061 -0.9276 2.1861 H 1 UNK 0.0660
53 H24 5.3152 -0.3396 2.8824 H 1 UNK 0.0660
54 H25 6.0770 0.5395 1.5786 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 16 1
2 1 25 1
3 2 17 1
4 2 26 1
5 3 22 1
6 3 27 1
7 4 24 1
8 4 28 1
9 5 6 1
10 5 11 2
11 6 13 2
12 7 8 1
13 7 9 1
14 7 11 1
15 8 10 ar
16 8 12 ar
17 9 15 1
18 10 13 1
19 10 14 ar
20 11 18 1
21 12 16 ar
22 13 19 1
23 14 17 ar
24 16 17 ar
25 19 20 ar
26 19 21 ar
27 20 22 ar
28 21 23 ar
29 22 24 ar
30 23 24 ar
31 7 29 1
32 9 30 1
33 9 31 1
34 12 32 1
35 14 33 1
36 15 34 1
37 15 35 1
38 15 36 1
39 18 37 1
40 18 38 1
41 18 39 1
42 20 40 1
43 21 41 1
44 23 42 1
45 25 43 1
46 25 44 1
47 25 45 1
48 26 46 1
49 26 47 1
50 26 48 1
51 27 49 1
52 27 50 1
53 27 51 1
54 28 52 1
55 28 53 1
56 28 54 1
@<TRIPOS>MOLECULE
FDBD01528
72 78 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 8.0833 0.1222 -0.9898 S.2 1 UNK 0.0138
2 O -4.0396 1.3063 2.2361 O.2 1 UNK -0.2748
3 O1 -4.0869 -0.7080 -1.9288 O.2 1 UNK -0.2748
4 N -3.7368 0.1678 0.2137 N.am 1 UNK -0.2414
5 N1 1.6822 -1.5476 -0.7495 N.4 1 UNK 0.2377
6 N2 4.4268 -0.7544 -0.6481 N.pl3 1 UNK -0.3040
7 N3 6.7362 -0.8071 -1.2429 N.ar 1 UNK -0.1944
8 C -6.3506 2.3597 0.4225 C.3 1 UNK -0.0289
9 C1 -6.3732 1.3874 -1.5865 C.3 1 UNK -0.0289
10 C2 -5.8877 0.9218 0.7268 C.3 1 UNK 0.0503
11 C3 -5.9030 0.2525 -0.6562 C.3 1 UNK 0.0503
12 C4 -5.7416 2.6317 -0.9559 C.3 1 UNK -0.0459
13 C5 -7.8512 2.3150 0.0768 C.3 1 UNK -0.0492
14 C6 -7.8669 1.6437 -1.3093 C.3 1 UNK -0.0492
15 C7 -4.4544 0.8345 1.1865 C.2 1 UNK 0.2259
16 C8 -4.4776 -0.1747 -0.8995 C.2 1 UNK 0.2259
17 C9 -2.3133 -0.0852 0.3257 C.3 1 UNK 0.0256
18 C10 -2.0096 -1.5861 0.3391 C.3 1 UNK -0.0171
19 C11 -0.4899 -1.8840 0.3676 C.3 1 UNK 0.0035
20 C12 -2.7149 -2.2372 1.5416 C.3 1 UNK -0.0483
21 C13 -0.2331 -3.3979 0.4621 C.3 1 UNK -0.0451
22 C14 -2.4417 -3.7352 1.6234 C.3 1 UNK -0.0527
23 C15 0.2412 -1.3217 -0.8547 C.3 1 UNK -0.0286
24 C16 -0.9474 -4.0269 1.6534 C.3 1 UNK -0.0526
25 C17 2.3693 -1.0699 -1.9568 C.3 1 UNK -0.0157
26 C18 2.2242 -0.8780 0.4399 C.3 1 UNK -0.0157
27 C19 3.8702 -1.3489 -1.8696 C.3 1 UNK 0.0538
28 C20 3.7276 -1.1329 0.5843 C.3 1 UNK 0.0538
29 C21 5.7006 -0.2306 -0.6301 C.ar 1 UNK 0.1384
30 C22 5.9581 0.9954 0.0747 C.ar 1 UNK 0.0307
31 C23 7.3082 1.3323 -0.0436 C.ar 1 UNK 0.0412
32 C24 5.1143 1.8514 0.8162 C.ar 1 UNK -0.0502
33 C25 7.8469 2.4859 0.5474 C.ar 1 UNK -0.0459
34 C26 5.6408 3.0037 1.4090 C.ar 1 UNK -0.0610
35 C27 6.9896 3.3148 1.2748 C.ar 1 UNK -0.0606
36 H 1.8415 -2.5510 -0.6595 H 1 UNK 0.2035
37 H1 -6.1135 3.0337 1.2190 H 1 UNK 0.0308
38 H2 -6.1568 1.1791 -2.6135 H 1 UNK 0.0308
39 H3 -6.5050 0.4979 1.4911 H 1 UNK 0.0404
40 H4 -6.5301 -0.6047 -0.7864 H 1 UNK 0.0404
41 H5 -4.6718 2.6100 -0.9574 H 1 UNK 0.0271
42 H6 -5.9200 3.5821 -1.4139 H 1 UNK 0.0271
43 H7 -8.2651 3.3007 0.0315 H 1 UNK 0.0268
44 H8 -8.4365 1.7933 0.8049 H 1 UNK 0.0268
45 H9 -8.4168 0.7261 -1.2861 H 1 UNK 0.0268
46 H10 -8.3393 2.2402 -2.0616 H 1 UNK 0.0268
47 H11 -1.9531 0.3506 1.2341 H 1 UNK 0.0472
48 H12 -1.8274 0.3482 -0.5234 H 1 UNK 0.0472
49 H13 -2.3830 -2.0058 -0.5716 H 1 UNK 0.0321
50 H14 -0.1022 -1.3953 1.2370 H 1 UNK 0.0356
51 H15 -3.7696 -2.0833 1.4480 H 1 UNK 0.0269
52 H16 -2.3344 -1.7833 2.4327 H 1 UNK 0.0269
53 H17 0.8191 -3.5638 0.5636 H 1 UNK 0.0270
54 H18 -0.6134 -3.8531 -0.4284 H 1 UNK 0.0270
55 H19 -2.8729 -4.2148 0.7696 H 1 UNK 0.0265
56 H20 -2.8756 -4.1076 2.5278 H 1 UNK 0.0265
57 H21 -0.1259 -1.8052 -1.7358 H 1 UNK 0.0817
58 H22 0.0628 -0.2679 -0.9053 H 1 UNK 0.0817
59 H23 -0.5334 -3.6299 2.5567 H 1 UNK 0.0265
60 H24 -0.8105 -5.0871 1.6064 H 1 UNK 0.0265
61 H25 2.2130 -0.0161 -2.0563 H 1 UNK 0.0830
62 H26 1.9720 -1.5856 -2.8060 H 1 UNK 0.0830
63 H27 1.7224 -1.2501 1.3086 H 1 UNK 0.0830
64 H28 2.0684 0.1754 0.3354 H 1 UNK 0.0830
65 H29 4.0327 -2.4064 -1.8536 H 1 UNK 0.0517
66 H30 4.3553 -0.9173 -2.7201 H 1 UNK 0.0517
67 H31 4.1078 -0.5524 1.3988 H 1 UNK 0.0517
68 H32 3.8886 -2.1741 0.7710 H 1 UNK 0.0517
69 H33 4.1123 1.6274 0.9203 H 1 UNK 0.0625
70 H34 8.8481 2.7152 0.4473 H 1 UNK 0.0629
71 H35 5.0231 3.6283 1.9506 H 1 UNK 0.0618
72 H36 7.3619 4.1690 1.7183 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 7 ar
2 1 31 ar
3 2 15 2
4 3 16 2
5 4 15 am
6 4 16 am
7 4 17 1
8 5 23 1
9 5 25 1
10 5 26 1
11 6 27 1
12 6 28 1
13 6 29 1
14 7 29 ar
15 8 10 1
16 8 12 1
17 8 13 1
18 9 11 1
19 9 12 1
20 9 14 1
21 10 11 1
22 10 15 1
23 11 16 1
24 13 14 1
25 17 18 1
26 18 19 1
27 18 20 1
28 19 21 1
29 19 23 1
30 20 22 1
31 21 24 1
32 22 24 1
33 25 27 1
34 26 28 1
35 29 30 ar
36 30 31 ar
37 30 32 ar
38 31 33 ar
39 32 34 ar
40 33 35 ar
41 34 35 ar
42 5 36 1
43 8 37 1
44 9 38 1
45 10 39 1
46 11 40 1
47 12 41 1
48 12 42 1
49 13 43 1
50 13 44 1
51 14 45 1
52 14 46 1
53 17 47 1
54 17 48 1
55 18 49 1
56 19 50 1
57 20 51 1
58 20 52 1
59 21 53 1
60 21 54 1
61 22 55 1
62 22 56 1
63 23 57 1
64 23 58 1
65 24 59 1
66 24 60 1
67 25 61 1
68 25 62 1
69 26 63 1
70 26 64 1
71 27 65 1
72 27 66 1
73 28 67 1
74 28 68 1
75 32 69 1
76 33 70 1
77 34 71 1
78 35 72 1
@<TRIPOS>MOLECULE
FDBD01529
65 69 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.2885 1.9614 0.6647 S.3 1 UNK -0.0858
2 F 5.0042 2.9773 0.6788 F 1 UNK -0.2025
3 F1 7.7172 2.6841 0.8443 F 1 UNK -0.2025
4 O -5.3646 1.1803 -0.0571 O.3 1 UNK -0.3714
5 O1 -4.8575 -2.4877 2.2682 O.3 1 UNK -0.3824
6 O2 -5.0605 0.1325 2.8059 O.3 1 UNK -0.3864
7 O3 -7.0204 3.3296 -0.7403 O.3 1 UNK -0.3927
8 N 2.1742 -2.3552 -1.1781 N.pl3 1 UNK -0.3236
9 N1 -2.3025 -2.3343 -0.1948 N.ar 1 UNK -0.0662
10 N2 -1.9547 -3.5421 -0.6714 N.ar 1 UNK -0.0737
11 N3 -0.6515 -3.5057 -0.9436 N.ar 1 UNK -0.1100
12 N4 1.1799 -0.3612 -0.3003 N.ar 1 UNK -0.2045
13 N5 -1.1927 -0.2190 0.2643 N.ar 1 UNK -0.1569
14 C 4.4618 -1.7941 -0.1145 C.3 1 UNK 0.0043
15 C1 3.5177 -1.7874 -1.2829 C.3 1 UNK 0.0295
16 C2 4.7358 -2.6658 -1.3050 C.3 1 UNK -0.0254
17 C3 -3.6845 -2.0621 0.1978 C.3 1 UNK 0.2179
18 C4 -3.8492 -1.6626 1.6828 C.3 1 UNK 0.1475
19 C5 -4.3431 -0.9345 -0.6223 C.3 1 UNK 0.0435
20 C6 -5.1790 -0.1521 0.3853 C.3 1 UNK 0.0935
21 C7 -4.3265 -0.2104 1.6453 C.3 1 UNK 0.1136
22 C8 5.3208 -0.6121 0.1372 C.ar 1 UNK -0.0396
23 C9 1.0559 -1.6506 -0.7007 C.ar 1 UNK 0.1577
24 C10 -1.2372 -1.4931 -0.1484 C.ar 1 UNK 0.3631
25 C11 -0.1915 -2.2578 -0.6300 C.ar 1 UNK 0.2224
26 C12 4.7488 0.6546 0.2923 C.ar 1 UNK -0.0201
27 C13 6.7091 -0.7558 0.2232 C.ar 1 UNK -0.0554
28 C14 -6.0333 1.2243 -1.3099 C.3 1 UNK 0.0712
29 C15 5.5570 1.7661 0.5309 C.ar 1 UNK 0.1587
30 C16 7.5174 0.3556 0.4616 C.ar 1 UNK -0.0233
31 C17 0.0646 0.2650 0.1504 C.ar 1 UNK 0.1960
32 C18 6.9412 1.6166 0.6156 C.ar 1 UNK 0.1584
33 C19 -6.2237 2.6723 -1.7184 C.3 1 UNK 0.0676
34 C20 -0.8519 2.7709 -0.4771 C.3 1 UNK 0.0009
35 C21 -0.8574 4.2781 -0.2476 C.3 1 UNK -0.0464
36 C22 -1.8121 4.9747 -1.2064 C.3 1 UNK -0.0645
37 H -4.5503 -3.4075 2.2898 H 1 UNK 0.2102
38 H1 -4.4806 0.0823 3.5818 H 1 UNK 0.2100
39 H2 -7.1461 4.2569 -0.9957 H 1 UNK 0.2095
40 H3 2.0450 -3.2897 -1.4596 H 1 UNK 0.1478
41 H4 -2.5541 -4.3131 -0.7965 H 1 UNK 0.2617
42 H5 4.3616 -1.9599 0.9378 H 1 UNK 0.0367
43 H6 3.1160 -1.0332 -1.9269 H 1 UNK 0.0504
44 H7 4.6310 -3.7277 -1.2259 H 1 UNK 0.0290
45 H8 5.5618 -2.7969 -1.9724 H 1 UNK 0.0290
46 H9 -4.1648 -2.9998 0.0112 H 1 UNK 0.1121
47 H10 -2.9491 -1.7749 2.2504 H 1 UNK 0.0688
48 H11 -4.9653 -1.3425 -1.3912 H 1 UNK 0.0357
49 H12 -3.6190 -0.3164 -1.1107 H 1 UNK 0.0357
50 H13 -6.1635 -0.5447 0.5318 H 1 UNK 0.0625
51 H14 -3.5206 0.4932 1.6276 H 1 UNK 0.0647
52 H15 3.7249 0.7674 0.2300 H 1 UNK 0.0650
53 H16 7.1373 -1.6879 0.1098 H 1 UNK 0.0621
54 H17 -6.9874 0.7475 -1.2241 H 1 UNK 0.0583
55 H18 -5.4506 0.7144 -2.0484 H 1 UNK 0.0583
56 H19 8.5416 0.2450 0.5240 H 1 UNK 0.0647
57 H20 -5.2706 3.1538 -1.7871 H 1 UNK 0.0580
58 H21 -6.7101 2.7179 -2.6703 H 1 UNK 0.0580
59 H22 -1.8384 2.3873 -0.3205 H 1 UNK 0.0381
60 H23 -0.5347 2.5748 -1.4800 H 1 UNK 0.0381
61 H24 0.1309 4.6585 -0.4006 H 1 UNK 0.0271
62 H25 -1.1826 4.4682 0.7539 H 1 UNK 0.0271
63 H26 -1.5004 4.7942 -2.2140 H 1 UNK 0.0230
64 H27 -1.8057 6.0273 -1.0142 H 1 UNK 0.0230
65 H28 -2.8014 4.5924 -1.0652 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 31 1
2 1 34 1
3 2 29 1
4 3 32 1
5 4 20 1
6 4 28 1
7 5 18 1
8 6 21 1
9 7 33 1
10 8 15 1
11 8 23 1
12 9 10 ar
13 9 17 1
14 9 24 ar
15 10 11 ar
16 11 25 ar
17 12 23 ar
18 12 31 ar
19 13 24 ar
20 13 31 ar
21 14 15 1
22 14 16 1
23 14 22 1
24 15 16 1
25 17 18 1
26 17 19 1
27 18 21 1
28 19 20 1
29 20 21 1
30 22 26 ar
31 22 27 ar
32 23 25 ar
33 24 25 ar
34 26 29 ar
35 27 30 ar
36 28 33 1
37 29 32 ar
38 30 32 ar
39 34 35 1
40 35 36 1
41 5 37 1
42 6 38 1
43 7 39 1
44 8 40 1
45 10 41 1
46 14 42 1
47 15 43 1
48 16 44 1
49 16 45 1
50 17 46 1
51 18 47 1
52 19 48 1
53 19 49 1
54 20 50 1
55 21 51 1
56 26 52 1
57 27 53 1
58 28 54 1
59 28 55 1
60 30 56 1
61 33 57 1
62 33 58 1
63 34 59 1
64 34 60 1
65 35 61 1
66 35 62 1
67 36 63 1
68 36 64 1
69 36 65 1
@<TRIPOS>MOLECULE
FDBD01530
95 98 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 17.8774 -6.2200 0.2250 O.3 1 UNK -0.3405
2 O1 16.7199 -8.2907 0.1217 O.3 1 UNK -0.3412
3 O2 13.5425 -5.8386 0.1774 O.3 1 UNK -0.3408
4 O3 21.6439 -6.6723 -0.3551 O.3 1 UNK -0.3408
5 O4 20.9911 -6.2713 1.8844 O.3 1 UNK -0.3369
6 O5 24.9933 -4.3826 -0.1551 O.3 1 UNK -0.3414
7 O6 14.1649 -8.1136 1.4067 O.3 1 UNK -0.3865
8 O7 11.5717 -6.0211 -1.0750 O.3 1 UNK -0.3370
9 O8 19.3223 -8.1925 2.9899 O.3 1 UNK -0.3864
10 O9 20.6043 -9.6011 0.9142 O.3 1 UNK -0.3841
11 O10 23.2236 -6.0936 -2.5969 O.3 1 UNK -0.3865
12 O11 12.0319 -5.4133 2.5301 O.3 1 UNK -0.3841
13 O12 25.9930 -5.7950 1.4198 O.3 1 UNK -0.3654
14 O13 14.4792 -11.0703 -0.7628 O.3 1 UNK -0.3924
15 O14 9.2735 -4.6526 2.1327 O.3 1 UNK -0.3864
16 O15 8.0082 -5.9677 -0.1067 O.3 1 UNK -0.3862
17 O16 19.4439 -3.2667 2.0186 O.co2 1 UNK -0.5471
18 O17 25.3292 -2.1005 -1.8680 O.3 1 UNK -0.3924
19 O18 19.5016 -4.7136 3.7079 O.co2 1 UNK -0.5471
20 O19 14.4291 -4.6646 -2.7224 O.2 1 UNK -0.2761
21 O20 9.0847 -7.3784 -2.9273 O.co2 1 UNK -0.5471
22 O21 9.7831 -5.2731 -3.0993 O.co2 1 UNK -0.5471
23 O22 25.3675 -8.8239 1.1497 O.2 1 UNK -0.2761
24 N 15.7658 -4.8308 -0.8977 N.am 1 UNK -0.3053
25 N1 24.1843 -7.8222 -0.5036 N.am 1 UNK -0.3053
26 C 14.2502 -6.7728 -0.6478 C.3 1 UNK 0.1130
27 C1 15.6967 -6.2826 -0.8922 C.3 1 UNK 0.1026
28 C2 16.5950 -6.8592 0.2200 C.3 1 UNK 0.1808
29 C3 14.2422 -8.1885 -0.0208 C.3 1 UNK 0.1116
30 C4 18.5652 -6.4598 1.4590 C.3 1 UNK 0.1215
31 C5 15.5432 -8.9134 -0.4243 C.3 1 UNK 0.1130
32 C6 18.9633 -7.9420 1.6278 C.3 1 UNK 0.1147
33 C7 20.1450 -8.2655 0.6918 C.3 1 UNK 0.1342
34 C8 22.7846 -5.8166 -0.2139 C.3 1 UNK 0.1130
35 C9 21.3067 -7.2706 0.9021 C.3 1 UNK 0.1887
36 C10 19.8108 -5.5481 1.5091 C.3 1 UNK 0.1294
37 C11 24.0209 -6.6049 0.2698 C.3 1 UNK 0.1024
38 C12 23.0923 -5.1217 -1.5558 C.3 1 UNK 0.1116
39 C13 12.1516 -6.1707 0.2282 C.3 1 UNK 0.1887
40 C14 24.3985 -4.3041 -1.4585 C.3 1 UNK 0.1130
41 C15 11.4529 -5.2357 1.2346 C.3 1 UNK 0.1341
42 C16 25.2993 -5.7447 0.1710 C.3 1 UNK 0.1776
43 C17 15.5025 -10.3996 -0.0225 C.3 1 UNK 0.0730
44 C18 9.9540 -5.5856 1.2892 C.3 1 UNK 0.1144
45 C19 9.3670 -5.5219 -0.1335 C.3 1 UNK 0.1150
46 C20 10.1969 -6.4282 -1.0667 C.3 1 UNK 0.1290
47 C21 19.5660 -4.4320 2.4811 C.2 1 UNK 0.0731
48 C22 24.1030 -2.8335 -1.8048 C.3 1 UNK 0.0730
49 C23 15.1001 -4.1431 -1.8466 C.2 1 UNK 0.2104
50 C24 9.6484 -6.3524 -2.4623 C.2 1 UNK 0.0731
51 C25 24.8695 -8.8485 0.0357 C.2 1 UNK 0.2104
52 C26 15.2124 -2.6477 -1.7899 C.3 1 UNK 0.0122
53 C27 25.0072 -10.0785 -0.8129 C.3 1 UNK 0.0122
54 H 13.3476 -7.6582 1.6628 H 1 UNK 0.2100
55 H1 18.5701 -7.9847 3.5660 H 1 UNK 0.2100
56 H2 19.8708 -10.2217 0.7808 H 1 UNK 0.2101
57 H3 22.4052 -6.6101 -2.6621 H 1 UNK 0.2100
58 H4 12.9759 -5.1929 2.4953 H 1 UNK 0.2101
59 H5 26.7977 -5.2563 1.3646 H 1 UNK 0.2125
60 H6 14.4560 -12.0059 -0.5077 H 1 UNK 0.2095
61 H7 9.6452 -4.6950 3.0276 H 1 UNK 0.2100
62 H8 7.4915 -5.3947 0.4811 H 1 UNK 0.2100
63 H9 25.1413 -1.1742 -2.0863 H 1 UNK 0.2095
64 H10 16.2930 -4.3550 -0.2159 H 1 UNK 0.1492
65 H11 23.8007 -7.8964 -1.4072 H 1 UNK 0.1492
66 H12 13.7497 -6.8352 -1.5915 H 1 UNK 0.0644
67 H13 16.0306 -6.6198 -1.8512 H 1 UNK 0.0575
68 H14 16.1199 -6.6523 1.1562 H 1 UNK 0.0930
69 H15 13.3868 -8.7236 -0.3770 H 1 UNK 0.0647
70 H16 17.9061 -6.2316 2.2704 H 1 UNK 0.0654
71 H17 15.6044 -8.8396 -1.4900 H 1 UNK 0.0647
72 H18 18.1352 -8.5690 1.3709 H 1 UNK 0.0648
73 H19 19.8001 -8.1758 -0.3171 H 1 UNK 0.0671
74 H20 22.5547 -5.0767 0.5241 H 1 UNK 0.0644
75 H21 22.1511 -7.8081 1.2802 H 1 UNK 0.0938
76 H22 19.9750 -5.1557 0.5273 H 1 UNK 0.0686
77 H23 23.8632 -6.8631 1.2961 H 1 UNK 0.0575
78 H24 22.2809 -4.4616 -1.7814 H 1 UNK 0.0647
79 H25 12.0284 -7.1863 0.5417 H 1 UNK 0.0938
80 H26 25.0973 -4.7200 -2.1539 H 1 UNK 0.0647
81 H27 11.5751 -4.2178 0.9282 H 1 UNK 0.0671
82 H28 25.9125 -6.1392 -0.6121 H 1 UNK 0.0928
83 H29 16.4490 -10.8515 -0.2341 H 1 UNK 0.0584
84 H30 15.2930 -10.4786 1.0238 H 1 UNK 0.0584
85 H31 9.8295 -6.5720 1.6847 H 1 UNK 0.0648
86 H32 9.4003 -4.5153 -0.4948 H 1 UNK 0.0650
87 H33 10.1362 -7.4338 -0.7061 H 1 UNK 0.0686
88 H34 23.6086 -2.7831 -2.7524 H 1 UNK 0.0584
89 H35 23.4740 -2.4099 -1.0500 H 1 UNK 0.0584
90 H36 14.6452 -2.2169 -2.5884 H 1 UNK 0.0322
91 H37 16.2392 -2.3632 -1.8878 H 1 UNK 0.0322
92 H38 14.8328 -2.2968 -0.8530 H 1 UNK 0.0322
93 H39 25.5671 -10.8185 -0.2801 H 1 UNK 0.0322
94 H40 25.5169 -9.8305 -1.7204 H 1 UNK 0.0322
95 H41 24.0358 -10.4635 -1.0432 H 1 UNK 0.0322
@<TRIPOS>BOND
1 28 2 1
2 31 2 1
3 3 26 1
4 4 34 1
5 5 35 1
6 36 5 1
7 40 6 1
8 42 6 1
9 8 39 1
10 46 8 1
11 43 14 1
12 47 17 ar
13 48 18 1
14 47 19 ar
15 49 20 2
16 50 21 ar
17 50 22 ar
18 51 23 2
19 24 49 am
20 25 51 am
21 26 27 1
22 26 29 1
23 27 24 1
24 27 28 1
25 28 1 1
26 29 7 1
27 29 31 1
28 1 30 1
29 30 32 1
30 30 36 1
31 31 43 1
32 32 9 1
33 32 33 1
34 33 10 1
35 33 35 1
36 34 37 1
37 34 38 1
38 35 4 1
39 36 47 1
40 37 25 1
41 37 42 1
42 38 11 1
43 38 40 1
44 39 3 1
45 39 41 1
46 40 48 1
47 41 12 1
48 44 41 1
49 42 13 1
50 44 15 1
51 45 44 1
52 45 16 1
53 46 45 1
54 46 50 1
55 49 52 1
56 51 53 1
57 7 54 1
58 9 55 1
59 10 56 1
60 11 57 1
61 12 58 1
62 13 59 1
63 14 60 1
64 15 61 1
65 16 62 1
66 18 63 1
67 24 64 1
68 25 65 1
69 26 66 1
70 27 67 1
71 28 68 1
72 29 69 1
73 30 70 1
74 31 71 1
75 32 72 1
76 33 73 1
77 34 74 1
78 35 75 1
79 36 76 1
80 37 77 1
81 38 78 1
82 39 79 1
83 40 80 1
84 41 81 1
85 42 82 1
86 43 83 1
87 43 84 1
88 44 85 1
89 45 86 1
90 46 87 1
91 48 88 1
92 48 89 1
93 52 90 1
94 52 91 1
95 52 92 1
96 53 93 1
97 53 94 1
98 53 95 1
@<TRIPOS>MOLECULE
FDBD01531
66 67 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 2.9735 -3.4565 -1.7704 F 1 UNK -0.1972
2 F1 2.8544 -3.6697 0.3912 F 1 UNK -0.1972
3 O -3.8262 -1.0253 0.2250 O.3 1 UNK -0.3914
4 O1 -2.4673 -3.8626 -1.4716 O.3 1 UNK -0.3911
5 O2 3.1330 -0.9044 0.7287 O.3 1 UNK -0.4857
6 O3 -1.9122 2.2699 -1.8520 O.3 1 UNK -0.4619
7 O4 -0.7187 4.2167 -1.5227 O.2 1 UNK -0.2508
8 C -1.7500 -1.7513 1.3222 C.3 1 UNK -0.0029
9 C1 -1.2189 -2.4490 0.0595 C.3 1 UNK 0.0088
10 C2 -3.2654 -1.9216 1.1768 C.3 1 UNK 0.0613
11 C3 -2.1394 -3.6720 -0.1009 C.3 1 UNK 0.0641
12 C4 -3.4167 -3.3649 0.6974 C.3 1 UNK 0.0001
13 C5 -1.3101 -0.3006 1.4432 C.3 1 UNK -0.0290
14 C6 0.2238 -2.8374 0.1524 C.2 1 UNK -0.0764
15 C7 -1.9036 0.3474 2.6583 C.2 1 UNK -0.0876
16 C8 1.1655 -2.4190 -0.7055 C.2 1 UNK -0.0163
17 C9 -2.1588 1.6606 2.7546 C.2 1 UNK -0.0879
18 C10 2.6122 -2.8038 -0.6314 C.3 1 UNK 0.3004
19 C11 -1.8808 2.6438 1.6549 C.3 1 UNK -0.0343
20 C12 3.5093 -1.5883 -0.4613 C.3 1 UNK 0.1563
21 C13 -3.0657 2.8276 0.6976 C.3 1 UNK -0.0395
22 C14 -2.8403 3.8683 -0.4013 C.3 1 UNK 0.0452
23 C15 -1.6956 3.5077 -1.3197 C.2 1 UNK 0.3073
24 C16 3.3422 0.4489 0.7541 C.ar 1 UNK 0.1208
25 C17 -0.8852 1.7849 -2.7226 C.3 1 UNK 0.0975
26 C18 4.3917 1.0065 0.0238 C.ar 1 UNK -0.0199
27 C19 2.5058 1.2699 1.5108 C.ar 1 UNK -0.0199
28 C20 0.1590 1.0443 -1.9013 C.3 1 UNK -0.0280
29 C21 -1.5091 0.8918 -3.7843 C.3 1 UNK -0.0280
30 C22 4.6052 2.3847 0.0503 C.ar 1 UNK -0.0583
31 C23 2.7193 2.6481 1.5372 C.ar 1 UNK -0.0583
32 C24 3.7690 3.2054 0.8069 C.ar 1 UNK -0.0615
33 H -3.7242 -0.1136 0.5401 H 1 UNK 0.2098
34 H1 -1.6600 -4.0562 -1.9733 H 1 UNK 0.2098
35 H2 -1.3662 -2.1723 2.2280 H 1 UNK 0.0335
36 H3 -1.2409 -1.7962 -0.7880 H 1 UNK 0.0372
37 H4 -3.7772 -1.7120 2.0928 H 1 UNK 0.0597
38 H5 -1.6602 -4.5617 0.2509 H 1 UNK 0.0600
39 H6 -4.2799 -3.4623 0.0727 H 1 UNK 0.0315
40 H7 -3.5443 -4.0423 1.5157 H 1 UNK 0.0315
41 H8 -1.6277 0.2340 0.5724 H 1 UNK 0.0311
42 H9 -0.2442 -0.2766 1.5333 H 1 UNK 0.0311
43 H10 0.5102 -3.4634 0.9212 H 1 UNK 0.0574
44 H11 -2.1288 -0.2520 3.4676 H 1 UNK 0.0569
45 H12 0.8742 -1.7889 -1.4691 H 1 UNK 0.0629
46 H13 -2.5688 2.0145 3.6330 H 1 UNK 0.0569
47 H14 -1.0394 2.2966 1.0924 H 1 UNK 0.0307
48 H15 -1.6922 3.5915 2.1145 H 1 UNK 0.0307
49 H16 4.5298 -1.9017 -0.3887 H 1 UNK 0.0761
50 H17 3.4037 -0.9374 -1.3039 H 1 UNK 0.0761
51 H18 -3.9162 3.1284 1.2729 H 1 UNK 0.0273
52 H19 -3.2048 1.8890 0.2030 H 1 UNK 0.0273
53 H20 -2.6267 4.8107 0.0583 H 1 UNK 0.0378
54 H21 -3.7299 3.9100 -0.9944 H 1 UNK 0.0378
55 H22 -0.3977 2.5971 -3.2202 H 1 UNK 0.0728
56 H23 5.0103 0.3993 -0.5362 H 1 UNK 0.0654
57 H24 1.7291 0.8576 2.0510 H 1 UNK 0.0654
58 H25 -0.3034 0.2248 -1.3919 H 1 UNK 0.0265
59 H26 0.5891 1.7127 -1.1849 H 1 UNK 0.0265
60 H27 0.9259 0.6744 -2.5493 H 1 UNK 0.0265
61 H28 -2.0046 0.0693 -3.3122 H 1 UNK 0.0265
62 H29 -0.7436 0.5218 -4.4339 H 1 UNK 0.0265
63 H30 -2.2180 1.4561 -4.3535 H 1 UNK 0.0265
64 H31 5.3818 2.7971 -0.4899 H 1 UNK 0.0619
65 H32 2.1006 3.2555 2.0970 H 1 UNK 0.0619
66 H33 3.9269 4.2251 0.8264 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 18 1
2 2 18 1
3 3 10 1
4 4 11 1
5 5 20 1
6 5 24 1
7 6 23 1
8 6 25 1
9 7 23 2
10 8 9 1
11 8 10 1
12 8 13 1
13 9 11 1
14 9 14 1
15 10 12 1
16 11 12 1
17 13 15 1
18 14 16 2
19 15 17 2
20 16 18 1
21 17 19 1
22 18 20 1
23 19 21 1
24 21 22 1
25 22 23 1
26 24 26 ar
27 24 27 ar
28 25 28 1
29 25 29 1
30 26 30 ar
31 27 31 ar
32 30 32 ar
33 31 32 ar
34 3 33 1
35 4 34 1
36 8 35 1
37 9 36 1
38 10 37 1
39 11 38 1
40 12 39 1
41 12 40 1
42 13 41 1
43 13 42 1
44 14 43 1
45 15 44 1
46 16 45 1
47 17 46 1
48 19 47 1
49 19 48 1
50 20 49 1
51 20 50 1
52 21 51 1
53 21 52 1
54 22 53 1
55 22 54 1
56 25 55 1
57 26 56 1
58 27 57 1
59 28 58 1
60 28 59 1
61 28 60 1
62 29 61 1
63 29 62 1
64 29 63 1
65 30 64 1
66 31 65 1
67 32 66 1
@<TRIPOS>MOLECULE
FDBD01532
72 74 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.2181 -2.5423 0.4425 O.3 1 UNK -0.3914
2 O1 0.4578 -2.5781 0.1807 O.2 1 UNK -0.2748
3 O2 2.3593 0.4326 1.6669 O.2 1 UNK -0.2959
4 N -0.0147 -0.2948 -0.1500 N.am 1 UNK -0.3113
5 N1 4.2491 -1.4520 -1.3822 N.4 1 UNK 0.2305
6 C -1.3663 2.2448 -0.4712 C.3 1 UNK -0.0332
7 C1 -5.7033 -0.1202 0.1468 C.3 1 UNK -0.0325
8 C2 -2.1059 0.9692 -0.2290 C.3 1 UNK -0.0172
9 C3 -4.2130 -0.1742 0.0703 C.3 1 UNK -0.0097
10 C4 -3.4982 1.0023 -0.1549 C.3 1 UNK -0.0424
11 C5 -1.4281 -0.2405 -0.0782 C.3 1 UNK 0.0288
12 C6 -2.3485 3.4484 -0.6040 C.3 1 UNK -0.0598
13 C7 -0.5299 2.1701 -1.7851 C.3 1 UNK -0.0598
14 C8 -0.3528 2.6528 0.6475 C.3 1 UNK -0.0598
15 C9 -3.5352 -1.3840 0.2213 C.3 1 UNK 0.0602
16 C10 -6.4601 -0.9840 -0.9150 C.3 1 UNK -0.0597
17 C11 -6.2257 1.3358 -0.0516 C.3 1 UNK -0.0597
18 C12 -6.2155 -0.6205 1.5323 C.3 1 UNK -0.0597
19 C13 -2.1426 -1.4171 0.1471 C.3 1 UNK -0.0078
20 C14 0.8021 -1.4122 -0.0215 C.2 1 UNK 0.2287
21 C15 2.2210 -1.0826 -0.1554 C.3 1 UNK 0.1335
22 C16 2.9359 -0.1326 0.7461 C.2 1 UNK 0.1587
23 C17 4.3834 0.1001 0.4814 C.3 1 UNK 0.0612
24 C18 2.9204 -1.6638 -1.1389 C.3 1 UNK -0.0151
25 C19 4.9995 -0.5770 -0.5881 C.3 1 UNK -0.0129
26 C20 5.1140 0.9783 1.2861 C.3 1 UNK -0.0383
27 C21 6.3583 -0.3597 -0.8364 C.3 1 UNK -0.0091
28 C22 6.4684 1.1839 1.0247 C.3 1 UNK -0.0520
29 C23 7.0887 0.5175 -0.0325 C.3 1 UNK -0.0479
30 H -5.1699 -2.3568 0.4676 H 1 UNK 0.2098
31 H1 0.4443 0.5613 -0.3101 H 1 UNK 0.1490
32 H2 4.3164 -1.1046 -2.3388 H 1 UNK 0.2017
33 H3 4.6627 -2.3591 -1.1667 H 1 UNK 0.2017
34 H4 -1.1817 0.4319 -0.1843 H 1 UNK 0.0324
35 H5 -4.2388 -1.2305 0.2389 H 1 UNK 0.0331
36 H6 -3.8475 1.4029 -1.0836 H 1 UNK 0.0272
37 H7 -3.6838 1.5758 0.7292 H 1 UNK 0.0272
38 H8 -1.4139 0.8114 -0.2737 H 1 UNK 0.0502
39 H9 -3.0752 3.2341 -1.3596 H 1 UNK 0.0235
40 H10 -1.8013 4.3272 -0.8745 H 1 UNK 0.0235
41 H11 -2.8431 3.6100 0.3310 H 1 UNK 0.0235
42 H12 -1.1675 1.8933 -2.5985 H 1 UNK 0.0235
43 H13 0.2442 1.4397 -1.6741 H 1 UNK 0.0235
44 H14 -0.0924 3.1260 -1.9842 H 1 UNK 0.0235
45 H15 -0.8649 2.7229 1.5844 H 1 UNK 0.0235
46 H16 0.0817 3.6005 0.4067 H 1 UNK 0.0235
47 H17 0.4183 1.9142 0.7169 H 1 UNK 0.0235
48 H18 -4.4615 -0.8534 0.1485 H 1 UNK 0.0597
49 H19 -6.1536 -0.6908 -1.8973 H 1 UNK 0.0235
50 H20 -7.5144 -0.8342 -0.8107 H 1 UNK 0.0235
51 H21 -6.2300 -2.0179 -0.7633 H 1 UNK 0.0235
52 H22 -5.8903 1.7094 -0.9965 H 1 UNK 0.0235
53 H23 -5.8498 1.9595 0.7323 H 1 UNK 0.0235
54 H24 -7.2954 1.3374 -0.0267 H 1 UNK 0.0235
55 H25 -5.8730 -1.6203 1.6994 H 1 UNK 0.0235
56 H26 -7.2853 -0.6033 1.5445 H 1 UNK 0.0235
57 H27 -5.8397 0.0188 2.3036 H 1 UNK 0.0235
58 H28 -1.7932 -1.8176 1.0757 H 1 UNK 0.0308
59 H29 -1.9569 -1.9907 -0.7369 H 1 UNK 0.0308
60 H30 1.6065 -0.6404 0.6007 H 1 UNK 0.0526
61 H31 5.1568 0.7036 0.9085 H 1 UNK 0.0433
62 H32 2.8238 -2.7168 -0.9751 H 1 UNK 0.0825
63 H33 2.4874 -1.1875 -1.9936 H 1 UNK 0.0825
64 H34 5.1121 -1.2210 -1.4352 H 1 UNK 0.0857
65 H35 5.0426 0.6135 2.2895 H 1 UNK 0.0274
66 H36 4.6716 1.9314 1.0839 H 1 UNK 0.0274
67 H37 6.4331 0.0069 -1.8388 H 1 UNK 0.0320
68 H38 6.7998 -1.3106 -0.6224 H 1 UNK 0.0320
69 H39 6.9983 0.9116 1.9135 H 1 UNK 0.0266
70 H40 6.5050 2.2093 0.7212 H 1 UNK 0.0266
71 H41 7.4855 1.2708 -0.6806 H 1 UNK 0.0267
72 H42 7.7847 -0.1277 0.4616 H 1 UNK 0.0267
@<TRIPOS>BOND
1 1 15 1
2 2 20 2
3 3 22 2
4 4 11 1
5 4 20 am
6 5 24 1
7 5 25 1
8 6 8 1
9 6 12 1
10 6 13 1
11 6 14 1
12 7 9 1
13 7 16 1
14 7 17 1
15 7 18 1
16 8 10 1
17 8 11 1
18 9 10 1
19 9 15 1
20 11 19 1
21 15 19 1
22 20 21 1
23 21 22 1
24 21 24 1
25 22 23 1
26 23 25 1
27 23 26 1
28 25 27 1
29 26 28 1
30 27 29 1
31 28 29 1
32 1 30 1
33 4 31 1
34 5 32 1
35 5 33 1
36 8 34 1
37 9 35 1
38 10 36 1
39 10 37 1
40 11 38 1
41 12 39 1
42 12 40 1
43 12 41 1
44 13 42 1
45 13 43 1
46 13 44 1
47 14 45 1
48 14 46 1
49 14 47 1
50 15 48 1
51 16 49 1
52 16 50 1
53 16 51 1
54 17 52 1
55 17 53 1
56 17 54 1
57 18 55 1
58 18 56 1
59 18 57 1
60 19 58 1
61 19 59 1
62 21 60 1
63 23 61 1
64 24 62 1
65 24 63 1
66 25 64 1
67 26 65 1
68 26 66 1
69 27 67 1
70 27 68 1
71 28 69 1
72 28 70 1
73 29 71 1
74 29 72 1
@<TRIPOS>MOLECULE
FDBD01533
68 73 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.5406 3.7102 -2.1152 O.3 1 UNK -0.4295
2 O1 3.0850 -0.8118 0.7029 O.3 1 UNK -0.4530
3 O2 0.8959 -1.1739 1.3158 O.2 1 UNK -0.2447
4 O3 5.6287 -1.9530 0.4795 O.2 1 UNK -0.3921
5 O4 -4.0992 -0.3947 3.4306 O.2 1 UNK -0.1712
6 O5 6.3467 -3.0631 -1.4364 O.2 1 UNK -0.3958
7 O6 -1.8170 -0.6302 3.4274 O.2 1 UNK -0.2165
8 O7 7.8668 -2.1435 0.0148 O.2 1 UNK -0.2021
9 N 1.1458 2.0360 -0.5552 N.4 1 UNK -0.1363
10 N1 1.1770 4.1632 0.0883 N.4 1 UNK -0.2631
11 N2 -5.0452 -0.6021 2.4473 N.ar 1 UNK -0.0026
12 N3 -3.0866 -1.0869 1.5276 N.ar 1 UNK -0.2294
13 C 1.5464 2.0158 0.7562 C.3 1 UNK 0.2500
14 C1 0.9697 0.8966 -1.4274 C.3 1 UNK 0.1816
15 C2 1.5581 3.3554 1.1350 C.3 1 UNK 0.1196
16 C3 -0.4338 0.3590 -1.3520 C.3 1 UNK 0.0174
17 C4 0.9373 3.3403 -0.9080 C.3 1 UNK 0.4601
18 C5 1.8891 0.9728 1.6172 C.3 1 UNK 0.1322
19 C6 -0.6492 -1.0156 -1.2535 C.3 1 UNK -0.0520
20 C7 -1.5191 1.2347 -1.3813 C.3 1 UNK -0.0520
21 C8 1.9314 3.6929 2.4469 C.3 1 UNK -0.0316
22 C9 -3.0353 -0.6387 -1.2137 C.3 1 UNK -0.0170
23 C10 2.2578 1.3267 2.9192 C.3 1 UNK -0.0412
24 C11 -1.9500 -1.5145 -1.1843 C.3 1 UNK -0.0535
25 C12 -2.8198 0.7359 -1.3121 C.3 1 UNK -0.0535
26 C13 2.2793 2.6620 3.3286 C.3 1 UNK -0.0586
27 C14 -4.3842 -1.1563 -1.1431 C.3 1 UNK -0.0027
28 C15 1.8762 -0.4211 1.2145 C.2 1 UNK 0.3461
29 C16 -5.0271 -1.3344 0.0819 C.3 1 UNK 0.0770
30 C17 0.3475 5.1012 -2.3942 C.3 1 UNK 0.0941
31 C18 -5.0427 -1.4787 -2.3297 C.3 1 UNK -0.0532
32 C19 -6.3284 -1.8351 0.1203 C.3 1 UNK -0.0460
33 C20 -4.3750 -1.0108 1.3457 C.ar 1 UNK 0.3377
34 C21 -6.3440 -1.9795 -2.2912 C.3 1 UNK -0.0611
35 C22 3.1979 -2.1709 0.2675 C.3 1 UNK 0.1536
36 C23 -6.9870 -2.1577 -1.0663 C.3 1 UNK -0.0609
37 C24 -0.0883 5.2592 -3.8353 C.3 1 UNK -0.0304
38 C25 4.5637 -2.4312 -0.2574 C.ar 1 UNK 0.1871
39 C26 4.9696 -3.0587 -1.3406 C.ar 1 UNK 0.1506
40 C27 -2.8895 -0.7008 2.8429 C.ar 1 UNK 0.4843
41 C28 4.2087 -3.7294 -2.4221 C.3 1 UNK -0.0027
42 C29 6.7019 -2.3693 -0.2911 C.ar 1 UNK 0.5207
43 H 1.1005 5.1447 0.0862 H 1 UNK 0.1750
44 H1 -6.0181 -0.4770 2.5313 H 1 UNK 0.5172
45 H2 -2.4032 -1.3592 0.8733 H 1 UNK 0.1780
46 H3 1.6535 0.1267 -1.1366 H 1 UNK 0.1087
47 H4 1.1565 1.2104 -2.4332 H 1 UNK 0.1087
48 H5 0.1538 -1.6635 -1.2318 H 1 UNK 0.0623
49 H6 -1.3597 2.2517 -1.4542 H 1 UNK 0.0623
50 H7 1.9488 4.6781 2.7537 H 1 UNK 0.0640
51 H8 2.5189 0.5873 3.5901 H 1 UNK 0.0628
52 H9 -2.1094 -2.5315 -1.1114 H 1 UNK 0.0624
53 H10 -3.6227 1.3838 -1.3337 H 1 UNK 0.0624
54 H11 2.5558 2.8924 4.2958 H 1 UNK 0.0618
55 H12 1.2647 5.6293 -2.2369 H 1 UNK 0.0696
56 H13 -0.4031 5.4994 -1.7439 H 1 UNK 0.0696
57 H14 -4.5672 -1.3467 -3.2361 H 1 UNK 0.0624
58 H15 -6.8040 -1.9669 1.0266 H 1 UNK 0.0626
59 H16 -6.8311 -2.2182 -3.1691 H 1 UNK 0.0618
60 H17 2.4814 -2.3548 -0.5056 H 1 UNK 0.0781
61 H18 3.0143 -2.8196 1.0984 H 1 UNK 0.0781
62 H19 -7.9498 -2.5281 -1.0379 H 1 UNK 0.0618
63 H20 0.6651 4.8597 -4.4816 H 1 UNK 0.0262
64 H21 -0.2313 6.2970 -4.0529 H 1 UNK 0.0262
65 H22 -1.0068 4.7325 -3.9900 H 1 UNK 0.0262
66 H23 4.8909 -4.1309 -3.1421 H 1 UNK 0.0309
67 H24 3.5646 -3.0198 -2.8980 H 1 UNK 0.0309
68 H25 3.6215 -4.5216 -2.0067 H 1 UNK 0.0309
@<TRIPOS>BOND
1 1 17 1
2 1 30 1
3 2 28 1
4 2 35 1
5 3 28 2
6 4 38 ar
7 4 42 ar
8 5 11 ar
9 5 40 ar
10 6 39 ar
11 6 42 ar
12 7 40 2
13 8 42 2
14 9 13 1
15 9 14 1
16 9 17 1
17 10 15 1
18 10 17 1
19 11 33 ar
20 12 33 ar
21 12 40 ar
22 13 15 1
23 13 18 1
24 14 16 1
25 15 21 1
26 16 19 1
27 16 20 1
28 18 23 1
29 18 28 1
30 19 24 1
31 20 25 1
32 21 26 1
33 22 24 1
34 22 25 1
35 22 27 1
36 23 26 1
37 27 29 1
38 27 31 1
39 29 32 1
40 29 33 1
41 30 37 1
42 31 34 1
43 32 36 1
44 34 36 1
45 35 38 1
46 38 39 ar
47 39 41 1
48 10 43 1
49 11 44 1
50 12 45 1
51 14 46 1
52 14 47 1
53 19 48 1
54 20 49 1
55 21 50 1
56 23 51 1
57 24 52 1
58 25 53 1
59 26 54 1
60 30 55 1
61 30 56 1
62 31 57 1
63 32 58 1
64 34 59 1
65 35 60 1
66 35 61 1
67 36 62 1
68 37 63 1
69 37 64 1
70 37 65 1
71 41 66 1
72 41 67 1
73 41 68 1
@<TRIPOS>MOLECULE
FDBD01534
120 125 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -9.3246 0.2393 -1.1702 C.3 1 UNK 0.0054
2 C1 -9.5761 -0.4387 0.1990 C.3 1 UNK 0.1013
3 O -8.4957 -0.1839 1.1079 O.3 1 UNK -0.3428
4 C2 -7.2736 -0.7523 0.6228 C.3 1 UNK 0.1603
5 C3 -6.8651 -0.0577 -0.6916 C.3 1 UNK 0.0036
6 C4 -7.9811 -0.2792 -1.7278 C.3 1 UNK -0.0027
7 N -10.4154 -0.0524 -2.1226 N.4 1 UNK 0.2349
8 C5 -11.6235 0.7244 -1.8062 C.3 1 UNK -0.0430
9 C6 -10.0445 0.2836 -3.5068 C.3 1 UNK -0.0430
10 C7 -10.8683 0.0867 0.8524 C.3 1 UNK -0.0333
11 O1 -6.2533 -0.5816 1.6141 O.3 1 UNK -0.3474
12 C8 -5.0472 -1.2483 1.2196 C.3 1 UNK 0.0712
13 C9 -3.9373 -0.9495 2.2493 C.3 1 UNK 0.0453
14 C10 -5.2887 -2.7720 1.1445 C.3 1 UNK -0.0257
15 C11 -2.6587 -1.6272 1.8446 C.2 1 UNK 0.1645
16 C12 -4.3727 -3.3999 0.0770 C.3 1 UNK -0.0474
17 C13 -4.0218 -4.8506 0.4654 C.3 1 UNK -0.0156
18 C14 -3.0063 -5.4304 -0.5442 C.3 1 UNK 0.1028
19 O2 -1.9408 -4.5005 -0.8069 O.3 1 UNK -0.4613
20 C15 -1.1901 -4.2179 0.2669 C.2 1 UNK 0.3079
21 O3 -1.2138 -4.8472 1.3132 O.2 1 UNK -0.2508
22 C16 -0.3092 -3.0139 0.1058 C.3 1 UNK 0.0524
23 C17 -3.7517 0.5683 2.4408 C.3 1 UNK -0.0530
24 O4 -2.3702 -2.6795 2.3886 O.2 1 UNK -0.2920
25 C18 -0.3408 0.4596 -0.2888 C.3 1 UNK -0.0120
26 C19 -2.5054 -6.8269 -0.1211 C.3 1 UNK -0.0185
27 C20 -3.6712 -7.8330 -0.1486 C.3 1 UNK -0.0619
28 C21 2.1699 0.3285 -0.7027 C.3 1 UNK -0.0171
29 C22 1.0620 0.4772 0.3552 C.3 1 UNK -0.0255
30 C23 -0.5370 -0.7872 -1.1817 C.3 1 UNK -0.0089
31 C24 0.6827 -1.2555 -1.9269 C.2 1 UNK -0.0834
32 C25 1.8993 -0.7458 -1.7177 C.2 1 UNK -0.0842
33 C26 1.8786 2.7177 -0.2525 C.3 1 UNK 0.0600
34 C27 1.3058 1.8894 0.9165 C.3 1 UNK -0.0226
35 C28 2.2858 1.7164 -1.3546 C.3 1 UNK -0.0200
36 O5 3.0230 3.4421 0.2132 O.3 1 UNK -0.3707
37 C29 2.7144 6.6551 -0.4919 C.3 1 UNK -0.0126
38 C30 2.5600 5.3372 -1.2818 C.3 1 UNK -0.0190
39 C31 3.5694 4.2555 -0.8331 C.3 1 UNK 0.0879
40 C32 4.8798 4.9096 -0.3470 C.3 1 UNK 0.1128
41 C33 4.6254 5.7684 0.9129 C.3 1 UNK 0.1130
42 C34 3.1963 6.3653 0.9444 C.3 1 UNK 0.0895
43 O6 5.8695 3.9192 -0.0468 O.3 1 UNK -0.3746
44 C35 6.2262 3.2017 -1.2326 C.3 1 UNK 0.0370
45 O7 5.6467 6.7657 1.0631 O.3 1 UNK -0.3745
46 C36 5.6373 7.6803 -0.0399 C.3 1 UNK 0.0370
47 O8 3.1383 7.5515 1.7466 O.3 1 UNK -0.3769
48 C37 3.4119 7.2348 3.1151 C.3 1 UNK 0.0369
49 C38 1.3587 7.3858 -0.4703 C.3 1 UNK -0.0599
50 C39 -1.2428 -1.8683 -0.3343 C.3 1 UNK 0.0040
51 C40 -1.7530 -1.0682 0.8261 C.2 1 UNK -0.0041
52 C41 -1.3041 0.1867 0.8282 C.2 1 UNK -0.0733
53 H -9.2909 1.3005 -1.0373 H 1 UNK 0.0877
54 H1 -9.6601 -1.4883 0.0087 H 1 UNK 0.0651
55 H2 -7.4075 -1.7963 0.4305 H 1 UNK 0.0910
56 H3 -5.9492 -0.4773 -1.0522 H 1 UNK 0.0316
57 H4 -6.7227 0.9895 -0.5242 H 1 UNK 0.0316
58 H5 -7.7416 0.2503 -2.6262 H 1 UNK 0.0322
59 H6 -8.0660 -1.3251 -1.9368 H 1 UNK 0.0322
60 H7 -10.5927 -1.0533 -2.0381 H 1 UNK 0.2031
61 H8 -11.4113 1.7688 -1.9021 H 1 UNK 0.0778
62 H9 -11.9306 0.5135 -0.8032 H 1 UNK 0.0778
63 H10 -12.4075 0.4561 -2.4832 H 1 UNK 0.0778
64 H11 -9.8614 1.3351 -3.5817 H 1 UNK 0.0778
65 H12 -10.8428 0.0127 -4.1657 H 1 UNK 0.0778
66 H13 -9.1597 -0.2528 -3.7792 H 1 UNK 0.0778
67 H14 -10.7729 1.1362 1.0380 H 1 UNK 0.0257
68 H15 -11.0341 -0.4254 1.7772 H 1 UNK 0.0257
69 H16 -11.6955 -0.0857 0.1960 H 1 UNK 0.0257
70 H17 -4.7468 -0.8947 0.2554 H 1 UNK 0.0604
71 H18 -4.2318 -1.3469 3.1981 H 1 UNK 0.0403
72 H19 -6.3107 -2.9563 0.8869 H 1 UNK 0.0290
73 H20 -5.0692 -3.2092 2.0961 H 1 UNK 0.0290
74 H21 -3.4726 -2.8263 0.0015 H 1 UNK 0.0267
75 H22 -4.8828 -3.4032 -0.8636 H 1 UNK 0.0267
76 H23 -4.9109 -5.4458 0.4568 H 1 UNK 0.0301
77 H24 -3.5916 -4.8603 1.4450 H 1 UNK 0.0301
78 H25 -3.5155 -5.5759 -1.4739 H 1 UNK 0.0733
79 H26 0.4365 -3.1946 -0.6400 H 1 UNK 0.0384
80 H27 0.2050 -2.7770 1.0137 H 1 UNK 0.0384
81 H28 -3.4554 1.0113 1.5130 H 1 UNK 0.0237
82 H29 -2.9963 0.7451 3.1777 H 1 UNK 0.0237
83 H30 -4.6745 1.0024 2.7647 H 1 UNK 0.0237
84 H31 -0.4711 1.3711 -0.8339 H 1 UNK 0.0352
85 H32 -2.1050 -6.7749 0.8698 H 1 UNK 0.0298
86 H33 -1.7457 -7.1496 -0.8019 H 1 UNK 0.0298
87 H34 -4.4336 -7.5141 0.5311 H 1 UNK 0.0231
88 H35 -3.3154 -8.7992 0.1424 H 1 UNK 0.0231
89 H36 -4.0745 -7.8846 -1.1383 H 1 UNK 0.0231
90 H37 3.0846 0.0133 -0.2456 H 1 UNK 0.0347
91 H38 1.0917 -0.3123 1.0768 H 1 UNK 0.0313
92 H39 -1.1650 -0.5195 -2.0056 H 1 UNK 0.0355
93 H40 0.5748 -2.0030 -2.6302 H 1 UNK 0.0572
94 H41 2.6880 -1.1055 -2.2777 H 1 UNK 0.0572
95 H42 1.1653 3.4187 -0.6329 H 1 UNK 0.0596
96 H43 2.0062 1.8527 1.7246 H 1 UNK 0.0293
97 H44 0.4041 2.3209 1.2981 H 1 UNK 0.0293
98 H45 1.6259 1.7931 -2.1934 H 1 UNK 0.0296
99 H46 3.2735 1.9048 -1.7204 H 1 UNK 0.0296
100 H47 3.4454 7.2757 -0.9667 H 1 UNK 0.0325
101 H48 2.7140 5.5401 -2.3210 H 1 UNK 0.0294
102 H49 1.5760 4.9604 -1.0958 H 1 UNK 0.0294
103 H50 3.7764 3.6328 -1.6782 H 1 UNK 0.0623
104 H51 5.2394 5.5338 -1.1381 H 1 UNK 0.0649
105 H52 4.6827 5.1218 1.7635 H 1 UNK 0.0649
106 H53 2.5447 5.6445 1.3925 H 1 UNK 0.0625
107 H54 6.9655 2.4655 -0.9952 H 1 UNK 0.0524
108 H55 6.6212 3.8833 -1.9567 H 1 UNK 0.0524
109 H56 5.3586 2.7198 -1.6325 H 1 UNK 0.0524
110 H57 6.4063 8.4116 0.0966 H 1 UNK 0.0524
111 H58 4.6863 8.1680 -0.0907 H 1 UNK 0.0524
112 H59 5.8123 7.1442 -0.9492 H 1 UNK 0.0524
113 H60 3.3659 8.1271 3.7038 H 1 UNK 0.0524
114 H61 4.3890 6.8058 3.1935 H 1 UNK 0.0524
115 H62 2.6854 6.5346 3.4713 H 1 UNK 0.0524
116 H63 0.6270 6.7660 0.0043 H 1 UNK 0.0233
117 H64 1.0511 7.5966 -1.4732 H 1 UNK 0.0233
118 H65 1.4562 8.3024 0.0730 H 1 UNK 0.0233
119 H66 -2.0066 -2.3875 -0.8746 H 1 UNK 0.0361
120 H67 -1.5886 0.8944 1.5234 H 1 UNK 0.0579
@<TRIPOS>BOND
1 2 1 1
2 6 1 1
3 1 7 1
4 3 2 1
5 2 10 1
6 4 3 1
7 4 5 1
8 11 4 1
9 5 6 1
10 7 8 1
11 7 9 1
12 12 11 1
13 12 13 1
14 14 12 1
15 13 15 1
16 13 23 1
17 16 14 1
18 15 24 2
19 15 51 1
20 17 16 1
21 18 17 1
22 19 18 1
23 18 26 1
24 20 19 1
25 20 21 2
26 22 20 1
27 30 25 1
28 25 52 1
29 26 27 1
30 32 28 1
31 28 35 1
32 25 29 1
33 29 28 1
34 29 34 1
35 30 31 1
36 50 30 1
37 31 32 2
38 34 33 1
39 35 33 1
40 33 36 1
41 38 37 1
42 37 42 1
43 37 49 1
44 39 38 1
45 36 39 1
46 39 40 1
47 40 41 1
48 40 43 1
49 41 42 1
50 41 45 1
51 42 47 1
52 43 44 1
53 45 46 1
54 47 48 1
55 50 22 1
56 50 51 1
57 51 52 2
58 1 53 1
59 2 54 1
60 4 55 1
61 5 56 1
62 5 57 1
63 6 58 1
64 6 59 1
65 7 60 1
66 8 61 1
67 8 62 1
68 8 63 1
69 9 64 1
70 9 65 1
71 9 66 1
72 10 67 1
73 10 68 1
74 10 69 1
75 12 70 1
76 13 71 1
77 14 72 1
78 14 73 1
79 16 74 1
80 16 75 1
81 17 76 1
82 17 77 1
83 18 78 1
84 22 79 1
85 22 80 1
86 23 81 1
87 23 82 1
88 23 83 1
89 25 84 1
90 26 85 1
91 26 86 1
92 27 87 1
93 27 88 1
94 27 89 1
95 28 90 1
96 29 91 1
97 30 92 1
98 31 93 1
99 32 94 1
100 33 95 1
101 34 96 1
102 34 97 1
103 35 98 1
104 35 99 1
105 37 100 1
106 38 101 1
107 38 102 1
108 39 103 1
109 40 104 1
110 41 105 1
111 42 106 1
112 44 107 1
113 44 108 1
114 44 109 1
115 46 110 1
116 46 111 1
117 46 112 1
118 48 113 1
119 48 114 1
120 48 115 1
121 49 116 1
122 49 117 1
123 49 118 1
124 50 119 1
125 52 120 1
@<TRIPOS>MOLECULE
FDBD01535
47 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I 6.7787 -0.9044 -0.3499 I 1 UNK -0.0438
2 F -5.9293 -1.1863 -1.0174 F 1 UNK -0.2489
3 O -0.4342 -1.5705 -0.2616 O.3 1 UNK -0.4676
4 O1 0.4942 -1.8754 1.8317 O.2 1 UNK -0.2503
5 N -2.0987 0.3992 -0.3568 N.4 1 UNK 0.2402
6 C -1.6194 0.6991 1.0070 C.3 1 UNK -0.0067
7 C1 -1.5458 1.5113 -1.1484 C.3 1 UNK -0.0198
8 C2 -0.1123 0.3338 1.0693 C.3 1 UNK 0.1059
9 C3 0.7224 1.0895 -0.0019 C.3 1 UNK 0.0074
10 C4 -1.8367 2.2109 1.1537 C.3 1 UNK -0.0038
11 C5 -0.0459 1.1950 -1.3445 C.3 1 UNK -0.0019
12 C6 -1.7754 2.7509 -0.2777 C.3 1 UNK -0.0045
13 C7 -3.5538 0.3080 -0.4422 C.3 1 UNK -0.0290
14 C8 2.1658 0.6140 -0.0842 C.ar 1 UNK -0.0430
15 C9 0.0296 -1.1612 0.9535 C.2 1 UNK 0.3160
16 C10 -4.0592 -0.8826 0.3708 C.3 1 UNK 0.0158
17 C11 3.0955 1.0517 0.8562 C.ar 1 UNK -0.0573
18 C12 2.5518 -0.2571 -1.1005 C.ar 1 UNK -0.0573
19 C13 -5.5705 -1.0138 0.2823 C.3 1 UNK 0.0950
20 C14 4.4183 0.6158 0.7800 C.ar 1 UNK -0.0483
21 C15 3.8747 -0.6929 -1.1765 C.ar 1 UNK -0.0483
22 C16 4.8079 -0.2565 -0.2364 C.ar 1 UNK 0.0134
23 C17 -0.3577 -2.9784 -0.5066 C.3 1 UNK 0.0817
24 H -1.7962 -0.5156 -0.6915 H 1 UNK 0.2039
25 H1 -2.1177 0.1593 1.7849 H 1 UNK 0.0859
26 H2 -1.9846 1.6598 -2.1129 H 1 UNK 0.0851
27 H3 0.2846 0.6503 2.0112 H 1 UNK 0.0476
28 H4 0.8393 2.1037 0.3184 H 1 UNK 0.0361
29 H5 -1.0663 2.6466 1.7550 H 1 UNK 0.0322
30 H6 -2.7636 2.4426 1.6353 H 1 UNK 0.0322
31 H7 0.3947 1.9740 -1.9310 H 1 UNK 0.0326
32 H8 0.0236 0.2455 -1.8328 H 1 UNK 0.0326
33 H9 -2.6946 3.2317 -0.5398 H 1 UNK 0.0322
34 H10 -1.0053 3.4831 -0.4027 H 1 UNK 0.0322
35 H11 -3.8402 0.1836 -1.4656 H 1 UNK 0.0815
36 H12 -3.9825 1.2057 -0.0480 H 1 UNK 0.0815
37 H13 -3.7810 -0.7478 1.3952 H 1 UNK 0.0342
38 H14 -3.6202 -1.7731 -0.0282 H 1 UNK 0.0342
39 H15 2.8062 1.6971 1.6077 H 1 UNK 0.0621
40 H16 1.8605 -0.5793 -1.7957 H 1 UNK 0.0621
41 H17 -5.8906 -1.8578 0.8569 H 1 UNK 0.0617
42 H18 -6.0312 -0.1283 0.6677 H 1 UNK 0.0617
43 H19 5.1088 0.9387 1.4757 H 1 UNK 0.0628
44 H20 4.1629 -1.3383 -1.9284 H 1 UNK 0.0628
45 H21 -0.7443 -3.1924 -1.4811 H 1 UNK 0.0661
46 H22 -0.9343 -3.5002 0.2284 H 1 UNK 0.0661
47 H23 0.6627 -3.2953 -0.4502 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 22 1
2 2 19 1
3 3 15 1
4 3 23 1
5 4 15 2
6 5 6 1
7 5 7 1
8 5 13 1
9 6 8 1
10 6 10 1
11 7 11 1
12 7 12 1
13 8 9 1
14 8 15 1
15 9 11 1
16 9 14 1
17 10 12 1
18 13 16 1
19 14 17 ar
20 14 18 ar
21 16 19 1
22 17 20 ar
23 18 21 ar
24 20 22 ar
25 21 22 ar
26 5 24 1
27 6 25 1
28 7 26 1
29 8 27 1
30 9 28 1
31 10 29 1
32 10 30 1
33 11 31 1
34 11 32 1
35 12 33 1
36 12 34 1
37 13 35 1
38 13 36 1
39 16 37 1
40 16 38 1
41 17 39 1
42 18 40 1
43 19 41 1
44 19 42 1
45 20 43 1
46 21 44 1
47 23 45 1
48 23 46 1
49 23 47 1
@<TRIPOS>MOLECULE
FDBD01536
24 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.3620 -1.9920 0.0052 O.3 1 UNK -0.3788
2 O1 -2.7029 0.4496 0.0062 O.2 1 UNK -0.2942
3 N 1.3507 0.5250 0.0079 N.4 1 UNK 0.2375
4 C 0.6794 -0.7221 -0.0046 C.3 1 UNK 0.0096
5 C1 -0.6764 -0.7974 0.0048 C.3 1 UNK 0.1551
6 C2 0.5955 1.6889 -0.0074 C.3 1 UNK -0.0249
7 C3 1.5167 -1.9789 -0.0145 C.3 1 UNK -0.0187
8 C4 2.8134 0.6114 0.0136 C.3 1 UNK -0.0427
9 C5 -1.4763 0.4673 0.0008 C.2 1 UNK 0.1721
10 C6 -0.7381 1.7482 -0.0120 C.3 1 UNK 0.0488
11 H -0.7298 -2.7276 0.0079 H 1 UNK 0.2106
12 H1 2.0110 -0.0463 0.5351 H 1 UNK 0.2034
13 H2 -0.3178 -0.4838 -0.3106 H 1 UNK 0.0878
14 H3 0.0725 -1.5334 0.2106 H 1 UNK 0.0730
15 H4 0.9050 2.2152 -0.8861 H 1 UNK 0.0818
16 H5 0.7959 2.0552 0.9778 H 1 UNK 0.0818
17 H6 2.4828 -1.7671 0.3938 H 1 UNK 0.0285
18 H7 1.6233 -2.3285 -1.0201 H 1 UNK 0.0285
19 H8 1.0372 -2.7316 0.5759 H 1 UNK 0.0285
20 H9 3.1269 1.3956 -0.6434 H 1 UNK 0.0778
21 H10 3.2269 -0.3182 -0.3178 H 1 UNK 0.0778
22 H11 3.1545 0.8199 1.0061 H 1 UNK 0.0778
23 H12 -1.0327 2.2796 -0.8928 H 1 UNK 0.0395
24 H13 -0.9941 2.2207 0.9133 H 1 UNK 0.0395
@<TRIPOS>BOND
1 1 5 1
2 2 9 2
3 3 4 1
4 3 6 1
5 3 8 1
6 4 5 1
7 4 7 1
8 5 9 1
9 6 10 1
10 9 10 1
11 1 11 1
12 3 12 1
13 4 13 1
14 5 14 1
15 6 15 1
16 6 16 1
17 7 17 1
18 7 18 1
19 7 19 1
20 8 20 1
21 8 21 1
22 8 22 1
23 10 23 1
24 10 24 1
@<TRIPOS>MOLECULE
FDBD01537
88 93 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 8.2393 -1.3711 3.3416 F 1 UNK -0.1690
2 F1 6.4399 -0.1555 3.5394 F 1 UNK -0.1690
3 F2 6.2947 -2.2230 2.8449 F 1 UNK -0.1690
4 F3 -1.0123 -3.5826 -1.4503 F 1 UNK -0.1659
5 F4 -2.3918 -3.7654 -3.1140 F 1 UNK -0.1659
6 F5 -1.2787 -1.9196 -2.8260 F 1 UNK -0.1659
7 O 5.8145 1.9096 1.3289 O.2 1 UNK -0.2745
8 O1 -6.1843 2.2892 -0.4230 O.2 1 UNK -0.2702
9 N -0.6748 3.1050 -0.9803 N.4 1 UNK 0.2353
10 N1 -4.2649 1.5814 0.6686 N.am 1 UNK -0.3081
11 N2 5.9456 -0.3373 0.7344 N.am 1 UNK -0.3057
12 C 4.0527 0.9537 0.0255 C.3 1 UNK 0.0977
13 C1 3.4895 2.3753 0.0046 C.3 1 UNK -0.0307
14 C2 2.1967 2.4440 -0.8018 C.3 1 UNK -0.0467
15 C3 3.0539 -0.0394 0.6166 C.ar 1 UNK -0.0204
16 C4 4.2349 0.3955 -1.3842 C.ar 1 UNK -0.0204
17 C5 -3.3560 2.4912 0.0168 C.3 1 UNK 0.0330
18 C6 1.6527 3.8736 -0.8468 C.3 1 UNK -0.0125
19 C7 0.3390 3.9405 -1.6238 C.3 1 UNK -0.0319
20 C8 -1.1827 3.7574 0.2345 C.3 1 UNK -0.0302
21 C9 -1.7656 2.8064 -1.9185 C.3 1 UNK -0.0302
22 C10 -2.2066 2.8734 0.9488 C.3 1 UNK 0.0061
23 C11 -2.8085 1.8891 -1.2775 C.3 1 UNK 0.0061
24 C12 2.7109 -1.0212 -0.3407 C.ar 1 UNK -0.0131
25 C13 3.4338 -0.7550 -1.5655 C.ar 1 UNK -0.0131
26 C14 5.3552 0.9142 0.7752 C.2 1 UNK 0.2282
27 C15 2.5048 -0.0570 1.8901 C.ar 1 UNK -0.0567
28 C16 5.0404 0.8759 -2.4058 C.ar 1 UNK -0.0567
29 C17 1.8132 -2.0293 -0.0271 C.ar 1 UNK -0.0537
30 C18 3.4345 -1.4325 -2.7745 C.ar 1 UNK -0.0537
31 C19 1.6006 -1.0729 2.2050 C.ar 1 UNK -0.0614
32 C20 5.0406 0.1927 -3.6232 C.ar 1 UNK -0.0614
33 C21 1.2580 -2.0494 1.2556 C.ar 1 UNK -0.0612
34 C22 4.2452 -0.9501 -3.8058 C.ar 1 UNK -0.0612
35 C23 7.2148 -0.6332 1.3588 C.3 1 UNK 0.1069
36 C24 -5.6223 1.5583 0.3883 C.2 1 UNK 0.2449
37 C25 -6.4280 0.5807 1.1644 C.ar 1 UNK 0.0444
38 C26 7.0396 -1.0988 2.7822 C.3 1 UNK 0.4050
39 C27 -6.1747 -0.7898 1.1070 C.ar 1 UNK -0.0058
40 C28 -7.4606 1.0660 1.9667 C.ar 1 UNK -0.0490
41 C29 -5.1085 -1.3232 0.2818 C.ar 1 UNK -0.0171
42 C30 -6.9541 -1.6748 1.8519 C.ar 1 UNK -0.0533
43 C31 -8.2399 0.1810 2.7117 C.ar 1 UNK -0.0610
44 C32 -7.9867 -1.1894 2.6543 C.ar 1 UNK -0.0611
45 C33 -4.0712 -2.0500 0.8662 C.ar 1 UNK -0.0535
46 C34 -5.1197 -1.1088 -1.0964 C.ar 1 UNK -0.0535
47 C35 -3.0449 -2.5622 0.0724 C.ar 1 UNK -0.0495
48 C36 -4.0935 -1.6209 -1.8903 C.ar 1 UNK -0.0495
49 C37 -3.0562 -2.3476 -1.3058 C.ar 1 UNK 0.0548
50 C38 -1.9589 -2.8944 -2.1549 C.3 1 UNK 0.4174
51 H -0.2450 2.2214 -0.7064 H 1 UNK 0.2033
52 H1 -3.9083 0.9533 1.3376 H 1 UNK 0.1493
53 H2 5.4783 -1.0605 0.2570 H 1 UNK 0.1490
54 H3 4.2114 3.0304 -0.4366 H 1 UNK 0.0282
55 H4 3.2775 2.6708 1.0109 H 1 UNK 0.0282
56 H5 1.4671 1.8063 -0.3480 H 1 UNK 0.0268
57 H6 2.4023 2.1262 -1.8026 H 1 UNK 0.0268
58 H7 -3.9042 3.3765 -0.2293 H 1 UNK 0.0502
59 H8 2.3725 4.5061 -1.3230 H 1 UNK 0.0317
60 H9 1.4701 4.1984 0.1562 H 1 UNK 0.0317
61 H10 -0.0039 4.9537 -1.6508 H 1 UNK 0.0814
62 H11 0.5045 3.5828 -2.6186 H 1 UNK 0.0814
63 H12 -1.6476 4.6829 -0.0344 H 1 UNK 0.0815
64 H13 -0.3602 3.9276 0.8974 H 1 UNK 0.0815
65 H14 -1.3603 2.3239 -2.7833 H 1 UNK 0.0815
66 H15 -2.2421 3.7255 -2.1889 H 1 UNK 0.0815
67 H16 -1.7214 1.9820 1.2876 H 1 UNK 0.0335
68 H17 -2.6093 3.4222 1.7744 H 1 UNK 0.0335
69 H18 -3.6162 1.7459 -1.9645 H 1 UNK 0.0335
70 H19 -2.3402 0.9556 -1.0446 H 1 UNK 0.0335
71 H20 2.7579 0.6616 2.5862 H 1 UNK 0.0621
72 H21 5.6241 1.7160 -2.2697 H 1 UNK 0.0621
73 H22 1.5607 -2.7477 -0.7236 H 1 UNK 0.0624
74 H23 2.8507 -2.2726 -2.9100 H 1 UNK 0.0624
75 H24 1.1790 -1.1067 3.1464 H 1 UNK 0.0618
76 H25 5.6322 0.5314 -4.3980 H 1 UNK 0.0618
77 H26 0.5873 -2.7919 1.5084 H 1 UNK 0.0618
78 H27 4.2594 -1.4404 -4.7138 H 1 UNK 0.0618
79 H28 7.8180 0.2506 1.3546 H 1 UNK 0.0550
80 H29 7.6840 -1.4196 0.8054 H 1 UNK 0.0550
81 H30 -7.6480 2.0799 2.0091 H 1 UNK 0.0625
82 H31 -6.7668 -2.6888 1.8094 H 1 UNK 0.0624
83 H32 -9.0038 0.5402 3.3054 H 1 UNK 0.0618
84 H33 -8.5633 -1.8442 3.2055 H 1 UNK 0.0618
85 H34 -4.0631 -2.2088 1.8859 H 1 UNK 0.0624
86 H35 -5.8873 -0.5713 -1.5287 H 1 UNK 0.0624
87 H36 -2.2774 -3.0998 0.5047 H 1 UNK 0.0623
88 H37 -4.1017 -1.4622 -2.9100 H 1 UNK 0.0623
@<TRIPOS>BOND
1 1 38 1
2 2 38 1
3 3 38 1
4 4 50 1
5 5 50 1
6 6 50 1
7 7 26 2
8 8 36 2
9 9 19 1
10 9 20 1
11 9 21 1
12 10 17 1
13 10 36 am
14 11 26 am
15 11 35 1
16 12 13 1
17 12 15 1
18 12 16 1
19 12 26 1
20 13 14 1
21 14 18 1
22 15 24 ar
23 15 27 ar
24 16 25 ar
25 16 28 ar
26 17 22 1
27 17 23 1
28 18 19 1
29 20 22 1
30 21 23 1
31 24 25 1
32 24 29 ar
33 25 30 ar
34 27 31 ar
35 28 32 ar
36 29 33 ar
37 30 34 ar
38 31 33 ar
39 32 34 ar
40 35 38 1
41 36 37 1
42 37 39 ar
43 37 40 ar
44 39 41 1
45 39 42 ar
46 40 43 ar
47 41 45 ar
48 41 46 ar
49 42 44 ar
50 43 44 ar
51 45 47 ar
52 46 48 ar
53 47 49 ar
54 48 49 ar
55 49 50 1
56 9 51 1
57 10 52 1
58 11 53 1
59 13 54 1
60 13 55 1
61 14 56 1
62 14 57 1
63 17 58 1
64 18 59 1
65 18 60 1
66 19 61 1
67 19 62 1
68 20 63 1
69 20 64 1
70 21 65 1
71 21 66 1
72 22 67 1
73 22 68 1
74 23 69 1
75 23 70 1
76 27 71 1
77 28 72 1
78 29 73 1
79 30 74 1
80 31 75 1
81 32 76 1
82 33 77 1
83 34 78 1
84 35 79 1
85 35 80 1
86 40 81 1
87 42 82 1
88 43 83 1
89 44 84 1
90 45 85 1
91 46 86 1
92 47 87 1
93 48 88 1
@<TRIPOS>MOLECULE
FDBD01538
41 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -3.0987 2.2835 -1.9852 Cl 1 UNK -0.0827
2 Cl1 5.6627 2.0850 0.4110 Cl 1 UNK -0.0829
3 S -6.4607 -1.4577 -0.0131 S.O2 1 UNK -0.0058
4 O -6.9704 -1.3589 -1.3733 O.2 1 UNK -0.1696
5 O1 -6.3132 -2.7657 0.6104 O.2 1 UNK -0.1696
6 O2 -1.1470 2.5881 0.4312 O.2 1 UNK -0.2698
7 N -0.0377 0.5396 0.1131 N.am 1 UNK -0.2814
8 N1 5.0335 -1.0014 -1.3320 N.ar 1 UNK -0.2549
9 C -4.9266 -0.6258 0.0482 C.ar 1 UNK 0.0893
10 C1 -2.4733 0.6985 0.1450 C.ar 1 UNK 0.0554
11 C2 -4.6403 0.3802 -0.8747 C.ar 1 UNK -0.0178
12 C3 -3.9864 -0.9697 1.0195 C.ar 1 UNK -0.0361
13 C4 1.3111 0.8900 0.1819 C.ar 1 UNK 0.0344
14 C5 -3.4136 1.0424 -0.8262 C.ar 1 UNK 0.0549
15 C6 -2.7598 -0.3076 1.0678 C.ar 1 UNK -0.0464
16 C7 3.6431 0.2635 0.1017 C.ar 1 UNK 0.0204
17 C8 -1.1541 1.3773 0.2369 C.2 1 UNK 0.2497
18 C9 2.2949 -0.0877 0.0336 C.ar 1 UNK -0.0299
19 C10 -7.5252 -0.4986 1.0406 C.3 1 UNK 0.0596
20 C11 1.6755 2.2189 0.3984 C.ar 1 UNK -0.0391
21 C12 4.0074 1.5925 0.3182 C.ar 1 UNK 0.0502
22 C13 4.6336 -0.7842 -0.0591 C.ar 1 UNK 0.0724
23 C14 3.0236 2.5702 0.4666 C.ar 1 UNK -0.0410
24 C15 5.1104 -1.4886 1.0348 C.ar 1 UNK -0.0356
25 C16 6.0591 -2.4794 0.8074 C.ar 1 UNK -0.0583
26 C17 5.9565 -1.9723 -1.5141 C.ar 1 UNK 0.0283
27 C18 6.4955 -2.7320 -0.4885 C.ar 1 UNK -0.0436
28 H -0.2286 -0.4138 -0.0415 H 1 UNK 0.1551
29 H1 -5.3360 0.6345 -1.5933 H 1 UNK 0.0651
30 H2 -4.1984 -1.7139 1.7023 H 1 UNK 0.0637
31 H3 -2.0641 -0.5620 1.7863 H 1 UNK 0.0626
32 H4 2.0253 -1.0709 -0.1265 H 1 UNK 0.0643
33 H5 -8.4989 -0.9417 1.0623 H 1 UNK 0.0468
34 H6 -7.5960 0.4998 0.6623 H 1 UNK 0.0468
35 H7 -7.1211 -0.4769 2.0311 H 1 UNK 0.0468
36 H8 0.9476 2.9422 0.5081 H 1 UNK 0.0636
37 H9 3.2932 3.5534 0.6268 H 1 UNK 0.0633
38 H10 4.7721 -1.2843 1.9881 H 1 UNK 0.0639
39 H11 6.4378 -3.0251 1.5972 H 1 UNK 0.0619
40 H12 6.2795 -2.1591 -2.4763 H 1 UNK 0.0830
41 H13 7.1988 -3.4625 -0.6803 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 14 1
2 2 21 1
3 3 4 2
4 3 5 2
5 3 9 1
6 3 19 1
7 6 17 2
8 7 13 1
9 7 17 am
10 8 22 ar
11 8 26 ar
12 9 11 ar
13 9 12 ar
14 10 14 ar
15 10 15 ar
16 10 17 1
17 11 14 ar
18 12 15 ar
19 13 18 ar
20 13 20 ar
21 16 18 ar
22 16 21 ar
23 16 22 1
24 20 23 ar
25 21 23 ar
26 22 24 ar
27 24 25 ar
28 25 27 ar
29 26 27 ar
30 7 28 1
31 11 29 1
32 12 30 1
33 15 31 1
34 18 32 1
35 19 33 1
36 19 34 1
37 19 35 1
38 20 36 1
39 23 37 1
40 24 38 1
41 25 39 1
42 26 40 1
43 27 41 1
@<TRIPOS>MOLECULE
FDBD01539
78 81 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 6.5664 2.6004 0.0345 S.3 1 UNK -0.0791
2 O -2.5513 1.0280 -3.1630 O.3 1 UNK -0.3915
3 O1 -5.5305 3.4214 2.3240 O.3 1 UNK -0.3918
4 O2 5.7440 -2.0313 -0.4278 O.2 1 UNK -0.2758
5 O3 7.2281 3.4359 -1.2002 O.3 1 UNK -0.7245
6 O4 6.9994 3.1947 1.2857 O.2 1 UNK -0.1853
7 O5 5.1615 2.3768 -0.2540 O.2 1 UNK -0.1853
8 N 5.7977 -0.2329 1.0427 N.am 1 UNK -0.3138
9 C -1.2344 -0.3451 -0.8110 C.3 1 UNK -0.0299
10 C1 -0.8402 -1.6704 -0.1180 C.3 1 UNK -0.0258
11 C2 -2.7446 -0.2463 -1.1059 C.3 1 UNK -0.0083
12 C3 -3.5165 -0.3560 0.2539 C.3 1 UNK -0.0299
13 C4 -5.0747 -0.2170 0.0723 C.3 1 UNK -0.0258
14 C5 0.6897 -1.4560 -0.0117 C.3 1 UNK -0.0328
15 C6 -5.3927 1.1159 -0.6803 C.3 1 UNK -0.0307
16 C7 -1.5644 -1.7351 1.2320 C.3 1 UNK -0.0468
17 C8 -3.0871 -1.6070 1.0661 C.3 1 UNK -0.0489
18 C9 -3.1126 1.0518 -1.8509 C.3 1 UNK 0.0589
19 C10 -0.2224 -0.2331 -1.9498 C.3 1 UNK -0.0491
20 C11 1.0690 -0.8464 -1.3788 C.3 1 UNK -0.0492
21 C12 -4.6236 1.2279 -2.0018 C.3 1 UNK -0.0232
22 C13 -5.8368 -0.2040 1.4300 C.3 1 UNK -0.0448
23 C14 -1.1696 -2.9374 -0.9470 C.3 1 UNK -0.0590
24 C15 1.5268 -2.6760 0.3452 C.3 1 UNK -0.0401
25 C16 -5.1480 2.3670 0.1888 C.3 1 UNK -0.0234
26 C17 -5.6472 -1.4127 -0.7321 C.3 1 UNK -0.0590
27 C18 -5.5605 1.0286 2.2819 C.3 1 UNK -0.0263
28 C19 -5.8922 2.3042 1.5192 C.3 1 UNK 0.0555
29 C20 3.0118 -2.5136 -0.0382 C.3 1 UNK -0.0419
30 C21 1.4187 -2.9650 1.8469 C.3 1 UNK -0.0621
31 C22 3.7074 -1.3710 0.7025 C.3 1 UNK 0.0242
32 C23 5.1849 -1.2745 0.3612 C.2 1 UNK 0.2131
33 C24 7.1990 0.0889 0.8984 C.3 1 UNK 0.0300
34 C25 7.4447 1.0891 -0.2149 C.3 1 UNK 0.0702
35 H -1.5897 0.9170 -3.1013 H 1 UNK 0.2098
36 H1 -5.7367 4.2419 1.8496 H 1 UNK 0.2098
37 H2 5.2518 0.3130 1.6537 H 1 UNK 0.1487
38 H3 -1.1582 0.5378 -0.2113 H 1 UNK 0.0310
39 H4 -3.0255 -1.0476 -1.7570 H 1 UNK 0.0331
40 H5 -3.2305 0.4849 0.8505 H 1 UNK 0.0310
41 H6 0.9127 -0.8239 0.8224 H 1 UNK 0.0309
42 H7 -6.4389 1.0779 -0.9016 H 1 UNK 0.0308
43 H8 -1.2146 -0.9362 1.8520 H 1 UNK 0.0271
44 H9 -1.3559 -2.6853 1.6776 H 1 UNK 0.0271
45 H10 -3.4477 -2.4790 0.5615 H 1 UNK 0.0268
46 H11 -3.5038 -1.5050 2.0463 H 1 UNK 0.0268
47 H12 -2.7246 1.8615 -1.2689 H 1 UNK 0.0596
48 H13 -0.0679 0.7908 -2.2193 H 1 UNK 0.0268
49 H14 -0.5518 -0.7314 -2.8376 H 1 UNK 0.0268
50 H15 1.4395 -1.6070 -2.0339 H 1 UNK 0.0268
51 H16 1.8382 -0.1096 -1.2768 H 1 UNK 0.0268
52 H17 -4.8108 2.1946 -2.4206 H 1 UNK 0.0293
53 H18 -4.9691 0.4356 -2.6325 H 1 UNK 0.0293
54 H19 -5.5471 -1.0703 1.9872 H 1 UNK 0.0271
55 H20 -6.8816 -0.1940 1.1994 H 1 UNK 0.0271
56 H21 -0.6630 -2.8894 -1.8882 H 1 UNK 0.0235
57 H22 -2.2254 -2.9908 -1.1125 H 1 UNK 0.0235
58 H23 -0.8479 -3.8068 -0.4127 H 1 UNK 0.0235
59 H24 1.1362 -3.4955 -0.2212 H 1 UNK 0.0301
60 H25 -5.4792 3.2301 -0.3500 H 1 UNK 0.0293
61 H26 -4.1007 2.4168 0.4023 H 1 UNK 0.0293
62 H27 -5.1570 -1.4713 -1.6814 H 1 UNK 0.0235
63 H28 -6.6974 -1.2722 -0.8811 H 1 UNK 0.0235
64 H29 -5.4822 -2.3197 -0.1889 H 1 UNK 0.0235
65 H30 -4.5254 1.0419 2.5528 H 1 UNK 0.0290
66 H31 -6.1760 0.9840 3.1560 H 1 UNK 0.0290
67 H32 -6.9409 2.3170 1.3070 H 1 UNK 0.0593
68 H33 3.0721 -2.3231 -1.0894 H 1 UNK 0.0272
69 H34 3.5106 -3.4193 0.2372 H 1 UNK 0.0272
70 H35 1.8128 -2.1373 2.3987 H 1 UNK 0.0233
71 H36 1.9761 -3.8477 2.0813 H 1 UNK 0.0233
72 H37 0.3917 -3.1117 2.1089 H 1 UNK 0.0233
73 H38 3.6078 -1.5330 1.7555 H 1 UNK 0.0358
74 H39 3.2423 -0.4557 0.4011 H 1 UNK 0.0358
75 H40 7.7382 -0.8092 0.6802 H 1 UNK 0.0477
76 H41 7.5313 0.5292 1.8152 H 1 UNK 0.0477
77 H42 8.4921 1.3034 -0.2597 H 1 UNK 0.0505
78 H43 7.0948 0.6545 -1.1279 H 1 UNK 0.0505
@<TRIPOS>BOND
1 1 5 1
2 1 6 2
3 1 7 2
4 1 34 1
5 2 18 1
6 3 28 1
7 4 32 2
8 8 32 am
9 8 33 1
10 9 10 1
11 9 11 1
12 9 19 1
13 10 14 1
14 10 16 1
15 10 23 1
16 11 12 1
17 11 18 1
18 12 13 1
19 12 17 1
20 13 15 1
21 13 22 1
22 13 26 1
23 14 20 1
24 14 24 1
25 15 21 1
26 15 25 1
27 16 17 1
28 18 21 1
29 19 20 1
30 22 27 1
31 24 29 1
32 24 30 1
33 25 28 1
34 27 28 1
35 29 31 1
36 31 32 1
37 33 34 1
38 2 35 1
39 3 36 1
40 8 37 1
41 9 38 1
42 11 39 1
43 12 40 1
44 14 41 1
45 15 42 1
46 16 43 1
47 16 44 1
48 17 45 1
49 17 46 1
50 18 47 1
51 19 48 1
52 19 49 1
53 20 50 1
54 20 51 1
55 21 52 1
56 21 53 1
57 22 54 1
58 22 55 1
59 23 56 1
60 23 57 1
61 23 58 1
62 24 59 1
63 25 60 1
64 25 61 1
65 26 62 1
66 26 63 1
67 26 64 1
68 27 65 1
69 27 66 1
70 28 67 1
71 29 68 1
72 29 69 1
73 30 70 1
74 30 71 1
75 30 72 1
76 31 73 1
77 31 74 1
78 33 75 1
79 33 76 1
80 34 77 1
81 34 78 1
@<TRIPOS>MOLECULE
FDBD01540
34 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.3384 2.0864 1.9694 O.2 1 UNK -0.2757
2 O1 4.0921 2.2253 -0.4931 O.co2 1 UNK -0.5479
3 O2 2.3663 2.2228 -1.9669 O.co2 1 UNK -0.5479
4 O3 -4.7025 0.5399 1.0551 O.co2 1 UNK -0.5479
5 O4 2.8120 -3.3365 -0.4792 O.co2 1 UNK -0.5498
6 O5 -4.4227 0.3673 -1.1896 O.co2 1 UNK -0.5479
7 O6 3.1950 -2.5268 1.6054 O.co2 1 UNK -0.5498
8 O7 -2.3002 -2.5078 0.5526 O.2 1 UNK -0.2761
9 N 0.5889 1.5035 -0.0823 N.am 1 UNK -0.3073
10 N1 -1.9031 -0.5712 -0.6774 N.am 1 UNK -0.3071
11 C 1.9749 1.5011 0.3261 C.3 1 UNK 0.0629
12 C1 2.4310 0.1400 0.8654 C.3 1 UNK -0.0241
13 C2 -1.8098 1.7474 0.1041 C.3 1 UNK 0.0476
14 C3 -2.4606 0.3757 0.2568 C.3 1 UNK 0.0708
15 C4 -0.4535 1.7978 0.7802 C.2 1 UNK 0.2156
16 C5 2.3779 -1.0254 -0.1308 C.3 1 UNK -0.0112
17 C6 2.7980 2.0027 -0.8426 C.2 1 UNK 0.0620
18 C7 -3.9413 0.4401 -0.0661 C.2 1 UNK 0.0624
19 C8 2.8260 -2.3479 0.4530 C.2 1 UNK 0.0418
20 C9 -1.8712 -1.9375 -0.4470 C.2 1 UNK 0.2104
21 C10 -1.2587 -2.6969 -1.5931 C.3 1 UNK 0.0122
22 H 0.3756 1.2855 -1.0184 H 1 UNK 0.1493
23 H1 -1.5265 -0.2301 -1.5206 H 1 UNK 0.1493
24 H2 2.1153 2.1586 1.1585 H 1 UNK 0.0560
25 H3 1.8053 -0.1100 1.6966 H 1 UNK 0.0290
26 H4 3.4639 0.2591 1.1180 H 1 UNK 0.0290
27 H5 -2.4462 2.4853 0.5462 H 1 UNK 0.0380
28 H6 -1.6718 1.9390 -0.9395 H 1 UNK 0.0380
29 H7 -2.2887 0.0755 1.2693 H 1 UNK 0.0565
30 H8 3.0124 -0.7901 -0.9596 H 1 UNK 0.0325
31 H9 1.3543 -1.1426 -0.4195 H 1 UNK 0.0325
32 H10 -1.2572 -3.7429 -1.3676 H 1 UNK 0.0322
33 H11 -0.2535 -2.3634 -1.7453 H 1 UNK 0.0322
34 H12 -1.8300 -2.5243 -2.4812 H 1 UNK 0.0322
@<TRIPOS>BOND
1 1 15 2
2 2 17 ar
3 3 17 ar
4 4 18 ar
5 5 19 ar
6 6 18 ar
7 7 19 ar
8 8 20 2
9 9 11 1
10 9 15 am
11 10 14 1
12 10 20 am
13 11 12 1
14 11 17 1
15 12 16 1
16 13 14 1
17 13 15 1
18 14 18 1
19 16 19 1
20 20 21 1
21 9 22 1
22 10 23 1
23 11 24 1
24 12 25 1
25 12 26 1
26 13 27 1
27 13 28 1
28 14 29 1
29 16 30 1
30 16 31 1
31 21 32 1
32 21 33 1
33 21 34 1
@<TRIPOS>MOLECULE
FDBD01541
31 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.3716 -0.9039 -0.2836 O.3 1 UNK -0.4558
2 O1 -1.6132 3.0213 0.1787 O.co2 1 UNK -0.5497
3 O2 -1.9869 1.2054 -1.1367 O.co2 1 UNK -0.5497
4 O3 -1.6468 -2.1498 1.1855 O.2 1 UNK -0.2512
5 N 2.3652 0.0287 -0.1171 N.4 1 UNK 0.2395
6 C 1.1845 0.8766 0.1895 C.3 1 UNK 0.0075
7 C1 0.0537 0.0070 0.7310 C.3 1 UNK 0.1474
8 C2 2.0056 -1.0527 -1.1447 C.3 1 UNK -0.0417
9 C3 3.5074 0.8756 -0.6937 C.3 1 UNK -0.0417
10 C4 2.8785 -0.6677 1.1501 C.3 1 UNK -0.0417
11 C5 -1.1484 0.8729 1.1062 C.3 1 UNK 0.0291
12 C6 -1.6224 1.6883 -0.0726 C.2 1 UNK 0.0454
13 C7 -1.3995 -1.7323 0.0623 C.2 1 UNK 0.3044
14 C8 -2.2062 -2.0695 -1.1549 C.3 1 UNK 0.0332
15 H 0.8586 1.3687 -0.7030 H 1 UNK 0.0852
16 H1 1.4535 1.6063 0.9244 H 1 UNK 0.0852
17 H2 0.4141 -0.5167 1.5917 H 1 UNK 0.0792
18 H3 1.6444 -0.5891 -2.0388 H 1 UNK 0.0778
19 H4 1.2463 -1.6896 -0.7414 H 1 UNK 0.0778
20 H5 2.8754 -1.6335 -1.3705 H 1 UNK 0.0778
21 H6 3.1712 1.3716 -1.5802 H 1 UNK 0.0778
22 H7 4.3361 0.2420 -0.9320 H 1 UNK 0.0778
23 H8 3.8114 1.6038 0.0289 H 1 UNK 0.0778
24 H9 2.0967 -1.2653 1.5702 H 1 UNK 0.0778
25 H10 3.1861 0.0692 1.8623 H 1 UNK 0.0778
26 H11 3.7107 -1.2926 0.9014 H 1 UNK 0.0778
27 H12 -0.8680 1.5350 1.8986 H 1 UNK 0.0363
28 H13 -1.9456 0.2301 1.4163 H 1 UNK 0.0363
29 H14 -1.7850 -1.5808 -2.0085 H 1 UNK 0.0342
30 H15 -3.2148 -1.7400 -1.0169 H 1 UNK 0.0342
31 H16 -2.1947 -3.1284 -1.3083 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 7 1
2 1 13 1
3 2 12 ar
4 3 12 ar
5 4 13 2
6 5 6 1
7 5 8 1
8 5 9 1
9 5 10 1
10 6 7 1
11 7 11 1
12 11 12 1
13 13 14 1
14 6 15 1
15 6 16 1
16 7 17 1
17 8 18 1
18 8 19 1
19 8 20 1
20 9 21 1
21 9 22 1
22 9 23 1
23 10 24 1
24 10 25 1
25 10 26 1
26 11 27 1
27 11 28 1
28 14 29 1
29 14 30 1
30 14 31 1
@<TRIPOS>MOLECULE
FDBD01542
18 18 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.9182 0.7955 0.2742 O.3 1 UNK -0.3863
2 O1 -2.3543 1.2577 -0.1807 O.co2 1 UNK -0.5442
3 O2 -2.2256 -0.8073 0.7760 O.co2 1 UNK -0.5442
4 N 0.1114 -1.3375 -0.3390 N.4 1 UNK 0.2352
5 C 0.5535 1.0099 -0.1840 C.3 1 UNK 0.0267
6 C1 -0.4553 -0.0282 -0.6643 C.3 1 UNK 0.0204
7 C2 1.6551 0.1931 0.4766 C.3 1 UNK 0.1003
8 C3 1.5529 -1.1490 -0.2204 C.3 1 UNK -0.0062
9 C4 -1.7559 0.0658 0.0616 C.2 1 UNK 0.0895
10 H 2.9464 1.6495 0.7333 H 1 UNK 0.2100
11 H1 -0.0964 -2.0054 -1.0814 H 1 UNK 0.2021
12 H2 -0.2842 -1.7052 0.5263 H 1 UNK 0.2021
13 H3 0.1031 1.6773 0.5207 H 1 UNK 0.0351
14 H4 0.9219 1.6194 -0.9826 H 1 UNK 0.0351
15 H5 -0.6360 0.1258 -1.7076 H 1 UNK 0.0916
16 H6 1.5504 0.1140 1.5385 H 1 UNK 0.0649
17 H7 2.0192 -1.1207 -1.1831 H 1 UNK 0.0839
18 H8 2.0435 -1.9405 0.3066 H 1 UNK 0.0839
@<TRIPOS>BOND
1 1 7 1
2 2 9 ar
3 3 9 ar
4 4 6 1
5 4 8 1
6 5 6 1
7 5 7 1
8 6 9 1
9 7 8 1
10 1 10 1
11 4 11 1
12 4 12 1
13 5 13 1
14 5 14 1
15 6 15 1
16 7 16 1
17 8 17 1
18 8 18 1
@<TRIPOS>MOLECULE
FDBD01543
54 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -2.0596 4.5034 0.1857 F 1 UNK -0.2055
2 O -2.5758 -3.2836 0.5996 O.3 1 UNK -0.3877
3 O1 -5.4477 -0.3948 1.8260 O.3 1 UNK -0.3913
4 O2 -4.1769 0.1814 -2.1273 O.co2 1 UNK -0.5497
5 O3 -5.5326 1.2331 -0.6394 O.co2 1 UNK -0.5497
6 N 3.6452 -1.5855 -0.3038 N.ar 1 UNK -0.2507
7 C 1.9464 -3.2384 -0.7394 C.3 1 UNK 0.0020
8 C1 1.5355 -4.1112 0.4003 C.3 1 UNK -0.0442
9 C2 2.8569 -4.3280 -0.2769 C.3 1 UNK -0.0442
10 C3 2.3220 -1.8151 -0.4658 C.ar 1 UNK 0.0527
11 C4 1.3641 -0.8334 -0.3897 C.ar 1 UNK 0.0046
12 C5 1.7685 0.4617 -0.1339 C.ar 1 UNK 0.0001
13 C6 4.0468 -0.3248 -0.0541 C.ar 1 UNK 0.0719
14 C7 3.1303 0.7435 0.0402 C.ar 1 UNK 0.0087
15 C8 -0.0565 -1.1748 -0.5774 C.2 1 UNK -0.0538
16 C9 0.7672 1.5191 -0.0503 C.ar 1 UNK -0.0165
17 C10 -0.8889 -1.5624 0.4030 C.2 1 UNK -0.0552
18 C11 -2.3470 -1.9242 0.2429 C.3 1 UNK 0.0760
19 C12 5.3994 -0.0442 0.1190 C.ar 1 UNK -0.0357
20 C13 3.5844 2.0472 0.3019 C.ar 1 UNK -0.0520
21 C14 -3.2246 -1.0012 1.1065 C.3 1 UNK 0.0032
22 C15 -4.7289 -1.2852 0.9761 C.3 1 UNK 0.0629
23 C16 5.8512 1.2518 0.3791 C.ar 1 UNK -0.0597
24 C17 4.9430 2.2992 0.4708 C.ar 1 UNK -0.0611
25 C18 0.4072 2.2148 -1.1974 C.ar 1 UNK -0.0513
26 C19 0.1858 1.8174 1.1754 C.ar 1 UNK -0.0513
27 C20 -5.2427 -1.1606 -0.4600 C.3 1 UNK 0.0130
28 C21 -0.5504 3.2259 -1.1173 C.ar 1 UNK -0.0259
29 C22 -0.7719 2.8285 1.2554 C.ar 1 UNK -0.0259
30 C23 -1.1399 3.5327 0.1091 C.ar 1 UNK 0.1234
31 C24 -5.0104 0.2077 -1.0580 C.2 1 UNK 0.0442
32 H -2.0199 -3.8596 0.0518 H 1 UNK 0.2102
33 H1 -5.1179 -0.4781 2.7344 H 1 UNK 0.2098
34 H2 1.5091 -2.9668 -1.6774 H 1 UNK 0.0364
35 H3 0.7456 -4.8217 0.2729 H 1 UNK 0.0272
36 H4 1.2198 -3.9419 1.4085 H 1 UNK 0.0272
37 H5 3.7659 -4.0859 0.2329 H 1 UNK 0.0272
38 H6 3.3413 -5.1599 -0.7441 H 1 UNK 0.0272
39 H7 -0.4408 -1.1115 -1.5331 H 1 UNK 0.0622
40 H8 -0.4953 -1.6183 1.3554 H 1 UNK 0.0598
41 H9 -2.6095 -1.7948 -0.7863 H 1 UNK 0.0638
42 H10 6.0852 -0.8126 0.0535 H 1 UNK 0.0639
43 H11 2.9067 2.8225 0.3693 H 1 UNK 0.0624
44 H12 -3.0444 0.0112 0.8106 H 1 UNK 0.0318
45 H13 -2.9586 -1.1799 2.1274 H 1 UNK 0.0318
46 H14 -4.8876 -2.3018 1.2697 H 1 UNK 0.0598
47 H15 6.8599 1.4313 0.5032 H 1 UNK 0.0618
48 H16 5.2734 3.2578 0.6629 H 1 UNK 0.0618
49 H17 0.8454 1.9851 -2.1031 H 1 UNK 0.0624
50 H18 0.4606 1.2943 2.0215 H 1 UNK 0.0624
51 H19 -6.2941 -1.3594 -0.4636 H 1 UNK 0.0350
52 H20 -4.6989 -1.8644 -1.0548 H 1 UNK 0.0350
53 H21 -0.8227 3.7470 -1.9654 H 1 UNK 0.0646
54 H22 -1.2081 3.0555 2.1627 H 1 UNK 0.0646
@<TRIPOS>BOND
1 1 30 1
2 2 18 1
3 3 22 1
4 4 31 ar
5 5 31 ar
6 6 10 ar
7 6 13 ar
8 7 8 1
9 7 9 1
10 7 10 1
11 8 9 1
12 10 11 ar
13 11 12 ar
14 11 15 1
15 12 14 ar
16 12 16 1
17 13 14 ar
18 13 19 ar
19 14 20 ar
20 15 17 2
21 16 25 ar
22 16 26 ar
23 17 18 1
24 18 21 1
25 19 23 ar
26 20 24 ar
27 21 22 1
28 22 27 1
29 23 24 ar
30 25 28 ar
31 26 29 ar
32 27 31 1
33 28 30 ar
34 29 30 ar
35 2 32 1
36 3 33 1
37 7 34 1
38 8 35 1
39 8 36 1
40 9 37 1
41 9 38 1
42 15 39 1
43 17 40 1
44 18 41 1
45 19 42 1
46 20 43 1
47 21 44 1
48 21 45 1
49 22 46 1
50 23 47 1
51 24 48 1
52 25 49 1
53 26 50 1
54 27 51 1
55 27 52 1
56 28 53 1
57 29 54 1
@<TRIPOS>MOLECULE
FDBD01544
46 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 0.6257 -0.0275 0.1293 N.pl3 1 UNK -0.2989
2 N1 -1.5601 0.9002 -0.0500 N.ar 1 UNK -0.1992
3 N2 -3.6961 1.8542 -0.2307 N.pl3 1 UNK -0.2836
4 N3 -1.8352 3.2821 -0.2915 N.ar 1 UNK -0.2225
5 N4 9.6049 -1.2663 -0.2526 N.1 1 UNK -0.1915
6 N5 -7.6913 -3.6249 0.1388 N.1 1 UNK -0.1909
7 C 2.0224 -0.1552 0.1995 C.ar 1 UNK 0.0383
8 C1 2.7755 -0.3361 -0.9667 C.ar 1 UNK -0.0285
9 C2 2.6764 -0.1041 1.4360 C.ar 1 UNK -0.0285
10 C3 4.8068 -0.4118 0.3390 C.ar 1 UNK -0.0238
11 C4 4.1627 -0.4639 -0.8972 C.ar 1 UNK -0.0499
12 C5 4.0636 -0.2320 1.5055 C.ar 1 UNK -0.0499
13 C6 2.1136 -0.3963 -2.3051 C.3 1 UNK -0.0379
14 C7 1.9059 0.0872 2.7022 C.3 1 UNK -0.0379
15 C8 -0.2257 1.0955 -0.0140 C.ar 1 UNK 0.1280
16 C9 6.2536 -0.5445 0.4122 C.2 1 UNK -0.0444
17 C10 0.3706 2.3363 -0.1097 C.ar 1 UNK -0.0033
18 C11 -2.2982 2.0200 -0.1887 C.ar 1 UNK 0.2212
19 C12 -4.5258 0.7162 -0.1542 C.ar 1 UNK 0.0336
20 C13 -0.4922 3.4042 -0.2481 C.ar 1 UNK 0.0344
21 C14 -5.8056 0.8213 0.3906 C.ar 1 UNK -0.0393
22 C15 -4.0661 -0.5147 -0.6223 C.ar 1 UNK -0.0393
23 C16 7.0451 -1.0876 -0.5398 C.2 1 UNK 0.0159
24 C17 -6.6256 -0.3043 0.4671 C.ar 1 UNK -0.0426
25 C18 -4.8862 -1.6404 -0.5457 C.ar 1 UNK -0.0426
26 C19 -6.1660 -1.5353 -0.0010 C.ar 1 UNK 0.0519
27 C20 8.4543 -1.1848 -0.3791 C.1 1 UNK 0.0914
28 C21 -7.0072 -2.6877 0.0761 C.1 1 UNK 0.0992
29 H 0.1452 -0.8845 0.1918 H 1 UNK 0.1536
30 H1 -4.1916 2.6987 -0.3337 H 1 UNK 0.1550
31 H2 4.7125 -0.5970 -1.7603 H 1 UNK 0.0627
32 H3 4.5401 -0.1936 2.4201 H 1 UNK 0.0627
33 H4 1.0564 -0.2829 -2.1856 H 1 UNK 0.0278
34 H5 2.3214 -1.3405 -2.7636 H 1 UNK 0.0278
35 H6 2.4890 0.3913 -2.9244 H 1 UNK 0.0278
36 H7 0.8631 0.1674 2.4765 H 1 UNK 0.0278
37 H8 2.2353 0.9815 3.1885 H 1 UNK 0.0278
38 H9 2.0677 -0.7503 3.3481 H 1 UNK 0.0278
39 H10 6.7162 -0.1934 1.2653 H 1 UNK 0.0630
40 H11 1.3950 2.4576 -0.0797 H 1 UNK 0.0667
41 H12 -0.0871 4.3504 -0.3227 H 1 UNK 0.0832
42 H13 -6.1457 1.7320 0.7371 H 1 UNK 0.0636
43 H14 -3.1192 -0.5925 -1.0253 H 1 UNK 0.0636
44 H15 6.6140 -1.4417 -1.4080 H 1 UNK 0.0733
45 H16 -7.5725 -0.2264 0.8701 H 1 UNK 0.0631
46 H17 -4.5461 -2.5511 -0.8921 H 1 UNK 0.0631
@<TRIPOS>BOND
1 1 7 1
2 1 15 1
3 2 15 ar
4 2 18 ar
5 3 18 1
6 3 19 1
7 4 18 ar
8 4 20 ar
9 5 27 3
10 6 28 3
11 7 8 ar
12 7 9 ar
13 8 11 ar
14 8 13 1
15 9 12 ar
16 9 14 1
17 10 11 ar
18 10 12 ar
19 10 16 1
20 15 17 ar
21 16 23 2
22 17 20 ar
23 19 21 ar
24 19 22 ar
25 21 24 ar
26 22 25 ar
27 23 27 1
28 24 26 ar
29 25 26 ar
30 26 28 1
31 1 29 1
32 3 30 1
33 11 31 1
34 12 32 1
35 13 33 1
36 13 34 1
37 13 35 1
38 14 36 1
39 14 37 1
40 14 38 1
41 16 39 1
42 17 40 1
43 20 41 1
44 21 42 1
45 22 43 1
46 23 44 1
47 24 45 1
48 25 46 1
@<TRIPOS>MOLECULE
FDBD01545
54 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -2.3827 0.9514 2.6113 Cl 1 UNK -0.0801
2 Cl1 -3.7086 1.7695 -2.6109 Cl 1 UNK -0.0831
3 F -0.7524 3.3547 2.1900 F 1 UNK -0.2039
4 O -3.3546 -0.7214 -0.8802 O.3 1 UNK -0.4810
5 N 3.1450 -0.8210 -0.1106 N.4 1 UNK -0.1117
6 N1 6.8931 1.2551 -0.2046 N.4 1 UNK 0.2273
7 N2 3.5334 -2.1014 -0.2132 N.4 1 UNK -0.1696
8 N3 -1.9139 -3.7158 0.6449 N.3 1 UNK -0.2364
9 N4 -4.1774 -3.1226 0.2446 N.3 1 UNK -0.3402
10 C 4.1533 0.2441 -0.1041 C.3 1 UNK 0.1933
11 C1 4.9524 0.3128 -1.4150 C.3 1 UNK 0.0522
12 C2 5.1027 0.1550 1.1009 C.3 1 UNK 0.0522
13 C3 6.0043 1.4202 -1.3555 C.3 1 UNK -0.0274
14 C4 6.1485 1.2689 1.0553 C.3 1 UNK -0.0274
15 C5 1.7967 -0.6541 -0.0195 C.3 1 UNK 0.2055
16 C6 1.2612 -1.9181 -0.0664 C.3 1 UNK 0.0704
17 C7 2.3767 -2.7687 -0.1856 C.3 1 UNK 0.0738
18 C8 -0.1389 -2.2016 0.0006 C.3 1 UNK 0.0111
19 C9 -1.0806 -1.2986 -0.4853 C.3 1 UNK -0.0071
20 C10 -0.6061 -3.3860 0.5514 C.3 1 UNK 0.0379
21 C11 -2.4352 -1.6021 -0.4068 C.3 1 UNK 0.1613
22 C12 -3.8537 0.2550 0.0347 C.3 1 UNK 0.1253
23 C13 -2.7967 -2.8128 0.1621 C.3 1 UNK 0.1583
24 C14 -2.9624 1.4736 -0.0018 C.3 1 UNK 0.0318
25 C15 -5.2981 0.5909 -0.3195 C.3 1 UNK -0.0234
26 C16 -2.2627 1.8469 1.1386 C.3 1 UNK 0.0841
27 C17 -2.8524 2.2068 -1.1765 C.3 1 UNK 0.0492
28 C18 -1.4393 2.9723 1.1038 C.3 1 UNK 0.1421
29 C19 -2.0291 3.3323 -1.2113 C.3 1 UNK -0.0402
30 C20 -1.3226 3.7150 -0.0712 C.3 1 UNK -0.0236
31 H 7.5708 2.0174 -0.1973 H 1 UNK 0.2013
32 H1 7.3616 0.3530 -0.2892 H 1 UNK 0.2013
33 H2 4.4468 -2.4607 -0.2900 H 1 UNK 0.2359
34 H3 -4.4677 -3.9747 0.6432 H 1 UNK 0.1438
35 H4 -4.8460 -2.4857 -0.0967 H 1 UNK 0.1438
36 H5 3.5987 1.1547 -0.0139 H 1 UNK 0.1095
37 H6 4.2811 0.5104 -2.2245 H 1 UNK 0.0383
38 H7 5.4496 -0.6233 -1.5616 H 1 UNK 0.0383
39 H8 5.5994 -0.7926 1.0862 H 1 UNK 0.0383
40 H9 4.5282 0.2621 1.9972 H 1 UNK 0.0383
41 H10 6.5879 1.3938 -2.2520 H 1 UNK 0.0816
42 H11 5.4988 2.3581 -1.2572 H 1 UNK 0.0816
43 H12 5.6554 2.2130 1.1573 H 1 UNK 0.0816
44 H13 6.8409 1.1120 1.8559 H 1 UNK 0.0816
45 H14 1.2836 0.2371 0.0669 H 1 UNK 0.1407
46 H15 2.3081 -3.7967 -0.2452 H 1 UNK 0.0870
47 H16 -0.7739 -0.4060 -0.9028 H 1 UNK 0.0662
48 H17 0.0888 -4.0580 0.9127 H 1 UNK 0.0836
49 H18 -3.8451 -0.1276 1.0339 H 1 UNK 0.0782
50 H19 -5.3403 0.9773 -1.3164 H 1 UNK 0.0269
51 H20 -5.6714 1.3250 0.3636 H 1 UNK 0.0269
52 H21 -5.8963 -0.2938 -0.2543 H 1 UNK 0.0269
53 H22 -1.9427 3.8818 -2.0806 H 1 UNK 0.0633
54 H23 -0.7135 4.5477 -0.0969 H 1 UNK 0.0647
@<TRIPOS>BOND
1 1 26 1
2 2 27 1
3 3 28 1
4 4 21 1
5 4 22 1
6 5 7 1
7 5 10 1
8 5 15 1
9 6 13 1
10 6 14 1
11 7 17 1
12 8 20 1
13 8 23 1
14 9 23 1
15 10 11 1
16 10 12 1
17 11 13 1
18 12 14 1
19 15 16 1
20 16 17 1
21 16 18 1
22 18 19 1
23 18 20 1
24 19 21 1
25 21 23 1
26 22 24 1
27 22 25 1
28 24 26 1
29 24 27 1
30 26 28 1
31 27 29 1
32 28 30 1
33 29 30 1
34 6 31 1
35 6 32 1
36 7 33 1
37 9 34 1
38 9 35 1
39 10 36 1
40 11 37 1
41 11 38 1
42 12 39 1
43 12 40 1
44 13 41 1
45 13 42 1
46 14 43 1
47 14 44 1
48 15 45 1
49 17 46 1
50 19 47 1
51 20 48 1
52 22 49 1
53 25 50 1
54 25 51 1
55 25 52 1
56 29 53 1
57 30 54 1
@<TRIPOS>MOLECULE
FDBD01546
58 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -5.5480 -0.7114 -0.6380 C.ar 1 UNK -0.0546
2 H -5.3137 -0.3122 -1.5604 H 1 UNK 0.0622
3 C1 -4.6199 -0.6385 0.4052 C.ar 1 UNK -0.0406
4 C2 -3.2448 -0.0200 0.1494 C.3 1 UNK -0.0125
5 H1 -2.5858 -0.7984 -0.1742 H 1 UNK 0.0352
6 C3 -3.2904 1.0336 -0.9855 C.3 1 UNK -0.0453
7 H2 -3.9542 1.8184 -0.6884 H 1 UNK 0.0271
8 H3 -3.6341 0.5632 -1.8830 H 1 UNK 0.0271
9 C4 -1.8943 1.6503 -1.2438 C.3 1 UNK -0.0434
10 H4 -1.2133 0.8965 -1.5798 H 1 UNK 0.0272
11 H5 -1.9660 2.4064 -1.9975 H 1 UNK 0.0272
12 C5 -1.3926 2.2726 0.0737 C.3 1 UNK 0.0081
13 C6 0.0513 2.8036 0.0594 C.3 1 UNK 0.1087
14 H6 0.7227 2.1959 -0.5105 H 1 UNK 0.0739
15 O 0.1268 4.0997 -0.5557 O.3 1 UNK -0.4608
16 C7 1.3798 4.5424 -0.7343 C.2 1 UNK 0.3074
17 C8 2.5400 3.6582 -0.3470 C.3 1 UNK 0.0449
18 H7 2.4639 3.4541 0.7006 H 1 UNK 0.0377
19 H8 2.4941 2.7570 -0.9219 H 1 UNK 0.0377
20 C9 3.8978 4.3411 -0.6006 C.3 1 UNK -0.0432
21 H9 4.0060 4.5464 -1.6451 H 1 UNK 0.0270
22 H10 3.9444 5.2586 -0.0520 H 1 UNK 0.0270
23 C10 5.0315 3.4076 -0.1385 C.3 1 UNK -0.0554
24 H11 4.9185 3.1979 0.9046 H 1 UNK 0.0263
25 H12 4.9888 2.4931 -0.6924 H 1 UNK 0.0263
26 C11 6.3895 4.0918 -0.3808 C.3 1 UNK -0.0653
27 H13 6.4321 5.0062 0.1733 H 1 UNK 0.0230
28 H14 7.1779 3.4433 -0.0601 H 1 UNK 0.0230
29 H15 6.5022 4.3013 -1.4240 H 1 UNK 0.0230
30 O1 1.5645 5.6502 -1.2117 O.2 1 UNK -0.2508
31 C12 0.4155 2.8536 1.5655 C.3 1 UNK -0.0149
32 H16 1.4280 2.5466 1.7253 H 1 UNK 0.0301
33 H17 0.3146 3.8525 1.9356 H 1 UNK 0.0301
34 C13 -0.5725 1.9113 2.2984 C.3 1 UNK -0.0460
35 H18 -1.2461 2.4350 2.9441 H 1 UNK 0.0269
36 H19 -0.0482 1.2198 2.9243 H 1 UNK 0.0269
37 C14 -2.3450 3.4127 0.5010 C.3 1 UNK -0.0559
38 H20 -2.0767 3.7538 1.4790 H 1 UNK 0.0236
39 H21 -2.2657 4.2228 -0.1935 H 1 UNK 0.0236
40 H22 -3.3518 3.0506 0.5133 H 1 UNK 0.0236
41 C15 -1.2904 1.1791 1.1508 C.3 1 UNK -0.0288
42 H23 -0.7419 0.2996 0.8851 H 1 UNK 0.0310
43 C16 -2.6879 0.5941 1.4579 C.3 1 UNK -0.0305
44 H24 -3.3193 1.3733 1.8308 H 1 UNK 0.0310
45 C17 -2.6019 -0.5200 2.5197 C.3 1 UNK -0.0454
46 H25 -2.1518 -0.1201 3.4042 H 1 UNK 0.0271
47 H26 -2.0117 -1.3262 2.1367 H 1 UNK 0.0271
48 C18 -4.0111 -1.0446 2.8710 C.3 1 UNK -0.0270
49 H27 -4.4435 -0.3411 3.5514 H 1 UNK 0.0313
50 H28 -3.9104 -2.0206 3.2977 H 1 UNK 0.0313
51 C19 -4.9560 -1.1389 1.6695 C.ar 1 UNK -0.0405
52 C20 -6.1976 -1.7502 1.8628 C.ar 1 UNK -0.0167
53 H29 -6.4436 -2.1277 2.7912 H 1 UNK 0.0657
54 C21 -7.1082 -1.8541 0.8087 C.ar 1 UNK 0.1171
55 O2 -8.3286 -2.4891 1.0035 O.3 1 UNK -0.5068
56 H30 -8.9389 -2.5584 0.2959 H 1 UNK 0.2921
57 C22 -6.7896 -1.3201 -0.4417 C.ar 1 UNK -0.0199
58 H31 -7.4684 -1.3750 -1.2171 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 57 ar
2 3 1 ar
3 57 54 ar
4 52 54 ar
5 54 55 1
6 51 52 ar
7 3 51 ar
8 51 48 1
9 4 3 1
10 4 43 1
11 45 48 1
12 43 45 1
13 43 41 1
14 6 9 1
15 9 12 1
16 6 4 1
17 12 41 1
18 12 37 1
19 12 13 1
20 13 31 1
21 13 15 1
22 41 34 1
23 34 31 1
24 15 16 1
25 16 30 2
26 16 17 1
27 17 20 1
28 20 23 1
29 23 26 1
30 1 2 1
31 57 58 1
32 52 53 1
33 4 5 1
34 48 50 1
35 48 49 1
36 45 47 1
37 45 46 1
38 43 44 1
39 9 11 1
40 9 10 1
41 6 8 1
42 6 7 1
43 13 14 1
44 41 42 1
45 34 36 1
46 34 35 1
47 31 33 1
48 31 32 1
49 55 56 1
50 37 40 1
51 37 39 1
52 37 38 1
53 17 19 1
54 17 18 1
55 20 22 1
56 20 21 1
57 23 25 1
58 23 24 1
59 26 29 1
60 26 28 1
61 26 27 1
@<TRIPOS>MOLECULE
FDBD01547
72 76 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.7817 -0.1842 -0.9120 O.3 1 UNK -0.4500
2 O1 4.6139 2.5098 0.6977 O.2 1 UNK -0.2934
3 O2 5.9519 0.2912 -0.2788 O.2 1 UNK -0.2511
4 O3 -3.4475 -5.7537 -1.2233 O.2 1 UNK -0.2927
5 N -4.1820 4.3140 0.1882 N.pl3 1 UNK -0.3360
6 C 1.7399 0.5063 0.3221 C.3 1 UNK 0.0190
7 C1 1.6284 -0.8879 0.9756 C.3 1 UNK -0.0249
8 C2 3.2849 0.5984 0.1692 C.3 1 UNK 0.1759
9 C3 0.1952 -1.2665 1.3645 C.3 1 UNK -0.0150
10 C4 0.9250 0.4515 -0.9805 C.3 1 UNK -0.0327
11 C5 2.6859 -0.8482 2.0770 C.3 1 UNK -0.0450
12 C6 3.8319 -0.0089 1.4802 C.3 1 UNK -0.0049
13 C7 -0.5570 -0.0040 -0.8035 C.3 1 UNK 0.0067
14 C8 -0.7229 -1.2256 0.1245 C.2 1 UNK -0.0553
15 C9 1.2402 1.6618 1.2280 C.3 1 UNK -0.0552
16 C10 0.1855 -2.6252 2.0886 C.3 1 UNK -0.0422
17 C11 -1.6332 -2.2086 -0.1080 C.2 1 UNK -0.0436
18 C12 3.8266 1.9746 -0.0813 C.2 1 UNK 0.1741
19 C13 -1.2299 -3.1680 2.1953 C.3 1 UNK -0.0268
20 C14 -1.5261 1.1506 -0.5385 C.ar 1 UNK -0.0401
21 C15 -1.7974 -3.3406 0.8134 C.2 1 UNK -0.0409
22 C16 -2.6265 -2.2372 -1.2530 C.3 1 UNK -0.0204
23 C17 3.3616 2.6672 -1.3336 C.3 1 UNK -0.0020
24 C18 -2.4092 -4.4849 0.4651 C.2 1 UNK -0.0158
25 C19 -2.6582 -3.6016 -1.9298 C.3 1 UNK 0.0139
26 C20 5.1421 -0.2518 -1.0180 C.2 1 UNK 0.3049
27 C21 -1.5054 2.2732 -1.3609 C.ar 1 UNK -0.0563
28 C22 -2.4223 1.0708 0.5232 C.ar 1 UNK -0.0563
29 C23 -2.9067 -4.6934 -0.9173 C.2 1 UNK 0.1567
30 C24 -2.3887 3.3253 -1.1194 C.ar 1 UNK -0.0404
31 C25 -3.3057 2.1229 0.7648 C.ar 1 UNK -0.0404
32 C26 5.5174 -1.1038 -2.1924 C.3 1 UNK 0.0333
33 C27 -3.2889 3.2502 -0.0565 C.ar 1 UNK 0.0292
34 C28 -4.6578 5.1390 -0.9043 C.3 1 UNK 0.0004
35 C29 -4.6467 4.5872 1.5337 C.3 1 UNK 0.0004
36 H 1.8327 -1.7046 0.3152 H 1 UNK 0.0313
37 H1 -0.1979 -0.5499 2.0551 H 1 UNK 0.0349
38 H2 1.4069 -0.2333 -1.6466 H 1 UNK 0.0281
39 H3 0.8907 1.4521 -1.3580 H 1 UNK 0.0281
40 H4 3.0235 -1.8357 2.3132 H 1 UNK 0.0270
41 H5 2.3092 -0.4332 2.9885 H 1 UNK 0.0270
42 H6 4.1148 0.7682 2.1591 H 1 UNK 0.0308
43 H7 4.7002 -0.6076 1.2997 H 1 UNK 0.0308
44 H8 -0.8598 -0.3728 -1.7612 H 1 UNK 0.0394
45 H9 1.8179 1.6845 2.1283 H 1 UNK 0.0237
46 H10 0.2096 1.5056 1.4694 H 1 UNK 0.0237
47 H11 1.3484 2.5925 0.7112 H 1 UNK 0.0237
48 H12 0.5893 -2.5019 3.0718 H 1 UNK 0.0274
49 H13 0.7777 -3.3177 1.5277 H 1 UNK 0.0274
50 H14 -1.8361 -2.4812 2.7482 H 1 UNK 0.0313
51 H15 -1.2165 -4.1117 2.6995 H 1 UNK 0.0313
52 H16 -2.3474 -1.4976 -1.9741 H 1 UNK 0.0317
53 H17 -3.6003 -2.0353 -0.8582 H 1 UNK 0.0317
54 H18 3.8162 3.6338 -1.3964 H 1 UNK 0.0307
55 H19 2.2973 2.7746 -1.3076 H 1 UNK 0.0307
56 H20 3.6406 2.0857 -2.1874 H 1 UNK 0.0307
57 H21 -2.5349 -5.2293 1.1688 H 1 UNK 0.0655
58 H22 -1.7191 -3.7766 -2.4118 H 1 UNK 0.0348
59 H23 -3.4513 -3.6112 -2.6480 H 1 UNK 0.0348
60 H24 -0.8387 2.3270 -2.1468 H 1 UNK 0.0621
61 H25 -2.4333 0.2360 1.1298 H 1 UNK 0.0621
62 H26 -2.3762 4.1593 -1.7271 H 1 UNK 0.0636
63 H27 -3.9717 2.0673 1.5512 H 1 UNK 0.0636
64 H28 4.6301 -1.4593 -2.6732 H 1 UNK 0.0342
65 H29 6.0996 -1.9367 -1.8573 H 1 UNK 0.0342
66 H30 6.0905 -0.5237 -2.8852 H 1 UNK 0.0342
67 H31 -4.2198 4.8039 -1.8212 H 1 UNK 0.0428
68 H32 -4.3817 6.1577 -0.7284 H 1 UNK 0.0428
69 H33 -5.7232 5.0644 -0.9698 H 1 UNK 0.0428
70 H34 -4.2014 3.8908 2.2131 H 1 UNK 0.0428
71 H35 -5.7116 4.4896 1.5699 H 1 UNK 0.0428
72 H36 -4.3701 5.5829 1.8113 H 1 UNK 0.0428
@<TRIPOS>BOND
1 1 8 1
2 1 26 1
3 2 18 2
4 3 26 2
5 4 29 2
6 5 33 1
7 5 34 1
8 5 35 1
9 6 7 1
10 6 8 1
11 6 10 1
12 6 15 1
13 7 9 1
14 7 11 1
15 8 12 1
16 8 18 1
17 9 14 1
18 9 16 1
19 10 13 1
20 11 12 1
21 13 14 1
22 13 20 1
23 14 17 2
24 16 19 1
25 17 21 1
26 17 22 1
27 18 23 1
28 19 21 1
29 20 27 ar
30 20 28 ar
31 21 24 2
32 22 25 1
33 24 29 1
34 25 29 1
35 26 32 1
36 27 30 ar
37 28 31 ar
38 30 33 ar
39 31 33 ar
40 7 36 1
41 9 37 1
42 10 38 1
43 10 39 1
44 11 40 1
45 11 41 1
46 12 42 1
47 12 43 1
48 13 44 1
49 15 45 1
50 15 46 1
51 15 47 1
52 16 48 1
53 16 49 1
54 19 50 1
55 19 51 1
56 22 52 1
57 22 53 1
58 23 54 1
59 23 55 1
60 23 56 1
61 24 57 1
62 25 58 1
63 25 59 1
64 27 60 1
65 28 61 1
66 30 62 1
67 31 63 1
68 32 64 1
69 32 65 1
70 32 66 1
71 34 67 1
72 34 68 1
73 34 69 1
74 35 70 1
75 35 71 1
76 35 72 1
@<TRIPOS>MOLECULE
FDBD01548
56 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.9947 -3.0822 -1.1487 O.3 1 UNK -0.3891
2 O1 -5.8225 -0.7507 2.3133 O.3 1 UNK -0.3891
3 N -6.0910 -0.3993 -1.3526 N.4 1 UNK 0.2262
4 C -5.5099 -0.9082 -0.1014 C.3 1 UNK 0.0338
5 C1 -4.0042 -0.5298 -0.0449 C.3 1 UNK 0.0014
6 C2 -3.6890 0.9791 -0.1123 C.3 1 UNK -0.0222
7 C3 -5.6623 -2.4486 -0.0636 C.3 1 UNK 0.0917
8 C4 -6.3178 -0.2941 1.0603 C.3 1 UNK 0.0917
9 C5 4.3113 0.9324 -0.0287 C.3 1 UNK -0.0528
10 C6 2.7985 0.7056 -0.1090 C.3 1 UNK -0.0491
11 C7 5.1703 -0.3306 0.0875 C.3 1 UNK -0.0530
12 C8 -2.2214 1.2439 -0.1264 C.ar 1 UNK -0.0471
13 C9 1.9913 2.0049 -0.1659 C.3 1 UNK -0.0277
14 C10 6.6741 -0.0487 0.0774 C.3 1 UNK -0.0531
15 C11 0.5075 1.7362 -0.1519 C.ar 1 UNK -0.0473
16 C12 7.4814 -1.3486 0.1051 C.3 1 UNK -0.0533
17 C13 -1.5365 1.3145 -1.3396 C.ar 1 UNK -0.0583
18 C14 -1.5335 1.4211 1.0741 C.ar 1 UNK -0.0583
19 C15 -0.1639 1.5620 -1.3524 C.ar 1 UNK -0.0583
20 C16 -0.1608 1.6688 1.0612 C.ar 1 UNK -0.0583
21 C17 8.9841 -1.0696 0.1283 C.3 1 UNK -0.0559
22 C18 9.7890 -2.3580 0.1904 C.3 1 UNK -0.0653
23 H -5.1155 -4.0426 -1.0862 H 1 UNK 0.2097
24 H1 -6.3421 -0.3545 3.0302 H 1 UNK 0.2097
25 H2 -5.5802 -0.7856 -2.1465 H 1 UNK 0.2001
26 H3 -6.0253 0.6185 -1.3687 H 1 UNK 0.2001
27 H4 -7.0706 -0.6777 -1.4105 H 1 UNK 0.2001
28 H5 -3.5150 -1.0047 -0.8696 H 1 UNK 0.0327
29 H6 -3.6577 -0.8570 0.9131 H 1 UNK 0.0327
30 H7 -4.1185 1.4601 0.7416 H 1 UNK 0.0315
31 H8 -4.1025 1.3625 -1.0217 H 1 UNK 0.0315
32 H9 -5.2505 -2.8131 0.8543 H 1 UNK 0.0617
33 H10 -6.7047 -2.6773 -0.1411 H 1 UNK 0.0617
34 H11 -6.2382 0.7721 1.0185 H 1 UNK 0.0617
35 H12 -7.3405 -0.5939 0.9646 H 1 UNK 0.0617
36 H13 4.5066 1.5421 0.8286 H 1 UNK 0.0265
37 H14 4.5865 1.3861 -0.9578 H 1 UNK 0.0265
38 H15 2.4920 0.1534 0.7547 H 1 UNK 0.0268
39 H16 2.6065 0.1743 -1.0177 H 1 UNK 0.0268
40 H17 4.9406 -0.9734 -0.7365 H 1 UNK 0.0265
41 H18 4.9409 -0.7817 1.0302 H 1 UNK 0.0265
42 H19 2.2409 2.5300 -1.0642 H 1 UNK 0.0313
43 H20 2.2344 2.5886 0.6973 H 1 UNK 0.0313
44 H21 6.9252 0.5364 0.9373 H 1 UNK 0.0265
45 H22 6.9136 0.4796 -0.8217 H 1 UNK 0.0265
46 H23 7.2471 -1.9229 -0.7668 H 1 UNK 0.0265
47 H24 7.2243 -1.8866 0.9936 H 1 UNK 0.0265
48 H25 -2.0455 1.1836 -2.2278 H 1 UNK 0.0620
49 H26 -2.0401 1.3689 1.9717 H 1 UNK 0.0620
50 H27 0.3473 1.6150 -2.2473 H 1 UNK 0.0620
51 H28 0.3528 1.8007 1.9466 H 1 UNK 0.0620
52 H29 9.2140 -0.4742 0.9871 H 1 UNK 0.0263
53 H30 9.2439 -0.5545 -0.7728 H 1 UNK 0.0263
54 H31 9.5433 -2.8892 1.0861 H 1 UNK 0.0230
55 H32 10.8336 -2.1264 0.1882 H 1 UNK 0.0230
56 H33 9.5565 -2.9651 -0.6595 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 7 1
2 2 8 1
3 3 4 1
4 4 5 1
5 4 7 1
6 4 8 1
7 5 6 1
8 6 12 1
9 9 10 1
10 9 11 1
11 10 13 1
12 11 14 1
13 12 17 ar
14 12 18 ar
15 13 15 1
16 14 16 1
17 15 19 ar
18 15 20 ar
19 16 21 1
20 17 19 ar
21 18 20 ar
22 21 22 1
23 1 23 1
24 2 24 1
25 3 25 1
26 3 26 1
27 3 27 1
28 5 28 1
29 5 29 1
30 6 30 1
31 6 31 1
32 7 32 1
33 7 33 1
34 8 34 1
35 8 35 1
36 9 36 1
37 9 37 1
38 10 38 1
39 10 39 1
40 11 40 1
41 11 41 1
42 13 42 1
43 13 43 1
44 14 44 1
45 14 45 1
46 16 46 1
47 16 47 1
48 17 48 1
49 18 49 1
50 19 50 1
51 20 51 1
52 21 52 1
53 21 53 1
54 22 54 1
55 22 55 1
56 22 56 1
@<TRIPOS>MOLECULE
FDBD01549
112 120 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -6.7336 7.3651 -0.2814 C.3 1 UNK 0.0900
2 C1 -7.6285 6.1749 -0.6833 C.3 1 UNK 0.0880
3 O -6.8267 5.0159 -0.4468 O.3 1 UNK -0.3702
4 C2 -5.5007 5.3790 -0.8287 C.3 1 UNK 0.0674
5 C3 -5.3149 6.7690 -0.1922 C.3 1 UNK 0.0207
6 O1 -6.7995 8.3716 -1.2964 O.3 1 UNK -0.3768
7 C4 -6.0236 9.5091 -0.9068 C.3 1 UNK 0.0369
8 C5 -8.9173 6.1234 0.1585 C.3 1 UNK 0.0070
9 C6 -9.8490 7.2925 -0.2167 C.3 1 UNK 0.0971
10 C7 -11.2508 7.0398 0.3689 C.3 1 UNK -0.0087
11 N -11.8641 5.8800 -0.2947 N.4 1 UNK 0.2204
12 O2 -9.3338 8.5147 0.3185 O.3 1 UNK -0.3864
13 C8 -4.9719 6.6346 1.3038 C.3 1 UNK 0.0135
14 C9 -3.7328 7.4264 1.6022 C.2 1 UNK 0.1362
15 C10 -2.5298 6.6645 2.0767 C.3 1 UNK 0.0321
16 O3 -3.7046 8.6389 1.4694 O.2 1 UNK -0.2973
17 C11 -2.0451 5.7017 0.9774 C.3 1 UNK 0.0660
18 C12 -1.2971 6.4988 -0.1169 C.3 1 UNK -0.0238
19 O4 -1.2538 4.6572 1.5761 O.3 1 UNK -0.3677
20 C13 -0.7975 3.7189 0.5888 C.3 1 UNK 0.1137
21 C14 0.1598 4.4948 -0.4166 C.3 1 UNK 0.0880
22 C15 -0.6666 5.5564 -1.1656 C.3 1 UNK -0.0217
23 C16 -0.1375 2.4577 1.2764 C.3 1 UNK 0.1190
24 C17 1.2605 2.5582 0.6894 C.3 1 UNK 0.1164
25 C18 0.9353 2.3265 -0.7863 C.3 1 UNK 0.1163
26 O5 0.9839 3.6574 -1.3076 O.3 1 UNK -0.3654
27 O6 -0.8201 1.2056 0.9267 O.3 1 UNK -0.3400
28 C19 1.5943 0.9459 -1.0046 C.3 1 UNK 0.1167
29 C20 2.2805 0.5588 0.3424 C.3 1 UNK 0.0928
30 C21 1.2624 -0.2251 1.1952 C.3 1 UNK 0.0303
31 C22 -0.0426 0.0507 0.4450 C.3 1 UNK 0.1736
32 C23 -0.9659 -1.1764 0.5606 C.3 1 UNK 0.0039
33 C24 -1.4235 -1.3853 2.0186 C.3 1 UNK -0.0214
34 O7 2.3757 1.7646 1.0776 O.3 1 UNK -0.3652
35 O8 0.4750 0.0378 -0.9083 O.3 1 UNK -0.3401
36 C25 -2.8465 -1.9758 2.0325 C.3 1 UNK 0.0634
37 O9 -3.7063 -1.1377 1.2478 O.3 1 UNK -0.3688
38 C26 -4.8210 -1.9225 0.8114 C.3 1 UNK 0.0800
39 C27 -4.1885 -3.2713 0.6619 C.2 1 UNK -0.0458
40 C28 -2.8734 -3.3682 1.3687 C.3 1 UNK -0.0032
41 C29 -4.7309 -4.2812 -0.0227 C.2 1 UNK -0.0969
42 C30 -5.3529 -1.4000 -0.5404 C.3 1 UNK -0.0204
43 C31 -5.4043 0.1405 -0.5569 C.3 1 UNK -0.0239
44 C32 -3.9888 0.7047 -0.7969 C.3 1 UNK 0.0601
45 C33 -4.7814 2.9423 -0.8741 C.3 1 UNK 0.0824
46 O10 -3.8550 2.0301 -0.2652 O.3 1 UNK -0.3690
47 C34 -3.6114 0.6339 -2.2939 C.3 1 UNK -0.0202
48 C35 -3.6202 2.0256 -2.9630 C.3 1 UNK -0.0182
49 C36 -4.7143 2.8702 -2.3770 C.2 1 UNK -0.0453
50 C37 -5.5884 3.5090 -3.1582 C.2 1 UNK -0.0968
51 C38 -2.2652 2.7255 -2.7497 C.3 1 UNK -0.0585
52 C39 -4.4445 4.3572 -0.3652 C.3 1 UNK 0.0040
53 H -7.0303 7.8240 0.6385 H 1 UNK 0.0625
54 H1 -7.9474 6.2512 -1.7018 H 1 UNK 0.0623
55 H2 -5.3675 5.3952 -1.8902 H 1 UNK 0.0601
56 H3 -4.5419 7.3386 -0.6643 H 1 UNK 0.0356
57 H4 -6.0781 10.2565 -1.6705 H 1 UNK 0.0524
58 H5 -5.0043 9.2149 -0.7677 H 1 UNK 0.0524
59 H6 -6.4083 9.9064 0.0092 H 1 UNK 0.0524
60 H7 -8.6642 6.1927 1.1958 H 1 UNK 0.0318
61 H8 -9.4224 5.2002 -0.0349 H 1 UNK 0.0318
62 H9 -9.9072 7.3652 -1.2826 H 1 UNK 0.0648
63 H10 -11.8625 7.9036 0.2123 H 1 UNK 0.0839
64 H11 -11.1665 6.8441 1.4175 H 1 UNK 0.0839
65 H12 -11.9456 6.0642 -1.2946 H 1 UNK 0.1995
66 H13 -12.7912 5.7150 0.0973 H 1 UNK 0.1995
67 H14 -11.2810 5.0562 -0.1471 H 1 UNK 0.1995
68 H15 -9.2814 8.4479 1.2848 H 1 UNK 0.2100
69 H16 -4.8036 5.6048 1.5407 H 1 UNK 0.0346
70 H17 -5.7847 7.0059 1.8924 H 1 UNK 0.0346
71 H18 -2.7885 6.1029 2.9500 H 1 UNK 0.0367
72 H19 -1.7462 7.3558 2.3069 H 1 UNK 0.0367
73 H20 -2.8704 5.2239 0.4922 H 1 UNK 0.0600
74 H21 -0.5229 7.0779 0.3415 H 1 UNK 0.0291
75 H22 -2.0012 7.1335 -0.6132 H 1 UNK 0.0291
76 H23 -1.6117 3.3206 0.0202 H 1 UNK 0.0649
77 H24 0.9118 4.9700 0.1781 H 1 UNK 0.0623
78 H25 -0.0313 6.1153 -1.8205 H 1 UNK 0.0292
79 H26 -1.4302 5.0879 -1.7507 H 1 UNK 0.0292
80 H27 -0.1755 2.4464 2.3457 H 1 UNK 0.0651
81 H28 1.6735 3.4763 1.0518 H 1 UNK 0.0650
82 H29 0.0744 2.0851 -1.3740 H 1 UNK 0.0650
83 H30 2.2143 0.9323 -1.8766 H 1 UNK 0.0650
84 H31 3.1949 0.0349 0.1572 H 1 UNK 0.0625
85 H32 1.2231 0.1477 2.1974 H 1 UNK 0.0343
86 H33 1.4923 -1.2646 1.3020 H 1 UNK 0.0343
87 H34 -0.4359 -2.0458 0.2318 H 1 UNK 0.0318
88 H35 -1.8300 -1.0127 -0.0488 H 1 UNK 0.0318
89 H36 -1.4226 -0.4457 2.5305 H 1 UNK 0.0292
90 H37 -0.7533 -2.0601 2.5088 H 1 UNK 0.0292
91 H38 -3.1636 -2.0430 3.0522 H 1 UNK 0.0599
92 H39 -5.6635 -1.9086 1.4709 H 1 UNK 0.0643
93 H40 -2.0607 -3.5018 0.6856 H 1 UNK 0.0336
94 H41 -2.7730 -4.1969 2.0381 H 1 UNK 0.0336
95 H42 -5.6421 -4.1566 -0.4909 H 1 UNK 0.0535
96 H43 -4.2389 -5.1863 -0.0836 H 1 UNK 0.0535
97 H44 -6.3385 -1.7845 -0.7006 H 1 UNK 0.0294
98 H45 -4.6918 -1.7269 -1.3156 H 1 UNK 0.0294
99 H46 -5.7737 0.4943 0.3829 H 1 UNK 0.0291
100 H47 -6.0535 0.4653 -1.3430 H 1 UNK 0.0291
101 H48 -3.2926 0.0896 -0.2660 H 1 UNK 0.0596
102 H49 -5.7841 2.6830 -0.6054 H 1 UNK 0.0644
103 H50 -4.3153 0.0047 -2.7975 H 1 UNK 0.0296
104 H51 -2.6186 0.2412 -2.3646 H 1 UNK 0.0296
105 H52 -3.7911 1.8993 -4.0117 H 1 UNK 0.0344
106 H53 -6.3334 4.0848 -2.7357 H 1 UNK 0.0535
107 H54 -5.5191 3.4270 -4.1846 H 1 UNK 0.0535
108 H55 -2.0909 2.8535 -1.7018 H 1 UNK 0.0235
109 H56 -2.2787 3.6823 -3.2285 H 1 UNK 0.0235
110 H57 -1.4845 2.1270 -3.1706 H 1 UNK 0.0235
111 H58 -4.4146 4.3461 0.7043 H 1 UNK 0.0319
112 H59 -3.4946 4.6451 -0.7647 H 1 UNK 0.0319
@<TRIPOS>BOND
1 1 2 1
2 5 1 1
3 1 6 1
4 3 2 1
5 2 8 1
6 4 3 1
7 4 5 1
8 52 4 1
9 5 13 1
10 6 7 1
11 8 9 1
12 9 10 1
13 9 12 1
14 10 11 1
15 13 14 1
16 14 15 1
17 14 16 2
18 15 17 1
19 17 19 1
20 17 18 1
21 18 22 1
22 19 20 1
23 20 23 1
24 20 21 1
25 22 21 1
26 21 26 1
27 23 24 1
28 23 27 1
29 24 25 1
30 24 34 1
31 26 25 1
32 25 28 1
33 28 29 1
34 28 35 1
35 30 29 1
36 34 29 1
37 27 31 1
38 31 30 1
39 31 32 1
40 31 35 1
41 32 33 1
42 33 36 1
43 36 37 1
44 37 38 1
45 39 38 1
46 38 42 1
47 40 39 1
48 39 41 2
49 36 40 1
50 42 43 1
51 43 44 1
52 44 47 1
53 45 46 1
54 45 49 1
55 45 52 1
56 46 44 1
57 47 48 1
58 48 49 1
59 48 51 1
60 49 50 2
61 1 53 1
62 2 54 1
63 4 55 1
64 5 56 1
65 7 57 1
66 7 58 1
67 7 59 1
68 8 60 1
69 8 61 1
70 9 62 1
71 10 63 1
72 10 64 1
73 11 65 1
74 11 66 1
75 11 67 1
76 12 68 1
77 13 69 1
78 13 70 1
79 15 71 1
80 15 72 1
81 17 73 1
82 18 74 1
83 18 75 1
84 20 76 1
85 21 77 1
86 22 78 1
87 22 79 1
88 23 80 1
89 24 81 1
90 25 82 1
91 28 83 1
92 29 84 1
93 30 85 1
94 30 86 1
95 32 87 1
96 32 88 1
97 33 89 1
98 33 90 1
99 36 91 1
100 38 92 1
101 40 93 1
102 40 94 1
103 41 95 1
104 41 96 1
105 42 97 1
106 42 98 1
107 43 99 1
108 43 100 1
109 44 101 1
110 45 102 1
111 47 103 1
112 47 104 1
113 48 105 1
114 50 106 1
115 50 107 1
116 51 108 1
117 51 109 1
118 51 110 1
119 52 111 1
120 52 112 1
@<TRIPOS>MOLECULE
FDBD01550
82 84 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.0475 0.1303 1.5340 O.2 1 UNK -0.2737
2 O1 0.4018 1.4190 -0.6700 O.2 1 UNK -0.2735
3 O2 -6.5786 -0.4504 -0.5508 O.2 1 UNK -0.2852
4 O3 4.3926 -0.6647 0.8002 O.2 1 UNK -0.2528
5 O4 -5.3735 -3.0111 -0.8151 O.2 1 UNK -0.2672
6 N 0.3559 -0.5091 0.6123 N.am 1 UNK -0.2878
7 N1 -3.0048 -0.3318 -0.5370 N.am 1 UNK -0.3036
8 N2 3.1619 1.0941 -0.0867 N.am 1 UNK -0.2876
9 N3 5.0592 0.3608 -1.1714 N.am 1 UNK -0.2947
10 N4 -4.5450 -2.2989 1.2422 N.am 1 UNK -0.3229
11 C -0.8023 -2.5407 0.3936 C.3 1 UNK -0.0037
12 C1 0.3759 -3.4479 0.1572 C.3 1 UNK -0.0250
13 C2 0.2333 -2.6966 1.4534 C.3 1 UNK -0.0142
14 C3 -0.7938 -1.1154 -0.0668 C.3 1 UNK 0.1058
15 C4 0.9112 -1.3798 1.6555 C.3 1 UNK 0.0192
16 C5 0.1749 -4.9248 0.1267 C.3 1 UNK -0.0592
17 C6 1.4217 -2.9718 -0.7923 C.3 1 UNK -0.0592
18 C7 -1.9969 -0.3654 0.4114 C.2 1 UNK 0.2344
19 C8 0.8898 0.7076 0.2100 C.2 1 UNK 0.2371
20 C9 2.1441 1.1392 0.9273 C.3 1 UNK 0.1058
21 C10 2.0088 2.5109 1.6301 C.3 1 UNK -0.0108
22 C11 -4.2794 0.3114 -0.3137 C.3 1 UNK 0.0909
23 C12 -4.5366 1.4189 -1.3381 C.3 1 UNK -0.0242
24 C13 -3.4119 2.4501 -1.3289 C.3 1 UNK -0.0390
25 C14 3.3321 2.8718 2.3350 C.3 1 UNK -0.0579
26 C15 1.7226 3.5970 0.5721 C.3 1 UNK -0.0579
27 C16 0.8732 2.5342 2.6710 C.3 1 UNK -0.0579
28 C17 -5.4011 -0.7146 -0.3415 C.2 1 UNK 0.2369
29 C18 -3.7722 3.8061 -1.9707 C.3 1 UNK -0.0501
30 C19 -3.2458 3.2113 0.0028 C.3 1 UNK -0.0501
31 C20 -2.9573 4.4702 -0.8412 C.3 1 UNK -0.0526
32 C21 4.2216 0.1851 -0.0728 C.2 1 UNK 0.3006
33 C22 -5.0926 -2.1446 -0.0039 C.2 1 UNK 0.2789
34 C23 6.2322 -0.4500 -1.3987 C.3 1 UNK 0.0276
35 C24 6.8795 -0.0433 -2.7275 C.3 1 UNK -0.0442
36 C25 7.2229 -0.2305 -0.2506 C.3 1 UNK -0.0442
37 C26 5.8242 -1.9266 -1.4570 C.3 1 UNK -0.0442
38 H -2.8455 -0.7671 -1.4055 H 1 UNK 0.1495
39 H1 3.1090 1.7377 -0.8298 H 1 UNK 0.1510
40 H2 4.8423 1.0681 -1.8209 H 1 UNK 0.1507
41 H3 -4.3037 -3.1967 1.5661 H 1 UNK 0.1453
42 H4 -4.3927 -1.5120 1.8139 H 1 UNK 0.1453
43 H5 -1.8441 -2.7124 0.2202 H 1 UNK 0.0332
44 H6 0.3363 -3.0380 2.4622 H 1 UNK 0.0325
45 H7 -0.7685 -1.0792 -1.1359 H 1 UNK 0.0600
46 H8 0.6940 -0.9892 2.6277 H 1 UNK 0.0468
47 H9 1.9763 -1.4593 1.5909 H 1 UNK 0.0468
48 H10 -0.5857 -5.1958 0.8288 H 1 UNK 0.0235
49 H11 1.0902 -5.4147 0.3856 H 1 UNK 0.0235
50 H12 -0.1241 -5.2238 -0.8562 H 1 UNK 0.0235
51 H13 1.5132 -1.9083 -0.7182 H 1 UNK 0.0235
52 H14 1.1442 -3.2372 -1.7910 H 1 UNK 0.0235
53 H15 2.3585 -3.4281 -0.5492 H 1 UNK 0.0235
54 H16 2.3827 0.4962 1.7486 H 1 UNK 0.0600
55 H17 -4.2521 0.7668 0.6542 H 1 UNK 0.0582
56 H18 -5.4592 1.9063 -1.1011 H 1 UNK 0.0290
57 H19 -4.5832 0.9766 -2.3113 H 1 UNK 0.0290
58 H20 -2.6382 1.8257 -1.7244 H 1 UNK 0.0301
59 H21 4.1305 2.8594 1.6228 H 1 UNK 0.0236
60 H22 3.5314 2.1579 3.1067 H 1 UNK 0.0236
61 H23 3.2525 3.8485 2.7646 H 1 UNK 0.0236
62 H24 2.5025 3.5956 -0.1605 H 1 UNK 0.0236
63 H25 1.6809 4.5551 1.0467 H 1 UNK 0.0236
64 H26 0.7860 3.3935 0.0964 H 1 UNK 0.0236
65 H27 1.0551 1.7861 3.4141 H 1 UNK 0.0236
66 H28 -0.0595 2.3356 2.1858 H 1 UNK 0.0236
67 H29 0.8354 3.4971 3.1361 H 1 UNK 0.0236
68 H30 -4.8163 4.0400 -1.9663 H 1 UNK 0.0268
69 H31 -3.5803 4.0121 -3.0030 H 1 UNK 0.0268
70 H32 -2.4275 2.8811 0.6080 H 1 UNK 0.0268
71 H33 -4.0021 3.1988 0.7596 H 1 UNK 0.0268
72 H34 -3.3808 5.3741 -0.4558 H 1 UNK 0.0265
73 H35 -1.9619 4.8300 -0.9982 H 1 UNK 0.0265
74 H36 7.1636 0.9874 -2.6851 H 1 UNK 0.0250
75 H37 6.1799 -0.1879 -3.5241 H 1 UNK 0.0250
76 H38 7.7468 -0.6455 -2.9008 H 1 UNK 0.0250
77 H39 7.5042 0.8012 -0.2146 H 1 UNK 0.0250
78 H40 8.0932 -0.8321 -0.4106 H 1 UNK 0.0250
79 H41 6.7632 -0.5074 0.6751 H 1 UNK 0.0250
80 H42 5.1327 -2.0741 -2.2601 H 1 UNK 0.0250
81 H43 5.3625 -2.2058 -0.5330 H 1 UNK 0.0250
82 H44 6.6926 -2.5305 -1.6186 H 1 UNK 0.0250
@<TRIPOS>BOND
1 1 18 2
2 2 19 2
3 3 28 2
4 4 32 2
5 5 33 2
6 6 14 1
7 6 15 1
8 6 19 am
9 7 18 am
10 7 22 1
11 8 20 1
12 8 32 am
13 9 32 am
14 9 34 1
15 10 33 am
16 11 12 1
17 11 13 1
18 11 14 1
19 12 13 1
20 12 16 1
21 12 17 1
22 13 15 1
23 14 18 1
24 19 20 1
25 20 21 1
26 21 25 1
27 21 26 1
28 21 27 1
29 22 23 1
30 22 28 1
31 23 24 1
32 24 29 1
33 24 30 1
34 28 33 1
35 29 31 1
36 30 31 1
37 34 35 1
38 34 36 1
39 34 37 1
40 7 38 1
41 8 39 1
42 9 40 1
43 10 41 1
44 10 42 1
45 11 43 1
46 13 44 1
47 14 45 1
48 15 46 1
49 15 47 1
50 16 48 1
51 16 49 1
52 16 50 1
53 17 51 1
54 17 52 1
55 17 53 1
56 20 54 1
57 22 55 1
58 23 56 1
59 23 57 1
60 24 58 1
61 25 59 1
62 25 60 1
63 25 61 1
64 26 62 1
65 26 63 1
66 26 64 1
67 27 65 1
68 27 66 1
69 27 67 1
70 29 68 1
71 29 69 1
72 30 70 1
73 30 71 1
74 31 72 1
75 31 73 1
76 35 74 1
77 35 75 1
78 35 76 1
79 36 77 1
80 36 78 1
81 36 79 1
82 37 80 1
83 37 81 1
84 37 82 1
@<TRIPOS>MOLECULE
FDBD01551
146 149 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 18.4136 -2.7917 -0.3488 C.3 1 UNK 0.1889
2 O 17.7907 -2.7221 0.9408 O.3 1 UNK -0.3390
3 C1 16.4671 -0.8690 -0.0176 C.3 1 UNK 0.1596
4 C2 17.8983 -0.3092 -0.1605 C.3 1 UNK 0.1253
5 C3 18.7825 -1.3755 -0.8416 C.3 1 UNK 0.1352
6 O1 18.6000 -1.3166 -2.2581 O.3 1 UNK -0.3841
7 O2 18.4286 0.0158 1.1276 O.3 1 UNK -0.3853
8 O3 15.5445 0.1126 0.4824 O.3 1 UNK -0.4555
9 C4 15.3329 1.1129 -0.3814 C.2 1 UNK 0.3101
10 O4 15.8546 1.1811 -1.4844 O.2 1 UNK -0.2505
11 C5 14.3837 2.1701 0.1126 C.3 1 UNK 0.0508
12 C6 14.2497 3.3338 -0.8893 C.3 1 UNK -0.0525
13 C7 12.9962 1.5498 0.3640 C.3 1 UNK -0.0525
14 C8 15.9601 -6.6494 -1.0195 C.2 1 UNK -0.0542
15 C9 16.1503 -7.1673 -2.4174 C.3 1 UNK -0.0400
16 C10 14.7735 -6.7585 -0.4158 C.2 1 UNK -0.0775
17 O5 13.7720 -9.4211 0.2123 O.3 1 UNK -0.4551
18 C11 13.5837 -7.3787 -1.0924 C.3 1 UNK 0.0056
19 C12 12.8639 -8.3720 -0.1593 C.3 1 UNK 0.1322
20 C13 18.2160 -5.5612 -0.7867 C.2 1 UNK -0.0434
21 C14 18.5658 -5.6285 -2.2461 C.3 1 UNK -0.0410
22 C15 17.0637 -6.0121 -0.2821 C.2 1 UNK -0.0577
23 C16 20.4921 -5.8367 0.2042 C.3 1 UNK 0.0074
24 C17 20.0785 -7.1472 0.8109 C.2 1 UNK -0.0768
25 C18 19.2412 -4.9396 0.1211 C.3 1 UNK 0.0890
26 C19 19.8676 -8.2414 0.0734 C.2 1 UNK -0.0478
27 C20 19.4154 -9.5291 0.6984 C.3 1 UNK 0.0794
28 C21 18.1746 -9.2754 1.5754 C.3 1 UNK -0.0045
29 C22 17.3308 -10.5141 1.6272 C.2 1 UNK -0.0812
30 C23 16.0638 -10.4924 1.2085 C.2 1 UNK -0.0650
31 C24 15.2172 -11.6932 1.2637 C.2 1 UNK -0.0499
32 C25 13.9234 -11.7471 0.9315 C.2 1 UNK 0.0620
33 C26 13.1538 -10.5869 0.4427 C.2 1 UNK 0.3377
34 O6 11.9555 -10.7294 0.2487 O.2 1 UNK -0.2452
35 O7 20.4687 -10.0832 1.4911 O.3 1 UNK -0.3872
36 C27 13.2162 -13.0637 1.0680 C.3 1 UNK 0.0825
37 O8 19.5836 -3.6171 -0.3145 O.3 1 UNK -0.3405
38 C28 15.5147 -3.1753 0.1977 C.3 1 UNK -0.0324
39 C29 16.4733 -2.1562 0.8431 C.3 1 UNK 0.1063
40 C30 15.9904 -1.8654 2.2774 C.3 1 UNK -0.0324
41 C31 12.3358 -7.6257 1.0865 C.3 1 UNK 0.0896
42 O9 11.4409 -6.5846 0.6858 O.3 1 UNK -0.3884
43 C32 11.6031 -8.5755 2.0528 C.3 1 UNK -0.0354
44 C33 21.5574 -5.1741 1.0988 C.3 1 UNK -0.0469
45 C34 22.8718 -5.9745 1.0286 C.3 1 UNK -0.0647
46 O10 12.8991 -13.5529 -0.2380 O.3 1 UNK -0.3438
47 C35 11.7616 -14.4164 -0.1686 C.3 1 UNK 0.1885
48 C36 11.5093 -15.0189 -1.5679 C.3 1 UNK 0.1382
49 C37 10.2513 -15.9090 -1.5387 C.3 1 UNK 0.1252
50 C38 9.0779 -15.0948 -0.9584 C.3 1 UNK 0.1574
51 C39 9.4700 -14.4867 0.4057 C.3 1 UNK 0.0984
52 O11 10.6239 -13.6506 0.2563 O.3 1 UNK -0.3420
53 C40 8.3032 -13.6419 0.9498 C.3 1 UNK -0.0350
54 O12 12.6524 -15.7435 -2.0448 O.3 1 UNK -0.3721
55 C41 12.9612 -16.8420 -1.1778 C.3 1 UNK 0.0371
56 O13 9.9324 -16.3393 -2.8643 O.3 1 UNK -0.3853
57 O14 7.8555 -15.8535 -0.9038 O.3 1 UNK -0.4525
58 C42 7.8949 -16.9235 -0.0947 C.2 1 UNK 0.3435
59 C43 6.6589 -17.7906 0.0418 C.ar 1 UNK 0.1065
60 O15 8.9053 -17.2074 0.5305 O.2 1 UNK -0.2448
61 C44 6.6121 -18.8502 0.9597 C.ar 1 UNK -0.0082
62 C45 5.4636 -19.6404 1.0727 C.ar 1 UNK 0.0879
63 C46 4.3489 -19.3750 0.2751 C.ar 1 UNK 0.1572
64 C47 4.3880 -18.3232 -0.6417 C.ar 1 UNK 0.1258
65 C48 5.5368 -17.5365 -0.7586 C.ar 1 UNK 0.1530
66 Cl 5.4121 -20.9675 2.2164 Cl 1 UNK -0.0794
67 O16 3.2039 -20.1555 0.3935 O.3 1 UNK -0.5037
68 Cl1 2.9935 -17.9901 -1.6477 Cl 1 UNK -0.0759
69 O17 5.5535 -16.4967 -1.6825 O.3 1 UNK -0.5043
70 C49 7.8002 -19.1768 1.8625 C.3 1 UNK -0.0281
71 C50 7.6776 -18.3801 3.1745 C.3 1 UNK -0.0612
72 C51 20.0607 -8.2562 -1.4156 C.3 1 UNK -0.0414
73 H 17.7139 -3.2302 -1.0292 H 1 UNK 0.0938
74 H1 16.1184 -1.1277 -0.9956 H 1 UNK 0.0790
75 H2 17.8808 0.5805 -0.7547 H 1 UNK 0.0659
76 H3 19.8031 -1.1744 -0.5911 H 1 UNK 0.0671
77 H4 17.6720 -1.5004 -2.4725 H 1 UNK 0.2101
78 H5 18.4508 -0.7821 1.6788 H 1 UNK 0.2101
79 H6 14.7827 2.5623 1.0247 H 1 UNK 0.0408
80 H7 13.8516 2.9661 -1.8119 H 1 UNK 0.0237
81 H8 15.2124 3.7670 -1.0637 H 1 UNK 0.0237
82 H9 13.5920 4.0762 -0.4878 H 1 UNK 0.0237
83 H10 12.6075 1.1613 -0.5541 H 1 UNK 0.0237
84 H11 12.3336 2.2997 0.7429 H 1 UNK 0.0237
85 H12 13.0837 0.7576 1.0778 H 1 UNK 0.0237
86 H13 17.1588 -6.9916 -2.7287 H 1 UNK 0.0277
87 H14 15.4793 -6.6613 -3.0796 H 1 UNK 0.0277
88 H15 15.9482 -8.2178 -2.4391 H 1 UNK 0.0277
89 H16 14.6704 -6.4048 0.5482 H 1 UNK 0.0576
90 H17 13.9123 -7.8985 -1.9680 H 1 UNK 0.0344
91 H18 12.8974 -6.5993 -1.3502 H 1 UNK 0.0344
92 H19 12.0291 -8.8096 -0.6657 H 1 UNK 0.0763
93 H20 19.5368 -5.2061 -2.4000 H 1 UNK 0.0275
94 H21 17.8436 -5.0778 -2.8117 H 1 UNK 0.0275
95 H22 18.5662 -6.6495 -2.5661 H 1 UNK 0.0275
96 H23 16.9331 -5.9015 0.7356 H 1 UNK 0.0620
97 H24 20.9066 -5.9830 -0.7713 H 1 UNK 0.0371
98 H25 19.9528 -7.2045 1.8336 H 1 UNK 0.0576
99 H26 18.8184 -4.8559 1.1004 H 1 UNK 0.0650
100 H27 19.1613 -10.2235 -0.0750 H 1 UNK 0.0643
101 H28 17.6028 -8.4726 1.1590 H 1 UNK 0.0336
102 H29 18.4872 -9.0177 2.5658 H 1 UNK 0.0336
103 H30 17.7339 -11.3920 1.9902 H 1 UNK 0.0573
104 H31 15.6697 -9.6136 0.8379 H 1 UNK 0.0615
105 H32 15.6590 -12.5683 1.5861 H 1 UNK 0.0623
106 H33 20.7056 -9.4597 2.1954 H 1 UNK 0.2102
107 H34 12.3160 -12.9319 1.6312 H 1 UNK 0.0613
108 H35 13.8456 -13.7640 1.5761 H 1 UNK 0.0613
109 H36 15.8382 -3.3870 -0.8000 H 1 UNK 0.0258
110 H37 14.5254 -2.7684 0.1731 H 1 UNK 0.0258
111 H38 15.5148 -4.0782 0.7718 H 1 UNK 0.0258
112 H39 16.0046 -2.7699 2.8488 H 1 UNK 0.0258
113 H40 14.9932 -1.4787 2.2465 H 1 UNK 0.0258
114 H41 16.6381 -1.1456 2.7328 H 1 UNK 0.0258
115 H42 13.1805 -7.2125 1.5970 H 1 UNK 0.0627
116 H43 10.6803 -6.9717 0.2248 H 1 UNK 0.2099
117 H44 10.7534 -8.9998 1.5600 H 1 UNK 0.0256
118 H45 11.2798 -8.0286 2.9138 H 1 UNK 0.0256
119 H46 12.2671 -9.3579 2.3559 H 1 UNK 0.0256
120 H47 21.2083 -5.1530 2.1100 H 1 UNK 0.0269
121 H48 21.7339 -4.1758 0.7564 H 1 UNK 0.0269
122 H49 22.6996 -6.9737 1.3703 H 1 UNK 0.0230
123 H50 23.6076 -5.5072 1.6492 H 1 UNK 0.0230
124 H51 23.2212 -5.9985 0.0175 H 1 UNK 0.0230
125 H52 11.9315 -15.2088 0.5300 H 1 UNK 0.0938
126 H53 11.3425 -14.2161 -2.2553 H 1 UNK 0.0674
127 H54 10.4311 -16.7699 -0.9292 H 1 UNK 0.0659
128 H55 8.8743 -14.2841 -1.6264 H 1 UNK 0.0787
129 H56 9.6918 -15.2807 1.0878 H 1 UNK 0.0632
130 H57 8.0860 -12.8500 0.2638 H 1 UNK 0.0256
131 H58 8.5747 -13.2278 1.8983 H 1 UNK 0.0256
132 H59 7.4381 -14.2610 1.0653 H 1 UNK 0.0256
133 H60 13.8153 -17.3647 -1.5548 H 1 UNK 0.0524
134 H61 12.1253 -17.5086 -1.1351 H 1 UNK 0.0524
135 H62 13.1735 -16.4729 -0.1962 H 1 UNK 0.0524
136 H63 9.7676 -15.5649 -3.4248 H 1 UNK 0.2101
137 H64 3.1795 -20.8611 1.0095 H 1 UNK 0.2923
138 H65 6.3172 -15.9612 -1.7714 H 1 UNK 0.2922
139 H66 8.7099 -18.9102 1.3663 H 1 UNK 0.0311
140 H67 7.8079 -20.2246 2.0792 H 1 UNK 0.0311
141 H68 7.6700 -17.3326 2.9563 H 1 UNK 0.0233
142 H69 8.5095 -18.6064 3.8083 H 1 UNK 0.0233
143 H70 6.7681 -18.6477 3.6706 H 1 UNK 0.0233
144 H71 20.3814 -7.2894 -1.7433 H 1 UNK 0.0275
145 H72 19.1361 -8.5059 -1.8927 H 1 UNK 0.0275
146 H73 20.8022 -8.9838 -1.6719 H 1 UNK 0.0275
@<TRIPOS>BOND
1 1 2 1
2 1 5 1
3 37 1 1
4 2 39 1
5 4 3 1
6 3 8 1
7 5 4 1
8 4 7 1
9 5 6 1
10 8 9 1
11 9 10 2
12 9 11 1
13 11 12 1
14 11 13 1
15 22 14 1
16 14 15 1
17 14 16 2
18 16 18 1
19 19 17 1
20 18 19 1
21 19 41 1
22 25 20 1
23 20 21 1
24 20 22 2
25 23 44 1
26 23 24 1
27 24 26 2
28 25 23 1
29 25 37 1
30 26 72 1
31 26 27 1
32 27 35 1
33 27 28 1
34 28 29 1
35 29 30 2
36 30 31 1
37 31 32 2
38 32 36 1
39 17 33 1
40 33 32 1
41 33 34 2
42 36 46 1
43 39 38 1
44 39 3 1
45 39 40 1
46 41 42 1
47 41 43 1
48 44 45 1
49 46 47 1
50 47 48 1
51 47 52 1
52 48 49 1
53 48 54 1
54 49 50 1
55 49 56 1
56 50 51 1
57 50 57 1
58 51 52 1
59 51 53 1
60 54 55 1
61 57 58 1
62 58 59 1
63 58 60 2
64 59 61 ar
65 59 65 ar
66 61 62 ar
67 61 70 1
68 62 63 ar
69 62 66 1
70 63 64 ar
71 63 67 1
72 64 65 ar
73 64 68 1
74 65 69 1
75 70 71 1
76 1 73 1
77 3 74 1
78 4 75 1
79 5 76 1
80 6 77 1
81 7 78 1
82 11 79 1
83 12 80 1
84 12 81 1
85 12 82 1
86 13 83 1
87 13 84 1
88 13 85 1
89 15 86 1
90 15 87 1
91 15 88 1
92 16 89 1
93 18 90 1
94 18 91 1
95 19 92 1
96 21 93 1
97 21 94 1
98 21 95 1
99 22 96 1
100 23 97 1
101 24 98 1
102 25 99 1
103 27 100 1
104 28 101 1
105 28 102 1
106 29 103 1
107 30 104 1
108 31 105 1
109 35 106 1
110 36 107 1
111 36 108 1
112 38 109 1
113 38 110 1
114 38 111 1
115 40 112 1
116 40 113 1
117 40 114 1
118 41 115 1
119 42 116 1
120 43 117 1
121 43 118 1
122 43 119 1
123 44 120 1
124 44 121 1
125 45 122 1
126 45 123 1
127 45 124 1
128 47 125 1
129 48 126 1
130 49 127 1
131 50 128 1
132 51 129 1
133 53 130 1
134 53 131 1
135 53 132 1
136 55 133 1
137 55 134 1
138 55 135 1
139 56 136 1
140 67 137 1
141 69 138 1
142 70 139 1
143 70 140 1
144 71 141 1
145 71 142 1
146 71 143 1
147 72 144 1
148 72 145 1
149 72 146 1
@<TRIPOS>MOLECULE
FDBD01552
43 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 1.3386 0.3610 -0.2656 N.4 1 UNK -0.1108
2 N1 1.0005 0.0271 -1.5227 N.4 1 UNK -0.1695
3 N2 -2.4702 1.2092 1.2987 N.4 1 UNK -0.3446
4 N3 2.3181 3.9805 -0.3313 N.1 1 UNK -0.1963
5 N4 -5.3145 -1.1437 -0.3434 N.4 1 UNK -0.1940
6 N5 -4.8109 0.5396 1.3080 N.3 1 UNK -0.1765
7 C 3.5603 -0.7941 -0.0630 C.3 1 UNK 0.0247
8 C1 5.0258 -0.7067 0.3514 C.3 1 UNK -0.0440
9 C2 3.0346 -1.9100 0.8344 C.3 1 UNK -0.0440
10 C3 2.8105 0.5153 0.1080 C.3 1 UNK 0.1990
11 C4 5.4450 -2.1613 0.5397 C.3 1 UNK -0.0526
12 C5 4.1623 -2.9369 0.8448 C.3 1 UNK -0.0526
13 C6 3.4946 1.6529 -0.6863 C.3 1 UNK 0.0994
14 C7 0.2708 0.5273 0.5666 C.3 1 UNK 0.2070
15 C8 -0.8434 0.2855 -0.1994 C.3 1 UNK 0.0859
16 C9 2.8361 2.9542 -0.4882 C.1 1 UNK 0.0692
17 C10 -0.3337 -0.0174 -1.4763 C.3 1 UNK 0.0752
18 C11 -2.1850 0.3530 0.2906 C.3 1 UNK 0.0703
19 C12 -3.1990 -0.4396 -0.2453 C.3 1 UNK 0.0967
20 C13 -4.4645 -0.2905 0.3088 C.3 1 UNK 0.3139
21 C14 -3.3068 -1.4198 -1.2648 C.3 1 UNK 0.0191
22 C15 -4.6211 -1.8350 -1.3034 C.3 1 UNK 0.1722
23 C16 -3.7481 1.2492 1.7387 C.3 1 UNK 0.1003
24 H 1.5922 -0.1433 -2.2909 H 1 UNK 0.2359
25 H1 -1.7743 1.7809 1.6964 H 1 UNK 0.1668
26 H2 -6.2750 -1.2450 -0.1525 H 1 UNK 0.4545
27 H3 3.4292 -0.9957 -1.1056 H 1 UNK 0.0366
28 H4 5.1305 -0.1597 1.2650 H 1 UNK 0.0270
29 H5 5.6276 -0.1955 -0.3707 H 1 UNK 0.0270
30 H6 2.1387 -2.3330 0.4302 H 1 UNK 0.0270
31 H7 2.7823 -1.5653 1.8154 H 1 UNK 0.0270
32 H8 2.8441 0.7862 1.1426 H 1 UNK 0.1104
33 H9 6.1333 -2.2468 1.3545 H 1 UNK 0.0265
34 H10 5.9343 -2.5429 -0.3320 H 1 UNK 0.0265
35 H11 3.9924 -3.6827 0.0966 H 1 UNK 0.0265
36 H12 4.2244 -3.4399 1.7872 H 1 UNK 0.0265
37 H13 3.4664 1.4092 -1.7278 H 1 UNK 0.0485
38 H14 4.4996 1.7396 -0.3294 H 1 UNK 0.0485
39 H15 0.2950 0.7824 1.5663 H 1 UNK 0.1407
40 H16 -0.9267 -0.2488 -2.2886 H 1 UNK 0.0871
41 H17 -2.5414 -1.7601 -1.8676 H 1 UNK 0.0686
42 H18 -5.0144 -2.5427 -1.9433 H 1 UNK 0.1376
43 H19 -3.9353 1.9118 2.5074 H 1 UNK 0.1029
@<TRIPOS>BOND
1 1 2 1
2 1 10 1
3 1 14 1
4 2 17 1
5 3 18 1
6 3 23 1
7 4 16 3
8 5 20 1
9 5 22 1
10 6 20 1
11 6 23 1
12 7 8 1
13 7 9 1
14 7 10 1
15 8 11 1
16 9 12 1
17 10 13 1
18 11 12 1
19 13 16 1
20 14 15 1
21 15 17 1
22 15 18 1
23 18 19 1
24 19 20 1
25 19 21 1
26 21 22 1
27 2 24 1
28 3 25 1
29 5 26 1
30 7 27 1
31 8 28 1
32 8 29 1
33 9 30 1
34 9 31 1
35 10 32 1
36 11 33 1
37 11 34 1
38 12 35 1
39 12 36 1
40 13 37 1
41 13 38 1
42 14 39 1
43 17 40 1
44 21 41 1
45 22 42 1
46 23 43 1
@<TRIPOS>MOLECULE
FDBD01553
52 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 6.2341 -0.4024 -2.0936 Cl 1 UNK -0.0835
2 S 0.1148 -3.7525 1.0392 S.O2 1 UNK 0.0432
3 F -2.5441 -0.8745 1.3714 F 1 UNK -0.2027
4 F1 -2.8240 0.2483 -3.2314 F 1 UNK -0.2046
5 O 0.1998 -4.9027 1.9197 O.2 1 UNK -0.1552
6 O1 0.8653 -3.7162 -0.2003 O.2 1 UNK -0.1552
7 O2 -4.3678 1.3496 -0.9942 O.2 1 UNK -0.2862
8 N -1.5483 -3.4004 0.7627 N.3 1 UNK -0.2178
9 N1 -2.0942 3.6579 1.6923 N.4 1 UNK -0.1950
10 N2 0.3144 3.6944 1.6632 N.4 1 UNK -0.3079
11 C -1.0961 2.1704 0.3588 C.3 1 UNK 0.0822
12 C1 -2.5030 2.0103 0.2538 C.3 1 UNK 0.1008
13 C2 0.5809 -2.3308 2.0014 C.3 1 UNK 0.0845
14 C3 -0.8745 3.2051 1.2630 C.3 1 UNK 0.2894
15 C4 2.0480 -2.3853 2.3943 C.3 1 UNK -0.0347
16 C5 -2.6955 -0.2839 -0.9196 C.3 1 UNK 0.0946
17 C6 -1.8775 -2.4594 -0.2594 C.3 1 UNK 0.0837
18 C7 -3.2317 1.0731 -0.5525 C.2 1 UNK 0.2052
19 C8 0.0317 1.5564 -0.2096 C.3 1 UNK -0.0367
20 C9 -3.0912 2.9389 1.0853 C.3 1 UNK 0.1829
21 C10 1.2883 2.0245 0.1703 C.3 1 UNK -0.0009
22 C11 -2.3747 -1.2012 0.0811 C.3 1 UNK 0.1592
23 C12 -2.5192 -0.6246 -2.2607 C.3 1 UNK 0.1371
24 C13 -1.7009 -2.7999 -1.6006 C.3 1 UNK -0.0338
25 C14 2.4882 1.4353 -0.3783 C.3 1 UNK -0.0164
26 C15 1.3644 3.0665 1.0846 C.3 1 UNK 0.0151
27 C16 2.4439 -1.1817 3.2331 C.3 1 UNK -0.0637
28 C17 -2.0220 -1.8826 -2.6012 C.3 1 UNK -0.0238
29 C18 2.4967 0.0924 -0.7553 C.3 1 UNK -0.0526
30 C19 3.6382 2.2101 -0.5312 C.3 1 UNK -0.0526
31 C20 3.6549 -0.4759 -1.2858 C.3 1 UNK -0.0428
32 C21 4.7964 1.6416 -1.0614 C.3 1 UNK -0.0428
33 C22 4.8048 0.2989 -1.4388 C.3 1 UNK 0.0410
34 H -2.2527 -3.8361 1.2949 H 1 UNK 0.1734
35 H1 -2.2334 4.3880 2.3380 H 1 UNK 0.4544
36 H2 0.4098 4.4315 2.3089 H 1 UNK 0.1709
37 H3 -0.0164 -2.2996 2.8886 H 1 UNK 0.0518
38 H4 0.4232 -1.4550 1.4072 H 1 UNK 0.0518
39 H5 2.6454 -2.4025 1.5068 H 1 UNK 0.0279
40 H6 2.2073 -3.2683 2.9772 H 1 UNK 0.0279
41 H7 -0.0667 0.7837 -0.8866 H 1 UNK 0.0633
42 H8 -4.1051 3.0700 1.2263 H 1 UNK 0.1384
43 H9 -1.3327 -3.7305 -1.8525 H 1 UNK 0.0638
44 H10 2.3079 3.3920 1.3470 H 1 UNK 0.0815
45 H11 2.2917 -0.2867 2.6668 H 1 UNK 0.0230
46 H12 3.4757 -1.2604 3.5052 H 1 UNK 0.0230
47 H13 1.8431 -1.1504 4.1180 H 1 UNK 0.0230
48 H14 -1.8917 -2.1347 -3.5934 H 1 UNK 0.0647
49 H15 1.6461 -0.4808 -0.6417 H 1 UNK 0.0624
50 H16 3.6320 3.2036 -0.2521 H 1 UNK 0.0624
51 H17 3.6611 -1.4694 -1.5650 H 1 UNK 0.0632
52 H18 5.6472 2.2146 -1.1744 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 33 1
2 2 5 2
3 2 6 2
4 2 8 1
5 2 13 1
6 3 22 1
7 4 23 1
8 7 18 2
9 8 17 1
10 9 14 1
11 9 20 1
12 10 14 1
13 10 26 1
14 11 12 1
15 11 14 1
16 11 19 1
17 12 18 1
18 12 20 1
19 13 15 1
20 15 27 1
21 16 18 1
22 16 22 1
23 16 23 1
24 17 22 1
25 17 24 1
26 19 21 1
27 21 25 1
28 21 26 1
29 23 28 1
30 24 28 1
31 25 29 1
32 25 30 1
33 29 31 1
34 30 32 1
35 31 33 1
36 32 33 1
37 8 34 1
38 9 35 1
39 10 36 1
40 13 37 1
41 13 38 1
42 15 39 1
43 15 40 1
44 19 41 1
45 20 42 1
46 24 43 1
47 26 44 1
48 27 45 1
49 27 46 1
50 27 47 1
51 28 48 1
52 29 49 1
53 30 50 1
54 31 51 1
55 32 52 1
@<TRIPOS>MOLECULE
FDBD01554
65 69 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.3526 -0.1237 -2.1240 O.2 1 UNK -0.2065
2 O1 -1.8301 3.6619 0.2206 O.2 1 UNK -0.1526
3 N 4.3814 0.3469 0.3380 N.3 1 UNK -0.2568
4 N1 2.2371 0.2603 -0.6753 N.4 1 UNK -0.1355
5 N2 6.0618 -2.7925 1.4882 N.4 1 UNK 0.2218
6 N3 2.5801 1.9107 0.7837 N.4 1 UNK -0.2292
7 N4 0.3434 2.9198 0.5938 N.am 1 UNK -0.0524
8 N5 -1.1146 1.7702 -0.9613 N.am 1 UNK -0.0230
9 N6 -3.3855 -0.4783 -1.1310 N.3 1 UNK -0.2262
10 N7 -4.1215 1.4675 0.0850 N.3 1 UNK -0.2308
11 C 5.7335 -1.6945 0.5813 C.3 1 UNK -0.0081
12 C1 4.6361 -0.8156 1.1982 C.3 1 UNK 0.0615
13 C2 6.9927 -0.8783 0.2748 C.3 1 UNK -0.0069
14 C3 6.6462 0.3155 -0.6115 C.3 1 UNK -0.0319
15 C4 5.5539 1.1721 0.0224 C.3 1 UNK 0.0192
16 C5 3.1136 0.8634 0.1895 C.3 1 UNK 0.3612
17 C6 1.0736 0.9731 -0.6243 C.3 1 UNK 0.4162
18 C7 1.3107 1.9767 0.2751 C.3 1 UNK 0.3733
19 C8 2.4932 -0.9076 -1.4883 C.3 1 UNK 0.2156
20 C9 -0.1580 0.7835 -1.3196 C.2 1 UNK 0.4961
21 C10 -0.9303 2.8501 -0.0241 C.2 1 UNK 0.6681
22 C11 -2.4192 1.6820 -1.6091 C.3 1 UNK 0.2165
23 C12 0.6436 3.9700 1.5590 C.3 1 UNK 0.1458
24 C13 2.1452 -2.1481 -0.7898 C.1 1 UNK -0.0317
25 C14 -3.3781 0.8311 -0.8278 C.3 1 UNK 0.1958
26 C15 -4.2420 -1.2466 -0.4353 C.3 1 UNK 0.0750
27 C16 -4.9676 0.6694 0.7630 C.3 1 UNK 0.0496
28 C17 -5.0791 -0.7020 0.5521 C.3 1 UNK 0.0214
29 C18 1.8603 -3.1650 -0.2182 C.1 1 UNK -0.0995
30 C19 -4.3251 -2.6160 -0.6749 C.3 1 UNK -0.0356
31 C20 -5.9707 -1.5150 1.2732 C.3 1 UNK -0.0509
32 C21 -5.8030 1.3722 1.7850 C.3 1 UNK -0.0216
33 C22 1.5131 -4.4017 0.4801 C.3 1 UNK -0.0024
34 C23 -5.2091 -3.4312 0.0381 C.3 1 UNK -0.0597
35 C24 -6.0330 -2.8804 1.0133 C.3 1 UNK -0.0610
36 H 5.2194 -3.3318 1.6882 H 1 UNK 0.1997
37 H1 6.4379 -2.4144 2.3577 H 1 UNK 0.1997
38 H2 6.7573 -3.3976 1.0517 H 1 UNK 0.1997
39 H3 2.9988 2.5097 1.4434 H 1 UNK 0.1787
40 H4 5.3614 -2.0913 -0.3401 H 1 UNK 0.0865
41 H5 3.7372 -1.3877 1.2962 H 1 UNK 0.0522
42 H6 4.9572 -0.4767 2.1610 H 1 UNK 0.0522
43 H7 7.7019 -1.4996 -0.2310 H 1 UNK 0.0321
44 H8 7.4088 -0.5211 1.1936 H 1 UNK 0.0321
45 H9 6.3038 -0.0415 -1.5603 H 1 UNK 0.0282
46 H10 7.5234 0.9166 -0.7299 H 1 UNK 0.0282
47 H11 5.9284 1.6131 0.9225 H 1 UNK 0.0466
48 H12 5.2664 1.9378 -0.6674 H 1 UNK 0.0466
49 H13 3.5329 -0.9325 -1.7399 H 1 UNK 0.1181
50 H14 1.8849 -0.8400 -2.3660 H 1 UNK 0.1181
51 H15 -2.2935 1.2561 -2.5826 H 1 UNK 0.1115
52 H16 -2.8264 2.6697 -1.6686 H 1 UNK 0.1115
53 H17 1.6474 3.8546 1.9110 H 1 UNK 0.0990
54 H18 -0.0339 3.9003 2.3842 H 1 UNK 0.0990
55 H19 0.5376 4.9261 1.0903 H 1 UNK 0.0990
56 H20 -3.7198 -3.0390 -1.3958 H 1 UNK 0.0639
57 H21 -6.5792 -1.0990 1.9955 H 1 UNK 0.0625
58 H22 -5.5628 2.4149 1.7862 H 1 UNK 0.0293
59 H23 -5.6053 0.9595 2.7522 H 1 UNK 0.0293
60 H24 -6.8386 1.2450 1.5478 H 1 UNK 0.0293
61 H25 2.3407 -5.0787 0.4393 H 1 UNK 0.0362
62 H26 0.6623 -4.8496 0.0106 H 1 UNK 0.0362
63 H27 1.2822 -4.1818 1.5015 H 1 UNK 0.0362
64 H28 -5.2502 -4.4432 -0.1597 H 1 UNK 0.0618
65 H29 -6.6863 -3.4803 1.5408 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 20 2
2 2 21 2
3 3 12 1
4 3 15 1
5 3 16 1
6 4 16 1
7 4 17 1
8 4 19 1
9 5 11 1
10 6 16 1
11 6 18 1
12 7 18 1
13 7 21 am
14 7 23 1
15 8 20 am
16 8 21 am
17 8 22 1
18 9 25 1
19 9 26 1
20 10 25 1
21 10 27 1
22 11 12 1
23 11 13 1
24 13 14 1
25 14 15 1
26 17 18 1
27 17 20 1
28 19 24 1
29 22 25 1
30 24 29 3
31 26 28 1
32 26 30 1
33 27 28 1
34 27 32 1
35 28 31 1
36 29 33 1
37 30 34 1
38 31 35 1
39 34 35 1
40 5 36 1
41 5 37 1
42 5 38 1
43 6 39 1
44 11 40 1
45 12 41 1
46 12 42 1
47 13 43 1
48 13 44 1
49 14 45 1
50 14 46 1
51 15 47 1
52 15 48 1
53 19 49 1
54 19 50 1
55 22 51 1
56 22 52 1
57 23 53 1
58 23 54 1
59 23 55 1
60 30 56 1
61 31 57 1
62 32 58 1
63 32 59 1
64 32 60 1
65 33 61 1
66 33 62 1
67 33 63 1
68 34 64 1
69 35 65 1
@<TRIPOS>MOLECULE
FDBD01555
68 68 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 5.4455 -4.3040 -1.8929 C.2 1 UNK 0.3997
2 C1 6.9013 -4.0816 -2.1829 C.3 1 UNK 0.0725
3 H 7.3101 -4.9652 -2.6268 H 1 UNK 0.0934
4 H1 7.0066 -3.2558 -2.8551 H 1 UNK 0.0934
5 N 7.6234 -3.7895 -0.9358 N.4 1 UNK 0.2574
6 H2 7.1999 -4.3112 -0.1684 H 1 UNK 0.2050
7 C2 7.5179 -2.3541 -0.6272 C.3 1 UNK 0.0725
8 H3 8.4878 -1.9035 -0.6597 H 1 UNK 0.0934
9 H4 6.8867 -1.8770 -1.3476 H 1 UNK 0.0934
10 C3 6.9273 -2.1949 0.7455 C.2 1 UNK 0.3997
11 O 7.4072 -2.8850 1.6829 O.co2 1 UNK -0.2403
12 O1 5.9765 -1.3817 0.8914 O.co2 1 UNK -0.2403
13 C4 9.0270 -4.2257 -1.0361 C.3 1 UNK 0.0252
14 H5 9.4641 -3.7716 -1.9007 H 1 UNK 0.0908
15 C5 9.8357 -3.7732 0.2017 C.3 1 UNK 0.0205
16 H6 9.8451 -2.7033 0.2122 H 1 UNK 0.0370
17 H7 9.3704 -4.1696 1.0799 H 1 UNK 0.0370
18 C6 11.2846 -4.2513 0.1561 C.ar 1 UNK -0.0416
19 C7 11.9591 -4.5137 1.3536 C.ar 1 UNK -0.0549
20 H8 11.4791 -4.3669 2.2553 H 1 UNK 0.0621
21 C8 13.2770 -4.9727 1.3360 C.ar 1 UNK -0.0197
22 H9 13.7701 -5.1553 2.2240 H 1 UNK 0.0654
23 C9 13.9303 -5.1856 0.1202 C.ar 1 UNK 0.1205
24 O2 15.2412 -5.6668 0.1194 O.3 1 UNK -0.4922
25 C10 15.8440 -5.7894 -1.1743 C.3 1 UNK 0.0868
26 H10 15.2464 -6.4310 -1.7876 H 1 UNK 0.0694
27 H11 15.9115 -4.8235 -1.6297 H 1 UNK 0.0694
28 C11 17.2550 -6.3873 -1.0265 C.3 1 UNK -0.0307
29 H12 17.1871 -7.3533 -0.5715 H 1 UNK 0.0262
30 H13 17.7065 -6.4789 -1.9922 H 1 UNK 0.0262
31 H14 17.8520 -5.7452 -0.4131 H 1 UNK 0.0262
32 C12 13.2587 -4.9132 -1.0773 C.ar 1 UNK -0.0197
33 H15 13.7360 -5.0686 -1.9790 H 1 UNK 0.0654
34 C13 11.9471 -4.4325 -1.0608 C.ar 1 UNK -0.0549
35 H16 11.4675 -4.2112 -1.9474 H 1 UNK 0.0621
36 C14 9.0871 -5.7600 -1.1837 C.3 1 UNK 0.0132
37 H17 10.1068 -6.0605 -1.3057 H 1 UNK 0.0871
38 H18 8.5157 -6.0560 -2.0386 H 1 UNK 0.0871
39 N1 8.5353 -6.4051 0.0175 N.4 1 UNK 0.2510
40 H19 8.6559 -5.7777 0.8126 H 1 UNK 0.2044
41 C15 9.2376 -7.6684 0.2902 C.3 1 UNK 0.0719
42 H20 8.7217 -8.1908 1.0685 H 1 UNK 0.0934
43 H21 9.2565 -8.2605 -0.6009 H 1 UNK 0.0934
44 C16 10.6460 -7.4000 0.7354 C.2 1 UNK 0.3997
45 O3 10.8623 -7.2413 1.9652 O.co2 1 UNK -0.2403
46 O4 11.5397 -7.3518 -0.1501 O.co2 1 UNK -0.2403
47 C17 7.1098 -6.6881 -0.1962 C.3 1 UNK 0.0100
48 H22 6.9386 -7.7382 -0.0825 H 1 UNK 0.0868
49 H23 6.8311 -6.3804 -1.1824 H 1 UNK 0.0868
50 C18 6.2619 -5.9220 0.8362 C.3 1 UNK 0.0104
51 H24 6.5133 -4.8823 0.8095 H 1 UNK 0.0868
52 H25 6.4566 -6.3060 1.8158 H 1 UNK 0.0868
53 N2 4.8380 -6.0966 0.5125 N.4 1 UNK 0.2550
54 H26 4.7125 -5.9253 -0.4851 H 1 UNK 0.2047
55 C19 4.4048 -7.4712 0.8061 C.3 1 UNK 0.0722
56 H27 5.2591 -8.1093 0.8956 H 1 UNK 0.0934
57 H28 3.8584 -7.4869 1.7260 H 1 UNK 0.0934
58 C20 3.5246 -7.9529 -0.3114 C.2 1 UNK 0.3997
59 O5 2.2870 -8.0463 -0.0933 O.co2 1 UNK -0.2403
60 O6 4.0669 -8.2394 -1.4114 O.co2 1 UNK -0.2403
61 C21 4.0190 -5.1313 1.2611 C.3 1 UNK 0.0722
62 H29 4.4557 -4.1587 1.1701 H 1 UNK 0.0934
63 H30 3.9836 -5.4213 2.2904 H 1 UNK 0.0934
64 C22 2.6216 -5.0950 0.7071 C.2 1 UNK 0.3997
65 O7 2.4672 -4.7543 -0.4953 O.co2 1 UNK -0.2403
66 O8 1.6742 -5.4142 1.4746 O.co2 1 UNK -0.2403
67 O9 4.7929 -3.3730 -1.3483 O.co2 1 UNK -0.2403
68 O10 4.9475 -5.4146 -2.2161 O.co2 1 UNK -0.2403
@<TRIPOS>BOND
1 1 68 ar
2 1 67 ar
3 2 1 1
4 5 2 1
5 64 66 ar
6 61 64 1
7 64 65 ar
8 53 61 1
9 53 55 1
10 55 58 1
11 50 53 1
12 58 60 ar
13 58 59 ar
14 47 50 1
15 39 47 1
16 36 39 1
17 39 41 1
18 13 36 1
19 13 5 1
20 13 15 1
21 5 7 1
22 7 10 1
23 10 12 ar
24 10 11 ar
25 41 44 1
26 44 46 ar
27 44 45 ar
28 15 18 1
29 18 34 ar
30 18 19 ar
31 34 32 ar
32 32 23 ar
33 23 21 ar
34 23 24 1
35 21 19 ar
36 24 25 1
37 25 28 1
38 2 4 1
39 2 3 1
40 61 63 1
41 61 62 1
42 55 57 1
43 55 56 1
44 53 54 1
45 50 52 1
46 50 51 1
47 47 49 1
48 47 48 1
49 39 40 1
50 36 38 1
51 36 37 1
52 13 14 1
53 5 6 1
54 7 9 1
55 7 8 1
56 41 43 1
57 41 42 1
58 15 17 1
59 15 16 1
60 34 35 1
61 32 33 1
62 21 22 1
63 19 20 1
64 25 27 1
65 25 26 1
66 28 31 1
67 28 30 1
68 28 29 1
@<TRIPOS>MOLECULE
FDBD01556
58 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.9428 -3.1565 0.3990 O.3 1 UNK -0.4649
2 O1 1.1737 -2.0443 -1.4704 O.2 1 UNK -0.2509
3 C -1.5123 -2.3382 -0.6570 C.3 1 UNK -0.0395
4 C1 -2.8762 -2.6635 -0.0466 C.3 1 UNK -0.0343
5 C2 -0.3773 -2.9137 0.1890 C.3 1 UNK 0.0452
6 C3 -3.9962 -2.1328 -0.8922 C.2 1 UNK -0.0876
7 C4 -4.5533 -0.9248 -0.7187 C.2 1 UNK -0.0842
8 C5 -4.1247 0.0454 0.3432 C.3 1 UNK -0.0165
9 C6 0.9790 -2.6379 -0.4186 C.2 1 UNK 0.3071
10 C7 -4.3555 1.4679 -0.0803 C.2 1 UNK -0.0839
11 C8 -1.9225 2.2183 0.1811 C.3 1 UNK -0.0165
12 C9 -3.3835 2.3924 -0.1427 C.2 1 UNK -0.0839
13 C10 0.3349 0.8083 1.5809 C.3 1 UNK -0.0165
14 C11 -1.5425 2.4661 1.6121 C.2 1 UNK -0.0839
15 C12 -0.5359 1.8383 2.2388 C.2 1 UNK -0.0839
16 C13 2.6012 2.4932 0.5426 C.3 1 UNK -0.0165
17 C14 3.2913 -2.9717 -0.0436 C.3 1 UNK 0.0896
18 C15 1.7160 0.8014 2.1675 C.2 1 UNK -0.0839
19 C16 2.7271 1.5525 1.7049 C.2 1 UNK -0.0839
20 C17 3.6058 2.1850 -0.5292 C.2 1 UNK -0.0842
21 C18 1.8636 1.9075 -2.3130 C.3 1 UNK -0.0376
22 C19 3.2735 1.9240 -1.8024 C.2 1 UNK -0.0879
23 C20 4.2313 -3.5982 0.9641 C.3 1 UNK -0.0306
24 C21 1.4396 3.2813 -2.8086 C.3 1 UNK -0.0618
25 H -1.4003 -1.2757 -0.7150 H 1 UNK 0.0273
26 H1 -1.4641 -2.7763 -1.6320 H 1 UNK 0.0273
27 H2 -2.9359 -2.2227 0.9265 H 1 UNK 0.0307
28 H3 -2.9736 -3.7275 0.0113 H 1 UNK 0.0307
29 H4 -0.5102 -3.9723 0.2709 H 1 UNK 0.0378
30 H5 -0.4105 -2.4436 1.1496 H 1 UNK 0.0378
31 H6 -4.3588 -2.7313 -1.6507 H 1 UNK 0.0569
32 H7 -5.3200 -0.6469 -1.3512 H 1 UNK 0.0572
33 H8 -3.0821 -0.0934 0.5397 H 1 UNK 0.0350
34 H9 -4.7076 -0.1408 1.2209 H 1 UNK 0.0350
35 H10 -5.3141 1.7504 -0.3376 H 1 UNK 0.0572
36 H11 -1.3664 2.8982 -0.4299 H 1 UNK 0.0350
37 H12 -1.7012 1.1885 -0.0070 H 1 UNK 0.0350
38 H13 -3.6718 3.3348 -0.4491 H 1 UNK 0.0572
39 H14 0.4021 1.0261 0.5354 H 1 UNK 0.0350
40 H15 -0.1033 -0.1545 1.7416 H 1 UNK 0.0350
41 H16 -2.0881 3.1608 2.1457 H 1 UNK 0.0572
42 H17 -0.3506 2.0764 3.2257 H 1 UNK 0.0572
43 H18 2.7574 3.4940 0.8874 H 1 UNK 0.0350
44 H19 1.6221 2.3809 0.1258 H 1 UNK 0.0350
45 H20 3.5010 -1.9258 -0.1278 H 1 UNK 0.0694
46 H21 3.4248 -3.4348 -0.9989 H 1 UNK 0.0694
47 H22 1.8988 0.1832 2.9734 H 1 UNK 0.0572
48 H23 3.6429 1.4791 2.1749 H 1 UNK 0.0572
49 H24 4.6054 2.1733 -0.2730 H 1 UNK 0.0572
50 H25 1.2098 1.6053 -1.5217 H 1 UNK 0.0305
51 H26 1.8089 1.2212 -3.1321 H 1 UNK 0.0305
52 H27 4.0337 1.7225 -2.4706 H 1 UNK 0.0569
53 H28 4.0943 -3.1321 1.9175 H 1 UNK 0.0262
54 H29 5.2424 -3.4610 0.6420 H 1 UNK 0.0262
55 H30 4.0216 -4.6443 1.0451 H 1 UNK 0.0262
56 H31 1.4881 3.9822 -2.0016 H 1 UNK 0.0233
57 H32 0.4370 3.2330 -3.1793 H 1 UNK 0.0233
58 H33 2.0954 3.5953 -3.5936 H 1 UNK 0.0233
@<TRIPOS>BOND
1 1 9 1
2 1 17 1
3 2 9 2
4 3 4 1
5 3 5 1
6 4 6 1
7 5 9 1
8 6 7 2
9 7 8 1
10 8 10 1
11 10 12 2
12 11 12 1
13 11 14 1
14 13 15 1
15 13 18 1
16 14 15 2
17 16 19 1
18 16 20 1
19 17 23 1
20 18 19 2
21 20 22 2
22 21 22 1
23 21 24 1
24 3 25 1
25 3 26 1
26 4 27 1
27 4 28 1
28 5 29 1
29 5 30 1
30 6 31 1
31 7 32 1
32 8 33 1
33 8 34 1
34 10 35 1
35 11 36 1
36 11 37 1
37 12 38 1
38 13 39 1
39 13 40 1
40 14 41 1
41 15 42 1
42 16 43 1
43 16 44 1
44 17 45 1
45 17 46 1
46 18 47 1
47 19 48 1
48 20 49 1
49 21 50 1
50 21 51 1
51 22 52 1
52 23 53 1
53 23 54 1
54 23 55 1
55 24 56 1
56 24 57 1
57 24 58 1
@<TRIPOS>MOLECULE
FDBD01557
110 113 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 4.0060 -9.0310 -0.7685 C.3 1 UNK 0.0461
2 C1 5.1374 -9.0159 0.2184 C.2 1 UNK 0.2588
3 N 6.2481 -9.6908 -0.1376 N.am 1 UNK -0.2996
4 C2 7.3862 -9.7188 0.7672 C.3 1 UNK 0.0998
5 C3 8.4837 -10.5874 0.2173 C.2 1 UNK 0.2340
6 N1 9.6041 -10.6592 0.9611 N.am 1 UNK -0.3025
7 C4 10.7298 -11.4295 0.4659 C.3 1 UNK 0.0996
8 C5 11.9918 -10.6193 0.5664 C.2 1 UNK 0.2340
9 N2 13.0991 -11.1641 0.0261 N.am 1 UNK -0.3022
10 C6 14.3417 -10.4164 0.0806 C.3 1 UNK 0.1034
11 C7 15.5305 -11.3208 -0.0893 C.2 1 UNK 0.2342
12 N3 16.7280 -10.7361 0.1077 N.am 1 UNK -0.3040
13 C8 17.9513 -11.4924 -0.0766 C.3 1 UNK 0.0847
14 C9 19.1059 -10.5885 0.2587 C.2 1 UNK 0.1868
15 N4 2.7606 -9.4447 -0.1052 N.4 1 UNK 0.2450
16 C10 19.1827 -10.0728 1.6656 C.3 1 UNK 0.1492
17 C11 1.6134 -9.1312 -0.9726 C.3 1 UNK -0.0073
18 C12 0.3132 -9.6025 -0.2899 C.3 1 UNK 0.0878
19 O 0.3809 -11.0111 -0.0311 O.3 1 UNK -0.3693
20 C13 1.4690 -11.3040 0.8554 C.3 1 UNK 0.0878
21 C14 2.8008 -10.8846 0.2008 C.3 1 UNK -0.0073
22 O1 19.9504 -10.2763 -0.5651 O.2 1 UNK -0.2923
23 O2 15.3825 -12.4959 -0.3854 O.2 1 UNK -0.2738
24 O3 11.9772 -9.5270 1.1116 O.2 1 UNK -0.2738
25 O4 8.3385 -11.1704 -0.8455 O.2 1 UNK -0.2738
26 O5 5.0127 -8.4124 1.2722 O.2 1 UNK -0.2699
27 C15 14.3331 -9.3087 -0.9938 C.3 1 UNK -0.0007
28 C16 7.9338 -8.2953 0.9987 C.3 1 UNK -0.0220
29 C17 18.0480 -11.9912 -1.5327 C.3 1 UNK -0.0251
30 C18 10.8555 -12.7378 1.2703 C.3 1 UNK -0.0236
31 O6 20.3629 -10.2734 2.3958 O.3 1 UNK -0.3605
32 C19 19.4212 -11.2766 2.6711 C.3 1 UNK 0.0847
33 C20 15.5717 -8.4321 -0.8426 C.ar 1 UNK -0.0451
34 C21 8.2940 -7.6400 -0.3482 C.3 1 UNK -0.0255
35 C22 7.6812 -6.2460 -0.4095 C.ar 1 UNK -0.0473
36 C23 8.4957 -5.1215 -0.2545 C.ar 1 UNK -0.0586
37 C24 7.9359 -3.8422 -0.3043 C.ar 1 UNK -0.0615
38 C25 6.5619 -3.6885 -0.5072 C.ar 1 UNK -0.0617
39 C26 5.7487 -4.8137 -0.6661 C.ar 1 UNK -0.0615
40 C27 6.3084 -6.0932 -0.6202 C.ar 1 UNK -0.0586
41 C28 16.6174 -8.5438 -1.7626 C.ar 1 UNK -0.0585
42 C29 17.7937 -7.8142 -1.5720 C.ar 1 UNK -0.0615
43 C30 17.9055 -6.9441 -0.4847 C.ar 1 UNK -0.0617
44 C31 16.8343 -6.7855 0.3986 C.ar 1 UNK -0.0615
45 C32 15.6653 -7.5295 0.2196 C.ar 1 UNK -0.0585
46 C33 11.7926 -13.7241 0.5462 C.3 1 UNK -0.0446
47 C34 11.1855 -14.1312 -0.8097 C.3 1 UNK -0.0626
48 C35 11.9898 -14.9783 1.4170 C.3 1 UNK -0.0626
49 C36 18.6652 -13.4021 -1.5583 C.3 1 UNK -0.0446
50 C37 18.6012 -13.9618 -2.9908 C.3 1 UNK -0.0626
51 C38 20.1341 -13.3464 -1.0973 C.3 1 UNK -0.0626
52 C39 18.1076 -9.1284 2.2339 C.3 1 UNK -0.0266
53 H 4.2327 -9.7191 -1.5559 H 1 UNK 0.0913
54 H1 3.8785 -8.0471 -1.1693 H 1 UNK 0.0913
55 H2 6.2887 -10.1604 -1.0019 H 1 UNK 0.1496
56 H3 7.0502 -10.1240 1.6988 H 1 UNK 0.0595
57 H4 9.6586 -10.1959 1.8281 H 1 UNK 0.1495
58 H5 10.5688 -11.6739 -0.5633 H 1 UNK 0.0594
59 H6 13.0660 -12.0522 -0.3975 H 1 UNK 0.1495
60 H7 14.4227 -9.9616 1.0458 H 1 UNK 0.0598
61 H8 16.7728 -9.7905 0.3782 H 1 UNK 0.1494
62 H9 17.9657 -12.3510 0.5618 H 1 UNK 0.0578
63 H10 2.6605 -8.9350 0.7726 H 1 UNK 0.2040
64 H11 1.7268 -9.6336 -1.9105 H 1 UNK 0.0837
65 H12 1.5681 -8.0751 -1.1387 H 1 UNK 0.0837
66 H13 -0.5184 -9.3993 -0.9318 H 1 UNK 0.0613
67 H14 0.1918 -9.0797 0.6357 H 1 UNK 0.0613
68 H15 1.4884 -12.3541 1.0597 H 1 UNK 0.0613
69 H16 1.3373 -10.7624 1.7687 H 1 UNK 0.0613
70 H17 3.6084 -11.0846 0.8737 H 1 UNK 0.0837
71 H18 2.9463 -11.4391 -0.7027 H 1 UNK 0.0837
72 H19 13.4559 -8.7072 -0.8768 H 1 UNK 0.0336
73 H20 14.3352 -9.7585 -1.9647 H 1 UNK 0.0336
74 H21 8.8093 -8.3484 1.6116 H 1 UNK 0.0291
75 H22 7.1838 -7.7067 1.4846 H 1 UNK 0.0291
76 H23 18.6643 -11.3231 -2.0973 H 1 UNK 0.0290
77 H24 17.0682 -12.0252 -1.9614 H 1 UNK 0.0290
78 H25 9.8878 -13.1823 1.3744 H 1 UNK 0.0290
79 H26 11.2628 -12.5154 2.2344 H 1 UNK 0.0290
80 H27 19.5618 -12.2730 2.3073 H 1 UNK 0.0593
81 H28 18.9383 -11.6783 3.5373 H 1 UNK 0.0593
82 H29 7.9091 -8.2353 -1.1497 H 1 UNK 0.0314
83 H30 9.3577 -7.5684 -0.4391 H 1 UNK 0.0314
84 H31 9.5102 -5.2356 -0.1033 H 1 UNK 0.0620
85 H32 8.5371 -3.0110 -0.1913 H 1 UNK 0.0618
86 H33 6.1477 -2.7438 -0.5397 H 1 UNK 0.0618
87 H34 4.7342 -4.6997 -0.8174 H 1 UNK 0.0618
88 H35 5.7087 -6.9242 -0.7418 H 1 UNK 0.0620
89 H36 16.5211 -9.1642 -2.5816 H 1 UNK 0.0620
90 H37 18.5789 -7.9179 -2.2336 H 1 UNK 0.0618
91 H38 18.7803 -6.4178 -0.3336 H 1 UNK 0.0618
92 H39 16.9067 -6.1189 1.1831 H 1 UNK 0.0618
93 H40 14.8730 -7.4126 0.8704 H 1 UNK 0.0620
94 H41 12.7370 -13.2498 0.3785 H 1 UNK 0.0296
95 H42 10.2404 -14.6064 -0.6490 H 1 UNK 0.0232
96 H43 11.8462 -14.8103 -1.3068 H 1 UNK 0.0232
97 H44 11.0482 -13.2597 -1.4151 H 1 UNK 0.0232
98 H45 11.0437 -15.4499 1.5826 H 1 UNK 0.0232
99 H46 12.4172 -14.6965 2.3566 H 1 UNK 0.0232
100 H47 12.6455 -15.6602 0.9170 H 1 UNK 0.0232
101 H48 18.1143 -14.0365 -0.8957 H 1 UNK 0.0296
102 H49 19.1537 -13.3234 -3.6482 H 1 UNK 0.0232
103 H50 17.5812 -14.0066 -3.3110 H 1 UNK 0.0232
104 H51 19.0242 -14.9445 -3.0090 H 1 UNK 0.0232
105 H52 20.6909 -12.7132 -1.7561 H 1 UNK 0.0232
106 H53 20.5505 -14.3319 -1.1132 H 1 UNK 0.0232
107 H54 20.1811 -12.9554 -0.1024 H 1 UNK 0.0232
108 H55 17.9492 -8.3179 1.5536 H 1 UNK 0.0262
109 H56 18.4337 -8.7435 3.1775 H 1 UNK 0.0262
110 H57 17.1928 -9.6675 2.3656 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 2 1
2 1 15 1
3 2 3 am
4 2 26 2
5 3 4 1
6 4 5 1
7 4 28 1
8 5 6 am
9 5 25 2
10 6 7 1
11 7 8 1
12 7 30 1
13 8 9 am
14 8 24 2
15 9 10 1
16 10 11 1
17 10 27 1
18 11 12 am
19 11 23 2
20 12 13 1
21 13 14 1
22 13 29 1
23 14 22 2
24 15 17 1
25 15 21 1
26 14 16 1
27 16 31 1
28 16 32 1
29 16 52 1
30 17 18 1
31 18 19 1
32 19 20 1
33 20 21 1
34 27 33 1
35 28 34 1
36 29 49 1
37 30 46 1
38 31 32 1
39 33 41 ar
40 33 45 ar
41 34 35 1
42 35 36 ar
43 35 40 ar
44 36 37 ar
45 37 38 ar
46 38 39 ar
47 39 40 ar
48 41 42 ar
49 42 43 ar
50 43 44 ar
51 44 45 ar
52 46 47 1
53 46 48 1
54 49 50 1
55 49 51 1
56 1 53 1
57 1 54 1
58 3 55 1
59 4 56 1
60 6 57 1
61 7 58 1
62 9 59 1
63 10 60 1
64 12 61 1
65 13 62 1
66 15 63 1
67 17 64 1
68 17 65 1
69 18 66 1
70 18 67 1
71 20 68 1
72 20 69 1
73 21 70 1
74 21 71 1
75 27 72 1
76 27 73 1
77 28 74 1
78 28 75 1
79 29 76 1
80 29 77 1
81 30 78 1
82 30 79 1
83 32 80 1
84 32 81 1
85 34 82 1
86 34 83 1
87 36 84 1
88 37 85 1
89 38 86 1
90 39 87 1
91 40 88 1
92 41 89 1
93 42 90 1
94 43 91 1
95 44 92 1
96 45 93 1
97 46 94 1
98 47 95 1
99 47 96 1
100 47 97 1
101 48 98 1
102 48 99 1
103 48 100 1
104 49 101 1
105 50 102 1
106 50 103 1
107 50 104 1
108 51 105 1
109 51 106 1
110 51 107 1
111 52 108 1
112 52 109 1
113 52 110 1
@<TRIPOS>MOLECULE
FDBD01558
179 184 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 2.3152 -8.0014 0.3906 C.2 1 UNK 0.0418
2 C1 2.2992 -9.0014 -0.7289 C.3 1 UNK -0.0111
3 C2 3.5999 -8.8779 -1.5437 C.3 1 UNK -0.0209
4 C3 4.7915 -9.3213 -0.6729 C.3 1 UNK 0.0997
5 N 5.9302 -8.4746 -0.9646 N.am 1 UNK -0.3024
6 C4 6.0923 -7.3246 -0.2823 C.2 1 UNK 0.2348
7 C5 7.3830 -6.6061 -0.5530 C.3 1 UNK 0.1093
8 N1 7.3970 -5.9165 -1.8293 N.am 1 UNK -0.2986
9 C6 7.7367 -6.5910 -2.9470 C.2 1 UNK 0.2626
10 C7 8.0242 -8.0675 -2.8591 C.3 1 UNK 0.0631
11 C8 9.2019 -8.3885 -1.9193 C.3 1 UNK 0.0554
12 S 8.8472 -10.0317 -1.2342 S.3 1 UNK -0.0869
13 S1 8.0716 -9.6235 0.6006 S.3 1 UNK -0.0906
14 C9 9.4907 -9.7612 1.7169 C.3 1 UNK 0.0309
15 C10 10.3553 -10.9072 1.1704 C.3 1 UNK 0.1091
16 N2 10.4472 -12.0086 2.1060 N.am 1 UNK -0.3017
17 C11 10.1937 -13.2647 1.6854 C.2 1 UNK 0.2348
18 C12 9.8043 -13.5356 0.2489 C.3 1 UNK 0.1091
19 N3 8.5326 -12.9265 -0.1235 N.am 1 UNK -0.3017
20 C13 7.4035 -13.2433 0.5456 C.2 1 UNK 0.2343
21 C14 6.1001 -12.8155 -0.0808 C.3 1 UNK 0.1034
22 C15 4.9169 -13.6154 0.5044 C.3 1 UNK -0.0007
23 O 10.2760 -14.2050 2.4590 O.2 1 UNK -0.2737
24 C16 10.8836 -13.0180 -0.7260 C.3 1 UNK 0.0309
25 O1 7.4000 -13.8775 1.5890 O.2 1 UNK -0.2738
26 C17 3.6650 -13.3908 -0.3366 C.ar 1 UNK -0.0449
27 N4 5.8304 -11.3947 0.0628 N.am 1 UNK -0.3022
28 C18 5.1580 -10.7593 -0.9200 C.2 1 UNK 0.2340
29 O2 5.2869 -6.8861 0.5234 O.2 1 UNK -0.2737
30 C19 7.8716 -5.6932 0.5856 C.3 1 UNK 0.0309
31 O3 7.8091 -6.0328 -4.0295 O.2 1 UNK -0.2696
32 N5 8.2703 -8.6560 -4.1841 N.4 1 UNK 0.2280
33 S2 9.6329 -6.1006 0.7690 S.3 1 UNK -0.0907
34 C20 11.7029 -10.3457 0.8469 C.2 1 UNK 0.2348
35 N6 12.3833 -9.8221 1.8877 N.am 1 UNK -0.3020
36 C21 13.6453 -9.1253 1.6947 C.3 1 UNK 0.1078
37 C22 14.7327 -9.4800 2.6686 C.2 1 UNK 0.2370
38 N7 15.7193 -8.5833 2.8922 N.am 1 UNK -0.2884
39 O4 12.0863 -10.3791 -0.3105 O.2 1 UNK -0.2737
40 C23 2.7186 -12.4412 0.0565 C.ar 1 UNK -0.0551
41 C24 1.5970 -12.2031 -0.7418 C.ar 1 UNK -0.0199
42 C25 1.4128 -12.9278 -1.9221 C.ar 1 UNK 0.1169
43 C26 2.3430 -13.9001 -2.2975 C.ar 1 UNK -0.0199
44 C27 3.4683 -14.1339 -1.5034 C.ar 1 UNK -0.0551
45 O5 0.3042 -12.6823 -2.7228 O.3 1 UNK -0.5068
46 O6 4.8329 -11.2980 -1.9663 O.2 1 UNK -0.2738
47 O7 14.6820 -10.5607 3.2332 O.2 1 UNK -0.2735
48 C28 16.7853 -8.9020 3.8165 C.3 1 UNK 0.0156
49 C29 17.7492 -7.7135 3.6346 C.3 1 UNK -0.0350
50 C30 17.1020 -6.7218 2.6429 C.3 1 UNK -0.0243
51 C31 15.7382 -7.2992 2.2174 C.3 1 UNK 0.1023
52 C32 14.6422 -6.3908 2.7031 C.2 1 UNK 0.2342
53 O8 13.8212 -6.7970 3.5103 O.2 1 UNK -0.2738
54 N8 14.6323 -5.1410 2.1969 N.am 1 UNK -0.3027
55 C33 13.5970 -4.2127 2.6187 C.3 1 UNK 0.0966
56 C34 13.6769 -2.9502 1.7991 C.2 1 UNK 0.2337
57 C35 13.7573 -3.9075 4.1225 C.3 1 UNK -0.0381
58 O9 14.1801 -1.9484 2.2816 O.2 1 UNK -0.2738
59 N9 13.1794 -2.9484 0.5457 N.am 1 UNK -0.3017
60 C36 12.6054 -4.1630 -0.0017 C.3 1 UNK 0.1091
61 C37 11.1948 -3.8806 -0.5609 C.3 1 UNK 0.0309
62 C38 13.5411 -4.7200 -1.0400 C.2 1 UNK 0.2348
63 S3 10.4351 -5.4767 -0.9899 S.3 1 UNK -0.0907
64 N10 14.6739 -5.2864 -0.5736 N.am 1 UNK -0.3003
65 C39 15.6396 -5.8520 -1.5036 C.3 1 UNK 0.1252
66 O10 13.2556 -4.6536 -2.2252 O.2 1 UNK -0.2737
67 C40 16.7523 -6.4945 -0.7144 C.2 1 UNK 0.2363
68 N11 16.7344 -7.8383 -0.5996 N.am 1 UNK -0.3051
69 C41 17.8171 -8.4985 0.1098 C.3 1 UNK 0.0882
70 C42 16.1804 -4.7198 -2.4072 C.3 1 UNK 0.0792
71 O11 16.6825 -3.6350 -1.6209 O.3 1 UNK -0.3897
72 C43 17.2813 -5.2399 -3.3524 C.3 1 UNK -0.0367
73 S4 12.3985 -14.0241 -0.6289 S.3 1 UNK -0.0907
74 S5 13.4858 -13.1019 0.8155 S.3 1 UNK -0.0907
75 C44 17.4078 -9.8647 0.5826 C.2 1 UNK 0.2308
76 N12 16.3573 -10.4402 -0.0392 N.am 1 UNK -0.3019
77 O12 17.6225 -5.7978 -0.2166 O.2 1 UNK -0.2737
78 C45 14.0743 -8.6921 0.2793 C.3 1 UNK 0.0506
79 C46 13.0520 -7.7149 -0.2195 C.2 1 UNK 0.2127
80 O13 12.6850 -7.7463 -1.3825 O.2 1 UNK -0.2760
81 N13 12.5718 -6.8400 0.6805 N.am 1 UNK -0.3293
82 O14 18.0286 -10.3846 1.4957 O.2 1 UNK -0.2741
83 C47 15.8802 -11.7534 0.3688 C.3 1 UNK 0.1091
84 C48 14.4212 -11.8538 -0.1226 C.3 1 UNK 0.0309
85 C49 16.7312 -12.8259 -0.2545 C.2 1 UNK 0.2347
86 N14 17.9977 -12.9155 0.1965 N.am 1 UNK -0.3055
87 C50 18.8648 -13.9515 -0.3343 C.3 1 UNK 0.0666
88 C51 20.3067 -13.7049 0.1478 C.3 1 UNK -0.0039
89 O15 16.2711 -13.5617 -1.1136 O.2 1 UNK -0.2737
90 C52 18.3949 -15.3050 0.1201 C.2 1 UNK 0.0623
91 O16 18.0347 -15.4419 1.3201 O.co2 1 UNK -0.5479
92 O17 18.3725 -16.2337 -0.7306 O.co2 1 UNK -0.5479
93 C53 21.2427 -14.7092 -0.5150 C.ar 1 UNK -0.0450
94 C54 21.5761 -15.8925 0.1486 C.ar 1 UNK -0.0551
95 C55 22.4133 -16.8254 -0.4682 C.ar 1 UNK -0.0199
96 C56 22.9243 -16.5689 -1.7435 C.ar 1 UNK 0.1169
97 C57 22.6026 -15.3784 -2.3999 C.ar 1 UNK -0.0199
98 C58 21.7631 -14.4464 -1.7848 C.ar 1 UNK -0.0551
99 O18 23.7534 -17.4986 -2.3592 O.3 1 UNK -0.5068
100 O19 2.6835 -8.3947 1.5294 O.co2 1 UNK -0.5498
101 O20 1.9491 -6.8230 0.1358 O.co2 1 UNK -0.5498
102 H 1.4601 -8.8116 -1.3651 H 1 UNK 0.0325
103 H1 2.2231 -9.9892 -0.3247 H 1 UNK 0.0325
104 H2 3.7371 -7.8606 -1.8457 H 1 UNK 0.0291
105 H3 3.5393 -9.5008 -2.4116 H 1 UNK 0.0291
106 H4 4.5084 -9.2289 0.3548 H 1 UNK 0.0595
107 H5 6.5801 -8.7375 -1.6558 H 1 UNK 0.1495
108 H6 8.0988 -7.3996 -0.6072 H 1 UNK 0.0603
109 H7 7.1601 -4.9622 -1.8794 H 1 UNK 0.1497
110 H8 7.1427 -8.5092 -2.4436 H 1 UNK 0.0957
111 H9 9.2628 -7.6625 -1.1357 H 1 UNK 0.0445
112 H10 10.1379 -8.3695 -2.4374 H 1 UNK 0.0445
113 H11 9.1613 -9.9859 2.7098 H 1 UNK 0.0407
114 H12 10.0412 -8.8449 1.7630 H 1 UNK 0.0407
115 H13 9.9043 -11.3123 0.2887 H 1 UNK 0.0603
116 H14 10.6935 -11.8413 3.0444 H 1 UNK 0.1495
117 H15 9.7078 -14.5988 0.1774 H 1 UNK 0.0603
118 H16 8.4973 -12.2813 -0.8663 H 1 UNK 0.1495
119 H17 6.2029 -13.0211 -1.1258 H 1 UNK 0.0598
120 H18 4.7323 -13.2913 1.5073 H 1 UNK 0.0336
121 H19 5.1611 -14.6571 0.4973 H 1 UNK 0.0336
122 H20 11.1213 -12.0048 -0.4772 H 1 UNK 0.0407
123 H21 10.4983 -13.0822 -1.7221 H 1 UNK 0.0407
124 H22 6.1324 -10.9050 0.8617 H 1 UNK 0.1495
125 H23 7.3393 -5.8991 1.4907 H 1 UNK 0.0407
126 H24 7.7132 -4.6565 0.3731 H 1 UNK 0.0407
127 H25 9.1094 -8.2415 -4.5897 H 1 UNK 0.2002
128 H26 7.4721 -8.4714 -4.7917 H 1 UNK 0.2002
129 H27 8.4001 -9.6633 -4.0899 H 1 UNK 0.2002
130 H28 12.0177 -9.9136 2.7972 H 1 UNK 0.1495
131 H29 13.3421 -8.1470 2.0044 H 1 UNK 0.0599
132 H30 2.8479 -11.9162 0.9355 H 1 UNK 0.0621
133 H31 0.9045 -11.4919 -0.4597 H 1 UNK 0.0654
134 H32 2.1989 -14.4457 -3.1615 H 1 UNK 0.0654
135 H33 4.1537 -14.8548 -1.7783 H 1 UNK 0.0621
136 H34 -0.3201 -12.0303 -2.4715 H 1 UNK 0.2921
137 H35 17.2579 -9.8265 3.5581 H 1 UNK 0.0465
138 H36 16.4518 -9.0308 4.8250 H 1 UNK 0.0465
139 H37 18.6833 -8.0599 3.2442 H 1 UNK 0.0281
140 H38 17.9305 -7.2347 4.5742 H 1 UNK 0.0281
141 H39 17.7303 -6.6036 1.7849 H 1 UNK 0.0288
142 H40 16.9740 -5.7645 3.1034 H 1 UNK 0.0288
143 H41 15.5959 -7.3920 1.1610 H 1 UNK 0.0597
144 H42 15.3186 -4.8607 1.5490 H 1 UNK 0.1495
145 H43 12.6339 -4.6520 2.4628 H 1 UNK 0.0592
146 H44 14.7167 -3.4669 4.2967 H 1 UNK 0.0252
147 H45 13.6753 -4.8161 4.6816 H 1 UNK 0.0252
148 H46 12.9911 -3.2278 4.4321 H 1 UNK 0.0252
149 H47 13.2056 -2.1264 0.0045 H 1 UNK 0.1495
150 H48 12.4878 -4.9007 0.7644 H 1 UNK 0.0603
151 H49 11.2659 -3.2654 -1.4334 H 1 UNK 0.0407
152 H50 10.6007 -3.3681 0.1666 H 1 UNK 0.0407
153 H51 14.8467 -5.3169 0.3951 H 1 UNK 0.1496
154 H52 15.1852 -6.5967 -2.1232 H 1 UNK 0.0621
155 H53 15.9992 -8.3637 -0.9904 H 1 UNK 0.1492
156 H54 18.0921 -7.9047 0.9564 H 1 UNK 0.0558
157 H55 18.6434 -8.6072 -0.5613 H 1 UNK 0.0558
158 H56 15.3644 -4.3645 -3.0012 H 1 UNK 0.0614
159 H57 17.4236 -3.9454 -1.0775 H 1 UNK 0.2099
160 H58 18.1068 -5.5998 -2.7745 H 1 UNK 0.0255
161 H59 17.6107 -4.4446 -3.9880 H 1 UNK 0.0255
162 H60 16.8907 -6.0363 -3.9508 H 1 UNK 0.0255
163 H61 15.9088 -9.9667 -0.7767 H 1 UNK 0.1495
164 H62 14.1129 -9.5434 -0.3678 H 1 UNK 0.0381
165 H63 15.0462 -8.2450 0.2993 H 1 UNK 0.0381
166 H64 12.9019 -6.8567 1.6079 H 1 UNK 0.1449
167 H65 11.8899 -6.1824 0.4125 H 1 UNK 0.1449
168 H66 15.9348 -11.8834 1.4295 H 1 UNK 0.0603
169 H67 14.4208 -12.1246 -1.1578 H 1 UNK 0.0407
170 H68 13.9519 -10.9033 0.0227 H 1 UNK 0.0407
171 H69 18.3305 -12.2867 0.8770 H 1 UNK 0.1494
172 H70 18.8363 -13.9225 -1.4035 H 1 UNK 0.0563
173 H71 20.3525 -13.8221 1.2104 H 1 UNK 0.0335
174 H72 20.6056 -12.7116 -0.1146 H 1 UNK 0.0335
175 H73 21.2043 -16.0773 1.0934 H 1 UNK 0.0621
176 H74 22.6543 -17.7035 0.0176 H 1 UNK 0.0654
177 H75 22.9851 -15.1874 -3.3392 H 1 UNK 0.0654
178 H76 21.5277 -13.5652 -2.2676 H 1 UNK 0.0621
179 H77 23.9695 -18.2973 -1.9195 H 1 UNK 0.2921
@<TRIPOS>BOND
1 1 2 1
2 1 100 ar
3 1 101 ar
4 2 3 1
5 3 4 1
6 4 5 1
7 5 6 am
8 6 29 2
9 6 7 1
10 7 8 1
11 7 30 1
12 8 9 am
13 9 10 1
14 9 31 2
15 10 11 1
16 10 32 1
17 11 12 1
18 12 13 1
19 13 14 1
20 14 15 1
21 15 16 1
22 15 34 1
23 16 17 am
24 17 18 1
25 17 23 2
26 18 19 1
27 18 24 1
28 19 20 am
29 20 21 1
30 20 25 2
31 21 22 1
32 21 27 1
33 22 26 1
34 24 73 1
35 26 40 ar
36 26 44 ar
37 27 28 am
38 28 4 1
39 28 46 2
40 30 33 1
41 33 63 1
42 34 35 am
43 34 39 2
44 35 36 1
45 36 37 1
46 36 78 1
47 37 38 am
48 37 47 2
49 38 48 1
50 40 41 ar
51 41 42 ar
52 42 43 ar
53 42 45 1
54 43 44 ar
55 48 49 1
56 49 50 1
57 38 51 1
58 51 50 1
59 51 52 1
60 52 53 2
61 52 54 am
62 54 55 1
63 55 56 1
64 55 57 1
65 56 58 2
66 56 59 am
67 59 60 1
68 60 61 1
69 60 62 1
70 62 64 am
71 62 66 2
72 63 61 1
73 64 65 1
74 65 67 1
75 65 70 1
76 67 68 am
77 67 77 2
78 68 69 1
79 69 75 1
80 70 71 1
81 70 72 1
82 73 74 1
83 75 76 am
84 75 82 2
85 78 79 1
86 79 80 2
87 79 81 am
88 76 83 1
89 83 84 1
90 83 85 1
91 84 74 1
92 85 86 am
93 85 89 2
94 86 87 1
95 87 88 1
96 87 90 1
97 88 93 1
98 90 91 ar
99 90 92 ar
100 93 94 ar
101 93 98 ar
102 94 95 ar
103 95 96 ar
104 96 97 ar
105 96 99 1
106 97 98 ar
107 2 102 1
108 2 103 1
109 3 104 1
110 3 105 1
111 4 106 1
112 5 107 1
113 7 108 1
114 8 109 1
115 10 110 1
116 11 111 1
117 11 112 1
118 14 113 1
119 14 114 1
120 15 115 1
121 16 116 1
122 18 117 1
123 19 118 1
124 21 119 1
125 22 120 1
126 22 121 1
127 24 122 1
128 24 123 1
129 27 124 1
130 30 125 1
131 30 126 1
132 32 127 1
133 32 128 1
134 32 129 1
135 35 130 1
136 36 131 1
137 40 132 1
138 41 133 1
139 43 134 1
140 44 135 1
141 45 136 1
142 48 137 1
143 48 138 1
144 49 139 1
145 49 140 1
146 50 141 1
147 50 142 1
148 51 143 1
149 54 144 1
150 55 145 1
151 57 146 1
152 57 147 1
153 57 148 1
154 59 149 1
155 60 150 1
156 61 151 1
157 61 152 1
158 64 153 1
159 65 154 1
160 68 155 1
161 69 156 1
162 69 157 1
163 70 158 1
164 71 159 1
165 72 160 1
166 72 161 1
167 72 162 1
168 76 163 1
169 78 164 1
170 78 165 1
171 81 166 1
172 81 167 1
173 83 168 1
174 84 169 1
175 84 170 1
176 86 171 1
177 87 172 1
178 88 173 1
179 88 174 1
180 94 175 1
181 95 176 1
182 97 177 1
183 98 178 1
184 99 179 1
@<TRIPOS>MOLECULE
FDBD01559
53 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 9.1433 -0.9877 -1.0178 S.2 1 UNK -0.0608
2 O -6.7149 1.7236 -0.2338 O.3 1 UNK -0.3819
3 O1 4.6383 -0.1939 -0.8011 O.2 1 UNK -0.2751
4 N -3.9264 1.2166 -0.7428 N.4 1 UNK 0.2293
5 N1 3.7348 1.1260 0.9237 N.am 1 UNK -0.2852
6 N2 7.2883 -1.6881 0.6408 N.ar 1 UNK -0.2296
7 N3 8.7363 -3.4282 -0.0419 N.pl3 1 UNK -0.3375
8 C -2.5643 0.9785 -0.2769 C.3 1 UNK -0.0295
9 C1 -4.8308 0.1888 -0.2480 C.3 1 UNK -0.0028
10 C2 -1.5983 2.0603 -0.7808 C.3 1 UNK 0.0126
11 C3 -6.2673 0.4562 -0.7135 C.3 1 UNK 0.1197
12 C4 -0.1972 1.8139 -0.3333 C.ar 1 UNK -0.0422
13 C5 -7.2203 -0.6042 -0.2072 C.ar 1 UNK -0.0141
14 C6 0.6637 1.0507 -1.1221 C.ar 1 UNK -0.0566
15 C7 0.2526 2.3478 0.8743 C.ar 1 UNK -0.0566
16 C8 2.4240 1.3553 0.5043 C.ar 1 UNK 0.0334
17 C9 1.9742 0.8214 -0.7033 C.ar 1 UNK -0.0402
18 C10 1.5631 2.1184 1.2933 C.ar 1 UNK -0.0402
19 C11 -7.4596 -1.7479 -0.9690 C.ar 1 UNK -0.0559
20 C12 -7.8600 -0.4380 1.0211 C.ar 1 UNK -0.0559
21 C13 -8.3385 -2.7254 -0.5026 C.ar 1 UNK -0.0614
22 C14 -8.7388 -1.4156 1.4877 C.ar 1 UNK -0.0614
23 C15 -8.9781 -2.5592 0.7258 C.ar 1 UNK -0.0617
24 C16 4.7399 0.3905 0.2729 C.2 1 UNK 0.2230
25 C17 6.0297 0.3932 1.0820 C.3 1 UNK 0.0671
26 C18 7.1413 -0.3368 0.3958 C.ar 1 UNK 0.0593
27 C19 8.0529 0.2203 -0.4763 C.ar 1 UNK 0.0007
28 C20 8.3122 -2.1364 -0.0512 C.ar 1 UNK 0.1557
29 H -6.1156 2.4184 -0.5484 H 1 UNK 0.2105
30 H1 -3.9369 1.2081 -1.7627 H 1 UNK 0.2015
31 H2 -4.2379 2.1220 -0.3913 H 1 UNK 0.2015
32 H3 3.9876 1.5308 1.7848 H 1 UNK 0.1548
33 H4 9.5122 -3.6955 -0.5857 H 1 UNK 0.1442
34 H5 8.2674 -4.0963 0.5086 H 1 UNK 0.1442
35 H6 -2.2361 0.0253 -0.6356 H 1 UNK 0.0817
36 H7 -2.5669 1.0036 0.7928 H 1 UNK 0.0817
37 H8 -4.8041 0.1836 0.8217 H 1 UNK 0.0843
38 H9 -4.5165 -0.7586 -0.6335 H 1 UNK 0.0843
39 H10 -1.9182 3.0101 -0.4061 H 1 UNK 0.0365
40 H11 -1.6108 2.0407 -1.8505 H 1 UNK 0.0365
41 H12 -6.2598 0.4421 -1.7834 H 1 UNK 0.0698
42 H13 0.3310 0.6557 -2.0156 H 1 UNK 0.0621
43 H14 -0.3843 2.9126 1.4578 H 1 UNK 0.0621
44 H15 2.6111 0.2567 -1.2869 H 1 UNK 0.0636
45 H16 1.8958 2.5132 2.1869 H 1 UNK 0.0636
46 H17 -6.9863 -1.8708 -1.8778 H 1 UNK 0.0621
47 H18 -7.6831 0.4082 1.5847 H 1 UNK 0.0621
48 H19 -8.5156 -3.5715 -1.0663 H 1 UNK 0.0618
49 H20 -9.2119 -1.2928 2.3966 H 1 UNK 0.0618
50 H21 -9.6284 -3.2824 1.0709 H 1 UNK 0.0618
51 H22 5.8432 -0.0754 2.0257 H 1 UNK 0.0423
52 H23 6.3356 1.4117 1.2006 H 1 UNK 0.0423
53 H24 8.0755 1.2124 -0.7597 H 1 UNK 0.0712
@<TRIPOS>BOND
1 1 27 ar
2 1 28 ar
3 2 11 1
4 3 24 2
5 4 8 1
6 4 9 1
7 5 16 1
8 5 24 am
9 6 26 ar
10 6 28 ar
11 7 28 1
12 8 10 1
13 9 11 1
14 10 12 1
15 11 13 1
16 12 14 ar
17 12 15 ar
18 13 19 ar
19 13 20 ar
20 14 17 ar
21 15 18 ar
22 16 17 ar
23 16 18 ar
24 19 21 ar
25 20 22 ar
26 21 23 ar
27 22 23 ar
28 24 25 1
29 25 26 1
30 26 27 ar
31 2 29 1
32 4 30 1
33 4 31 1
34 5 32 1
35 7 33 1
36 7 34 1
37 8 35 1
38 8 36 1
39 9 37 1
40 9 38 1
41 10 39 1
42 10 40 1
43 11 41 1
44 14 42 1
45 15 43 1
46 17 44 1
47 18 45 1
48 19 46 1
49 20 47 1
50 21 48 1
51 22 49 1
52 23 50 1
53 25 51 1
54 25 52 1
55 27 53 1
@<TRIPOS>MOLECULE
FDBD01560
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.8387 -1.1860 1.2328 O.2 1 UNK -0.2745
2 N -2.7859 0.5393 0.0847 N.am 1 UNK -0.2989
3 N1 0.8909 0.1120 0.5831 N.pl3 1 UNK -0.3142
4 N2 1.8727 -1.4591 -0.9231 N.ar 1 UNK -0.3335
5 N3 5.5328 -0.2180 0.2548 N.ar 1 UNK -0.1940
6 N4 4.2819 -1.7087 -1.1692 N.ar 1 UNK -0.1765
7 N5 -7.0088 -1.6817 0.4468 N.1 1 UNK -0.1961
8 C -0.3481 0.2334 -0.1542 C.3 1 UNK 0.0428
9 C1 -0.2788 1.3938 -1.1686 C.3 1 UNK -0.0224
10 C2 -1.6398 1.5216 -1.8766 C.3 1 UNK -0.0328
11 C3 -1.5246 0.3790 0.8136 C.3 1 UNK 0.0335
12 C4 -2.8068 1.6339 -0.8943 C.3 1 UNK 0.0151
13 C5 0.1444 2.7335 -0.5514 C.3 1 UNK -0.0606
14 C6 2.0185 -0.4841 0.0103 C.ar 1 UNK 0.1155
15 C7 -3.8761 -0.2703 0.4066 C.2 1 UNK 0.2295
16 C8 0.9345 0.6169 1.9528 C.3 1 UNK 0.0023
17 C9 3.3083 -0.0918 0.3822 C.ar 1 UNK 0.1106
18 C10 -5.1670 0.0128 -0.3195 C.3 1 UNK 0.1112
19 C11 4.3676 -0.7396 -0.2414 C.ar 1 UNK 0.3152
20 C12 3.8711 0.8497 1.2816 C.ar 1 UNK 0.0203
21 C13 2.9952 -2.0018 -1.4462 C.ar 1 UNK 0.1011
22 C14 5.2425 0.7497 1.1822 C.ar 1 UNK 0.1722
23 C15 -6.1859 -0.9347 0.1131 C.1 1 UNK 0.0719
24 H 0.9803 -1.7606 -1.2093 H 1 UNK 0.1680
25 H1 6.4388 -0.4950 -0.0129 H 1 UNK 0.4545
26 H2 -0.5032 -0.6605 -0.7215 H 1 UNK 0.0518
27 H3 0.4893 1.1540 -1.8739 H 1 UNK 0.0317
28 H4 -1.7897 0.6572 -2.4892 H 1 UNK 0.0284
29 H5 -1.6189 2.4194 -2.4583 H 1 UNK 0.0284
30 H6 -1.5835 -0.4956 1.4272 H 1 UNK 0.0483
31 H7 -1.3655 1.2488 1.4161 H 1 UNK 0.0483
32 H8 -2.7374 2.5672 -0.3755 H 1 UNK 0.0465
33 H9 -3.7211 1.5758 -1.4472 H 1 UNK 0.0465
34 H10 -0.5836 3.0393 0.1707 H 1 UNK 0.0233
35 H11 0.2165 3.4737 -1.3207 H 1 UNK 0.0233
36 H12 1.0954 2.6216 -0.0739 H 1 UNK 0.0233
37 H13 -0.0168 1.0339 2.2096 H 1 UNK 0.0428
38 H14 1.6880 1.3727 2.0305 H 1 UNK 0.0428
39 H15 1.1643 -0.1860 2.6217 H 1 UNK 0.0428
40 H16 -5.0124 -0.0864 -1.3736 H 1 UNK 0.0513
41 H17 -5.4894 1.0088 -0.0983 H 1 UNK 0.0513
42 H18 3.3492 1.4923 1.8979 H 1 UNK 0.0686
43 H19 2.8473 -2.7396 -2.1525 H 1 UNK 0.1029
44 H20 5.9307 1.3061 1.7131 H 1 UNK 0.1376
@<TRIPOS>BOND
1 1 15 2
2 2 11 1
3 2 12 1
4 2 15 am
5 3 8 1
6 3 14 1
7 3 16 1
8 4 14 ar
9 4 21 ar
10 5 19 ar
11 5 22 ar
12 6 19 ar
13 6 21 ar
14 7 23 3
15 8 9 1
16 8 11 1
17 9 10 1
18 9 13 1
19 10 12 1
20 14 17 ar
21 15 18 1
22 17 19 ar
23 17 20 ar
24 18 23 1
25 20 22 ar
26 4 24 1
27 5 25 1
28 8 26 1
29 9 27 1
30 10 28 1
31 10 29 1
32 11 30 1
33 11 31 1
34 12 32 1
35 12 33 1
36 13 34 1
37 13 35 1
38 13 36 1
39 16 37 1
40 16 38 1
41 16 39 1
42 18 40 1
43 18 41 1
44 20 42 1
45 21 43 1
46 22 44 1
@<TRIPOS>MOLECULE
FDBD01561
48 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 8.5637 0.0664 1.7635 Cl 1 UNK -0.0830
2 F -1.2169 0.0167 -2.4433 F 1 UNK -0.2034
3 F1 7.2232 -1.7777 -2.0515 F 1 UNK -0.1658
4 F2 8.7320 -0.4271 -1.2746 F 1 UNK -0.1658
5 F3 8.2754 -2.2692 -0.2130 F 1 UNK -0.1658
6 O -4.4257 2.2979 0.2138 O.3 1 UNK -0.4558
7 O1 1.8906 1.3942 1.2893 O.2 1 UNK -0.2522
8 O2 -5.3484 -2.5412 1.3375 O.2 1 UNK -0.2685
9 N 3.0459 0.1849 -0.3516 N.am 1 UNK -0.2692
10 N1 0.7847 0.5838 -0.6054 N.am 1 UNK -0.2667
11 N2 -7.4898 -0.4222 -0.4809 N.ar 1 UNK -0.2501
12 N3 -7.4196 -2.9549 0.3806 N.am 1 UNK -0.3132
13 C 4.3508 0.1508 0.1403 C.ar 1 UNK 0.0354
14 C1 6.6571 -0.5316 -0.0894 C.ar 1 UNK 0.0748
15 C2 -0.5450 1.0207 -0.3985 C.ar 1 UNK 0.0704
16 C3 5.3523 -0.4986 -0.5816 C.ar 1 UNK -0.0274
17 C4 -3.1473 1.8769 0.0122 C.ar 1 UNK 0.1313
18 C5 4.6542 0.7673 1.3541 C.ar 1 UNK -0.0390
19 C6 6.9604 0.0849 1.1244 C.ar 1 UNK 0.0527
20 C7 -1.5151 0.7168 -1.3396 C.ar 1 UNK 0.1480
21 C8 -0.8486 1.7434 0.7436 C.ar 1 UNK -0.0342
22 C9 -2.8254 1.1480 -1.1327 C.ar 1 UNK 0.0177
23 C10 -2.1588 2.1746 0.9503 C.ar 1 UNK -0.0174
24 C11 5.9590 0.7344 1.8462 C.ar 1 UNK -0.0411
25 C12 1.8999 0.7867 0.2234 C.2 1 UNK 0.3082
26 C13 7.7014 -1.2364 -0.8937 C.3 1 UNK 0.4188
27 C14 -5.4462 1.3910 -0.0183 C.ar 1 UNK 0.1321
28 C15 -5.3269 0.1046 0.4623 C.ar 1 UNK 0.0112
29 C16 -6.3756 -0.7636 0.2046 C.ar 1 UNK 0.1288
30 C17 -6.5590 1.7957 -0.7239 C.ar 1 UNK -0.0012
31 C18 -7.5524 0.8519 -0.9287 C.ar 1 UNK 0.0319
32 C19 -6.3235 -2.1358 0.6788 C.2 1 UNK 0.2623
33 C20 -7.5265 -4.3333 0.8020 C.3 1 UNK 0.0004
34 H 2.9025 -0.2698 -1.2130 H 1 UNK 0.1564
35 H1 0.9482 0.0749 -1.4322 H 1 UNK 0.1565
36 H2 -8.1580 -2.5706 -0.1450 H 1 UNK 0.1487
37 H3 5.1279 -0.9546 -1.4798 H 1 UNK 0.0642
38 H4 3.9133 1.2478 1.8881 H 1 UNK 0.0636
39 H5 -0.1131 1.9605 1.4342 H 1 UNK 0.0638
40 H6 -3.5567 0.9277 -1.8267 H 1 UNK 0.0684
41 H7 -2.3969 2.7139 1.7973 H 1 UNK 0.0655
42 H8 6.1834 1.1906 2.7443 H 1 UNK 0.0633
43 H9 -4.4937 -0.1984 0.9905 H 1 UNK 0.0677
44 H10 -6.6482 2.7589 -1.0836 H 1 UNK 0.0669
45 H11 -8.3920 1.1392 -1.4556 H 1 UNK 0.0831
46 H12 -6.6544 -4.6045 1.3594 H 1 UNK 0.0426
47 H13 -7.6102 -4.9638 -0.0584 H 1 UNK 0.0426
48 H14 -8.3941 -4.4520 1.4169 H 1 UNK 0.0426
@<TRIPOS>BOND
1 1 19 1
2 2 20 1
3 3 26 1
4 4 26 1
5 5 26 1
6 6 17 1
7 6 27 1
8 7 25 2
9 8 32 2
10 9 13 1
11 9 25 am
12 10 15 1
13 10 25 am
14 11 29 ar
15 11 31 ar
16 12 32 am
17 12 33 1
18 13 16 ar
19 13 18 ar
20 14 16 ar
21 14 19 ar
22 14 26 1
23 15 20 ar
24 15 21 ar
25 17 22 ar
26 17 23 ar
27 18 24 ar
28 19 24 ar
29 20 22 ar
30 21 23 ar
31 27 28 ar
32 27 30 ar
33 28 29 ar
34 29 32 1
35 30 31 ar
36 9 34 1
37 10 35 1
38 12 36 1
39 16 37 1
40 18 38 1
41 21 39 1
42 22 40 1
43 23 41 1
44 24 42 1
45 28 43 1
46 30 44 1
47 31 45 1
48 33 46 1
49 33 47 1
50 33 48 1
@<TRIPOS>MOLECULE
FDBD01562
63 67 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.6933 2.9555 0.4917 S.2 1 UNK -0.0978
2 S1 5.2383 2.6232 -0.3418 S.2 1 UNK -0.0978
3 O 2.1749 -0.7814 0.4042 O.3 1 UNK -0.4532
4 O1 -4.2355 0.2082 -0.7899 O.3 1 UNK -0.4918
5 O2 2.2526 -0.1117 2.6041 O.2 1 UNK -0.2467
6 O3 3.1395 2.3014 1.9580 O.3 1 UNK -0.3690
7 N -0.5397 -2.8932 -0.1157 N.4 1 UNK 0.2460
8 C 2.0262 -3.1345 -0.1799 C.3 1 UNK 0.0108
9 C1 0.0940 -1.8967 0.8708 C.3 1 UNK 0.0082
10 C2 -0.1441 -4.3235 0.2817 C.3 1 UNK -0.0296
11 C3 -0.0313 -2.5989 -1.5330 C.3 1 UNK -0.0296
12 C4 1.6188 -2.0302 0.8071 C.3 1 UNK 0.1457
13 C5 1.3805 -4.4462 0.2770 C.3 1 UNK -0.0059
14 C6 1.4834 -2.7971 -1.5761 C.3 1 UNK -0.0059
15 C7 -2.0539 -2.7539 -0.0778 C.3 1 UNK -0.0268
16 C8 -2.4319 -1.3277 -0.4392 C.3 1 UNK 0.0218
17 C9 -3.9424 -1.1428 -0.4616 C.3 1 UNK 0.0944
18 C10 2.4511 0.1045 1.4142 C.2 1 UNK 0.3500
19 C11 3.0070 1.4103 0.8451 C.3 1 UNK 0.2256
20 C12 1.9820 2.0106 -0.1238 C.ar 1 UNK 0.0370
21 C13 4.4025 1.2450 0.2365 C.ar 1 UNK 0.0370
22 C14 -5.3993 0.7287 -0.2862 C.ar 1 UNK 0.1205
23 C15 1.9330 1.9008 -1.4961 C.ar 1 UNK -0.0479
24 C16 5.1341 0.0896 0.0713 C.ar 1 UNK -0.0479
25 C17 -6.4947 -0.1042 -0.0579 C.ar 1 UNK -0.0199
26 C18 -5.4883 2.0916 -0.0023 C.ar 1 UNK -0.0199
27 C19 0.8230 2.6018 -2.0495 C.ar 1 UNK -0.0544
28 C20 6.3977 0.3392 -0.5379 C.ar 1 UNK -0.0544
29 C21 0.0658 3.2206 -1.0793 C.ar 1 UNK -0.0240
30 C22 6.5835 1.6756 -0.8152 C.ar 1 UNK -0.0240
31 C23 -7.6792 0.4256 0.4540 C.ar 1 UNK -0.0583
32 C24 -6.6728 2.6214 0.5097 C.ar 1 UNK -0.0583
33 C25 -7.7681 1.7882 0.7378 C.ar 1 UNK -0.0615
34 H 2.2723 2.4322 2.3725 H 1 UNK 0.2117
35 H1 3.0924 -3.2188 -0.2122 H 1 UNK 0.0342
36 H2 -0.2434 -2.1112 1.8633 H 1 UNK 0.0852
37 H3 -0.1920 -0.8993 0.6096 H 1 UNK 0.0852
38 H4 -0.5606 -5.0171 -0.4185 H 1 UNK 0.0815
39 H5 -0.5181 -4.5399 1.2606 H 1 UNK 0.0815
40 H6 -0.2674 -1.5887 -1.7951 H 1 UNK 0.0815
41 H7 -0.5003 -3.2638 -2.2279 H 1 UNK 0.0815
42 H8 1.9907 -2.2977 1.7740 H 1 UNK 0.0791
43 H9 1.7175 -4.6782 1.2657 H 1 UNK 0.0321
44 H10 1.6616 -5.2237 -0.4023 H 1 UNK 0.0321
45 H11 1.7138 -3.5991 -2.2459 H 1 UNK 0.0321
46 H12 1.9398 -1.8898 -1.9128 H 1 UNK 0.0321
47 H13 -2.4099 -2.9806 0.9054 H 1 UNK 0.0816
48 H14 -2.4956 -3.4319 -0.7779 H 1 UNK 0.0816
49 H15 -2.0386 -1.0979 -1.4074 H 1 UNK 0.0350
50 H16 -2.0232 -0.6727 0.3017 H 1 UNK 0.0350
51 H17 -4.3730 -1.7922 -1.1949 H 1 UNK 0.0698
52 H18 -4.3511 -1.3796 0.4985 H 1 UNK 0.0698
53 H19 2.6196 1.3729 -2.0573 H 1 UNK 0.0627
54 H20 4.8056 -0.8466 0.3553 H 1 UNK 0.0627
55 H21 -6.4288 -1.1125 -0.2677 H 1 UNK 0.0654
56 H22 -4.6779 2.7079 -0.1710 H 1 UNK 0.0654
57 H23 0.6111 2.6413 -3.0587 H 1 UNK 0.0623
58 H24 7.0922 -0.3950 -0.7468 H 1 UNK 0.0623
59 H25 -0.7800 3.7782 -1.2761 H 1 UNK 0.0693
60 H26 7.4334 2.0604 -1.2563 H 1 UNK 0.0693
61 H27 -8.4897 -0.1906 0.6227 H 1 UNK 0.0619
62 H28 -6.7388 3.6296 0.7197 H 1 UNK 0.0619
63 H29 -8.6444 2.1802 1.1166 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 20 ar
2 1 29 ar
3 2 21 ar
4 2 30 ar
5 3 12 1
6 3 18 1
7 4 17 1
8 4 22 1
9 5 18 2
10 6 19 1
11 7 9 1
12 7 10 1
13 7 11 1
14 7 15 1
15 8 12 1
16 8 13 1
17 8 14 1
18 9 12 1
19 10 13 1
20 11 14 1
21 15 16 1
22 16 17 1
23 18 19 1
24 19 20 1
25 19 21 1
26 20 23 ar
27 21 24 ar
28 22 25 ar
29 22 26 ar
30 23 27 ar
31 24 28 ar
32 25 31 ar
33 26 32 ar
34 27 29 ar
35 28 30 ar
36 31 33 ar
37 32 33 ar
38 6 34 1
39 8 35 1
40 9 36 1
41 9 37 1
42 10 38 1
43 10 39 1
44 11 40 1
45 11 41 1
46 12 42 1
47 13 43 1
48 13 44 1
49 14 45 1
50 14 46 1
51 15 47 1
52 15 48 1
53 16 49 1
54 16 50 1
55 17 51 1
56 17 52 1
57 23 53 1
58 24 54 1
59 25 55 1
60 26 56 1
61 27 57 1
62 28 58 1
63 29 59 1
64 30 60 1
65 31 61 1
66 32 62 1
67 33 63 1
@<TRIPOS>MOLECULE
FDBD01563
48 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.1657 1.1150 1.4113 S.2 1 UNK -0.0174
2 F -5.8995 -1.4283 0.5251 F 1 UNK -0.2046
3 F1 3.6195 3.1488 -0.3259 F 1 UNK -0.1659
4 F2 5.4054 2.7851 0.8497 F 1 UNK -0.1659
5 F3 5.4545 2.5188 -1.3079 F 1 UNK -0.1659
6 O 1.3282 -3.2530 -0.8529 O.2 1 UNK -0.2725
7 O1 -7.2932 0.5451 -0.4942 O.2 1 UNK -0.2701
8 N -1.1211 -1.0095 0.1636 N.am 1 UNK -0.2676
9 N1 1.1445 -1.1134 0.0966 N.am 1 UNK -0.2196
10 N2 -6.4271 2.6213 0.0680 N.am 1 UNK -0.3143
11 N3 7.7793 0.4166 0.0864 N.1 1 UNK -0.1909
12 C -0.8343 -2.4126 -0.1432 C.3 1 UNK 0.1123
13 C1 0.6786 -2.3323 -0.3672 C.2 1 UNK 0.2489
14 C2 -1.0280 -3.3515 1.0563 C.3 1 UNK -0.0349
15 C3 -1.4871 -2.9445 -1.4218 C.3 1 UNK -0.0349
16 C4 0.0764 -0.3061 0.5093 C.2 1 UNK 0.1515
17 C5 -2.4336 -0.4389 0.0707 C.ar 1 UNK 0.0392
18 C6 2.5338 -0.7823 0.0933 C.ar 1 UNK 0.0436
19 C7 -3.5521 -1.2222 0.3468 C.ar 1 UNK -0.0042
20 C8 -2.5854 0.8970 -0.2947 C.ar 1 UNK -0.0394
21 C9 2.9347 0.5465 -0.0476 C.ar 1 UNK -0.0270
22 C10 3.4906 -1.7880 0.2314 C.ar 1 UNK -0.0386
23 C11 -4.8287 -0.6672 0.2571 C.ar 1 UNK 0.1372
24 C12 -3.8620 1.4519 -0.3847 C.ar 1 UNK -0.0451
25 C13 4.2917 0.8694 -0.0506 C.ar 1 UNK 0.0739
26 C14 -4.9835 0.6700 -0.1087 C.ar 1 UNK 0.0719
27 C15 4.8476 -1.4651 0.2286 C.ar 1 UNK -0.0420
28 C16 5.2482 -0.1364 0.0874 C.ar 1 UNK 0.0635
29 C17 4.6841 2.3041 -0.2038 C.3 1 UNK 0.4187
30 C18 -6.3128 1.2531 -0.2036 C.2 1 UNK 0.2466
31 C19 6.6466 0.1690 0.0869 C.1 1 UNK 0.0997
32 C20 -7.6809 3.3396 0.0382 C.3 1 UNK 0.0004
33 H -5.6091 3.1215 0.2915 H 1 UNK 0.1487
34 H1 -0.5534 -2.9314 1.9184 H 1 UNK 0.0255
35 H2 -0.5921 -4.3039 0.8378 H 1 UNK 0.0255
36 H3 -2.0735 -3.4734 1.2486 H 1 UNK 0.0255
37 H4 -1.3211 -2.2530 -2.2213 H 1 UNK 0.0255
38 H5 -2.5389 -3.0609 -1.2634 H 1 UNK 0.0255
39 H6 -1.0575 -3.8914 -1.6743 H 1 UNK 0.0255
40 H7 -3.4364 -2.2114 0.6172 H 1 UNK 0.0665
41 H8 -1.7550 1.4749 -0.4984 H 1 UNK 0.0636
42 H9 2.2271 1.2908 -0.1496 H 1 UNK 0.0642
43 H10 3.1944 -2.7711 0.3357 H 1 UNK 0.0637
44 H11 -3.9767 2.4411 -0.6555 H 1 UNK 0.0626
45 H12 5.5553 -2.2093 0.3310 H 1 UNK 0.0631
46 H13 -8.4719 2.6660 -0.2179 H 1 UNK 0.0426
47 H14 -7.6273 4.1205 -0.6913 H 1 UNK 0.0426
48 H15 -7.8718 3.7640 1.0017 H 1 UNK 0.0426
@<TRIPOS>BOND
1 1 16 2
2 2 23 1
3 3 29 1
4 4 29 1
5 5 29 1
6 6 13 2
7 7 30 2
8 8 12 1
9 8 16 1
10 8 17 1
11 9 13 am
12 9 16 1
13 9 18 1
14 10 30 am
15 10 32 1
16 11 31 3
17 12 13 1
18 12 14 1
19 12 15 1
20 17 19 ar
21 17 20 ar
22 18 21 ar
23 18 22 ar
24 19 23 ar
25 20 24 ar
26 21 25 ar
27 22 27 ar
28 23 26 ar
29 24 26 ar
30 25 28 ar
31 25 29 1
32 26 30 1
33 27 28 ar
34 28 31 1
35 10 33 1
36 14 34 1
37 14 35 1
38 14 36 1
39 15 37 1
40 15 38 1
41 15 39 1
42 19 40 1
43 20 41 1
44 21 42 1
45 22 43 1
46 24 44 1
47 27 45 1
48 32 46 1
49 32 47 1
50 32 48 1
@<TRIPOS>MOLECULE
FDBD01564
69 73 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 5.3747 3.2889 0.0735 F 1 UNK -0.1659
2 F1 6.3503 2.3410 1.7628 F 1 UNK -0.1659
3 F2 6.7605 1.6459 -0.2564 F 1 UNK -0.1659
4 O -0.2753 -0.9633 0.3235 O.2 1 UNK -0.2699
5 N 7.0973 -0.9282 0.4382 N.4 1 UNK 0.2460
6 N1 9.0928 -2.4913 -0.9520 N.4 1 UNK 0.2405
7 N2 1.0189 0.9624 -0.0575 N.am 1 UNK -0.2815
8 N3 -8.2498 -0.9206 0.1695 N.ar 1 UNK -0.0178
9 N4 -9.3059 -0.2003 1.9969 N.ar 1 UNK -0.2998
10 N5 -7.9908 -1.6107 -0.9768 N.ar 1 UNK 0.0030
11 C 6.7682 -2.2295 -0.1560 C.3 1 UNK 0.0098
12 C1 8.5094 -0.8901 0.8377 C.3 1 UNK 0.0098
13 C2 7.6805 -2.5297 -1.3505 C.3 1 UNK 0.0092
14 C3 9.4224 -1.1909 -0.3559 C.3 1 UNK 0.0092
15 C4 6.2276 -0.6430 1.5777 C.3 1 UNK -0.0050
16 C5 4.8564 -0.2013 1.1400 C.ar 1 UNK 0.0088
17 C6 9.9618 -2.7748 -2.0925 C.3 1 UNK -0.0427
18 C7 4.6375 1.0893 0.6582 C.ar 1 UNK 0.0647
19 C8 3.7963 -1.1040 1.2226 C.ar 1 UNK -0.0513
20 C9 3.3585 1.4770 0.2585 C.ar 1 UNK -0.0284
21 C10 2.5173 -0.7162 0.8231 C.ar 1 UNK -0.0400
22 C11 2.2984 0.5742 0.3410 C.ar 1 UNK 0.0342
23 C12 5.7571 2.0732 0.5630 C.3 1 UNK 0.4179
24 C13 -0.1568 0.2003 -0.0452 C.2 1 UNK 0.2483
25 C14 -1.3682 0.8893 -0.5624 C.ar 1 UNK 0.0382
26 C15 -2.6327 0.5099 -0.1123 C.ar 1 UNK -0.0339
27 C16 -1.2398 1.9164 -1.4974 C.ar 1 UNK -0.0493
28 C17 -3.7691 1.1578 -0.5970 C.ar 1 UNK 0.0291
29 C18 -3.6407 2.1848 -1.5321 C.ar 1 UNK -0.0350
30 C19 -2.3761 2.5640 -1.9823 C.ar 1 UNK -0.0570
31 C20 -4.8358 2.9018 -2.0737 C.3 1 UNK -0.0386
32 C21 -5.0556 0.7499 -0.1207 C.1 1 UNK -0.0549
33 C22 -7.4211 -0.0004 0.7555 C.ar 1 UNK 0.3090
34 C23 -9.3831 -1.0089 0.9593 C.ar 1 UNK 0.3157
35 C24 -6.1355 0.4074 0.2792 C.1 1 UNK 0.0122
36 C25 -8.0925 0.4273 1.8757 C.ar 1 UNK 0.0909
37 C26 -10.3918 -1.9097 0.5443 C.ar 1 UNK 0.0332
38 C27 -10.2173 -2.6276 -0.5712 C.ar 1 UNK -0.0300
39 C28 -8.9479 -2.4203 -1.3084 C.ar 1 UNK 0.0952
40 H 6.9423 -0.2054 -0.2646 H 1 UNK 0.2041
41 H1 9.2483 -3.2149 -0.2501 H 1 UNK 0.2035
42 H2 0.9314 1.8856 -0.3881 H 1 UNK 0.1551
43 H3 -9.9759 -0.0738 2.7071 H 1 UNK 0.1712
44 H4 5.7506 -2.2168 -0.4865 H 1 UNK 0.0868
45 H5 6.9106 -2.9897 0.5834 H 1 UNK 0.0868
46 H6 8.6777 -1.6211 1.6007 H 1 UNK 0.0868
47 H7 8.7355 0.0898 1.2033 H 1 UNK 0.0868
48 H8 7.4502 -3.5026 -1.7317 H 1 UNK 0.0868
49 H9 7.5164 -1.7860 -2.1021 H 1 UNK 0.0868
50 H10 9.2984 -0.4257 -1.0935 H 1 UNK 0.0868
51 H11 10.4357 -1.2185 -0.0132 H 1 UNK 0.0868
52 H12 6.6704 0.1341 2.1650 H 1 UNK 0.0867
53 H13 6.1205 -1.5428 2.1468 H 1 UNK 0.0867
54 H14 9.8175 -2.0280 -2.8451 H 1 UNK 0.0778
55 H15 9.7210 -3.7370 -2.4939 H 1 UNK 0.0778
56 H16 10.9831 -2.7669 -1.7734 H 1 UNK 0.0778
57 H17 3.9582 -2.0588 1.5793 H 1 UNK 0.0623
58 H18 3.1966 2.4318 -0.0982 H 1 UNK 0.0642
59 H19 1.7330 -1.3841 0.8842 H 1 UNK 0.0636
60 H20 -2.7276 -0.2501 0.5793 H 1 UNK 0.0637
61 H21 -0.3042 2.1972 -1.8304 H 1 UNK 0.0625
62 H22 -2.2812 3.3238 -2.6742 H 1 UNK 0.0621
63 H23 -5.7237 2.4979 -1.6338 H 1 UNK 0.0278
64 H24 -4.8755 2.7773 -3.1357 H 1 UNK 0.0278
65 H25 -4.7635 3.9433 -1.8391 H 1 UNK 0.0278
66 H26 -7.7306 1.1296 2.5396 H 1 UNK 0.0884
67 H27 -11.2565 -2.0124 1.0982 H 1 UNK 0.0702
68 H28 -10.9323 -3.2939 -0.9026 H 1 UNK 0.0637
69 H29 -8.8129 -2.9739 -2.1688 H 1 UNK 0.0889
@<TRIPOS>BOND
1 1 23 1
2 2 23 1
3 3 23 1
4 4 24 2
5 5 11 1
6 5 12 1
7 5 15 1
8 6 13 1
9 6 14 1
10 6 17 1
11 7 22 1
12 7 24 am
13 8 10 ar
14 8 33 ar
15 8 34 ar
16 9 34 ar
17 9 36 ar
18 10 39 ar
19 11 13 1
20 12 14 1
21 15 16 1
22 16 18 ar
23 16 19 ar
24 18 20 ar
25 18 23 1
26 19 21 ar
27 20 22 ar
28 21 22 ar
29 24 25 1
30 25 26 ar
31 25 27 ar
32 26 28 ar
33 27 30 ar
34 28 29 ar
35 28 32 1
36 29 30 ar
37 29 31 1
38 32 35 3
39 33 35 1
40 33 36 ar
41 34 37 ar
42 37 38 ar
43 38 39 ar
44 5 40 1
45 6 41 1
46 7 42 1
47 9 43 1
48 11 44 1
49 11 45 1
50 12 46 1
51 12 47 1
52 13 48 1
53 13 49 1
54 14 50 1
55 14 51 1
56 15 52 1
57 15 53 1
58 17 54 1
59 17 55 1
60 17 56 1
61 19 57 1
62 20 58 1
63 21 59 1
64 26 60 1
65 27 61 1
66 30 62 1
67 31 63 1
68 31 64 1
69 31 65 1
70 36 66 1
71 37 67 1
72 38 68 1
73 39 69 1
@<TRIPOS>MOLECULE
FDBD01565
69 73 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br 6.5659 -0.9627 -3.0049 Br 1 UNK -0.0503
2 O -0.6309 -0.8123 -1.4054 O.3 1 UNK -0.3828
3 O1 1.3636 1.7866 2.6500 O.3 1 UNK -0.4794
4 N 0.4309 -4.5144 0.5611 N.4 1 UNK 0.2310
5 N1 3.3731 1.3541 1.5911 N.ar 1 UNK -0.2127
6 C -0.8150 -0.8215 0.0287 C.3 1 UNK 0.1072
7 C1 -0.1778 0.5331 0.6059 C.3 1 UNK 0.0474
8 C2 0.0215 -2.0486 0.5694 C.3 1 UNK 0.0214
9 C3 -2.2629 -0.9536 0.3885 C.ar 1 UNK -0.0073
10 C4 1.3498 0.6317 0.5720 C.ar 1 UNK 0.0252
11 C5 -0.3742 -3.4293 0.0163 C.3 1 UNK -0.0294
12 C6 -0.8292 1.8322 0.1133 C.ar 1 UNK -0.0367
13 C7 -3.2819 -0.4176 -0.4159 C.ar 1 UNK -0.0120
14 C8 -2.5699 -1.6363 1.5659 C.ar 1 UNK -0.0552
15 C9 2.0217 0.0926 -0.4886 C.ar 1 UNK -0.0436
16 C10 -4.6313 -0.5767 -0.0204 C.ar 1 UNK -0.0175
17 C11 2.0249 1.2440 1.5789 C.ar 1 UNK 0.2190
18 C12 -1.8775 2.3525 0.8329 C.ar 1 UNK -0.0579
19 C13 -0.3366 2.4204 -1.0264 C.ar 1 UNK -0.0579
20 C14 -3.8971 -1.7930 1.9545 C.ar 1 UNK -0.0608
21 C15 -2.9913 0.2725 -1.6040 C.ar 1 UNK -0.0537
22 C16 3.4199 0.1843 -0.5153 C.ar 1 UNK 0.0019
23 C17 -4.9221 -1.2672 1.1676 C.ar 1 UNK -0.0540
24 C18 4.0636 0.8324 0.5597 C.ar 1 UNK 0.0749
25 C19 1.8464 -4.3185 0.2411 C.3 1 UNK -0.0433
26 C20 -0.0299 -5.8069 0.0496 C.3 1 UNK -0.0433
27 C21 -5.6505 -0.0410 -0.8246 C.ar 1 UNK -0.0540
28 C22 -2.4696 3.5336 0.3854 C.ar 1 UNK -0.0615
29 C23 -0.9285 3.6015 -1.4741 C.ar 1 UNK -0.0615
30 C24 -4.0164 0.7984 -2.3906 C.ar 1 UNK -0.0612
31 C25 -1.9950 4.1580 -0.7681 C.ar 1 UNK -0.0617
32 C26 -5.3436 0.6421 -2.0016 C.ar 1 UNK -0.0612
33 C27 4.1723 -0.3486 -1.5758 C.ar 1 UNK -0.0386
34 C28 5.4525 0.9236 0.5324 C.ar 1 UNK -0.0346
35 C29 5.5601 -0.2434 -1.5772 C.ar 1 UNK 0.0186
36 C30 6.2008 0.3935 -0.5214 C.ar 1 UNK -0.0457
37 C31 2.1644 2.4049 3.6499 C.3 1 UNK 0.0804
38 H 0.3134 -0.7260 -1.6096 H 1 UNK 0.2107
39 H1 0.3239 -4.5101 1.5755 H 1 UNK 0.2028
40 H2 -0.4366 0.4350 1.6395 H 1 UNK 0.0430
41 H3 -0.0898 -2.0777 1.6332 H 1 UNK 0.0349
42 H4 1.0256 -1.8819 0.2393 H 1 UNK 0.0349
43 H5 -1.4004 -3.6119 0.2581 H 1 UNK 0.0815
44 H6 -0.2096 -3.4091 -1.0408 H 1 UNK 0.0815
45 H7 -1.8124 -2.0253 2.1490 H 1 UNK 0.0621
46 H8 1.5099 -0.3727 -1.2545 H 1 UNK 0.0629
47 H9 -2.2190 1.8805 1.6847 H 1 UNK 0.0620
48 H10 0.4531 1.9982 -1.5394 H 1 UNK 0.0620
49 H11 -4.1232 -2.2985 2.8254 H 1 UNK 0.0618
50 H12 -2.0093 0.3918 -1.8982 H 1 UNK 0.0624
51 H13 -5.9041 -1.3868 1.4614 H 1 UNK 0.0624
52 H14 1.9755 -4.3206 -0.8211 H 1 UNK 0.0777
53 H15 2.4224 -5.1106 0.6720 H 1 UNK 0.0777
54 H16 2.1755 -3.3812 0.6386 H 1 UNK 0.0777
55 H17 0.0760 -5.8275 -1.0149 H 1 UNK 0.0777
56 H18 -1.0587 -5.9467 0.3085 H 1 UNK 0.0777
57 H19 0.5563 -6.5909 0.4815 H 1 UNK 0.0777
58 H20 -6.6366 -0.1539 -0.5419 H 1 UNK 0.0624
59 H21 -3.2587 3.9454 0.9077 H 1 UNK 0.0618
60 H22 -0.5774 4.0635 -2.3275 H 1 UNK 0.0618
61 H23 -3.7905 1.3037 -3.2616 H 1 UNK 0.0618
62 H24 -2.4330 5.0318 -1.0992 H 1 UNK 0.0618
63 H25 -6.1011 1.0318 -2.5842 H 1 UNK 0.0618
64 H26 3.6929 -0.8208 -2.3583 H 1 UNK 0.0635
65 H27 5.9413 1.3944 1.3098 H 1 UNK 0.0639
66 H28 7.2296 0.4749 -0.5158 H 1 UNK 0.0629
67 H29 1.5343 2.7862 4.4261 H 1 UNK 0.0660
68 H30 2.7206 3.2088 3.2148 H 1 UNK 0.0660
69 H31 2.8407 1.6848 4.0610 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 35 1
2 2 6 1
3 3 17 1
4 3 37 1
5 4 11 1
6 4 25 1
7 4 26 1
8 5 17 ar
9 5 24 ar
10 6 7 1
11 6 8 1
12 6 9 1
13 7 10 1
14 7 12 1
15 8 11 1
16 9 13 ar
17 9 14 ar
18 10 15 ar
19 10 17 ar
20 12 18 ar
21 12 19 ar
22 13 16 ar
23 13 21 ar
24 14 20 ar
25 15 22 ar
26 16 23 ar
27 16 27 ar
28 18 28 ar
29 19 29 ar
30 20 23 ar
31 21 30 ar
32 22 24 ar
33 22 33 ar
34 24 34 ar
35 27 32 ar
36 28 31 ar
37 29 31 ar
38 30 32 ar
39 33 35 ar
40 34 36 ar
41 35 36 ar
42 2 38 1
43 4 39 1
44 7 40 1
45 8 41 1
46 8 42 1
47 11 43 1
48 11 44 1
49 14 45 1
50 15 46 1
51 18 47 1
52 19 48 1
53 20 49 1
54 21 50 1
55 23 51 1
56 25 52 1
57 25 53 1
58 25 54 1
59 26 55 1
60 26 56 1
61 26 57 1
62 27 58 1
63 28 59 1
64 29 60 1
65 30 61 1
66 31 62 1
67 32 63 1
68 33 64 1
69 34 65 1
70 36 66 1
71 37 67 1
72 37 68 1
73 37 69 1
@<TRIPOS>MOLECULE
FDBD01566
48 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.1636 0.8835 0.9714 O.2 1 UNK -0.2968
2 O1 4.0941 -2.0217 0.4207 O.2 1 UNK -0.5034
3 O2 5.3512 0.2695 1.0300 O.2 1 UNK -0.2888
4 C -0.7974 -0.7000 -0.4166 C.3 1 UNK -0.0334
5 C1 -0.0130 0.5337 0.1304 C.3 1 UNK -0.0287
6 C2 -2.1739 -0.7328 0.2519 C.3 1 UNK -0.0254
7 C3 -2.9965 0.5295 -0.0762 C.3 1 UNK 0.0293
8 C4 1.4502 0.6410 -0.4554 C.3 1 UNK -0.0038
9 C5 -0.8423 1.8454 0.0137 C.3 1 UNK -0.0483
10 C6 -2.2823 1.7237 0.5468 C.3 1 UNK -0.0404
11 C7 -0.0059 -1.9826 -0.1504 C.3 1 UNK -0.0458
12 C8 -3.1311 -1.8857 -0.0302 C.3 1 UNK -0.0424
13 C9 2.1767 -0.7157 -0.2940 C.2 1 UNK -0.0185
14 C10 1.3779 -1.9115 -0.7842 C.3 1 UNK -0.0271
15 C11 -4.3067 0.1098 0.5654 C.2 1 UNK 0.1395
16 C12 -4.4404 -1.4030 0.6115 C.3 1 UNK 0.0067
17 C13 2.1948 1.7553 0.3312 C.3 1 UNK -0.0364
18 C14 -3.2954 0.7710 -1.5673 C.3 1 UNK -0.0526
19 C15 1.4430 1.0166 -1.9560 C.3 1 UNK -0.0554
20 C16 3.6957 1.7265 0.1289 C.3 1 UNK 0.0143
21 C17 3.4289 -0.8333 0.2067 C.2 1 UNK 0.1589
22 C18 4.2358 0.3809 0.5219 C.2 1 UNK 0.1971
23 H 3.6644 -2.8366 0.2493 H 1 UNK 0.2923
24 H1 -0.9300 -0.6239 -1.4756 H 1 UNK 0.0307
25 H2 0.1308 0.3751 1.1788 H 1 UNK 0.0312
26 H3 -1.8550 -0.8350 1.2681 H 1 UNK 0.0313
27 H4 -0.8877 2.1244 -1.0183 H 1 UNK 0.0269
28 H5 -0.3492 2.5790 0.6167 H 1 UNK 0.0269
29 H6 -2.2527 1.5986 1.6090 H 1 UNK 0.0275
30 H7 -2.8176 2.6136 0.2889 H 1 UNK 0.0275
31 H8 -0.5377 -2.8141 -0.5635 H 1 UNK 0.0271
32 H9 0.1089 -2.0992 0.9070 H 1 UNK 0.0271
33 H10 -2.7891 -2.7913 0.4256 H 1 UNK 0.0272
34 H11 -3.2272 -2.1124 -1.0715 H 1 UNK 0.0272
35 H12 1.2666 -1.8389 -1.8459 H 1 UNK 0.0311
36 H13 1.9107 -2.7968 -0.5063 H 1 UNK 0.0311
37 H14 -4.5256 -1.7509 1.6198 H 1 UNK 0.0342
38 H15 -5.3138 -1.7644 0.1101 H 1 UNK 0.0342
39 H16 1.9896 1.6307 1.3739 H 1 UNK 0.0278
40 H17 1.8419 2.6955 -0.0380 H 1 UNK 0.0278
41 H18 -2.3980 1.0709 -2.0669 H 1 UNK 0.0239
42 H19 -4.0316 1.5416 -1.6633 H 1 UNK 0.0239
43 H20 -3.6643 -0.1316 -2.0079 H 1 UNK 0.0239
44 H21 0.9329 0.2574 -2.5112 H 1 UNK 0.0238
45 H22 2.4501 1.0998 -2.3077 H 1 UNK 0.0238
46 H23 0.9410 1.9524 -2.0870 H 1 UNK 0.0238
47 H24 4.1504 2.4825 0.7343 H 1 UNK 0.0346
48 H25 3.9171 1.9090 -0.9019 H 1 UNK 0.0346
@<TRIPOS>BOND
1 1 15 2
2 2 21 1
3 3 22 2
4 4 5 1
5 4 6 1
6 4 11 1
7 5 8 1
8 5 9 1
9 6 7 1
10 6 12 1
11 7 10 1
12 7 15 1
13 7 18 1
14 8 13 1
15 8 17 1
16 8 19 1
17 9 10 1
18 11 14 1
19 12 16 1
20 13 14 1
21 13 21 2
22 15 16 1
23 17 20 1
24 20 22 1
25 21 22 1
26 2 23 1
27 4 24 1
28 5 25 1
29 6 26 1
30 9 27 1
31 9 28 1
32 10 29 1
33 10 30 1
34 11 31 1
35 11 32 1
36 12 33 1
37 12 34 1
38 14 35 1
39 14 36 1
40 16 37 1
41 16 38 1
42 17 39 1
43 17 40 1
44 18 41 1
45 18 42 1
46 18 43 1
47 19 44 1
48 19 45 1
49 19 46 1
50 20 47 1
51 20 48 1
@<TRIPOS>MOLECULE
FDBD01567
66 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 3.3263 2.2016 -1.2388 S.3 1 UNK -0.0505
2 F -1.9321 -0.6361 -0.8261 F 1 UNK -0.2377
3 F1 -4.4470 -1.4897 2.6041 F 1 UNK -0.2407
4 F2 5.0003 3.8462 -2.3516 F 1 UNK -0.2370
5 O 2.4155 -0.3940 -0.2753 O.3 1 UNK -0.4430
6 O1 -1.6112 2.9398 -0.7866 O.3 1 UNK -0.3886
7 O2 4.0625 1.9241 1.2829 O.2 1 UNK -0.2808
8 O3 4.6291 -0.4969 0.3153 O.2 1 UNK -0.2414
9 O4 -6.5196 -1.9259 -1.8192 O.2 1 UNK -0.2879
10 O5 4.6694 -3.1412 -0.5078 O.2 1 UNK -0.4564
11 C 0.7192 1.2591 0.4740 C.3 1 UNK 0.0216
12 C1 -0.1212 0.1741 1.1817 C.3 1 UNK -0.0251
13 C2 -1.6262 0.4852 1.2213 C.3 1 UNK 0.0030
14 C3 -2.1615 0.6043 -0.2468 C.3 1 UNK 0.1528
15 C4 2.1366 0.6376 0.6630 C.3 1 UNK 0.1894
16 C5 0.6208 -0.0579 2.4975 C.3 1 UNK -0.0425
17 C6 0.2160 1.3627 -0.9807 C.3 1 UNK -0.0140
18 C7 2.1195 0.1262 2.1363 C.3 1 UNK 0.0049
19 C8 -1.3081 1.5890 -1.1035 C.3 1 UNK 0.0910
20 C9 -3.7279 0.8052 -0.3003 C.3 1 UNK 0.0469
21 C10 -2.3760 -0.6116 1.9965 C.3 1 UNK -0.0117
22 C11 0.6393 2.6455 1.1692 C.3 1 UNK -0.0551
23 C12 -3.8864 -0.4280 1.9539 C.3 1 UNK 0.1237
24 C13 -4.3645 -0.3206 0.5273 C.2 1 UNK -0.0198
25 C14 2.9290 -1.1431 2.3852 C.3 1 UNK -0.0583
26 C15 3.2619 1.5955 0.4158 C.2 1 UNK 0.2359
27 C16 -4.2063 2.1561 0.2788 C.3 1 UNK -0.0492
28 C17 -4.2093 0.7686 -1.7436 C.2 1 UNK -0.0674
29 C18 -5.2568 -1.1924 0.0313 C.2 1 UNK -0.0121
30 C19 -5.0954 -0.0990 -2.2414 C.2 1 UNK -0.0179
31 C20 3.6223 -1.0325 -0.1367 C.2 1 UNK 0.3758
32 C21 -5.6925 -1.1346 -1.3792 C.2 1 UNK 0.1788
33 C22 4.7653 3.2853 -1.1354 C.3 1 UNK 0.1429
34 C23 3.5434 -2.4197 -0.5968 C.ar 1 UNK 0.2112
35 C24 2.5036 -3.1110 -1.1073 C.ar 1 UNK -0.0093
36 C25 3.0203 -4.4022 -1.3694 C.ar 1 UNK -0.0231
37 C26 4.3413 -4.3696 -0.9875 C.ar 1 UNK 0.0929
38 H -2.5675 3.0832 -0.8633 H 1 UNK 0.2099
39 H1 -0.1838 -0.7544 0.6536 H 1 UNK 0.0311
40 H2 -1.7919 1.4129 1.7281 H 1 UNK 0.0336
41 H3 0.4390 -1.0462 2.8651 H 1 UNK 0.0272
42 H4 0.3025 0.6130 3.2679 H 1 UNK 0.0272
43 H5 0.4632 0.4536 -1.4879 H 1 UNK 0.0298
44 H6 0.6920 2.2179 -1.4130 H 1 UNK 0.0298
45 H7 2.6061 0.8410 2.7665 H 1 UNK 0.0342
46 H8 -1.5766 1.3826 -2.1185 H 1 UNK 0.0626
47 H9 -2.0565 -0.5894 3.0174 H 1 UNK 0.0300
48 H10 -2.1497 -1.5492 1.5332 H 1 UNK 0.0300
49 H11 0.9907 2.5603 2.1763 H 1 UNK 0.0237
50 H12 -0.3755 2.9846 1.1730 H 1 UNK 0.0237
51 H13 1.2477 3.3468 0.6373 H 1 UNK 0.0237
52 H14 -4.1772 0.4804 2.4389 H 1 UNK 0.0699
53 H15 2.5283 -1.9426 1.7977 H 1 UNK 0.0234
54 H16 2.8770 -1.4017 3.4222 H 1 UNK 0.0234
55 H17 3.9493 -0.9751 2.1103 H 1 UNK 0.0234
56 H18 -3.8939 2.2375 1.2990 H 1 UNK 0.0242
57 H19 -5.2738 2.2082 0.2274 H 1 UNK 0.0242
58 H20 -3.7823 2.9578 -0.2891 H 1 UNK 0.0242
59 H21 -3.8195 1.4714 -2.3909 H 1 UNK 0.0583
60 H22 -5.6476 -1.9201 0.6499 H 1 UNK 0.0656
61 H23 -5.3635 -0.0435 -3.2364 H 1 UNK 0.0653
62 H24 5.6196 2.7156 -0.8346 H 1 UNK 0.0736
63 H25 4.5793 4.0566 -0.4175 H 1 UNK 0.0736
64 H26 1.5425 -2.7726 -1.2708 H 1 UNK 0.0657
65 H27 2.5092 -5.2059 -1.7668 H 1 UNK 0.0649
66 H28 4.9927 -5.1671 -1.0558 H 1 UNK 0.1029
@<TRIPOS>BOND
1 1 26 1
2 1 33 1
3 2 14 1
4 3 23 1
5 4 33 1
6 5 15 1
7 5 31 1
8 6 19 1
9 7 26 2
10 8 31 2
11 9 32 2
12 10 34 ar
13 10 37 ar
14 11 12 1
15 11 15 1
16 11 17 1
17 11 22 1
18 12 13 1
19 12 16 1
20 13 14 1
21 13 21 1
22 14 19 1
23 14 20 1
24 15 18 1
25 15 26 1
26 16 18 1
27 17 19 1
28 18 25 1
29 20 24 1
30 20 27 1
31 20 28 1
32 21 23 1
33 23 24 1
34 24 29 2
35 28 30 2
36 29 32 1
37 30 32 1
38 31 34 1
39 34 35 ar
40 35 36 ar
41 36 37 ar
42 6 38 1
43 12 39 1
44 13 40 1
45 16 41 1
46 16 42 1
47 17 43 1
48 17 44 1
49 18 45 1
50 19 46 1
51 21 47 1
52 21 48 1
53 22 49 1
54 22 50 1
55 22 51 1
56 23 52 1
57 25 53 1
58 25 54 1
59 25 55 1
60 27 56 1
61 27 57 1
62 27 58 1
63 28 59 1
64 29 60 1
65 30 61 1
66 33 62 1
67 33 63 1
68 35 64 1
69 36 65 1
70 37 66 1
@<TRIPOS>MOLECULE
FDBD01568
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.9318 0.7217 -0.9745 S.2 1 UNK -0.0929
2 F 6.8881 -3.4332 0.2061 F 1 UNK -0.2055
3 O -2.4842 -1.1939 0.7166 O.3 1 UNK -0.3612
4 O1 -5.1229 0.7213 -0.9684 O.3 1 UNK -0.3862
5 O2 -5.1592 -1.8795 -2.3359 O.3 1 UNK -0.3865
6 O3 -4.4786 -4.0073 -0.5153 O.3 1 UNK -0.3865
7 O4 -1.4995 -3.1591 2.3637 O.3 1 UNK -0.3924
8 C -4.1089 -0.2778 -0.8624 C.3 1 UNK 0.1137
9 C1 -4.7571 -1.6599 -0.9826 C.3 1 UNK 0.1121
10 C2 -3.4015 -0.1183 0.4921 C.3 1 UNK 0.1125
11 C3 -3.7785 -2.7684 -0.5955 C.3 1 UNK 0.1117
12 C4 -3.1259 -2.4693 0.7553 C.3 1 UNK 0.1108
13 C5 -2.6191 1.1779 0.5739 C.ar 1 UNK -0.0160
14 C6 -2.0649 -3.5053 1.1123 C.3 1 UNK 0.0729
15 C7 -1.6027 1.4387 -0.3452 C.ar 1 UNK -0.0523
16 C8 -2.9160 2.1097 1.5685 C.ar 1 UNK -0.0558
17 C9 -0.8833 2.6312 -0.2697 C.ar 1 UNK -0.0393
18 C10 -1.1802 3.5630 0.7250 C.ar 1 UNK -0.0469
19 C11 -2.1965 3.3022 1.6442 C.ar 1 UNK -0.0582
20 C12 0.2000 2.8888 -1.2648 C.3 1 UNK 0.0041
21 C13 -0.4241 4.8470 0.8259 C.3 1 UNK -0.0394
22 C14 1.5621 2.3876 -0.8314 C.ar 1 UNK -0.0053
23 C15 2.6142 3.1077 -0.3099 C.ar 1 UNK -0.0506
24 C16 3.5035 0.9605 -0.3380 C.ar 1 UNK 0.0196
25 C17 3.7389 2.2809 -0.0242 C.ar 1 UNK -0.0467
26 C18 4.3801 -0.1781 -0.1974 C.ar 1 UNK -0.0111
27 C19 5.6018 -0.2050 -0.8701 C.ar 1 UNK -0.0508
28 C20 4.0059 -1.2508 0.6118 C.ar 1 UNK -0.0508
29 C21 6.4490 -1.3045 -0.7337 C.ar 1 UNK -0.0259
30 C22 4.8531 -2.3504 0.7482 C.ar 1 UNK -0.0259
31 C23 6.0747 -2.3773 0.0755 C.ar 1 UNK 0.1234
32 H -5.5777 0.6313 -1.8204 H 1 UNK 0.2100
33 H1 -5.7823 -1.1863 -2.6046 H 1 UNK 0.2100
34 H2 -4.8938 -4.2000 -1.3705 H 1 UNK 0.2100
35 H3 -0.8220 -3.8105 2.6037 H 1 UNK 0.2095
36 H4 -3.3865 -0.1717 -1.6445 H 1 UNK 0.0649
37 H5 -5.5977 -1.6853 -0.3211 H 1 UNK 0.0647
38 H6 -4.1722 -0.1179 1.2344 H 1 UNK 0.0673
39 H7 -3.0128 -2.8244 -1.3408 H 1 UNK 0.0647
40 H8 -3.9049 -2.4891 1.4885 H 1 UNK 0.0646
41 H9 -2.5140 -4.4745 1.1752 H 1 UNK 0.0584
42 H10 -1.3044 -3.5243 0.3599 H 1 UNK 0.0584
43 H11 -1.3830 0.7493 -1.0810 H 1 UNK 0.0624
44 H12 -3.6680 1.9168 2.2484 H 1 UNK 0.0621
45 H13 -2.4160 3.9915 2.3802 H 1 UNK 0.0620
46 H14 0.2651 3.9445 -1.4265 H 1 UNK 0.0367
47 H15 -0.0603 2.3528 -2.1536 H 1 UNK 0.0367
48 H16 0.3137 4.8882 0.0520 H 1 UNK 0.0278
49 H17 0.0565 4.9039 1.7802 H 1 UNK 0.0278
50 H18 -1.1007 5.6688 0.7178 H 1 UNK 0.0278
51 H19 2.5906 4.1262 -0.1455 H 1 UNK 0.0626
52 H20 4.6257 2.6303 0.3714 H 1 UNK 0.0629
53 H21 5.8788 0.5887 -1.4687 H 1 UNK 0.0625
54 H22 3.1021 -1.2309 1.1096 H 1 UNK 0.0625
55 H23 7.3528 -1.3244 -1.2315 H 1 UNK 0.0646
56 H24 4.5761 -3.1441 1.3468 H 1 UNK 0.0646
@<TRIPOS>BOND
1 1 22 ar
2 1 24 ar
3 2 31 1
4 3 10 1
5 3 12 1
6 4 8 1
7 5 9 1
8 6 11 1
9 7 14 1
10 8 9 1
11 8 10 1
12 9 11 1
13 10 13 1
14 11 12 1
15 12 14 1
16 13 15 ar
17 13 16 ar
18 15 17 ar
19 16 19 ar
20 17 18 ar
21 17 20 1
22 18 19 ar
23 18 21 1
24 20 22 1
25 22 23 ar
26 23 25 ar
27 24 25 ar
28 24 26 1
29 26 27 ar
30 26 28 ar
31 27 29 ar
32 28 30 ar
33 29 31 ar
34 30 31 ar
35 4 32 1
36 5 33 1
37 6 34 1
38 7 35 1
39 8 36 1
40 9 37 1
41 10 38 1
42 11 39 1
43 12 40 1
44 14 41 1
45 14 42 1
46 15 43 1
47 16 44 1
48 19 45 1
49 20 46 1
50 20 47 1
51 21 48 1
52 21 49 1
53 21 50 1
54 23 51 1
55 25 52 1
56 27 53 1
57 28 54 1
58 29 55 1
59 30 56 1
@<TRIPOS>MOLECULE
FDBD01569
18 17 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.8136 0.7360 0.0010 O.3 1 UNK -0.4649
2 O1 -2.8139 -0.7359 0.0012 O.3 1 UNK -0.4649
3 O2 2.0906 -1.4584 -0.0017 O.2 1 UNK -0.2456
4 O3 -2.0902 1.4582 -0.0017 O.2 1 UNK -0.2456
5 C 0.5477 0.3837 -0.0016 C.2 1 UNK 0.0292
6 C1 -0.5478 -0.3844 -0.0013 C.2 1 UNK 0.0292
7 C2 1.8821 -0.2554 -0.0014 C.2 1 UNK 0.3319
8 C3 -1.8821 0.2552 -0.0010 C.2 1 UNK 0.3319
9 C4 4.1767 0.2992 0.0034 C.3 1 UNK 0.0820
10 C5 -4.1768 -0.2982 0.0031 C.3 1 UNK 0.0820
11 H 0.4627 1.4122 -0.0020 H 1 UNK 0.0691
12 H1 -0.4630 -1.4129 -0.0013 H 1 UNK 0.0691
13 H2 4.8242 1.1510 0.0052 H 1 UNK 0.0661
14 H3 4.3641 -0.2895 -0.8702 H 1 UNK 0.0661
15 H4 4.3607 -0.2905 0.8771 H 1 UNK 0.0661
16 H5 -4.8248 -1.1496 0.0047 H 1 UNK 0.0661
17 H6 -4.3636 0.2905 -0.8707 H 1 UNK 0.0661
18 H7 -4.3607 0.2917 0.8766 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 7 1
2 1 9 1
3 2 8 1
4 2 10 1
5 3 7 2
6 4 8 2
7 5 6 2
8 5 7 1
9 6 8 1
10 5 11 1
11 6 12 1
12 9 13 1
13 9 14 1
14 9 15 1
15 10 16 1
16 10 17 1
17 10 18 1
@<TRIPOS>MOLECULE
FDBD01570
77 79 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 12.6989 -12.0947 -0.0192 O.3 1 UNK -0.4608
2 C 13.6524 -11.6509 0.9563 C.3 1 UNK 0.1325
3 C1 14.9689 -12.4376 0.8146 C.3 1 UNK 0.1706
4 C2 15.5943 -12.1276 -0.5622 C.3 1 UNK 0.1325
5 O1 16.9808 -11.7906 -0.4192 O.3 1 UNK -0.4608
6 O2 14.7041 -13.8437 0.9425 O.3 1 UNK -0.4544
7 C3 17.1634 -10.5826 0.1250 C.2 1 UNK 0.3072
8 C4 18.5952 -10.2181 0.3841 C.3 1 UNK 0.0452
9 O3 16.2587 -9.8097 0.4017 O.2 1 UNK -0.2509
10 C5 19.1334 -11.0771 1.5443 C.3 1 UNK -0.0390
11 C6 20.5878 -10.6790 1.8572 C.3 1 UNK -0.0272
12 C7 21.5383 -11.4245 0.9272 C.ar 1 UNK -0.0473
13 C8 22.2944 -12.4932 1.4154 C.ar 1 UNK -0.0586
14 C9 23.1525 -13.1894 0.5605 C.ar 1 UNK -0.0615
15 C10 23.2559 -12.8148 -0.7818 C.ar 1 UNK -0.0617
16 C11 22.5107 -11.7369 -1.2664 C.ar 1 UNK -0.0615
17 C12 21.6544 -11.0392 -0.4108 C.ar 1 UNK -0.0586
18 C13 11.5243 -11.4684 0.1077 C.2 1 UNK 0.3072
19 O4 11.2967 -10.6154 0.9528 O.2 1 UNK -0.2509
20 C14 10.4783 -11.8989 -0.8826 C.3 1 UNK 0.0452
21 C15 9.1332 -11.1888 -0.6323 C.3 1 UNK -0.0390
22 C16 8.0254 -11.8742 -1.4529 C.3 1 UNK -0.0272
23 C17 6.6638 -11.3976 -0.9610 C.ar 1 UNK -0.0473
24 C18 6.0434 -10.3044 -1.5707 C.ar 1 UNK -0.0586
25 C19 4.7935 -9.8711 -1.1206 C.ar 1 UNK -0.0615
26 C20 4.1654 -10.5291 -0.0598 C.ar 1 UNK -0.0617
27 C21 4.7869 -11.6218 0.5501 C.ar 1 UNK -0.0615
28 C22 6.0359 -12.0565 0.0996 C.ar 1 UNK -0.0586
29 C23 15.7945 -14.5859 1.1864 C.2 1 UNK 0.3076
30 C24 17.1241 -13.9044 1.3994 C.3 1 UNK 0.0452
31 O5 15.6953 -15.8011 1.2429 O.2 1 UNK -0.2508
32 C25 18.2606 -14.9179 1.6366 C.3 1 UNK -0.0390
33 C26 19.6222 -14.2249 1.4449 C.3 1 UNK -0.0272
34 C27 19.9670 -14.1651 -0.0393 C.ar 1 UNK -0.0473
35 C28 20.8576 -15.0914 -0.5876 C.ar 1 UNK -0.0586
36 C29 21.1852 -15.0255 -1.9442 C.ar 1 UNK -0.0615
37 C30 20.6169 -14.0390 -2.7543 C.ar 1 UNK -0.0617
38 C31 19.7183 -13.1183 -2.2090 C.ar 1 UNK -0.0615
39 C32 19.3953 -13.1829 -0.8513 C.ar 1 UNK -0.0586
40 H 13.2525 -11.8059 1.9366 H 1 UNK 0.0736
41 H1 13.8503 -10.6109 0.8010 H 1 UNK 0.0736
42 H2 15.6546 -12.1486 1.5835 H 1 UNK 0.0803
43 H3 15.0758 -11.3042 -1.0072 H 1 UNK 0.0736
44 H4 15.5111 -12.9948 -1.1834 H 1 UNK 0.0736
45 H5 18.6594 -9.1825 0.6456 H 1 UNK 0.0378
46 H6 19.1770 -10.3966 -0.4960 H 1 UNK 0.0378
47 H7 19.0997 -12.1100 1.2669 H 1 UNK 0.0274
48 H8 18.5287 -10.9170 2.4124 H 1 UNK 0.0274
49 H9 20.8143 -10.9300 2.8724 H 1 UNK 0.0313
50 H10 20.7050 -9.6254 1.7118 H 1 UNK 0.0313
51 H11 22.2190 -12.7682 2.4072 H 1 UNK 0.0620
52 H12 23.7098 -13.9800 0.9202 H 1 UNK 0.0618
53 H13 23.8830 -13.3346 -1.4155 H 1 UNK 0.0618
54 H14 22.5927 -11.4561 -2.2561 H 1 UNK 0.0618
55 H15 21.1079 -10.2395 -0.7670 H 1 UNK 0.0620
56 H16 10.3340 -12.9557 -0.7979 H 1 UNK 0.0378
57 H17 10.8177 -11.6368 -1.8629 H 1 UNK 0.0378
58 H18 9.2118 -10.1633 -0.9273 H 1 UNK 0.0274
59 H19 8.8904 -11.2452 0.4083 H 1 UNK 0.0274
60 H20 8.0970 -12.9351 -1.3335 H 1 UNK 0.0313
61 H21 8.1397 -11.6244 -2.4870 H 1 UNK 0.0313
62 H22 6.5079 -9.8172 -2.3530 H 1 UNK 0.0620
63 H23 4.3340 -9.0647 -1.5718 H 1 UNK 0.0618
64 H24 3.2428 -10.2081 0.2730 H 1 UNK 0.0618
65 H25 4.3232 -12.1079 1.3335 H 1 UNK 0.0618
66 H26 6.4947 -12.8639 0.5498 H 1 UNK 0.0620
67 H27 17.0505 -13.2621 2.2520 H 1 UNK 0.0378
68 H28 17.3561 -13.3485 0.5151 H 1 UNK 0.0378
69 H29 18.1701 -15.7236 0.9384 H 1 UNK 0.0274
70 H30 18.1938 -15.2981 2.6345 H 1 UNK 0.0274
71 H31 20.3780 -14.7772 1.9632 H 1 UNK 0.0313
72 H32 19.5705 -13.2302 1.8359 H 1 UNK 0.0313
73 H33 21.2732 -15.8238 0.0090 H 1 UNK 0.0620
74 H34 21.8475 -15.7060 -2.3483 H 1 UNK 0.0618
75 H35 20.8610 -13.9904 -3.7558 H 1 UNK 0.0618
76 H36 19.2943 -12.3924 -2.8077 H 1 UNK 0.0618
77 H37 18.7324 -12.5030 -0.4472 H 1 UNK 0.0620
@<TRIPOS>BOND
1 1 2 1
2 1 18 1
3 2 3 1
4 3 4 1
5 3 6 1
6 4 5 1
7 5 7 1
8 6 29 1
9 7 8 1
10 7 9 2
11 8 10 1
12 10 11 1
13 11 12 1
14 12 13 ar
15 12 17 ar
16 13 14 ar
17 14 15 ar
18 15 16 ar
19 16 17 ar
20 18 19 2
21 18 20 1
22 20 21 1
23 21 22 1
24 22 23 1
25 23 24 ar
26 23 28 ar
27 24 25 ar
28 25 26 ar
29 26 27 ar
30 27 28 ar
31 29 30 1
32 29 31 2
33 30 32 1
34 32 33 1
35 33 34 1
36 34 35 ar
37 34 39 ar
38 35 36 ar
39 36 37 ar
40 37 38 ar
41 38 39 ar
42 2 40 1
43 2 41 1
44 3 42 1
45 4 43 1
46 4 44 1
47 8 45 1
48 8 46 1
49 10 47 1
50 10 48 1
51 11 49 1
52 11 50 1
53 13 51 1
54 14 52 1
55 15 53 1
56 16 54 1
57 17 55 1
58 20 56 1
59 20 57 1
60 21 58 1
61 21 59 1
62 22 60 1
63 22 61 1
64 24 62 1
65 25 63 1
66 26 64 1
67 27 65 1
68 28 66 1
69 30 67 1
70 30 68 1
71 32 69 1
72 32 70 1
73 33 71 1
74 33 72 1
75 35 73 1
76 36 74 1
77 37 75 1
78 38 76 1
79 39 77 1
@<TRIPOS>MOLECULE
FDBD01571
31 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.5507 -0.0500 2.1528 O.2 1 UNK -0.2733
2 O1 0.8900 2.3869 -0.0163 O.2 1 UNK -0.2694
3 O2 -0.2752 -2.0895 -0.2154 O.2 1 UNK -0.2695
4 O3 -5.5350 -0.2728 -0.1446 O.2 1 UNK -0.2754
5 N -0.1014 0.2578 -0.1311 N.am 1 UNK -0.2220
6 N1 -3.5166 -0.1781 0.9640 N.am 1 UNK -0.2548
7 N2 3.8440 2.1398 0.0582 N.pl3 1 UNK -0.3574
8 C -1.4922 0.6243 -0.1682 C.3 1 UNK 0.1109
9 C1 -2.1691 0.0919 -1.4210 C.3 1 UNK -0.0170
10 C2 -3.6381 0.4734 -1.4010 C.3 1 UNK 0.0265
11 C3 -2.1518 0.0807 1.0866 C.2 1 UNK 0.2402
12 C4 0.9293 1.1713 -0.0623 C.2 1 UNK 0.2563
13 C5 0.3481 -1.0456 -0.1606 C.2 1 UNK 0.2546
14 C6 2.1589 0.3792 -0.0566 C.ar 1 UNK 0.0700
15 C7 1.8074 -0.9613 -0.1161 C.ar 1 UNK 0.0512
16 C8 -4.3261 -0.0423 -0.1595 C.2 1 UNK 0.2193
17 C9 3.4759 0.7869 -0.0025 C.ar 1 UNK 0.0375
18 C10 2.7542 -1.9647 -0.1246 C.ar 1 UNK -0.0488
19 C11 4.4529 -0.2127 -0.0105 C.ar 1 UNK -0.0403
20 C12 4.0956 -1.5752 -0.0712 C.ar 1 UNK -0.0593
21 H -3.9662 -0.4989 1.7790 H 1 UNK 0.1575
22 H1 3.1507 2.8388 0.0635 H 1 UNK 0.1423
23 H2 4.7955 2.3899 0.0955 H 1 UNK 0.1423
24 H3 -1.5884 1.6895 -0.1994 H 1 UNK 0.0602
25 H4 -2.0774 -0.9737 -1.4509 H 1 UNK 0.0293
26 H5 -1.7020 0.5136 -2.2864 H 1 UNK 0.0293
27 H6 -4.1173 0.0573 -2.2625 H 1 UNK 0.0359
28 H7 -3.7081 1.5411 -1.4051 H 1 UNK 0.0359
29 H8 2.4838 -2.9597 -0.1685 H 1 UNK 0.0625
30 H9 5.4500 0.0504 0.0286 H 1 UNK 0.0636
31 H10 4.8349 -2.2952 -0.0763 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 11 2
2 2 12 2
3 3 13 2
4 4 16 2
5 5 8 1
6 5 12 am
7 5 13 am
8 6 11 am
9 6 16 am
10 7 17 1
11 8 9 1
12 8 11 1
13 9 10 1
14 10 16 1
15 12 14 1
16 13 15 1
17 14 15 ar
18 14 17 ar
19 15 18 ar
20 17 19 ar
21 18 20 ar
22 19 20 ar
23 6 21 1
24 7 22 1
25 7 23 1
26 8 24 1
27 9 25 1
28 9 26 1
29 10 27 1
30 10 28 1
31 18 29 1
32 19 30 1
33 20 31 1
@<TRIPOS>MOLECULE
FDBD01572
60 64 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I 8.1397 0.0908 -1.4560 I 1 UNK -0.0437
2 F 4.7527 1.4562 2.4977 F 1 UNK -0.2012
3 O 1.9601 -1.2254 1.6708 O.2 1 UNK -0.2132
4 O1 -1.5972 -3.5034 0.2015 O.2 1 UNK -0.1523
5 O2 -0.8339 3.2778 -1.7689 O.2 1 UNK -0.2418
6 O3 -4.0771 2.5950 1.1494 O.2 1 UNK -0.2758
7 N 0.3928 -2.3856 0.4389 N.am 1 UNK -0.0324
8 N1 -1.5651 -1.2031 -0.2637 N.am 1 UNK -0.0311
9 N2 0.7398 2.3116 -0.3664 N.am 1 UNK -0.1593
10 N3 2.4538 1.2413 0.9433 N.pl3 1 UNK -0.2017
11 N4 -5.7832 1.0969 0.5142 N.am 1 UNK -0.2855
12 C 1.0612 -3.6540 0.7246 C.3 1 UNK 0.1678
13 C1 1.3307 -4.6094 -0.3750 C.3 1 UNK 0.0157
14 C2 2.4584 -3.8690 0.2824 C.3 1 UNK 0.0157
15 C3 1.0357 -1.2229 0.8599 C.2 1 UNK 0.4374
16 C4 -0.9707 -2.4417 0.0961 C.2 1 UNK 0.6725
17 C5 0.4910 0.0356 0.2525 C.2 1 UNK 0.2451
18 C6 -0.8022 -0.0265 -0.4236 C.2 1 UNK 0.2506
19 C7 1.2349 1.1758 0.2982 C.2 1 UNK 0.2934
20 C8 -1.1803 1.0106 -1.2091 C.2 1 UNK 0.1084
21 C9 -3.0159 -1.1850 -0.3000 C.ar 1 UNK 0.2177
22 C10 -0.4136 2.2997 -1.1473 C.2 1 UNK 0.3366
23 C11 -2.2900 1.0285 -2.2321 C.3 1 UNK -0.0262
24 C12 -3.6936 -0.0526 0.1247 C.ar 1 UNK 0.0310
25 C13 -3.6985 -2.3014 -0.7584 C.ar 1 UNK 0.0099
26 C14 1.4914 3.5678 -0.2789 C.3 1 UNK 0.0777
27 C15 3.7137 0.9889 0.4135 C.ar 1 UNK 0.1540
28 C16 -5.0879 -0.0359 0.0899 C.ar 1 UNK 0.0396
29 C17 -5.0927 -2.2848 -0.7931 C.ar 1 UNK -0.0538
30 C18 -5.7875 -1.1520 -0.3690 C.ar 1 UNK -0.0401
31 C19 4.8660 1.0999 1.2104 C.ar 1 UNK 0.1687
32 C20 3.8621 0.6149 -0.9330 C.ar 1 UNK -0.0132
33 C21 6.1291 0.8444 0.6765 C.ar 1 UNK -0.0093
34 C22 5.1252 0.3593 -1.4668 C.ar 1 UNK -0.0446
35 C23 6.2587 0.4740 -0.6620 C.ar 1 UNK 0.0164
36 C24 -5.2591 2.3012 1.0026 C.2 1 UNK 0.2141
37 C25 -6.3484 3.2825 1.3560 C.3 1 UNK 0.0125
38 H 2.4273 1.4978 1.8934 H 1 UNK 0.2983
39 H1 -6.7650 1.0434 0.4642 H 1 UNK 0.1548
40 H2 0.5533 -3.7130 1.6645 H 1 UNK 0.1065
41 H3 1.0432 -4.3685 -1.3771 H 1 UNK 0.0331
42 H4 1.1036 -5.6387 -0.5590 H 1 UNK 0.0331
43 H5 3.1464 -4.3910 0.9141 H 1 UNK 0.0331
44 H6 3.2525 -3.2377 -0.0580 H 1 UNK 0.0331
45 H7 -2.7954 0.0854 -2.2266 H 1 UNK 0.0282
46 H8 -1.8771 1.2062 -3.2031 H 1 UNK 0.0282
47 H9 -2.9841 1.8065 -1.9918 H 1 UNK 0.0282
48 H10 -3.1713 0.7705 0.4635 H 1 UNK 0.0702
49 H11 -3.1797 -3.1370 -1.0710 H 1 UNK 0.0683
50 H12 2.3461 3.4290 0.3496 H 1 UNK 0.0694
51 H13 0.8648 4.3303 0.1345 H 1 UNK 0.0694
52 H14 1.8117 3.8607 -1.2569 H 1 UNK 0.0694
53 H15 -5.6103 -3.1106 -1.1325 H 1 UNK 0.0620
54 H16 -6.8191 -1.1397 -0.3948 H 1 UNK 0.0636
55 H17 3.0273 0.5284 -1.5335 H 1 UNK 0.0659
56 H18 6.9678 0.9294 1.2719 H 1 UNK 0.0658
57 H19 5.2211 0.0853 -2.4571 H 1 UNK 0.0629
58 H20 -5.9089 4.1861 1.7238 H 1 UNK 0.0323
59 H21 -6.9785 2.8596 2.1103 H 1 UNK 0.0323
60 H22 -6.9307 3.4981 0.4846 H 1 UNK 0.0323
@<TRIPOS>BOND
1 1 35 1
2 2 31 1
3 3 15 2
4 4 16 2
5 5 22 2
6 6 36 2
7 7 12 1
8 7 15 am
9 7 16 am
10 8 16 am
11 8 18 1
12 8 21 1
13 9 19 1
14 9 22 am
15 9 26 1
16 10 19 1
17 10 27 1
18 11 28 1
19 11 36 am
20 12 13 1
21 12 14 1
22 13 14 1
23 15 17 1
24 17 18 1
25 17 19 2
26 18 20 2
27 20 22 1
28 20 23 1
29 21 24 ar
30 21 25 ar
31 24 28 ar
32 25 29 ar
33 27 31 ar
34 27 32 ar
35 28 30 ar
36 29 30 ar
37 31 33 ar
38 32 34 ar
39 33 35 ar
40 34 35 ar
41 36 37 1
42 10 38 1
43 11 39 1
44 12 40 1
45 13 41 1
46 13 42 1
47 14 43 1
48 14 44 1
49 23 45 1
50 23 46 1
51 23 47 1
52 24 48 1
53 25 49 1
54 26 50 1
55 26 51 1
56 26 52 1
57 29 53 1
58 30 54 1
59 32 55 1
60 33 56 1
61 34 57 1
62 37 58 1
63 37 59 1
64 37 60 1
@<TRIPOS>MOLECULE
FDBD01573
55 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 3.8392 -0.0845 -0.7849 S.2 1 UNK -0.0694
2 S1 -4.2236 1.3647 0.5414 S.O2 1 UNK 0.0779
3 F -0.3797 2.1565 -0.1792 F 1 UNK -0.2028
4 F1 -2.6675 2.2386 -1.8522 F 1 UNK -0.2033
5 F2 -4.4033 -1.6074 0.3301 F 1 UNK -0.2033
6 O -5.0460 2.3643 -0.1142 O.2 1 UNK -0.1498
7 O1 -4.8082 0.4968 1.5456 O.2 1 UNK -0.1498
8 N 2.5231 1.7559 0.4656 N.ar 1 UNK -0.2427
9 N1 -2.8101 2.1245 1.1680 N.pl3 1 UNK -0.2133
10 N2 2.7421 -2.8042 0.3973 N.ar 1 UNK -0.2141
11 N3 1.1709 -4.5169 -0.2392 N.ar 1 UNK -0.2231
12 N4 3.1733 -5.0649 0.8548 N.pl3 1 UNK -0.3275
13 C 4.6745 2.5855 -0.5651 C.3 1 UNK 0.0109
14 C1 3.6142 1.5237 -0.2298 C.ar 1 UNK 0.0849
15 C2 4.2568 3.9447 0.0369 C.3 1 UNK -0.0541
16 C3 4.8022 2.7267 -2.0974 C.3 1 UNK -0.0541
17 C4 6.0825 2.2577 -0.0185 C.3 1 UNK -0.0541
18 C5 1.8045 0.5813 0.5740 C.ar 1 UNK 0.0905
19 C6 2.3588 -0.5231 -0.0384 C.ar 1 UNK 0.0653
20 C7 0.5590 0.5453 1.2895 C.ar 1 UNK 0.0386
21 C8 -0.5085 1.3457 0.8828 C.ar 1 UNK 0.1548
22 C9 1.9029 -1.8898 -0.1320 C.ar 1 UNK 0.0847
23 C10 -1.7154 1.3064 1.5812 C.ar 1 UNK 0.0838
24 C11 0.4198 -0.2944 2.3947 C.ar 1 UNK -0.0497
25 C12 -1.8546 0.4667 2.6864 C.ar 1 UNK -0.0365
26 C13 -0.7870 -0.3334 3.0932 C.ar 1 UNK -0.0592
27 C14 0.6975 -2.2072 -0.7240 C.ar 1 UNK -0.0168
28 C15 -3.5498 0.3378 -0.7333 C.ar 1 UNK 0.1784
29 C16 -2.8437 0.9113 -1.7907 C.ar 1 UNK 0.1527
30 C17 -3.7258 -1.0450 -0.6806 C.ar 1 UNK 0.1527
31 C18 0.3801 -3.5500 -0.7491 C.ar 1 UNK 0.0332
32 C19 2.3199 -4.0801 0.3108 C.ar 1 UNK 0.2131
33 C20 -2.3134 0.1019 -2.7955 C.ar 1 UNK -0.0243
34 C21 -3.1955 -1.8543 -1.6855 C.ar 1 UNK -0.0243
35 C22 -2.4891 -1.2808 -2.7428 C.ar 1 UNK -0.0562
36 H -2.7581 3.1050 1.2398 H 1 UNK 0.1738
37 H1 4.0266 -4.8021 1.2696 H 1 UNK 0.1452
38 H2 2.9150 -6.0142 0.8192 H 1 UNK 0.1452
39 H3 3.2827 4.2082 -0.3190 H 1 UNK 0.0239
40 H4 4.9594 4.6961 -0.2574 H 1 UNK 0.0239
41 H5 4.2388 3.8716 1.1043 H 1 UNK 0.0239
42 H6 3.8441 2.9548 -2.5156 H 1 UNK 0.0239
43 H7 5.1626 1.8082 -2.5114 H 1 UNK 0.0239
44 H8 5.4884 3.5150 -2.3270 H 1 UNK 0.0239
45 H9 6.0363 2.1516 1.0452 H 1 UNK 0.0239
46 H10 6.7558 3.0507 -0.2689 H 1 UNK 0.0239
47 H11 6.4301 1.3439 -0.4534 H 1 UNK 0.0239
48 H12 1.2096 -0.8867 2.6955 H 1 UNK 0.0625
49 H13 -2.7475 0.4375 3.2030 H 1 UNK 0.0637
50 H14 -0.8899 -0.9543 3.9111 H 1 UNK 0.0618
51 H15 0.0741 -1.4874 -1.1220 H 1 UNK 0.0654
52 H16 -0.5133 -3.8306 -1.1827 H 1 UNK 0.0831
53 H17 -1.7910 0.5262 -3.5779 H 1 UNK 0.0647
54 H18 -3.3258 -2.8773 -1.6467 H 1 UNK 0.0647
55 H19 -2.0965 -1.8795 -3.4860 H 1 UNK 0.0619
@<TRIPOS>BOND
1 1 14 ar
2 1 19 ar
3 2 6 2
4 2 7 2
5 2 9 1
6 2 28 1
7 3 21 1
8 4 29 1
9 5 30 1
10 8 14 ar
11 8 18 ar
12 9 23 1
13 10 22 ar
14 10 32 ar
15 11 31 ar
16 11 32 ar
17 12 32 1
18 13 14 1
19 13 15 1
20 13 16 1
21 13 17 1
22 18 19 ar
23 18 20 1
24 19 22 1
25 20 21 ar
26 20 24 ar
27 21 23 ar
28 22 27 ar
29 23 25 ar
30 24 26 ar
31 25 26 ar
32 27 31 ar
33 28 29 ar
34 28 30 ar
35 29 33 ar
36 30 34 ar
37 33 35 ar
38 34 35 ar
39 9 36 1
40 12 37 1
41 12 38 1
42 15 39 1
43 15 40 1
44 15 41 1
45 16 42 1
46 16 43 1
47 16 44 1
48 17 45 1
49 17 46 1
50 17 47 1
51 24 48 1
52 25 49 1
53 26 50 1
54 27 51 1
55 31 52 1
56 33 53 1
57 34 54 1
58 35 55 1
@<TRIPOS>MOLECULE
FDBD01575
60 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 6.7539 0.3545 2.5478 Cl 1 UNK -0.0805
2 F 7.5211 2.6146 0.7892 F 1 UNK -0.2040
3 O -5.3715 -4.2782 0.3038 O.3 1 UNK -0.3760
4 O1 -2.9503 -2.5342 -0.2451 O.3 1 UNK -0.4845
5 O2 -0.9353 2.1239 -0.7148 O.2 1 UNK -0.2705
6 N -2.2189 0.1647 -0.4919 N.am 1 UNK -0.2790
7 N1 1.6135 -3.8702 -0.4124 N.ar 1 UNK -0.2352
8 N2 2.8723 0.0549 -0.7815 N.pl3 1 UNK -0.2988
9 N3 3.3729 -2.2393 -0.6385 N.ar 1 UNK -0.2200
10 N4 -4.5571 5.4422 0.3871 N.4 1 UNK 0.2338
11 C -3.3422 -3.2285 0.9341 C.3 1 UNK 0.1255
12 C1 -4.4857 -2.5058 1.6030 C.3 1 UNK 0.0099
13 C2 -3.9788 -4.5460 0.5424 C.3 1 UNK 0.0846
14 C3 -5.6739 -2.9594 0.7786 C.3 1 UNK 0.0512
15 C4 -1.6370 -2.1836 -0.3491 C.ar 1 UNK 0.1442
16 C5 -1.2604 -0.8508 -0.4717 C.ar 1 UNK 0.0766
17 C6 -0.6646 -3.1879 -0.3304 C.ar 1 UNK 0.0081
18 C7 1.0603 -1.5409 -0.5557 C.ar 1 UNK 0.0424
19 C8 0.6924 -2.8908 -0.4324 C.ar 1 UNK 0.0796
20 C9 0.0884 -0.5253 -0.5753 C.ar 1 UNK -0.0244
21 C10 2.4247 -1.2835 -0.6550 C.ar 1 UNK 0.1339
22 C11 -2.0100 1.5451 -0.6083 C.2 1 UNK 0.2410
23 C12 2.9035 -3.4914 -0.5170 C.ar 1 UNK 0.1187
24 C13 4.0519 0.7015 -0.3795 C.ar 1 UNK 0.0339
25 C14 -3.2986 2.2997 -0.5893 C.2 1 UNK 0.0015
26 C15 -4.5632 4.4538 -0.6865 C.3 1 UNK -0.0131
27 C16 -3.3059 3.6365 -0.6897 C.2 1 UNK -0.0346
28 C17 4.7386 0.2607 0.7519 C.ar 1 UNK -0.0194
29 C18 4.5370 1.7850 -1.1117 C.ar 1 UNK -0.0377
30 C19 5.9106 0.9032 1.1509 C.ar 1 UNK 0.0778
31 C20 5.7090 2.4277 -0.7125 C.ar 1 UNK -0.0232
32 C21 -5.4729 6.5415 0.0795 C.3 1 UNK -0.0431
33 C22 -4.9197 4.8197 1.6612 C.3 1 UNK -0.0431
34 C23 6.3958 1.9868 0.4187 C.ar 1 UNK 0.1417
35 H -3.1566 -0.1251 -0.4149 H 1 UNK 0.1552
36 H1 2.2322 0.6459 -1.2401 H 1 UNK 0.1536
37 H2 -3.6132 5.8202 0.4682 H 1 UNK 0.2031
38 H3 -2.4743 -3.3217 1.5530 H 1 UNK 0.0757
39 H4 -4.3586 -1.4447 1.5500 H 1 UNK 0.0324
40 H5 -4.5789 -2.7208 2.6470 H 1 UNK 0.0324
41 H6 -3.5195 -4.9278 -0.3454 H 1 UNK 0.0597
42 H7 -3.8545 -5.2774 1.3134 H 1 UNK 0.0597
43 H8 -6.5559 -2.9794 1.3841 H 1 UNK 0.0561
44 H9 -5.8525 -2.2901 -0.0369 H 1 UNK 0.0561
45 H10 -0.9592 -4.1727 -0.2389 H 1 UNK 0.0676
46 H11 0.3754 0.4618 -0.6665 H 1 UNK 0.0645
47 H12 3.6068 -4.2464 -0.5020 H 1 UNK 0.1048
48 H13 -4.1903 1.7882 -0.4982 H 1 UNK 0.0668
49 H14 -4.6506 4.9605 -1.6248 H 1 UNK 0.0861
50 H15 -5.3913 3.7944 -0.5304 H 1 UNK 0.0861
51 H16 -2.4019 4.1272 -0.7733 H 1 UNK 0.0626
52 H17 4.3795 -0.5408 1.2937 H 1 UNK 0.0652
53 H18 4.0290 2.1112 -1.9487 H 1 UNK 0.0637
54 H19 6.0679 3.2294 -1.2541 H 1 UNK 0.0647
55 H20 -6.4692 6.1615 -0.0090 H 1 UNK 0.0778
56 H21 -5.1828 7.0000 -0.8427 H 1 UNK 0.0778
57 H22 -5.4363 7.2667 0.8654 H 1 UNK 0.0778
58 H23 -5.9089 4.4175 1.5929 H 1 UNK 0.0778
59 H24 -4.8860 5.5536 2.4391 H 1 UNK 0.0778
60 H25 -4.2293 4.0329 1.8830 H 1 UNK 0.0778
@<TRIPOS>BOND
1 1 30 1
2 2 34 1
3 3 13 1
4 3 14 1
5 4 11 1
6 4 15 1
7 5 22 2
8 6 16 1
9 6 22 am
10 7 19 ar
11 7 23 ar
12 8 21 1
13 8 24 1
14 9 21 ar
15 9 23 ar
16 10 26 1
17 10 32 1
18 10 33 1
19 11 12 1
20 11 13 1
21 12 14 1
22 15 16 ar
23 15 17 ar
24 16 20 ar
25 17 19 ar
26 18 19 ar
27 18 20 ar
28 18 21 ar
29 22 25 1
30 24 28 ar
31 24 29 ar
32 25 27 2
33 26 27 1
34 28 30 ar
35 29 31 ar
36 30 34 ar
37 31 34 ar
38 6 35 1
39 8 36 1
40 10 37 1
41 11 38 1
42 12 39 1
43 12 40 1
44 13 41 1
45 13 42 1
46 14 43 1
47 14 44 1
48 17 45 1
49 20 46 1
50 23 47 1
51 25 48 1
52 26 49 1
53 26 50 1
54 27 51 1
55 28 52 1
56 29 53 1
57 31 54 1
58 32 55 1
59 32 56 1
60 32 57 1
61 33 58 1
62 33 59 1
63 33 60 1
@<TRIPOS>MOLECULE
FDBD01576
41 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.3288 0.5198 1.6349 O.2 1 UNK -0.2746
2 N -1.5595 -1.3190 0.2234 N.am 1 UNK -0.3013
3 N1 -1.5033 3.7383 0.4953 N.4 1 UNK 0.2187
4 C -0.1126 0.5996 -0.3590 C.3 1 UNK 0.0801
5 C1 -0.5098 1.9578 -0.8399 C.3 1 UNK 0.0183
6 C2 -0.5954 0.7770 -1.7621 C.3 1 UNK -0.0256
7 C3 -1.7682 2.5928 -0.3712 C.3 1 UNK -0.0312
8 C4 1.3158 0.2711 -0.1340 C.ar 1 UNK -0.0320
9 C5 -1.0548 -0.0671 0.5912 C.2 1 UNK 0.2265
10 C6 1.9240 0.5718 1.0890 C.ar 1 UNK -0.0576
11 C7 2.0661 -0.3395 -1.1441 C.ar 1 UNK -0.0576
12 C8 -2.8731 -1.7823 0.6495 C.3 1 UNK 0.0118
13 C9 -0.8044 -2.2473 -0.6128 C.3 1 UNK 0.0118
14 C10 3.2683 0.2651 1.2998 C.ar 1 UNK -0.0615
15 C11 3.4105 -0.6462 -0.9332 C.ar 1 UNK -0.0615
16 C12 4.0114 -0.3439 0.2888 C.ar 1 UNK -0.0617
17 C13 -3.9313 -1.3915 -0.3304 C.3 1 UNK -0.0493
18 C14 0.0450 -3.1565 0.2149 C.3 1 UNK -0.0493
19 H -2.3873 4.1480 0.7971 H 1 UNK 0.1994
20 H1 -0.9633 4.4351 -0.0178 H 1 UNK 0.1994
21 H2 -0.9743 3.4319 1.3118 H 1 UNK 0.1994
22 H3 -0.0287 2.9134 -0.8571 H 1 UNK 0.0366
23 H4 -1.5508 0.3924 -2.0522 H 1 UNK 0.0283
24 H5 -0.2077 0.5436 -2.7317 H 1 UNK 0.0283
25 H6 -2.3280 2.9228 -1.2213 H 1 UNK 0.0816
26 H7 -2.3187 1.8682 0.1917 H 1 UNK 0.0816
27 H8 1.3760 1.0224 1.8385 H 1 UNK 0.0621
28 H9 1.6235 -0.5640 -2.0489 H 1 UNK 0.0621
29 H10 -3.1030 -1.3507 1.6012 H 1 UNK 0.0462
30 H11 -2.8500 -2.8501 0.7134 H 1 UNK 0.0462
31 H12 -0.1753 -1.6883 -1.2736 H 1 UNK 0.0462
32 H13 -1.4987 -2.8447 -1.1659 H 1 UNK 0.0462
33 H14 3.7130 0.4888 2.2038 H 1 UNK 0.0618
34 H15 3.9605 -1.0967 -1.6812 H 1 UNK 0.0618
35 H16 5.0060 -0.5709 0.4448 H 1 UNK 0.0618
36 H17 -3.9693 -0.3250 -0.4079 H 1 UNK 0.0245
37 H18 -4.8793 -1.7589 0.0030 H 1 UNK 0.0245
38 H19 -3.7030 -1.8108 -1.2880 H 1 UNK 0.0245
39 H20 0.7470 -2.5759 0.7762 H 1 UNK 0.0245
40 H21 0.5724 -3.8327 -0.4251 H 1 UNK 0.0245
41 H22 -0.5761 -3.7119 0.8862 H 1 UNK 0.0245
@<TRIPOS>BOND
1 1 9 2
2 2 9 am
3 2 12 1
4 2 13 1
5 3 7 1
6 4 5 1
7 4 6 1
8 4 8 1
9 4 9 1
10 5 6 1
11 5 7 1
12 8 10 ar
13 8 11 ar
14 10 14 ar
15 11 15 ar
16 12 17 1
17 13 18 1
18 14 16 ar
19 15 16 ar
20 3 19 1
21 3 20 1
22 3 21 1
23 5 22 1
24 6 23 1
25 6 24 1
26 7 25 1
27 7 26 1
28 10 27 1
29 11 28 1
30 12 29 1
31 12 30 1
32 13 31 1
33 13 32 1
34 14 33 1
35 15 34 1
36 16 35 1
37 17 36 1
38 17 37 1
39 17 38 1
40 18 39 1
41 18 40 1
42 18 41 1
@<TRIPOS>MOLECULE
FDBD01577
61 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 7.8507 -1.2048 -0.1459 S.2 1 UNK 0.0138
2 O -5.6157 -1.9253 0.9679 O.2 1 UNK -0.2749
3 O1 -4.4481 2.5453 0.7730 O.2 1 UNK -0.2749
4 N -4.6895 0.2265 1.0017 N.am 1 UNK -0.2417
5 N1 1.2356 -1.4364 -0.0753 N.4 1 UNK 0.2375
6 N2 4.0792 -1.1594 0.0214 N.pl3 1 UNK -0.3040
7 N3 6.3469 -1.8938 -0.0692 N.ar 1 UNK -0.1944
8 C -6.9731 0.0669 0.6303 C.3 1 UNK 0.0472
9 C1 -6.4740 1.4071 0.0772 C.3 1 UNK 0.0472
10 C2 -8.0175 -0.6591 -0.2077 C.3 1 UNK -0.0412
11 C3 -6.3474 1.4621 -1.4490 C.3 1 UNK -0.0412
12 C4 -7.7400 -0.6026 -1.7043 C.3 1 UNK -0.0523
13 C5 -7.5337 0.8337 -2.1644 C.3 1 UNK -0.0523
14 C6 -5.6951 -0.7105 0.8626 C.2 1 UNK 0.2256
15 C7 -5.0900 1.5089 0.6784 C.2 1 UNK 0.2256
16 C8 -3.3391 -0.0906 1.4228 C.3 1 UNK 0.0225
17 C9 -2.4197 -0.3982 0.2454 C.3 1 UNK -0.0319
18 C10 -0.9968 -0.7564 0.6865 C.3 1 UNK -0.0111
19 C11 -0.1148 -1.0893 -0.5165 C.3 1 UNK -0.0317
20 C12 1.8538 -0.3076 0.6319 C.3 1 UNK -0.0157
21 C13 2.0665 -1.8333 -1.2198 C.3 1 UNK -0.0157
22 C14 3.2568 -0.6660 1.1311 C.3 1 UNK 0.0538
23 C15 3.4646 -2.2431 -0.7553 C.3 1 UNK 0.0538
24 C16 5.4343 -0.9207 -0.0419 C.ar 1 UNK 0.1384
25 C17 5.9195 0.4318 -0.0813 C.ar 1 UNK 0.0307
26 C18 7.3147 0.4302 -0.1438 C.ar 1 UNK 0.0412
27 C19 5.2488 1.6746 -0.0678 C.ar 1 UNK -0.0502
28 C20 8.0635 1.6163 -0.1929 C.ar 1 UNK -0.0459
29 C21 5.9854 2.8624 -0.1166 C.ar 1 UNK -0.0610
30 C22 7.3744 2.8312 -0.1785 C.ar 1 UNK -0.0606
31 H 1.1678 -2.2256 0.5674 H 1 UNK 0.2034
32 H1 -7.5446 0.2040 1.5245 H 1 UNK 0.0402
33 H2 -7.1590 2.1926 0.3194 H 1 UNK 0.0402
34 H3 -8.9715 -0.2113 -0.0227 H 1 UNK 0.0273
35 H4 -7.9912 -1.6896 0.0792 H 1 UNK 0.0273
36 H5 -5.4592 0.9396 -1.7370 H 1 UNK 0.0273
37 H6 -6.3118 2.4936 -1.7313 H 1 UNK 0.0273
38 H7 -8.5711 -1.0232 -2.2309 H 1 UNK 0.0265
39 H8 -6.8486 -1.1583 -1.9080 H 1 UNK 0.0265
40 H9 -7.3527 0.8422 -3.2189 H 1 UNK 0.0265
41 H10 -8.4129 1.3984 -1.9342 H 1 UNK 0.0265
42 H11 -3.3715 -0.9452 2.0658 H 1 UNK 0.0469
43 H12 -2.9456 0.7662 1.9287 H 1 UNK 0.0469
44 H13 -2.3754 0.4625 -0.3887 H 1 UNK 0.0282
45 H14 -2.8230 -1.2462 -0.2676 H 1 UNK 0.0282
46 H15 -1.0358 -1.6053 1.3367 H 1 UNK 0.0317
47 H16 -0.5759 0.0867 1.1934 H 1 UNK 0.0317
48 H17 -0.5373 -1.9180 -1.0453 H 1 UNK 0.0814
49 H18 -0.0625 -0.2338 -1.1571 H 1 UNK 0.0814
50 H19 1.2424 -0.0439 1.4695 H 1 UNK 0.0830
51 H20 1.9367 0.5135 -0.0491 H 1 UNK 0.0830
52 H21 2.1488 -1.0089 -1.8970 H 1 UNK 0.0830
53 H22 1.6067 -2.6682 -1.7061 H 1 UNK 0.0830
54 H23 3.7156 0.2047 1.5510 H 1 UNK 0.0517
55 H24 3.1777 -1.4319 1.8741 H 1 UNK 0.0517
56 H25 3.3915 -3.1184 -0.1442 H 1 UNK 0.0517
57 H26 4.0718 -2.4457 -1.6127 H 1 UNK 0.0517
58 H27 4.2183 1.7061 -0.0221 H 1 UNK 0.0625
59 H28 9.0942 1.5915 -0.2384 H 1 UNK 0.0629
60 H29 5.4940 3.7699 -0.1066 H 1 UNK 0.0618
61 H30 7.9027 3.7170 -0.2143 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 7 ar
2 1 26 ar
3 2 14 2
4 3 15 2
5 4 14 am
6 4 15 am
7 4 16 1
8 5 19 1
9 5 20 1
10 5 21 1
11 6 22 1
12 6 23 1
13 6 24 1
14 7 24 ar
15 8 9 1
16 8 10 1
17 8 14 1
18 9 11 1
19 9 15 1
20 10 12 1
21 11 13 1
22 12 13 1
23 16 17 1
24 17 18 1
25 18 19 1
26 20 22 1
27 21 23 1
28 24 25 ar
29 25 26 ar
30 25 27 ar
31 26 28 ar
32 27 29 ar
33 28 30 ar
34 29 30 ar
35 5 31 1
36 8 32 1
37 9 33 1
38 10 34 1
39 10 35 1
40 11 36 1
41 11 37 1
42 12 38 1
43 12 39 1
44 13 40 1
45 13 41 1
46 16 42 1
47 16 43 1
48 17 44 1
49 17 45 1
50 18 46 1
51 18 47 1
52 19 48 1
53 19 49 1
54 20 50 1
55 20 51 1
56 21 52 1
57 21 53 1
58 22 54 1
59 22 55 1
60 23 56 1
61 23 57 1
62 27 58 1
63 28 59 1
64 29 60 1
65 30 61 1
@<TRIPOS>MOLECULE
FDBD01578
27 27 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 15.3221 -9.9553 0.6193 C.ar 1 UNK -0.0454
2 C1 13.9326 -10.0178 1.2455 C.3 1 UNK -0.0055
3 C2 16.0728 -11.1236 0.4651 C.ar 1 UNK -0.0585
4 C3 15.8429 -8.7281 0.2008 C.ar 1 UNK -0.0585
5 C4 12.8586 -10.2201 0.1581 C.3 1 UNK 0.0518
6 C5 17.3415 -11.0658 -0.1175 C.ar 1 UNK -0.0615
7 C6 17.1113 -8.6707 -0.3822 C.ar 1 UNK -0.0615
8 C7 12.9687 -11.6328 -0.4455 C.3 1 UNK -0.0424
9 N 12.9937 -9.2294 -0.8826 N.2 1 UNK -0.2883
10 C8 17.8599 -9.8397 -0.5424 C.ar 1 UNK -0.0617
11 C9 11.9815 -8.4561 -0.9448 C.2 1 UNK 0.0503
12 C10 10.7451 -8.4831 -0.0806 C.3 1 UNK 0.2254
13 Cl 11.1498 -8.1915 1.6159 Cl 1 UNK -0.0773
14 Cl1 9.6747 -7.1856 -0.6205 Cl 1 UNK -0.0773
15 Cl2 9.8805 -10.0163 -0.2516 Cl 1 UNK -0.0773
16 H 13.7392 -9.1028 1.7654 H 1 UNK 0.0334
17 H1 13.8963 -10.8433 1.9253 H 1 UNK 0.0334
18 H2 15.6905 -12.0285 0.7813 H 1 UNK 0.0620
19 H3 15.2910 -7.8646 0.3223 H 1 UNK 0.0620
20 H4 11.8966 -10.1090 0.6132 H 1 UNK 0.0544
21 H5 17.8956 -11.9286 -0.2340 H 1 UNK 0.0618
22 H6 17.4953 -7.7651 -0.6945 H 1 UNK 0.0618
23 H7 13.9288 -11.7515 -0.9028 H 1 UNK 0.0250
24 H8 12.2040 -11.7667 -1.1818 H 1 UNK 0.0250
25 H9 12.8499 -12.3617 0.3287 H 1 UNK 0.0250
26 H10 18.7960 -9.7975 -0.9747 H 1 UNK 0.0618
27 H11 12.0117 -7.7251 -1.6726 H 1 UNK 0.0821
@<TRIPOS>BOND
1 1 2 1
2 1 3 ar
3 1 4 ar
4 2 5 1
5 3 6 ar
6 4 7 ar
7 5 8 1
8 5 9 1
9 6 10 ar
10 7 10 ar
11 9 11 2
12 11 12 1
13 12 13 1
14 12 14 1
15 12 15 1
16 2 16 1
17 2 17 1
18 3 18 1
19 4 19 1
20 5 20 1
21 6 21 1
22 7 22 1
23 8 23 1
24 8 24 1
25 8 25 1
26 10 26 1
27 11 27 1
@<TRIPOS>MOLECULE
FDBD01580
60 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -4.8974 1.7953 1.1323 F 1 UNK -0.2451
2 F1 -7.3918 0.2902 -2.5963 F 1 UNK -0.2454
3 O 5.4001 -2.0594 -0.1787 O.3 1 UNK -0.3532
4 O1 3.9035 2.3575 0.3936 O.2 1 UNK -0.2692
5 O2 1.3597 2.8712 0.2162 O.3 1 UNK -0.3784
6 O3 -1.1465 1.7309 0.4860 O.2 1 UNK -0.2934
7 O4 -1.8097 -2.3049 0.3878 O.2 1 UNK -0.2748
8 N 4.6322 0.2242 -0.1360 N.am 1 UNK -0.2638
9 N1 2.0608 -0.7461 0.4854 N.4 1 UNK 0.2500
10 N2 -2.5738 -0.3665 1.4345 N.am 1 UNK -0.3142
11 C 4.2903 -1.1792 -0.3944 C.3 1 UNK 0.1675
12 C1 5.9431 0.7142 -0.5976 C.3 1 UNK 0.0280
13 C2 7.0350 -0.3386 -0.4073 C.3 1 UNK -0.0108
14 C3 3.2042 -1.6439 0.5620 C.3 1 UNK 0.0132
15 C4 6.5666 -1.6934 -0.9031 C.3 1 UNK 0.0519
16 C5 3.6551 1.1636 0.2213 C.2 1 UNK 0.2691
17 C6 2.2468 0.6338 0.3659 C.3 1 UNK 0.0905
18 C7 5.8583 1.1819 -2.0558 C.3 1 UNK -0.0463
19 C8 0.7718 -1.2401 0.6300 C.3 1 UNK -0.0125
20 C9 1.2167 1.5093 0.3583 C.3 1 UNK 0.1649
21 C10 -0.3380 -0.4920 0.6406 C.3 1 UNK 0.1359
22 C11 -0.1777 0.9783 0.4942 C.2 1 UNK 0.1845
23 C12 -1.6311 -1.1570 0.7984 C.2 1 UNK 0.2286
24 C13 -3.9259 -0.8000 1.7054 C.3 1 UNK 0.0171
25 C14 -4.8501 -0.5078 0.5586 C.3 1 UNK 0.0059
26 C15 -5.2924 0.7956 0.3318 C.3 1 UNK 0.1078
27 C16 -5.2662 -1.5415 -0.2804 C.3 1 UNK -0.0435
28 C17 -6.1511 1.0651 -0.7340 C.3 1 UNK 0.0098
29 C18 -6.1250 -1.2720 -1.3460 C.3 1 UNK -0.0213
30 C19 -6.5676 0.0313 -1.5729 C.3 1 UNK 0.1036
31 H 2.3012 3.0910 0.1380 H 1 UNK 0.2106
32 H1 2.2020 -0.9511 -0.5038 H 1 UNK 0.2044
33 H2 -2.3090 0.5386 1.7171 H 1 UNK 0.1487
34 H3 3.9769 -1.2181 -1.4167 H 1 UNK 0.0865
35 H4 6.2140 1.5557 0.0052 H 1 UNK 0.0499
36 H5 7.2768 -0.4097 0.6326 H 1 UNK 0.0305
37 H6 7.8967 -0.0457 -0.9700 H 1 UNK 0.0305
38 H7 2.8968 -2.6337 0.2961 H 1 UNK 0.0857
39 H8 3.5886 -1.6411 1.5606 H 1 UNK 0.0857
40 H9 6.3403 -1.6372 -1.9474 H 1 UNK 0.0561
41 H10 7.3345 -2.4237 -0.7552 H 1 UNK 0.0561
42 H11 1.2976 0.3568 0.7748 H 1 UNK 0.0981
43 H12 5.5881 0.3560 -2.6801 H 1 UNK 0.0248
44 H13 6.8087 1.5654 -2.3632 H 1 UNK 0.0248
45 H14 5.1189 1.9506 -2.1414 H 1 UNK 0.0248
46 H15 0.7704 -1.7667 1.5614 H 1 UNK 0.0826
47 H16 0.6534 -1.7497 -0.3034 H 1 UNK 0.0826
48 H17 2.2608 1.7152 0.4692 H 1 UNK 0.0736
49 H18 -1.3099 -0.0453 0.6137 H 1 UNK 0.0527
50 H19 -4.2840 -0.2914 2.5760 H 1 UNK 0.0465
51 H20 -3.9098 -1.8593 1.8556 H 1 UNK 0.0465
52 H21 -4.9376 0.5240 0.8282 H 1 UNK 0.0344
53 H22 -4.7432 0.1053 0.9374 H 1 UNK 0.0655
54 H23 -5.7585 -2.2624 0.3384 H 1 UNK 0.0270
55 H24 -4.3614 -1.8448 -0.7644 H 1 UNK 0.0270
56 H25 -5.6585 1.7856 -1.3529 H 1 UNK 0.0321
57 H26 -7.0558 1.3687 -0.2501 H 1 UNK 0.0321
58 H27 -6.9977 -1.8734 -1.1990 H 1 UNK 0.0293
59 H28 -5.5230 -1.4804 -2.2057 H 1 UNK 0.0293
60 H29 -7.5714 -0.2370 -1.3174 H 1 UNK 0.0652
@<TRIPOS>BOND
1 1 26 1
2 2 30 1
3 3 11 1
4 3 15 1
5 4 16 2
6 5 20 1
7 6 22 2
8 7 23 2
9 8 11 1
10 8 12 1
11 8 16 am
12 9 14 1
13 9 17 1
14 9 19 1
15 10 23 am
16 10 24 1
17 11 14 1
18 12 13 1
19 12 18 1
20 13 15 1
21 16 17 1
22 17 20 1
23 19 21 1
24 20 22 1
25 21 22 1
26 21 23 1
27 24 25 1
28 25 26 1
29 25 27 1
30 26 28 1
31 27 29 1
32 28 30 1
33 29 30 1
34 5 31 1
35 9 32 1
36 10 33 1
37 11 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 14 38 1
42 14 39 1
43 15 40 1
44 15 41 1
45 17 42 1
46 18 43 1
47 18 44 1
48 18 45 1
49 19 46 1
50 19 47 1
51 20 48 1
52 21 49 1
53 24 50 1
54 24 51 1
55 25 52 1
56 26 53 1
57 27 54 1
58 27 55 1
59 28 56 1
60 28 57 1
61 29 58 1
62 29 59 1
63 30 60 1
@<TRIPOS>MOLECULE
FDBD01581
51 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -5.6862 -0.5386 0.3128 F 1 UNK -0.2050
2 O 6.9635 0.8120 0.7113 O.3 1 UNK -0.4533
3 O1 5.1164 0.2999 1.9322 O.2 1 UNK -0.2259
4 N -2.5434 -0.2377 -1.0005 N.ar 1 UNK -0.0853
5 N1 -1.3396 0.3518 -1.1161 N.ar 1 UNK -0.1569
6 N2 -3.5358 -2.2945 -0.2035 N.ar 1 UNK -0.1925
7 N3 1.3083 0.9060 -1.0397 N.ar 1 UNK -0.2093
8 N4 1.6865 -1.2503 -0.0325 N.ar 1 UNK -0.2093
9 N5 4.9135 0.4837 -0.4145 N.am 1 UNK -0.2342
10 N6 3.1235 2.3648 -1.4678 N.pl3 1 UNK -0.3415
11 N7 3.8788 -1.9384 0.5405 N.pl3 1 UNK -0.3415
12 C -1.1555 -1.7217 -0.1675 C.ar 1 UNK 0.1015
13 C1 -2.4929 -1.4797 -0.4395 C.ar 1 UNK 0.3378
14 C2 -3.7229 0.4577 -1.4591 C.3 1 UNK 0.2040
15 C3 -0.4990 -0.5553 -0.6080 C.ar 1 UNK 0.1556
16 C4 -4.3310 1.2897 -0.3625 C.ar 1 UNK 0.0545
17 C5 0.9148 -0.2839 -0.5567 C.ar 1 UNK 0.1859
18 C6 -0.8168 -2.9464 0.4210 C.ar 1 UNK -0.0428
19 C7 3.5425 0.2200 -0.4647 C.ar 1 UNK 0.1184
20 C8 -1.8579 -3.8349 0.6903 C.ar 1 UNK -0.0425
21 C9 -5.2914 0.7324 0.4710 C.ar 1 UNK 0.1326
22 C10 -3.9221 2.6065 -0.2000 C.ar 1 UNK -0.0497
23 C11 2.6379 1.1268 -0.9779 C.ar 1 UNK 0.1437
24 C12 3.0044 -0.9633 -0.0016 C.ar 1 UNK 0.1437
25 C13 -3.1589 -3.4651 0.3656 C.ar 1 UNK 0.0342
26 C14 -5.8532 1.5066 1.4862 C.ar 1 UNK -0.0260
27 C15 -4.4842 3.3806 0.8152 C.ar 1 UNK -0.0611
28 C16 -5.4497 2.8307 1.6581 C.ar 1 UNK -0.0590
29 C17 5.7015 0.7561 -1.6543 C.3 1 UNK 0.0117
30 C18 5.6304 0.5050 0.8351 C.2 1 UNK 0.4069
31 C19 7.7186 0.8795 1.9272 C.3 1 UNK 0.0833
32 H -1.1282 1.2392 -1.4864 H 1 UNK 0.2368
33 H1 2.4968 3.0274 -1.8386 H 1 UNK 0.1438
34 H2 4.0875 2.5622 -1.4373 H 1 UNK 0.1438
35 H3 3.5180 -2.7903 0.8772 H 1 UNK 0.1438
36 H4 4.8469 -1.7637 0.5804 H 1 UNK 0.1438
37 H5 -4.4432 -0.2604 -1.7915 H 1 UNK 0.1110
38 H6 -3.4398 1.1097 -2.2589 H 1 UNK 0.1110
39 H7 0.1624 -3.1819 0.6461 H 1 UNK 0.0627
40 H8 -1.6660 -4.7517 1.1234 H 1 UNK 0.0633
41 H9 -3.2074 3.0097 -0.8258 H 1 UNK 0.0623
42 H10 -3.9059 -4.1448 0.5776 H 1 UNK 0.0832
43 H11 -6.5674 1.0997 2.1102 H 1 UNK 0.0646
44 H12 -4.1856 4.3602 0.9426 H 1 UNK 0.0618
45 H13 -5.8656 3.4035 2.4091 H 1 UNK 0.0618
46 H14 5.0545 0.7105 -2.5053 H 1 UNK 0.0434
47 H15 6.4743 0.0228 -1.7541 H 1 UNK 0.0434
48 H16 6.1400 1.7301 -1.5914 H 1 UNK 0.0434
49 H17 8.7356 1.1245 1.7023 H 1 UNK 0.0661
50 H18 7.6812 -0.0678 2.4233 H 1 UNK 0.0661
51 H19 7.3028 1.6322 2.5639 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 21 1
2 2 30 1
3 2 31 1
4 3 30 2
5 4 5 ar
6 4 13 ar
7 4 14 1
8 5 15 ar
9 6 13 ar
10 6 25 ar
11 7 17 ar
12 7 23 ar
13 8 17 ar
14 8 24 ar
15 9 19 1
16 9 29 1
17 9 30 am
18 10 23 1
19 11 24 1
20 12 13 ar
21 12 15 ar
22 12 18 ar
23 14 16 1
24 15 17 1
25 16 21 ar
26 16 22 ar
27 18 20 ar
28 19 23 ar
29 19 24 ar
30 20 25 ar
31 21 26 ar
32 22 27 ar
33 26 28 ar
34 27 28 ar
35 5 32 1
36 10 33 1
37 10 34 1
38 11 35 1
39 11 36 1
40 14 37 1
41 14 38 1
42 18 39 1
43 20 40 1
44 22 41 1
45 25 42 1
46 26 43 1
47 27 44 1
48 28 45 1
49 29 46 1
50 29 47 1
51 29 48 1
52 31 49 1
53 31 50 1
54 31 51 1
@<TRIPOS>MOLECULE
FDBD01582
52 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br -0.0649 -5.0070 -1.1447 Br 1 UNK -0.0503
2 Br1 -8.8883 -1.4674 0.2919 Br 1 UNK -0.0472
3 S 5.2020 0.8230 -0.5475 S.O2 1 UNK 0.1104
4 O -0.8684 1.4171 0.4085 O.3 1 UNK -0.4724
5 O1 6.1345 0.0689 -1.3660 O.2 1 UNK -0.1381
6 O2 5.4298 2.2369 -0.3136 O.2 1 UNK -0.1381
7 O3 -3.6264 1.2493 -0.0371 O.3 1 UNK -0.4590
8 N 5.0739 0.0449 0.9853 N.3 1 UNK -0.1771
9 N1 3.6211 0.5826 -1.1958 N.pl3 1 UNK -0.1889
10 N2 2.9011 2.7235 -0.5348 N.ar 1 UNK -0.2186
11 N3 0.6649 3.1339 0.2641 N.ar 1 UNK -0.2008
12 N4 -5.4200 0.5750 1.2541 N.ar 1 UNK -0.2022
13 N5 -5.3296 0.1149 -1.1097 N.ar 1 UNK -0.2022
14 C 5.0721 -1.4339 1.0069 C.3 1 UNK 0.0185
15 C1 1.3213 0.9132 -0.3931 C.ar 1 UNK 0.0848
16 C2 2.5679 1.4252 -0.6892 C.ar 1 UNK 0.1532
17 C3 4.9414 -1.9434 2.4369 C.3 1 UNK -0.0416
18 C4 0.9940 -0.4850 -0.5706 C.ar 1 UNK -0.0094
19 C5 0.4003 1.8231 0.0851 C.ar 1 UNK 0.2276
20 C6 4.9502 -3.4632 2.5233 C.3 1 UNK -0.0641
21 C7 1.1982 -1.3873 0.4735 C.ar 1 UNK -0.0527
22 C8 0.4741 -0.9308 -1.7858 C.ar 1 UNK -0.0527
23 C9 -1.7555 2.4172 0.8942 C.3 1 UNK 0.1252
24 C10 0.8828 -2.7351 0.3023 C.ar 1 UNK -0.0472
25 C11 0.1587 -2.2787 -1.9570 C.ar 1 UNK -0.0472
26 C12 1.9163 3.5105 -0.0612 C.ar 1 UNK 0.1219
27 C13 -3.1066 1.7872 1.1729 C.3 1 UNK 0.1267
28 C14 0.3630 -3.1808 -0.9130 C.ar 1 UNK 0.0179
29 C15 -4.8410 0.6201 0.0392 C.ar 1 UNK 0.3180
30 C16 -6.6155 -0.0494 1.2923 C.ar 1 UNK 0.0483
31 C17 -6.5277 -0.4954 -0.9989 C.ar 1 UNK 0.0483
32 C18 -7.2237 -0.6090 0.1874 C.ar 1 UNK 0.0543
33 H 4.2024 0.3570 1.4136 H 1 UNK 0.1493
34 H1 3.4463 -0.1010 -1.8824 H 1 UNK 0.1763
35 H2 5.9879 -1.7939 0.5866 H 1 UNK 0.0442
36 H3 4.2407 -1.7886 0.4344 H 1 UNK 0.0442
37 H4 4.0207 -1.5828 2.8457 H 1 UNK 0.0275
38 H5 5.7865 -1.5840 2.9861 H 1 UNK 0.0275
39 H6 4.1147 -3.8560 1.9824 H 1 UNK 0.0230
40 H7 4.8840 -3.7626 3.5484 H 1 UNK 0.0230
41 H8 5.8580 -3.8393 2.0998 H 1 UNK 0.0230
42 H9 1.5827 -1.0575 1.3727 H 1 UNK 0.0624
43 H10 0.3228 -0.2633 -2.5582 H 1 UNK 0.0624
44 H11 -1.8638 3.1877 0.1597 H 1 UNK 0.0731
45 H12 -1.3627 2.8420 1.7943 H 1 UNK 0.0731
46 H13 1.0340 -3.4026 1.0747 H 1 UNK 0.0629
47 H14 -0.2258 -2.6085 -2.8561 H 1 UNK 0.0629
48 H15 2.1450 4.5088 0.0660 H 1 UNK 0.1049
49 H16 -2.9955 1.0049 1.8944 H 1 UNK 0.0732
50 H17 -3.7776 2.5270 1.5568 H 1 UNK 0.0732
51 H18 -7.1029 -0.1120 2.1998 H 1 UNK 0.0843
52 H19 -6.9478 -0.9005 -1.8500 H 1 UNK 0.0843
@<TRIPOS>BOND
1 1 28 1
2 2 32 1
3 3 5 2
4 3 6 2
5 3 8 1
6 3 9 1
7 4 19 1
8 4 23 1
9 7 27 1
10 7 29 1
11 8 14 1
12 9 16 1
13 10 16 ar
14 10 26 ar
15 11 19 ar
16 11 26 ar
17 12 29 ar
18 12 30 ar
19 13 29 ar
20 13 31 ar
21 14 17 1
22 15 16 ar
23 15 18 1
24 15 19 ar
25 17 20 1
26 18 21 ar
27 18 22 ar
28 21 24 ar
29 22 25 ar
30 23 27 1
31 24 28 ar
32 25 28 ar
33 30 32 ar
34 31 32 ar
35 8 33 1
36 9 34 1
37 14 35 1
38 14 36 1
39 17 37 1
40 17 38 1
41 20 39 1
42 20 40 1
43 20 41 1
44 21 42 1
45 22 43 1
46 23 44 1
47 23 45 1
48 24 46 1
49 25 47 1
50 26 48 1
51 27 49 1
52 27 50 1
53 30 51 1
54 31 52 1
@<TRIPOS>MOLECULE
FDBD01583
31 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 3.1771 1.3339 -2.4708 Cl 1 UNK -0.0832
2 Cl1 6.8484 -0.7674 0.8575 Cl 1 UNK -0.0835
3 S 0.0483 -0.8603 -0.3468 S.3 1 UNK -0.1024
4 S1 -1.3035 1.6465 0.4556 S.3 1 UNK -0.1099
5 N -3.8943 0.0108 0.0643 N.pl3 1 UNK -0.1391
6 N1 -5.9884 0.2181 0.6097 N.4 1 UNK -0.3092
7 N2 -2.5343 -3.1034 -0.9185 N.1 1 UNK -0.1847
8 C 1.1047 0.6370 -0.2877 C.3 1 UNK 0.0462
9 C1 0.4942 1.5866 0.7474 C.3 1 UNK 0.0153
10 C2 2.5555 0.2966 -0.0294 C.3 1 UNK -0.0149
11 C3 -1.4404 -0.0160 -0.0363 C.2 1 UNK 0.1247
12 C4 3.5512 0.5783 -0.9648 C.3 1 UNK 0.0466
13 C5 2.8874 -0.3140 1.1801 C.3 1 UNK -0.0547
14 C6 -2.6295 -0.6146 -0.1704 C.2 1 UNK 0.3113
15 C7 4.8786 0.2493 -0.6909 C.3 1 UNK -0.0247
16 C8 4.2148 -0.6429 1.4540 C.3 1 UNK -0.0430
17 C9 5.2106 -0.3613 0.5185 C.3 1 UNK 0.0424
18 C10 -4.1400 1.3135 -0.1124 C.3 1 UNK 0.1954
19 C11 -4.9899 -0.6285 0.4903 C.3 1 UNK 0.2517
20 C12 -2.5851 -1.9928 -0.5842 C.1 1 UNK 0.1713
21 C13 -5.4654 1.4305 0.2351 C.3 1 UNK 0.0708
22 H -6.9082 0.0251 0.9030 H 1 UNK 0.1705
23 H1 1.1228 1.1290 -1.2377 H 1 UNK 0.0473
24 H2 0.6909 1.2241 1.7347 H 1 UNK 0.0394
25 H3 0.9206 2.5637 0.6558 H 1 UNK 0.0394
26 H4 2.1508 -0.5224 1.8722 H 1 UNK 0.0622
27 H5 5.6152 0.4576 -1.3830 H 1 UNK 0.0647
28 H6 4.4604 -1.0946 2.3488 H 1 UNK 0.0632
29 H7 -3.4927 2.0511 -0.4317 H 1 UNK 0.1397
30 H8 -5.0432 -1.6386 0.6952 H 1 UNK 0.1603
31 H9 -5.9974 2.3146 0.2166 H 1 UNK 0.0869
@<TRIPOS>BOND
1 1 12 1
2 2 17 1
3 3 8 1
4 3 11 1
5 4 9 1
6 4 11 1
7 5 14 1
8 5 18 1
9 5 19 1
10 6 19 1
11 6 21 1
12 7 20 3
13 8 9 1
14 8 10 1
15 10 12 1
16 10 13 1
17 11 14 2
18 12 15 1
19 13 16 1
20 14 20 1
21 15 17 1
22 16 17 1
23 18 21 1
24 6 22 1
25 8 23 1
26 9 24 1
27 9 25 1
28 13 26 1
29 15 27 1
30 16 28 1
31 18 29 1
32 19 30 1
33 21 31 1
@<TRIPOS>MOLECULE
FDBD01584
65 67 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P -2.0849 2.1417 0.7877 P.3 1 UNK 0.4624
2 F 4.3210 2.4865 -0.7510 F 1 UNK -0.2295
3 O 1.8747 1.3405 0.4194 O.3 1 UNK -0.3092
4 O1 2.5151 3.0418 -2.6756 O.3 1 UNK -0.3856
5 O2 -0.5965 2.7016 0.4332 O.3 1 UNK -0.2843
6 O3 4.8449 -1.4874 0.4989 O.2 1 UNK -0.1526
7 O4 -1.7599 0.5883 1.1214 O.3 1 UNK -0.4128
8 O5 -2.6514 2.8747 1.9777 O.2 1 UNK -0.2281
9 O6 1.7519 -4.5790 -0.9567 O.2 1 UNK -0.2143
10 O7 -4.3540 -1.0573 -0.8197 O.3 1 UNK -0.4608
11 O8 -2.6677 -0.1503 -2.1021 O.2 1 UNK -0.2491
12 N 2.7642 -0.7111 -0.2268 N.am 1 UNK -0.0464
13 N1 3.3032 -3.0255 -0.2263 N.am 1 UNK -0.0489
14 N2 -2.9731 2.1831 -0.6140 N.3 1 UNK -0.1988
15 C 3.5997 1.4167 -1.2093 C.3 1 UNK 0.2244
16 C1 2.3142 1.9350 -1.8217 C.3 1 UNK 0.1261
17 C2 3.0844 0.6684 0.0161 C.3 1 UNK 0.3050
18 C3 1.5356 2.3230 -0.5756 C.3 1 UNK 0.1183
19 C4 4.4985 0.6431 -2.1543 C.3 1 UNK -0.0193
20 C5 0.0323 2.3403 -0.7857 C.3 1 UNK 0.0881
21 C6 3.7201 -1.7163 0.0492 C.2 1 UNK 0.6666
22 C7 1.5160 -1.0542 -0.7324 C.2 1 UNK 0.1861
23 C8 1.1328 -2.3066 -0.9895 C.2 1 UNK 0.1160
24 C9 2.0725 -3.4162 -0.7304 C.2 1 UNK 0.4200
25 C10 -4.1069 1.2811 -0.7483 C.3 1 UNK 0.1129
26 C11 -5.1519 1.9012 -1.6656 C.3 1 UNK -0.0388
27 C12 -3.6021 -0.0303 -1.3204 C.2 1 UNK 0.3248
28 C13 -1.0460 0.1395 2.1996 C.ar 1 UNK 0.1311
29 C14 -0.8344 -1.2279 2.3756 C.ar 1 UNK -0.0194
30 C15 -0.5302 1.0495 3.1224 C.ar 1 UNK -0.0194
31 C16 -3.9891 -2.3663 -1.2690 C.3 1 UNK 0.0975
32 C17 -0.1070 -1.6853 3.4743 C.ar 1 UNK -0.0583
33 C18 0.1973 0.5921 4.2211 C.ar 1 UNK -0.0583
34 C19 -4.7455 -2.6851 -2.5497 C.3 1 UNK -0.0280
35 C20 -4.2866 -3.3742 -0.1693 C.3 1 UNK -0.0280
36 C21 0.4089 -0.7753 4.3970 C.ar 1 UNK -0.0615
37 H 3.0135 2.7599 -3.4585 H 1 UNK 0.2100
38 H1 3.9522 -3.7427 -0.0426 H 1 UNK 0.4575
39 H2 -2.3332 1.9777 -1.3813 H 1 UNK 0.1354
40 H3 1.8259 1.2234 -2.4542 H 1 UNK 0.0655
41 H4 3.8578 0.6719 0.7556 H 1 UNK 0.1446
42 H5 1.7963 3.3202 -0.2885 H 1 UNK 0.0648
43 H6 4.7898 1.2752 -2.9670 H 1 UNK 0.0264
44 H7 3.9697 -0.2058 -2.5346 H 1 UNK 0.0264
45 H8 5.3702 0.3140 -1.6282 H 1 UNK 0.0264
46 H9 -0.2165 3.0534 -1.5436 H 1 UNK 0.0592
47 H10 -0.3024 1.3718 -1.0938 H 1 UNK 0.0592
48 H11 0.8441 -0.2939 -0.9206 H 1 UNK 0.1376
49 H12 0.1907 -2.4975 -1.3650 H 1 UNK 0.0780
50 H13 -4.5634 1.1064 0.2035 H 1 UNK 0.0578
51 H14 -4.7186 2.0859 -2.6263 H 1 UNK 0.0250
52 H15 -5.4933 2.8239 -1.2449 H 1 UNK 0.0250
53 H16 -5.9783 1.2296 -1.7702 H 1 UNK 0.0250
54 H17 -1.2160 -1.9012 1.6929 H 1 UNK 0.0654
55 H18 -0.6868 2.0612 2.9922 H 1 UNK 0.0654
56 H19 -2.9421 -2.4131 -1.4844 H 1 UNK 0.0728
57 H20 0.0495 -2.6970 3.6046 H 1 UNK 0.0619
58 H21 0.5790 1.2654 4.9038 H 1 UNK 0.0619
59 H22 -5.7981 -2.6450 -2.3616 H 1 UNK 0.0265
60 H23 -4.4803 -3.6657 -2.8859 H 1 UNK 0.0265
61 H24 -4.4901 -1.9688 -3.3025 H 1 UNK 0.0265
62 H25 -5.3301 -3.3478 0.0660 H 1 UNK 0.0265
63 H26 -3.7180 -3.1284 0.7031 H 1 UNK 0.0265
64 H27 -4.0210 -4.3554 -0.5034 H 1 UNK 0.0265
65 H28 0.9472 -1.1138 5.2099 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 5 1
2 1 7 1
3 1 8 2
4 1 14 1
5 2 15 1
6 3 17 1
7 3 18 1
8 4 16 1
9 5 20 1
10 6 21 2
11 7 28 1
12 9 24 2
13 10 27 1
14 10 31 1
15 11 27 2
16 12 17 1
17 12 21 am
18 12 22 1
19 13 21 am
20 13 24 am
21 14 25 1
22 15 16 1
23 15 17 1
24 15 19 1
25 16 18 1
26 18 20 1
27 22 23 2
28 23 24 1
29 25 26 1
30 25 27 1
31 28 29 ar
32 28 30 ar
33 29 32 ar
34 30 33 ar
35 31 34 1
36 31 35 1
37 32 36 ar
38 33 36 ar
39 4 37 1
40 13 38 1
41 14 39 1
42 16 40 1
43 17 41 1
44 18 42 1
45 19 43 1
46 19 44 1
47 19 45 1
48 20 46 1
49 20 47 1
50 22 48 1
51 23 49 1
52 25 50 1
53 26 51 1
54 26 52 1
55 26 53 1
56 29 54 1
57 30 55 1
58 31 56 1
59 32 57 1
60 33 58 1
61 34 59 1
62 34 60 1
63 34 61 1
64 35 62 1
65 35 63 1
66 35 64 1
67 36 65 1
@<TRIPOS>MOLECULE
FDBD01585
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -5.0231 -2.6546 0.5925 Cl 1 UNK -0.0835
2 N 1.2463 -0.3774 -0.0107 N.4 1 UNK 0.2514
3 N1 3.7330 -1.8481 -0.1200 N.4 1 UNK 0.2405
4 C 2.4882 0.2580 -0.4675 C.3 1 UNK 0.0104
5 C1 1.2687 -1.8155 -0.3047 C.3 1 UNK 0.0104
6 C2 0.0818 0.2593 -0.6226 C.3 1 UNK 0.0313
7 C3 3.7099 -0.4098 0.1731 C.3 1 UNK 0.0092
8 C4 2.4905 -2.4842 0.3347 C.3 1 UNK 0.0092
9 C5 -1.2118 -0.4800 -0.3141 C.ar 1 UNK 0.0049
10 C6 -0.0164 1.7390 -0.2816 C.ar 1 UNK 0.0048
11 C7 4.8969 -2.4844 0.4938 C.3 1 UNK -0.0427
12 C8 -1.6294 -1.4796 -1.1689 C.ar 1 UNK -0.0515
13 C9 -1.9296 -0.1283 0.8110 C.ar 1 UNK -0.0515
14 C10 -0.6039 2.5956 -1.1902 C.ar 1 UNK -0.0529
15 C11 0.4847 2.1803 0.9263 C.ar 1 UNK -0.0529
16 C12 -2.8158 -2.1567 -0.8867 C.ar 1 UNK -0.0429
17 C13 -3.1160 -0.8053 1.0934 C.ar 1 UNK -0.0429
18 C14 -0.6941 3.9520 -0.8777 C.ar 1 UNK -0.0613
19 C15 0.3944 3.5367 1.2387 C.ar 1 UNK -0.0613
20 C16 -3.5592 -1.8196 0.2445 C.ar 1 UNK 0.0410
21 C17 -0.1951 4.4226 0.3367 C.ar 1 UNK -0.0617
22 H 1.1762 -0.2567 0.9997 H 1 UNK 0.2048
23 H1 3.8045 -1.9689 -1.1303 H 1 UNK 0.2035
24 H2 2.4724 1.2932 -0.1972 H 1 UNK 0.0868
25 H3 2.5571 0.1510 -1.5299 H 1 UNK 0.0868
26 H4 1.3068 -1.9560 -1.3647 H 1 UNK 0.0868
27 H5 0.3838 -2.2614 0.0992 H 1 UNK 0.0868
28 H6 0.2293 0.1956 -1.6805 H 1 UNK 0.0958
29 H7 4.5994 0.0413 -0.2144 H 1 UNK 0.0868
30 H8 3.6559 -0.2773 1.2335 H 1 UNK 0.0868
31 H9 2.4211 -2.3967 1.3989 H 1 UNK 0.0868
32 H10 2.5075 -3.5141 0.0450 H 1 UNK 0.0868
33 H11 4.8460 -2.3716 1.5566 H 1 UNK 0.0778
34 H12 5.7901 -2.0222 0.1285 H 1 UNK 0.0778
35 H13 4.9067 -3.5252 0.2456 H 1 UNK 0.0778
36 H14 -1.0729 -1.7223 -2.0035 H 1 UNK 0.0623
37 H15 -1.5940 0.6234 1.4333 H 1 UNK 0.0623
38 H16 -0.9705 2.2384 -2.0863 H 1 UNK 0.0622
39 H17 0.9191 1.5176 1.5875 H 1 UNK 0.0622
40 H18 -3.1436 -2.9071 -1.5148 H 1 UNK 0.0632
41 H19 -3.6659 -0.5558 1.9303 H 1 UNK 0.0632
42 H20 -1.1301 4.6074 -1.5451 H 1 UNK 0.0618
43 H21 0.7637 3.8849 2.1372 H 1 UNK 0.0618
44 H22 -0.2620 5.4261 0.5680 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 20 1
2 2 4 1
3 2 5 1
4 2 6 1
5 3 7 1
6 3 8 1
7 3 11 1
8 4 7 1
9 5 8 1
10 6 9 1
11 6 10 1
12 9 12 ar
13 9 13 ar
14 10 14 ar
15 10 15 ar
16 12 16 ar
17 13 17 ar
18 14 18 ar
19 15 19 ar
20 16 20 ar
21 17 20 ar
22 18 21 ar
23 19 21 ar
24 2 22 1
25 3 23 1
26 4 24 1
27 4 25 1
28 5 26 1
29 5 27 1
30 6 28 1
31 7 29 1
32 7 30 1
33 8 31 1
34 8 32 1
35 11 33 1
36 11 34 1
37 11 35 1
38 12 36 1
39 13 37 1
40 14 38 1
41 15 39 1
42 16 40 1
43 17 41 1
44 18 42 1
45 19 43 1
46 21 44 1
@<TRIPOS>MOLECULE
FDBD01586
46 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.2886 1.8602 1.2650 O.3 1 UNK -0.3816
2 O1 3.5326 -0.6484 0.6053 O.3 1 UNK -0.4864
3 O2 -7.5253 -0.9927 -0.4575 O.3 1 UNK -0.5068
4 N 0.1028 0.6430 0.2913 N.4 1 UNK 0.2354
5 C -1.2077 0.0078 0.1043 C.3 1 UNK 0.0056
6 C1 -2.3081 1.0918 0.0588 C.3 1 UNK 0.1222
7 C2 1.1430 -0.3628 0.4176 C.3 1 UNK 0.0097
8 C3 -1.1500 -0.8251 -1.1776 C.3 1 UNK -0.0189
9 C4 -3.7078 0.5322 -0.0799 C.ar 1 UNK -0.0136
10 C5 2.5024 0.3290 0.5261 C.3 1 UNK 0.1316
11 C6 0.8634 -1.2585 1.6248 C.3 1 UNK -0.0185
12 C7 -4.4954 0.9396 -1.1421 C.ar 1 UNK -0.0525
13 C8 -4.1682 -0.3736 0.8592 C.ar 1 UNK -0.0525
14 C9 -5.7855 0.4244 -1.2692 C.ar 1 UNK -0.0198
15 C10 -5.4582 -0.8888 0.7320 C.ar 1 UNK -0.0198
16 C11 -6.2669 -0.4898 -0.3321 C.ar 1 UNK 0.1169
17 C12 4.7555 -0.3309 0.1452 C.ar 1 UNK 0.1208
18 C13 5.2120 0.9953 0.1874 C.ar 1 UNK -0.0199
19 C14 5.5972 -1.3196 -0.3864 C.ar 1 UNK -0.0199
20 C15 6.4802 1.3250 -0.2908 C.ar 1 UNK -0.0583
21 C16 6.8655 -0.9901 -0.8646 C.ar 1 UNK -0.0583
22 C17 7.3070 0.3323 -0.8167 C.ar 1 UNK -0.0615
23 H -1.4048 2.2390 1.3928 H 1 UNK 0.2105
24 H1 -8.0680 -0.7242 -1.1726 H 1 UNK 0.2921
25 H2 0.0821 1.2123 1.1374 H 1 UNK 0.2021
26 H3 0.3052 1.2263 -0.5206 H 1 UNK 0.2021
27 H4 -1.4481 -0.6419 0.9197 H 1 UNK 0.0877
28 H5 -2.0880 1.6827 -0.8057 H 1 UNK 0.0701
29 H6 1.1543 -0.9895 -0.4496 H 1 UNK 0.0882
30 H7 -0.9103 -0.1903 -2.0049 H 1 UNK 0.0285
31 H8 -2.1004 -1.2869 -1.3460 H 1 UNK 0.0285
32 H9 -0.3989 -1.5807 -1.0785 H 1 UNK 0.0285
33 H10 2.6594 0.9421 -0.3367 H 1 UNK 0.0754
34 H11 2.5217 0.9364 1.4068 H 1 UNK 0.0754
35 H12 0.8448 -0.6633 2.5138 H 1 UNK 0.0285
36 H13 1.6328 -1.9975 1.7064 H 1 UNK 0.0285
37 H14 -0.0831 -1.7414 1.4990 H 1 UNK 0.0285
38 H15 -4.1329 1.6163 -1.8318 H 1 UNK 0.0622
39 H16 -3.5646 -0.6645 1.6441 H 1 UNK 0.0622
40 H17 -6.3838 0.7196 -2.0566 H 1 UNK 0.0654
41 H18 -5.8143 -1.5653 1.4253 H 1 UNK 0.0654
42 H19 4.6041 1.7333 0.5757 H 1 UNK 0.0654
43 H20 5.2751 -2.2993 -0.4240 H 1 UNK 0.0654
44 H21 6.8067 2.3033 -0.2555 H 1 UNK 0.0619
45 H22 7.4771 -1.7246 -1.2538 H 1 UNK 0.0619
46 H23 8.2453 0.5761 -1.1704 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 1
2 2 10 1
3 2 17 1
4 3 16 1
5 4 5 1
6 4 7 1
7 5 6 1
8 5 8 1
9 6 9 1
10 7 10 1
11 7 11 1
12 9 12 ar
13 9 13 ar
14 12 14 ar
15 13 15 ar
16 14 16 ar
17 15 16 ar
18 17 18 ar
19 17 19 ar
20 18 20 ar
21 19 21 ar
22 20 22 ar
23 21 22 ar
24 1 23 1
25 3 24 1
26 4 25 1
27 4 26 1
28 5 27 1
29 6 28 1
30 7 29 1
31 8 30 1
32 8 31 1
33 8 32 1
34 10 33 1
35 10 34 1
36 11 35 1
37 11 36 1
38 11 37 1
39 12 38 1
40 13 39 1
41 14 40 1
42 15 41 1
43 18 42 1
44 19 43 1
45 20 44 1
46 21 45 1
47 22 46 1
@<TRIPOS>MOLECULE
FDBD01587
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -2.2210 -0.9694 -2.7301 Cl 1 UNK -0.0831
2 Cl1 -5.9585 1.3636 0.3615 Cl 1 UNK -0.0835
3 Cl2 3.1326 0.5197 -2.0282 Cl 1 UNK -0.0831
4 Cl3 -0.3877 3.0424 1.2849 Cl 1 UNK -0.0831
5 O 0.4511 -0.2224 0.1736 O.3 1 UNK -0.3609
6 N 0.9391 -3.0521 0.6416 N.4 1 UNK -0.1848
7 N1 2.4878 -4.4332 -0.1081 N.4 1 UNK -0.3096
8 C -0.5507 -1.1962 -0.1496 C.3 1 UNK 0.1444
9 C1 -0.3602 -2.4070 0.7866 C.3 1 UNK 0.1820
10 C2 -1.9015 -0.5635 -0.0545 C.3 1 UNK 0.0056
11 C3 0.3984 0.8771 -0.7181 C.3 1 UNK 0.0765
12 C4 -2.7232 -0.4205 -1.1726 C.3 1 UNK 0.0482
13 C5 -2.3344 -0.1108 1.1918 C.3 1 UNK -0.0531
14 C6 1.4623 1.8654 -0.3401 C.3 1 UNK 0.0147
15 C7 2.0623 -2.7394 1.3367 C.3 1 UNK 0.1887
16 C8 1.2293 -4.0678 -0.2120 C.3 1 UNK 0.2454
17 C9 -3.9779 0.1755 -1.0443 C.3 1 UNK -0.0247
18 C10 -3.5889 0.4850 1.3201 C.3 1 UNK -0.0430
19 C11 -4.4107 0.6283 0.2021 C.3 1 UNK 0.0424
20 C12 3.0126 -3.6094 0.8560 C.3 1 UNK 0.0703
21 C13 2.7351 1.7651 -0.8996 C.3 1 UNK 0.0477
22 C14 1.1759 2.8823 0.5694 C.3 1 UNK 0.0477
23 C15 3.7241 2.6841 -0.5487 C.3 1 UNK -0.0430
24 C16 2.1650 3.8011 0.9203 C.3 1 UNK -0.0430
25 C17 3.4391 3.7021 0.3611 C.3 1 UNK -0.0590
26 H 2.9514 -5.1414 -0.6108 H 1 UNK 0.1705
27 H1 -0.4592 -1.5521 -1.1545 H 1 UNK 0.0711
28 H2 -0.4621 -2.0730 1.7980 H 1 UNK 0.1061
29 H3 -1.1032 -3.1303 0.5228 H 1 UNK 0.1061
30 H4 -0.5626 1.3435 -0.6559 H 1 UNK 0.0611
31 H5 0.5604 0.5377 -1.7198 H 1 UNK 0.0611
32 H6 -1.7264 -0.2167 2.0190 H 1 UNK 0.0622
33 H7 2.1770 -2.0136 2.0613 H 1 UNK 0.1392
34 H8 0.5495 -4.4974 -0.8588 H 1 UNK 0.1598
35 H9 -4.5859 0.2814 -1.8714 H 1 UNK 0.0647
36 H10 -3.9092 0.8199 2.2422 H 1 UNK 0.0632
37 H11 3.9926 -3.6390 1.1782 H 1 UNK 0.0869
38 H12 4.6667 2.6107 -0.9623 H 1 UNK 0.0632
39 H13 1.9542 4.5542 1.5937 H 1 UNK 0.0632
40 H14 4.1708 4.3821 0.6206 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 12 1
2 2 19 1
3 3 21 1
4 4 22 1
5 5 8 1
6 5 11 1
7 6 9 1
8 6 15 1
9 6 16 1
10 7 16 1
11 7 20 1
12 8 9 1
13 8 10 1
14 10 12 1
15 10 13 1
16 11 14 1
17 12 17 1
18 13 18 1
19 14 21 1
20 14 22 1
21 15 20 1
22 17 19 1
23 18 19 1
24 21 23 1
25 22 24 1
26 23 25 1
27 24 25 1
28 7 26 1
29 8 27 1
30 9 28 1
31 9 29 1
32 11 30 1
33 11 31 1
34 13 32 1
35 15 33 1
36 16 34 1
37 17 35 1
38 18 36 1
39 20 37 1
40 23 38 1
41 24 39 1
42 25 40 1
@<TRIPOS>MOLECULE
FDBD01588
43 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 0.8589 1.9125 1.5600 C.3 1 UNK -0.0609
2 H 0.1957 2.5983 1.0756 H 1 UNK 0.0233
3 H1 0.4568 1.6409 2.5136 H 1 UNK 0.0233
4 H2 1.8144 2.3749 1.6944 H 1 UNK 0.0233
5 C1 1.0171 0.6491 0.6901 C.3 1 UNK -0.0240
6 H3 1.6330 -0.0426 1.2260 H 1 UNK 0.0314
7 C2 -0.3245 -0.0855 0.4446 C.3 1 UNK 0.0895
8 C3 0.0143 -1.4440 -0.1839 C.ar 1 UNK -0.0271
9 C4 0.0154 -1.5976 -1.5747 C.ar 1 UNK -0.0571
10 H4 -0.2385 -0.8005 -2.1791 H 1 UNK 0.0621
11 C5 0.3582 -2.8239 -2.1500 C.ar 1 UNK -0.0615
12 H5 0.3639 -2.9297 -3.1765 H 1 UNK 0.0618
13 C6 0.6936 -3.9080 -1.3320 C.ar 1 UNK -0.0617
14 H6 0.9559 -4.8123 -1.7545 H 1 UNK 0.0618
15 C7 0.6730 -3.7652 0.0564 C.ar 1 UNK -0.0615
16 H7 0.9079 -4.5676 0.6614 H 1 UNK 0.0618
17 C8 0.3342 -2.5354 0.6269 C.ar 1 UNK -0.0571
18 H8 0.3203 -2.4329 1.6537 H 1 UNK 0.0621
19 C9 -1.0073 -0.2907 1.7209 C.1 1 UNK 0.0744
20 N -1.5429 -0.4518 2.7345 N.1 1 UNK -0.1956
21 C10 -1.2480 0.7082 -0.5114 C.3 1 UNK 0.0128
22 H9 -2.1648 0.1632 -0.5964 H 1 UNK 0.0338
23 H10 -0.7547 0.8100 -1.4554 H 1 UNK 0.0338
24 C11 -1.5956 2.1171 0.0166 C.3 1 UNK -0.0225
25 H11 -0.7999 2.4619 0.6434 H 1 UNK 0.0849
26 N1 -1.7231 3.0637 -1.1052 N.4 1 UNK 0.2329
27 H12 -0.9080 2.9212 -1.7016 H 1 UNK 0.2030
28 C12 -2.9177 2.8089 -1.9268 C.3 1 UNK -0.0431
29 H13 -2.8661 1.8210 -2.3345 H 1 UNK 0.0777
30 H14 -3.7941 2.8988 -1.3195 H 1 UNK 0.0777
31 H15 -2.9612 3.5217 -2.7236 H 1 UNK 0.0777
32 C13 -1.7323 4.4491 -0.6181 C.3 1 UNK -0.0431
33 H16 -2.5591 4.5879 0.0467 H 1 UNK 0.0777
34 H17 -0.8190 4.6505 -0.0983 H 1 UNK 0.0777
35 H18 -1.8255 5.1183 -1.4478 H 1 UNK 0.0777
36 C14 -2.8739 2.0728 0.8822 C.3 1 UNK -0.0215
37 H19 -3.0657 3.0453 1.2851 H 1 UNK 0.0284
38 H20 -3.7029 1.7669 0.2787 H 1 UNK 0.0284
39 H21 -2.7388 1.3755 1.6825 H 1 UNK 0.0284
40 C15 1.7012 1.0253 -0.6385 C.3 1 UNK -0.0609
41 H22 1.8977 0.1374 -1.2024 H 1 UNK 0.0233
42 H23 1.0583 1.6699 -1.2007 H 1 UNK 0.0233
43 H24 2.6226 1.5298 -0.4349 H 1 UNK 0.0233
@<TRIPOS>BOND
1 15 13 ar
2 11 13 ar
3 17 15 ar
4 9 11 ar
5 5 1 1
6 5 40 1
7 24 36 1
8 24 21 1
9 8 17 ar
10 8 9 ar
11 21 7 1
12 7 19 1
13 7 5 1
14 7 8 1
15 19 20 3
16 26 32 1
17 26 28 1
18 26 24 1
19 1 4 1
20 1 3 1
21 1 2 1
22 40 43 1
23 40 42 1
24 40 41 1
25 36 39 1
26 36 38 1
27 36 37 1
28 32 35 1
29 32 34 1
30 32 33 1
31 28 31 1
32 28 30 1
33 28 29 1
34 13 14 1
35 15 16 1
36 11 12 1
37 17 18 1
38 9 10 1
39 21 23 1
40 21 22 1
41 5 6 1
42 24 25 1
43 26 27 1
@<TRIPOS>MOLECULE
FDBD01589
28 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I 0.6282 3.1703 0.3943 I 1 UNK -0.0416
2 I1 -0.5293 -2.7957 1.0462 I 1 UNK -0.0435
3 I2 4.8710 -1.0803 -0.7890 I 1 UNK -0.0419
4 O -1.7041 -1.4188 -1.4641 O.co2 1 UNK -0.5495
5 O1 -3.4337 -1.4722 0.0027 O.co2 1 UNK -0.5495
6 N 3.4542 1.8487 -0.4637 N.pl3 1 UNK -0.3564
7 C -2.0478 0.5273 -0.1035 C.3 1 UNK 0.0024
8 C1 -1.0457 0.4556 1.0636 C.3 1 UNK -0.0177
9 C2 -3.2753 1.3654 0.2992 C.3 1 UNK -0.0477
10 C3 0.3596 0.1225 0.6221 C.ar 1 UNK -0.0187
11 C4 -2.4801 -0.8813 -0.4886 C.2 1 UNK 0.0451
12 C5 -4.3212 1.4435 -0.8060 C.3 1 UNK -0.0647
13 C6 1.2441 1.1408 0.2876 C.ar 1 UNK 0.0392
14 C7 0.7514 -1.2093 0.5564 C.ar 1 UNK 0.0186
15 C8 2.5400 0.8225 -0.1190 C.ar 1 UNK 0.0514
16 C9 2.0472 -1.5274 0.1498 C.ar 1 UNK -0.0334
17 C10 2.9415 -0.5116 -0.1880 C.ar 1 UNK 0.0360
18 H 3.1761 2.7919 -0.4168 H 1 UNK 0.1424
19 H1 4.3675 1.6185 -0.7501 H 1 UNK 0.1424
20 H2 -1.5768 0.9950 -0.9427 H 1 UNK 0.0363
21 H3 -1.3746 -0.2980 1.7483 H 1 UNK 0.0320
22 H4 -1.0153 1.4246 1.5163 H 1 UNK 0.0320
23 H5 -2.9505 2.3575 0.5341 H 1 UNK 0.0269
24 H6 -3.7303 0.8885 1.1421 H 1 UNK 0.0269
25 H7 -3.8963 1.9171 -1.6663 H 1 UNK 0.0230
26 H8 -5.1602 2.0124 -0.4635 H 1 UNK 0.0230
27 H9 -4.6416 0.4558 -1.0643 H 1 UNK 0.0230
28 H10 2.3443 -2.5144 0.0989 H 1 UNK 0.0639
@<TRIPOS>BOND
1 1 13 1
2 2 14 1
3 3 17 1
4 4 11 ar
5 5 11 ar
6 6 15 1
7 7 8 1
8 7 9 1
9 7 11 1
10 8 10 1
11 9 12 1
12 10 13 ar
13 10 14 ar
14 13 15 ar
15 14 16 ar
16 15 17 ar
17 16 17 ar
18 6 18 1
19 6 19 1
20 7 20 1
21 8 21 1
22 8 22 1
23 9 23 1
24 9 24 1
25 12 25 1
26 12 26 1
27 12 27 1
28 16 28 1
@<TRIPOS>MOLECULE
FDBD01590
53 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I -0.4398 -3.2598 0.3259 I 1 UNK -0.0422
2 I1 -2.6980 2.1566 -1.3615 I 1 UNK -0.0411
3 I2 3.0758 1.7267 0.5708 I 1 UNK -0.0411
4 O 3.1602 -4.6192 -1.0321 O.3 1 UNK -0.3931
5 O1 5.6869 -1.2634 -0.7925 O.3 1 UNK -0.3931
6 O2 -5.6240 -0.4773 -1.6947 O.3 1 UNK -0.3931
7 O3 -5.2500 -1.3275 2.4986 O.3 1 UNK -0.3931
8 O4 2.2985 -1.5373 2.0467 O.2 1 UNK -0.2701
9 O5 -2.7572 -1.4717 -1.8743 O.2 1 UNK -0.2701
10 O6 1.0364 6.2595 0.8264 O.3 1 UNK -0.3828
11 O7 0.8870 3.7357 1.6078 O.2 1 UNK -0.2726
12 N 2.9891 -1.9460 -0.1287 N.am 1 UNK -0.3040
13 N1 -3.4480 -1.1036 0.3080 N.am 1 UNK -0.3040
14 N2 0.3111 2.9580 -0.5345 N.am 1 UNK -0.2816
15 C 4.1140 -2.7885 0.2080 C.3 1 UNK 0.0695
16 C1 -4.7522 -1.7197 0.1754 C.3 1 UNK 0.0695
17 C2 1.0382 -0.5640 0.3256 C.ar 1 UNK 0.0654
18 C3 -1.2469 -0.3942 -0.4404 C.ar 1 UNK 0.0654
19 C4 -0.1872 -1.1650 0.0377 C.ar 1 UNK 0.0397
20 C5 0.1444 1.5786 -0.3431 C.ar 1 UNK 0.0615
21 C6 -1.0810 0.9776 -0.6308 C.ar 1 UNK 0.0487
22 C7 1.2039 0.8079 0.1352 C.ar 1 UNK 0.0487
23 C8 2.1502 -1.3728 0.8277 C.2 1 UNK 0.2465
24 C9 -2.5528 -1.0335 -0.7453 C.2 1 UNK 0.2465
25 C10 4.3344 -3.8278 -0.8888 C.3 1 UNK 0.0647
26 C11 5.3660 -1.9391 0.4182 C.3 1 UNK 0.0647
27 C12 -5.7773 -0.6901 -0.2959 C.3 1 UNK 0.0647
28 C13 -5.1724 -2.3430 1.5046 C.3 1 UNK 0.0647
29 C14 0.6535 3.9243 0.4172 C.2 1 UNK 0.2456
30 C15 0.7357 5.3208 -0.1941 C.3 1 UNK 0.1284
31 C16 1.8017 5.3980 -1.2769 C.3 1 UNK -0.0303
32 H 3.2987 -5.2800 -1.7286 H 1 UNK 0.2095
33 H1 6.4819 -0.7235 -0.6605 H 1 UNK 0.2095
34 H2 -6.2744 0.1764 -1.9955 H 1 UNK 0.2095
35 H3 -5.5169 -1.7219 3.3437 H 1 UNK 0.2095
36 H4 0.3585 6.2129 1.5186 H 1 UNK 0.2104
37 H5 2.8057 -1.7678 -1.0794 H 1 UNK 0.1495
38 H6 -3.1893 -0.7214 1.1776 H 1 UNK 0.1495
39 H7 0.1697 3.2867 -1.4517 H 1 UNK 0.1549
40 H8 3.9054 -3.3037 1.1223 H 1 UNK 0.0544
41 H9 -4.7006 -2.4964 -0.5588 H 1 UNK 0.0544
42 H10 4.5460 -3.3321 -1.8132 H 1 UNK 0.0576
43 H11 5.1594 -4.4563 -0.6255 H 1 UNK 0.0576
44 H12 5.1849 -1.2212 1.1906 H 1 UNK 0.0576
45 H13 6.1822 -2.5696 0.7031 H 1 UNK 0.0576
46 H14 -6.7643 -1.0515 -0.0957 H 1 UNK 0.0576
47 H15 -5.6237 0.2318 0.2251 H 1 UNK 0.0576
48 H16 -6.1295 -2.8084 1.3940 H 1 UNK 0.0576
49 H17 -4.4519 -3.0773 1.7989 H 1 UNK 0.0576
50 H18 -0.2096 5.5436 -0.6432 H 1 UNK 0.0687
51 H19 2.7587 5.1785 -0.8516 H 1 UNK 0.0259
52 H20 1.8146 6.3828 -1.6951 H 1 UNK 0.0259
53 H21 1.5815 4.6870 -2.0456 H 1 UNK 0.0259
@<TRIPOS>BOND
1 1 19 1
2 2 21 1
3 3 22 1
4 4 25 1
5 5 26 1
6 6 27 1
7 7 28 1
8 8 23 2
9 9 24 2
10 10 30 1
11 11 29 2
12 12 15 1
13 12 23 am
14 13 16 1
15 13 24 am
16 14 20 1
17 14 29 am
18 15 25 1
19 15 26 1
20 16 27 1
21 16 28 1
22 17 19 ar
23 17 22 ar
24 17 23 1
25 18 19 ar
26 18 21 ar
27 18 24 1
28 20 21 ar
29 20 22 ar
30 29 30 1
31 30 31 1
32 4 32 1
33 5 33 1
34 6 34 1
35 7 35 1
36 10 36 1
37 12 37 1
38 13 38 1
39 14 39 1
40 15 40 1
41 16 41 1
42 25 42 1
43 25 43 1
44 26 44 1
45 26 45 1
46 27 46 1
47 27 47 1
48 28 48 1
49 28 49 1
50 30 50 1
51 31 51 1
52 31 52 1
53 31 53 1
@<TRIPOS>MOLECULE
FDBD01591
52 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.6283 -0.7560 1.9372 O.3 1 UNK -0.3816
2 O1 7.8103 0.4713 -1.2527 O.3 1 UNK -0.5068
3 N 0.2075 -0.4621 0.3817 N.4 1 UNK 0.2393
4 C -2.6080 0.3241 0.6050 C.3 1 UNK -0.0275
5 C1 -2.1762 -1.0423 0.0620 C.3 1 UNK -0.0092
6 C2 -1.5231 0.8780 1.5347 C.3 1 UNK -0.0092
7 C3 -0.7852 -0.9752 -0.5719 C.3 1 UNK -0.0313
8 C4 -0.1539 0.8820 0.8517 C.3 1 UNK -0.0313
9 C5 1.5398 -0.4524 -0.2221 C.3 1 UNK 0.0070
10 C6 -3.9509 0.2294 1.3240 C.3 1 UNK -0.0245
11 C7 2.5656 0.1000 0.7931 C.3 1 UNK 0.1223
12 C8 1.8658 -1.8785 -0.6697 C.3 1 UNK -0.0188
13 C9 -5.0990 0.1915 0.3528 C.ar 1 UNK -0.0471
14 C10 3.9728 0.1996 0.2445 C.ar 1 UNK -0.0136
15 C11 -5.6887 1.3801 -0.0566 C.ar 1 UNK -0.0586
16 C12 -5.5542 -1.0313 -0.1222 C.ar 1 UNK -0.0586
17 C13 4.3949 1.3910 -0.3182 C.ar 1 UNK -0.0525
18 C14 4.8054 -0.9033 0.3180 C.ar 1 UNK -0.0525
19 C15 -6.7533 1.3453 -0.9573 C.ar 1 UNK -0.0615
20 C16 -6.6187 -1.0661 -1.0229 C.ar 1 UNK -0.0615
21 C17 5.6916 1.4827 -0.8241 C.ar 1 UNK -0.0198
22 C18 6.1021 -0.8117 -0.1878 C.ar 1 UNK -0.0198
23 C19 -7.2182 0.1223 -1.4404 C.ar 1 UNK -0.0617
24 C20 6.5453 0.3814 -0.7588 C.ar 1 UNK 0.1169
25 H 1.7424 -0.8474 2.3216 H 1 UNK 0.2105
26 H1 8.1077 1.2729 -1.6362 H 1 UNK 0.2921
27 H2 0.2194 -1.0850 1.1893 H 1 UNK 0.2037
28 H3 -2.7329 0.9972 -0.2173 H 1 UNK 0.0308
29 H4 -2.8808 -1.3620 -0.6770 H 1 UNK 0.0320
30 H5 -2.1423 -1.7341 0.8776 H 1 UNK 0.0320
31 H6 -1.4726 0.2689 2.4130 H 1 UNK 0.0320
32 H7 -1.7774 1.8863 1.7870 H 1 UNK 0.0320
33 H8 -0.4955 -1.9571 -0.8832 H 1 UNK 0.0814
34 H9 -0.8258 -0.3111 -1.4099 H 1 UNK 0.0814
35 H10 -0.1828 1.5485 0.0152 H 1 UNK 0.0814
36 H11 0.5792 1.2016 1.5626 H 1 UNK 0.0814
37 H12 1.5772 0.1882 -1.0784 H 1 UNK 0.0877
38 H13 -4.0639 1.0811 1.9618 H 1 UNK 0.0316
39 H14 -3.9630 -0.6778 1.8912 H 1 UNK 0.0316
40 H15 2.2231 1.0842 1.0358 H 1 UNK 0.0701
41 H16 1.8330 -2.5339 0.1755 H 1 UNK 0.0285
42 H17 2.8446 -1.9019 -1.1013 H 1 UNK 0.0285
43 H18 1.1479 -2.1972 -1.3963 H 1 UNK 0.0285
44 H19 -5.3417 2.2830 0.3030 H 1 UNK 0.0620
45 H20 -5.1080 -1.9083 0.1890 H 1 UNK 0.0620
46 H21 3.7582 2.2019 -0.3631 H 1 UNK 0.0622
47 H22 4.4710 -1.7828 0.7419 H 1 UNK 0.0622
48 H23 -7.1969 2.2244 -1.2662 H 1 UNK 0.0618
49 H24 -6.9628 -1.9710 -1.3804 H 1 UNK 0.0618
50 H25 6.0194 2.3653 -1.2467 H 1 UNK 0.0654
51 H26 6.7336 -1.6265 -0.1396 H 1 UNK 0.0654
52 H27 -8.0058 0.0965 -2.1068 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 11 1
2 2 24 1
3 3 7 1
4 3 8 1
5 3 9 1
6 4 5 1
7 4 6 1
8 4 10 1
9 5 7 1
10 6 8 1
11 9 11 1
12 9 12 1
13 10 13 1
14 11 14 1
15 13 15 ar
16 13 16 ar
17 14 17 ar
18 14 18 ar
19 15 19 ar
20 16 20 ar
21 17 21 ar
22 18 22 ar
23 19 23 ar
24 20 23 ar
25 21 24 ar
26 22 24 ar
27 1 25 1
28 2 26 1
29 3 27 1
30 4 28 1
31 5 29 1
32 5 30 1
33 6 31 1
34 6 32 1
35 7 33 1
36 7 34 1
37 8 35 1
38 8 36 1
39 9 37 1
40 10 38 1
41 10 39 1
42 11 40 1
43 12 41 1
44 12 42 1
45 12 43 1
46 15 44 1
47 16 45 1
48 17 46 1
49 18 47 1
50 19 48 1
51 20 49 1
52 21 50 1
53 22 51 1
54 23 52 1
@<TRIPOS>MOLECULE
FDBD01592
64 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 6.9580 -1.7951 -1.7050 O.3 1 UNK -0.3819
2 O1 -6.9484 1.7264 -1.7691 O.3 1 UNK -0.3819
3 O2 10.2820 2.0640 -0.6837 O.3 1 UNK -0.5033
4 O3 -10.2715 -2.0936 -0.6080 O.3 1 UNK -0.5033
5 O4 11.5356 0.9758 1.5460 O.3 1 UNK -0.5033
6 O5 -11.5402 -0.9165 1.5672 O.3 1 UNK -0.5033
7 N 4.2854 -0.9127 -0.4584 N.4 1 UNK 0.2291
8 N1 -4.2813 0.9021 -0.4713 N.4 1 UNK 0.2291
9 C 0.6627 0.3268 -0.4985 C.3 1 UNK -0.0481
10 C1 -0.6947 -0.3793 -0.4669 C.3 1 UNK -0.0481
11 C2 1.8513 -0.6397 -0.5056 C.3 1 UNK -0.0126
12 C3 -1.8455 0.6302 -0.4926 C.3 1 UNK -0.0126
13 C4 3.2051 0.0681 -0.4589 C.3 1 UNK -0.0336
14 C5 -3.1994 -0.0743 -0.4248 C.3 1 UNK -0.0336
15 C6 5.5831 -0.2543 -0.4245 C.3 1 UNK -0.0028
16 C7 -5.5785 0.2429 -0.4176 C.3 1 UNK -0.0028
17 C8 6.7176 -1.2859 -0.3939 C.3 1 UNK 0.1198
18 C9 -6.7148 1.2726 -0.4364 C.3 1 UNK 0.1198
19 C10 8.0044 -0.6795 0.1214 C.ar 1 UNK -0.0104
20 C11 -8.0036 0.6855 0.0959 C.ar 1 UNK -0.0104
21 C12 8.5616 0.4255 -0.5221 C.ar 1 UNK -0.0107
22 C13 -8.5550 -0.4464 -0.5046 C.ar 1 UNK -0.0107
23 C14 8.6335 -1.2255 1.2402 C.ar 1 UNK -0.0523
24 C15 -8.6403 1.2761 1.1874 C.ar 1 UNK -0.0523
25 C16 9.7478 0.9848 -0.0467 C.ar 1 UNK 0.1586
26 C17 -9.7430 -0.9879 -0.0133 C.ar 1 UNK 0.1586
27 C18 9.8198 -0.6664 1.7154 C.ar 1 UNK -0.0162
28 C19 -9.8285 0.7347 1.6784 C.ar 1 UNK -0.0162
29 C20 10.3769 0.4388 1.0720 C.ar 1 UNK 0.1582
30 C21 -10.3798 -0.3973 1.0781 C.ar 1 UNK 0.1582
31 H 6.1429 -2.1889 -2.0534 H 1 UNK 0.2105
32 H1 -6.1320 2.1071 -2.1288 H 1 UNK 0.2105
33 H2 9.8529 2.4246 -1.4346 H 1 UNK 0.2923
34 H3 -9.8373 -2.4842 -1.3407 H 1 UNK 0.2923
35 H4 11.9166 1.7182 1.1198 H 1 UNK 0.2923
36 H5 -11.9174 -1.6767 1.1700 H 1 UNK 0.2923
37 H6 4.2210 -1.4811 -1.3029 H 1 UNK 0.2014
38 H7 4.1945 -1.4979 0.3721 H 1 UNK 0.2014
39 H8 -4.2131 1.4351 -1.3383 H 1 UNK 0.2014
40 H9 -4.1966 1.5211 0.3349 H 1 UNK 0.2014
41 H10 0.7396 0.9527 0.3659 H 1 UNK 0.0267
42 H11 0.7060 0.8874 -1.4089 H 1 UNK 0.0267
43 H12 -0.7632 -0.9638 0.4267 H 1 UNK 0.0267
44 H13 -0.7721 -1.0030 -1.3329 H 1 UNK 0.0267
45 H14 1.8059 -1.2276 -1.3985 H 1 UNK 0.0317
46 H15 1.7769 -1.2407 0.3765 H 1 UNK 0.0317
47 H16 -1.7921 1.1975 -1.3983 H 1 UNK 0.0317
48 H17 -1.7536 1.2708 0.3595 H 1 UNK 0.0317
49 H18 3.3028 0.7014 -1.3158 H 1 UNK 0.0814
50 H19 3.2633 0.6528 0.4353 H 1 UNK 0.0814
51 H20 -3.2914 -0.7427 -1.2552 H 1 UNK 0.0814
52 H21 -3.2622 -0.6196 0.4937 H 1 UNK 0.0814
53 H22 5.6426 0.3584 0.4507 H 1 UNK 0.0843
54 H23 5.6872 0.3433 -1.3059 H 1 UNK 0.0843
55 H24 -5.6421 -0.3331 0.4819 H 1 UNK 0.0843
56 H25 -5.6764 -0.3910 -1.2740 H 1 UNK 0.0843
57 H26 6.4109 -2.0728 0.2630 H 1 UNK 0.0698
58 H27 -6.4133 2.0867 0.1891 H 1 UNK 0.0698
59 H28 8.0962 0.8293 -1.3500 H 1 UNK 0.0659
60 H29 -8.0840 -0.8832 -1.3123 H 1 UNK 0.0659
61 H30 8.2213 -2.0431 1.7164 H 1 UNK 0.0622
62 H31 -8.2324 2.1135 1.6317 H 1 UNK 0.0622
63 H32 10.2854 -1.0705 2.5431 H 1 UNK 0.0655
64 H33 -10.2997 1.1717 2.4859 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 17 1
2 2 18 1
3 3 25 1
4 4 26 1
5 5 29 1
6 6 30 1
7 7 13 1
8 7 15 1
9 8 14 1
10 8 16 1
11 9 10 1
12 9 11 1
13 10 12 1
14 11 13 1
15 12 14 1
16 15 17 1
17 16 18 1
18 17 19 1
19 18 20 1
20 19 21 ar
21 19 23 ar
22 20 22 ar
23 20 24 ar
24 21 25 ar
25 22 26 ar
26 23 27 ar
27 24 28 ar
28 25 29 ar
29 26 30 ar
30 27 29 ar
31 28 30 ar
32 1 31 1
33 2 32 1
34 3 33 1
35 4 34 1
36 5 35 1
37 6 36 1
38 7 37 1
39 7 38 1
40 8 39 1
41 8 40 1
42 9 41 1
43 9 42 1
44 10 43 1
45 10 44 1
46 11 45 1
47 11 46 1
48 12 47 1
49 12 48 1
50 13 49 1
51 13 50 1
52 14 51 1
53 14 52 1
54 15 53 1
55 15 54 1
56 16 55 1
57 16 56 1
58 17 57 1
59 18 58 1
60 21 59 1
61 22 60 1
62 23 61 1
63 24 62 1
64 27 63 1
65 28 64 1
@<TRIPOS>MOLECULE
FDBD01593
72 72 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -1.1064 -1.1206 0.2665 N.4 1 UNK 0.2728
2 N1 1.3186 -0.9096 0.1091 N.4 1 UNK 0.2728
3 N2 0.2306 -3.9408 -1.8093 N.4 1 UNK 0.2303
4 C 0.1415 -2.5557 -1.3276 C.3 1 UNK 0.0650
5 C1 -1.0747 -2.4423 -0.3814 C.3 1 UNK 0.0249
6 C2 1.4316 -2.2242 -0.5445 C.3 1 UNK 0.0249
7 C3 0.1473 -0.8793 1.0036 C.3 1 UNK -0.0123
8 C4 -2.2597 -1.0139 1.1595 C.3 1 UNK -0.0236
9 C5 2.5413 -0.5966 0.8479 C.3 1 UNK -0.0236
10 C6 -2.6136 0.4413 1.5339 C.3 1 UNK -0.0008
11 C7 3.6997 -0.1222 -0.0553 C.3 1 UNK -0.0008
12 C8 -0.0185 -1.6304 -2.5498 C.3 1 UNK -0.0088
13 C9 -2.8983 1.3426 0.3077 C.3 1 UNK -0.0454
14 C10 3.3484 1.1213 -0.9081 C.3 1 UNK -0.0454
15 C11 -3.8105 0.5415 2.5098 C.3 1 UNK -0.0482
16 C12 5.0003 0.1691 0.7312 C.3 1 UNK -0.0482
17 C13 -4.1126 0.9608 -0.5470 C.3 1 UNK -0.0529
18 C14 3.0393 2.4085 -0.1346 C.3 1 UNK -0.0529
19 C15 -3.6553 -0.3038 3.7664 C.3 1 UNK -0.0648
20 C16 5.4584 -0.9824 1.6155 C.3 1 UNK -0.0648
21 C17 -4.2833 1.8357 -1.7891 C.3 1 UNK -0.0559
22 C18 2.6137 3.5714 -1.0313 C.3 1 UNK -0.0559
23 C19 -5.5544 1.4816 -2.5458 C.3 1 UNK -0.0653
24 C20 2.4165 4.8476 -0.2273 C.3 1 UNK -0.0653
25 H -1.1964 -0.4073 -0.4570 H 1 UNK 0.2093
26 H1 1.1910 -0.1994 -0.6118 H 1 UNK 0.2093
27 H2 0.3371 -4.5710 -1.0144 H 1 UNK 0.2004
28 H3 1.0362 -4.0345 -2.4278 H 1 UNK 0.2004
29 H4 -0.6197 -4.1785 -2.3201 H 1 UNK 0.2004
30 H5 -1.9733 -2.5787 -0.9460 H 1 UNK 0.0877
31 H6 -0.9945 -3.1951 0.3748 H 1 UNK 0.0877
32 H7 1.5930 -2.9747 0.2009 H 1 UNK 0.0877
33 H8 2.2535 -2.1992 -1.2291 H 1 UNK 0.0877
34 H9 0.2617 -1.6365 1.7509 H 1 UNK 0.1434
35 H10 0.0917 0.0922 1.4485 H 1 UNK 0.1434
36 H11 -2.0433 -1.5522 2.0585 H 1 UNK 0.0819
37 H12 -3.1014 -1.4191 0.6377 H 1 UNK 0.0819
38 H13 2.8565 -1.4759 1.3698 H 1 UNK 0.0819
39 H14 2.3103 0.2085 1.5138 H 1 UNK 0.0819
40 H15 -1.7319 0.7995 2.0231 H 1 UNK 0.0352
41 H16 3.8655 -0.9504 -0.7121 H 1 UNK 0.0352
42 H17 -0.9179 -1.8818 -3.0721 H 1 UNK 0.0291
43 H18 0.8198 -1.7542 -3.2031 H 1 UNK 0.0291
44 H19 -0.0685 -0.6129 -2.2227 H 1 UNK 0.0291
45 H20 -2.0344 1.3176 -0.3232 H 1 UNK 0.0270
46 H21 -3.1235 2.3086 0.7090 H 1 UNK 0.0270
47 H22 2.4885 0.8804 -1.4975 H 1 UNK 0.0270
48 H23 4.2283 1.3347 -1.4784 H 1 UNK 0.0270
49 H24 -4.6923 0.2212 1.9952 H 1 UNK 0.0267
50 H25 -3.8674 1.5617 2.8273 H 1 UNK 0.0267
51 H26 4.8341 1.0248 1.3518 H 1 UNK 0.0267
52 H27 5.7714 0.3299 0.0070 H 1 UNK 0.0267
53 H28 -4.9925 1.0518 0.0549 H 1 UNK 0.0265
54 H29 -3.9555 -0.0415 -0.8871 H 1 UNK 0.0265
55 H30 3.9172 2.6994 0.4035 H 1 UNK 0.0265
56 H31 2.2169 2.1951 0.5158 H 1 UNK 0.0265
57 H32 -3.5941 -1.3372 3.4958 H 1 UNK 0.0230
58 H33 -4.5002 -0.1518 4.4051 H 1 UNK 0.0230
59 H34 -2.7625 -0.0165 4.2815 H 1 UNK 0.0230
60 H35 4.7141 -1.1794 2.3586 H 1 UNK 0.0230
61 H36 6.3791 -0.7205 2.0936 H 1 UNK 0.0230
62 H37 5.6039 -1.8566 1.0159 H 1 UNK 0.0230
63 H38 -3.4422 1.6920 -2.4346 H 1 UNK 0.0263
64 H39 -4.3508 2.8566 -1.4757 H 1 UNK 0.0263
65 H40 1.6935 3.3191 -1.5156 H 1 UNK 0.0263
66 H41 3.3866 3.7425 -1.7512 H 1 UNK 0.0263
67 H42 -5.5055 0.4624 -2.8679 H 1 UNK 0.0230
68 H43 -5.6518 2.1208 -3.3983 H 1 UNK 0.0230
69 H44 -6.4001 1.6125 -1.9035 H 1 UNK 0.0230
70 H45 1.6458 4.6959 0.4993 H 1 UNK 0.0230
71 H46 2.1351 5.6435 -0.8848 H 1 UNK 0.0230
72 H47 3.3298 5.1011 0.2691 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 5 1
2 1 7 1
3 1 8 1
4 2 6 1
5 2 7 1
6 2 9 1
7 3 4 1
8 4 5 1
9 4 6 1
10 4 12 1
11 8 10 1
12 9 11 1
13 10 13 1
14 10 15 1
15 11 14 1
16 11 16 1
17 13 17 1
18 14 18 1
19 15 19 1
20 16 20 1
21 17 21 1
22 18 22 1
23 21 23 1
24 22 24 1
25 1 25 1
26 2 26 1
27 3 27 1
28 3 28 1
29 3 29 1
30 5 30 1
31 5 31 1
32 6 32 1
33 6 33 1
34 7 34 1
35 7 35 1
36 8 36 1
37 8 37 1
38 9 38 1
39 9 39 1
40 10 40 1
41 11 41 1
42 12 42 1
43 12 43 1
44 12 44 1
45 13 45 1
46 13 46 1
47 14 47 1
48 14 48 1
49 15 49 1
50 15 50 1
51 16 51 1
52 16 52 1
53 17 53 1
54 17 54 1
55 18 55 1
56 18 56 1
57 19 57 1
58 19 58 1
59 19 59 1
60 20 60 1
61 20 61 1
62 20 62 1
63 21 63 1
64 21 64 1
65 22 65 1
66 22 66 1
67 23 67 1
68 23 68 1
69 23 69 1
70 24 70 1
71 24 71 1
72 24 72 1
@<TRIPOS>MOLECULE
FDBD01594
66 66 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.1720 3.2140 -1.1462 O.3 1 UNK -0.3908
2 O1 -0.1977 4.4705 0.0358 O.2 1 UNK -0.2970
3 O2 5.0511 -1.8342 -0.6790 O.3 1 UNK -0.3872
4 O3 -6.0329 -0.1211 -1.3917 O.3 1 UNK -0.4649
5 O4 -4.9370 -1.8746 -0.3610 O.2 1 UNK -0.2456
6 C 2.2807 1.9708 -0.2842 C.3 1 UNK 0.0131
7 C1 0.7766 2.2551 -0.1533 C.3 1 UNK 0.0262
8 C2 2.7706 3.0351 -1.2752 C.3 1 UNK 0.0688
9 C3 2.0290 4.3066 -0.8691 C.3 1 UNK 0.0327
10 C4 0.1845 1.7744 1.1600 C.3 1 UNK -0.0429
11 C5 0.7506 3.7644 -0.2839 C.2 1 UNK 0.1395
12 C6 3.1801 -2.8093 0.5743 C.3 1 UNK -0.0053
13 C7 2.5648 0.5756 -0.7405 C.2 1 UNK -0.0793
14 C8 3.6443 -1.7169 -0.4474 C.3 1 UNK 0.0785
15 C9 -1.3427 1.6622 1.1411 C.3 1 UNK -0.0521
16 C10 3.3075 -0.2985 -0.0435 C.2 1 UNK -0.0590
17 C11 1.6330 -2.8412 0.7647 C.3 1 UNK -0.0452
18 C12 -1.9319 1.2089 2.4813 C.3 1 UNK -0.0496
19 C13 3.6217 -4.2148 0.0987 C.3 1 UNK -0.0572
20 C14 3.8594 -2.5597 1.9411 C.3 1 UNK -0.0572
21 C15 0.8137 -3.1270 -0.5003 C.3 1 UNK -0.0527
22 C16 -3.4613 1.1076 2.4592 C.3 1 UNK -0.0343
23 C17 -0.6826 -3.1874 -0.1833 C.3 1 UNK -0.0559
24 C18 -1.5022 -3.5068 -1.4234 C.3 1 UNK -0.0653
25 C19 -3.9688 0.0811 1.4868 C.2 1 UNK -0.0773
26 C20 -4.7777 0.3765 0.4605 C.2 1 UNK 0.0186
27 C21 -5.2346 -0.6942 -0.4511 C.2 1 UNK 0.3314
28 C22 -6.5704 -1.0169 -2.3704 C.3 1 UNK 0.0820
29 H 4.6275 2.3985 -1.4076 H 1 UNK 0.2098
30 H1 5.2614 -2.7452 -0.9375 H 1 UNK 0.2102
31 H2 2.7902 2.0299 0.6548 H 1 UNK 0.0375
32 H3 0.1800 1.7393 -0.8765 H 1 UNK 0.0384
33 H4 2.5848 2.7656 -2.2939 H 1 UNK 0.0603
34 H5 1.8330 4.9279 -1.7179 H 1 UNK 0.0367
35 H6 2.5804 4.9245 -0.1916 H 1 UNK 0.0367
36 H7 0.4632 2.4642 1.9290 H 1 UNK 0.0272
37 H8 0.5686 0.7912 1.3354 H 1 UNK 0.0272
38 H9 2.1676 0.2674 -1.6418 H 1 UNK 0.0574
39 H10 3.0937 -1.9044 -1.3455 H 1 UNK 0.0643
40 H11 -1.6223 0.9535 0.3897 H 1 UNK 0.0266
41 H12 -1.7305 2.6384 0.9374 H 1 UNK 0.0266
42 H13 3.6868 0.0299 0.8583 H 1 UNK 0.0595
43 H14 1.3288 -1.8886 1.1454 H 1 UNK 0.0271
44 H15 1.4374 -3.6563 1.4297 H 1 UNK 0.0271
45 H16 -1.6477 1.9136 3.2346 H 1 UNK 0.0268
46 H17 -1.5491 0.2307 2.6849 H 1 UNK 0.0268
47 H18 3.1719 -4.4285 -0.8484 H 1 UNK 0.0236
48 H19 3.3114 -4.9473 0.8143 H 1 UNK 0.0236
49 H20 4.6870 -4.2401 0.0015 H 1 UNK 0.0236
50 H21 3.5795 -1.5941 2.3075 H 1 UNK 0.0236
51 H22 4.9221 -2.6025 1.8243 H 1 UNK 0.0236
52 H23 3.5466 -3.3098 2.6371 H 1 UNK 0.0236
53 H24 1.1221 -4.0651 -0.9123 H 1 UNK 0.0265
54 H25 0.9819 -2.3361 -1.2011 H 1 UNK 0.0265
55 H26 -3.8621 2.0618 2.1875 H 1 UNK 0.0307
56 H27 -3.7757 0.8051 3.4362 H 1 UNK 0.0307
57 H28 -0.9943 -2.2403 0.2051 H 1 UNK 0.0263
58 H29 -0.8427 -3.9647 0.5344 H 1 UNK 0.0263
59 H30 -1.3557 -2.7399 -2.1550 H 1 UNK 0.0230
60 H31 -2.5387 -3.5576 -1.1626 H 1 UNK 0.0230
61 H32 -1.1890 -4.4477 -1.8254 H 1 UNK 0.0230
62 H33 -3.6798 -0.9012 1.6159 H 1 UNK 0.0574
63 H34 -5.0817 1.3506 0.3063 H 1 UNK 0.0686
64 H35 -7.1797 -0.4693 -3.0587 H 1 UNK 0.0661
65 H36 -7.1638 -1.7625 -1.8837 H 1 UNK 0.0661
66 H37 -5.7694 -1.4885 -2.9003 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 8 1
2 2 11 2
3 3 14 1
4 4 27 1
5 4 28 1
6 5 27 2
7 6 7 1
8 6 8 1
9 6 13 1
10 7 10 1
11 7 11 1
12 8 9 1
13 9 11 1
14 10 15 1
15 12 14 1
16 12 17 1
17 12 19 1
18 12 20 1
19 13 16 2
20 14 16 1
21 15 18 1
22 17 21 1
23 18 22 1
24 21 23 1
25 22 25 1
26 23 24 1
27 25 26 2
28 26 27 1
29 1 29 1
30 3 30 1
31 6 31 1
32 7 32 1
33 8 33 1
34 9 34 1
35 9 35 1
36 10 36 1
37 10 37 1
38 13 38 1
39 14 39 1
40 15 40 1
41 15 41 1
42 16 42 1
43 17 43 1
44 17 44 1
45 18 45 1
46 18 46 1
47 19 47 1
48 19 48 1
49 19 49 1
50 20 50 1
51 20 51 1
52 20 52 1
53 21 53 1
54 21 54 1
55 22 55 1
56 22 56 1
57 23 57 1
58 23 58 1
59 24 59 1
60 24 60 1
61 24 61 1
62 25 62 1
63 26 63 1
64 28 64 1
65 28 65 1
66 28 66 1
@<TRIPOS>MOLECULE
FDBD01595
102 102 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.0898 1.3119 0.5977 O.3 1 UNK -0.4503
2 O1 2.0777 1.5801 0.5466 O.3 1 UNK -0.4503
3 O2 0.1654 -2.5269 -0.8047 O.3 1 UNK -0.4503
4 O3 -1.1533 1.5715 -1.1055 O.2 1 UNK -0.2715
5 O4 -2.3962 -0.9739 -1.9114 O.2 1 UNK -0.2715
6 O5 3.8987 -0.8416 -0.6037 O.2 1 UNK -0.2715
7 O6 -1.8914 -0.0443 2.0272 O.2 1 UNK -0.2487
8 O7 3.0713 1.8556 -1.5119 O.2 1 UNK -0.2487
9 O8 0.9884 -4.6655 -0.9643 O.2 1 UNK -0.2487
10 N 0.0489 3.1769 0.0464 N.am 1 UNK -0.2878
11 N1 -2.6539 -2.0283 0.1400 N.am 1 UNK -0.2878
12 N2 2.1678 -1.6278 0.7370 N.am 1 UNK -0.2878
13 C 1.1074 3.1528 -0.9864 C.3 1 UNK 0.1250
14 C1 -3.6075 -0.9899 0.5835 C.3 1 UNK 0.1250
15 C2 2.2871 -3.0078 0.2217 C.3 1 UNK 0.1250
16 C3 1.7527 4.5153 -1.2377 C.3 1 UNK -0.0177
17 C4 -4.6664 -1.4388 1.5831 C.3 1 UNK -0.0177
18 C5 2.6404 -3.9900 1.3396 C.3 1 UNK -0.0177
19 C6 -2.2180 2.4337 0.8563 C.3 1 UNK 0.1808
20 C7 3.0793 0.6838 1.0592 C.3 1 UNK 0.1808
21 C8 -1.0118 -2.8906 -1.5514 C.3 1 UNK 0.1808
22 C9 -3.0413 3.6930 0.6267 C.3 1 UNK -0.0008
23 C10 4.4584 1.3423 1.1100 C.3 1 UNK -0.0008
24 C11 -0.6952 -2.7954 -3.0414 C.3 1 UNK -0.0008
25 C12 -1.0661 2.3503 -0.1490 C.2 1 UNK 0.2571
26 C13 -2.0785 -1.8815 -1.1353 C.2 1 UNK 0.2571
27 C14 3.0889 -0.6561 0.3093 C.2 1 UNK 0.2571
28 C15 -2.7597 0.1215 1.1807 C.2 1 UNK 0.3288
29 C16 2.1904 2.1151 -0.6990 C.2 1 UNK 0.3288
30 C17 1.0794 -3.5079 -0.5671 C.2 1 UNK 0.3288
31 C18 2.7274 4.4429 -2.4124 C.3 1 UNK -0.0605
32 C19 -5.5007 -2.5794 1.0048 C.3 1 UNK -0.0605
33 C20 0.6860 5.5794 -1.4934 C.3 1 UNK -0.0605
34 C21 -5.5606 -0.2665 1.9799 C.3 1 UNK -0.0605
35 C22 3.8255 -3.4729 2.1499 C.3 1 UNK -0.0605
36 C23 2.9426 -5.3696 0.7619 C.3 1 UNK -0.0605
37 C24 0.2554 4.0330 1.2179 C.3 1 UNK 0.0041
38 C25 -2.3461 -3.1181 1.0714 C.3 1 UNK 0.0041
39 C26 1.2006 -1.3872 1.8088 C.3 1 UNK 0.0041
40 C27 -3.6051 3.7176 -0.7933 C.3 1 UNK -0.0588
41 C28 -4.1699 3.7945 1.6519 C.3 1 UNK -0.0588
42 C29 4.3858 2.6847 1.8341 C.3 1 UNK -0.0588
43 C30 -0.1463 -1.4125 -3.3886 C.3 1 UNK -0.0588
44 C31 5.4690 0.4201 1.7881 C.3 1 UNK -0.0588
45 C32 -1.9366 -3.1037 -3.8768 C.3 1 UNK -0.0588
46 H 0.5925 2.8701 -1.8807 H 1 UNK 0.0619
47 H1 -4.1839 -0.6881 -0.2660 H 1 UNK 0.0619
48 H2 3.0902 -2.9627 -0.4839 H 1 UNK 0.0619
49 H3 2.3008 4.7909 -0.3610 H 1 UNK 0.0319
50 H4 -4.1709 -1.7963 2.4615 H 1 UNK 0.0319
51 H5 1.7986 -4.0771 1.9944 H 1 UNK 0.0319
52 H6 -1.8226 2.4376 1.8505 H 1 UNK 0.0835
53 H7 2.8151 0.4579 2.0712 H 1 UNK 0.0835
54 H8 -1.3451 -3.8895 -1.3617 H 1 UNK 0.0835
55 H9 -2.3978 4.5391 0.7488 H 1 UNK 0.0336
56 H10 4.7846 1.5186 0.1063 H 1 UNK 0.0336
57 H11 0.0549 -3.5231 -3.2709 H 1 UNK 0.0336
58 H12 2.1966 4.1681 -3.2999 H 1 UNK 0.0233
59 H13 3.4806 3.7114 -2.2063 H 1 UNK 0.0233
60 H14 3.1875 5.3986 -2.5535 H 1 UNK 0.0233
61 H15 -6.0052 -2.2412 0.1239 H 1 UNK 0.0233
62 H16 -6.2216 -2.8968 1.7290 H 1 UNK 0.0233
63 H17 -4.8600 -3.3995 0.7562 H 1 UNK 0.0233
64 H18 0.1265 5.3206 -2.3680 H 1 UNK 0.0233
65 H19 1.1572 6.5289 -1.6394 H 1 UNK 0.0233
66 H20 0.0275 5.6337 -0.6518 H 1 UNK 0.0233
67 H21 -6.0660 0.1059 1.1134 H 1 UNK 0.0233
68 H22 -4.9613 0.5113 2.4050 H 1 UNK 0.0233
69 H23 -6.2812 -0.5951 2.6994 H 1 UNK 0.0233
70 H24 4.6795 -3.3785 1.5122 H 1 UNK 0.0233
71 H25 4.0446 -4.1605 2.9400 H 1 UNK 0.0233
72 H26 3.5834 -2.5172 2.5657 H 1 UNK 0.0233
73 H27 3.7831 -5.3040 0.1029 H 1 UNK 0.0233
74 H28 2.0909 -5.7235 0.2195 H 1 UNK 0.0233
75 H29 3.1658 -6.0486 1.5581 H 1 UNK 0.0233
76 H30 1.1826 4.5575 1.1174 H 1 UNK 0.0429
77 H31 0.2811 3.4291 2.1008 H 1 UNK 0.0429
78 H32 -0.5468 4.7374 1.2908 H 1 UNK 0.0429
79 H33 -2.9184 -2.9942 1.9670 H 1 UNK 0.0429
80 H34 -1.3030 -3.1001 1.3093 H 1 UNK 0.0429
81 H35 -2.5923 -4.0553 0.6176 H 1 UNK 0.0429
82 H36 0.6083 -2.2657 1.9586 H 1 UNK 0.0429
83 H37 0.5648 -0.5701 1.5386 H 1 UNK 0.0429
84 H38 1.7216 -1.1499 2.7128 H 1 UNK 0.0429
85 H39 -4.2524 2.8774 -0.9347 H 1 UNK 0.0234
86 H40 -2.8007 3.6705 -1.4973 H 1 UNK 0.0234
87 H41 -4.1570 4.6221 -0.9423 H 1 UNK 0.0234
88 H42 -4.8253 2.9554 1.5451 H 1 UNK 0.0234
89 H43 -4.7187 4.6986 1.4898 H 1 UNK 0.0234
90 H44 -3.7560 3.8005 2.6386 H 1 UNK 0.0234
91 H45 4.0608 2.5294 2.8416 H 1 UNK 0.0234
92 H46 3.6920 3.3247 1.3302 H 1 UNK 0.0234
93 H47 5.3538 3.1407 1.8379 H 1 UNK 0.0234
94 H48 -0.8836 -0.6698 -3.1656 H 1 UNK 0.0234
95 H49 0.0935 -1.3753 -4.4307 H 1 UNK 0.0234
96 H50 0.7355 -1.2239 -2.8127 H 1 UNK 0.0234
97 H51 5.1600 0.2313 2.7950 H 1 UNK 0.0234
98 H52 6.4316 0.8873 1.7920 H 1 UNK 0.0234
99 H53 5.5235 -0.5046 1.2525 H 1 UNK 0.0234
100 H54 -2.6994 -2.3852 -3.6606 H 1 UNK 0.0234
101 H55 -2.2924 -4.0843 -3.6385 H 1 UNK 0.0234
102 H56 -1.6874 -3.0576 -4.9164 H 1 UNK 0.0234
@<TRIPOS>BOND
1 1 19 1
2 1 28 1
3 2 20 1
4 2 29 1
5 3 21 1
6 3 30 1
7 4 25 2
8 5 26 2
9 6 27 2
10 7 28 2
11 8 29 2
12 9 30 2
13 10 13 1
14 10 25 am
15 10 37 1
16 11 14 1
17 11 26 am
18 11 38 1
19 12 15 1
20 12 27 am
21 12 39 1
22 13 16 1
23 13 29 1
24 14 17 1
25 14 28 1
26 15 18 1
27 15 30 1
28 16 31 1
29 16 33 1
30 17 32 1
31 17 34 1
32 18 35 1
33 18 36 1
34 19 22 1
35 19 25 1
36 20 23 1
37 20 27 1
38 21 24 1
39 21 26 1
40 22 40 1
41 22 41 1
42 23 42 1
43 23 44 1
44 24 43 1
45 24 45 1
46 13 46 1
47 14 47 1
48 15 48 1
49 16 49 1
50 17 50 1
51 18 51 1
52 19 52 1
53 20 53 1
54 21 54 1
55 22 55 1
56 23 56 1
57 24 57 1
58 31 58 1
59 31 59 1
60 31 60 1
61 32 61 1
62 32 62 1
63 32 63 1
64 33 64 1
65 33 65 1
66 33 66 1
67 34 67 1
68 34 68 1
69 34 69 1
70 35 70 1
71 35 71 1
72 35 72 1
73 36 73 1
74 36 74 1
75 36 75 1
76 37 76 1
77 37 77 1
78 37 78 1
79 38 79 1
80 38 80 1
81 38 81 1
82 39 82 1
83 39 83 1
84 39 84 1
85 40 85 1
86 40 86 1
87 40 87 1
88 41 88 1
89 41 89 1
90 41 90 1
91 42 91 1
92 42 92 1
93 42 93 1
94 43 94 1
95 43 95 1
96 43 96 1
97 44 97 1
98 44 98 1
99 44 99 1
100 45 100 1
101 45 101 1
102 45 102 1
@<TRIPOS>MOLECULE
FDBD01596
52 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.4134 2.5051 -1.4821 S.3 1 UNK -0.0858
2 S1 -0.2266 3.4072 -0.6460 S.3 1 UNK -0.0597
3 O 3.0159 0.0874 -0.4675 O.3 1 UNK -0.3757
4 O1 -2.3903 3.0137 2.3635 O.3 1 UNK -0.3947
5 O2 -4.2485 -0.5567 1.0532 O.2 1 UNK -0.2790
6 N -2.6923 0.2546 -0.5023 N.am 1 UNK -0.2727
7 N1 0.8257 -2.5860 -0.4774 N.ar 1 UNK -0.2177
8 N2 -0.8575 -3.5941 0.9218 N.ar 1 UNK -0.2401
9 N3 0.2362 -0.8796 -2.0152 N.pl3 1 UNK -0.3428
10 C 3.6228 1.3819 -0.3170 C.3 1 UNK 0.0685
11 C1 4.6124 1.2546 0.8281 C.3 1 UNK -0.0237
12 C2 5.0861 -0.1670 0.6593 C.3 1 UNK -0.0271
13 C3 3.8141 -0.8730 0.2404 C.3 1 UNK 0.0481
14 C4 2.5514 2.4279 -0.0776 C.3 1 UNK 0.0305
15 C5 -1.0808 1.9653 -0.1045 C.2 1 UNK 0.0154
16 C6 -1.9685 1.3455 -0.9186 C.2 1 UNK 0.0207
17 C7 -0.7878 1.5142 1.3173 C.3 1 UNK 0.0038
18 C8 -2.5337 -0.9940 -1.2336 C.3 1 UNK 0.0490
19 C9 -1.4647 -1.8629 -0.6366 C.ar 1 UNK 0.0278
20 C10 -2.2831 1.7641 -2.3294 C.3 1 UNK -0.0254
21 C11 -1.0269 2.6126 2.3520 C.3 1 UNK 0.0487
22 C12 -0.1379 -1.8071 -1.0117 C.ar 1 UNK 0.1244
23 C13 -3.5514 0.3371 0.5848 C.2 1 UNK 0.2068
24 C14 -1.7694 -2.7843 0.3445 C.ar 1 UNK 0.0376
25 C15 0.4023 -3.4442 0.4701 C.ar 1 UNK 0.1280
26 C16 1.4390 -4.3222 1.0846 C.3 1 UNK -0.0046
27 H -2.5169 3.7101 3.0267 H 1 UNK 0.2094
28 H1 1.1757 -0.8178 -2.3028 H 1 UNK 0.1437
29 H2 -0.4434 -0.2969 -2.4249 H 1 UNK 0.1437
30 H3 4.1423 1.7025 -1.1958 H 1 UNK 0.0604
31 H4 4.1351 1.3977 1.7750 H 1 UNK 0.0291
32 H5 5.3976 1.9813 0.8090 H 1 UNK 0.0291
33 H6 5.4659 -0.5622 1.5782 H 1 UNK 0.0288
34 H7 5.8900 -0.2746 -0.0386 H 1 UNK 0.0288
35 H8 4.0457 -1.7002 -0.3975 H 1 UNK 0.0560
36 H9 3.2894 -1.2527 1.0921 H 1 UNK 0.0560
37 H10 2.0034 2.1744 0.8058 H 1 UNK 0.0410
38 H11 3.0206 3.3824 0.0396 H 1 UNK 0.0410
39 H12 0.2361 1.2089 1.3742 H 1 UNK 0.0341
40 H13 -1.4568 0.7102 1.5428 H 1 UNK 0.0341
41 H14 -2.2715 -0.7703 -2.2466 H 1 UNK 0.0519
42 H15 -3.4600 -1.5271 -1.1826 H 1 UNK 0.0519
43 H16 -3.0169 1.1037 -2.7421 H 1 UNK 0.0290
44 H17 -1.3925 1.7220 -2.9209 H 1 UNK 0.0290
45 H18 -2.6636 2.7642 -2.3283 H 1 UNK 0.0290
46 H19 -0.7625 2.2440 3.3211 H 1 UNK 0.0560
47 H20 -0.4248 3.4591 2.0957 H 1 UNK 0.0560
48 H21 -3.6103 1.2553 1.0523 H 1 UNK 0.1257
49 H22 -2.7510 -2.8582 0.6544 H 1 UNK 0.0834
50 H23 2.3916 -4.1102 0.6459 H 1 UNK 0.0308
51 H24 1.1866 -5.3474 0.9110 H 1 UNK 0.0308
52 H25 1.4827 -4.1391 2.1379 H 1 UNK 0.0308
@<TRIPOS>BOND
1 1 2 1
2 1 14 1
3 2 15 1
4 3 10 1
5 3 13 1
6 4 21 1
7 5 23 2
8 6 16 1
9 6 18 1
10 6 23 am
11 7 22 ar
12 7 25 ar
13 8 24 ar
14 8 25 ar
15 9 22 1
16 10 11 1
17 10 14 1
18 11 12 1
19 12 13 1
20 15 16 2
21 15 17 1
22 16 20 1
23 17 21 1
24 18 19 1
25 19 22 ar
26 19 24 ar
27 25 26 1
28 4 27 1
29 9 28 1
30 9 29 1
31 10 30 1
32 11 31 1
33 11 32 1
34 12 33 1
35 12 34 1
36 13 35 1
37 13 36 1
38 14 37 1
39 14 38 1
40 17 39 1
41 17 40 1
42 18 41 1
43 18 42 1
44 20 43 1
45 20 44 1
46 20 45 1
47 21 46 1
48 21 47 1
49 23 48 1
50 24 49 1
51 26 50 1
52 26 51 1
53 26 52 1
@<TRIPOS>MOLECULE
FDBD01597
52 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 1.8895 -2.4445 0.9999 C.3 1 UNK -0.0201
2 H 1.7093 -3.0289 1.8779 H 1 UNK 0.0285
3 H1 2.5308 -2.9861 0.3364 H 1 UNK 0.0285
4 H2 2.3577 -1.5225 1.2750 H 1 UNK 0.0285
5 C1 0.5515 -2.1507 0.2950 C.3 1 UNK -0.0078
6 H3 -0.0945 -1.6420 0.9797 H 1 UNK 0.0864
7 N -0.1143 -3.4061 -0.0947 N.4 1 UNK 0.2340
8 H4 -0.1304 -4.0014 0.7334 H 1 UNK 0.2031
9 C2 -1.4933 -3.1470 -0.5348 C.3 1 UNK -0.0430
10 H5 -2.0441 -2.6967 0.2644 H 1 UNK 0.0777
11 H6 -1.4809 -2.4861 -1.3762 H 1 UNK 0.0777
12 H7 -1.9583 -4.0697 -0.8129 H 1 UNK 0.0777
13 C3 0.6222 -4.1273 -1.1452 C.3 1 UNK -0.0430
14 H8 0.6988 -3.5094 -2.0154 H 1 UNK 0.0777
15 H9 1.6028 -4.3687 -0.7917 H 1 UNK 0.0777
16 H10 0.1004 -5.0282 -1.3923 H 1 UNK 0.0777
17 C4 0.7707 -1.2200 -0.9172 C.3 1 UNK 0.0599
18 H11 1.6949 -1.4796 -1.3898 H 1 UNK 0.0524
19 H12 -0.0413 -1.3391 -1.6038 H 1 UNK 0.0524
20 N1 0.8357 0.1709 -0.4884 N.pl3 1 UNK -0.2929
21 C5 -0.3199 0.7964 -0.1469 C.ar 1 UNK 0.0499
22 C6 -0.4308 2.1885 -0.0475 C.ar 1 UNK 0.0342
23 S 0.8760 3.2412 -0.5836 S.3 1 UNK -0.0857
24 C7 2.2275 2.1445 -0.3090 C.ar 1 UNK 0.0341
25 C8 3.4889 2.6846 -0.0440 C.ar 1 UNK -0.0462
26 H13 3.5929 3.7043 0.0759 H 1 UNK 0.0629
27 C9 4.6097 1.8590 0.0602 C.ar 1 UNK -0.0606
28 H14 5.5357 2.2620 0.2729 H 1 UNK 0.0618
29 C10 4.4659 0.4833 -0.1261 C.ar 1 UNK -0.0599
30 H15 5.2932 -0.1332 -0.1025 H 1 UNK 0.0618
31 C11 3.1956 -0.0537 -0.3446 C.ar 1 UNK -0.0393
32 H16 3.0951 -1.0718 -0.4803 H 1 UNK 0.0636
33 C12 -1.5998 2.7680 0.4534 C.ar 1 UNK -0.0443
34 H17 -1.6450 3.7901 0.5886 H 1 UNK 0.0630
35 C13 -2.7070 1.9800 0.7730 C.ar 1 UNK -0.0342
36 H18 -3.5632 2.4128 1.1533 H 1 UNK 0.0637
37 C14 -2.6429 0.6004 0.5724 C.ar 1 UNK 0.1073
38 S1 -4.0425 -0.4233 0.9284 S.O2 1 UNK 0.0604
39 O -3.7677 -1.1595 2.1470 O.2 1 UNK -0.1529
40 O1 -5.2468 0.3799 0.8299 O.2 1 UNK -0.1529
41 N2 -3.9901 -1.4605 -0.3293 N.3 1 UNK -0.1827
42 C15 -4.1688 -0.7378 -1.5982 C.3 1 UNK 0.0086
43 H19 -5.1166 -0.2413 -1.5954 H 1 UNK 0.0408
44 H20 -3.3878 -0.0150 -1.7100 H 1 UNK 0.0408
45 H21 -4.1319 -1.4315 -2.4120 H 1 UNK 0.0408
46 C16 -5.0507 -2.4689 -0.1884 C.3 1 UNK 0.0086
47 H22 -4.9086 -3.0110 0.7231 H 1 UNK 0.0408
48 H23 -6.0041 -1.9836 -0.1698 H 1 UNK 0.0408
49 H24 -5.0112 -3.1460 -1.0159 H 1 UNK 0.0408
50 C17 -1.4540 0.0231 0.1230 C.ar 1 UNK -0.0129
51 H25 -1.4107 -0.9989 -0.0134 H 1 UNK 0.0656
52 C18 2.0557 0.7570 -0.3838 C.ar 1 UNK 0.0480
@<TRIPOS>BOND
1 29 27 ar
2 31 29 ar
3 25 27 ar
4 35 33 ar
5 5 1 1
6 17 5 1
7 37 35 ar
8 37 50 ar
9 52 31 ar
10 50 21 ar
11 24 25 ar
12 52 24 ar
13 33 22 ar
14 21 22 ar
15 7 13 1
16 7 9 1
17 5 7 1
18 41 46 1
19 41 42 1
20 20 17 1
21 20 52 1
22 21 20 1
23 23 24 1
24 22 23 1
25 38 37 1
26 38 41 1
27 38 40 2
28 38 39 2
29 1 4 1
30 1 3 1
31 1 2 1
32 13 16 1
33 13 15 1
34 13 14 1
35 9 12 1
36 9 11 1
37 9 10 1
38 46 49 1
39 46 48 1
40 46 47 1
41 42 45 1
42 42 44 1
43 42 43 1
44 29 30 1
45 27 28 1
46 31 32 1
47 25 26 1
48 35 36 1
49 33 34 1
50 50 51 1
51 17 19 1
52 17 18 1
53 5 6 1
54 7 8 1
@<TRIPOS>MOLECULE
FDBD01598
53 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -0.7057 4.8656 -1.3888 Cl 1 UNK -0.0830
2 O -5.5456 -1.6688 1.1889 O.3 1 UNK -0.3767
3 O1 -0.9374 -1.7085 -0.5604 O.2 1 UNK -0.2697
4 O2 3.0212 0.0206 2.0137 O.2 1 UNK -0.2699
5 N -3.1316 -1.0773 -0.1390 N.am 1 UNK -0.2927
6 N1 -0.3151 0.6098 -1.5990 N.4 1 UNK 0.2430
7 N2 1.7690 0.5955 0.1092 N.am 1 UNK -0.2810
8 C -3.6209 -2.4534 -0.0537 C.3 1 UNK 0.0384
9 C1 -4.1763 -0.0572 -0.0002 C.3 1 UNK 0.0384
10 C2 -1.4093 0.6130 -0.6528 C.3 1 UNK 0.0462
11 C3 -4.4888 -2.6320 1.1837 C.3 1 UNK 0.0635
12 C4 -5.0262 -0.3371 1.2328 C.3 1 UNK 0.0635
13 C5 -1.7964 -0.8300 -0.4498 C.2 1 UNK 0.2609
14 C6 0.1867 1.9701 -1.8294 C.3 1 UNK -0.0025
15 C7 0.6185 2.6331 -0.5485 C.ar 1 UNK 0.0365
16 C8 -0.7227 0.0068 -2.8740 C.3 1 UNK -0.0423
17 C9 1.3893 1.9166 0.3613 C.ar 1 UNK 0.0433
18 C10 0.2494 3.9475 -0.2815 C.ar 1 UNK 0.0510
19 C11 1.7953 2.5211 1.5511 C.ar 1 UNK -0.0399
20 C12 0.6555 4.5518 0.9083 C.ar 1 UNK -0.0428
21 C13 1.4285 3.8387 1.8246 C.ar 1 UNK -0.0586
22 C14 2.5363 -0.2490 0.9201 C.2 1 UNK 0.2483
23 C15 2.7975 -1.6014 0.3613 C.ar 1 UNK 0.0370
24 C16 3.0198 -2.6486 1.2306 C.ar 1 UNK -0.0496
25 C17 2.8087 -1.7646 -1.0080 C.ar 1 UNK -0.0496
26 C18 3.2648 -3.9178 0.7064 C.ar 1 UNK -0.0610
27 C19 3.0536 -3.0339 -1.5321 C.ar 1 UNK -0.0610
28 C20 3.2816 -4.1105 -0.6749 C.ar 1 UNK -0.0617
29 H 0.4353 0.0482 -1.1965 H 1 UNK 0.2039
30 H1 1.4590 0.2119 -0.7428 H 1 UNK 0.1551
31 H2 -2.7868 -3.1214 0.0012 H 1 UNK 0.0487
32 H3 -4.2071 -2.6679 -0.9228 H 1 UNK 0.0487
33 H4 -4.8001 -0.0699 -0.8695 H 1 UNK 0.0487
34 H5 -3.7148 0.9024 0.1050 H 1 UNK 0.0487
35 H6 -2.2366 1.1670 -1.0447 H 1 UNK 0.0913
36 H7 -1.1243 1.0731 0.2702 H 1 UNK 0.0913
37 H8 -4.9079 -3.6165 1.1823 H 1 UNK 0.0575
38 H9 -3.8854 -2.4930 2.0564 H 1 UNK 0.0575
39 H10 -4.4238 -0.2224 2.1096 H 1 UNK 0.0575
40 H11 -5.8433 0.3534 1.2550 H 1 UNK 0.0575
41 H12 -0.5902 2.5544 -2.2766 H 1 UNK 0.0868
42 H13 1.0390 1.9048 -2.4730 H 1 UNK 0.0868
43 H14 -1.5104 0.5870 -3.3073 H 1 UNK 0.0778
44 H15 -1.0679 -0.9913 -2.7023 H 1 UNK 0.0778
45 H16 0.1131 -0.0148 -3.5417 H 1 UNK 0.0778
46 H17 2.3671 1.9934 2.2290 H 1 UNK 0.0636
47 H18 0.3840 5.5267 1.1107 H 1 UNK 0.0632
48 H19 1.7290 4.2859 2.7048 H 1 UNK 0.0619
49 H20 3.0052 -2.4959 2.2511 H 1 UNK 0.0625
50 H21 2.6389 -0.9618 -1.6339 H 1 UNK 0.0625
51 H22 3.4336 -4.7142 1.3406 H 1 UNK 0.0618
52 H23 3.0661 -3.1765 -2.5541 H 1 UNK 0.0618
53 H24 3.4627 -5.0495 -1.0627 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 18 1
2 2 11 1
3 2 12 1
4 3 13 2
5 4 22 2
6 5 8 1
7 5 9 1
8 5 13 am
9 6 10 1
10 6 14 1
11 6 16 1
12 7 17 1
13 7 22 am
14 8 11 1
15 9 12 1
16 10 13 1
17 14 15 1
18 15 17 ar
19 15 18 ar
20 17 19 ar
21 18 20 ar
22 19 21 ar
23 20 21 ar
24 22 23 1
25 23 24 ar
26 23 25 ar
27 24 26 ar
28 25 27 ar
29 26 28 ar
30 27 28 ar
31 6 29 1
32 7 30 1
33 8 31 1
34 8 32 1
35 9 33 1
36 9 34 1
37 10 35 1
38 10 36 1
39 11 37 1
40 11 38 1
41 12 39 1
42 12 40 1
43 14 41 1
44 14 42 1
45 16 43 1
46 16 44 1
47 16 45 1
48 19 46 1
49 20 47 1
50 21 48 1
51 24 49 1
52 25 50 1
53 26 51 1
54 27 52 1
55 28 53 1
@<TRIPOS>MOLECULE
FDBD01599
55 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -1.3744 0.1628 -1.2894 F 1 UNK -0.2377
2 O 2.9616 -0.0891 -1.9300 O.3 1 UNK -0.3761
3 O1 -0.2864 2.0397 1.5762 O.3 1 UNK -0.3886
4 O2 5.2716 -0.1389 0.4362 O.2 1 UNK -0.2915
5 O3 5.6610 2.3916 -0.5861 O.3 1 UNK -0.3874
6 O4 -6.2476 0.1816 -1.5597 O.2 1 UNK -0.2879
7 C 1.8005 0.1488 0.2259 C.3 1 UNK 0.0135
8 C1 0.8845 -1.0610 -0.0879 C.3 1 UNK -0.0226
9 C2 -0.4976 -0.9730 0.5792 C.3 1 UNK 0.0006
10 C3 -1.2283 0.3210 0.0803 C.3 1 UNK 0.1526
11 C4 1.0939 1.4072 -0.3193 C.3 1 UNK -0.0148
12 C5 3.0934 -0.2942 -0.5286 C.3 1 UNK 0.1522
13 C6 -0.3395 1.5926 0.2307 C.3 1 UNK 0.0910
14 C7 -2.6966 0.4296 0.6532 C.3 1 UNK 0.0443
15 C8 1.7692 -2.2714 0.2154 C.3 1 UNK -0.0251
16 C9 -1.3244 -2.2338 0.2659 C.3 1 UNK -0.0432
17 C10 3.1314 -1.7886 -0.2447 C.2 1 UNK -0.0374
18 C11 2.0981 0.3104 1.7451 C.3 1 UNK -0.0559
19 C12 -2.7437 -2.1437 0.8140 C.3 1 UNK -0.0301
20 C13 -3.4153 -0.8852 0.3269 C.2 1 UNK -0.0532
21 C14 -2.7627 0.6418 2.1830 C.3 1 UNK -0.0493
22 C15 4.3303 0.4460 -0.0974 C.2 1 UNK 0.1943
23 C16 -3.4164 1.6178 0.0310 C.2 1 UNK -0.0674
24 C17 -4.5509 -0.9582 -0.3850 C.2 1 UNK -0.0148
25 C18 4.1917 -2.5960 -0.3730 C.2 1 UNK -0.0963
26 C19 -4.5462 1.5513 -0.6800 C.2 1 UNK -0.0180
27 C20 4.3439 1.9375 -0.3573 C.3 1 UNK 0.1055
28 C21 -5.2011 0.2535 -0.9243 C.2 1 UNK 0.1787
29 H 2.1721 -0.5518 -2.2517 H 1 UNK 0.2112
30 H1 -1.1882 2.1539 1.9148 H 1 UNK 0.2099
31 H2 5.6495 3.3475 -0.7504 H 1 UNK 0.2100
32 H3 0.5552 -1.1178 -1.1044 H 1 UNK 0.0314
33 H4 -0.3821 -0.9169 1.6415 H 1 UNK 0.0336
34 H5 1.0412 1.3317 -1.3853 H 1 UNK 0.0298
35 H6 1.6663 2.2537 -0.0020 H 1 UNK 0.0298
36 H7 -0.8150 2.3413 -0.3679 H 1 UNK 0.0626
37 H8 1.4543 -3.1316 -0.3376 H 1 UNK 0.0314
38 H9 1.7436 -2.5789 1.2399 H 1 UNK 0.0314
39 H10 -0.8394 -3.0812 0.7035 H 1 UNK 0.0272
40 H11 -1.3889 -2.3278 -0.7980 H 1 UNK 0.0272
41 H12 1.2065 0.6139 2.2529 H 1 UNK 0.0236
42 H13 2.8571 1.0519 1.8830 H 1 UNK 0.0236
43 H14 2.4353 -0.6235 2.1438 H 1 UNK 0.0236
44 H15 -2.7088 -2.1337 1.8834 H 1 UNK 0.0310
45 H16 -3.3023 -2.9901 0.4727 H 1 UNK 0.0310
46 H17 -2.2690 -0.1687 2.6772 H 1 UNK 0.0242
47 H18 -3.7858 0.6791 2.4940 H 1 UNK 0.0242
48 H19 -2.2790 1.5619 2.4367 H 1 UNK 0.0242
49 H20 -2.9979 2.5509 0.1695 H 1 UNK 0.0583
50 H21 -4.9790 -1.8809 -0.5593 H 1 UNK 0.0656
51 H22 5.0961 -2.2135 -0.6905 H 1 UNK 0.0535
52 H23 4.1046 -3.6008 -0.1544 H 1 UNK 0.0535
53 H24 -4.9632 2.4151 -1.0608 H 1 UNK 0.0653
54 H25 3.7446 2.1497 -1.2180 H 1 UNK 0.0637
55 H26 3.9507 2.4402 0.5015 H 1 UNK 0.0637
@<TRIPOS>BOND
1 1 10 1
2 2 12 1
3 3 13 1
4 4 22 2
5 5 27 1
6 6 28 2
7 7 8 1
8 7 11 1
9 7 12 1
10 7 18 1
11 8 9 1
12 8 15 1
13 9 10 1
14 9 16 1
15 10 13 1
16 10 14 1
17 11 13 1
18 12 17 1
19 12 22 1
20 14 20 1
21 14 21 1
22 14 23 1
23 15 17 1
24 16 19 1
25 17 25 2
26 19 20 1
27 20 24 2
28 22 27 1
29 23 26 2
30 24 28 1
31 26 28 1
32 2 29 1
33 3 30 1
34 5 31 1
35 8 32 1
36 9 33 1
37 11 34 1
38 11 35 1
39 13 36 1
40 15 37 1
41 15 38 1
42 16 39 1
43 16 40 1
44 18 41 1
45 18 42 1
46 18 43 1
47 19 44 1
48 19 45 1
49 21 46 1
50 21 47 1
51 21 48 1
52 23 49 1
53 24 50 1
54 25 51 1
55 25 52 1
56 26 53 1
57 27 54 1
58 27 55 1
@<TRIPOS>MOLECULE
FDBD01600
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 3.3580 -2.9671 -0.4343 F 1 UNK -0.2407
2 O -0.0330 2.1717 -1.4771 O.3 1 UNK -0.3914
3 O1 -5.4771 -0.2608 -0.2442 O.2 1 UNK -0.2946
4 O2 -5.8814 2.2509 0.8178 O.3 1 UNK -0.3875
5 O3 5.9631 0.5546 1.7684 O.2 1 UNK -0.2879
6 C -2.0114 0.1628 -0.1835 C.3 1 UNK -0.0168
7 C1 -1.0406 -0.9986 0.1075 C.3 1 UNK -0.0313
8 C2 0.3344 -0.8227 -0.5511 C.3 1 UNK -0.0285
9 C3 0.9907 0.4912 0.0032 C.3 1 UNK 0.0009
10 C4 -3.2482 -0.3538 0.5916 C.3 1 UNK 0.0281
11 C5 -1.8656 -2.2440 -0.2074 C.3 1 UNK -0.0462
12 C6 -1.3916 1.4480 0.3939 C.3 1 UNK -0.0202
13 C7 -3.2941 -1.8709 0.2599 C.3 1 UNK -0.0335
14 C8 0.0355 1.7200 -0.1318 C.3 1 UNK 0.0599
15 C9 2.4640 0.6950 -0.5328 C.3 1 UNK 0.0158
16 C10 1.2241 -2.0452 -0.2759 C.3 1 UNK -0.0143
17 C11 -2.3460 0.3386 -1.6878 C.3 1 UNK -0.0586
18 C12 2.6434 -1.8602 -0.7925 C.3 1 UNK 0.1235
19 C13 3.2431 -0.5935 -0.2351 C.2 1 UNK -0.0226
20 C14 -4.5242 0.3489 0.2390 C.2 1 UNK 0.1623
21 C15 -3.7372 -2.6956 1.4646 C.3 1 UNK -0.0617
22 C16 2.5483 0.9674 -2.0518 C.3 1 UNK -0.0519
23 C17 3.1031 1.8961 0.1488 C.2 1 UNK -0.0701
24 C18 4.3622 -0.6292 0.5056 C.2 1 UNK -0.0122
25 C19 -4.5669 1.8377 0.5104 C.3 1 UNK 0.1025
26 C20 4.2157 1.8641 0.8885 C.2 1 UNK -0.0180
27 C21 4.9317 0.5946 1.1061 C.2 1 UNK 0.1788
28 H 0.8631 2.3424 -1.8069 H 1 UNK 0.2098
29 H1 -5.8886 3.2058 0.9883 H 1 UNK 0.2100
30 H2 -0.7034 -1.0629 1.1209 H 1 UNK 0.0309
31 H3 0.2228 -0.7420 -1.6122 H 1 UNK 0.0308
32 H4 1.1231 0.3847 1.0596 H 1 UNK 0.0340
33 H5 -3.1575 -0.1616 1.6403 H 1 UNK 0.0386
34 H6 -1.4974 -3.0913 0.3324 H 1 UNK 0.0271
35 H7 -1.8268 -2.5145 -1.2419 H 1 UNK 0.0271
36 H8 -1.3509 1.3579 1.4593 H 1 UNK 0.0296
37 H9 -2.0075 2.2667 0.0851 H 1 UNK 0.0296
38 H10 -4.0137 -2.0831 -0.5030 H 1 UNK 0.0305
39 H11 0.4624 2.4836 0.4843 H 1 UNK 0.0596
40 H12 0.7927 -2.8987 -0.7557 H 1 UNK 0.0299
41 H13 1.2783 -2.1761 0.7847 H 1 UNK 0.0299
42 H14 -2.7747 -0.5659 -2.0659 H 1 UNK 0.0235
43 H15 -1.4502 0.5620 -2.2287 H 1 UNK 0.0235
44 H16 -3.0439 1.1409 -1.8066 H 1 UNK 0.0235
45 H17 2.6563 -1.7588 -1.8576 H 1 UNK 0.0699
46 H18 -3.0590 -2.5341 2.2763 H 1 UNK 0.0233
47 H19 -3.7413 -3.7335 1.2043 H 1 UNK 0.0233
48 H20 -4.7221 -2.3976 1.7580 H 1 UNK 0.0233
49 H21 2.1107 0.1498 -2.5856 H 1 UNK 0.0241
50 H22 3.5737 1.0728 -2.3389 H 1 UNK 0.0241
51 H23 2.0189 1.8682 -2.2825 H 1 UNK 0.0241
52 H24 2.6393 2.8104 0.0301 H 1 UNK 0.0582
53 H25 4.8360 -1.5331 0.6592 H 1 UNK 0.0656
54 H26 -3.9256 2.0627 1.3368 H 1 UNK 0.0636
55 H27 -4.2389 2.3569 -0.3658 H 1 UNK 0.0636
56 H28 4.5759 2.7344 1.3102 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 18 1
2 2 14 1
3 3 20 2
4 4 25 1
5 5 27 2
6 6 7 1
7 6 10 1
8 6 12 1
9 6 17 1
10 7 8 1
11 7 11 1
12 8 9 1
13 8 16 1
14 9 14 1
15 9 15 1
16 10 13 1
17 10 20 1
18 11 13 1
19 12 14 1
20 13 21 1
21 15 19 1
22 15 22 1
23 15 23 1
24 16 18 1
25 18 19 1
26 19 24 2
27 20 25 1
28 23 26 2
29 24 27 1
30 26 27 1
31 2 28 1
32 4 29 1
33 7 30 1
34 8 31 1
35 9 32 1
36 10 33 1
37 11 34 1
38 11 35 1
39 12 36 1
40 12 37 1
41 13 38 1
42 14 39 1
43 16 40 1
44 16 41 1
45 17 42 1
46 17 43 1
47 17 44 1
48 18 45 1
49 21 46 1
50 21 47 1
51 21 48 1
52 22 49 1
53 22 50 1
54 22 51 1
55 23 52 1
56 24 53 1
57 25 54 1
58 25 55 1
59 26 56 1
@<TRIPOS>MOLECULE
FDBD01601
61 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 1.4964 0.3883 -1.6961 Cl 1 UNK -0.1151
2 Cl1 0.7371 -3.2427 0.6701 Cl 1 UNK -0.1199
3 F 3.6360 2.6100 1.6484 F 1 UNK -0.2407
4 O -2.9518 0.5194 -1.1763 O.3 1 UNK -0.3320
5 O1 -3.4762 2.2825 0.2874 O.3 1 UNK -0.3426
6 O2 -4.6852 -1.0671 1.3199 O.2 1 UNK -0.2918
7 O3 -5.5694 -2.5287 -0.7539 O.3 1 UNK -0.3874
8 O4 6.3761 0.5149 -1.8477 O.2 1 UNK -0.2879
9 C -1.5330 -0.6733 0.4737 C.3 1 UNK 0.0112
10 C1 -0.6685 0.5971 0.6311 C.3 1 UNK -0.0254
11 C2 0.7945 0.3031 1.0079 C.3 1 UNK -0.0130
12 C3 -2.8992 -0.0114 0.1457 C.3 1 UNK 0.1639
13 C4 1.4867 -0.6005 -0.0928 C.3 1 UNK 0.0770
14 C5 -2.9672 1.2076 1.0725 C.3 1 UNK 0.0987
15 C6 -1.5194 1.4981 1.5301 C.3 1 UNK -0.0196
16 C7 -0.9117 -1.5298 -0.6507 C.3 1 UNK -0.0262
17 C8 0.5980 -1.8565 -0.4548 C.3 1 UNK 0.0550
18 C9 3.0279 -0.8508 0.2663 C.3 1 UNK 0.0310
19 C10 1.5653 1.6126 1.2650 C.3 1 UNK -0.0130
20 C11 -1.6756 -1.4805 1.7937 C.3 1 UNK -0.0561
21 C12 -3.4863 1.8423 -1.0718 C.3 1 UNK 0.1663
22 C13 3.0426 1.3833 1.5575 C.3 1 UNK 0.1236
23 C14 -4.0720 -0.9405 0.2611 C.2 1 UNK 0.1931
24 C15 3.6913 0.5194 0.5028 C.2 1 UNK -0.0212
25 C16 3.2824 -1.6644 1.5620 C.3 1 UNK -0.0506
26 C17 3.7287 -1.6275 -0.8408 C.2 1 UNK -0.0687
27 C18 -4.4485 -1.7036 -0.9910 C.3 1 UNK 0.1053
28 C19 -4.9217 1.8381 -1.5841 C.3 1 UNK -0.0108
29 C20 -2.6314 2.7977 -1.9000 C.3 1 UNK -0.0108
30 C21 4.7642 0.9468 -0.1821 C.2 1 UNK -0.0121
31 C22 4.7976 -1.2011 -1.5209 C.2 1 UNK -0.0180
32 C23 5.3923 0.1174 -1.2323 C.2 1 UNK 0.1788
33 H -5.7952 -3.0087 -1.5660 H 1 UNK 0.2100
34 H1 -0.4635 1.1254 -0.2765 H 1 UNK 0.0311
35 H2 0.8102 -0.2527 1.9221 H 1 UNK 0.0322
36 H3 -3.5897 1.0610 1.9304 H 1 UNK 0.0631
37 H4 -1.2717 2.5285 1.3821 H 1 UNK 0.0294
38 H5 -1.3672 1.3078 2.5720 H 1 UNK 0.0294
39 H6 -1.0219 -1.0001 -1.5739 H 1 UNK 0.0286
40 H7 -1.4293 -2.4662 -0.6410 H 1 UNK 0.0286
41 H8 1.0206 -2.1517 -1.3924 H 1 UNK 0.0483
42 H9 1.1243 2.1093 2.1039 H 1 UNK 0.0299
43 H10 1.5021 2.2025 0.3745 H 1 UNK 0.0299
44 H11 -2.1082 -0.8571 2.5480 H 1 UNK 0.0236
45 H12 -0.7103 -1.8118 2.1152 H 1 UNK 0.0236
46 H13 -2.3064 -2.3285 1.6268 H 1 UNK 0.0236
47 H14 3.1606 0.8509 2.4781 H 1 UNK 0.0699
48 H15 2.8143 -1.1732 2.3893 H 1 UNK 0.0242
49 H16 4.3355 -1.7345 1.7381 H 1 UNK 0.0242
50 H17 2.8730 -2.6469 1.4524 H 1 UNK 0.0242
51 H18 3.3486 -2.5554 -1.0849 H 1 UNK 0.0582
52 H19 -4.6828 -1.0078 -1.7694 H 1 UNK 0.0637
53 H20 -3.6227 -2.3195 -1.2801 H 1 UNK 0.0637
54 H21 -5.5087 1.1649 -0.9950 H 1 UNK 0.0281
55 H22 -4.9347 1.5218 -2.6062 H 1 UNK 0.0281
56 H23 -5.3295 2.8246 -1.5108 H 1 UNK 0.0281
57 H24 -1.6276 2.7904 -1.5296 H 1 UNK 0.0281
58 H25 -3.0310 3.7876 -1.8278 H 1 UNK 0.0281
59 H26 -2.6363 2.4848 -2.9232 H 1 UNK 0.0281
60 H27 5.1597 1.8762 0.0296 H 1 UNK 0.0656
61 H28 5.2100 -1.7993 -2.2538 H 1 UNK 0.0653
@<TRIPOS>BOND
1 1 13 1
2 2 17 1
3 3 22 1
4 4 12 1
5 4 21 1
6 5 14 1
7 5 21 1
8 6 23 2
9 7 27 1
10 8 32 2
11 9 10 1
12 9 12 1
13 9 16 1
14 9 20 1
15 10 11 1
16 10 15 1
17 11 13 1
18 11 19 1
19 12 14 1
20 12 23 1
21 13 17 1
22 13 18 1
23 14 15 1
24 16 17 1
25 18 24 1
26 18 25 1
27 18 26 1
28 19 22 1
29 21 28 1
30 21 29 1
31 22 24 1
32 23 27 1
33 24 30 2
34 26 31 2
35 30 32 1
36 31 32 1
37 7 33 1
38 10 34 1
39 11 35 1
40 14 36 1
41 15 37 1
42 15 38 1
43 16 39 1
44 16 40 1
45 17 41 1
46 19 42 1
47 19 43 1
48 20 44 1
49 20 45 1
50 20 46 1
51 22 47 1
52 25 48 1
53 25 49 1
54 25 50 1
55 26 51 1
56 27 52 1
57 27 53 1
58 28 54 1
59 28 55 1
60 28 56 1
61 29 57 1
62 29 58 1
63 29 59 1
64 30 60 1
65 31 61 1
@<TRIPOS>MOLECULE
FDBD01602
36 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -5.9364 2.9667 -0.0001 F 1 UNK -0.2055
2 O -3.2107 -2.6588 0.0014 O.2 1 UNK -0.2867
3 O1 6.2023 1.8392 0.0016 O.3 1 UNK -0.4533
4 O2 5.8386 -0.4163 -0.0011 O.2 1 UNK -0.2259
5 N 1.7023 0.8585 -0.0015 N.4 1 UNK -0.2229
6 N1 2.9223 -0.9994 -0.0010 N.4 1 UNK -0.2230
7 N2 4.0627 1.1236 -0.0002 N.am 1 UNK -0.1827
8 C 0.7985 -0.1729 -0.0008 C.3 1 UNK 0.1748
9 C1 1.5845 -1.3218 -0.0005 C.3 1 UNK 0.1742
10 C2 -1.2029 -1.4591 0.0004 C.3 1 UNK 0.0265
11 C3 -0.5966 -0.1985 -0.0003 C.3 1 UNK -0.0001
12 C4 0.9587 -2.5798 0.0003 C.3 1 UNK -0.0103
13 C5 -0.4409 -2.6298 0.0007 C.3 1 UNK -0.0467
14 C6 2.9565 0.3144 -0.0015 C.3 1 UNK 0.3586
15 C7 -2.6550 -1.5507 0.0005 C.2 1 UNK 0.1933
16 C8 -3.5330 -0.3423 0.0002 C.3 1 UNK 0.0224
17 C9 -3.9200 0.1898 -1.2079 C.3 1 UNK -0.0482
18 C10 -3.9192 0.1906 1.2081 C.3 1 UNK -0.0482
19 C11 -4.7395 1.3185 -1.2080 C.3 1 UNK -0.0258
20 C12 -4.7388 1.3194 1.2080 C.3 1 UNK -0.0258
21 C13 -5.1489 1.8832 0.0000 C.3 1 UNK 0.1234
22 C14 5.4012 0.7276 0.0001 C.2 1 UNK 0.4096
23 C15 7.6144 1.5980 0.0018 C.3 1 UNK 0.0833
24 H 1.4865 1.8191 -0.0019 H 1 UNK 0.3128
25 H1 3.6877 -1.6186 -0.0010 H 1 UNK 0.3128
26 H2 3.8942 2.0936 0.0006 H 1 UNK 0.1652
27 H3 -1.1539 0.6701 -0.0004 H 1 UNK 0.0668
28 H4 1.5177 -3.4473 0.0006 H 1 UNK 0.0661
29 H5 -0.9166 -3.5456 0.0012 H 1 UNK 0.0626
30 H6 -3.6106 -0.2370 -2.0951 H 1 UNK 0.0625
31 H7 -3.6092 -0.2356 2.0954 H 1 UNK 0.0625
32 H8 -5.0429 1.7358 -2.1018 H 1 UNK 0.0646
33 H9 -5.0417 1.7373 2.1017 H 1 UNK 0.0646
34 H10 8.1358 2.5324 0.0030 H 1 UNK 0.0661
35 H11 7.8813 1.0417 -0.8724 H 1 UNK 0.0661
36 H12 7.8808 1.0398 0.8749 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 21 1
2 2 15 2
3 3 22 1
4 3 23 1
5 4 22 2
6 5 8 1
7 5 14 1
8 6 9 1
9 6 14 1
10 7 14 1
11 7 22 am
12 8 9 1
13 8 11 1
14 9 12 1
15 10 11 1
16 10 13 1
17 10 15 1
18 12 13 1
19 15 16 1
20 16 17 1
21 16 18 1
22 17 19 1
23 18 20 1
24 19 21 1
25 20 21 1
26 5 24 1
27 6 25 1
28 7 26 1
29 11 27 1
30 12 28 1
31 13 29 1
32 17 30 1
33 18 31 1
34 19 32 1
35 20 33 1
36 23 34 1
37 23 35 1
38 23 36 1
@<TRIPOS>MOLECULE
FDBD01603
46 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 6.6609 -1.9966 -0.3864 F 1 UNK -0.1658
2 F1 6.4928 0.1641 -0.3049 F 1 UNK -0.1658
3 F2 6.0789 -1.0234 1.4691 F 1 UNK -0.1658
4 O -4.1333 -0.2122 0.0333 O.3 1 UNK -0.4584
5 O1 -6.9064 -0.5725 0.4496 O.3 1 UNK -0.3861
6 O2 -8.0413 -3.0226 -0.1804 O.3 1 UNK -0.3923
7 O3 -2.1669 -0.6863 1.1322 O.2 1 UNK -0.2449
8 N -0.0937 0.6361 -0.1215 N.pl3 1 UNK -0.3133
9 N1 3.9569 0.8953 0.9465 N.ar 1 UNK -0.2543
10 C 2.1941 -0.2645 -0.2173 C.ar 1 UNK 0.0221
11 C1 1.2773 0.6995 0.2233 C.ar 1 UNK 0.0421
12 C2 3.5425 -0.1261 0.1733 C.ar 1 UNK 0.0844
13 C3 4.4528 -1.0840 -0.2646 C.ar 1 UNK 0.0807
14 C4 -1.0718 1.6273 -0.3100 C.ar 1 UNK 0.0454
15 C5 1.7965 -1.3433 -1.0252 C.ar 1 UNK -0.0508
16 C6 -2.4209 1.3730 -0.0425 C.ar 1 UNK 0.0801
17 C7 1.7013 1.7531 1.0202 C.ar 1 UNK -0.0218
18 C8 4.0578 -2.1566 -1.0679 C.ar 1 UNK -0.0480
19 C9 2.7281 -2.2868 -1.4489 C.ar 1 UNK -0.0605
20 C10 -6.0973 -1.6199 -0.0905 C.3 1 UNK 0.1122
21 C11 -4.6789 -1.4694 0.4472 C.3 1 UNK 0.1208
22 C12 5.8969 -0.9866 0.1192 C.3 1 UNK 0.4194
23 C13 -0.6884 2.8903 -0.7724 C.ar 1 UNK -0.0397
24 C14 3.0404 1.8045 1.3505 C.ar 1 UNK 0.0300
25 C15 -3.3762 2.3710 -0.2354 C.ar 1 UNK -0.0460
26 C16 -2.8591 0.0694 0.4406 C.2 1 UNK 0.3411
27 C17 -1.6436 3.8884 -0.9652 C.ar 1 UNK -0.0600
28 C18 -6.7121 -2.9501 0.3246 C.3 1 UNK 0.0733
29 C19 -2.9875 3.6287 -0.6967 C.ar 1 UNK -0.0609
30 H -6.5335 0.2868 0.1977 H 1 UNK 0.2100
31 H1 -8.4404 -3.8675 0.0798 H 1 UNK 0.2095
32 H2 -0.4270 -0.2805 -0.2553 H 1 UNK 0.1522
33 H3 0.8079 -1.4366 -1.3061 H 1 UNK 0.0625
34 H4 1.0399 2.4717 1.3536 H 1 UNK 0.0651
35 H5 4.7539 -2.8524 -1.3784 H 1 UNK 0.0624
36 H6 2.4330 -3.0779 -2.0422 H 1 UNK 0.0618
37 H7 -6.0556 -1.5753 -1.1588 H 1 UNK 0.0650
38 H8 -4.6979 -1.5136 1.5161 H 1 UNK 0.0724
39 H9 -4.0703 -2.2616 0.0639 H 1 UNK 0.0724
40 H10 0.3053 3.0847 -0.9718 H 1 UNK 0.0636
41 H11 3.3627 2.5856 1.9429 H 1 UNK 0.0830
42 H12 -4.3705 2.1788 -0.0368 H 1 UNK 0.0626
43 H13 -1.3560 4.8189 -1.3065 H 1 UNK 0.0618
44 H14 -6.1315 -3.7546 -0.0762 H 1 UNK 0.0584
45 H15 -6.7257 -3.0253 1.3919 H 1 UNK 0.0584
46 H16 -3.6942 4.3671 -0.8393 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 22 1
2 2 22 1
3 3 22 1
4 4 21 1
5 4 26 1
6 5 20 1
7 6 28 1
8 7 26 2
9 8 11 1
10 8 14 1
11 9 12 ar
12 9 24 ar
13 10 11 ar
14 10 12 ar
15 10 15 ar
16 11 17 ar
17 12 13 ar
18 13 18 ar
19 13 22 1
20 14 16 ar
21 14 23 ar
22 15 19 ar
23 16 25 ar
24 16 26 1
25 17 24 ar
26 18 19 ar
27 20 21 1
28 20 28 1
29 23 27 ar
30 25 29 ar
31 27 29 ar
32 5 30 1
33 6 31 1
34 8 32 1
35 15 33 1
36 17 34 1
37 18 35 1
38 19 36 1
39 20 37 1
40 21 38 1
41 21 39 1
42 23 40 1
43 24 41 1
44 25 42 1
45 27 43 1
46 28 44 1
47 28 45 1
48 29 46 1
@<TRIPOS>MOLECULE
FDBD01604
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.3256 -0.9004 -0.0396 O.3 1 UNK -0.4418
2 O1 -5.1750 -2.0803 -0.7000 O.2 1 UNK -0.2265
3 N -0.1615 0.7724 -0.1552 N.4 1 UNK 0.2357
4 N1 -5.3184 0.1127 0.0607 N.am 1 UNK -0.2773
5 C -3.0543 0.4893 0.2650 C.3 1 UNK 0.1401
6 C1 -2.0571 0.5619 1.4244 C.3 1 UNK 0.0292
7 C2 -2.4612 1.1574 -0.9846 C.3 1 UNK 0.0292
8 C3 -0.6717 0.0491 1.0169 C.3 1 UNK -0.0281
9 C4 -1.0624 0.6200 -1.3052 C.3 1 UNK -0.0281
10 C5 -4.4172 1.0586 0.6341 C.3 1 UNK 0.0551
11 C6 1.1843 0.3108 -0.4951 C.3 1 UNK -0.0278
12 C7 -4.6683 -1.0525 -0.2739 C.2 1 UNK 0.4010
13 C8 2.1622 0.5840 0.6483 C.3 1 UNK 0.0127
14 C9 3.5587 0.1329 0.3017 C.ar 1 UNK -0.0423
15 C10 3.9521 -1.1611 0.6081 C.ar 1 UNK -0.0584
16 C11 4.4266 1.0193 -0.3181 C.ar 1 UNK -0.0584
17 C12 5.2438 -1.5786 0.2874 C.ar 1 UNK -0.0615
18 C13 5.7183 0.6017 -0.6390 C.ar 1 UNK -0.0615
19 C14 6.1268 -0.6973 -0.3361 C.ar 1 UNK -0.0617
20 H -0.1172 1.7637 0.0811 H 1 UNK 0.2033
21 H1 -6.2799 0.2730 -0.0774 H 1 UNK 0.1521
22 H2 -2.4230 -0.0348 2.2337 H 1 UNK 0.0356
23 H3 -1.9598 1.5869 1.7155 H 1 UNK 0.0356
24 H4 -2.3972 2.2122 -0.8165 H 1 UNK 0.0356
25 H5 -3.1004 0.9393 -1.8145 H 1 UNK 0.0356
26 H6 0.0055 0.1864 1.8338 H 1 UNK 0.0816
27 H7 -0.7544 -0.9877 0.7658 H 1 UNK 0.0816
28 H8 -1.1357 -0.4174 -1.5567 H 1 UNK 0.0816
29 H9 -0.6634 1.1785 -2.1261 H 1 UNK 0.0816
30 H10 -4.5382 1.1121 1.6959 H 1 UNK 0.0502
31 H11 -4.5695 2.0574 0.2819 H 1 UNK 0.0502
32 H12 1.5192 0.8241 -1.3722 H 1 UNK 0.0818
33 H13 1.1491 -0.7444 -0.6689 H 1 UNK 0.0818
34 H14 1.8333 0.0579 1.5201 H 1 UNK 0.0365
35 H15 2.1848 1.6390 0.8255 H 1 UNK 0.0365
36 H16 3.2949 -1.8095 1.0693 H 1 UNK 0.0620
37 H17 4.1196 1.9793 -0.5399 H 1 UNK 0.0620
38 H18 5.5461 -2.5396 0.5115 H 1 UNK 0.0618
39 H19 6.3717 1.2537 -1.1005 H 1 UNK 0.0618
40 H20 7.0825 -1.0062 -0.5734 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 5 1
2 1 12 1
3 2 12 2
4 3 8 1
5 3 9 1
6 3 11 1
7 4 10 1
8 4 12 am
9 5 6 1
10 5 7 1
11 5 10 1
12 6 8 1
13 7 9 1
14 11 13 1
15 13 14 1
16 14 15 ar
17 14 16 ar
18 15 17 ar
19 16 18 ar
20 17 19 ar
21 18 19 ar
22 3 20 1
23 4 21 1
24 6 22 1
25 6 23 1
26 7 24 1
27 7 25 1
28 8 26 1
29 8 27 1
30 9 28 1
31 9 29 1
32 10 30 1
33 10 31 1
34 11 32 1
35 11 33 1
36 13 34 1
37 13 35 1
38 15 36 1
39 16 37 1
40 17 38 1
41 18 39 1
42 19 40 1
@<TRIPOS>MOLECULE
FDBD01605
32 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.6782 2.1539 -0.0068 O.2 1 UNK -0.2920
2 O1 6.9721 -0.5121 0.0146 O.co2 1 UNK -0.5498
3 O2 5.3067 -2.0593 -0.0083 O.co2 1 UNK -0.5498
4 C 0.8345 0.6940 0.0013 C.ar 1 UNK 0.0174
5 C1 -1.8643 0.1590 0.0011 C.ar 1 UNK -0.0178
6 C2 3.2751 -0.1805 0.0135 C.3 1 UNK 0.0155
7 C3 2.2986 0.9851 0.0013 C.2 1 UNK 0.1635
8 C4 -3.2838 -0.1216 0.0005 C.ar 1 UNK -0.0179
9 C5 0.4228 -0.6190 0.0125 C.ar 1 UNK -0.0507
10 C6 -0.0468 1.7509 -0.0098 C.ar 1 UNK -0.0507
11 C7 -0.9454 -0.8902 0.0123 C.ar 1 UNK -0.0534
12 C8 -1.4151 1.4796 -0.0099 C.ar 1 UNK -0.0534
13 C9 4.7266 0.2846 -0.0128 C.3 1 UNK -0.0062
14 C10 -3.9651 -0.2680 -1.2079 C.ar 1 UNK -0.0540
15 C11 -3.9708 -0.2465 1.2080 C.ar 1 UNK -0.0540
16 C12 -5.3334 -0.5388 -1.2088 C.ar 1 UNK -0.0612
17 C13 -5.3392 -0.5174 1.2071 C.ar 1 UNK -0.0612
18 C14 5.6698 -0.8902 -0.0063 C.2 1 UNK 0.0422
19 C15 -6.0204 -0.6636 -0.0014 C.ar 1 UNK -0.0617
20 H 3.0933 -0.7914 -0.8459 H 1 UNK 0.0349
21 H1 3.1218 -0.7282 0.9198 H 1 UNK 0.0349
22 H2 1.1120 -1.3871 0.0209 H 1 UNK 0.0625
23 H3 0.2974 2.7238 -0.0179 H 1 UNK 0.0625
24 H4 -1.2778 -1.8672 0.0204 H 1 UNK 0.0624
25 H5 -2.0951 2.2559 -0.0181 H 1 UNK 0.0624
26 H6 4.9158 0.8901 0.8489 H 1 UNK 0.0329
27 H7 4.8884 0.8469 -0.9086 H 1 UNK 0.0329
28 H8 -3.4567 -0.1759 -2.1013 H 1 UNK 0.0624
29 H9 -3.4667 -0.1385 2.1020 H 1 UNK 0.0624
30 H10 -5.8374 -0.6468 -2.1028 H 1 UNK 0.0618
31 H11 -5.8476 -0.6096 2.1005 H 1 UNK 0.0618
32 H12 -7.0327 -0.8641 -0.0021 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 7 2
2 2 18 ar
3 3 18 ar
4 4 7 1
5 4 9 ar
6 4 10 ar
7 5 8 1
8 5 11 ar
9 5 12 ar
10 6 7 1
11 6 13 1
12 8 14 ar
13 8 15 ar
14 9 11 ar
15 10 12 ar
16 13 18 1
17 14 16 ar
18 15 17 ar
19 16 19 ar
20 17 19 ar
21 6 20 1
22 6 21 1
23 9 22 1
24 10 23 1
25 11 24 1
26 12 25 1
27 13 26 1
28 13 27 1
29 14 28 1
30 15 29 1
31 16 30 1
32 17 31 1
33 19 32 1
@<TRIPOS>MOLECULE
FDBD01606
40 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.6340 0.5373 -1.6208 S.3 1 UNK -0.0473
2 O 0.7501 -2.3962 0.8928 O.2 1 UNK -0.2680
3 O1 -3.8567 0.3072 -0.4808 O.3 1 UNK -0.4618
4 O2 -3.1071 1.6457 1.2471 O.2 1 UNK -0.2455
5 N 2.6994 -0.5764 -0.2363 N.4 1 UNK 0.2518
6 N1 -0.6805 -0.6515 0.2583 N.am 1 UNK -0.2633
7 C 2.5021 0.4580 0.7889 C.3 1 UNK -0.0303
8 C1 3.6853 -0.1494 -1.2390 C.3 1 UNK -0.0303
9 C2 3.8143 0.7828 1.5047 C.3 1 UNK -0.0123
10 C3 5.0360 0.1557 -0.5896 C.3 1 UNK -0.0123
11 C4 4.8976 1.1967 0.5155 C.3 1 UNK -0.0434
12 C5 1.4280 -0.9093 -0.8784 C.3 1 UNK 0.1100
13 C6 0.4849 -1.4220 0.1928 C.2 1 UNK 0.2792
14 C7 -0.7704 0.4097 -0.6203 C.2 1 UNK 0.0823
15 C8 -1.7340 -0.9641 1.2118 C.3 1 UNK 0.0090
16 C9 -1.7928 1.2670 -0.7252 C.2 1 UNK 0.0506
17 C10 -2.9705 1.1213 0.1532 C.2 1 UNK 0.3342
18 C11 -5.0734 0.0513 0.2286 C.3 1 UNK 0.0900
19 C12 -5.9464 -0.8637 -0.6034 C.3 1 UNK -0.0306
20 H 3.0614 -1.4111 0.2249 H 1 UNK 0.2050
21 H1 1.7903 0.1071 1.5066 H 1 UNK 0.0815
22 H2 2.1475 1.3469 0.3103 H 1 UNK 0.0815
23 H3 3.3263 0.7316 -1.7287 H 1 UNK 0.0815
24 H4 3.8190 -0.9438 -1.9432 H 1 UNK 0.0815
25 H5 4.1433 -0.0837 2.0394 H 1 UNK 0.0317
26 H6 3.6401 1.5982 2.1752 H 1 UNK 0.0317
27 H7 5.7057 0.5276 -1.3367 H 1 UNK 0.0317
28 H8 5.4141 -0.7471 -0.1573 H 1 UNK 0.0317
29 H9 5.8301 1.2882 1.0321 H 1 UNK 0.0269
30 H10 4.6262 2.1340 0.0766 H 1 UNK 0.0269
31 H11 1.6278 -1.6282 -1.6454 H 1 UNK 0.1079
32 H12 -1.4519 -1.8213 1.7867 H 1 UNK 0.0433
33 H13 -2.6420 -1.1711 0.6849 H 1 UNK 0.0433
34 H14 -1.8829 -0.1298 1.8650 H 1 UNK 0.0433
35 H15 -1.7580 2.0295 -1.4197 H 1 UNK 0.0713
36 H16 -5.5864 0.9736 0.4052 H 1 UNK 0.0695
37 H17 -4.8536 -0.4137 1.1669 H 1 UNK 0.0695
38 H18 -6.1635 -0.3947 -1.5403 H 1 UNK 0.0262
39 H19 -6.8601 -1.0570 -0.0811 H 1 UNK 0.0262
40 H20 -5.4327 -1.7862 -0.7769 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 12 1
2 1 14 1
3 2 13 2
4 3 17 1
5 3 18 1
6 4 17 2
7 5 7 1
8 5 8 1
9 5 12 1
10 6 13 am
11 6 14 1
12 6 15 1
13 7 9 1
14 8 10 1
15 9 11 1
16 10 11 1
17 12 13 1
18 14 16 2
19 16 17 1
20 18 19 1
21 5 20 1
22 7 21 1
23 7 22 1
24 8 23 1
25 8 24 1
26 9 25 1
27 9 26 1
28 10 27 1
29 10 28 1
30 11 29 1
31 11 30 1
32 12 31 1
33 15 32 1
34 15 33 1
35 15 34 1
36 16 35 1
37 18 36 1
38 18 37 1
39 19 38 1
40 19 39 1
41 19 40 1
@<TRIPOS>MOLECULE
FDBD01607
43 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -6.9371 -2.1014 0.3250 Cl 1 UNK -0.0835
2 O -2.1321 1.2053 0.9981 O.3 1 UNK -0.4750
3 O1 -0.2717 -0.0088 -0.7620 O.3 1 UNK -0.4585
4 O2 -1.7749 0.7518 -2.3321 O.2 1 UNK -0.2463
5 O3 2.3625 -0.9651 -0.6910 O.3 1 UNK -0.4577
6 O4 3.5325 -2.7447 0.1828 O.2 1 UNK -0.2449
7 N 5.2206 1.7130 0.1175 N.ar 1 UNK -0.2624
8 C -1.6314 1.8501 -0.1652 C.3 1 UNK 0.2005
9 C1 -2.7118 2.7936 -0.6910 C.3 1 UNK -0.0145
10 C2 -0.3761 2.6231 0.2266 C.3 1 UNK -0.0145
11 C3 -1.2641 0.8097 -1.2198 C.2 1 UNK 0.3510
12 C4 -3.2537 0.4329 0.8424 C.ar 1 UNK 0.1222
13 C5 0.1845 -1.0040 -1.6839 C.3 1 UNK 0.1266
14 C6 1.2785 -1.8230 -1.0265 C.3 1 UNK 0.1268
15 C7 -3.1225 -0.9154 0.5306 C.ar 1 UNK -0.0185
16 C8 -4.5105 1.0067 0.9962 C.ar 1 UNK -0.0185
17 C9 -4.2642 -1.7007 0.3702 C.ar 1 UNK -0.0399
18 C10 -5.6520 0.2213 0.8358 C.ar 1 UNK -0.0399
19 C11 -5.5289 -1.1324 0.5229 C.ar 1 UNK 0.0412
20 C12 3.4296 -1.5585 -0.0888 C.2 1 UNK 0.3408
21 C13 4.4870 -0.5599 0.2095 C.ar 1 UNK 0.0770
22 C14 5.6515 -0.9577 0.8210 C.ar 1 UNK -0.0449
23 C15 4.2989 0.7543 -0.1257 C.ar 1 UNK 0.0415
24 C16 6.6237 -0.0001 1.0877 C.ar 1 UNK -0.0428
25 C17 6.3619 1.3098 0.7195 C.ar 1 UNK 0.0276
26 H -2.9541 3.5136 0.0625 H 1 UNK 0.0273
27 H1 -3.5866 2.2303 -0.9405 H 1 UNK 0.0273
28 H2 -2.3514 3.2977 -1.5633 H 1 UNK 0.0273
29 H3 -0.6245 3.3553 0.9662 H 1 UNK 0.0273
30 H4 0.0266 3.1105 -0.6366 H 1 UNK 0.0273
31 H5 0.3501 1.9457 0.6250 H 1 UNK 0.0273
32 H6 0.5703 -0.5295 -2.5619 H 1 UNK 0.0732
33 H7 -0.6293 -1.6424 -1.9580 H 1 UNK 0.0732
34 H8 0.8975 -2.2833 -0.1389 H 1 UNK 0.0732
35 H9 1.6148 -2.5832 -1.7003 H 1 UNK 0.0732
36 H10 -2.1855 -1.3331 0.4184 H 1 UNK 0.0654
37 H11 -4.5985 2.0085 1.2278 H 1 UNK 0.0654
38 H12 -4.1732 -2.7022 0.1385 H 1 UNK 0.0633
39 H13 -6.5877 0.6418 0.9486 H 1 UNK 0.0633
40 H14 5.8013 -1.9462 1.0769 H 1 UNK 0.0627
41 H15 3.4148 1.0249 -0.5841 H 1 UNK 0.0838
42 H16 7.5123 -0.2569 1.5455 H 1 UNK 0.0633
43 H17 7.0826 2.0215 0.9170 H 1 UNK 0.0829
@<TRIPOS>BOND
1 1 19 1
2 2 8 1
3 2 12 1
4 3 11 1
5 3 13 1
6 4 11 2
7 5 14 1
8 5 20 1
9 6 20 2
10 7 23 ar
11 7 25 ar
12 8 9 1
13 8 10 1
14 8 11 1
15 12 15 ar
16 12 16 ar
17 13 14 1
18 15 17 ar
19 16 18 ar
20 17 19 ar
21 18 19 ar
22 20 21 1
23 21 22 ar
24 21 23 ar
25 22 24 ar
26 24 25 ar
27 9 26 1
28 9 27 1
29 9 28 1
30 10 29 1
31 10 30 1
32 10 31 1
33 13 32 1
34 13 33 1
35 14 34 1
36 14 35 1
37 15 36 1
38 16 37 1
39 17 38 1
40 18 39 1
41 22 40 1
42 23 41 1
43 24 42 1
44 25 43 1
@<TRIPOS>MOLECULE
FDBD01608
44 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 5.2691 -1.3081 0.2169 F 1 UNK -0.1659
2 F1 4.2835 0.1036 1.5358 F 1 UNK -0.1659
3 F2 4.1069 -2.0319 1.9063 F 1 UNK -0.1659
4 O -2.3921 1.6123 0.2336 O.3 1 UNK -0.4588
5 O1 -0.1167 3.1416 -0.3527 O.3 1 UNK -0.3742
6 O2 -3.6515 1.0371 2.0727 O.2 1 UNK -0.2449
7 O3 2.6658 3.1582 -0.0597 O.3 1 UNK -0.3927
8 N -0.7833 -0.8260 0.4181 N.pl3 1 UNK -0.3138
9 C -2.0672 -1.3193 0.0949 C.ar 1 UNK 0.0454
10 C1 0.4843 -1.0219 -0.1596 C.ar 1 UNK 0.0319
11 C2 -3.2118 -0.5697 0.3670 C.ar 1 UNK 0.0801
12 C3 1.6296 -0.9643 0.6347 C.ar 1 UNK -0.0289
13 C4 2.8863 -1.1596 0.0617 C.ar 1 UNK 0.0566
14 C5 -2.1812 -2.5737 -0.5045 C.ar 1 UNK -0.0397
15 C6 0.5960 -1.2747 -1.5268 C.ar 1 UNK -0.0405
16 C7 -4.4702 -1.0747 0.0395 C.ar 1 UNK -0.0460
17 C8 -3.1268 0.7441 0.9922 C.2 1 UNK 0.3411
18 C9 2.9978 -1.4122 -1.3056 C.ar 1 UNK -0.0500
19 C10 -2.2347 2.9402 0.7449 C.3 1 UNK 0.1160
20 C11 1.8528 -1.4698 -2.0998 C.ar 1 UNK -0.0595
21 C12 -1.3970 3.7485 -0.2271 C.3 1 UNK 0.0819
22 C13 -3.4396 -3.0786 -0.8319 C.ar 1 UNK -0.0600
23 C14 -4.5840 -2.3291 -0.5599 C.ar 1 UNK -0.0609
24 C15 4.1110 -1.0984 0.9104 C.3 1 UNK 0.4175
25 C16 0.7136 3.8595 -1.2547 C.3 1 UNK 0.0709
26 C17 2.0596 3.1668 -1.3464 C.3 1 UNK 0.0676
27 H 3.5277 2.7162 -0.1113 H 1 UNK 0.2095
28 H1 -0.7740 -0.2284 1.2004 H 1 UNK 0.1522
29 H2 1.5471 -0.7772 1.6462 H 1 UNK 0.0642
30 H3 -1.3344 -3.1282 -0.7057 H 1 UNK 0.0636
31 H4 -0.2512 -1.3174 -2.1145 H 1 UNK 0.0636
32 H5 -5.3170 -0.5202 0.2407 H 1 UNK 0.0626
33 H6 3.9276 -1.5565 -1.7295 H 1 UNK 0.0623
34 H7 -1.7448 2.9027 1.6954 H 1 UNK 0.0721
35 H8 -3.1946 3.3982 0.8619 H 1 UNK 0.0721
36 H9 1.9353 -1.6568 -3.1114 H 1 UNK 0.0618
37 H10 -1.8783 3.7711 -1.1825 H 1 UNK 0.0594
38 H11 -1.2881 4.7492 0.1357 H 1 UNK 0.0594
39 H12 -3.5239 -4.0066 -1.2754 H 1 UNK 0.0618
40 H13 -5.5150 -2.7026 -0.8021 H 1 UNK 0.0618
41 H14 0.8486 4.8596 -0.8992 H 1 UNK 0.0583
42 H15 0.2559 3.8887 -2.2214 H 1 UNK 0.0583
43 H16 1.9229 2.1611 -1.6851 H 1 UNK 0.0580
44 H17 2.6877 3.6885 -2.0379 H 1 UNK 0.0580
@<TRIPOS>BOND
1 1 24 1
2 2 24 1
3 3 24 1
4 4 17 1
5 4 19 1
6 5 21 1
7 5 25 1
8 6 17 2
9 7 26 1
10 8 9 1
11 8 10 1
12 9 11 ar
13 9 14 ar
14 10 12 ar
15 10 15 ar
16 11 16 ar
17 11 17 1
18 12 13 ar
19 13 18 ar
20 13 24 1
21 14 22 ar
22 15 20 ar
23 16 23 ar
24 18 20 ar
25 19 21 1
26 22 23 ar
27 25 26 1
28 7 27 1
29 8 28 1
30 12 29 1
31 14 30 1
32 15 31 1
33 16 32 1
34 18 33 1
35 19 34 1
36 19 35 1
37 20 36 1
38 21 37 1
39 21 38 1
40 22 39 1
41 23 40 1
42 25 41 1
43 25 42 1
44 26 43 1
45 26 44 1
@<TRIPOS>MOLECULE
FDBD01609
49 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.0749 0.4590 -2.0126 O.2 1 UNK -0.2693
2 N -2.0746 -0.4818 0.3443 N.4 1 UNK 0.2437
3 N1 0.6435 0.2567 0.2554 N.am 1 UNK -0.2804
4 C -1.6455 0.7349 -0.3467 C.3 1 UNK 0.0567
5 C1 -3.4177 -0.3089 0.8952 C.3 1 UNK -0.0314
6 C2 -1.7240 1.9244 0.6187 C.3 1 UNK -0.0038
7 C3 -2.0379 -1.6252 -0.5661 C.3 1 UNK -0.0341
8 C4 -0.2175 0.4594 -0.8199 C.2 1 UNK 0.2655
9 C5 -4.4238 -0.0676 -0.2273 C.3 1 UNK -0.0153
10 C6 -1.2208 3.2151 -0.0161 C.3 1 UNK -0.0597
11 C7 -2.4205 -2.9095 0.1403 C.3 1 UNK -0.0244
12 C8 2.0303 -0.0220 0.2095 C.ar 1 UNK 0.0394
13 C9 -5.8274 0.1371 0.3216 C.3 1 UNK -0.0605
14 C10 2.4590 -1.3398 0.1555 C.ar 1 UNK -0.0290
15 C11 2.9368 1.0275 0.2200 C.ar 1 UNK -0.0290
16 C12 3.8259 -1.6146 0.1110 C.ar 1 UNK -0.0571
17 C13 4.3036 0.7529 0.1753 C.ar 1 UNK -0.0571
18 C14 1.4957 -2.4823 0.1435 C.3 1 UNK -0.0379
19 C15 2.4918 2.4531 0.2776 C.3 1 UNK -0.0379
20 C16 4.7482 -0.5683 0.1208 C.ar 1 UNK -0.0611
21 H -1.4305 -0.6615 1.1145 H 1 UNK 0.2041
22 H1 0.2407 0.3139 1.1519 H 1 UNK 0.1550
23 H2 -2.2667 0.9837 -1.1816 H 1 UNK 0.0950
24 H3 -3.4216 0.5302 1.5591 H 1 UNK 0.0814
25 H4 -3.6935 -1.1967 1.4249 H 1 UNK 0.0814
26 H5 -1.1274 1.7088 1.4804 H 1 UNK 0.0322
27 H6 -2.7513 2.0666 0.8820 H 1 UNK 0.0322
28 H7 -1.0474 -1.7258 -0.9583 H 1 UNK 0.0812
29 H8 -2.7428 -1.4514 -1.3521 H 1 UNK 0.0812
30 H9 -4.4256 -0.9144 -0.8814 H 1 UNK 0.0314
31 H10 -4.1353 0.8179 -0.7542 H 1 UNK 0.0314
32 H11 -0.1928 3.1007 -0.2899 H 1 UNK 0.0232
33 H12 -1.3160 4.0180 0.6847 H 1 UNK 0.0232
34 H13 -1.8003 3.4329 -0.8889 H 1 UNK 0.0232
35 H14 -1.7264 -3.1017 0.9316 H 1 UNK 0.0281
36 H15 -2.3993 -3.7203 -0.5575 H 1 UNK 0.0281
37 H16 -3.4060 -2.8136 0.5458 H 1 UNK 0.0281
38 H17 -6.1340 -0.7396 0.8528 H 1 UNK 0.0232
39 H18 -6.5038 0.3187 -0.4874 H 1 UNK 0.0232
40 H19 -5.8319 0.9762 0.9855 H 1 UNK 0.0232
41 H20 4.1547 -2.5920 0.0708 H 1 UNK 0.0621
42 H21 4.9860 1.5271 0.1825 H 1 UNK 0.0621
43 H22 0.4950 -2.1055 0.1818 H 1 UNK 0.0278
44 H23 1.6739 -3.1080 0.9930 H 1 UNK 0.0278
45 H24 1.6285 -3.0514 -0.7528 H 1 UNK 0.0278
46 H25 1.4229 2.4922 0.3069 H 1 UNK 0.0278
47 H26 2.8440 2.9720 -0.5893 H 1 UNK 0.0278
48 H27 2.8898 2.9158 1.1565 H 1 UNK 0.0278
49 H28 5.7595 -0.7715 0.0877 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 8 2
2 2 4 1
3 2 5 1
4 2 7 1
5 3 8 am
6 3 12 1
7 4 6 1
8 4 8 1
9 5 9 1
10 6 10 1
11 7 11 1
12 9 13 1
13 12 14 ar
14 12 15 ar
15 14 16 ar
16 14 18 1
17 15 17 ar
18 15 19 1
19 16 20 ar
20 17 20 ar
21 2 21 1
22 3 22 1
23 4 23 1
24 5 24 1
25 5 25 1
26 6 26 1
27 6 27 1
28 7 28 1
29 7 29 1
30 9 30 1
31 9 31 1
32 10 32 1
33 10 33 1
34 10 34 1
35 11 35 1
36 11 36 1
37 11 37 1
38 13 38 1
39 13 39 1
40 13 40 1
41 16 41 1
42 17 42 1
43 18 43 1
44 18 44 1
45 18 45 1
46 19 46 1
47 19 47 1
48 19 48 1
49 20 49 1
@<TRIPOS>MOLECULE
FDBD01610
62 64 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -1.7619 0.2459 -1.6145 C.3 1 UNK -0.0415
2 H -2.7485 0.6504 -1.5259 H 1 UNK 0.0252
3 H1 -1.3854 0.4362 -2.5978 H 1 UNK 0.0252
4 H2 -1.7924 -0.8097 -1.4423 H 1 UNK 0.0252
5 C1 -0.8402 0.9090 -0.5749 C.3 1 UNK 0.0459
6 H3 -1.2222 0.7192 0.4064 H 1 UNK 0.0557
7 H4 0.1455 0.5025 -0.6642 H 1 UNK 0.0557
8 O -0.7927 2.3224 -0.7969 O.3 1 UNK -0.3669
9 C2 0.1121 2.9441 0.1261 C.3 1 UNK 0.1232
10 H5 -0.1361 2.5835 1.1025 H 1 UNK 0.0700
11 C3 -0.0346 4.4644 0.0939 C.ar 1 UNK -0.0138
12 C4 0.8057 5.2570 0.8810 C.ar 1 UNK -0.0559
13 H6 1.5160 4.8124 1.4834 H 1 UNK 0.0621
14 C5 0.6876 6.6489 0.8553 C.ar 1 UNK -0.0614
15 H7 1.3144 7.2310 1.4326 H 1 UNK 0.0618
16 C6 -0.2796 7.2523 0.0475 C.ar 1 UNK -0.0617
17 H8 -0.3688 8.2803 0.0290 H 1 UNK 0.0618
18 C7 -1.1259 6.4628 -0.7352 C.ar 1 UNK -0.0614
19 H9 -1.8433 6.9073 -1.3291 H 1 UNK 0.0618
20 C8 -1.0008 5.0713 -0.7137 C.ar 1 UNK -0.0559
21 H10 -1.6237 4.4898 -1.2959 H 1 UNK 0.0621
22 C9 1.5764 2.5741 -0.1939 C.3 1 UNK -0.0003
23 H11 1.7522 2.7408 -1.2361 H 1 UNK 0.0844
24 H12 2.2290 3.1831 0.3961 H 1 UNK 0.0844
25 N 1.8352 1.1587 0.1069 N.4 1 UNK 0.2448
26 H13 1.1266 0.5988 -0.3673 H 1 UNK 0.2039
27 C10 1.7288 0.8948 1.5509 C.3 1 UNK 0.0096
28 H14 0.7606 1.1974 1.8913 H 1 UNK 0.0868
29 H15 2.4860 1.4464 2.0680 H 1 UNK 0.0868
30 C11 1.9139 -0.6120 1.8312 C.3 1 UNK 0.0095
31 H16 2.6968 -0.7213 2.5523 H 1 UNK 0.0868
32 H17 0.9919 -1.0112 2.1992 H 1 UNK 0.0868
33 N1 2.3038 -1.3536 0.6174 N.4 1 UNK 0.2432
34 H18 2.6044 -2.2753 0.9345 H 1 UNK 0.2038
35 C12 1.1740 -1.5486 -0.3066 C.3 1 UNK -0.0217
36 H19 1.5486 -1.9239 -1.2360 H 1 UNK 0.0821
37 H20 0.6784 -0.6126 -0.4589 H 1 UNK 0.0821
38 C13 0.1703 -2.5654 0.2725 C.3 1 UNK 0.0592
39 H21 0.7214 -3.2777 0.8502 H 1 UNK 0.0431
40 C14 -0.5549 -3.3135 -0.8133 C.2 1 UNK 0.1710
41 O1 -0.4363 -2.9755 -1.9805 O.2 1 UNK -0.2916
42 C15 -1.4292 -4.4956 -0.4630 C.ar 1 UNK 0.0179
43 C16 -1.5696 -4.8973 0.8686 C.ar 1 UNK -0.0513
44 H22 -1.0770 -4.3829 1.6155 H 1 UNK 0.0624
45 C17 -2.3744 -5.9927 1.1920 C.ar 1 UNK -0.0611
46 H23 -2.4768 -6.2853 2.1763 H 1 UNK 0.0618
47 C18 -3.0405 -6.6918 0.1821 C.ar 1 UNK -0.0617
48 H24 -3.6332 -7.5026 0.4196 H 1 UNK 0.0618
49 C19 -2.9034 -6.2921 -1.1497 C.ar 1 UNK -0.0611
50 H25 -3.3950 -6.8076 -1.8964 H 1 UNK 0.0618
51 C20 -2.1006 -5.1943 -1.4704 C.ar 1 UNK -0.0513
52 H26 -2.0031 -4.8984 -2.4542 H 1 UNK 0.0624
53 C21 -0.8489 -1.8351 1.1676 C.3 1 UNK -0.0504
54 H27 -1.4127 -1.1444 0.5760 H 1 UNK 0.0238
55 H28 -1.5114 -2.5495 1.6100 H 1 UNK 0.0238
56 H29 -0.3305 -1.3042 1.9385 H 1 UNK 0.0238
57 C22 3.4398 -0.7205 -0.0763 C.3 1 UNK 0.0095
58 H30 3.5925 -1.2344 -1.0023 H 1 UNK 0.0868
59 H31 4.3068 -0.7863 0.5473 H 1 UNK 0.0868
60 C23 3.1624 0.7659 -0.3919 C.3 1 UNK 0.0096
61 H32 3.9053 1.3668 0.0897 H 1 UNK 0.0868
62 H33 3.1987 0.9139 -1.4510 H 1 UNK 0.0868
@<TRIPOS>BOND
1 5 1 1
2 18 16 ar
3 14 16 ar
4 49 47 ar
5 45 47 ar
6 20 18 ar
7 12 14 ar
8 51 49 ar
9 43 45 ar
10 60 57 1
11 27 30 1
12 38 53 1
13 35 38 1
14 11 20 ar
15 11 12 ar
16 42 51 ar
17 42 43 ar
18 9 22 1
19 9 11 1
20 38 40 1
21 40 42 1
22 57 33 1
23 30 33 1
24 33 35 1
25 25 60 1
26 25 27 1
27 22 25 1
28 40 41 2
29 8 5 1
30 8 9 1
31 1 4 1
32 1 3 1
33 1 2 1
34 53 56 1
35 53 55 1
36 53 54 1
37 5 7 1
38 5 6 1
39 16 17 1
40 47 48 1
41 18 19 1
42 14 15 1
43 49 50 1
44 45 46 1
45 20 21 1
46 12 13 1
47 51 52 1
48 43 44 1
49 57 59 1
50 57 58 1
51 30 32 1
52 30 31 1
53 60 62 1
54 60 61 1
55 27 29 1
56 27 28 1
57 35 37 1
58 35 36 1
59 22 24 1
60 22 23 1
61 38 39 1
62 9 10 1
63 33 34 1
64 25 26 1
@<TRIPOS>MOLECULE
FDBD01611
32 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.1722 -2.0249 0.0010 O.3 1 UNK -0.4447
2 O1 -3.1458 -1.6768 -0.0006 O.3 1 UNK -0.4795
3 N 1.0432 0.3308 0.0006 N.4 1 UNK 0.0008
4 N1 1.8187 1.4325 0.0002 N.4 1 UNK -0.1561
5 N2 -0.8323 1.7069 0.0007 N.3 1 UNK -0.1703
6 N3 -1.0455 -0.6934 0.0000 N.3 1 UNK -0.1297
7 C 1.7578 -0.8356 0.0004 C.3 1 UNK 0.4050
8 C1 -0.3398 0.4536 0.0005 C.3 1 UNK 0.4440
9 C2 3.0590 0.9370 -0.0005 C.3 1 UNK 0.0812
10 C3 3.0819 -0.4706 -0.0007 C.3 1 UNK 0.0768
11 C4 -2.1790 1.7893 0.0003 C.3 1 UNK 0.0515
12 C5 4.2123 1.8524 -0.0009 C.3 1 UNK -0.0189
13 C6 -2.3857 -0.5374 -0.0003 C.3 1 UNK 0.2232
14 C7 -3.0145 0.6911 -0.0003 C.3 1 UNK 0.0214
15 C8 -2.7673 3.1604 0.0000 C.3 1 UNK -0.0219
16 C9 2.0095 -3.2004 0.0004 C.3 1 UNK 0.0846
17 C10 -2.4445 -2.9147 -0.0007 C.3 1 UNK 0.0804
18 H 1.5384 2.3763 0.0004 H 1 UNK 0.2369
19 H1 3.9079 -1.0892 -0.0015 H 1 UNK 0.0739
20 H2 3.8645 2.8643 -0.0006 H 1 UNK 0.0294
21 H3 4.8049 1.6792 -0.8748 H 1 UNK 0.0294
22 H4 4.8056 1.6789 0.8725 H 1 UNK 0.0294
23 H5 -4.0424 0.7825 -0.0007 H 1 UNK 0.0689
24 H6 -1.9809 3.8859 0.0005 H 1 UNK 0.0293
25 H7 -3.3720 3.2892 0.8733 H 1 UNK 0.0293
26 H8 -3.3709 3.2893 -0.8740 H 1 UNK 0.0293
27 H9 1.3947 -4.0762 0.0010 H 1 UNK 0.0662
28 H10 2.6280 -3.1982 0.8735 H 1 UNK 0.0662
29 H11 2.6265 -3.1983 -0.8738 H 1 UNK 0.0662
30 H12 -3.1464 -3.7223 -0.0009 H 1 UNK 0.0660
31 H13 -1.8300 -2.9765 0.8730 H 1 UNK 0.0660
32 H14 -1.8297 -2.9763 -0.8743 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 7 1
2 1 16 1
3 2 13 1
4 2 17 1
5 3 4 1
6 3 7 1
7 3 8 1
8 4 9 1
9 5 8 1
10 5 11 1
11 6 8 1
12 6 13 1
13 7 10 1
14 9 10 1
15 9 12 1
16 11 14 1
17 11 15 1
18 13 14 1
19 4 18 1
20 10 19 1
21 12 20 1
22 12 21 1
23 12 22 1
24 14 23 1
25 15 24 1
26 15 25 1
27 15 26 1
28 16 27 1
29 16 28 1
30 16 29 1
31 17 30 1
32 17 31 1
33 17 32 1
@<TRIPOS>MOLECULE
FDBD01612
45 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.7264 -3.1592 -0.3226 O.2 1 UNK -0.2916
2 N -2.7224 0.0124 -0.3535 N.4 1 UNK 0.2357
3 C -2.8281 0.5937 0.9921 C.3 1 UNK -0.0319
4 C1 -3.1445 0.9735 -1.3821 C.3 1 UNK -0.0319
5 C2 -4.2627 1.0301 1.2934 C.3 1 UNK -0.0123
6 C3 -4.5896 1.4222 -1.1585 C.3 1 UNK -0.0123
7 C4 -4.7802 2.0015 0.2386 C.3 1 UNK -0.0434
8 C5 -1.3557 -0.4424 -0.6084 C.3 1 UNK -0.0221
9 C6 -0.9338 -1.5521 0.3655 C.3 1 UNK 0.0592
10 C7 -1.8778 -2.7582 0.3076 C.3 1 UNK -0.0504
11 C8 0.4870 -2.0030 0.0237 C.2 1 UNK 0.1710
12 C9 1.6130 -1.0262 0.0945 C.ar 1 UNK 0.0179
13 C10 1.5351 0.0055 1.0018 C.ar 1 UNK -0.0510
14 C11 2.6864 -1.1950 -0.7504 C.ar 1 UNK -0.0510
15 C12 3.6898 0.7744 0.2252 C.ar 1 UNK -0.0476
16 C13 2.5877 0.9183 1.0681 C.ar 1 UNK -0.0579
17 C14 3.7391 -0.2823 -0.6842 C.ar 1 UNK -0.0579
18 C15 4.8150 1.7511 0.2956 C.3 1 UNK -0.0305
19 C16 4.6153 2.9355 -0.6463 C.3 1 UNK -0.0613
20 H -3.3485 -0.7916 -0.3986 H 1 UNK 0.2033
21 H1 -2.1832 1.4451 1.0564 H 1 UNK 0.0814
22 H2 -2.5424 -0.1499 1.7065 H 1 UNK 0.0814
23 H3 -3.0671 0.5118 -2.3442 H 1 UNK 0.0814
24 H4 -2.5096 1.8329 -1.3245 H 1 UNK 0.0814
25 H5 -4.2876 1.5088 2.2500 H 1 UNK 0.0317
26 H6 -4.8877 0.1616 1.2878 H 1 UNK 0.0317
27 H7 -5.2385 0.5798 -1.2780 H 1 UNK 0.0317
28 H8 -4.8213 2.1833 -1.8740 H 1 UNK 0.0317
29 H9 -4.2420 2.9232 0.3142 H 1 UNK 0.0269
30 H10 -5.8238 2.1696 0.4046 H 1 UNK 0.0269
31 H11 -0.6885 0.3869 -0.4988 H 1 UNK 0.0821
32 H12 -1.3165 -0.8385 -1.6016 H 1 UNK 0.0821
33 H13 -0.9763 -1.1542 1.3579 H 1 UNK 0.0431
34 H14 -1.8577 -3.1800 -0.6756 H 1 UNK 0.0238
35 H15 -2.8736 -2.4432 0.5403 H 1 UNK 0.0238
36 H16 -1.5611 -3.4934 1.0176 H 1 UNK 0.0238
37 H17 0.7147 0.1019 1.6205 H 1 UNK 0.0625
38 H18 2.7118 -1.9806 -1.4191 H 1 UNK 0.0625
39 H19 2.5511 1.7001 1.7407 H 1 UNK 0.0620
40 H20 4.5544 -0.3887 -1.3079 H 1 UNK 0.0620
41 H21 5.7224 1.2500 0.0304 H 1 UNK 0.0311
42 H22 4.8556 2.1314 1.2949 H 1 UNK 0.0311
43 H23 4.5707 2.5846 -1.6561 H 1 UNK 0.0233
44 H24 5.4337 3.6167 -0.5412 H 1 UNK 0.0233
45 H25 3.7014 3.4355 -0.4018 H 1 UNK 0.0233
@<TRIPOS>BOND
1 1 11 2
2 2 3 1
3 2 4 1
4 2 8 1
5 3 5 1
6 4 6 1
7 5 7 1
8 6 7 1
9 8 9 1
10 9 10 1
11 9 11 1
12 11 12 1
13 12 13 ar
14 12 14 ar
15 13 16 ar
16 14 17 ar
17 15 16 ar
18 15 17 ar
19 15 18 1
20 18 19 1
21 2 20 1
22 3 21 1
23 3 22 1
24 4 23 1
25 4 24 1
26 5 25 1
27 5 26 1
28 6 27 1
29 6 28 1
30 7 29 1
31 7 30 1
32 8 31 1
33 8 32 1
34 9 33 1
35 10 34 1
36 10 35 1
37 10 36 1
38 13 37 1
39 14 38 1
40 16 39 1
41 17 40 1
42 18 41 1
43 18 42 1
44 19 43 1
45 19 44 1
46 19 45 1
@<TRIPOS>MOLECULE
FDBD01613
93 94 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.8120 2.9209 -0.4105 O.2 1 UNK -0.2737
2 O1 -6.3077 2.1572 -2.2355 O.3 1 UNK -0.3860
3 O2 -1.2243 -0.4348 2.5808 O.2 1 UNK -0.2737
4 O3 -2.8063 3.1035 -0.9919 O.2 1 UNK -0.2756
5 O4 2.5394 0.2735 -1.6641 O.2 1 UNK -0.2688
6 O5 -4.7436 -3.9495 1.6495 O.3 1 UNK -0.3927
7 O6 -2.3276 -2.9767 -0.8216 O.2 1 UNK -0.2737
8 O7 0.3844 -1.3391 -0.2888 O.2 1 UNK -0.2733
9 O8 1.3793 -5.2978 -0.9838 O.3 1 UNK -0.3927
10 O9 7.3877 -2.5224 -0.5964 O.2 1 UNK -0.2527
11 N 5.0189 2.4714 -0.0359 N.pl3 1 UNK -0.2335
12 N1 2.9629 0.5844 0.6155 N.am 1 UNK -0.2962
13 N2 0.5129 1.9250 1.6637 N.am 1 UNK -0.3114
14 N3 5.8952 4.6336 -0.5511 N.2 1 UNK -0.1174
15 N4 -3.1496 1.9283 0.9790 N.am 1 UNK -0.3025
16 N5 -2.9255 -0.8219 1.0539 N.am 1 UNK -0.3005
17 N6 7.2786 2.8447 0.0295 N.pl3 1 UNK -0.2518
18 N7 -7.3306 2.7907 0.4103 N.4 1 UNK 0.2229
19 N8 -0.9517 -3.2887 1.0324 N.am 1 UNK -0.3005
20 N9 2.3780 -2.5386 -0.1151 N.am 1 UNK -0.2788
21 N10 -7.9697 -1.8776 -2.0226 N.4 1 UNK 0.2186
22 N11 5.1341 -3.0483 -0.3061 N.am 1 UNK -0.2743
23 N12 6.7465 -4.6887 -0.1907 N.am 1 UNK -0.3131
24 C 3.6263 2.8286 -0.2206 C.3 1 UNK 0.0988
25 C1 2.7498 2.0216 0.7269 C.3 1 UNK 0.1315
26 C2 3.4912 4.3303 0.0327 C.3 1 UNK 0.0154
27 C3 4.5186 5.0857 -0.8062 C.3 1 UNK 0.1074
28 C4 1.2649 2.3350 0.5708 C.2 1 UNK 0.2367
29 C5 -1.8307 1.3497 1.0591 C.3 1 UNK 0.1149
30 C6 -0.8899 2.2737 1.8291 C.3 1 UNK 0.0386
31 C7 6.0398 3.3857 -0.2116 C.cat 1 UNK 0.3625
32 C8 -6.0193 2.1715 0.1863 C.3 1 UNK 0.0107
33 C9 -6.0696 1.3178 -1.1058 C.3 1 UNK 0.1028
34 C10 -4.9530 3.2824 0.1174 C.3 1 UNK 0.0692
35 C11 -7.1603 0.2308 -1.0633 C.3 1 UNK 0.0187
36 C12 -1.9763 -0.0323 1.6948 C.2 1 UNK 0.2355
37 C13 -3.5309 2.7702 -0.0577 C.2 1 UNK 0.2191
38 C14 2.8894 -0.1385 -0.5636 C.2 1 UNK 0.2601
39 C15 -3.1056 -2.2401 1.3386 C.3 1 UNK 0.1226
40 C16 -6.9249 -0.8630 -2.1094 C.3 1 UNK -0.0328
41 C17 3.3000 -1.5525 -0.3756 C.2 1 UNK 0.1100
42 C18 0.2943 -3.6661 0.3760 C.3 1 UNK 0.1229
43 C19 -2.1237 -2.9132 0.3888 C.2 1 UNK 0.2363
44 C20 -4.5348 -2.6771 1.0613 C.3 1 UNK 0.0711
45 C21 0.9991 -2.3733 -0.0371 C.2 1 UNK 0.2399
46 C22 0.1452 -4.6315 -0.7905 C.3 1 UNK 0.0711
47 C23 4.6130 -1.8037 -0.4567 C.2 1 UNK 0.0240
48 C24 6.4944 -3.3412 -0.3840 C.2 1 UNK 0.3009
49 H -5.6272 2.8473 -2.2747 H 1 UNK 0.2100
50 H1 -5.6535 -4.2392 1.4789 H 1 UNK 0.2095
51 H2 1.2994 -5.9177 -1.7256 H 1 UNK 0.2095
52 H3 5.2443 1.5486 0.2228 H 1 UNK 0.2447
53 H4 3.1750 0.0902 1.4401 H 1 UNK 0.1499
54 H5 0.9471 1.3754 2.3556 H 1 UNK 0.1488
55 H6 -3.8032 1.7188 1.6848 H 1 UNK 0.1495
56 H7 -3.5032 -0.4029 0.3757 H 1 UNK 0.1496
57 H8 7.3608 1.8975 0.2850 H 1 UNK 0.2412
58 H9 8.0846 3.4040 -0.0531 H 1 UNK 0.2412
59 H10 -8.0457 2.0649 0.4578 H 1 UNK 0.1998
60 H11 -7.5422 3.4266 -0.3587 H 1 UNK 0.1998
61 H12 -7.3155 3.3111 1.2874 H 1 UNK 0.1998
62 H13 -0.9632 -3.3011 2.0168 H 1 UNK 0.1496
63 H14 2.7268 -3.4478 0.0300 H 1 UNK 0.1550
64 H15 -7.8018 -2.5994 -2.7235 H 1 UNK 0.1994
65 H16 -8.8782 -1.4454 -2.1906 H 1 UNK 0.1994
66 H17 -7.9596 -2.2974 -1.0930 H 1 UNK 0.1994
67 H18 4.5118 -3.7907 -0.1308 H 1 UNK 0.1559
68 H19 7.6709 -5.0259 -0.2214 H 1 UNK 0.1465
69 H20 6.0013 -5.3097 -0.0225 H 1 UNK 0.1465
70 H21 3.3038 2.6050 -1.2160 H 1 UNK 0.0694
71 H22 3.0566 2.3277 1.7052 H 1 UNK 0.0628
72 H23 3.6598 4.5331 1.0697 H 1 UNK 0.0329
73 H24 2.5067 4.6493 -0.2393 H 1 UNK 0.0329
74 H25 4.2941 4.9350 -1.8415 H 1 UNK 0.0694
75 H26 4.4607 6.1199 -0.5380 H 1 UNK 0.0694
76 H27 -1.3900 1.2356 0.0908 H 1 UNK 0.0610
77 H28 -1.0354 3.2750 1.4810 H 1 UNK 0.0485
78 H29 -1.1236 2.1734 2.8684 H 1 UNK 0.0485
79 H30 -5.7596 1.5157 0.9909 H 1 UNK 0.0880
80 H31 -5.1207 0.8296 -1.1847 H 1 UNK 0.0652
81 H32 -4.9972 3.8470 1.0252 H 1 UNK 0.0415
82 H33 -5.1770 3.8712 -0.7475 H 1 UNK 0.0415
83 H34 -8.1099 0.6875 -1.2493 H 1 UNK 0.0344
84 H35 -7.1321 -0.2265 -0.0964 H 1 UNK 0.0344
85 H36 -2.9295 -2.4894 2.3641 H 1 UNK 0.0618
86 H37 -6.9369 -0.4262 -3.0861 H 1 UNK 0.0814
87 H38 -5.9762 -1.3227 -1.9260 H 1 UNK 0.0814
88 H39 0.8802 -4.2257 1.0749 H 1 UNK 0.0618
89 H40 -5.2163 -1.9688 1.4842 H 1 UNK 0.0580
90 H41 -4.7007 -2.7320 0.0057 H 1 UNK 0.0580
91 H42 -0.6203 -5.3463 -0.5716 H 1 UNK 0.0580
92 H43 -0.1248 -4.0962 -1.6768 H 1 UNK 0.0580
93 H44 5.2559 -1.0179 -0.6415 H 1 UNK 0.0803
@<TRIPOS>BOND
1 1 28 2
2 2 33 1
3 3 36 2
4 4 37 2
5 5 38 2
6 6 44 1
7 7 43 2
8 8 45 2
9 9 46 1
10 10 48 2
11 11 24 1
12 11 31 1
13 12 25 1
14 12 38 am
15 13 28 am
16 13 30 1
17 14 27 1
18 14 31 2
19 15 29 1
20 15 37 am
21 16 36 am
22 16 39 1
23 17 31 1
24 18 32 1
25 19 42 1
26 19 43 am
27 20 41 1
28 20 45 am
29 21 40 1
30 22 47 1
31 22 48 am
32 23 48 am
33 24 25 1
34 24 26 1
35 25 28 1
36 26 27 1
37 29 30 1
38 29 36 1
39 32 33 1
40 32 34 1
41 33 35 1
42 34 37 1
43 35 40 1
44 38 41 1
45 39 43 1
46 39 44 1
47 41 47 2
48 42 45 1
49 42 46 1
50 2 49 1
51 6 50 1
52 9 51 1
53 11 52 1
54 12 53 1
55 13 54 1
56 15 55 1
57 16 56 1
58 17 57 1
59 17 58 1
60 18 59 1
61 18 60 1
62 18 61 1
63 19 62 1
64 20 63 1
65 21 64 1
66 21 65 1
67 21 66 1
68 22 67 1
69 23 68 1
70 23 69 1
71 24 70 1
72 25 71 1
73 26 72 1
74 26 73 1
75 27 74 1
76 27 75 1
77 29 76 1
78 30 77 1
79 30 78 1
80 32 79 1
81 33 80 1
82 34 81 1
83 34 82 1
84 35 83 1
85 35 84 1
86 39 85 1
87 40 86 1
88 40 87 1
89 42 88 1
90 44 89 1
91 44 90 1
92 46 91 1
93 46 92 1
94 47 93 1
@<TRIPOS>MOLECULE
FDBD01614
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.9695 -0.9024 0.1250 O.2 1 UNK -0.4238
2 O1 4.5285 1.2746 2.1192 O.3 1 UNK -0.3935
3 O2 4.4767 -1.0084 -2.0813 O.3 1 UNK -0.3935
4 N 2.9702 0.2188 -0.0088 N.pl3 1 UNK -0.2807
5 N1 0.8457 1.3360 -0.1731 N.ar 1 UNK -0.1947
6 C 3.8226 1.4183 -0.1618 C.3 1 UNK 0.0395
7 C1 3.6988 -1.0549 0.1801 C.3 1 UNK 0.0395
8 C2 1.6191 0.2839 -0.0276 C.ar 1 UNK 0.2913
9 C3 -0.3462 -0.5548 0.0689 C.ar 1 UNK 0.1647
10 C4 -0.4120 0.8009 -0.1115 C.ar 1 UNK 0.1189
11 C5 3.9551 2.1550 1.1614 C.3 1 UNK 0.0600
12 C6 3.7955 -1.8175 -1.1315 C.3 1 UNK 0.0600
13 C7 -1.2838 -1.6318 0.2046 C.ar 1 UNK 0.0195
14 C8 -1.6165 1.5743 -0.2231 C.ar 1 UNK 0.0041
15 C9 -2.5411 -1.4043 0.7745 C.ar 1 UNK -0.0510
16 C10 -0.9495 -2.9186 -0.2307 C.ar 1 UNK -0.0510
17 C11 -2.2107 2.1089 0.9200 C.ar 1 UNK -0.0524
18 C12 -2.1926 1.7912 -1.4749 C.ar 1 UNK -0.0524
19 C13 -3.4532 -2.4512 0.9078 C.ar 1 UNK -0.0611
20 C14 -1.8616 -3.9655 -0.0975 C.ar 1 UNK -0.0611
21 C15 -3.3810 2.8600 0.8117 C.ar 1 UNK -0.0611
22 C16 -3.3629 2.5424 -1.5833 C.ar 1 UNK -0.0611
23 C17 -3.1135 -3.7317 0.4718 C.ar 1 UNK -0.0617
24 C18 -3.9571 3.0768 -0.4399 C.ar 1 UNK -0.0617
25 H 4.6179 1.7346 2.9685 H 1 UNK 0.2095
26 H1 4.5443 -1.4855 -2.9231 H 1 UNK 0.2095
27 H2 3.3824 2.0721 -0.8854 H 1 UNK 0.0488
28 H3 4.7956 1.1104 -0.4833 H 1 UNK 0.0488
29 H4 3.1783 -1.6543 0.8975 H 1 UNK 0.0488
30 H5 4.6879 -0.8378 0.5258 H 1 UNK 0.0488
31 H6 4.5859 3.0101 1.0356 H 1 UNK 0.0573
32 H7 2.9917 2.4791 1.4957 H 1 UNK 0.0573
33 H8 4.3374 -2.7275 -0.9795 H 1 UNK 0.0573
34 H9 2.8148 -2.0518 -1.4896 H 1 UNK 0.0573
35 H10 -2.7949 -0.4576 1.0977 H 1 UNK 0.0625
36 H11 -0.0240 -3.0941 -0.6522 H 1 UNK 0.0625
37 H12 -1.7844 1.9487 1.8461 H 1 UNK 0.0624
38 H13 -1.7530 1.3959 -2.3208 H 1 UNK 0.0624
39 H14 -4.3793 -2.2783 1.3290 H 1 UNK 0.0618
40 H15 -1.6103 -4.9130 -0.4201 H 1 UNK 0.0618
41 H16 -3.8206 3.2553 1.6576 H 1 UNK 0.0618
42 H17 -3.7892 2.7028 -2.5094 H 1 UNK 0.0618
43 H18 -3.7883 -4.5063 0.5703 H 1 UNK 0.0618
44 H19 -4.8230 3.6326 -0.5201 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 8 ar
2 1 9 ar
3 2 11 1
4 3 12 1
5 4 6 1
6 4 7 1
7 4 8 1
8 5 8 ar
9 5 10 ar
10 6 11 1
11 7 12 1
12 9 10 ar
13 9 13 1
14 10 14 1
15 13 15 ar
16 13 16 ar
17 14 17 ar
18 14 18 ar
19 15 19 ar
20 16 20 ar
21 17 21 ar
22 18 22 ar
23 19 23 ar
24 20 23 ar
25 21 24 ar
26 22 24 ar
27 2 25 1
28 3 26 1
29 6 27 1
30 6 28 1
31 7 29 1
32 7 30 1
33 11 31 1
34 11 32 1
35 12 33 1
36 12 34 1
37 15 35 1
38 16 36 1
39 17 37 1
40 18 38 1
41 19 39 1
42 20 40 1
43 21 41 1
44 22 42 1
45 23 43 1
46 24 44 1
@<TRIPOS>MOLECULE
FDBD01615
75 79 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.2702 -0.2044 0.7441 O.3 1 UNK -0.3313
2 O1 0.9204 -4.5733 0.5158 O.3 1 UNK -0.3431
3 O2 1.4346 -2.2573 0.5705 O.3 1 UNK -0.3461
4 O3 5.4262 -2.7511 -0.7656 O.3 1 UNK -0.3865
5 O4 7.2511 -0.5841 -0.1914 O.3 1 UNK -0.3864
6 O5 3.4633 2.1119 0.9481 O.3 1 UNK -0.4604
7 O6 5.8955 2.0141 -0.4953 O.3 1 UNK -0.3829
8 O7 -1.5345 -3.9102 1.8553 O.3 1 UNK -0.3841
9 O8 -2.7345 -2.8513 -0.4213 O.3 1 UNK -0.3864
10 O9 -1.2832 -4.2753 -2.4244 O.3 1 UNK -0.3866
11 O10 -1.2325 1.9248 0.2632 O.2 1 UNK -0.2037
12 O11 1.2242 6.0208 -0.5624 O.3 1 UNK -0.5058
13 O12 -1.3683 5.8230 -0.9137 O.3 1 UNK -0.8282
14 O13 -6.9148 -0.8560 0.1639 O.3 1 UNK -0.4915
15 O14 -4.7804 -1.2319 1.9031 O.3 1 UNK -0.5033
16 C 3.5960 -1.3829 0.0052 C.3 1 UNK 0.1144
17 C1 5.1073 -1.6220 0.0435 C.3 1 UNK 0.1120
18 C2 5.8634 -0.3987 -0.4751 C.3 1 UNK 0.1152
19 C3 5.3727 0.8822 0.1997 C.3 1 UNK 0.1454
20 C4 -0.8223 -2.9627 1.0581 C.3 1 UNK 0.1341
21 C5 0.6631 -3.3100 1.1385 C.3 1 UNK 0.1879
22 C6 -1.3191 -3.0194 -0.3875 C.3 1 UNK 0.1140
23 C7 -0.9548 -4.3538 -1.0394 C.3 1 UNK 0.1095
24 C8 3.8467 0.9714 0.1804 C.3 1 UNK 0.2308
25 C9 0.5440 -4.6350 -0.8637 C.3 1 UNK 0.0873
26 C10 2.8247 -2.5431 0.6263 C.3 1 UNK 0.0796
27 C11 0.9286 -6.0228 -1.3689 C.3 1 UNK -0.0361
28 C12 2.3066 2.7337 0.5814 C.ar 1 UNK 0.1364
29 C13 1.1023 2.0296 0.5997 C.ar 1 UNK 0.0850
30 C14 2.3291 4.0731 0.1897 C.ar 1 UNK 0.0228
31 C15 -0.0802 2.6683 0.2256 C.ar 1 UNK 0.3695
32 C16 1.1480 4.7142 -0.1855 C.ar 1 UNK 0.1355
33 C17 -0.0556 4.0060 -0.1656 C.ar 1 UNK 0.1078
34 C18 -1.3167 4.6540 -0.5569 C.ar 1 UNK -0.1119
35 C19 -2.4243 2.5350 -0.0969 C.ar 1 UNK 0.3627
36 C20 -2.5287 3.8122 -0.4971 C.ar 1 UNK 0.0311
37 C21 -3.5998 1.6439 -0.0263 C.ar 1 UNK 0.0825
38 C22 -3.6428 0.6121 0.9145 C.ar 1 UNK -0.0004
39 C23 -4.6741 1.8290 -0.9001 C.ar 1 UNK -0.0419
40 C24 -4.7533 -0.2293 0.9814 C.ar 1 UNK 0.1593
41 C25 -5.7845 0.9873 -0.8333 C.ar 1 UNK -0.0155
42 C26 -5.8241 -0.0417 0.1075 C.ar 1 UNK 0.1613
43 C27 -6.8894 -2.0303 -0.6450 C.3 1 UNK 0.0790
44 H 4.9476 -3.5288 -0.4385 H 1 UNK 0.2100
45 H1 7.5629 -1.3968 -0.6194 H 1 UNK 0.2100
46 H2 6.8647 1.9752 -0.4937 H 1 UNK 0.2102
47 H3 -1.2144 -3.8686 2.7700 H 1 UNK 0.2101
48 H4 -2.9696 -2.0056 -0.0085 H 1 UNK 0.2100
49 H5 -2.2317 -4.0975 -2.5222 H 1 UNK 0.2100
50 H6 2.0514 6.4610 -0.5622 H 1 UNK 0.2922
51 H7 -4.0571 -1.3515 2.4867 H 1 UNK 0.2923
52 H8 3.3210 -1.2833 -1.0240 H 1 UNK 0.0647
53 H9 5.3999 -1.8006 1.0571 H 1 UNK 0.0647
54 H10 5.6959 -0.2998 -1.5273 H 1 UNK 0.0648
55 H11 5.7084 0.8677 1.2156 H 1 UNK 0.0683
56 H12 -0.9822 -1.9674 1.4168 H 1 UNK 0.0671
57 H13 0.9530 -3.4078 2.1638 H 1 UNK 0.0937
58 H14 -0.8460 -2.2294 -0.9325 H 1 UNK 0.0648
59 H15 -1.4988 -5.1513 -0.5779 H 1 UNK 0.0646
60 H16 3.5000 1.0609 -0.8279 H 1 UNK 0.1084
61 H17 1.0510 -3.8844 -1.4333 H 1 UNK 0.0621
62 H18 3.0283 -3.4415 0.0819 H 1 UNK 0.0587
63 H19 3.1262 -2.6734 1.6446 H 1 UNK 0.0587
64 H20 0.4171 -6.7661 -0.7938 H 1 UNK 0.0255
65 H21 1.9852 -6.1588 -1.2685 H 1 UNK 0.0255
66 H22 0.6532 -6.1165 -2.3986 H 1 UNK 0.0255
67 H23 1.0863 1.0392 0.8891 H 1 UNK 0.0749
68 H24 3.2218 4.5907 0.1775 H 1 UNK 0.0691
69 H25 -3.4472 4.2021 -0.7605 H 1 UNK 0.0701
70 H26 -2.8511 0.4721 1.5615 H 1 UNK 0.0664
71 H27 -4.6461 2.5901 -1.5965 H 1 UNK 0.0628
72 H28 -6.5767 1.1259 -1.4800 H 1 UNK 0.0655
73 H29 -7.7989 -2.5772 -0.5085 H 1 UNK 0.0660
74 H30 -6.0592 -2.6420 -0.3597 H 1 UNK 0.0660
75 H31 -6.7911 -1.7527 -1.6737 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 16 1
2 1 24 1
3 2 21 1
4 2 25 1
5 3 21 1
6 3 26 1
7 4 17 1
8 5 18 1
9 6 24 1
10 6 28 1
11 7 19 1
12 8 20 1
13 9 22 1
14 10 23 1
15 11 31 ar
16 11 35 ar
17 12 32 1
18 13 34 0
19 14 42 1
20 14 43 1
21 15 40 1
22 16 17 1
23 16 26 1
24 17 18 1
25 18 19 1
26 19 24 1
27 20 21 1
28 20 22 1
29 22 23 1
30 23 25 1
31 25 27 1
32 28 29 ar
33 28 30 ar
34 29 31 ar
35 30 32 ar
36 31 33 ar
37 32 33 ar
38 33 34 ar
39 34 36 ar
40 35 36 ar
41 35 37 1
42 37 38 ar
43 37 39 ar
44 38 40 ar
45 39 41 ar
46 40 42 ar
47 41 42 ar
48 4 44 1
49 5 45 1
50 7 46 1
51 8 47 1
52 9 48 1
53 10 49 1
54 12 50 1
55 15 51 1
56 16 52 1
57 17 53 1
58 18 54 1
59 19 55 1
60 20 56 1
61 21 57 1
62 22 58 1
63 23 59 1
64 24 60 1
65 25 61 1
66 26 62 1
67 26 63 1
68 27 64 1
69 27 65 1
70 27 66 1
71 29 67 1
72 30 68 1
73 36 69 1
74 38 70 1
75 39 71 1
76 41 72 1
77 43 73 1
78 43 74 1
79 43 75 1
@<TRIPOS>MOLECULE
FDBD01616
49 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -0.1417 0.3139 0.3835 N.pl3 1 UNK -0.2994
2 N1 -4.4943 0.5827 0.0475 N.4 1 UNK 0.2309
3 C 2.4807 -0.6796 -0.3893 C.3 1 UNK 0.0186
4 C1 1.3000 -1.6096 -0.0453 C.ar 1 UNK -0.0160
5 C2 2.2030 0.8068 -0.0874 C.ar 1 UNK -0.0160
6 C3 0.0479 -1.0852 0.3456 C.ar 1 UNK 0.0380
7 C4 0.9183 1.2440 0.3049 C.ar 1 UNK 0.0380
8 C5 3.7154 -1.1265 0.4413 C.3 1 UNK -0.0516
9 C6 2.7877 -0.8204 -1.8980 C.3 1 UNK -0.0516
10 C7 -1.5105 0.8278 0.5129 C.3 1 UNK 0.0221
11 C8 -2.2123 0.9711 -0.8362 C.3 1 UNK 0.0036
12 C9 1.4564 -3.0119 -0.1400 C.ar 1 UNK -0.0560
13 C10 3.2396 1.7592 -0.2222 C.ar 1 UNK -0.0560
14 C11 -0.9709 -1.9973 0.7000 C.ar 1 UNK -0.0401
15 C12 0.7512 2.6111 0.6196 C.ar 1 UNK -0.0401
16 C13 -3.6567 1.4722 -0.7478 C.3 1 UNK -0.0309
17 C14 0.4253 -3.8868 0.1897 C.ar 1 UNK -0.0614
18 C15 3.0385 3.1054 0.0690 C.ar 1 UNK -0.0614
19 C16 -0.7867 -3.3783 0.6227 C.ar 1 UNK -0.0600
20 C17 1.7949 3.5298 0.5028 C.ar 1 UNK -0.0600
21 C18 -4.5379 -0.7540 -0.5483 C.3 1 UNK -0.0433
22 C19 -5.8479 1.1257 0.1749 C.3 1 UNK -0.0433
23 H -4.0855 0.5094 0.9791 H 1 UNK 0.2028
24 H1 3.4984 -1.0274 1.4844 H 1 UNK 0.0241
25 H2 4.5547 -0.5116 0.1916 H 1 UNK 0.0241
26 H3 3.9433 -2.1482 0.2199 H 1 UNK 0.0241
27 H4 1.9350 -0.5117 -2.4658 H 1 UNK 0.0241
28 H5 3.0146 -1.8418 -2.1220 H 1 UNK 0.0241
29 H6 3.6260 -0.2052 -2.1503 H 1 UNK 0.0241
30 H7 -1.4733 1.7878 0.9839 H 1 UNK 0.0470
31 H8 -2.0677 0.1245 1.0958 H 1 UNK 0.0470
32 H9 -2.2189 0.0134 -1.3134 H 1 UNK 0.0332
33 H10 -1.6666 1.7081 -1.3876 H 1 UNK 0.0332
34 H11 2.3583 -3.3965 -0.4619 H 1 UNK 0.0621
35 H12 4.1692 1.4481 -0.5448 H 1 UNK 0.0621
36 H13 -1.8790 -1.6311 1.0260 H 1 UNK 0.0636
37 H14 -0.1709 2.9403 0.9458 H 1 UNK 0.0636
38 H15 -3.6589 2.4430 -0.2979 H 1 UNK 0.0815
39 H16 -4.0570 1.5050 -1.7396 H 1 UNK 0.0815
40 H17 0.5635 -4.9065 0.1119 H 1 UNK 0.0618
41 H18 3.8107 3.7816 -0.0378 H 1 UNK 0.0618
42 H19 -1.5517 -4.0183 0.8875 H 1 UNK 0.0618
43 H20 1.6399 4.5223 0.7391 H 1 UNK 0.0618
44 H21 -4.9649 -0.6942 -1.5276 H 1 UNK 0.0777
45 H22 -5.1356 -1.3976 0.0628 H 1 UNK 0.0777
46 H23 -3.5450 -1.1471 -0.6156 H 1 UNK 0.0777
47 H24 -6.2915 1.2090 -0.7952 H 1 UNK 0.0777
48 H25 -5.8028 2.0927 0.6307 H 1 UNK 0.0777
49 H26 -6.4386 0.4722 0.7823 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 6 1
2 1 7 1
3 1 10 1
4 2 16 1
5 2 21 1
6 2 22 1
7 3 4 1
8 3 5 1
9 3 8 1
10 3 9 1
11 4 6 ar
12 4 12 ar
13 5 7 ar
14 5 13 ar
15 6 14 ar
16 7 15 ar
17 10 11 1
18 11 16 1
19 12 17 ar
20 13 18 ar
21 14 19 ar
22 15 20 ar
23 17 19 ar
24 18 20 ar
25 2 23 1
26 8 24 1
27 8 25 1
28 8 26 1
29 9 27 1
30 9 28 1
31 9 29 1
32 10 30 1
33 10 31 1
34 11 32 1
35 11 33 1
36 12 34 1
37 13 35 1
38 14 36 1
39 15 37 1
40 16 38 1
41 16 39 1
42 17 40 1
43 18 41 1
44 19 42 1
45 20 43 1
46 21 44 1
47 21 45 1
48 21 46 1
49 22 47 1
50 22 48 1
51 22 49 1
@<TRIPOS>MOLECULE
FDBD01617
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.8167 0.6271 0.0500 O.2 1 UNK -0.3879
2 N -0.6010 1.3194 0.0371 N.2 1 UNK -0.0838
3 N1 -5.2888 1.7851 0.4068 N.4 1 UNK 0.2273
4 C 1.7534 0.9280 -0.1550 C.ar 1 UNK 0.0113
5 C1 0.0727 -0.9856 -0.2904 C.ar 1 UNK 0.0113
6 C2 0.3541 0.4555 -0.1088 C.ar 1 UNK 0.1180
7 C3 2.7616 0.3636 0.6379 C.ar 1 UNK -0.0157
8 C4 0.7043 -1.9736 0.4767 C.ar 1 UNK -0.0157
9 C5 2.5341 -0.6917 1.6317 C.ar 1 UNK -0.0534
10 C6 1.6491 -1.6947 1.5636 C.ar 1 UNK -0.0534
11 C7 2.0380 1.9938 -1.0224 C.ar 1 UNK -0.0519
12 C8 -0.8689 -1.3357 -1.2705 C.ar 1 UNK -0.0519
13 C9 4.0582 0.8981 0.5449 C.ar 1 UNK -0.0540
14 C10 0.3553 -3.3162 0.2502 C.ar 1 UNK -0.0540
15 C11 3.3331 2.4992 -1.1098 C.ar 1 UNK -0.0611
16 C12 -1.1892 -2.6735 -1.4894 C.ar 1 UNK -0.0611
17 C13 4.3434 1.9513 -0.3267 C.ar 1 UNK -0.0612
18 C14 -0.5781 -3.6640 -0.7284 C.ar 1 UNK -0.0612
19 C15 -2.8576 1.5791 0.2100 C.3 1 UNK 0.1572
20 C16 -4.1903 0.8476 0.2268 C.3 1 UNK 0.0037
21 C17 -6.5666 1.0872 0.4657 C.3 1 UNK -0.0447
22 H -5.3014 2.4385 -0.3763 H 1 UNK 0.2012
23 H1 -5.1499 2.2835 1.2858 H 1 UNK 0.2012
24 H2 3.1225 -0.6572 2.4788 H 1 UNK 0.0624
25 H3 1.6297 -2.3440 2.3655 H 1 UNK 0.0624
26 H4 1.2856 2.4043 -1.5972 H 1 UNK 0.0624
27 H5 -1.3256 -0.5993 -1.8310 H 1 UNK 0.0624
28 H6 4.8120 0.5057 1.1304 H 1 UNK 0.0624
29 H7 0.7964 -4.0575 0.8168 H 1 UNK 0.0624
30 H8 3.5423 3.2780 -1.7538 H 1 UNK 0.0618
31 H9 -1.8780 -2.9288 -2.2142 H 1 UNK 0.0618
32 H10 5.3040 2.3231 -0.3897 H 1 UNK 0.0618
33 H11 -0.8144 -4.6560 -0.8868 H 1 UNK 0.0618
34 H12 -2.8384 2.2735 -0.6039 H 1 UNK 0.0778
35 H13 -2.7242 2.1139 1.1271 H 1 UNK 0.0778
36 H14 -4.3186 0.3299 -0.7008 H 1 UNK 0.0848
37 H15 -4.1923 0.1544 1.0419 H 1 UNK 0.0848
38 H16 -6.7269 0.5587 -0.4508 H 1 UNK 0.0777
39 H17 -7.3542 1.7968 0.6107 H 1 UNK 0.0777
40 H18 -6.5569 0.3936 1.2804 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 2 1
2 1 19 1
3 2 6 2
4 3 20 1
5 3 21 1
6 4 6 ar
7 4 7 ar
8 4 11 ar
9 5 6 ar
10 5 8 ar
11 5 12 ar
12 7 9 ar
13 7 13 ar
14 8 10 ar
15 8 14 ar
16 9 10 ar
17 11 15 ar
18 12 16 ar
19 13 17 ar
20 14 18 ar
21 15 17 ar
22 16 18 ar
23 19 20 1
24 3 22 1
25 3 23 1
26 9 24 1
27 10 25 1
28 11 26 1
29 12 27 1
30 13 28 1
31 14 29 1
32 15 30 1
33 16 31 1
34 17 32 1
35 18 33 1
36 19 34 1
37 19 35 1
38 20 36 1
39 20 37 1
40 21 38 1
41 21 39 1
42 21 40 1
@<TRIPOS>MOLECULE
FDBD01618
45 47 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.4607 1.5817 1.4400 S.3 1 UNK -0.0857
2 N -0.7495 -0.2095 -0.4383 N.pl3 1 UNK -0.2978
3 N1 3.2170 -3.0328 0.5914 N.4 1 UNK 0.2311
4 N2 3.9305 3.3834 -1.2438 N.1 1 UNK -0.1909
5 C 1.1799 -1.6876 0.1120 C.3 1 UNK 0.0124
6 C1 0.1590 -1.2435 -0.9505 C.3 1 UNK 0.0247
7 C2 2.1989 -2.7207 -0.4058 C.3 1 UNK -0.0283
8 C3 0.4793 -2.2291 1.3634 C.3 1 UNK -0.0561
9 C4 -0.1860 1.0488 -0.1069 C.ar 1 UNK 0.0491
10 C5 -2.1303 -0.5259 -0.3767 C.ar 1 UNK 0.0479
11 C6 -0.8763 1.9591 0.7176 C.ar 1 UNK 0.0342
12 C7 -3.0131 0.2283 0.4214 C.ar 1 UNK 0.0341
13 C8 1.0665 1.4633 -0.6106 C.ar 1 UNK -0.0219
14 C9 -2.6905 -1.5792 -1.1322 C.ar 1 UNK -0.0393
15 C10 3.9764 -1.8325 0.9447 C.3 1 UNK -0.0433
16 C11 4.1168 -4.0769 0.0989 C.3 1 UNK -0.0433
17 C12 -0.3164 3.2089 1.0368 C.ar 1 UNK -0.0450
18 C13 -4.3830 -0.0853 0.4732 C.ar 1 UNK -0.0462
19 C14 1.6163 2.7085 -0.2942 C.ar 1 UNK 0.0536
20 C15 -4.0536 -1.8835 -1.0808 C.ar 1 UNK -0.0599
21 C16 0.9256 3.5811 0.5331 C.ar 1 UNK -0.0432
22 C17 -4.9001 -1.1377 -0.2747 C.ar 1 UNK -0.0606
23 C18 2.8930 3.0809 -0.8181 C.1 1 UNK 0.0992
24 H 2.7482 -3.3778 1.4290 H 1 UNK 0.2028
25 H1 1.7306 -0.8055 0.3642 H 1 UNK 0.0365
26 H2 0.6867 -0.8527 -1.7953 H 1 UNK 0.0472
27 H3 -0.4281 -2.0955 -1.2229 H 1 UNK 0.0472
28 H4 1.6790 -3.6202 -0.6616 H 1 UNK 0.0817
29 H5 2.6900 -2.3010 -1.2588 H 1 UNK 0.0817
30 H6 -0.0712 -3.1111 1.1105 H 1 UNK 0.0235
31 H7 -0.1909 -1.4878 1.7459 H 1 UNK 0.0235
32 H8 1.2109 -2.4663 2.1073 H 1 UNK 0.0235
33 H9 1.5916 0.8275 -1.2311 H 1 UNK 0.0649
34 H10 -2.0748 -2.1412 -1.7406 H 1 UNK 0.0636
35 H11 4.4751 -1.4573 0.0756 H 1 UNK 0.0777
36 H12 4.7004 -2.0762 1.6940 H 1 UNK 0.0777
37 H13 3.3089 -1.0866 1.3228 H 1 UNK 0.0777
38 H14 4.6173 -3.7305 -0.7811 H 1 UNK 0.0777
39 H15 3.5509 -4.9544 -0.1347 H 1 UNK 0.0777
40 H16 4.8400 -4.3091 0.8525 H 1 UNK 0.0777
41 H17 -0.8328 3.8572 1.6517 H 1 UNK 0.0630
42 H18 -5.0116 0.4717 1.0729 H 1 UNK 0.0629
43 H19 -4.4300 -2.6630 -1.6426 H 1 UNK 0.0618
44 H20 1.3300 4.4997 0.7733 H 1 UNK 0.0631
45 H21 -5.9065 -1.3619 -0.2300 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 11 1
2 1 12 1
3 2 6 1
4 2 9 1
5 2 10 1
6 3 7 1
7 3 15 1
8 3 16 1
9 4 23 3
10 5 6 1
11 5 7 1
12 5 8 1
13 9 11 ar
14 9 13 ar
15 10 12 ar
16 10 14 ar
17 11 17 ar
18 12 18 ar
19 13 19 ar
20 14 20 ar
21 17 21 ar
22 18 22 ar
23 19 21 ar
24 19 23 1
25 20 22 ar
26 3 24 1
27 5 25 1
28 6 26 1
29 6 27 1
30 7 28 1
31 7 29 1
32 8 30 1
33 8 31 1
34 8 32 1
35 13 33 1
36 14 34 1
37 15 35 1
38 15 36 1
39 15 37 1
40 16 38 1
41 16 39 1
42 16 40 1
43 17 41 1
44 18 42 1
45 20 43 1
46 21 44 1
47 22 45 1
@<TRIPOS>MOLECULE
FDBD01619
48 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 6.5751 -2.0396 -0.5599 Cl 1 UNK -0.0835
2 O 0.0498 -0.9256 0.0985 O.3 1 UNK -0.3621
3 N -3.6255 -1.1510 0.2681 N.4 1 UNK 0.2369
4 C -4.5788 -2.1443 -0.2457 C.3 1 UNK -0.0318
5 C1 -3.9699 0.2024 -0.1899 C.3 1 UNK -0.0318
6 C2 -6.0049 -1.8263 0.2068 C.3 1 UNK -0.0123
7 C3 -5.3760 0.5972 0.2642 C.3 1 UNK -0.0123
8 C4 -6.4148 -0.4162 -0.2026 C.3 1 UNK -0.0434
9 C5 -2.2617 -1.4951 -0.1334 C.3 1 UNK -0.0079
10 C6 -1.2592 -0.5446 0.5012 C.3 1 UNK 0.0887
11 C7 1.0374 -0.0723 0.6606 C.3 1 UNK 0.1089
12 C8 2.4363 -0.5705 0.3532 C.ar 1 UNK -0.0144
13 C9 0.8088 1.3578 0.2174 C.ar 1 UNK -0.0145
14 C10 3.4554 -0.3099 1.2502 C.ar 1 UNK -0.0544
15 C11 2.6578 -1.2720 -0.8175 C.ar 1 UNK -0.0544
16 C12 1.1863 2.3921 1.0552 C.ar 1 UNK -0.0558
17 C13 0.2273 1.5972 -1.0149 C.ar 1 UNK -0.0558
18 C14 4.7424 -0.7671 0.9663 C.ar 1 UNK -0.0430
19 C15 3.9448 -1.7293 -1.1011 C.ar 1 UNK -0.0430
20 C16 0.9754 3.7093 0.6473 C.ar 1 UNK -0.0614
21 C17 0.0165 2.9144 -1.4229 C.ar 1 UNK -0.0614
22 C18 4.9870 -1.4768 -0.2093 C.ar 1 UNK 0.0410
23 C19 0.3905 3.9703 -0.5918 C.ar 1 UNK -0.0617
24 H -3.6792 -1.1615 1.2866 H 1 UNK 0.2034
25 H1 -4.3046 -3.1124 0.1183 H 1 UNK 0.0814
26 H2 -4.5491 -2.1216 -1.3150 H 1 UNK 0.0814
27 H3 -3.9271 0.2309 -1.2587 H 1 UNK 0.0814
28 H4 -3.2702 0.8924 0.2335 H 1 UNK 0.0814
29 H5 -6.0592 -1.9095 1.2722 H 1 UNK 0.0317
30 H6 -6.6705 -2.5208 -0.2617 H 1 UNK 0.0317
31 H7 -5.6173 1.5565 -0.1437 H 1 UNK 0.0317
32 H8 -5.3895 0.6258 1.3337 H 1 UNK 0.0317
33 H9 -7.3600 -0.1814 0.2405 H 1 UNK 0.0269
34 H10 -6.4870 -0.3722 -1.2693 H 1 UNK 0.0269
35 H11 -2.1820 -1.4300 -1.1984 H 1 UNK 0.0837
36 H12 -2.0472 -2.4908 0.1945 H 1 UNK 0.0837
37 H13 -1.4580 0.4560 0.1785 H 1 UNK 0.0614
38 H14 -1.3396 -0.5892 1.5672 H 1 UNK 0.0614
39 H15 0.9458 -0.0905 1.7265 H 1 UNK 0.0697
40 H16 3.2666 0.2157 2.1180 H 1 UNK 0.0622
41 H17 1.8816 -1.4548 -1.4726 H 1 UNK 0.0622
42 H18 1.6186 2.1916 1.9706 H 1 UNK 0.0621
43 H19 -0.0471 0.8111 -1.6247 H 1 UNK 0.0621
44 H20 5.5136 -0.5802 1.6261 H 1 UNK 0.0632
45 H21 4.1258 -2.2545 -1.9708 H 1 UNK 0.0632
46 H22 1.2521 4.4906 1.2622 H 1 UNK 0.0618
47 H23 -0.4162 3.1076 -2.3397 H 1 UNK 0.0618
48 H24 0.2345 4.9447 -0.8937 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 22 1
2 2 10 1
3 2 11 1
4 3 4 1
5 3 5 1
6 3 9 1
7 4 6 1
8 5 7 1
9 6 8 1
10 7 8 1
11 9 10 1
12 11 12 1
13 11 13 1
14 12 14 ar
15 12 15 ar
16 13 16 ar
17 13 17 ar
18 14 18 ar
19 15 19 ar
20 16 20 ar
21 17 21 ar
22 18 22 ar
23 19 22 ar
24 20 23 ar
25 21 23 ar
26 3 24 1
27 4 25 1
28 4 26 1
29 5 27 1
30 5 28 1
31 6 29 1
32 6 30 1
33 7 31 1
34 7 32 1
35 8 33 1
36 8 34 1
37 9 35 1
38 9 36 1
39 10 37 1
40 10 38 1
41 11 39 1
42 14 40 1
43 15 41 1
44 16 42 1
45 17 43 1
46 18 44 1
47 19 45 1
48 20 46 1
49 21 47 1
50 23 48 1
@<TRIPOS>MOLECULE
FDBD01620
73 77 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 0.3419 -4.3994 -2.0531 Cl 1 UNK -0.0835
2 O -3.8036 3.0033 1.3128 O.2 1 UNK -0.2695
3 N -4.4745 0.1479 -0.2152 N.4 1 UNK 0.2464
4 N1 -0.4428 1.4220 -0.0935 N.4 1 UNK 0.2356
5 N2 -4.8221 2.8814 -0.7467 N.am 1 UNK -0.3244
6 N3 2.7348 -0.0391 -0.6794 N.pl3 1 UNK -0.2994
7 C -3.3625 1.0846 -0.0565 C.3 1 UNK 0.0768
8 C1 -2.5565 1.1621 -1.3592 C.3 1 UNK 0.0422
9 C2 -2.4643 0.6352 1.1028 C.3 1 UNK 0.0422
10 C3 -1.2606 1.9634 -1.1869 C.3 1 UNK -0.0259
11 C4 -1.1721 1.4568 1.1810 C.3 1 UNK -0.0259
12 C5 -5.2682 0.0780 1.0198 C.3 1 UNK -0.0309
13 C6 -3.9771 -1.1796 -0.6028 C.3 1 UNK -0.0309
14 C7 -6.4647 -0.8604 0.8547 C.3 1 UNK -0.0123
15 C8 -5.1312 -2.1591 -0.8208 C.3 1 UNK -0.0123
16 C9 -4.0006 2.4154 0.2522 C.2 1 UNK 0.2622
17 C10 -6.0219 -2.2507 0.4130 C.3 1 UNK -0.0434
18 C11 0.8156 2.1595 0.0174 C.3 1 UNK -0.0304
19 C12 1.6361 2.0897 -1.2743 C.3 1 UNK 0.0036
20 C13 1.9882 0.6735 -1.7285 C.3 1 UNK 0.0221
21 C14 2.1316 -1.2578 -0.2739 C.ar 1 UNK 0.0385
22 C15 4.0064 0.4783 -0.3078 C.ar 1 UNK 0.0372
23 C16 2.0378 -1.6199 1.0802 C.ar 1 UNK -0.0256
24 C17 4.6610 0.1838 0.9131 C.ar 1 UNK -0.0257
25 C18 2.5838 -0.7137 2.1455 C.3 1 UNK -0.0219
26 C19 4.0991 -0.6520 2.0437 C.3 1 UNK -0.0219
27 C20 1.5930 -2.1470 -1.2293 C.ar 1 UNK -0.0217
28 C21 4.7126 1.3090 -1.2190 C.ar 1 UNK -0.0401
29 C22 1.4228 -2.8291 1.4513 C.ar 1 UNK -0.0554
30 C23 5.9642 0.6879 1.1505 C.ar 1 UNK -0.0568
31 C24 0.9856 -3.3467 -0.8539 C.ar 1 UNK 0.0428
32 C25 5.9889 1.8131 -0.9568 C.ar 1 UNK -0.0600
33 C26 0.8994 -3.6875 0.4887 C.ar 1 UNK -0.0430
34 C27 6.6199 1.4973 0.2309 C.ar 1 UNK -0.0614
35 H -5.0828 0.4858 -0.9610 H 1 UNK 0.2044
36 H1 -0.2330 0.4476 -0.3099 H 1 UNK 0.2033
37 H2 -5.2860 3.7432 -0.6406 H 1 UNK 0.1451
38 H3 -4.9465 2.3533 -1.5682 H 1 UNK 0.1451
39 H4 -3.1568 1.6334 -2.1092 H 1 UNK 0.0380
40 H5 -2.2928 0.1650 -1.6441 H 1 UNK 0.0380
41 H6 -2.2106 -0.3950 0.9638 H 1 UNK 0.0380
42 H7 -3.0044 0.7815 2.0148 H 1 UNK 0.0380
43 H8 -0.6996 1.9197 -2.0970 H 1 UNK 0.0817
44 H9 -1.5166 2.9749 -0.9497 H 1 UNK 0.0817
45 H10 -1.4174 2.4716 1.4152 H 1 UNK 0.0817
46 H11 -0.5476 1.0347 1.9405 H 1 UNK 0.0817
47 H12 -5.6236 1.0577 1.2624 H 1 UNK 0.0815
48 H13 -4.6450 -0.3013 1.8026 H 1 UNK 0.0815
49 H14 -3.3423 -1.5548 0.1725 H 1 UNK 0.0815
50 H15 -3.4349 -1.0843 -1.5203 H 1 UNK 0.0815
51 H16 -7.1265 -0.4550 0.1181 H 1 UNK 0.0317
52 H17 -6.9582 -0.9478 1.8001 H 1 UNK 0.0317
53 H18 -4.7303 -3.1280 -1.0337 H 1 UNK 0.0317
54 H19 -5.7235 -1.8058 -1.6389 H 1 UNK 0.0317
55 H20 -6.8855 -2.8385 0.1813 H 1 UNK 0.0269
56 H21 -5.4683 -2.7067 1.2070 H 1 UNK 0.0269
57 H22 1.3920 1.7414 0.8161 H 1 UNK 0.0815
58 H23 0.5818 3.1865 0.2059 H 1 UNK 0.0815
59 H24 2.5483 2.6271 -1.1197 H 1 UNK 0.0332
60 H25 1.0255 2.5123 -2.0447 H 1 UNK 0.0332
61 H26 1.0863 0.1389 -1.9424 H 1 UNK 0.0470
62 H27 2.5999 0.7354 -2.6042 H 1 UNK 0.0470
63 H28 2.3077 -1.0907 3.1081 H 1 UNK 0.0317
64 H29 2.1810 0.2688 2.0134 H 1 UNK 0.0317
65 H30 4.4717 -0.2502 2.9627 H 1 UNK 0.0317
66 H31 4.4129 -1.6547 1.8411 H 1 UNK 0.0317
67 H32 1.6498 -1.9039 -2.2307 H 1 UNK 0.0651
68 H33 4.2621 1.5510 -2.1154 H 1 UNK 0.0636
69 H34 1.3588 -3.0830 2.4495 H 1 UNK 0.0621
70 H35 6.4407 0.4464 2.0335 H 1 UNK 0.0621
71 H36 6.4585 2.4190 -1.6477 H 1 UNK 0.0618
72 H37 0.4498 -4.5723 0.7717 H 1 UNK 0.0632
73 H38 7.5657 1.8577 0.4325 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 31 1
2 2 16 2
3 3 7 1
4 3 12 1
5 3 13 1
6 4 10 1
7 4 11 1
8 4 18 1
9 5 16 am
10 6 20 1
11 6 21 1
12 6 22 1
13 7 8 1
14 7 9 1
15 7 16 1
16 8 10 1
17 9 11 1
18 12 14 1
19 13 15 1
20 14 17 1
21 15 17 1
22 18 19 1
23 19 20 1
24 21 23 ar
25 21 27 ar
26 22 24 ar
27 22 28 ar
28 23 25 1
29 23 29 ar
30 24 26 1
31 24 30 ar
32 25 26 1
33 27 31 ar
34 28 32 ar
35 29 33 ar
36 30 34 ar
37 31 33 ar
38 32 34 ar
39 3 35 1
40 4 36 1
41 5 37 1
42 5 38 1
43 8 39 1
44 8 40 1
45 9 41 1
46 9 42 1
47 10 43 1
48 10 44 1
49 11 45 1
50 11 46 1
51 12 47 1
52 12 48 1
53 13 49 1
54 13 50 1
55 14 51 1
56 14 52 1
57 15 53 1
58 15 54 1
59 17 55 1
60 17 56 1
61 18 57 1
62 18 58 1
63 19 59 1
64 19 60 1
65 20 61 1
66 20 62 1
67 25 63 1
68 25 64 1
69 26 65 1
70 26 66 1
71 27 67 1
72 28 68 1
73 29 69 1
74 30 70 1
75 32 71 1
76 33 72 1
77 34 73 1
@<TRIPOS>MOLECULE
FDBD01621
68 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.4945 1.6099 0.3855 O.3 1 UNK -0.4802
2 O1 3.9967 -0.0477 0.1713 O.3 1 UNK -0.4802
3 O2 -2.9637 5.1256 -0.1042 O.co2 1 UNK -0.5457
4 O3 -4.6828 3.9303 0.7542 O.co2 1 UNK -0.5457
5 O4 5.2913 3.2989 0.2461 O.co2 1 UNK -0.5457
6 O5 5.8914 1.3892 1.3015 O.co2 1 UNK -0.5457
7 C -1.0604 -2.6808 0.0709 C.3 1 UNK 0.0208
8 C1 -0.9730 -3.9745 -0.8160 C.3 1 UNK -0.0393
9 C2 -1.5703 -3.1795 1.4717 C.3 1 UNK -0.0393
10 C3 -0.1018 -5.0793 -0.2155 C.3 1 UNK -0.0520
11 C4 -0.7615 -4.3290 2.0854 C.3 1 UNK -0.0520
12 C5 -0.6329 -5.5135 1.1413 C.3 1 UNK -0.0530
13 C6 -2.1083 -1.6655 -0.4703 C.ar 1 UNK -0.0334
14 C7 0.3155 -1.9639 0.0985 C.ar 1 UNK -0.0367
15 C8 -2.3346 -0.4679 0.2081 C.ar 1 UNK -0.0159
16 C9 0.7161 -1.2659 1.2378 C.ar 1 UNK -0.0543
17 C10 1.1520 -2.0178 -1.0164 C.ar 1 UNK -0.0543
18 C11 -2.8217 -1.9537 -1.6338 C.ar 1 UNK -0.0575
19 C12 -3.2743 0.4416 -0.2770 C.ar 1 UNK 0.1221
20 C13 1.9531 -0.6217 1.2621 C.ar 1 UNK -0.0196
21 C14 2.3889 -1.3736 -0.9922 C.ar 1 UNK -0.0196
22 C15 -3.7614 -1.0441 -2.1188 C.ar 1 UNK -0.0580
23 C16 2.7894 -0.6755 0.1471 C.ar 1 UNK 0.1219
24 C17 -3.9878 0.1534 -1.4404 C.ar 1 UNK -0.0199
25 C18 -2.6963 2.7307 0.0078 C.3 1 UNK 0.1463
26 C19 4.0324 1.3078 -0.2732 C.3 1 UNK 0.1463
27 C20 -1.4566 2.7558 0.9179 C.3 1 UNK -0.0106
28 C21 4.3621 1.3037 -1.7756 C.3 1 UNK -0.0106
29 C22 -2.3612 2.5966 -1.4773 C.3 1 UNK -0.0195
30 C23 2.6855 1.9511 0.0548 C.3 1 UNK -0.0195
31 C24 -3.5603 3.9631 0.2638 C.2 1 UNK 0.0847
32 C25 5.1611 1.9738 0.5099 C.2 1 UNK 0.0847
33 C26 -1.7742 2.7651 2.4090 C.3 1 UNK -0.0613
34 C27 5.6424 0.5576 -2.1340 C.3 1 UNK -0.0613
35 H -0.5655 -3.7038 -1.7676 H 1 UNK 0.0277
36 H1 -1.9654 -4.3675 -0.8911 H 1 UNK 0.0277
37 H2 -2.5819 -3.5092 1.3583 H 1 UNK 0.0277
38 H3 -1.4654 -2.3505 2.1401 H 1 UNK 0.0277
39 H4 0.8971 -4.7135 -0.0998 H 1 UNK 0.0266
40 H5 -0.1177 -5.9225 -0.8741 H 1 UNK 0.0266
41 H6 -1.2500 -4.6539 2.9802 H 1 UNK 0.0266
42 H7 0.2237 -3.9639 2.2880 H 1 UNK 0.0266
43 H8 0.0401 -6.2280 1.5673 H 1 UNK 0.0265
44 H9 -1.6026 -5.9443 1.0038 H 1 UNK 0.0265
45 H10 -1.8068 -0.2548 1.0689 H 1 UNK 0.0657
46 H11 0.0973 -1.2261 2.0627 H 1 UNK 0.0622
47 H12 0.8557 -2.5344 -1.8593 H 1 UNK 0.0622
48 H13 -2.6543 -2.8398 -2.1357 H 1 UNK 0.0621
49 H14 2.2495 -0.1053 2.1050 H 1 UNK 0.0654
50 H15 3.0077 -1.4134 -1.8171 H 1 UNK 0.0654
51 H16 -4.2892 -1.2572 -2.9797 H 1 UNK 0.0619
52 H17 -4.6832 0.8262 -1.7992 H 1 UNK 0.0654
53 H18 -0.8912 3.6352 0.6901 H 1 UNK 0.0305
54 H19 -0.9160 1.8528 0.7250 H 1 UNK 0.0305
55 H20 4.4636 2.3185 -2.0993 H 1 UNK 0.0305
56 H21 3.5606 0.7900 -2.2642 H 1 UNK 0.0305
57 H22 -1.7564 1.7271 -1.6294 H 1 UNK 0.0272
58 H23 -1.8262 3.4645 -1.8020 H 1 UNK 0.0272
59 H24 -3.2664 2.5043 -2.0403 H 1 UNK 0.0272
60 H25 1.9132 1.4672 -0.5058 H 1 UNK 0.0272
61 H26 2.7146 2.9897 -0.2010 H 1 UNK 0.0272
62 H27 2.4857 1.8468 1.1008 H 1 UNK 0.0272
63 H28 -2.3176 3.6541 2.6524 H 1 UNK 0.0231
64 H29 -0.8622 2.7402 2.9681 H 1 UNK 0.0231
65 H30 -2.3657 1.9075 2.6530 H 1 UNK 0.0231
66 H31 6.4771 1.0363 -1.6660 H 1 UNK 0.0231
67 H32 5.7752 0.5667 -3.1957 H 1 UNK 0.0231
68 H33 5.5735 -0.4539 -1.7918 H 1 UNK 0.0231
@<TRIPOS>BOND
1 1 19 1
2 1 25 1
3 2 23 1
4 2 26 1
5 3 31 ar
6 4 31 ar
7 5 32 ar
8 6 32 ar
9 7 8 1
10 7 9 1
11 7 13 1
12 7 14 1
13 8 10 1
14 9 11 1
15 10 12 1
16 11 12 1
17 13 15 ar
18 13 18 ar
19 14 16 ar
20 14 17 ar
21 15 19 ar
22 16 20 ar
23 17 21 ar
24 18 22 ar
25 19 24 ar
26 20 23 ar
27 21 23 ar
28 22 24 ar
29 25 27 1
30 25 29 1
31 25 31 1
32 26 28 1
33 26 30 1
34 26 32 1
35 27 33 1
36 28 34 1
37 8 35 1
38 8 36 1
39 9 37 1
40 9 38 1
41 10 39 1
42 10 40 1
43 11 41 1
44 11 42 1
45 12 43 1
46 12 44 1
47 15 45 1
48 16 46 1
49 17 47 1
50 18 48 1
51 20 49 1
52 21 50 1
53 22 51 1
54 24 52 1
55 27 53 1
56 27 54 1
57 28 55 1
58 28 56 1
59 29 57 1
60 29 58 1
61 29 59 1
62 30 60 1
63 30 61 1
64 30 62 1
65 33 63 1
66 33 64 1
67 33 65 1
68 34 66 1
69 34 67 1
70 34 68 1
@<TRIPOS>MOLECULE
FDBD01622
45 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.6501 -0.9429 -0.2528 S.3 1 UNK -0.1309
2 S1 4.8478 -1.1598 1.9333 S.2 1 UNK -0.1011
3 O 0.5819 3.7029 -0.0517 O.2 1 UNK -0.2731
4 O1 -1.7714 2.6984 2.2693 O.co2 1 UNK -0.5433
5 O2 -3.0730 2.9383 0.4033 O.co2 1 UNK -0.5433
6 O3 4.0054 0.6847 -2.3360 O.2 1 UNK -0.2754
7 N -0.3061 1.5310 -0.2618 N.am 1 UNK -0.2532
8 N1 2.7424 1.2932 -0.4867 N.am 1 UNK -0.3015
9 N2 -4.0611 -1.0867 0.4295 N.ar 1 UNK -0.1998
10 C 0.3443 0.5925 -1.1555 C.3 1 UNK 0.1041
11 C1 1.5108 1.6049 -1.2105 C.3 1 UNK 0.1283
12 C2 0.5551 2.5559 -0.4318 C.2 1 UNK 0.2438
13 C3 -1.4324 1.2602 0.4456 C.2 1 UNK 0.0658
14 C4 -1.8767 -0.0092 0.5924 C.2 1 UNK 0.0277
15 C5 -1.1224 -1.2322 0.0765 C.3 1 UNK 0.0246
16 C6 -3.1296 -0.4027 1.3396 C.3 1 UNK 0.1747
17 C7 -2.1686 2.4192 1.1082 C.2 1 UNK 0.0861
18 C8 3.9016 0.8532 -1.1221 C.2 1 UNK 0.2185
19 C9 5.0588 0.6084 -0.1746 C.3 1 UNK 0.0553
20 C10 -3.9753 -2.4135 0.3120 C.ar 1 UNK 0.1715
21 C11 -4.9517 -0.3503 -0.2387 C.ar 1 UNK 0.1715
22 C12 5.0300 -0.8256 0.2758 C.ar 1 UNK -0.0015
23 C13 -4.8415 -3.0854 -0.5387 C.ar 1 UNK 0.0021
24 C14 -5.8428 -0.9687 -1.1042 C.ar 1 UNK 0.0021
25 C15 -5.7836 -2.3510 -1.2524 C.ar 1 UNK -0.0506
26 C16 5.1352 -1.9436 -0.4964 C.ar 1 UNK -0.0511
27 C17 5.0645 -3.1265 0.2947 C.ar 1 UNK -0.0545
28 C18 4.9084 -2.8447 1.6340 C.ar 1 UNK -0.0241
29 H 2.7530 1.3988 0.4921 H 1 UNK 0.1495
30 H1 -0.0581 0.2093 -2.0699 H 1 UNK 0.0644
31 H2 1.9857 1.8372 -2.1407 H 1 UNK 0.0622
32 H3 -1.2043 -2.0088 0.8080 H 1 UNK 0.0425
33 H4 -1.5682 -1.4926 -0.8607 H 1 UNK 0.0425
34 H5 -2.8716 -1.0603 2.1433 H 1 UNK 0.1083
35 H6 -3.5989 0.4768 1.7284 H 1 UNK 0.1083
36 H7 4.9690 1.2528 0.6749 H 1 UNK 0.0412
37 H8 5.9831 0.8112 -0.6740 H 1 UNK 0.0412
38 H9 -3.2681 -2.9371 0.8512 H 1 UNK 0.1376
39 H10 -4.9774 0.6736 -0.1123 H 1 UNK 0.1376
40 H11 -4.7880 -4.1110 -0.6402 H 1 UNK 0.0677
41 H12 -6.5369 -0.4134 -1.6285 H 1 UNK 0.0677
42 H13 -6.4374 -2.8308 -1.8907 H 1 UNK 0.0621
43 H14 5.2511 -1.9346 -1.5218 H 1 UNK 0.0626
44 H15 5.1233 -4.0821 -0.0904 H 1 UNK 0.0623
45 H16 4.8365 -3.5643 2.3703 H 1 UNK 0.0693
@<TRIPOS>BOND
1 1 10 1
2 1 15 1
3 2 22 ar
4 2 28 ar
5 3 12 2
6 4 17 ar
7 5 17 ar
8 6 18 2
9 7 10 1
10 7 12 am
11 7 13 1
12 8 11 1
13 8 18 am
14 9 16 1
15 9 20 ar
16 9 21 ar
17 10 11 1
18 11 12 1
19 13 14 2
20 13 17 1
21 14 15 1
22 14 16 1
23 18 19 1
24 19 22 1
25 20 23 ar
26 21 24 ar
27 22 26 ar
28 23 25 ar
29 24 25 ar
30 26 27 ar
31 27 28 ar
32 8 29 1
33 10 30 1
34 11 31 1
35 15 32 1
36 15 33 1
37 16 34 1
38 16 35 1
39 19 36 1
40 19 37 1
41 20 38 1
42 21 39 1
43 23 40 1
44 24 41 1
45 25 42 1
46 26 43 1
47 27 44 1
48 28 45 1
@<TRIPOS>MOLECULE
FDBD01623
40 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 3.4015 1.7659 0.2174 S.2 1 UNK -0.0881
2 O -1.3207 0.6286 -1.8669 O.2 1 UNK -0.2693
3 O1 2.0422 -1.9038 0.5278 O.3 1 UNK -0.4641
4 O2 4.1600 -1.0721 0.8772 O.2 1 UNK -0.2443
5 N -3.2029 -0.9702 -0.3721 N.4 1 UNK 0.2355
6 N1 0.0882 -0.2537 -0.2082 N.am 1 UNK -0.2795
7 C -1.9037 -1.4626 -0.8239 C.3 1 UNK 0.0524
8 C1 -3.0663 -0.2077 0.8596 C.3 1 UNK -0.0332
9 C2 -1.0229 -0.2353 -1.0470 C.2 1 UNK 0.2652
10 C3 -4.4288 0.3048 1.3193 C.3 1 UNK -0.0154
11 C4 -2.0775 -2.2734 -2.1028 C.3 1 UNK -0.0130
12 C5 1.1081 0.7030 -0.1346 C.ar 1 UNK 0.0578
13 C6 0.9303 2.0789 -0.4107 C.ar 1 UNK -0.0214
14 C7 2.3906 0.3838 0.2179 C.ar 1 UNK 0.1176
15 C8 -4.3107 1.1243 2.5951 C.3 1 UNK -0.0605
16 C9 2.1060 2.7801 -0.2572 C.ar 1 UNK -0.0188
17 C10 -0.3501 2.7092 -0.8153 C.3 1 UNK -0.0374
18 C11 2.9620 -0.8787 0.5658 C.2 1 UNK 0.3474
19 C12 2.4947 -3.2211 0.8588 C.3 1 UNK 0.0820
20 H -3.8224 -1.7636 -0.2073 H 1 UNK 0.2021
21 H1 -3.5904 -0.3610 -1.0926 H 1 UNK 0.2021
22 H2 0.1653 -1.0240 0.4000 H 1 UNK 0.1550
23 H3 -1.4495 -2.1110 -0.1040 H 1 UNK 0.0946
24 H4 -2.4153 0.6243 0.6894 H 1 UNK 0.0814
25 H5 -2.6590 -0.8425 1.6186 H 1 UNK 0.0814
26 H6 -5.0723 -0.5307 1.5003 H 1 UNK 0.0314
27 H7 -4.8296 0.9327 0.5511 H 1 UNK 0.0314
28 H8 -2.5308 -1.6613 -2.8543 H 1 UNK 0.0289
29 H9 -2.7028 -3.1192 -1.9067 H 1 UNK 0.0289
30 H10 -1.1209 -2.6089 -2.4452 H 1 UNK 0.0289
31 H11 -3.9109 0.5123 3.3764 H 1 UNK 0.0232
32 H12 -5.2783 1.4807 2.8810 H 1 UNK 0.0232
33 H13 -3.6599 1.9565 2.4255 H 1 UNK 0.0232
34 H14 2.1955 3.7968 -0.4102 H 1 UNK 0.0697
35 H15 -1.1149 1.9626 -0.8657 H 1 UNK 0.0278
36 H16 -0.2346 3.1668 -1.7756 H 1 UNK 0.0278
37 H17 -0.6244 3.4528 -0.0965 H 1 UNK 0.0278
38 H18 1.6772 -3.9077 0.7865 H 1 UNK 0.0661
39 H19 2.8775 -3.2262 1.8580 H 1 UNK 0.0661
40 H20 3.2676 -3.5140 0.1793 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 14 ar
2 1 16 ar
3 2 9 2
4 3 18 1
5 3 19 1
6 4 18 2
7 5 7 1
8 5 8 1
9 6 9 am
10 6 12 1
11 7 9 1
12 7 11 1
13 8 10 1
14 10 15 1
15 12 13 ar
16 12 14 ar
17 13 16 ar
18 13 17 1
19 14 18 1
20 5 20 1
21 5 21 1
22 6 22 1
23 7 23 1
24 8 24 1
25 8 25 1
26 10 26 1
27 10 27 1
28 11 28 1
29 11 29 1
30 11 30 1
31 15 31 1
32 15 32 1
33 15 33 1
34 16 34 1
35 17 35 1
36 17 36 1
37 17 37 1
38 19 38 1
39 19 39 1
40 19 40 1
@<TRIPOS>MOLECULE
FDBD01624
29 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.1223 2.1950 0.9683 O.3 1 UNK -0.3856
2 O1 1.5547 -1.7334 0.1485 O.2 1 UNK -0.2855
3 O2 4.5655 1.3293 0.4308 O.2 1 UNK -0.2513
4 N -3.1804 -0.8647 0.0634 N.pl3 1 UNK -0.3298
5 N1 2.0087 0.8598 -0.4720 N.2 1 UNK -0.1754
6 N2 2.9268 -0.1227 -0.3404 N.am 1 UNK -0.1903
7 N3 5.0133 -0.9114 0.2007 N.am 1 UNK -0.3120
8 C -2.9316 1.4632 -0.2385 C.3 1 UNK 0.0975
9 C1 -3.9542 0.3158 -0.3180 C.3 1 UNK 0.0421
10 C2 -1.5934 0.7747 -0.2134 C.2 1 UNK 0.0057
11 C3 -1.8184 -0.6395 0.0223 C.2 1 UNK 0.0390
12 C4 -0.3936 1.3329 -0.3916 C.2 1 UNK -0.0236
13 C5 -0.8035 -1.5032 0.1464 C.2 1 UNK 0.0086
14 C6 -3.8420 -2.1469 0.1577 C.3 1 UNK 0.0008
15 C7 0.7942 0.4565 -0.3013 C.2 1 UNK 0.1289
16 C8 0.5836 -1.0041 0.0158 C.2 1 UNK 0.2074
17 C9 4.1925 0.1986 0.1214 C.2 1 UNK 0.3165
18 H -3.9859 2.6361 0.9459 H 1 UNK 0.2103
19 H1 2.6996 -1.0529 -0.5693 H 1 UNK 0.1788
20 H2 5.9411 -0.8160 0.5158 H 1 UNK 0.1465
21 H3 4.6699 -1.7971 -0.0580 H 1 UNK 0.1465
22 H4 -3.0224 2.1529 -1.0515 H 1 UNK 0.0660
23 H5 -4.7635 0.4780 0.3630 H 1 UNK 0.0492
24 H6 -4.4004 0.2242 -1.2862 H 1 UNK 0.0492
25 H7 -0.2984 2.3420 -0.5858 H 1 UNK 0.0645
26 H8 -0.9855 -2.5022 0.3304 H 1 UNK 0.0675
27 H9 -4.9020 -2.0013 0.1693 H 1 UNK 0.0428
28 H10 -3.5396 -2.6389 1.0585 H 1 UNK 0.0428
29 H11 -3.5740 -2.7494 -0.6850 H 1 UNK 0.0428
@<TRIPOS>BOND
1 1 8 1
2 2 16 2
3 3 17 2
4 4 9 1
5 4 11 1
6 4 14 1
7 5 6 1
8 5 15 2
9 6 17 am
10 7 17 am
11 8 9 1
12 8 10 1
13 10 11 1
14 10 12 2
15 11 13 2
16 12 15 1
17 13 16 1
18 15 16 1
19 1 18 1
20 6 19 1
21 7 20 1
22 7 21 1
23 8 22 1
24 9 23 1
25 9 24 1
26 12 25 1
27 13 26 1
28 14 27 1
29 14 28 1
30 14 29 1
@<TRIPOS>MOLECULE
FDBD01625
54 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -2.2326 0.4839 1.8181 S.3 1 UNK -0.1427
2 S1 4.3867 2.3384 0.6293 S.3 1 UNK -0.1252
3 N -5.3149 1.7303 -0.4924 N.4 1 UNK 0.2315
4 C -1.2025 -0.0165 0.3741 C.3 1 UNK 0.0553
5 C1 0.1711 0.5615 0.4364 C.ar 1 UNK -0.0301
6 C2 -1.2389 -1.5242 0.1105 C.ar 1 UNK -0.0301
7 C3 -3.8308 0.4710 0.9823 C.3 1 UNK 0.0348
8 C4 -4.0186 1.7518 0.1787 C.3 1 UNK -0.0232
9 C5 0.5610 1.5340 -0.4844 C.ar 1 UNK -0.0562
10 C6 1.0655 0.1300 1.4160 C.ar 1 UNK -0.0562
11 C7 2.7396 1.6436 0.5538 C.ar 1 UNK 0.0079
12 C8 -1.2244 -2.4200 1.1798 C.ar 1 UNK -0.0572
13 C9 -1.2862 -2.0024 -1.1991 C.ar 1 UNK -0.0572
14 C10 1.8452 2.0751 -0.4257 C.ar 1 UNK -0.0480
15 C11 2.3498 0.6712 1.4748 C.ar 1 UNK -0.0480
16 C12 5.0663 0.3832 -1.2477 C.3 1 UNK -0.0439
17 C13 5.0396 1.8924 -1.0066 C.3 1 UNK -0.0017
18 C14 5.9666 -0.3799 -0.2724 C.3 1 UNK -0.0552
19 C15 -1.2572 -3.7936 0.9393 C.ar 1 UNK -0.0615
20 C16 -1.3191 -3.3759 -1.4395 C.ar 1 UNK -0.0615
21 C17 -5.7343 3.0875 -0.8434 C.3 1 UNK -0.0433
22 C18 -5.2601 0.8891 -1.6886 C.3 1 UNK -0.0433
23 C19 -1.3047 -4.2716 -0.3703 C.ar 1 UNK -0.0617
24 C20 6.0330 -1.8587 -0.6228 C.3 1 UNK -0.0653
25 H -6.0016 1.3353 0.1501 H 1 UNK 0.2028
26 H1 -1.6524 0.4168 -0.4947 H 1 UNK 0.0510
27 H2 -4.6099 0.3947 1.7118 H 1 UNK 0.0429
28 H3 -3.8683 -0.3658 0.3166 H 1 UNK 0.0429
29 H4 -3.9737 2.5939 0.8373 H 1 UNK 0.0822
30 H5 -3.2429 1.8251 -0.5546 H 1 UNK 0.0822
31 H6 -0.1008 1.8532 -1.2091 H 1 UNK 0.0621
32 H7 0.7771 -0.5896 2.0972 H 1 UNK 0.0621
33 H8 -1.1894 -2.0665 2.1487 H 1 UNK 0.0621
34 H9 -1.2969 -1.3398 -1.9902 H 1 UNK 0.0621
35 H10 2.1336 2.7947 -1.1069 H 1 UNK 0.0629
36 H11 3.0115 0.3522 2.1996 H 1 UNK 0.0629
37 H12 5.4191 0.2062 -2.2422 H 1 UNK 0.0273
38 H13 4.0692 0.0250 -1.0985 H 1 UNK 0.0273
39 H14 6.0378 2.2687 -1.0895 H 1 UNK 0.0380
40 H15 4.3887 2.3221 -1.7391 H 1 UNK 0.0380
41 H16 5.5763 -0.2736 0.7182 H 1 UNK 0.0263
42 H17 6.9543 0.0268 -0.3358 H 1 UNK 0.0263
43 H18 -1.2463 -4.4563 1.7303 H 1 UNK 0.0618
44 H19 -1.3541 -3.7295 -2.4084 H 1 UNK 0.0618
45 H20 -5.0236 3.5172 -1.5180 H 1 UNK 0.0777
46 H21 -5.7904 3.6840 0.0431 H 1 UNK 0.0777
47 H22 -6.6956 3.0538 -1.3120 H 1 UNK 0.0777
48 H23 -4.5431 1.2902 -2.3742 H 1 UNK 0.0777
49 H24 -6.2238 0.8663 -2.1531 H 1 UNK 0.0777
50 H25 -4.9733 -0.1043 -1.4132 H 1 UNK 0.0777
51 H26 -1.3292 -5.2879 -0.5481 H 1 UNK 0.0618
52 H27 5.0526 -2.2834 -0.5646 H 1 UNK 0.0230
53 H28 6.6802 -2.3598 0.0663 H 1 UNK 0.0230
54 H29 6.4129 -1.9731 -1.6165 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 4 1
2 1 7 1
3 2 11 1
4 2 17 1
5 3 8 1
6 3 21 1
7 3 22 1
8 4 5 1
9 4 6 1
10 5 9 ar
11 5 10 ar
12 6 12 ar
13 6 13 ar
14 7 8 1
15 9 14 ar
16 10 15 ar
17 11 14 ar
18 11 15 ar
19 12 19 ar
20 13 20 ar
21 16 17 1
22 16 18 1
23 18 24 1
24 19 23 ar
25 20 23 ar
26 3 25 1
27 4 26 1
28 7 27 1
29 7 28 1
30 8 29 1
31 8 30 1
32 9 31 1
33 10 32 1
34 12 33 1
35 13 34 1
36 14 35 1
37 15 36 1
38 16 37 1
39 16 38 1
40 17 39 1
41 17 40 1
42 18 41 1
43 18 42 1
44 19 43 1
45 20 44 1
46 21 45 1
47 21 46 1
48 21 47 1
49 22 48 1
50 22 49 1
51 22 50 1
52 23 51 1
53 24 52 1
54 24 53 1
55 24 54 1
@<TRIPOS>MOLECULE
FDBD01626
55 58 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.8590 1.6621 1.1047 O.3 1 UNK -0.3880
2 O1 6.4301 -1.9350 -0.2647 O.2 1 UNK -0.2927
3 O2 -6.6085 -2.2981 -0.6054 O.co2 1 UNK -0.5498
4 O3 -4.6685 -3.0410 0.3131 O.co2 1 UNK -0.5498
5 C -1.4951 1.1636 0.6237 C.3 1 UNK 0.0001
6 C1 -0.8021 0.8109 -0.7159 C.3 1 UNK -0.0264
7 C2 0.7141 1.0526 -0.6728 C.3 1 UNK -0.0156
8 C3 -2.9900 0.9306 0.2427 C.3 1 UNK 0.0721
9 C4 1.3152 0.1324 0.4388 C.3 1 UNK -0.0251
10 C5 -0.9046 0.2634 1.7236 C.3 1 UNK -0.0444
11 C6 -1.6411 1.5572 -1.7499 C.3 1 UNK -0.0465
12 C7 0.6311 0.3800 1.8059 C.3 1 UNK -0.0483
13 C8 -3.0789 1.4966 -1.2005 C.3 1 UNK -0.0232
14 C9 2.8857 0.1876 0.4514 C.3 1 UNK -0.0032
15 C10 -1.3005 2.6493 1.0522 C.3 1 UNK -0.0567
16 C11 -3.4586 -0.5295 0.2822 C.3 1 UNK -0.0184
17 C12 1.3979 0.8029 -1.9907 C.2 1 UNK -0.0801
18 C13 3.4027 -0.1828 -0.9473 C.2 1 UNK -0.0382
19 C14 3.4332 -0.8403 1.4778 C.3 1 UNK -0.0363
20 C15 3.4035 1.5981 0.8193 C.3 1 UNK -0.0553
21 C16 2.6069 0.2343 -2.0933 C.2 1 UNK -0.0616
22 C17 -4.9023 -0.6856 -0.1644 C.3 1 UNK -0.0106
23 C18 4.9394 -1.0476 1.3814 C.3 1 UNK 0.0107
24 C19 4.5285 -0.8862 -1.1559 C.2 1 UNK -0.0155
25 C20 5.3732 -1.3507 -0.0301 C.2 1 UNK 0.1564
26 C21 -5.3523 -2.1249 -0.1260 C.2 1 UNK 0.0418
27 H -3.5977 2.5962 1.1102 H 1 UNK 0.2102
28 H1 -0.7903 -0.2279 -0.9721 H 1 UNK 0.0313
29 H2 0.8824 2.0865 -0.4547 H 1 UNK 0.0349
30 H3 1.0900 -0.8872 0.2050 H 1 UNK 0.0315
31 H4 -1.1627 -0.7534 1.5128 H 1 UNK 0.0272
32 H5 -1.3100 0.5802 2.6618 H 1 UNK 0.0272
33 H6 -1.5806 1.0762 -2.7038 H 1 UNK 0.0269
34 H7 -1.3047 2.5623 -1.8965 H 1 UNK 0.0269
35 H8 0.8836 1.3634 2.1436 H 1 UNK 0.0269
36 H9 0.9795 -0.3691 2.4859 H 1 UNK 0.0269
37 H10 -3.5080 2.4767 -1.1850 H 1 UNK 0.0293
38 H11 -3.6971 0.8772 -1.8162 H 1 UNK 0.0293
39 H12 -1.7051 3.2935 0.2997 H 1 UNK 0.0236
40 H13 -0.2568 2.8522 1.1719 H 1 UNK 0.0236
41 H14 -1.8061 2.8223 1.9792 H 1 UNK 0.0236
42 H15 -3.3676 -0.8928 1.2845 H 1 UNK 0.0297
43 H16 -2.8453 -1.0878 -0.3939 H 1 UNK 0.0297
44 H17 0.9120 1.0832 -2.8569 H 1 UNK 0.0575
45 H18 2.9499 -1.7797 1.3079 H 1 UNK 0.0278
46 H19 3.2295 -0.4516 2.4537 H 1 UNK 0.0278
47 H20 3.0288 2.3107 0.1145 H 1 UNK 0.0238
48 H21 4.4732 1.6025 0.7965 H 1 UNK 0.0238
49 H22 3.0666 1.8568 1.8014 H 1 UNK 0.0238
50 H23 2.9958 0.0835 -3.0373 H 1 UNK 0.0617
51 H24 -4.9956 -0.3209 -1.1660 H 1 UNK 0.0326
52 H25 -5.5191 -0.1280 0.5091 H 1 UNK 0.0326
53 H26 5.2176 -1.8657 2.0125 H 1 UNK 0.0345
54 H27 5.4202 -0.1430 1.6903 H 1 UNK 0.0345
55 H28 4.8117 -1.1083 -2.1231 H 1 UNK 0.0655
@<TRIPOS>BOND
1 1 8 1
2 2 25 2
3 3 26 ar
4 4 26 ar
5 5 6 1
6 5 8 1
7 5 10 1
8 5 15 1
9 6 7 1
10 6 11 1
11 7 9 1
12 7 17 1
13 8 13 1
14 8 16 1
15 9 12 1
16 9 14 1
17 10 12 1
18 11 13 1
19 14 18 1
20 14 19 1
21 14 20 1
22 16 22 1
23 17 21 2
24 18 21 1
25 18 24 2
26 19 23 1
27 22 26 1
28 23 25 1
29 24 25 1
30 1 27 1
31 6 28 1
32 7 29 1
33 9 30 1
34 10 31 1
35 10 32 1
36 11 33 1
37 11 34 1
38 12 35 1
39 12 36 1
40 13 37 1
41 13 38 1
42 15 39 1
43 15 40 1
44 15 41 1
45 16 42 1
46 16 43 1
47 17 44 1
48 19 45 1
49 19 46 1
50 20 47 1
51 20 48 1
52 20 49 1
53 21 50 1
54 22 51 1
55 22 52 1
56 23 53 1
57 23 54 1
58 24 55 1
@<TRIPOS>MOLECULE
FDBD01627
50 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 3.2785 1.8122 0.9693 N.4 1 UNK 0.2311
2 C -0.3822 0.1787 -0.7871 C.3 1 UNK 0.0102
3 C1 0.7302 1.1352 -0.3299 C.3 1 UNK -0.0348
4 C2 2.0864 0.8516 -0.9972 C.3 1 UNK -0.0028
5 C3 -0.0377 -1.2749 -0.5102 C.ar 1 UNK -0.0368
6 C4 -1.7611 0.6771 -0.3643 C.ar 1 UNK -0.0368
7 C5 -0.0854 -1.8429 0.7727 C.ar 1 UNK -0.0433
8 C6 -2.4787 0.2959 0.7868 C.ar 1 UNK -0.0433
9 C7 3.1661 1.8267 -0.4857 C.3 1 UNK -0.0298
10 C8 -0.5799 -1.0573 1.9534 C.3 1 UNK -0.0234
11 C9 -2.0596 -0.7314 1.8147 C.3 1 UNK -0.0234
12 C10 2.0057 0.9531 -2.5246 C.3 1 UNK -0.0576
13 C11 0.4014 -2.0768 -1.5832 C.ar 1 UNK -0.0577
14 C12 -2.3407 1.6495 -1.2185 C.ar 1 UNK -0.0577
15 C13 0.2992 -3.1835 0.9560 C.ar 1 UNK -0.0583
16 C14 -3.7541 0.8689 1.0116 C.ar 1 UNK -0.0583
17 C15 0.7778 -3.4059 -1.3903 C.ar 1 UNK -0.0615
18 C16 -3.5916 2.2105 -0.9682 C.ar 1 UNK -0.0615
19 C17 0.7282 -3.9597 -0.1182 C.ar 1 UNK -0.0615
20 C18 -4.3036 1.8153 0.1502 C.ar 1 UNK -0.0615
21 C19 4.2754 2.7853 1.4178 C.3 1 UNK -0.0433
22 C20 3.6258 0.4724 1.4451 C.3 1 UNK -0.0433
23 H 2.3735 2.0710 1.3623 H 1 UNK 0.2028
24 H1 -0.4485 0.1895 -1.8550 H 1 UNK 0.0397
25 H2 0.8461 1.0400 0.7295 H 1 UNK 0.0279
26 H3 0.4363 2.1237 -0.6153 H 1 UNK 0.0279
27 H4 2.3526 -0.1511 -0.7351 H 1 UNK 0.0350
28 H5 4.1094 1.5478 -0.9068 H 1 UNK 0.0817
29 H6 2.8832 2.8148 -0.7831 H 1 UNK 0.0817
30 H7 -0.0261 -0.1444 2.0222 H 1 UNK 0.0316
31 H8 -0.4435 -1.6478 2.8352 H 1 UNK 0.0316
32 H9 -2.5628 -1.6441 1.5725 H 1 UNK 0.0316
33 H10 -2.3186 -0.2851 2.7520 H 1 UNK 0.0316
34 H11 1.7400 1.9517 -2.8021 H 1 UNK 0.0234
35 H12 1.2646 0.2726 -2.8886 H 1 UNK 0.0234
36 H13 2.9562 0.7058 -2.9492 H 1 UNK 0.0234
37 H14 0.4453 -1.6719 -2.5314 H 1 UNK 0.0621
38 H15 -1.8177 1.9524 -2.0550 H 1 UNK 0.0621
39 H16 0.2630 -3.5981 1.9003 H 1 UNK 0.0620
40 H17 -4.2940 0.5756 1.8408 H 1 UNK 0.0620
41 H18 1.0923 -3.9760 -2.1910 H 1 UNK 0.0618
42 H19 -3.9837 2.9152 -1.6121 H 1 UNK 0.0618
43 H20 1.0078 -4.9418 0.0309 H 1 UNK 0.0618
44 H21 -5.2336 2.2182 0.3445 H 1 UNK 0.0618
45 H22 5.2321 2.5279 1.0136 H 1 UNK 0.0777
46 H23 4.3259 2.7774 2.4866 H 1 UNK 0.0777
47 H24 3.9970 3.7621 1.0811 H 1 UNK 0.0777
48 H25 4.5742 0.1852 1.0413 H 1 UNK 0.0777
49 H26 2.8776 -0.2237 1.1281 H 1 UNK 0.0777
50 H27 3.6795 0.4762 2.5137 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 9 1
2 1 21 1
3 1 22 1
4 2 3 1
5 2 5 1
6 2 6 1
7 3 4 1
8 4 9 1
9 4 12 1
10 5 7 ar
11 5 13 ar
12 6 8 ar
13 6 14 ar
14 7 10 1
15 7 15 ar
16 8 11 1
17 8 16 ar
18 10 11 1
19 13 17 ar
20 14 18 ar
21 15 19 ar
22 16 20 ar
23 17 19 ar
24 18 20 ar
25 1 23 1
26 2 24 1
27 3 25 1
28 3 26 1
29 4 27 1
30 9 28 1
31 9 29 1
32 10 30 1
33 10 31 1
34 11 32 1
35 11 33 1
36 12 34 1
37 12 35 1
38 12 36 1
39 13 37 1
40 14 38 1
41 15 39 1
42 16 40 1
43 17 41 1
44 18 42 1
45 19 43 1
46 20 44 1
47 21 45 1
48 21 46 1
49 21 47 1
50 22 48 1
51 22 49 1
52 22 50 1
@<TRIPOS>MOLECULE
FDBD01628
33 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br 0.0803 4.8719 0.0861 Br 1 UNK -0.0423
2 Cl -1.3715 -1.3821 -2.2465 Cl 1 UNK -0.0829
3 S 1.9423 2.3170 -0.2569 S.2 1 UNK -0.0124
4 N 2.2656 -0.3079 0.0469 N.ar 1 UNK -0.1179
5 N1 -0.2993 -1.6152 1.1550 N.2 1 UNK -0.2700
6 N2 3.0942 -2.3278 0.3730 N.ar 1 UNK -0.2191
7 N3 3.9598 -1.6355 -0.4371 N.ar 1 UNK -0.1078
8 C 1.3810 0.7615 0.1157 C.ar 1 UNK 0.2653
9 C1 0.0422 0.7064 0.4579 C.ar 1 UNK 0.0813
10 C2 2.1036 -1.5195 0.6853 C.ar 1 UNK 0.3036
11 C3 -0.7464 -0.5176 0.6520 C.2 1 UNK 0.0817
12 C4 1.0429 -1.7476 1.6948 C.3 1 UNK 0.1443
13 C5 3.4733 -0.4259 -0.5953 C.ar 1 UNK 0.3009
14 C6 -2.1662 -0.5011 0.2108 C.ar 1 UNK 0.0191
15 C7 -0.4844 2.0485 0.5094 C.ar 1 UNK -0.0248
16 C8 0.4371 3.0088 0.1529 C.ar 1 UNK 0.0618
17 C9 4.1211 0.5969 -1.4425 C.3 1 UNK 0.0426
18 C10 -2.5381 -0.8761 -1.0777 C.ar 1 UNK 0.0501
19 C11 -3.1298 -0.0971 1.1315 C.ar 1 UNK -0.0512
20 C12 -3.8827 -0.8470 -1.4479 C.ar 1 UNK -0.0427
21 C13 -4.4744 -0.0679 0.7611 C.ar 1 UNK -0.0611
22 C14 -4.8508 -0.4428 -0.5285 C.ar 1 UNK -0.0603
23 H 3.1962 -3.2616 0.6676 H 1 UNK 0.1947
24 H1 1.1551 -2.7362 2.0884 H 1 UNK 0.0637
25 H2 1.1569 -0.9986 2.4504 H 1 UNK 0.0637
26 H3 -1.4543 2.2674 0.7856 H 1 UNK 0.0643
27 H4 3.5452 1.4983 -1.4167 H 1 UNK 0.0354
28 H5 4.1805 0.2404 -2.4496 H 1 UNK 0.0354
29 H6 5.1066 0.7926 -1.0747 H 1 UNK 0.0354
30 H7 -2.8499 0.1800 2.0854 H 1 UNK 0.0625
31 H8 -4.1613 -1.1245 -2.4020 H 1 UNK 0.0632
32 H9 -5.1906 0.2311 1.4413 H 1 UNK 0.0618
33 H10 -5.8455 -0.4212 -0.8025 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 16 1
2 2 18 1
3 3 8 ar
4 3 16 ar
5 4 8 1
6 4 10 ar
7 4 13 ar
8 5 11 2
9 5 12 1
10 6 7 ar
11 6 10 ar
12 7 13 ar
13 8 9 ar
14 9 11 1
15 9 15 ar
16 10 12 1
17 11 14 1
18 13 17 1
19 14 18 ar
20 14 19 ar
21 15 16 ar
22 18 20 ar
23 19 21 ar
24 20 22 ar
25 21 22 ar
26 6 23 1
27 12 24 1
28 12 25 1
29 15 26 1
30 17 27 1
31 17 28 1
32 17 29 1
33 19 30 1
34 20 31 1
35 21 32 1
36 22 33 1
@<TRIPOS>MOLECULE
FDBD01629
43 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br 3.4870 3.4500 0.3086 Br 1 UNK -0.0484
2 O 2.3389 -2.4492 -0.3922 O.3 1 UNK -0.4943
3 O1 -0.1524 -1.6518 -0.6703 O.2 1 UNK -0.2701
4 N -4.3427 0.0979 -0.0443 N.4 1 UNK 0.2359
5 N1 -0.7044 0.1037 0.7420 N.am 1 UNK -0.3062
6 N2 5.5492 1.0958 -0.1134 N.pl3 1 UNK -0.3570
7 C -2.9340 0.4641 -0.1879 C.3 1 UNK -0.0160
8 C1 -4.8392 0.4843 1.2759 C.3 1 UNK -0.0348
9 C2 -5.1433 0.7250 -1.0952 C.3 1 UNK -0.0348
10 C3 -2.0976 -0.2211 0.8827 C.3 1 UNK 0.0520
11 C4 -6.2820 0.0466 1.4398 C.3 1 UNK -0.0245
12 C5 -4.6224 0.3197 -2.4607 C.3 1 UNK -0.0245
13 C6 0.1672 -0.6503 -0.0352 C.2 1 UNK 0.2478
14 C7 1.5822 -0.1983 -0.0563 C.ar 1 UNK 0.0794
15 C8 2.5943 -1.1198 -0.2334 C.ar 1 UNK 0.1340
16 C9 1.8367 1.1495 0.1042 C.ar 1 UNK -0.0303
17 C10 3.9164 -0.6759 -0.2508 C.ar 1 UNK 0.0025
18 C11 4.1987 0.6808 -0.0907 C.ar 1 UNK 0.0422
19 C12 3.1589 1.5934 0.0868 C.ar 1 UNK 0.0394
20 C13 2.2885 -3.2444 0.7903 C.3 1 UNK 0.0788
21 H -4.4245 -0.9146 -0.1365 H 1 UNK 0.2034
22 H1 -0.3532 0.8923 1.2154 H 1 UNK 0.1492
23 H2 6.2658 0.4328 -0.2402 H 1 UNK 0.1424
24 H3 5.7735 2.0480 -0.0025 H 1 UNK 0.1424
25 H4 -2.8333 1.5248 -0.0892 H 1 UNK 0.0830
26 H5 -2.5898 0.1509 -1.1514 H 1 UNK 0.0830
27 H6 -4.7782 1.5475 1.3795 H 1 UNK 0.0812
28 H7 -4.2423 0.0100 2.0267 H 1 UNK 0.0812
29 H8 -5.0860 1.7889 -0.9962 H 1 UNK 0.0812
30 H9 -6.1595 0.4041 -0.9992 H 1 UNK 0.0812
31 H10 -2.4348 0.0986 1.8466 H 1 UNK 0.0515
32 H11 -2.2110 -1.2796 0.7749 H 1 UNK 0.0515
33 H12 -6.8848 0.5176 0.6916 H 1 UNK 0.0281
34 H13 -6.6325 0.3295 2.4104 H 1 UNK 0.0281
35 H14 -6.3467 -1.0161 1.3330 H 1 UNK 0.0281
36 H15 -3.6059 0.6377 -2.5635 H 1 UNK 0.0281
37 H16 -5.2186 0.7797 -3.2208 H 1 UNK 0.0281
38 H17 -4.6751 -0.7443 -2.5612 H 1 UNK 0.0281
39 H18 1.0611 1.8176 0.2349 H 1 UNK 0.0638
40 H19 4.6858 -1.3511 -0.3821 H 1 UNK 0.0673
41 H20 2.0819 -4.2610 0.5280 H 1 UNK 0.0660
42 H21 1.5161 -2.8781 1.4338 H 1 UNK 0.0660
43 H22 3.2297 -3.1909 1.2965 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 19 1
2 2 15 1
3 2 20 1
4 3 13 2
5 4 7 1
6 4 8 1
7 4 9 1
8 5 10 1
9 5 13 am
10 6 18 1
11 7 10 1
12 8 11 1
13 9 12 1
14 13 14 1
15 14 15 ar
16 14 16 ar
17 15 17 ar
18 16 19 ar
19 17 18 ar
20 18 19 ar
21 4 21 1
22 5 22 1
23 6 23 1
24 6 24 1
25 7 25 1
26 7 26 1
27 8 27 1
28 8 28 1
29 9 29 1
30 9 30 1
31 10 31 1
32 10 32 1
33 11 33 1
34 11 34 1
35 11 35 1
36 12 36 1
37 12 37 1
38 12 38 1
39 16 39 1
40 17 40 1
41 20 41 1
42 20 42 1
43 20 43 1
@<TRIPOS>MOLECULE
FDBD01630
39 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br -3.6026 -3.0136 0.1375 Br 1 UNK -0.0483
2 Br1 -4.8596 2.5020 -0.1898 Br 1 UNK -0.0502
3 N 1.0426 0.0236 -0.4349 N.4 1 UNK 0.2385
4 N1 -0.6784 -1.8916 0.4127 N.pl3 1 UNK -0.3568
5 C 2.4384 0.4257 -0.2729 C.3 1 UNK -0.0208
6 C1 2.8458 0.3109 1.2002 C.3 1 UNK -0.0096
7 C2 3.3365 -0.4394 -1.1639 C.3 1 UNK -0.0096
8 C3 4.3224 0.6500 1.3973 C.3 1 UNK -0.0480
9 C4 4.8123 -0.0987 -0.9641 C.3 1 UNK -0.0480
10 C5 5.2197 -0.2009 0.5030 C.3 1 UNK -0.0527
11 C6 0.1727 0.8426 0.4091 C.3 1 UNK -0.0041
12 C7 0.6391 0.1281 -1.8370 C.3 1 UNK -0.0425
13 C8 -1.2749 0.4542 0.2662 C.ar 1 UNK 0.0198
14 C9 -1.6589 -0.8808 0.2717 C.ar 1 UNK 0.0470
15 C10 -2.2183 1.4652 0.1297 C.ar 1 UNK -0.0377
16 C11 -3.0076 -1.2105 0.1383 C.ar 1 UNK 0.0400
17 C12 -3.5671 1.1355 -0.0037 C.ar 1 UNK 0.0195
18 C13 -3.9617 -0.2024 0.0006 C.ar 1 UNK -0.0320
19 H 0.9519 -0.9499 -0.1441 H 1 UNK 0.2037
20 H1 0.2707 -1.6472 0.5061 H 1 UNK 0.1424
21 H2 -0.9454 -2.8392 0.4173 H 1 UNK 0.1424
22 H3 2.5536 1.4463 -0.5730 H 1 UNK 0.0851
23 H4 2.6711 -0.6910 1.5328 H 1 UNK 0.0320
24 H5 2.2618 1.0058 1.7667 H 1 UNK 0.0320
25 H6 3.0760 -0.2721 -2.1881 H 1 UNK 0.0320
26 H7 3.1882 -1.4651 -0.8976 H 1 UNK 0.0320
27 H8 4.5852 0.4750 2.4197 H 1 UNK 0.0267
28 H9 4.4672 1.6773 1.1354 H 1 UNK 0.0267
29 H10 4.9869 0.9008 -1.3040 H 1 UNK 0.0267
30 H11 5.3960 -0.8002 -1.5228 H 1 UNK 0.0267
31 H12 5.1491 -1.2228 0.8123 H 1 UNK 0.0265
32 H13 6.2229 0.1591 0.5970 H 1 UNK 0.0265
33 H14 0.2849 1.8690 0.1284 H 1 UNK 0.0868
34 H15 0.4586 0.6883 1.4286 H 1 UNK 0.0868
35 H16 0.7283 1.1446 -2.1590 H 1 UNK 0.0778
36 H17 -0.3770 -0.1910 -1.9405 H 1 UNK 0.0778
37 H18 1.2708 -0.4929 -2.4372 H 1 UNK 0.0778
38 H19 -1.9229 2.4540 0.1270 H 1 UNK 0.0634
39 H20 -4.9596 -0.4464 -0.0981 H 1 UNK 0.0640
@<TRIPOS>BOND
1 1 16 1
2 2 17 1
3 3 5 1
4 3 11 1
5 3 12 1
6 4 14 1
7 5 6 1
8 5 7 1
9 6 8 1
10 7 9 1
11 8 10 1
12 9 10 1
13 11 13 1
14 13 14 ar
15 13 15 ar
16 14 16 ar
17 15 17 ar
18 16 18 ar
19 17 18 ar
20 3 19 1
21 4 20 1
22 4 21 1
23 5 22 1
24 6 23 1
25 6 24 1
26 7 25 1
27 7 26 1
28 8 27 1
29 8 28 1
30 9 29 1
31 9 30 1
32 10 31 1
33 10 32 1
34 11 33 1
35 11 34 1
36 12 35 1
37 12 36 1
38 12 37 1
39 15 38 1
40 18 39 1
@<TRIPOS>MOLECULE
FDBD01631
46 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.1849 -0.9634 -0.0734 O.3 1 UNK -0.4260
2 O1 -4.2128 -2.5912 0.3339 O.3 1 UNK -0.4260
3 O2 4.2098 -2.9741 -0.7705 O.2 1 UNK -0.2507
4 O3 -5.2237 -1.1517 -1.2106 O.2 1 UNK -0.2507
5 N -0.9093 2.3569 -0.9955 N.ar 1 UNK -0.2589
6 C 0.0186 1.1039 0.8574 C.3 1 UNK 0.0513
7 C1 1.3839 0.5571 0.6112 C.ar 1 UNK -0.0339
8 C2 -1.1408 0.0919 0.7138 C.ar 1 UNK -0.0339
9 C3 -0.2908 2.4565 0.1765 C.ar 1 UNK 0.0530
10 C4 2.0619 -0.1112 1.6307 C.ar 1 UNK -0.0542
11 C5 -2.2142 0.2203 1.5526 C.ar 1 UNK -0.0542
12 C6 1.9832 0.7150 -0.6384 C.ar 1 UNK -0.0542
13 C7 -1.0314 -0.8791 -0.2444 C.ar 1 UNK -0.0542
14 C8 0.0919 3.5874 0.8288 C.ar 1 UNK -0.0395
15 C9 3.3395 -0.6217 1.4004 C.ar 1 UNK -0.0189
16 C10 -3.2599 -0.6938 1.4233 C.ar 1 UNK -0.0189
17 C11 3.2607 0.2042 -0.8686 C.ar 1 UNK -0.0189
18 C12 -2.0772 -1.7930 -0.3738 C.ar 1 UNK -0.0189
19 C13 3.9388 -0.4640 0.1507 C.ar 1 UNK 0.1316
20 C14 -3.1914 -1.7004 0.4601 C.ar 1 UNK 0.1316
21 C15 -0.2010 4.7871 0.1900 C.ar 1 UNK -0.0586
22 C16 -1.1773 3.5429 -1.5865 C.ar 1 UNK 0.0279
23 C17 -0.8475 4.7731 -1.0410 C.ar 1 UNK -0.0436
24 C18 5.1966 -2.2830 -0.5543 C.2 1 UNK 0.3092
25 C19 -5.2132 -2.1933 -0.5681 C.2 1 UNK 0.3092
26 C20 6.6092 -2.7395 -0.7684 C.3 1 UNK 0.0336
27 C21 -6.2883 -3.2370 -0.6359 C.3 1 UNK 0.0336
28 H 0.0706 1.3230 1.9034 H 1 UNK 0.0461
29 H1 1.6184 -0.2280 2.5552 H 1 UNK 0.0622
30 H2 -2.2491 0.9711 2.2598 H 1 UNK 0.0622
31 H3 1.4816 1.2096 -1.3925 H 1 UNK 0.0622
32 H4 -0.1998 -0.9335 -0.8532 H 1 UNK 0.0622
33 H5 0.5707 3.5566 1.7425 H 1 UNK 0.0636
34 H6 3.8413 -1.1161 2.1546 H 1 UNK 0.0654
35 H7 -4.0843 -0.6253 2.0403 H 1 UNK 0.0654
36 H8 3.7041 0.3207 -1.7932 H 1 UNK 0.0654
37 H9 -2.0265 -2.5376 -1.0865 H 1 UNK 0.0654
38 H10 0.0604 5.6844 0.6277 H 1 UNK 0.0619
39 H11 -1.6570 3.5312 -2.5001 H 1 UNK 0.0829
40 H12 -1.0745 5.6515 -1.5329 H 1 UNK 0.0633
41 H13 7.2826 -1.9505 -0.5059 H 1 UNK 0.0342
42 H14 6.7480 -2.9995 -1.7970 H 1 UNK 0.0342
43 H15 6.8047 -3.5941 -0.1550 H 1 UNK 0.0342
44 H16 -6.0418 -4.0461 0.0194 H 1 UNK 0.0342
45 H17 -6.3685 -3.6019 -1.6386 H 1 UNK 0.0342
46 H18 -7.2216 -2.8076 -0.3369 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 19 1
2 1 24 1
3 2 20 1
4 2 25 1
5 3 24 2
6 4 25 2
7 5 9 ar
8 5 22 ar
9 6 7 1
10 6 8 1
11 6 9 1
12 7 10 ar
13 7 12 ar
14 8 11 ar
15 8 13 ar
16 9 14 ar
17 10 15 ar
18 11 16 ar
19 12 17 ar
20 13 18 ar
21 14 21 ar
22 15 19 ar
23 16 20 ar
24 17 19 ar
25 18 20 ar
26 21 23 ar
27 22 23 ar
28 24 26 1
29 25 27 1
30 6 28 1
31 10 29 1
32 11 30 1
33 12 31 1
34 13 32 1
35 14 33 1
36 15 34 1
37 16 35 1
38 17 36 1
39 18 37 1
40 21 38 1
41 22 39 1
42 23 40 1
43 26 41 1
44 26 42 1
45 26 43 1
46 27 44 1
47 27 45 1
48 27 46 1
@<TRIPOS>MOLECULE
FDBD01632
39 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -2.1574 2.4045 -0.3191 N.4 1 UNK 0.2256
2 C -0.2549 0.8788 -0.2675 C.3 1 UNK 0.0609
3 C1 0.7467 -1.4151 -1.1382 C.3 1 UNK 0.0098
4 C2 -0.2385 0.8258 -1.8340 C.3 1 UNK -0.0335
5 C3 0.3511 -0.5249 -2.3402 C.3 1 UNK -0.0409
6 C4 -1.0637 -0.3589 0.1675 C.ar 1 UNK -0.0281
7 C5 1.2067 0.6361 0.1576 C.ar 1 UNK -0.0281
8 C6 -0.5176 -1.5828 -0.3071 C.ar 1 UNK -0.0358
9 C7 1.7331 -0.5964 -0.3170 C.ar 1 UNK -0.0358
10 C8 -0.8384 2.2152 0.1998 C.3 1 UNK -0.0199
11 C9 -2.2124 -0.3778 0.9519 C.ar 1 UNK -0.0573
12 C10 2.0047 1.4702 0.9337 C.ar 1 UNK -0.0573
13 C11 -1.1135 -2.8008 -0.0037 C.ar 1 UNK -0.0577
14 C12 3.0347 -0.9827 -0.0221 C.ar 1 UNK -0.0577
15 C13 -2.8108 -1.6045 1.2541 C.ar 1 UNK -0.0615
16 C14 3.3144 1.0799 1.2275 C.ar 1 UNK -0.0615
17 C15 -2.2666 -2.8053 0.7802 C.ar 1 UNK -0.0615
18 C16 3.8252 -0.1355 0.7536 C.ar 1 UNK -0.0615
19 C17 -2.7428 3.6741 0.1231 C.3 1 UNK -0.0448
20 H -2.7505 1.6389 0.0009 H 1 UNK 0.2011
21 H1 -2.0967 2.4224 -1.3371 H 1 UNK 0.2011
22 H2 1.1591 -2.3588 -1.4285 H 1 UNK 0.0397
23 H3 0.3611 1.6305 -2.2052 H 1 UNK 0.0279
24 H4 -1.2441 0.9135 -2.1889 H 1 UNK 0.0279
25 H5 -0.3830 -1.0326 -2.9303 H 1 UNK 0.0275
26 H6 1.2207 -0.3280 -2.9318 H 1 UNK 0.0275
27 H7 -0.8776 2.2258 1.2690 H 1 UNK 0.0826
28 H8 -0.2129 3.0058 -0.1587 H 1 UNK 0.0826
29 H9 -2.6177 0.5027 1.3062 H 1 UNK 0.0621
30 H10 1.6345 2.3659 1.2881 H 1 UNK 0.0621
31 H11 -0.7105 -3.6848 -0.3517 H 1 UNK 0.0621
32 H12 3.4091 -1.8791 -0.3703 H 1 UNK 0.0621
33 H13 -3.6644 -1.6258 1.8337 H 1 UNK 0.0618
34 H14 3.9127 1.6950 1.8009 H 1 UNK 0.0618
35 H15 -2.7231 -3.7010 1.0133 H 1 UNK 0.0618
36 H16 4.7949 -0.4061 0.9806 H 1 UNK 0.0618
37 H17 -2.8172 3.6799 1.1905 H 1 UNK 0.0777
38 H18 -3.7180 3.7848 -0.3030 H 1 UNK 0.0777
39 H19 -2.1203 4.4840 -0.1955 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 10 1
2 1 19 1
3 2 4 1
4 2 6 1
5 2 7 1
6 2 10 1
7 3 5 1
8 3 8 1
9 3 9 1
10 4 5 1
11 6 8 ar
12 6 11 ar
13 7 9 ar
14 7 12 ar
15 8 13 ar
16 9 14 ar
17 11 15 ar
18 12 16 ar
19 13 17 ar
20 14 18 ar
21 15 17 ar
22 16 18 ar
23 1 20 1
24 1 21 1
25 3 22 1
26 4 23 1
27 4 24 1
28 5 25 1
29 5 26 1
30 10 27 1
31 10 28 1
32 11 29 1
33 12 30 1
34 13 31 1
35 14 32 1
36 15 33 1
37 16 34 1
38 17 35 1
39 18 36 1
40 19 37 1
41 19 38 1
42 19 39 1
@<TRIPOS>MOLECULE
FDBD01633
93 93 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 O 7.5665 -4.0727 1.1540 O.3 1 UNK -0.3862
2 O1 11.3576 -2.2504 -1.4976 O.2 1 UNK -0.2755
3 O2 1.8765 2.6800 1.1798 O.3 1 UNK -0.4882
4 O3 -0.3011 2.4753 -0.5220 O.3 1 UNK -0.4915
5 O4 13.9824 -5.4933 0.3157 O.2 1 UNK -0.2754
6 O5 5.4250 3.0769 -0.9626 O.3 1 UNK -0.3829
7 N 6.6526 -0.9450 -0.6242 N.4 1 UNK 0.2226
8 N1 12.6599 -2.3794 0.3477 N.am 1 UNK -0.3141
9 N2 15.3199 -4.0198 1.3613 N.am 1 UNK -0.3288
10 C 3.9827 -2.2089 -0.1189 C.3 1 UNK -0.0296
11 C1 5.2451 -2.4320 0.7357 C.3 1 UNK -0.0040
12 C2 6.5009 -2.3291 -0.1510 C.3 1 UNK 0.0024
13 C3 7.7480 -2.7450 0.6525 C.3 1 UNK 0.0982
14 C4 3.8564 -3.3035 -1.2002 C.3 1 UNK -0.0434
15 C5 8.9802 -2.7076 -0.2725 C.3 1 UNK -0.0102
16 C6 10.2848 -2.7977 0.5469 C.3 1 UNK 0.0404
17 C7 2.7399 -2.1866 0.7914 C.3 1 UNK -0.0243
18 C8 10.4326 -4.2095 1.1571 C.3 1 UNK -0.0355
19 C9 3.6926 -4.6959 -0.5598 C.3 1 UNK -0.0624
20 C10 2.6611 -3.0097 -2.1264 C.3 1 UNK -0.0624
21 C11 11.4806 -2.4486 -0.2990 C.2 1 UNK 0.2165
22 C12 1.9076 -0.9557 0.4551 C.ar 1 UNK -0.0434
23 C13 11.5703 -4.2473 2.1953 C.3 1 UNK -0.0620
24 C14 10.6865 -5.2632 0.0613 C.3 1 UNK -0.0620
25 C15 13.8737 -2.1443 -0.4132 C.3 1 UNK 0.0250
26 C16 14.4827 -3.4897 -0.8595 C.3 1 UNK 0.0566
27 C17 2.2547 0.2853 0.9926 C.ar 1 UNK -0.0131
28 C18 0.8009 -1.0632 -0.3898 C.ar 1 UNK -0.0549
29 C19 1.5233 1.4309 0.6627 C.ar 1 UNK 0.1621
30 C20 0.0636 0.0783 -0.7127 C.ar 1 UNK -0.0160
31 C21 13.6184 -4.0927 -1.9852 C.3 1 UNK -0.0500
32 C22 15.8975 -3.2370 -1.4129 C.3 1 UNK -0.0500
33 C23 0.4237 1.3273 -0.1946 C.ar 1 UNK 0.1615
34 C24 14.5711 -4.4241 0.3192 C.2 1 UNK 0.2176
35 C25 3.0761 2.7209 1.9670 C.3 1 UNK 0.0918
36 C26 4.3195 2.4446 1.0980 C.3 1 UNK 0.0049
37 C27 -1.4087 2.2672 -1.4075 C.3 1 UNK 0.0790
38 C28 4.3949 3.4666 -0.0513 C.3 1 UNK 0.0504
39 C29 5.4943 4.0202 -2.0348 C.3 1 UNK 0.0364
40 H 6.7908 -4.0953 1.7360 H 1 UNK 0.2100
41 H1 5.8248 -0.6746 -1.1553 H 1 UNK 0.1998
42 H2 7.4766 -0.8783 -1.2216 H 1 UNK 0.1998
43 H3 6.7616 -0.3221 0.1761 H 1 UNK 0.1998
44 H4 12.6984 -2.4870 1.3255 H 1 UNK 0.1487
45 H5 15.4094 -4.5946 2.1556 H 1 UNK 0.1449
46 H6 15.7784 -3.1491 1.3296 H 1 UNK 0.1449
47 H7 4.0603 -1.2661 -0.6189 H 1 UNK 0.0308
48 H8 5.2044 -3.4034 1.1825 H 1 UNK 0.0323
49 H9 5.2905 -1.6849 1.5003 H 1 UNK 0.0323
50 H10 6.3953 -2.9838 -0.9907 H 1 UNK 0.0876
51 H11 7.8933 -2.0720 1.4715 H 1 UNK 0.0650
52 H12 4.7564 -3.2994 -1.7789 H 1 UNK 0.0298
53 H13 8.9759 -1.7915 -0.8253 H 1 UNK 0.0299
54 H14 8.9349 -3.5447 -0.9375 H 1 UNK 0.0299
55 H15 10.2341 -2.0856 1.3439 H 1 UNK 0.0397
56 H16 3.0453 -2.1454 1.8161 H 1 UNK 0.0316
57 H17 2.1593 -3.0718 0.6360 H 1 UNK 0.0316
58 H18 9.5120 -4.4438 1.6496 H 1 UNK 0.0303
59 H19 2.7957 -4.7170 0.0234 H 1 UNK 0.0232
60 H20 4.5328 -4.8996 0.0706 H 1 UNK 0.0232
61 H21 3.6355 -5.4377 -1.3288 H 1 UNK 0.0232
62 H22 1.7572 -3.0123 -1.5538 H 1 UNK 0.0232
63 H23 2.6047 -3.7618 -2.8854 H 1 UNK 0.0232
64 H24 2.7912 -2.0510 -2.5833 H 1 UNK 0.0232
65 H25 12.4983 -4.0146 1.7161 H 1 UNK 0.0233
66 H26 11.6270 -5.2248 2.6268 H 1 UNK 0.0233
67 H27 11.3757 -3.5288 2.9640 H 1 UNK 0.0233
68 H28 11.6051 -5.0416 -0.4406 H 1 UNK 0.0233
69 H29 9.8817 -5.2458 -0.6436 H 1 UNK 0.0233
70 H30 10.7489 -6.2338 0.5074 H 1 UNK 0.0233
71 H31 14.5793 -1.6206 0.1974 H 1 UNK 0.0472
72 H32 13.6395 -1.5595 -1.2781 H 1 UNK 0.0472
73 H33 3.0567 0.3578 1.6380 H 1 UNK 0.0658
74 H34 0.5291 -1.9817 -0.7738 H 1 UNK 0.0621
75 H35 -0.7533 -0.0001 -1.3384 H 1 UNK 0.0655
76 H36 13.5742 -3.4083 -2.8065 H 1 UNK 0.0240
77 H37 12.6298 -4.2734 -1.6179 H 1 UNK 0.0240
78 H38 14.0515 -5.0148 -2.3123 H 1 UNK 0.0240
79 H39 15.8396 -2.5737 -2.2505 H 1 UNK 0.0240
80 H40 16.3305 -4.1653 -1.7223 H 1 UNK 0.0240
81 H41 16.5053 -2.7965 -0.6504 H 1 UNK 0.0240
82 H42 3.0151 1.9792 2.7358 H 1 UNK 0.0697
83 H43 3.1697 3.6977 2.3937 H 1 UNK 0.0697
84 H44 4.2552 1.4572 0.6908 H 1 UNK 0.0320
85 H45 5.1977 2.5304 1.7032 H 1 UNK 0.0320
86 H46 -1.8955 3.2013 -1.5954 H 1 UNK 0.0660
87 H47 -2.1022 1.5877 -0.9577 H 1 UNK 0.0660
88 H48 -1.0553 1.8572 -2.3305 H 1 UNK 0.0660
89 H49 3.4565 3.4974 -0.5644 H 1 UNK 0.0561
90 H50 4.6143 4.4361 0.3447 H 1 UNK 0.0561
91 H51 6.2653 3.7287 -2.7170 H 1 UNK 0.0523
92 H52 5.7139 4.9910 -1.6421 H 1 UNK 0.0523
93 H53 4.5556 4.0468 -2.5476 H 1 UNK 0.0523
@<TRIPOS>BOND
1 21 2 2
2 3 29 1
3 35 3 1
4 33 4 1
5 4 37 1
6 34 5 2
7 38 6 1
8 6 39 1
9 21 8 am
10 8 25 1
11 34 9 am
12 10 11 1
13 10 14 1
14 17 10 1
15 12 7 1
16 11 12 1
17 12 13 1
18 13 1 1
19 13 15 1
20 14 19 1
21 14 20 1
22 15 16 1
23 16 18 1
24 16 21 1
25 22 17 1
26 18 23 1
27 18 24 1
28 27 22 ar
29 22 28 ar
30 25 26 1
31 26 31 1
32 26 32 1
33 26 34 1
34 29 27 ar
35 30 28 ar
36 29 33 ar
37 33 30 ar
38 36 35 1
39 36 38 1
40 1 40 1
41 7 41 1
42 7 42 1
43 7 43 1
44 8 44 1
45 9 45 1
46 9 46 1
47 10 47 1
48 11 48 1
49 11 49 1
50 12 50 1
51 13 51 1
52 14 52 1
53 15 53 1
54 15 54 1
55 16 55 1
56 17 56 1
57 17 57 1
58 18 58 1
59 19 59 1
60 19 60 1
61 19 61 1
62 20 62 1
63 20 63 1
64 20 64 1
65 23 65 1
66 23 66 1
67 23 67 1
68 24 68 1
69 24 69 1
70 24 70 1
71 25 71 1
72 25 72 1
73 27 73 1
74 28 74 1
75 30 75 1
76 31 76 1
77 31 77 1
78 31 78 1
79 32 79 1
80 32 80 1
81 32 81 1
82 35 82 1
83 35 83 1
84 36 84 1
85 36 85 1
86 37 86 1
87 37 87 1
88 37 88 1
89 38 89 1
90 38 90 1
91 39 91 1
92 39 92 1
93 39 93 1
@<TRIPOS>MOLECULE
FDBD01634
119 128 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -6.5921 7.2900 -0.0689 C.3 1 UNK -0.0603
2 C1 -5.1544 7.8208 1.9322 C.3 1 UNK -0.0603
3 C2 14.8800 8.6235 1.9709 C.3 1 UNK -0.0603
4 C3 16.0618 7.9474 -0.1736 C.3 1 UNK -0.0603
5 C4 0.1387 7.1453 0.2436 C.3 1 UNK 0.0834
6 C5 16.6159 4.5821 -2.3930 C.3 1 UNK 0.0834
7 C6 12.0387 9.8164 -1.0195 C.3 1 UNK -0.0464
8 C7 5.3909 1.4807 -0.1267 C.ar 1 UNK -0.0534
9 C8 -0.4354 0.2045 0.4134 C.ar 1 UNK -0.0519
10 C9 8.0151 2.6351 -0.4318 C.ar 1 UNK -0.0520
11 C10 13.4691 9.2260 -1.0518 C.3 1 UNK -0.0339
12 C11 4.1270 0.8899 -0.0258 C.ar 1 UNK -0.0530
13 C12 0.9568 0.1959 0.2770 C.ar 1 UNK -0.0529
14 C13 9.3180 3.1423 -0.4942 C.ar 1 UNK -0.0357
15 C14 -8.2117 3.4383 -2.2720 C.3 1 UNK -0.0453
16 C15 -6.9359 2.6919 -2.7237 C.3 1 UNK -0.0453
17 C16 11.9850 7.7223 -2.1514 C.3 1 UNK -0.0293
18 C17 4.4358 3.7133 -0.0058 C.ar 1 UNK -0.0443
19 C18 -0.4871 2.6397 0.4020 C.ar 1 UNK -0.0428
20 C19 7.0795 4.8386 0.0111 C.ar 1 UNK -0.0265
21 C20 -6.9931 2.4346 -0.1353 C.3 1 UNK -0.0201
22 C21 -3.4363 0.2828 0.8251 C.ar 1 UNK 0.0293
23 C22 -6.0914 4.6115 -1.1839 C.3 1 UNK 0.0212
24 C23 -5.1535 7.5597 0.4134 C.3 1 UNK -0.0155
25 C24 15.4895 7.4559 1.1695 C.3 1 UNK -0.0155
26 C25 5.5513 2.8728 -0.1027 C.ar 1 UNK -0.0173
27 C26 6.9107 3.4611 -0.1770 C.ar 1 UNK -0.0157
28 C27 -1.1485 1.4087 0.4747 C.ar 1 UNK 0.0023
29 C28 11.1237 8.5847 -1.2164 C.3 1 UNK -0.0136
30 C29 13.1992 7.7177 -1.2096 C.3 1 UNK 0.0271
31 C30 3.0318 1.7464 0.0858 C.ar 1 UNK -0.0083
32 C31 1.5994 1.4329 0.2165 C.ar 1 UNK -0.0083
33 C32 3.1710 3.1311 0.0880 C.ar 1 UNK 0.0335
34 C33 0.9028 2.6362 0.2797 C.ar 1 UNK 0.0335
35 C34 9.4709 4.5133 -0.2889 C.ar 1 UNK 0.0663
36 C35 8.3800 5.3396 -0.0434 C.ar 1 UNK 0.0897
37 C36 -2.6216 1.3995 0.6182 C.ar 1 UNK 0.0889
38 C37 -5.8839 3.0304 0.7549 C.3 1 UNK 0.0844
39 C38 -4.1870 6.4059 0.0502 C.3 1 UNK 0.1357
40 C39 14.5344 6.2379 1.0572 C.3 1 UNK 0.1357
41 C40 11.1192 7.7485 0.0846 C.3 1 UNK 0.0870
42 C41 -4.6723 2.1031 0.7458 C.ar 1 UNK 0.1284
43 C42 10.1837 6.5485 -0.0283 C.ar 1 UNK 0.1291
44 C43 -4.6397 5.1261 0.7163 C.2 1 UNK 0.2412
45 C44 13.0764 6.6514 1.0374 C.2 1 UNK 0.2414
46 C45 -2.2833 7.6707 -0.0486 C.2 1 UNK 0.3839
47 C46 15.9611 4.8554 -0.0756 C.2 1 UNK 0.3839
48 C47 -6.9851 3.3757 -1.3484 C.3 1 UNK -0.0113
49 C48 1.8262 3.8568 0.2019 C.3 1 UNK 0.3002
50 F 1.7560 4.6120 1.3303 F 1 UNK -0.1948
51 F1 1.5685 4.6120 -0.8989 F 1 UNK -0.1948
52 N -4.6926 0.7674 0.9025 N.ar 1 UNK -0.3462
53 N1 10.5735 5.2828 -0.2773 N.ar 1 UNK -0.3403
54 N2 8.8444 6.5922 0.1109 N.ar 1 UNK -0.2305
55 N3 -3.4004 2.4936 0.5697 N.ar 1 UNK -0.2306
56 N4 -2.8483 6.6879 0.5411 N.2 1 UNK -0.2035
57 N5 14.7922 5.3717 -0.0796 N.2 1 UNK -0.2035
58 N6 -5.5250 4.2926 0.1154 N.am 1 UNK -0.2891
59 N7 12.5048 7.3215 0.0046 N.am 1 UNK -0.2864
60 O -4.1696 4.8691 1.8138 O.2 1 UNK -0.2732
61 O1 12.4041 6.3585 2.0147 O.2 1 UNK -0.2732
62 O2 -2.8109 8.3552 -0.9572 O.2 1 UNK -0.4658
63 O3 16.8241 5.0482 0.8131 O.2 1 UNK -0.4658
64 O4 -0.9866 8.0038 0.3478 O.2 1 UNK -0.4532
65 O5 16.2986 4.0281 -1.1314 O.2 1 UNK -0.4532
66 H -7.2199 8.1122 0.2044 H 1 UNK 0.0233
67 H1 -6.9590 6.3941 0.3868 H 1 UNK 0.0233
68 H2 -6.5962 7.1764 -1.1328 H 1 UNK 0.0233
69 H3 -5.8288 8.6208 2.1562 H 1 UNK 0.0233
70 H4 -4.1676 8.0869 2.2489 H 1 UNK 0.0233
71 H5 -5.4675 6.9360 2.4460 H 1 UNK 0.0233
72 H6 15.5811 9.4306 2.0143 H 1 UNK 0.0233
73 H7 14.6528 8.2946 2.9634 H 1 UNK 0.0233
74 H8 13.9831 8.9556 1.4911 H 1 UNK 0.0233
75 H9 16.7056 8.7846 -0.0020 H 1 UNK 0.0233
76 H10 15.2591 8.2408 -0.8174 H 1 UNK 0.0233
77 H11 16.6182 7.1581 -0.6344 H 1 UNK 0.0233
78 H12 1.0063 7.6474 0.6179 H 1 UNK 0.0661
79 H13 0.2933 6.8828 -0.7821 H 1 UNK 0.0661
80 H14 -0.0350 6.2584 0.8165 H 1 UNK 0.0661
81 H15 16.8492 3.7953 -3.0796 H 1 UNK 0.0661
82 H16 17.4602 5.2320 -2.2950 H 1 UNK 0.0661
83 H17 15.7783 5.1383 -2.7592 H 1 UNK 0.0661
84 H18 11.9007 10.5236 -1.8106 H 1 UNK 0.0269
85 H19 11.8305 10.3445 -0.1125 H 1 UNK 0.0269
86 H20 6.2235 0.8783 -0.2209 H 1 UNK 0.0624
87 H21 -0.9454 -0.6909 0.4698 H 1 UNK 0.0624
88 H22 7.8627 1.6248 -0.5774 H 1 UNK 0.0624
89 H23 13.9940 9.4325 -0.1426 H 1 UNK 0.0283
90 H24 14.0834 9.6344 -1.8269 H 1 UNK 0.0283
91 H25 4.0099 -0.1354 -0.0336 H 1 UNK 0.0624
92 H26 1.4863 -0.6883 0.2234 H 1 UNK 0.0624
93 H27 10.1274 2.5307 -0.6832 H 1 UNK 0.0639
94 H28 -9.0956 2.8877 -2.0264 H 1 UNK 0.0271
95 H29 -8.8145 4.2231 -2.6789 H 1 UNK 0.0271
96 H30 -6.3250 3.0985 -3.5024 H 1 UNK 0.0271
97 H31 -6.7193 1.7033 -3.0710 H 1 UNK 0.0271
98 H32 12.1839 8.1914 -3.0923 H 1 UNK 0.0286
99 H33 11.5926 6.7808 -2.4746 H 1 UNK 0.0286
100 H34 4.5463 4.7394 -0.0038 H 1 UNK 0.0628
101 H35 -1.0134 3.5267 0.4379 H 1 UNK 0.0629
102 H36 6.2729 5.4589 0.1834 H 1 UNK 0.0645
103 H37 -7.9402 2.4529 0.3623 H 1 UNK 0.0293
104 H38 -6.8309 1.4081 -0.3901 H 1 UNK 0.0293
105 H39 -3.1397 -0.7027 0.9022 H 1 UNK 0.0829
106 H40 -6.6574 5.5194 -1.1657 H 1 UNK 0.0470
107 H41 -5.3861 4.7842 -1.9698 H 1 UNK 0.0470
108 H42 -4.7942 8.4303 -0.0945 H 1 UNK 0.0321
109 H43 16.3228 7.0759 1.7228 H 1 UNK 0.0321
110 H44 10.1340 8.8481 -1.5263 H 1 UNK 0.0324
111 H45 14.0699 7.1522 -1.4684 H 1 UNK 0.0501
112 H46 -6.2021 3.1589 1.7684 H 1 UNK 0.0581
113 H47 -4.1843 6.3082 -1.0153 H 1 UNK 0.0646
114 H48 14.7412 5.6735 1.9424 H 1 UNK 0.0646
115 H49 10.8026 8.2454 0.9777 H 1 UNK 0.0584
116 H50 -5.5013 0.2259 1.0511 H 1 UNK 0.1666
117 H51 11.4977 4.9770 -0.4241 H 1 UNK 0.1671
118 H52 -3.6799 8.1587 -1.2472 H 1 UNK 0.2969
119 H53 16.6294 5.6030 1.5427 H 1 UNK 0.2969
@<TRIPOS>BOND
1 11 7 1
2 8 12 ar
3 13 9 ar
4 14 10 ar
5 16 15 1
6 24 1 1
7 24 2 1
8 25 3 1
9 25 4 1
10 26 8 ar
11 26 18 ar
12 27 10 ar
13 20 27 ar
14 27 26 1
15 28 9 ar
16 19 28 ar
17 29 7 1
18 29 17 1
19 30 11 1
20 30 17 1
21 12 31 ar
22 32 13 ar
23 31 32 1
24 18 33 ar
25 33 31 ar
26 34 19 ar
27 34 32 ar
28 35 14 ar
29 36 20 ar
30 36 35 ar
31 37 22 ar
32 28 37 1
33 38 21 1
34 42 38 1
35 39 24 1
36 39 56 1
37 40 25 1
38 57 40 1
39 41 29 1
40 41 43 1
41 44 39 1
42 40 45 1
43 46 62 1
44 47 63 1
45 48 15 1
46 48 16 1
47 21 48 1
48 23 48 1
49 33 49 1
50 49 34 1
51 49 50 1
52 49 51 1
53 22 52 ar
54 42 52 ar
55 53 35 ar
56 43 53 ar
57 54 36 ar
58 43 54 ar
59 37 55 ar
60 55 42 ar
61 56 46 2
62 47 57 2
63 58 23 1
64 38 58 1
65 58 44 am
66 59 30 1
67 59 41 1
68 45 59 am
69 44 60 2
70 45 61 2
71 64 5 1
72 46 64 1
73 65 6 1
74 65 47 1
75 1 66 1
76 1 67 1
77 1 68 1
78 2 69 1
79 2 70 1
80 2 71 1
81 3 72 1
82 3 73 1
83 3 74 1
84 4 75 1
85 4 76 1
86 4 77 1
87 5 78 1
88 5 79 1
89 5 80 1
90 6 81 1
91 6 82 1
92 6 83 1
93 7 84 1
94 7 85 1
95 8 86 1
96 9 87 1
97 10 88 1
98 11 89 1
99 11 90 1
100 12 91 1
101 13 92 1
102 14 93 1
103 15 94 1
104 15 95 1
105 16 96 1
106 16 97 1
107 17 98 1
108 17 99 1
109 18 100 1
110 19 101 1
111 20 102 1
112 21 103 1
113 21 104 1
114 22 105 1
115 23 106 1
116 23 107 1
117 24 108 1
118 25 109 1
119 29 110 1
120 30 111 1
121 38 112 1
122 39 113 1
123 40 114 1
124 41 115 1
125 52 116 1
126 53 117 1
127 62 118 1
128 63 119 1
@<TRIPOS>MOLECULE
FDBD01635
29 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.2854 -2.0866 0.2785 O.2 1 UNK -0.2147
2 N -0.6076 -0.5140 -0.1633 N.am 1 UNK -0.1346
3 N1 2.0334 0.1880 1.5016 N.4 1 UNK 0.2279
4 C 1.8336 -1.1482 -0.6112 C.3 1 UNK 0.0588
5 C1 1.1718 1.2110 -0.6095 C.3 1 UNK 0.0837
6 C2 1.8572 0.1294 -1.4413 C.3 1 UNK -0.0222
7 C3 0.3745 -1.5789 -0.4085 C.3 1 UNK 0.1553
8 C4 2.5749 -0.9239 0.7213 C.3 1 UNK -0.0249
9 C5 1.9492 1.4165 0.7078 C.3 1 UNK -0.0210
10 C6 -0.2698 0.8347 -0.3216 C.2 1 UNK 0.1885
11 C7 -1.2118 1.7857 -0.2003 C.2 1 UNK 0.0054
12 C8 -1.9205 -0.9190 0.1412 C.2 1 UNK 0.4083
13 C9 -2.5692 1.4393 0.1139 C.2 1 UNK -0.0462
14 C10 -2.9304 0.1659 0.2914 C.2 1 UNK 0.0530
15 H 2.6397 0.3543 2.3048 H 1 UNK 0.2014
16 H1 1.0910 -0.0626 1.8007 H 1 UNK 0.2014
17 H2 2.3444 -1.9392 -1.1194 H 1 UNK 0.0415
18 H3 1.1689 2.1262 -1.1638 H 1 UNK 0.0461
19 H4 1.3287 -0.0187 -2.3598 H 1 UNK 0.0281
20 H5 2.8608 0.4106 -1.6833 H 1 UNK 0.0281
21 H6 0.0678 -2.1043 -1.2887 H 1 UNK 0.1030
22 H7 0.3795 -2.1639 0.4874 H 1 UNK 0.1030
23 H8 2.5015 -1.8171 1.3058 H 1 UNK 0.0818
24 H9 3.5896 -0.6813 0.4838 H 1 UNK 0.0818
25 H10 2.9408 1.7440 0.4746 H 1 UNK 0.0822
26 H11 1.4230 2.1455 1.2879 H 1 UNK 0.0822
27 H12 -0.9564 2.7765 -0.3346 H 1 UNK 0.0679
28 H13 -3.2764 2.1855 0.2039 H 1 UNK 0.0623
29 H14 -3.9068 -0.0660 0.5320 H 1 UNK 0.0720
@<TRIPOS>BOND
1 1 12 2
2 2 7 1
3 2 10 1
4 2 12 am
5 3 8 1
6 3 9 1
7 4 6 1
8 4 7 1
9 4 8 1
10 5 6 1
11 5 9 1
12 5 10 1
13 10 11 2
14 11 13 1
15 12 14 1
16 13 14 2
17 3 15 1
18 3 16 1
19 4 17 1
20 5 18 1
21 6 19 1
22 6 20 1
23 7 21 1
24 7 22 1
25 8 23 1
26 8 24 1
27 9 25 1
28 9 26 1
29 11 27 1
30 13 28 1
31 14 29 1
@<TRIPOS>MOLECULE
FDBD01636
69 73 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -9.0984 0.3799 2.3055 F 1 UNK -0.2055
2 O 1.6700 -4.6451 1.0012 O.3 1 UNK -0.4611
3 O1 3.4806 -5.5283 -0.0932 O.2 1 UNK -0.2505
4 O2 7.3626 3.2931 0.7928 O.3 1 UNK -0.4507
5 O3 7.0262 2.1146 -1.1497 O.2 1 UNK -0.2265
6 N 5.4041 2.2303 0.5053 N.am 1 UNK -0.2783
7 N1 -3.0241 -0.1238 0.2464 N.ar 1 UNK -0.2550
8 C 2.0823 -0.4642 -0.0205 C.3 1 UNK -0.0314
9 C1 3.4965 -0.9319 -0.4318 C.3 1 UNK -0.0352
10 C2 1.2148 -2.8589 -0.4423 C.3 1 UNK 0.0153
11 C3 1.0097 -1.3522 -0.7028 C.3 1 UNK -0.0125
12 C4 2.6553 -3.3161 -0.6629 C.3 1 UNK 0.0634
13 C5 3.7164 -2.3986 -0.0594 C.3 1 UNK -0.0365
14 C6 1.9059 1.0291 -0.3682 C.3 1 UNK -0.0477
15 C7 4.5841 -0.0555 0.2074 C.3 1 UNK -0.0313
16 C8 0.9298 -3.4072 0.9568 C.3 1 UNK 0.1044
17 C9 4.3929 1.4228 -0.1350 C.3 1 UNK 0.0265
18 C10 2.9948 1.8966 0.2585 C.3 1 UNK -0.0341
19 C11 2.6719 -4.6282 0.0722 C.2 1 UNK 0.3109
20 C12 -0.3898 -0.9212 -0.3827 C.2 1 UNK -0.0782
21 C13 -0.5266 -3.7460 1.2365 C.3 1 UNK -0.0274
22 C14 -1.2521 -0.4669 -1.3050 C.2 1 UNK -0.0400
23 C15 6.6343 2.5076 -0.0558 C.2 1 UNK 0.4005
24 C16 -2.6306 -0.0251 -1.0349 C.ar 1 UNK 0.0636
25 C17 -3.4038 0.4433 -2.0730 C.ar 1 UNK -0.0357
26 C18 8.6691 3.6610 0.3363 C.3 1 UNK 0.0912
27 C19 -4.6993 0.8477 -1.7697 C.ar 1 UNK -0.0506
28 C20 -4.2892 0.2785 0.5030 C.ar 1 UNK 0.0359
29 C21 -5.1580 0.7669 -0.4595 C.ar 1 UNK 0.0004
30 C22 9.3339 4.5236 1.3878 C.3 1 UNK -0.0305
31 C23 -6.4976 1.1796 -0.1129 C.ar 1 UNK -0.0137
32 C24 -7.1656 0.5685 0.9502 C.ar 1 UNK -0.0187
33 C25 -7.1290 2.1911 -0.8395 C.ar 1 UNK -0.0538
34 C26 -8.4596 0.9674 1.2854 C.ar 1 UNK 0.1240
35 C27 -8.4230 2.5898 -0.5044 C.ar 1 UNK -0.0585
36 C28 -9.0882 1.9779 0.5580 C.ar 1 UNK -0.0264
37 H 5.2046 2.6048 1.3936 H 1 UNK 0.1523
38 H1 1.9583 -0.5689 1.0371 H 1 UNK 0.0309
39 H2 3.5692 -0.8332 -1.4948 H 1 UNK 0.0304
40 H3 0.4919 -3.2283 -1.1393 H 1 UNK 0.0350
41 H4 1.1489 -1.2035 -1.7532 H 1 UNK 0.0350
42 H5 2.8958 -3.3443 -1.7052 H 1 UNK 0.0418
43 H6 3.6855 -2.4913 1.0061 H 1 UNK 0.0276
44 H7 4.6668 -2.6963 -0.4506 H 1 UNK 0.0276
45 H8 0.9533 1.3572 -0.0079 H 1 UNK 0.0269
46 H9 1.9745 1.1305 -1.4312 H 1 UNK 0.0269
47 H10 5.5408 -0.3735 -0.1510 H 1 UNK 0.0286
48 H11 4.5176 -0.1631 1.2699 H 1 UNK 0.0286
49 H12 1.1958 -2.6631 1.6782 H 1 UNK 0.0734
50 H13 4.4957 1.5341 -1.1942 H 1 UNK 0.0499
51 H14 2.9015 1.8541 1.3236 H 1 UNK 0.0283
52 H15 2.8697 2.8975 -0.0984 H 1 UNK 0.0283
53 H16 -0.7066 -0.9767 0.5979 H 1 UNK 0.0576
54 H17 -0.8588 -4.4911 0.5441 H 1 UNK 0.0265
55 H18 -1.1249 -2.8656 1.1274 H 1 UNK 0.0265
56 H19 -0.6205 -4.1196 2.2348 H 1 UNK 0.0265
57 H20 -0.9227 -0.4237 -2.2821 H 1 UNK 0.0636
58 H21 -3.0372 0.4923 -3.0365 H 1 UNK 0.0639
59 H22 8.5881 4.2095 -0.5789 H 1 UNK 0.0695
60 H23 9.2542 2.7811 0.1678 H 1 UNK 0.0695
61 H24 -5.3178 1.2063 -2.5140 H 1 UNK 0.0625
62 H25 -4.6286 0.2181 1.4757 H 1 UNK 0.0836
63 H26 8.7454 5.4019 1.5528 H 1 UNK 0.0262
64 H27 10.3100 4.8060 1.0525 H 1 UNK 0.0262
65 H28 9.4162 3.9726 2.3013 H 1 UNK 0.0262
66 H29 -6.7013 -0.1794 1.4888 H 1 UNK 0.0652
67 H30 -6.6375 2.6444 -1.6256 H 1 UNK 0.0624
68 H31 -8.8882 3.3375 -1.0425 H 1 UNK 0.0619
69 H32 -10.0456 2.2729 0.8058 H 1 UNK 0.0646
@<TRIPOS>BOND
1 1 34 1
2 2 16 1
3 2 19 1
4 3 19 2
5 4 23 1
6 4 26 1
7 5 23 2
8 6 17 1
9 6 23 am
10 7 24 ar
11 7 28 ar
12 8 9 1
13 8 11 1
14 8 14 1
15 9 13 1
16 9 15 1
17 10 11 1
18 10 12 1
19 10 16 1
20 11 20 1
21 12 13 1
22 12 19 1
23 14 18 1
24 15 17 1
25 16 21 1
26 17 18 1
27 20 22 2
28 22 24 1
29 24 25 ar
30 25 27 ar
31 26 30 1
32 27 29 ar
33 28 29 ar
34 29 31 1
35 31 32 ar
36 31 33 ar
37 32 34 ar
38 33 35 ar
39 34 36 ar
40 35 36 ar
41 6 37 1
42 8 38 1
43 9 39 1
44 10 40 1
45 11 41 1
46 12 42 1
47 13 43 1
48 13 44 1
49 14 45 1
50 14 46 1
51 15 47 1
52 15 48 1
53 16 49 1
54 17 50 1
55 18 51 1
56 18 52 1
57 20 53 1
58 21 54 1
59 21 55 1
60 21 56 1
61 22 57 1
62 25 58 1
63 26 59 1
64 26 60 1
65 27 61 1
66 28 62 1
67 30 63 1
68 30 64 1
69 30 65 1
70 32 66 1
71 33 67 1
72 35 68 1
73 36 69 1
@<TRIPOS>MOLECULE
FDBD01637
73 72 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -0.4414 -4.3192 -0.0624 C.3 1 UNK -0.0653
2 C1 25.8970 -5.4855 -0.1288 C.3 1 UNK -0.0417
3 C2 23.8356 -6.1695 0.8991 C.3 1 UNK -0.0417
4 C3 25.2562 -4.5925 1.9933 C.3 1 UNK -0.0417
5 C4 0.8444 -4.8933 0.5608 C.3 1 UNK -0.0559
6 C5 2.0711 -4.2433 -0.1051 C.3 1 UNK -0.0533
7 C6 3.3562 -4.8190 0.5174 C.3 1 UNK -0.0531
8 C7 4.5825 -4.1705 -0.1503 C.3 1 UNK -0.0531
9 C8 5.8677 -4.7491 0.4689 C.3 1 UNK -0.0531
10 C9 7.0936 -4.1050 -0.2037 C.3 1 UNK -0.0531
11 C10 8.3792 -4.6903 0.4083 C.3 1 UNK -0.0531
12 C11 9.6047 -4.0551 -0.2735 C.3 1 UNK -0.0531
13 C12 10.8905 -4.6515 0.3273 C.3 1 UNK -0.0531
14 C13 12.1154 -4.0304 -0.3685 C.3 1 UNK -0.0531
15 C14 13.4009 -4.6419 0.2176 C.3 1 UNK -0.0531
16 C15 14.6250 -4.0372 -0.4938 C.3 1 UNK -0.0530
17 C16 15.9096 -4.6652 0.0768 C.3 1 UNK -0.0510
18 C17 17.1324 -4.0778 -0.6510 C.3 1 UNK -0.0290
19 C18 24.0657 -3.9142 0.0374 C.3 1 UNK -0.0064
20 C19 18.4151 -4.7223 -0.0954 C.3 1 UNK 0.0549
21 C20 23.4782 -4.3060 -1.3342 C.3 1 UNK 0.0947
22 N 24.7559 -5.0419 0.6864 N.4 1 UNK 0.2385
23 O 21.0963 -6.1997 -0.6419 O.2 1 UNK -0.5172
24 O1 21.3248 -4.3821 1.0952 O.3 1 UNK -0.4373
25 O2 19.5462 -4.2153 -0.8074 O.3 1 UNK -0.3274
26 O3 22.0818 -3.9968 -1.3826 O.3 1 UNK -0.3221
27 P 21.0160 -4.7261 -0.4366 P.3 1 UNK 0.2127
28 H -1.2942 -4.7706 0.4000 H 1 UNK 0.0230
29 H1 -0.4528 -4.5273 -1.1119 H 1 UNK 0.0230
30 H2 -0.4706 -3.2607 0.0916 H 1 UNK 0.0230
31 H3 26.3858 -6.3039 0.3572 H 1 UNK 0.0778
32 H4 26.5874 -4.6765 -0.2461 H 1 UNK 0.0778
33 H5 25.5479 -5.7987 -1.0905 H 1 UNK 0.0778
34 H6 24.3602 -6.9740 1.3708 H 1 UNK 0.0778
35 H7 23.4510 -6.4987 -0.0436 H 1 UNK 0.0778
36 H8 23.0261 -5.8561 1.5248 H 1 UNK 0.0778
37 H9 25.7612 -5.4011 2.4791 H 1 UNK 0.0778
38 H10 24.4345 -4.2703 2.5982 H 1 UNK 0.0778
39 H11 25.9371 -3.7789 1.8540 H 1 UNK 0.0778
40 H12 0.8738 -5.9517 0.4068 H 1 UNK 0.0263
41 H13 0.8560 -4.6855 1.6104 H 1 UNK 0.0263
42 H14 2.0425 -3.1850 0.0499 H 1 UNK 0.0265
43 H15 2.0591 -4.4497 -1.1549 H 1 UNK 0.0265
44 H16 3.3841 -5.8775 0.3638 H 1 UNK 0.0265
45 H17 3.3691 -4.6114 1.5670 H 1 UNK 0.0265
46 H18 4.5561 -3.1123 0.0059 H 1 UNK 0.0265
47 H19 4.5679 -4.3757 -1.2003 H 1 UNK 0.0265
48 H20 5.8921 -5.8079 0.3167 H 1 UNK 0.0265
49 H21 5.8846 -4.5402 1.5182 H 1 UNK 0.0265
50 H22 7.0726 -3.0469 -0.0457 H 1 UNK 0.0265
51 H23 7.0730 -4.3085 -1.2540 H 1 UNK 0.0265
52 H24 8.3961 -5.7496 0.2580 H 1 UNK 0.0265
53 H25 8.4041 -4.4795 1.4570 H 1 UNK 0.0265
54 H26 9.5935 -2.9971 -0.1140 H 1 UNK 0.0265
55 H27 9.5740 -4.2570 -1.3238 H 1 UNK 0.0265
56 H28 10.8953 -5.7113 0.1799 H 1 UNK 0.0265
57 H29 10.9280 -4.4381 1.3751 H 1 UNK 0.0265
58 H30 12.1183 -2.9724 -0.2088 H 1 UNK 0.0265
59 H31 12.0703 -4.2316 -1.4184 H 1 UNK 0.0265
60 H32 13.3907 -5.7019 0.0718 H 1 UNK 0.0265
61 H33 13.4537 -4.4274 1.2645 H 1 UNK 0.0265
62 H34 14.6437 -2.9792 -0.3349 H 1 UNK 0.0265
63 H35 14.5642 -4.2383 -1.5430 H 1 UNK 0.0265
64 H36 15.8834 -5.7251 -0.0674 H 1 UNK 0.0266
65 H37 15.9787 -4.4502 1.1227 H 1 UNK 0.0266
66 H38 17.1673 -3.0200 -0.4940 H 1 UNK 0.0287
67 H39 17.0558 -4.2792 -1.6991 H 1 UNK 0.0287
68 H40 23.2699 -3.5850 0.6724 H 1 UNK 0.0838
69 H41 24.7827 -3.1359 -0.1211 H 1 UNK 0.0838
70 H42 18.3630 -5.7841 -0.2170 H 1 UNK 0.0564
71 H43 18.5121 -4.4883 0.9442 H 1 UNK 0.0564
72 H44 23.6128 -5.3562 -1.4890 H 1 UNK 0.0618
73 H45 23.9836 -3.7551 -2.0997 H 1 UNK 0.0618
@<TRIPOS>BOND
1 5 1 1
2 6 5 1
3 7 6 1
4 8 7 1
5 9 8 1
6 10 9 1
7 11 10 1
8 12 11 1
9 13 12 1
10 14 13 1
11 15 14 1
12 16 15 1
13 17 16 1
14 18 17 1
15 20 18 1
16 21 19 1
17 22 2 1
18 22 3 1
19 22 4 1
20 19 22 1
21 25 20 1
22 26 21 1
23 27 23 2
24 27 24 1
25 27 25 1
26 27 26 1
27 1 28 1
28 1 29 1
29 1 30 1
30 2 31 1
31 2 32 1
32 2 33 1
33 3 34 1
34 3 35 1
35 3 36 1
36 4 37 1
37 4 38 1
38 4 39 1
39 5 40 1
40 5 41 1
41 6 42 1
42 6 43 1
43 7 44 1
44 7 45 1
45 8 46 1
46 8 47 1
47 9 48 1
48 9 49 1
49 10 50 1
50 10 51 1
51 11 52 1
52 11 53 1
53 12 54 1
54 12 55 1
55 13 56 1
56 13 57 1
57 14 58 1
58 14 59 1
59 15 60 1
60 15 61 1
61 16 62 1
62 16 63 1
63 17 64 1
64 17 65 1
65 18 66 1
66 18 67 1
67 19 68 1
68 19 69 1
69 20 70 1
70 20 71 1
71 21 72 1
72 21 73 1
@<TRIPOS>MOLECULE
FDBD01638
55 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 7.9362 -0.8750 -2.5467 Cl 1 UNK -0.0835
2 O 3.6968 0.4528 1.1887 O.2 1 UNK -0.4244
3 O1 -3.3558 1.0957 1.9753 O.2 1 UNK -0.2699
4 N -1.2757 0.7657 0.9380 N.am 1 UNK -0.2931
5 N1 1.5582 -0.4738 1.3431 N.pl3 1 UNK -0.2835
6 N2 3.2151 -1.1726 -0.3155 N.ar 1 UNK -0.1953
7 N3 -3.9474 0.8284 -1.3480 N.ar 1 UNK -0.1496
8 N4 -3.9811 0.9632 -2.6836 N.ar 1 UNK -0.1556
9 N5 -3.9649 1.9374 -0.5913 N.ar 1 UNK -0.1556
10 C -0.6667 1.9029 1.6595 C.3 1 UNK 0.0250
11 C1 0.8461 1.7974 1.9415 C.3 1 UNK -0.0186
12 C2 1.2845 0.4281 2.4703 C.3 1 UNK 0.0180
13 C3 -0.4479 0.0040 -0.0151 C.3 1 UNK 0.0311
14 C4 0.3819 -1.0658 0.6992 C.3 1 UNK 0.0321
15 C5 -0.9667 3.2113 0.9194 C.3 1 UNK -0.0464
16 C6 -2.6314 0.4855 1.1896 C.2 1 UNK 0.2490
17 C7 2.7984 -0.4467 0.6985 C.ar 1 UNK 0.2912
18 C8 -3.2634 -0.6227 0.4649 C.ar 1 UNK 0.0642
19 C9 -3.8938 -0.4267 -0.7639 C.ar 1 UNK 0.0982
20 C10 -3.2236 -1.8960 1.0330 C.ar 1 UNK -0.0446
21 C11 4.4967 -0.7226 -0.5214 C.ar 1 UNK 0.1126
22 C12 4.7951 0.2725 0.3977 C.ar 1 UNK 0.1571
23 C13 -3.8139 -2.9734 0.3723 C.ar 1 UNK -0.0496
24 C14 -4.4843 -1.5041 -1.4245 C.ar 1 UNK -0.0336
25 C15 -4.4442 -2.7775 -0.8565 C.ar 1 UNK -0.0567
26 C16 5.4726 -1.0964 -1.4563 C.ar 1 UNK -0.0142
27 C17 6.0088 0.9450 0.4703 C.ar 1 UNK -0.0157
28 C18 -3.7713 -4.3349 0.9794 C.3 1 UNK -0.0397
29 C19 6.7111 -0.4398 -1.4143 C.ar 1 UNK 0.0432
30 C20 6.9714 0.5602 -0.4692 C.ar 1 UNK -0.0398
31 C21 -4.0254 2.2931 -2.8027 C.ar 1 UNK 0.0697
32 C22 -4.0154 2.8849 -1.5317 C.ar 1 UNK 0.0697
33 H -1.1244 1.8835 2.6265 H 1 UNK 0.0498
34 H1 1.1058 2.5383 2.6685 H 1 UNK 0.0298
35 H2 1.3473 1.9449 1.0077 H 1 UNK 0.0298
36 H3 2.1711 0.5413 3.0586 H 1 UNK 0.0466
37 H4 0.5033 0.0145 3.0733 H 1 UNK 0.0466
38 H5 0.2125 0.6782 -0.5193 H 1 UNK 0.0480
39 H6 -1.0974 -0.4826 -0.7124 H 1 UNK 0.0480
40 H7 -0.2235 -1.5393 1.4436 H 1 UNK 0.0480
41 H8 0.7127 -1.7809 -0.0247 H 1 UNK 0.0480
42 H9 -0.4943 3.1945 -0.0405 H 1 UNK 0.0248
43 H10 -0.5910 4.0366 1.4874 H 1 UNK 0.0248
44 H11 -2.0242 3.3161 0.7947 H 1 UNK 0.0248
45 H12 -2.7574 -2.0410 1.9422 H 1 UNK 0.0628
46 H13 -4.9509 -1.3591 -2.3335 H 1 UNK 0.0640
47 H14 -4.8808 -3.5746 -1.3454 H 1 UNK 0.0621
48 H15 5.2850 -1.8328 -2.1545 H 1 UNK 0.0654
49 H16 6.1885 1.6805 1.1716 H 1 UNK 0.0655
50 H17 -3.2514 -4.2927 1.9137 H 1 UNK 0.0278
51 H18 -3.2624 -5.0046 0.3180 H 1 UNK 0.0278
52 H19 -4.7695 -4.6843 1.1421 H 1 UNK 0.0278
53 H20 7.8936 1.0235 -0.4656 H 1 UNK 0.0633
54 H21 -4.0616 2.8078 -3.6965 H 1 UNK 0.0864
55 H22 -4.0429 3.9004 -1.3499 H 1 UNK 0.0864
@<TRIPOS>BOND
1 1 29 1
2 2 17 ar
3 2 22 ar
4 3 16 2
5 4 10 1
6 4 13 1
7 4 16 am
8 5 12 1
9 5 14 1
10 5 17 1
11 6 17 ar
12 6 21 ar
13 7 8 ar
14 7 9 ar
15 7 19 1
16 8 31 ar
17 9 32 ar
18 10 11 1
19 10 15 1
20 11 12 1
21 13 14 1
22 16 18 1
23 18 19 ar
24 18 20 ar
25 19 24 ar
26 20 23 ar
27 21 22 ar
28 21 26 ar
29 22 27 ar
30 23 25 ar
31 23 28 1
32 24 25 ar
33 26 29 ar
34 27 30 ar
35 29 30 ar
36 31 32 ar
37 10 33 1
38 11 34 1
39 11 35 1
40 12 36 1
41 12 37 1
42 13 38 1
43 13 39 1
44 14 40 1
45 14 41 1
46 15 42 1
47 15 43 1
48 15 44 1
49 20 45 1
50 24 46 1
51 25 47 1
52 26 48 1
53 27 49 1
54 28 50 1
55 28 51 1
56 28 52 1
57 30 53 1
58 31 54 1
59 32 55 1
@<TRIPOS>MOLECULE
FDBD01639
58 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -0.7423 4.3515 0.8154 Cl 1 UNK -0.0832
2 O 4.2659 0.1767 -0.2707 O.3 1 UNK -0.3612
3 O1 3.2059 -3.7588 0.3049 O.3 1 UNK -0.3865
4 O2 2.0299 -1.6573 1.9892 O.3 1 UNK -0.3862
5 O3 5.9106 -3.0912 -0.4326 O.3 1 UNK -0.3865
6 O4 6.7026 0.9816 -1.2500 O.3 1 UNK -0.3924
7 O5 -7.0788 -2.7764 0.4135 O.3 1 UNK -0.3760
8 O6 -5.1636 -0.7353 -0.7570 O.3 1 UNK -0.4865
9 C 3.8292 -2.5168 0.6371 C.3 1 UNK 0.1121
10 C1 2.7579 -1.4326 0.7820 C.3 1 UNK 0.1137
11 C2 4.8203 -2.1743 -0.4750 C.3 1 UNK 0.1117
12 C3 3.3944 -0.0357 0.8445 C.3 1 UNK 0.1125
13 C4 5.3523 -0.7497 -0.3083 C.3 1 UNK 0.1108
14 C5 2.3507 1.0641 0.8286 C.ar 1 UNK -0.0160
15 C6 6.2591 -0.3457 -1.4662 C.3 1 UNK 0.0729
16 C7 1.4646 1.1671 -0.2426 C.ar 1 UNK -0.0512
17 C8 2.2793 1.9703 1.8853 C.ar 1 UNK -0.0546
18 C9 0.5047 2.1790 -0.2570 C.ar 1 UNK -0.0244
19 C10 -5.6491 -0.8929 0.5717 C.3 1 UNK 0.1254
20 C11 -0.4273 2.2572 -1.4231 C.3 1 UNK -0.0010
21 C12 1.3193 2.9821 1.8709 C.ar 1 UNK -0.0428
22 C13 0.4319 3.0865 0.7997 C.ar 1 UNK 0.0445
23 C14 -7.0794 -0.4197 0.6585 C.3 1 UNK 0.0099
24 C15 -5.7795 -2.3707 0.8773 C.3 1 UNK 0.0846
25 C16 -7.8404 -1.6036 0.0959 C.3 1 UNK 0.0512
26 C17 -1.6985 1.4541 -1.2446 C.ar 1 UNK -0.0428
27 C18 -4.0206 -0.0141 -0.9175 C.ar 1 UNK 0.1210
28 C19 -2.8030 2.0581 -0.6707 C.ar 1 UNK -0.0548
29 C20 -1.7260 0.1344 -1.6592 C.ar 1 UNK -0.0548
30 C21 -3.9737 1.3178 -0.5057 C.ar 1 UNK -0.0197
31 C22 -2.8968 -0.6057 -1.4942 C.ar 1 UNK -0.0197
32 H 2.5708 -3.9975 0.9982 H 1 UNK 0.2100
33 H1 1.6226 -2.5372 1.9621 H 1 UNK 0.2100
34 H2 5.5766 -3.9958 -0.5380 H 1 UNK 0.2100
35 H3 7.2812 1.2521 -1.9800 H 1 UNK 0.2095
36 H4 4.3533 -2.5845 1.5675 H 1 UNK 0.0647
37 H5 2.1095 -1.4795 -0.0679 H 1 UNK 0.0649
38 H6 4.3159 -2.2436 -1.4161 H 1 UNK 0.0647
39 H7 3.9408 0.0036 1.7636 H 1 UNK 0.0673
40 H8 5.9097 -0.7305 0.6048 H 1 UNK 0.0646
41 H9 7.1011 -1.0044 -1.5116 H 1 UNK 0.0584
42 H10 5.7221 -0.4061 -2.3897 H 1 UNK 0.0584
43 H11 1.5188 0.4954 -1.0242 H 1 UNK 0.0624
44 H12 2.9361 1.8927 2.6775 H 1 UNK 0.0622
45 H13 -4.9830 -0.3628 1.2199 H 1 UNK 0.0757
46 H14 0.0841 1.8913 -2.2888 H 1 UNK 0.0362
47 H15 -0.7177 3.2823 -1.5217 H 1 UNK 0.0362
48 H16 1.2655 3.6535 2.6528 H 1 UNK 0.0632
49 H17 -7.2346 0.4583 0.0670 H 1 UNK 0.0324
50 H18 -7.3822 -0.1437 1.6469 H 1 UNK 0.0324
51 H19 -5.0173 -2.9214 0.3667 H 1 UNK 0.0597
52 H20 -5.6695 -2.5578 1.9251 H 1 UNK 0.0597
53 H21 -8.8111 -1.6630 0.5422 H 1 UNK 0.0561
54 H22 -7.9724 -1.5070 -0.9615 H 1 UNK 0.0561
55 H23 -2.7613 3.0440 -0.3685 H 1 UNK 0.0622
56 H24 -0.8908 -0.2970 -2.0852 H 1 UNK 0.0622
57 H25 -4.8051 1.7555 -0.0789 H 1 UNK 0.0654
58 H26 -2.9315 -1.5911 -1.7989 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 22 1
2 2 12 1
3 2 13 1
4 3 9 1
5 4 10 1
6 5 11 1
7 6 15 1
8 7 24 1
9 7 25 1
10 8 19 1
11 8 27 1
12 9 10 1
13 9 11 1
14 10 12 1
15 11 13 1
16 12 14 1
17 13 15 1
18 14 16 ar
19 14 17 ar
20 16 18 ar
21 17 21 ar
22 18 20 1
23 18 22 ar
24 19 23 1
25 19 24 1
26 20 26 1
27 21 22 ar
28 23 25 1
29 26 28 ar
30 26 29 ar
31 27 30 ar
32 27 31 ar
33 28 30 ar
34 29 31 ar
35 3 32 1
36 4 33 1
37 5 34 1
38 6 35 1
39 9 36 1
40 10 37 1
41 11 38 1
42 12 39 1
43 13 40 1
44 15 41 1
45 15 42 1
46 16 43 1
47 17 44 1
48 19 45 1
49 20 46 1
50 20 47 1
51 21 48 1
52 23 49 1
53 23 50 1
54 24 51 1
55 24 52 1
56 25 53 1
57 25 54 1
58 28 55 1
59 29 56 1
60 30 57 1
61 31 58 1
@<TRIPOS>MOLECULE
FDBD01640
66 68 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.3863 -0.6684 -2.4396 O.3 1 UNK -0.3851
2 O1 0.5290 2.0996 1.2449 O.2 1 UNK -0.2758
3 O2 -1.6017 -3.1725 1.1382 O.3 1 UNK -0.4849
4 O3 -3.4841 -2.1027 -0.7649 O.3 1 UNK -0.4849
5 N 4.7394 -0.0406 0.1564 N.4 1 UNK 0.2366
6 N1 1.5636 1.6659 -0.7896 N.am 1 UNK -0.3047
7 C 4.4394 -0.2383 1.5742 C.3 1 UNK -0.0317
8 C1 6.1472 0.3545 0.1177 C.3 1 UNK -0.0317
9 C2 3.8680 0.9467 -0.4634 C.3 1 UNK -0.0103
10 C3 5.6695 -0.9753 2.0827 C.3 1 UNK -0.0077
11 C4 6.7926 -0.5829 1.1277 C.3 1 UNK -0.0077
12 C5 2.3847 0.5628 -0.3470 C.3 1 UNK 0.0930
13 C6 2.0020 -0.7558 -1.0634 C.3 1 UNK 0.1035
14 C7 0.5551 -1.1391 -0.9791 C.ar 1 UNK -0.0135
15 C8 0.6974 2.3463 0.0538 C.2 1 UNK 0.2135
16 C9 -0.0379 3.4550 -0.6782 C.3 1 UNK 0.0240
17 C10 -1.4232 3.7217 -0.0939 C.3 1 UNK -0.0448
18 C11 0.1145 -1.9773 0.0455 C.ar 1 UNK -0.0106
19 C12 -2.2950 2.4660 -0.1325 C.3 1 UNK -0.0526
20 C13 -0.3499 -0.6523 -1.9228 C.ar 1 UNK -0.0524
21 C14 -3.6718 2.7247 0.4840 C.3 1 UNK -0.0531
22 C15 -1.2332 -2.3298 0.1222 C.ar 1 UNK 0.1624
23 C16 -4.5282 1.4566 0.4787 C.3 1 UNK -0.0533
24 C17 -1.7000 -0.9934 -1.8390 C.ar 1 UNK -0.0159
25 C18 -2.1438 -1.8203 -0.8068 C.ar 1 UNK 0.1621
26 C19 -5.9090 1.6549 1.1074 C.3 1 UNK -0.0559
27 C20 -2.8993 -3.7335 0.9218 C.3 1 UNK 0.1237
28 C21 -3.8742 -2.6530 0.4963 C.3 1 UNK 0.1237
29 C22 -6.7374 0.3808 1.1685 C.3 1 UNK -0.0653
30 H 3.3222 -0.4205 -2.4988 H 1 UNK 0.2103
31 H1 4.5737 -0.8900 -0.3836 H 1 UNK 0.2034
32 H2 1.6213 1.9472 -1.7313 H 1 UNK 0.1493
33 H3 3.5565 -0.8291 1.7021 H 1 UNK 0.0814
34 H4 4.2483 0.6755 2.0970 H 1 UNK 0.0814
35 H5 6.2681 1.3768 0.4096 H 1 UNK 0.0814
36 H6 6.5786 0.2843 -0.8590 H 1 UNK 0.0814
37 H7 4.1226 1.0297 -1.4993 H 1 UNK 0.0834
38 H8 4.0086 1.8767 0.0467 H 1 UNK 0.0834
39 H9 5.5096 -2.0330 2.0598 H 1 UNK 0.0319
40 H10 5.8985 -0.7203 3.0963 H 1 UNK 0.0319
41 H11 7.5770 -0.0827 1.6562 H 1 UNK 0.0319
42 H12 7.2338 -1.4363 0.6566 H 1 UNK 0.0319
43 H13 2.2011 0.3643 0.6883 H 1 UNK 0.0581
44 H14 2.5302 -1.5275 -0.5434 H 1 UNK 0.0664
45 H15 -0.1466 3.1750 -1.7052 H 1 UNK 0.0358
46 H16 0.5374 4.3511 -0.5739 H 1 UNK 0.0358
47 H17 -1.8985 4.4934 -0.6627 H 1 UNK 0.0270
48 H18 -1.3068 4.0202 0.9270 H 1 UNK 0.0270
49 H19 0.7836 -2.3356 0.7447 H 1 UNK 0.0659
50 H20 -1.8083 1.6870 0.4163 H 1 UNK 0.0265
51 H21 -2.4313 2.1812 -1.1549 H 1 UNK 0.0265
52 H22 -0.0200 -0.0388 -2.6842 H 1 UNK 0.0622
53 H23 -4.1700 3.4845 -0.0811 H 1 UNK 0.0265
54 H24 -3.5354 3.0369 1.4983 H 1 UNK 0.0265
55 H25 -4.0119 0.6961 1.0264 H 1 UNK 0.0265
56 H26 -4.6825 1.1832 -0.5442 H 1 UNK 0.0265
57 H27 -2.3686 -0.6350 -2.5387 H 1 UNK 0.0655
58 H28 -6.4436 2.3789 0.5287 H 1 UNK 0.0263
59 H29 -5.7520 1.9765 2.1158 H 1 UNK 0.0263
60 H30 -3.2451 -4.1839 1.8287 H 1 UNK 0.0731
61 H31 -2.8360 -4.4701 0.1483 H 1 UNK 0.0731
62 H32 -4.8536 -3.0751 0.4097 H 1 UNK 0.0731
63 H33 -3.8746 -1.8750 1.2309 H 1 UNK 0.0731
64 H34 -6.9176 0.0246 0.1758 H 1 UNK 0.0230
65 H35 -7.6713 0.5853 1.6491 H 1 UNK 0.0230
66 H36 -6.2061 -0.3638 1.7236 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 13 1
2 2 15 2
3 3 22 1
4 3 27 1
5 4 25 1
6 4 28 1
7 5 7 1
8 5 8 1
9 5 9 1
10 6 12 1
11 6 15 am
12 7 10 1
13 8 11 1
14 9 12 1
15 10 11 1
16 12 13 1
17 13 14 1
18 14 18 ar
19 14 20 ar
20 15 16 1
21 16 17 1
22 17 19 1
23 18 22 ar
24 19 21 1
25 20 24 ar
26 21 23 1
27 22 25 ar
28 23 26 1
29 24 25 ar
30 26 29 1
31 27 28 1
32 1 30 1
33 5 31 1
34 6 32 1
35 7 33 1
36 7 34 1
37 8 35 1
38 8 36 1
39 9 37 1
40 9 38 1
41 10 39 1
42 10 40 1
43 11 41 1
44 11 42 1
45 12 43 1
46 13 44 1
47 16 45 1
48 16 46 1
49 17 47 1
50 17 48 1
51 18 49 1
52 19 50 1
53 19 51 1
54 20 52 1
55 21 53 1
56 21 54 1
57 23 55 1
58 23 56 1
59 24 57 1
60 26 58 1
61 26 59 1
62 27 60 1
63 27 61 1
64 28 62 1
65 28 63 1
66 29 64 1
67 29 65 1
68 29 66 1
@<TRIPOS>MOLECULE
FDBD01641
49 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -1.2950 -1.0667 2.1233 F 1 UNK -0.2050
2 F1 -5.2711 -2.1678 -0.1935 F 1 UNK -0.2054
3 O 0.3026 0.3103 -1.5498 O.3 1 UNK -0.3733
4 N 2.3529 -0.6901 0.2407 N.4 1 UNK 0.2401
5 N1 -0.8396 2.2294 0.4039 N.ar 1 UNK -0.0925
6 N2 -2.0486 2.2726 0.9540 N.ar 1 UNK -0.1508
7 N3 -1.6565 4.0445 -0.4385 N.ar 1 UNK -0.1769
8 C 0.9946 -1.2223 0.1886 C.3 1 UNK 0.0163
9 C1 -0.0397 -0.1139 -0.2217 C.3 1 UNK 0.1973
10 C2 2.7689 -0.1718 -1.0739 C.3 1 UNK -0.0278
11 C3 3.3012 -1.6726 0.7685 C.3 1 UNK -0.0278
12 C4 0.0693 1.1243 0.7215 C.3 1 UNK 0.2134
13 C5 4.2919 -0.1042 -1.2814 C.3 1 UNK 0.0086
14 C6 4.6551 -1.0064 1.0630 C.3 1 UNK 0.0086
15 C7 0.9976 -2.4291 -0.7605 C.3 1 UNK -0.0183
16 C8 -1.4691 -0.6756 -0.2113 C.ar 1 UNK 0.0309
17 C9 5.0229 0.0224 0.0244 C.2 1 UNK -0.0666
18 C10 -1.9922 -1.1154 0.9795 C.ar 1 UNK 0.1324
19 C11 -2.1613 -0.7129 -1.3967 C.ar 1 UNK -0.0500
20 C12 5.9006 1.0048 0.2722 C.2 1 UNK -0.0991
21 C13 -3.2905 -1.6250 0.9856 C.ar 1 UNK 0.0092
22 C14 -3.4597 -1.2226 -1.3906 C.ar 1 UNK -0.0259
23 C15 -0.5989 3.2671 -0.4171 C.ar 1 UNK 0.2921
24 C16 -4.0243 -1.6786 -0.1995 C.ar 1 UNK 0.1261
25 C17 -2.5112 3.3998 0.4090 C.ar 1 UNK 0.1544
26 H 1.2056 0.6645 -1.5534 H 1 UNK 0.2111
27 H1 2.3533 0.0948 0.8921 H 1 UNK 0.2037
28 H2 -2.4799 1.6507 1.5837 H 1 UNK 0.2377
29 H3 0.6800 -1.5488 1.1578 H 1 UNK 0.0883
30 H4 2.3726 0.8160 -1.1841 H 1 UNK 0.0818
31 H5 2.3929 -0.8579 -1.8039 H 1 UNK 0.0818
32 H6 3.4406 -2.4507 0.0474 H 1 UNK 0.0818
33 H7 2.9096 -2.0794 1.6774 H 1 UNK 0.0818
34 H8 -0.1391 0.8001 1.7197 H 1 UNK 0.1090
35 H9 1.0603 1.5080 0.5964 H 1 UNK 0.1090
36 H10 4.5218 0.7441 -1.8917 H 1 UNK 0.0362
37 H11 4.6058 -1.0114 -1.7540 H 1 UNK 0.0362
38 H12 5.4131 -1.7613 1.0834 H 1 UNK 0.0362
39 H13 4.5765 -0.5068 2.0060 H 1 UNK 0.0362
40 H14 1.3108 -2.1160 -1.7346 H 1 UNK 0.0285
41 H15 0.0114 -2.8402 -0.8179 H 1 UNK 0.0285
42 H16 1.6727 -3.1722 -0.3905 H 1 UNK 0.0285
43 H17 -1.7313 -0.3721 -2.2708 H 1 UNK 0.0623
44 H18 6.1279 1.6915 -0.4639 H 1 UNK 0.0534
45 H19 6.3490 1.0744 1.1991 H 1 UNK 0.0534
46 H20 -3.7083 -1.9624 1.8669 H 1 UNK 0.0675
47 H21 -4.0026 -1.2623 -2.2674 H 1 UNK 0.0646
48 H22 0.2741 3.4262 -0.9439 H 1 UNK 0.1643
49 H23 -3.4555 3.7613 0.6152 H 1 UNK 0.1082
@<TRIPOS>BOND
1 1 18 1
2 2 24 1
3 3 9 1
4 4 8 1
5 4 10 1
6 4 11 1
7 5 6 ar
8 5 12 1
9 5 23 ar
10 6 25 ar
11 7 23 ar
12 7 25 ar
13 8 9 1
14 8 15 1
15 9 12 1
16 9 16 1
17 10 13 1
18 11 14 1
19 13 17 1
20 14 17 1
21 16 18 ar
22 16 19 ar
23 17 20 2
24 18 21 ar
25 19 22 ar
26 21 24 ar
27 22 24 ar
28 3 26 1
29 4 27 1
30 6 28 1
31 8 29 1
32 10 30 1
33 10 31 1
34 11 32 1
35 11 33 1
36 12 34 1
37 12 35 1
38 13 36 1
39 13 37 1
40 14 38 1
41 14 39 1
42 15 40 1
43 15 41 1
44 15 42 1
45 19 43 1
46 20 44 1
47 20 45 1
48 21 46 1
49 22 47 1
50 23 48 1
51 25 49 1
@<TRIPOS>MOLECULE
FDBD01642
17 18 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 14.5943 -17.9625 -0.0009 C.ar 1 UNK 0.0000
2 C1 14.7188 -19.3542 0.0004 C.ar 1 UNK 0.0000
3 C2 15.9860 -19.9429 0.0011 C.ar 1 UNK 0.0000
4 C3 17.1312 -19.1425 0.0004 C.ar 1 UNK 0.0000
5 C4 17.0045 -17.7503 -0.0010 C.ar 1 UNK 0.0000
6 C5 15.7381 -17.1601 -0.0017 C.ar 1 UNK 0.0000
7 F 13.6311 -20.1186 0.0011 F 1 UNK 0.0000
8 C6 18.5074 -19.8043 0.0011 C.3 1 UNK 0.0000
9 O 19.5579 -18.8327 0.0010 O.3 1 UNK 0.0000
10 B 18.5046 -17.4412 -0.0010 B 1 UNK 0.0000
11 O1 19.4072 -15.8345 -0.0025 O.3 1 UNK 0.0000
12 H 13.6584 -17.5277 -0.0013 H 1 UNK 0.0000
13 H1 16.0762 -20.9709 0.0021 H 1 UNK 0.0000
14 H2 15.6476 -16.1321 -0.0028 H 1 UNK 0.0000
15 H3 18.5994 -20.4156 -0.8723 H 1 UNK 0.0000
16 H4 18.5956 -20.3932 0.8901 H 1 UNK 0.0000
17 H5 18.7682 -15.1047 -0.0036 H 1 UNK 0.0000
@<TRIPOS>BOND
1 1 2 ar
2 1 6 ar
3 2 3 ar
4 2 7 1
5 3 4 ar
6 4 5 ar
7 4 8 1
8 5 6 ar
9 5 10 1
10 8 9 1
11 9 10 1
12 10 11 1
13 1 12 1
14 3 13 1
15 6 14 1
16 8 15 1
17 8 16 1
18 11 17 1
@<TRIPOS>MOLECULE
FDBD01643
45 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P 8.0409 -1.7054 0.2703 P.3 1 UNK -0.0149
2 F -1.1142 1.4715 1.9281 F 1 UNK -0.2048
3 O 5.2147 1.5948 0.2112 O.3 1 UNK -0.4428
4 O1 7.2073 -0.3892 -0.1706 O.3 1 UNK -0.3635
5 O2 3.5947 2.0635 1.7276 O.2 1 UNK -0.2259
6 O3 7.9278 -2.6797 -1.0154 O.3 1 UNK -0.5770
7 O4 7.0651 -2.4048 1.3538 O.3 1 UNK -0.5770
8 O5 9.4367 -1.4392 0.7531 O.2 1 UNK -0.6377
9 N 3.0994 1.0403 -0.3476 N.am 1 UNK -0.2336
10 N1 -4.4051 -1.0908 0.3401 N.ar 1 UNK -0.2511
11 N2 -7.1284 -1.5139 0.4238 N.ar 1 UNK -0.1291
12 N3 -8.4325 -1.2522 0.2568 N.ar 1 UNK -0.1659
13 N4 -7.5527 0.5134 -0.4915 N.ar 1 UNK -0.1062
14 N5 -8.7306 -0.0619 -0.2821 N.ar 1 UNK -0.0460
15 C 5.3117 0.8136 -0.9879 C.3 1 UNK 0.1442
16 C1 3.8932 0.7539 -1.5125 C.3 1 UNK 0.0623
17 C2 5.8801 -0.5549 -0.6385 C.3 1 UNK 0.0894
18 C3 1.6876 0.8576 -0.3119 C.ar 1 UNK 0.0423
19 C4 3.9066 1.5973 0.6409 C.2 1 UNK 0.4077
20 C5 0.9540 1.2581 0.8090 C.ar 1 UNK -0.0043
21 C6 1.0251 0.2773 -1.3979 C.ar 1 UNK -0.0394
22 C7 -1.0851 0.5005 -0.2425 C.ar 1 UNK 0.0189
23 C8 -0.4291 1.0801 0.8436 C.ar 1 UNK 0.1329
24 C9 -0.3579 0.0991 -1.3631 C.ar 1 UNK -0.0495
25 C10 -2.5199 0.3141 -0.2115 C.ar 1 UNK 0.0030
26 C11 -3.3781 1.3005 -0.6802 C.ar 1 UNK -0.0504
27 C12 -3.0756 -0.8524 0.2843 C.ar 1 UNK 0.0362
28 C13 -4.7523 1.0922 -0.6394 C.ar 1 UNK -0.0319
29 C14 -5.2111 -0.1096 -0.1244 C.ar 1 UNK 0.1114
30 C15 -6.6188 -0.3793 -0.0595 C.ar 1 UNK 0.2226
31 C16 -9.4538 -2.1943 0.6338 C.3 1 UNK 0.0516
32 H 5.9647 1.2207 -1.7313 H 1 UNK 0.0774
33 H1 3.7348 1.4880 -2.2747 H 1 UNK 0.0507
34 H2 3.6520 -0.1858 -1.9639 H 1 UNK 0.0507
35 H3 5.2831 -1.0086 0.1249 H 1 UNK 0.0600
36 H4 5.8744 -1.1840 -1.5040 H 1 UNK 0.0600
37 H5 1.4375 1.6869 1.6136 H 1 UNK 0.0665
38 H6 1.5612 -0.0202 -2.2280 H 1 UNK 0.0636
39 H7 -0.8432 -0.3298 -2.1666 H 1 UNK 0.0625
40 H8 -2.9980 2.1830 -1.0566 H 1 UNK 0.0625
41 H9 -2.4366 -1.5843 0.6323 H 1 UNK 0.0836
42 H10 -5.4098 1.8101 -0.9819 H 1 UNK 0.0640
43 H11 -8.9967 -3.0721 1.0406 H 1 UNK 0.0491
44 H12 -10.0304 -2.4590 -0.2278 H 1 UNK 0.0491
45 H13 -10.0933 -1.7519 1.3688 H 1 UNK 0.0491
@<TRIPOS>BOND
1 1 4 1
2 1 6 1
3 1 7 1
4 1 8 2
5 2 23 1
6 3 15 1
7 3 19 1
8 4 17 1
9 5 19 2
10 9 16 1
11 9 18 1
12 9 19 am
13 10 27 ar
14 10 29 ar
15 11 12 ar
16 11 30 ar
17 12 14 ar
18 12 31 1
19 13 14 ar
20 13 30 ar
21 15 16 1
22 15 17 1
23 18 20 ar
24 18 21 ar
25 20 23 ar
26 21 24 ar
27 22 23 ar
28 22 24 ar
29 22 25 1
30 25 26 ar
31 25 27 ar
32 26 28 ar
33 28 29 ar
34 29 30 1
35 15 32 1
36 16 33 1
37 16 34 1
38 17 35 1
39 17 36 1
40 20 37 1
41 21 38 1
42 24 39 1
43 26 40 1
44 27 41 1
45 28 42 1
46 31 43 1
47 31 44 1
48 31 45 1
@<TRIPOS>MOLECULE
FDBD01644
58 62 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 1.3051 -3.0320 -0.3263 F 1 UNK -0.2395
2 O 5.5234 -0.0678 1.4459 O.3 1 UNK -0.3602
3 O1 -3.7117 -2.6469 -0.2258 O.2 1 UNK -0.2960
4 O2 -6.0192 -1.6912 0.5540 O.co2 1 UNK -0.5489
5 O3 -6.4480 0.3711 -0.3367 O.co2 1 UNK -0.5489
6 N 2.2654 -0.5005 -0.0311 N.4 1 UNK 0.2465
7 N1 -2.3398 1.1671 0.2151 N.4 1 UNK 0.2419
8 N2 5.5920 0.1600 -1.4233 N.4 1 UNK 0.2366
9 N3 1.0680 2.6913 0.3684 N.1 1 UNK -0.1959
10 C -2.0099 2.6041 0.3836 C.3 1 UNK -0.0201
11 C1 4.3797 0.2752 -0.6279 C.3 1 UNK 0.0500
12 C2 4.5124 -0.6027 0.6085 C.3 1 UNK 0.1454
13 C3 -1.7275 3.4625 -0.8012 C.3 1 UNK -0.0046
14 C4 -2.9864 3.6594 -0.0085 C.3 1 UNK -0.0046
15 C5 3.0725 -0.2304 -1.2306 C.3 1 UNK 0.0153
16 C6 3.0982 -0.5453 1.1791 C.3 1 UNK 0.0012
17 C7 0.9040 -0.7091 -0.0419 C.3 1 UNK 0.0324
18 C8 -1.3865 0.1178 0.0802 C.3 1 UNK 0.0106
19 C9 6.7244 0.6120 -0.5974 C.3 1 UNK -0.0091
20 C10 6.7818 -0.1214 0.7520 C.3 1 UNK 0.0883
21 C11 -0.0010 0.3473 0.0940 C.3 1 UNK 0.1342
22 C12 -1.8335 -1.2124 -0.0749 C.3 1 UNK 0.0653
23 C13 -3.6887 0.8700 0.1928 C.3 1 UNK -0.0163
24 C14 0.4429 -2.0135 -0.1943 C.3 1 UNK 0.1454
25 C15 -0.9257 -2.2699 -0.2112 C.3 1 UNK -0.0016
26 C16 -4.2172 -0.3519 0.0518 C.3 1 UNK 0.0970
27 C17 -3.2913 -1.5039 -0.0951 C.2 1 UNK 0.1554
28 C18 0.5914 1.6464 0.2462 C.1 1 UNK 0.0773
29 C19 -5.6749 -0.4852 0.0548 C.2 1 UNK 0.0571
30 H 1.2455 -0.5142 -0.0312 H 1 UNK 0.2041
31 H1 -1.3390 0.9729 0.1835 H 1 UNK 0.2040
32 H2 5.5162 0.7442 -2.2560 H 1 UNK 0.2020
33 H3 5.7319 -0.8067 -1.7170 H 1 UNK 0.2020
34 H4 -1.4822 2.3618 1.2823 H 1 UNK 0.0851
35 H5 4.3112 1.3339 -0.4889 H 1 UNK 0.0932
36 H6 4.8196 -1.6158 0.4528 H 1 UNK 0.0709
37 H7 -1.7743 3.0478 -1.7864 H 1 UNK 0.0322
38 H8 -0.9172 4.0916 -1.1054 H 1 UNK 0.0322
39 H9 -3.1055 4.5316 0.5997 H 1 UNK 0.0322
40 H10 -4.0314 3.6777 -0.2377 H 1 UNK 0.0322
41 H11 2.6150 0.5150 -1.8470 H 1 UNK 0.0872
42 H12 3.1929 -1.0804 -1.8693 H 1 UNK 0.0872
43 H13 2.8824 -1.4146 1.7645 H 1 UNK 0.0842
44 H14 2.9381 0.2835 1.8367 H 1 UNK 0.0842
45 H15 0.5785 0.2992 0.1072 H 1 UNK 0.0895
46 H16 -1.3988 1.1793 0.2144 H 1 UNK 0.0873
47 H17 6.6224 1.6616 -0.4160 H 1 UNK 0.0837
48 H18 7.6277 0.3970 -1.1291 H 1 UNK 0.0837
49 H19 7.0376 -1.1458 0.5783 H 1 UNK 0.0613
50 H20 7.5169 0.3621 1.3609 H 1 UNK 0.0613
51 H21 -1.0507 0.5542 0.1092 H 1 UNK 0.0568
52 H22 -0.9093 -0.6769 -0.0121 H 1 UNK 0.0434
53 H23 -4.0909 1.4460 -0.6143 H 1 UNK 0.0825
54 H24 -3.9381 1.0632 1.2152 H 1 UNK 0.0825
55 H25 1.2910 -1.3699 -0.0874 H 1 UNK 0.0709
56 H26 -1.1406 -2.7441 -1.1460 H 1 UNK 0.0304
57 H27 -1.0811 -2.8463 0.6768 H 1 UNK 0.0304
58 H28 -4.6779 -1.3017 -0.1229 H 1 UNK 0.0491
@<TRIPOS>BOND
1 1 24 1
2 2 12 1
3 2 20 1
4 3 27 2
5 4 29 ar
6 5 29 ar
7 6 15 1
8 6 16 1
9 6 17 1
10 7 10 1
11 7 18 1
12 7 23 1
13 8 11 1
14 8 19 1
15 9 28 3
16 10 13 1
17 10 14 1
18 11 12 1
19 11 15 1
20 12 16 1
21 13 14 1
22 17 21 1
23 17 24 1
24 18 21 1
25 18 22 1
26 19 20 1
27 21 28 1
28 22 25 1
29 22 27 1
30 23 26 1
31 24 25 1
32 26 27 1
33 26 29 1
34 6 30 1
35 7 31 1
36 8 32 1
37 8 33 1
38 10 34 1
39 11 35 1
40 12 36 1
41 13 37 1
42 13 38 1
43 14 39 1
44 14 40 1
45 15 41 1
46 15 42 1
47 16 43 1
48 16 44 1
49 17 45 1
50 18 46 1
51 19 47 1
52 19 48 1
53 20 49 1
54 20 50 1
55 21 51 1
56 22 52 1
57 23 53 1
58 23 54 1
59 24 55 1
60 25 56 1
61 25 57 1
62 26 58 1
@<TRIPOS>MOLECULE
FDBD01645
74 77 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 6.7502 -1.5363 -0.9178 F 1 UNK -0.1659
2 F1 6.6627 0.0804 -2.3608 F 1 UNK -0.1659
3 F2 7.6638 0.3818 -0.4540 F 1 UNK -0.1659
4 F3 2.2314 3.8337 0.6850 F 1 UNK -0.1659
5 F4 4.3406 4.3385 0.7142 F 1 UNK -0.1659
6 F5 3.3263 4.0267 -1.1839 F 1 UNK -0.1659
7 O 0.1797 -0.5461 2.3793 O.2 1 UNK -0.2743
8 N -5.1358 1.1705 -0.1420 N.pl3 1 UNK -0.3050
9 N1 -7.7752 2.2340 -0.3909 N.4 1 UNK 0.2353
10 N2 0.1578 -0.5122 0.0550 N.am 1 UNK -0.2718
11 N3 -2.7928 1.6697 -0.0524 N.ar 1 UNK -0.2384
12 C -5.9806 0.7807 -1.2750 C.3 1 UNK 0.0538
13 C1 -5.4779 2.4482 0.4956 C.3 1 UNK 0.0538
14 C2 -7.4617 0.8953 -0.9053 C.3 1 UNK -0.0160
15 C3 -6.9747 2.5081 0.8089 C.3 1 UNK -0.0160
16 C4 2.3036 -1.1475 1.4108 C.3 1 UNK 0.0667
17 C5 -3.8031 0.7466 -0.0918 C.ar 1 UNK 0.1222
18 C6 3.2567 -0.1465 0.7443 C.ar 1 UNK -0.0319
19 C7 0.8080 -0.7094 1.3238 C.2 1 UNK 0.2296
20 C8 -1.1857 -0.1355 0.0053 C.ar 1 UNK 0.0620
21 C9 -2.2183 -1.0659 -0.0350 C.ar 1 UNK 0.0085
22 C10 2.7116 -1.1728 2.9118 C.3 1 UNK -0.0474
23 C11 2.4167 -2.6131 0.9266 C.3 1 UNK -0.0474
24 C12 -9.2023 2.3476 -0.0922 C.3 1 UNK -0.0430
25 C13 -3.5379 -0.6300 -0.0840 C.ar 1 UNK -0.0122
26 C14 -1.5229 1.2084 -0.0053 C.ar 1 UNK 0.0517
27 C15 2.9053 1.1815 0.7294 C.ar 1 UNK -0.0459
28 C16 4.4215 -0.6207 0.1912 C.ar 1 UNK -0.0459
29 C17 -1.9502 -2.4910 -0.0269 C.ar 1 UNK -0.0130
30 C18 0.9297 -0.7132 -1.2094 C.3 1 UNK 0.0084
31 C19 3.7719 2.0915 0.1238 C.ar 1 UNK 0.0556
32 C20 5.2882 0.2892 -0.4146 C.ar 1 UNK 0.0556
33 C21 4.9634 1.6454 -0.4482 C.ar 1 UNK -0.0385
34 C22 -1.7720 -3.1960 -1.2168 C.ar 1 UNK -0.0427
35 C23 -1.8716 -3.1550 1.1968 C.ar 1 UNK -0.0537
36 C24 6.5627 -0.1876 -1.0253 C.3 1 UNK 0.4174
37 C25 3.4248 3.5416 0.0881 C.3 1 UNK 0.4174
38 C26 -1.5147 -4.5666 -1.1828 C.ar 1 UNK -0.0583
39 C27 -1.8489 -2.5172 -2.5469 C.3 1 UNK -0.0391
40 C28 -1.6144 -4.5256 1.2307 C.ar 1 UNK -0.0612
41 C29 -1.4360 -5.2313 0.0410 C.ar 1 UNK -0.0615
42 H -7.5440 2.9238 -1.1058 H 1 UNK 0.2032
43 H1 -5.7625 -0.2315 -1.5447 H 1 UNK 0.0517
44 H2 -5.7782 1.4341 -2.0978 H 1 UNK 0.0517
45 H3 -5.2243 3.2505 -0.1654 H 1 UNK 0.0517
46 H4 -4.9295 2.5359 1.4102 H 1 UNK 0.0517
47 H5 -8.0549 0.7075 -1.7758 H 1 UNK 0.0830
48 H6 -7.6781 0.1781 -0.1413 H 1 UNK 0.0830
49 H7 -7.2049 1.7788 1.5572 H 1 UNK 0.0830
50 H8 -7.2105 3.4915 1.1585 H 1 UNK 0.0830
51 H9 2.6552 -0.1827 3.3135 H 1 UNK 0.0243
52 H10 3.7131 -1.5383 3.0031 H 1 UNK 0.0243
53 H11 2.0471 -1.8149 3.4513 H 1 UNK 0.0243
54 H12 2.1477 -2.6688 -0.1075 H 1 UNK 0.0243
55 H13 1.7573 -3.2302 1.5004 H 1 UNK 0.0243
56 H14 3.4233 -2.9536 1.0522 H 1 UNK 0.0243
57 H15 -9.4679 1.6315 0.6572 H 1 UNK 0.0778
58 H16 -9.7686 2.1609 -0.9806 H 1 UNK 0.0778
59 H17 -9.4145 3.3335 0.2654 H 1 UNK 0.0778
60 H18 -4.3124 -1.3114 -0.1142 H 1 UNK 0.0658
61 H19 -0.7574 1.8999 0.0246 H 1 UNK 0.0849
62 H20 2.0208 1.4985 1.1563 H 1 UNK 0.0626
63 H21 4.6500 -1.6266 0.2231 H 1 UNK 0.0626
64 H22 1.9339 -0.9971 -0.9729 H 1 UNK 0.0433
65 H23 0.9394 0.1981 -1.7701 H 1 UNK 0.0433
66 H24 0.4683 -1.4844 -1.7902 H 1 UNK 0.0433
67 H25 5.6045 2.3186 -0.8962 H 1 UNK 0.0629
68 H26 -2.0037 -2.6326 2.0770 H 1 UNK 0.0624
69 H27 -1.3826 -5.0888 -2.0631 H 1 UNK 0.0620
70 H28 -2.0508 -1.4761 -2.4049 H 1 UNK 0.0278
71 H29 -2.6334 -2.9568 -3.1268 H 1 UNK 0.0278
72 H30 -0.9176 -2.6330 -3.0608 H 1 UNK 0.0278
73 H31 -1.5561 -5.0174 2.1361 H 1 UNK 0.0618
74 H32 -1.2458 -6.2453 0.0661 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 36 1
2 2 36 1
3 3 36 1
4 4 37 1
5 5 37 1
6 6 37 1
7 7 19 2
8 8 12 1
9 8 13 1
10 8 17 1
11 9 14 1
12 9 15 1
13 9 24 1
14 10 19 am
15 10 20 1
16 10 30 1
17 11 17 ar
18 11 26 ar
19 12 14 1
20 13 15 1
21 16 18 1
22 16 19 1
23 16 22 1
24 16 23 1
25 17 25 ar
26 18 27 ar
27 18 28 ar
28 20 21 ar
29 20 26 ar
30 21 25 ar
31 21 29 1
32 27 31 ar
33 28 32 ar
34 29 34 ar
35 29 35 ar
36 31 33 ar
37 31 37 1
38 32 33 ar
39 32 36 1
40 34 38 ar
41 34 39 1
42 35 40 ar
43 38 41 ar
44 40 41 ar
45 9 42 1
46 12 43 1
47 12 44 1
48 13 45 1
49 13 46 1
50 14 47 1
51 14 48 1
52 15 49 1
53 15 50 1
54 22 51 1
55 22 52 1
56 22 53 1
57 23 54 1
58 23 55 1
59 23 56 1
60 24 57 1
61 24 58 1
62 24 59 1
63 25 60 1
64 26 61 1
65 27 62 1
66 28 63 1
67 30 64 1
68 30 65 1
69 30 66 1
70 33 67 1
71 35 68 1
72 38 69 1
73 39 70 1
74 39 71 1
75 39 72 1
76 40 73 1
77 41 74 1
@<TRIPOS>MOLECULE
FDBD01646
100 104 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 8.9319 2.4282 0.1885 C.3 1 UNK 0.0365
2 O 10.2312 1.9397 -0.1549 O.3 1 UNK -0.3807
3 C1 11.2216 2.6585 0.5843 C.3 1 UNK 0.0706
4 C2 12.6194 2.1343 0.2082 C.3 1 UNK 0.0711
5 O1 13.6127 2.8556 0.9436 O.3 1 UNK -0.3752
6 C3 14.9182 2.3834 0.5948 C.3 1 UNK 0.0711
7 C4 15.2752 2.7989 -0.8471 C.3 1 UNK 0.0711
8 O2 16.5031 2.1883 -1.2576 O.3 1 UNK -0.3752
9 C5 17.6003 2.7645 -0.5424 C.3 1 UNK 0.0711
10 C6 18.9109 2.0975 -0.9974 C.3 1 UNK 0.0711
11 O3 20.0136 2.7004 -0.3133 O.3 1 UNK -0.3752
12 C7 21.2401 2.0907 -0.7290 C.3 1 UNK 0.0711
13 C8 21.3354 0.6455 -0.1978 C.3 1 UNK 0.0711
14 O4 22.5828 0.0517 -0.5739 O.3 1 UNK -0.3752
15 C9 23.6565 0.6784 0.1349 C.3 1 UNK 0.0711
16 C10 24.9910 0.0209 -0.2620 C.3 1 UNK 0.0711
17 O5 26.0671 0.7283 0.3591 O.3 1 UNK -0.3752
18 C11 27.3083 0.1018 0.0258 C.3 1 UNK 0.0711
19 C12 28.4598 0.8724 0.6969 C.3 1 UNK 0.0711
20 O6 29.6615 0.0989 0.6273 O.3 1 UNK -0.3752
21 C13 30.7288 0.7987 1.2747 C.3 1 UNK 0.0711
22 C14 31.1562 2.0248 0.4413 C.3 1 UNK 0.0715
23 O7 32.3585 2.6009 0.9677 O.3 1 UNK -0.3706
24 C15 33.4451 1.6667 0.9124 C.3 1 UNK 0.0965
25 C16 34.6281 2.2128 1.7344 C.3 1 UNK -0.0203
26 C17 35.7103 1.1224 1.8368 C.3 1 UNK -0.0152
27 C18 36.3002 0.9229 0.4296 C.3 1 UNK 0.1219
28 C19 37.3476 -0.2219 0.4046 C.3 1 UNK 0.0139
29 C20 36.8063 -1.6141 0.8488 C.3 1 UNK 0.0187
30 C21 35.3596 -1.8555 0.4137 C.ar 1 UNK -0.0343
31 C22 34.6481 -3.0485 0.5862 C.ar 1 UNK -0.0544
32 C23 33.2957 -3.1261 0.2151 C.ar 1 UNK -0.0162
33 C24 32.6153 -2.0221 -0.3183 C.ar 1 UNK 0.1588
34 C25 33.3352 -0.8421 -0.5050 C.ar 1 UNK 0.1664
35 C26 34.6747 -0.8093 -0.1877 C.ar 1 UNK 0.0142
36 C27 35.1950 0.5403 -0.5749 C.3 1 UNK 0.0775
37 C28 33.8336 1.3063 -0.5463 C.3 1 UNK 0.1390
38 O8 32.8169 0.3536 -0.9845 O.3 1 UNK -0.4813
39 C29 35.7885 0.4502 -1.9955 C.3 1 UNK 0.0036
40 C30 36.9470 -0.5722 -2.0073 C.3 1 UNK -0.0302
41 N 37.9330 -0.2814 -0.9497 N.4 1 UNK 0.2425
42 C31 39.0463 -1.2401 -1.0211 C.3 1 UNK -0.0129
43 C32 40.2296 -0.7100 -0.2643 C.2 1 UNK -0.0465
44 C33 41.3213 -0.2875 -0.9059 C.2 1 UNK -0.0977
45 O9 31.2675 -2.0998 -0.6475 O.3 1 UNK -0.5033
46 O10 36.9255 2.1422 0.0166 O.3 1 UNK -0.3820
47 H 8.1908 1.8901 -0.3648 H 1 UNK 0.0524
48 H1 8.8681 3.4696 -0.0490 H 1 UNK 0.0524
49 H2 8.7645 2.2905 1.2363 H 1 UNK 0.0524
50 H3 11.0573 2.5176 1.6322 H 1 UNK 0.0582
51 H4 11.1557 3.7007 0.3513 H 1 UNK 0.0582
52 H5 12.7818 2.2720 -0.8404 H 1 UNK 0.0583
53 H6 12.6858 1.0931 0.4455 H 1 UNK 0.0583
54 H7 14.9381 1.3162 0.6689 H 1 UNK 0.0583
55 H8 15.6324 2.8130 1.2658 H 1 UNK 0.0583
56 H9 15.3796 3.8629 -0.8909 H 1 UNK 0.0583
57 H10 14.4934 2.4766 -1.5027 H 1 UNK 0.0583
58 H11 17.4648 2.6071 0.5073 H 1 UNK 0.0583
59 H12 17.6452 3.8150 -0.7407 H 1 UNK 0.0583
60 H13 19.0306 2.2287 -2.0526 H 1 UNK 0.0583
61 H14 18.8776 1.0524 -0.7702 H 1 UNK 0.0583
62 H15 22.0624 2.6600 -0.3488 H 1 UNK 0.0583
63 H16 21.2688 2.0678 -1.7984 H 1 UNK 0.0583
64 H17 20.5332 0.0671 -0.6063 H 1 UNK 0.0583
65 H18 21.2709 0.6655 0.8701 H 1 UNK 0.0583
66 H19 23.5026 0.5644 1.1876 H 1 UNK 0.0583
67 H20 23.6858 1.7190 -0.1123 H 1 UNK 0.0583
68 H21 25.1055 0.0571 -1.3252 H 1 UNK 0.0583
69 H22 24.9986 -0.9995 0.0599 H 1 UNK 0.0583
70 H23 27.4411 0.1127 -1.0359 H 1 UNK 0.0583
71 H24 27.3041 -0.9111 0.3708 H 1 UNK 0.0583
72 H25 28.2145 1.0573 1.7219 H 1 UNK 0.0583
73 H26 28.6070 1.8030 0.1896 H 1 UNK 0.0583
74 H27 31.5648 0.1402 1.3863 H 1 UNK 0.0583
75 H28 30.3915 1.1330 2.2335 H 1 UNK 0.0583
76 H29 30.3757 2.7563 0.4669 H 1 UNK 0.0583
77 H30 31.3374 1.7104 -0.5653 H 1 UNK 0.0583
78 H31 33.1338 0.7421 1.3519 H 1 UNK 0.0633
79 H32 34.2919 2.4783 2.7149 H 1 UNK 0.0292
80 H33 35.0320 3.0804 1.2558 H 1 UNK 0.0292
81 H34 35.2761 0.2081 2.1839 H 1 UNK 0.0296
82 H35 36.4738 1.4128 2.5279 H 1 UNK 0.0296
83 H36 38.0919 0.0111 1.1372 H 1 UNK 0.0883
84 H37 36.8569 -1.6758 1.9158 H 1 UNK 0.0369
85 H38 37.4124 -2.3599 0.3782 H 1 UNK 0.0369
86 H39 35.1191 -3.8744 0.9877 H 1 UNK 0.0622
87 H40 32.7904 -4.0175 0.3380 H 1 UNK 0.0655
88 H41 33.9063 2.1879 -1.1483 H 1 UNK 0.0769
89 H42 36.1577 1.4106 -2.2891 H 1 UNK 0.0328
90 H43 35.0285 0.1351 -2.6796 H 1 UNK 0.0328
91 H44 37.4354 -0.5337 -2.9585 H 1 UNK 0.0815
92 H45 36.5390 -1.5451 -1.8287 H 1 UNK 0.0815
93 H46 38.2907 0.6575 -1.1257 H 1 UNK 0.2041
94 H47 39.3190 -1.3909 -2.0447 H 1 UNK 0.0861
95 H48 38.7388 -2.1685 -0.5869 H 1 UNK 0.0861
96 H49 40.1986 -0.6717 0.7665 H 1 UNK 0.0619
97 H50 41.3601 -0.3226 -1.9366 H 1 UNK 0.0534
98 H51 42.1265 0.0742 -0.3712 H 1 UNK 0.0534
99 H52 30.7984 -2.9002 -0.5158 H 1 UNK 0.2923
100 H53 37.6202 2.3802 0.6504 H 1 UNK 0.2105
@<TRIPOS>BOND
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 7 1
7 7 8 1
8 8 9 1
9 9 10 1
10 10 11 1
11 11 12 1
12 12 13 1
13 13 14 1
14 14 15 1
15 15 16 1
16 16 17 1
17 17 18 1
18 18 19 1
19 19 20 1
20 20 21 1
21 21 22 1
22 22 23 1
23 23 24 1
24 24 25 1
25 24 37 1
26 25 26 1
27 26 27 1
28 27 28 1
29 27 36 1
30 27 46 1
31 28 29 1
32 28 41 1
33 29 30 1
34 30 31 ar
35 30 35 ar
36 31 32 ar
37 32 33 ar
38 33 34 ar
39 33 45 1
40 34 35 ar
41 34 38 1
42 36 35 1
43 36 37 1
44 36 39 1
45 37 38 1
46 39 40 1
47 40 41 1
48 41 42 1
49 42 43 1
50 43 44 2
51 1 47 1
52 1 48 1
53 1 49 1
54 3 50 1
55 3 51 1
56 4 52 1
57 4 53 1
58 6 54 1
59 6 55 1
60 7 56 1
61 7 57 1
62 9 58 1
63 9 59 1
64 10 60 1
65 10 61 1
66 12 62 1
67 12 63 1
68 13 64 1
69 13 65 1
70 15 66 1
71 15 67 1
72 16 68 1
73 16 69 1
74 18 70 1
75 18 71 1
76 19 72 1
77 19 73 1
78 21 74 1
79 21 75 1
80 22 76 1
81 22 77 1
82 24 78 1
83 25 79 1
84 25 80 1
85 26 81 1
86 26 82 1
87 28 83 1
88 29 84 1
89 29 85 1
90 31 86 1
91 32 87 1
92 37 88 1
93 39 89 1
94 39 90 1
95 40 91 1
96 40 92 1
97 41 93 1
98 42 94 1
99 42 95 1
100 43 96 1
101 44 97 1
102 44 98 1
103 45 99 1
104 46 100 1
@<TRIPOS>MOLECULE
FDBD01647
81 84 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.4985 -2.2254 -1.7229 S.3 1 UNK -0.1310
2 S1 -6.9076 1.7370 -2.5627 S.2 1 UNK 0.0491
3 O -1.7570 -2.2923 2.7529 O.2 1 UNK -0.2731
4 O1 1.6406 -1.7027 2.7936 O.co2 1 UNK -0.5433
5 O2 1.6088 -3.9842 2.9577 O.co2 1 UNK -0.5433
6 O3 -4.4087 -0.8439 1.6607 O.2 1 UNK -0.2683
7 O4 -2.4862 1.5455 1.2176 O.2 1 UNK -0.3811
8 O5 3.4505 2.1146 0.6961 O.2 1 UNK -0.2528
9 O6 0.7376 2.8843 1.9968 O.co2 1 UNK -0.5457
10 O7 -0.4524 1.1469 2.8239 O.co2 1 UNK -0.5457
11 N -0.5168 -2.8938 0.8437 N.am 1 UNK -0.2532
12 N1 -2.9420 -1.2837 -0.1184 N.am 1 UNK -0.2963
13 N2 3.8714 -2.0666 -0.6187 N.4 1 UNK 0.3378
14 N3 4.8153 -2.1003 -1.7205 N.4 1 UNK 0.3567
15 N4 4.8471 1.4101 -1.0662 N.am 1 UNK -0.2816
16 N5 6.1710 -0.6232 -3.0048 N.4 1 UNK 0.2575
17 N6 -3.4927 1.8361 0.2861 N.2 1 UNK -0.0751
18 N7 -6.0403 -0.2765 -1.2921 N.ar 1 UNK -0.2024
19 N8 -5.6080 2.0322 -1.5505 N.ar 1 UNK -0.1854
20 N9 4.7149 3.6597 -0.4693 N.am 1 UNK -0.2943
21 N10 -7.8877 -0.7541 -2.7170 N.pl3 1 UNK -0.3363
22 N11 2.6276 6.6235 0.3831 N.4 1 UNK 0.2196
23 C -1.2243 -3.1990 -0.3846 C.3 1 UNK 0.1041
24 C1 -2.4738 -2.6034 0.3030 C.3 1 UNK 0.1286
25 C2 -1.5951 -2.5707 1.5880 C.2 1 UNK 0.2438
26 C3 0.8305 -2.9679 0.9902 C.2 1 UNK 0.0649
27 C4 1.6463 -3.0564 -0.0856 C.2 1 UNK 0.0092
28 C5 1.1516 -2.9831 -1.5279 C.3 1 UNK 0.0237
29 C6 3.1443 -3.2234 -0.0034 C.3 1 UNK 0.0204
30 C7 1.4211 -2.8754 2.3919 C.2 1 UNK 0.0861
31 C8 -3.8610 -0.5485 0.6106 C.2 1 UNK 0.2700
32 C9 3.7932 -0.7361 -0.2658 C.3 1 UNK 0.0261
33 C10 5.2807 -0.8315 -2.0109 C.3 1 UNK 0.0463
34 C11 4.6577 0.0480 -1.1144 C.3 1 UNK 0.1548
35 C12 -4.1853 0.7805 -0.0191 C.2 1 UNK 0.2085
36 C13 5.1873 -3.3249 -2.3946 C.3 1 UNK -0.0092
37 C14 -5.3123 0.8610 -0.9867 C.ar 1 UNK 0.1969
38 C15 4.2590 2.3664 -0.1942 C.2 1 UNK 0.3005
39 C16 -1.4060 2.4380 0.9924 C.3 1 UNK 0.1718
40 C17 -6.9642 0.0693 -2.1615 C.ar 1 UNK 0.1758
41 C18 -0.8908 2.2084 -0.4253 C.3 1 UNK -0.0172
42 C19 -1.9173 3.8605 1.2009 C.3 1 UNK -0.0172
43 C20 4.2780 4.8231 0.2676 C.3 1 UNK 0.0530
44 C21 -0.3512 2.0740 2.0290 C.2 1 UNK 0.0871
45 C22 3.0451 5.4474 -0.3690 C.3 1 UNK -0.0194
46 H -2.5892 -0.9025 -0.9547 H 1 UNK 0.1499
47 H1 3.3725 -2.8476 -0.1926 H 1 UNK 0.2361
48 H2 5.2334 -2.7990 -2.3349 H 1 UNK 0.2425
49 H3 5.4785 1.7733 -1.7286 H 1 UNK 0.1511
50 H4 6.4013 -1.5131 -3.4470 H 1 UNK 0.2052
51 H5 7.0183 -0.2052 -2.6203 H 1 UNK 0.2052
52 H6 5.7658 0.0060 -3.6979 H 1 UNK 0.2052
53 H7 5.3639 3.7831 -1.1992 H 1 UNK 0.1504
54 H8 -8.5408 -0.3975 -3.3616 H 1 UNK 0.1442
55 H9 -7.9050 -1.7084 -2.4756 H 1 UNK 0.1442
56 H10 1.8013 7.0312 -0.0544 H 1 UNK 0.1995
57 H11 3.3827 7.3092 0.3886 H 1 UNK 0.1995
58 H12 2.4066 6.3534 1.3415 H 1 UNK 0.1995
59 H13 -1.2930 -4.1594 -0.8514 H 1 UNK 0.0644
60 H14 -3.4236 -3.0890 0.2198 H 1 UNK 0.0622
61 H15 1.8534 -2.4064 -2.0934 H 1 UNK 0.0425
62 H16 1.0665 -3.9924 -1.8728 H 1 UNK 0.0425
63 H17 3.4274 -3.3019 1.0255 H 1 UNK 0.0880
64 H18 3.4091 -4.1071 -0.5455 H 1 UNK 0.0880
65 H19 4.0970 -0.6209 0.7537 H 1 UNK 0.0852
66 H20 2.7844 -0.3991 -0.3825 H 1 UNK 0.0852
67 H21 5.8864 -0.1540 -2.5757 H 1 UNK 0.1507
68 H22 4.7578 1.1090 -1.0183 H 1 UNK 0.0673
69 H23 4.6491 -4.1450 -1.9671 H 1 UNK 0.0795
70 H24 6.2383 -3.4898 -2.2804 H 1 UNK 0.0795
71 H25 4.9496 -3.2458 -3.4349 H 1 UNK 0.0795
72 H26 -1.6526 2.4725 -1.1288 H 1 UNK 0.0273
73 H27 -0.6335 1.1772 -0.5486 H 1 UNK 0.0273
74 H28 -0.0251 2.8145 -0.5927 H 1 UNK 0.0273
75 H29 -2.6551 4.0866 0.4596 H 1 UNK 0.0273
76 H30 -1.1025 4.5486 1.1146 H 1 UNK 0.0273
77 H31 -2.3529 3.9438 2.1747 H 1 UNK 0.0273
78 H32 5.0677 5.5450 0.2801 H 1 UNK 0.0515
79 H33 4.0282 4.5194 1.2627 H 1 UNK 0.0515
80 H34 3.2738 5.7342 -1.3742 H 1 UNK 0.0829
81 H35 2.2504 4.7310 -0.3638 H 1 UNK 0.0829
@<TRIPOS>BOND
1 1 23 1
2 1 28 1
3 2 19 ar
4 2 40 ar
5 3 25 2
6 4 30 ar
7 5 30 ar
8 6 31 2
9 7 17 1
10 7 39 1
11 8 38 2
12 9 44 ar
13 10 44 ar
14 11 23 1
15 11 25 am
16 11 26 1
17 12 24 1
18 12 31 am
19 13 14 1
20 13 29 1
21 13 32 1
22 14 33 1
23 14 36 1
24 15 34 1
25 15 38 am
26 16 33 1
27 17 35 2
28 18 37 ar
29 18 40 ar
30 19 37 ar
31 20 38 am
32 20 43 1
33 21 40 1
34 22 45 1
35 23 24 1
36 24 25 1
37 26 27 2
38 26 30 1
39 27 28 1
40 27 29 1
41 31 35 1
42 32 34 1
43 33 34 1
44 35 37 1
45 39 41 1
46 39 42 1
47 39 44 1
48 43 45 1
49 12 46 1
50 13 47 1
51 14 48 1
52 15 49 1
53 16 50 1
54 16 51 1
55 16 52 1
56 20 53 1
57 21 54 1
58 21 55 1
59 22 56 1
60 22 57 1
61 22 58 1
62 23 59 1
63 24 60 1
64 28 61 1
65 28 62 1
66 29 63 1
67 29 64 1
68 32 65 1
69 32 66 1
70 33 67 1
71 34 68 1
72 36 69 1
73 36 70 1
74 36 71 1
75 41 72 1
76 41 73 1
77 41 74 1
78 42 75 1
79 42 76 1
80 42 77 1
81 43 78 1
82 43 79 1
83 45 80 1
84 45 81 1
@<TRIPOS>MOLECULE
FDBD01648
58 62 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -7.6602 -1.7062 -0.1885 O.2 1 UNK -0.2706
2 O1 4.9849 -1.8094 -1.0137 O.3 1 UNK -0.4560
3 N -5.3735 -1.4666 0.1578 N.am 1 UNK -0.2916
4 N1 -2.0934 0.4595 0.5165 N.ar 1 UNK -0.0854
5 N2 -1.0736 -0.3986 0.3286 N.ar 1 UNK -0.1599
6 N3 -2.5423 2.8385 0.4755 N.ar 1 UNK -0.1725
7 N4 -0.5439 4.1240 -0.0762 N.ar 1 UNK -0.2200
8 N5 1.5679 3.1012 -0.5133 N.pl3 1 UNK -0.3423
9 C -3.4659 -0.0771 0.8739 C.3 1 UNK 0.2014
10 C1 -3.4571 -0.8194 2.2254 C.3 1 UNK 0.0150
11 C2 -4.0398 -0.9823 -0.2298 C.3 1 UNK 0.0796
12 C3 -4.8433 -1.3788 2.5555 C.3 1 UNK -0.0310
13 C4 -5.3893 -2.2275 1.4092 C.3 1 UNK 0.0154
14 C5 -1.7430 1.7668 0.3530 C.ar 1 UNK 0.3425
15 C6 -0.3962 1.7643 0.0349 C.ar 1 UNK 0.1377
16 C7 -6.5610 -1.2760 -0.5422 C.2 1 UNK 0.2391
17 C8 -0.0430 0.4021 0.0356 C.ar 1 UNK 0.1221
18 C9 0.2043 2.9998 -0.1835 C.ar 1 UNK 0.1354
19 C10 1.2526 -0.1683 -0.2351 C.ar 1 UNK 0.0046
20 C11 -6.5034 -0.4966 -1.7947 C.2 1 UNK -0.0067
21 C12 -1.8520 3.9756 0.2422 C.ar 1 UNK 0.1246
22 C13 2.1563 -0.3716 0.8078 C.ar 1 UNK -0.0490
23 C14 1.6027 -0.5174 -1.5394 C.ar 1 UNK -0.0490
24 C15 -7.3764 -0.7719 -2.7661 C.2 1 UNK -0.0938
25 C16 3.4101 -0.9240 0.5465 C.ar 1 UNK -0.0187
26 C17 2.8567 -1.0699 -1.8008 C.ar 1 UNK -0.0187
27 C18 3.7603 -1.2731 -0.7578 C.ar 1 UNK 0.1285
28 C19 6.0850 -1.2150 -0.4189 C.ar 1 UNK 0.1284
29 C20 6.2131 0.1741 -0.4199 C.ar 1 UNK -0.0193
30 C21 7.0655 -2.0053 0.1810 C.ar 1 UNK -0.0193
31 C22 7.3217 0.7728 0.1786 C.ar 1 UNK -0.0583
32 C23 8.1741 -1.4065 0.7796 C.ar 1 UNK -0.0583
33 C24 8.3022 -0.0175 0.7784 C.ar 1 UNK -0.0615
34 H -1.0838 -1.3810 0.3917 H 1 UNK 0.2367
35 H1 1.9735 3.9855 -0.6639 H 1 UNK 0.1437
36 H2 2.1167 2.2878 -0.5936 H 1 UNK 0.1437
37 H3 -4.1062 0.7753 0.9651 H 1 UNK 0.1108
38 H4 -3.1623 -0.1384 2.9963 H 1 UNK 0.0331
39 H5 -2.7678 -1.6352 2.1608 H 1 UNK 0.0331
40 H6 -4.1161 -0.4255 -1.1403 H 1 UNK 0.0531
41 H7 -3.3894 -1.8203 -0.3695 H 1 UNK 0.0531
42 H8 -5.5135 -0.5644 2.7355 H 1 UNK 0.0282
43 H9 -4.7581 -1.9994 3.4230 H 1 UNK 0.0282
44 H10 -4.7826 -3.1018 1.2979 H 1 UNK 0.0465
45 H11 -6.3979 -2.5058 1.6334 H 1 UNK 0.0465
46 H12 -5.8000 0.2485 -1.9171 H 1 UNK 0.0663
47 H13 -2.3949 4.8501 0.3166 H 1 UNK 0.1050
48 H14 1.8972 -0.1133 1.7728 H 1 UNK 0.0625
49 H15 0.9341 -0.3670 -2.3110 H 1 UNK 0.0625
50 H16 -8.0762 -1.5189 -2.6345 H 1 UNK 0.0536
51 H17 -7.3516 -0.2378 -3.6488 H 1 UNK 0.0536
52 H18 4.0787 -1.0744 1.3181 H 1 UNK 0.0654
53 H19 3.1158 -1.3283 -2.7658 H 1 UNK 0.0654
54 H20 5.4876 0.7588 -0.8635 H 1 UNK 0.0654
55 H21 6.9707 -3.0329 0.1820 H 1 UNK 0.0654
56 H22 7.4165 1.8004 0.1776 H 1 UNK 0.0619
57 H23 8.8995 -1.9912 1.2234 H 1 UNK 0.0619
58 H24 9.1224 0.4254 1.2213 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 16 2
2 2 27 1
3 2 28 1
4 3 11 1
5 3 13 1
6 3 16 am
7 4 5 ar
8 4 9 1
9 4 14 ar
10 5 17 ar
11 6 14 ar
12 6 21 ar
13 7 18 ar
14 7 21 ar
15 8 18 1
16 9 10 1
17 9 11 1
18 10 12 1
19 12 13 1
20 14 15 ar
21 15 17 ar
22 15 18 ar
23 16 20 1
24 17 19 1
25 19 22 ar
26 19 23 ar
27 20 24 2
28 22 25 ar
29 23 26 ar
30 25 27 ar
31 26 27 ar
32 28 29 ar
33 28 30 ar
34 29 31 ar
35 30 32 ar
36 31 33 ar
37 32 33 ar
38 5 34 1
39 8 35 1
40 8 36 1
41 9 37 1
42 10 38 1
43 10 39 1
44 11 40 1
45 11 41 1
46 12 42 1
47 12 43 1
48 13 44 1
49 13 45 1
50 20 46 1
51 21 47 1
52 22 48 1
53 23 49 1
54 24 50 1
55 24 51 1
56 25 52 1
57 26 53 1
58 29 54 1
59 30 55 1
60 31 56 1
61 32 57 1
62 33 58 1
@<TRIPOS>MOLECULE
FDBD01649
50 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 5.5173 -0.3501 -1.1681 F 1 UNK -0.2045
2 O 3.6532 1.3277 -0.9959 O.2 1 UNK -0.2410
3 N 1.5769 0.7866 -0.0234 N.am 1 UNK -0.1201
4 N1 -1.5066 -0.7135 0.4489 N.pl3 1 UNK -0.3121
5 N2 1.2058 -1.4407 0.7266 N.2 1 UNK -0.0428
6 N3 -3.3742 0.7331 0.8586 N.ar 1 UNK -0.2163
7 N4 -3.6031 -2.4174 -1.0249 N.ar 1 UNK -0.2393
8 N5 -5.7555 -1.8651 -1.2004 N.ar 1 UNK -0.2274
9 N6 -5.6153 0.2192 0.0429 N.ar 1 UNK -0.1936
10 C -0.5562 0.1112 1.1471 C.3 1 UNK 0.1262
11 C1 0.8080 -0.2149 0.5744 C.2 1 UNK 0.3219
12 C2 -0.5672 -0.1800 2.6409 C.3 1 UNK -0.0260
13 C3 2.8988 0.5294 -0.4447 C.2 1 UNK 0.3467
14 C4 3.3702 -0.8576 -0.2477 C.ar 1 UNK 0.1476
15 C5 2.4935 -1.7897 0.3074 C.ar 1 UNK 0.1933
16 C6 0.4824 0.6323 3.3875 C.3 1 UNK -0.0630
17 C7 1.0544 2.1009 -0.2784 C.ar 1 UNK 0.1294
18 C8 -2.8533 -0.4020 0.3192 C.ar 1 UNK 0.1739
19 C9 -3.7360 -1.2290 -0.3649 C.ar 1 UNK 0.2328
20 C10 4.6620 -1.2337 -0.6348 C.ar 1 UNK 0.1420
21 C11 2.9254 -3.1109 0.4734 C.ar 1 UNK -0.0098
22 C12 0.3908 2.3558 -1.4720 C.ar 1 UNK -0.0164
23 C13 1.2183 3.1005 0.6721 C.ar 1 UNK -0.0164
24 C14 -5.0809 -0.9069 -0.4878 C.ar 1 UNK 0.2722
25 C15 5.0797 -2.5528 -0.4635 C.ar 1 UNK -0.0253
26 C16 4.2119 -3.4915 0.0893 C.ar 1 UNK -0.0549
27 C17 -0.1172 3.6313 -1.7191 C.ar 1 UNK -0.0579
28 C18 0.7104 4.3759 0.4252 C.ar 1 UNK -0.0579
29 C19 0.0427 4.6412 -0.7704 C.ar 1 UNK -0.0615
30 C20 -4.8390 -2.7579 -1.5079 C.ar 1 UNK 0.2445
31 C21 -4.6973 0.9689 0.6904 C.ar 1 UNK 0.1226
32 H -1.1827 -1.5479 0.0390 H 1 UNK 0.1484
33 H1 -2.7722 -2.9341 -1.1335 H 1 UNK 0.3109
34 H2 -6.7126 -1.8814 -1.4307 H 1 UNK 0.3123
35 H3 -0.8019 1.1451 1.0222 H 1 UNK 0.0624
36 H4 -0.3702 -1.2209 2.7915 H 1 UNK 0.0286
37 H5 -1.5290 0.0909 3.0236 H 1 UNK 0.0286
38 H6 1.4557 0.3791 3.0221 H 1 UNK 0.0230
39 H7 0.4258 0.4129 4.4332 H 1 UNK 0.0230
40 H8 0.3032 1.6756 3.2317 H 1 UNK 0.0230
41 H9 2.2865 -3.8099 0.8836 H 1 UNK 0.0661
42 H10 0.2744 1.6061 -2.1716 H 1 UNK 0.0658
43 H11 1.7128 2.9007 1.5556 H 1 UNK 0.0658
44 H12 6.0317 -2.8336 -0.7462 H 1 UNK 0.0646
45 H13 4.5202 -4.4683 0.2148 H 1 UNK 0.0620
46 H14 -0.6112 3.8276 -2.6036 H 1 UNK 0.0619
47 H15 0.8286 5.1232 1.1270 H 1 UNK 0.0619
48 H16 -0.3331 5.5848 -0.9531 H 1 UNK 0.0618
49 H17 -5.0292 -3.6152 -2.0500 H 1 UNK 0.1582
50 H18 -5.0523 1.8400 1.1148 H 1 UNK 0.1049
@<TRIPOS>BOND
1 1 20 1
2 2 13 2
3 3 11 1
4 3 13 am
5 3 17 1
6 4 10 1
7 4 18 1
8 5 11 2
9 5 15 1
10 6 18 ar
11 6 31 ar
12 7 19 ar
13 7 30 ar
14 8 24 ar
15 8 30 ar
16 9 24 ar
17 9 31 ar
18 10 11 1
19 10 12 1
20 12 16 1
21 13 14 1
22 14 15 ar
23 14 20 ar
24 15 21 ar
25 17 22 ar
26 17 23 ar
27 18 19 ar
28 19 24 ar
29 20 25 ar
30 21 26 ar
31 22 27 ar
32 23 28 ar
33 25 26 ar
34 27 29 ar
35 28 29 ar
36 4 32 1
37 7 33 1
38 8 34 1
39 10 35 1
40 12 36 1
41 12 37 1
42 16 38 1
43 16 39 1
44 16 40 1
45 21 41 1
46 22 42 1
47 23 43 1
48 25 44 1
49 26 45 1
50 27 46 1
51 28 47 1
52 29 48 1
53 30 49 1
54 31 50 1
@<TRIPOS>MOLECULE
FDBD01650
27 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 3.9923 -1.8996 -0.8706 N.am 1 UNK -0.3278
2 H 4.7577 -1.2845 -0.9414 H 1 UNK 0.1450
3 H1 3.9846 -2.7374 -1.3876 H 1 UNK 0.1450
4 C 2.9570 -1.5954 -0.0673 C.2 1 UNK 0.2311
5 C1 3.0362 -0.2987 0.6931 C.3 1 UNK 0.1036
6 H2 3.5745 -0.6055 1.5655 H 1 UNK 0.0597
7 N1 1.7604 0.3088 0.9586 N.am 1 UNK -0.2704
8 C2 0.9313 0.5051 -0.0727 C.2 1 UNK 0.3304
9 N2 0.8165 1.8323 -0.1396 N.am 1 UNK -0.1358
10 O 0.0060 2.5341 -1.0670 O.3 1 UNK -0.1373
11 S -1.4797 2.7562 -0.4172 S.3 1 UNK 0.0201
12 O1 -2.1123 1.4674 -0.2110 O.3 1 UNK -0.2667
13 O2 -1.3563 3.4418 0.8547 O.2 1 UNK -0.3435
14 O3 -2.2856 3.5534 -1.3208 O.2 1 UNK -0.3435
15 C3 1.7579 2.4556 0.7799 C.3 1 UNK 0.0725
16 H3 1.5489 3.4797 1.0089 H 1 UNK 0.0542
17 C4 3.2032 2.3074 0.2078 C.3 1 UNK -0.0282
18 H4 3.8507 2.6369 0.9933 H 1 UNK 0.0285
19 H5 3.2571 2.8869 -0.6901 H 1 UNK 0.0285
20 O4 0.4587 -0.3133 -0.8441 O.2 1 UNK -0.2502
21 C5 1.7079 1.4009 1.9000 C.3 1 UNK 0.0381
22 H6 2.4308 1.4439 2.6877 H 1 UNK 0.0484
23 H7 0.8046 1.4283 2.4729 H 1 UNK 0.0484
24 C6 3.6815 0.8529 -0.1363 C.3 1 UNK -0.0239
25 H8 4.7237 0.8299 0.1048 H 1 UNK 0.0288
26 H9 3.4638 0.6734 -1.1684 H 1 UNK 0.0288
27 O5 1.9874 -2.3257 0.0572 O.2 1 UNK -0.2740
@<TRIPOS>BOND
1 1 4 am
2 4 27 2
3 4 5 1
4 5 24 1
5 5 7 1
6 24 17 1
7 17 15 1
8 15 21 1
9 15 9 1
10 21 7 1
11 7 8 am
12 8 20 2
13 8 9 am
14 9 10 1
15 10 11 1
16 11 14 2
17 11 13 2
18 11 12 1
19 1 3 1
20 1 2 1
21 5 6 1
22 24 26 1
23 24 25 1
24 17 19 1
25 17 18 1
26 15 16 1
27 21 23 1
28 21 22 1
@<TRIPOS>MOLECULE
FDBD01651
75 78 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 N 19.3042 -4.1607 0.8024 N.ar 1 UNK -0.2211
2 C 19.2412 -5.4693 0.4800 C.ar 1 UNK 0.2213
3 C1 18.1825 -3.4409 1.0075 C.ar 1 UNK 0.0528
4 N1 18.0438 -6.0725 0.3225 N.ar 1 UNK -0.1977
5 C2 16.9341 -4.0499 0.8726 C.ar 1 UNK 0.0991
6 C3 16.8916 -5.3929 0.4876 C.ar 1 UNK 0.1465
7 N2 20.4023 -6.1446 0.3156 N.pl3 1 UNK -0.2806
8 N3 15.7177 -6.0311 0.2822 N.pl3 1 UNK -0.2967
9 C4 14.7678 -5.5468 -0.5498 C.ar 1 UNK 0.0575
10 C5 13.4352 -5.9302 -0.3729 C.ar 1 UNK 0.1095
11 C6 15.1079 -4.6706 -1.5855 C.ar 1 UNK -0.0386
12 C7 12.4576 -5.4655 -1.2569 C.ar 1 UNK -0.0350
13 C8 14.1244 -4.1833 -2.4492 C.ar 1 UNK -0.0599
14 C9 12.7971 -4.5877 -2.2890 C.ar 1 UNK -0.0598
15 Cl 15.4722 -3.1390 1.1915 Cl 1 UNK -0.0784
16 C10 20.4866 -7.4932 0.2303 C.ar 1 UNK 0.0760
17 C11 19.4330 -8.3172 0.6390 C.ar 1 UNK -0.0337
18 C12 21.6572 -8.0699 -0.2711 C.ar 1 UNK 0.1423
19 C13 19.5346 -9.7067 0.5431 C.ar 1 UNK -0.0450
20 C14 21.7569 -9.4615 -0.3705 C.ar 1 UNK -0.0144
21 C15 20.7020 -10.2827 0.0354 C.ar 1 UNK -0.0374
22 C16 20.8296 -11.7991 -0.0773 C.3 1 UNK -0.0059
23 C17 21.0297 -12.2014 -1.5521 C.3 1 UNK -0.0056
24 C18 22.0183 -12.2915 0.7721 C.3 1 UNK -0.0056
25 C19 21.2334 -13.7268 -1.6412 C.3 1 UNK -0.0331
26 C20 22.1817 -13.8131 0.5868 C.3 1 UNK -0.0331
27 N4 22.4015 -14.1202 -0.8361 N.4 1 UNK 0.2270
28 O 22.7126 -7.2469 -0.6714 O.3 1 UNK -0.4875
29 C21 23.9585 -7.9083 -0.9330 C.3 1 UNK 0.0947
30 C22 18.3672 -10.5785 0.9950 C.3 1 UNK -0.0394
31 C23 24.5422 -8.4921 0.3688 C.3 1 UNK -0.0281
32 C24 24.9562 -6.8910 -1.5165 C.3 1 UNK -0.0281
33 S 13.0099 -7.0444 0.9440 S.O2 1 UNK 0.0010
34 C25 11.2776 -6.6579 1.2691 C.3 1 UNK 0.0764
35 O1 13.0906 -8.4010 0.4395 O.2 1 UNK -0.1690
36 O2 13.7767 -6.6777 2.1191 O.2 1 UNK -0.1690
37 C26 10.3807 -7.0546 0.0811 C.3 1 UNK -0.0427
38 C27 11.1107 -5.1598 1.5867 C.3 1 UNK -0.0427
39 H 18.2470 -2.4432 1.2633 H 1 UNK 0.0847
40 H1 21.2357 -5.6241 0.2543 H 1 UNK 0.1551
41 H2 15.5484 -6.8780 0.7548 H 1 UNK 0.1537
42 H3 16.0908 -4.3826 -1.7122 H 1 UNK 0.0637
43 H4 11.4786 -5.7728 -1.1464 H 1 UNK 0.0637
44 H5 14.3777 -3.5263 -3.2036 H 1 UNK 0.0618
45 H6 12.0689 -4.2388 -2.9317 H 1 UNK 0.0618
46 H7 18.5707 -7.8936 1.0157 H 1 UNK 0.0640
47 H8 22.6186 -9.8861 -0.7476 H 1 UNK 0.0658
48 H9 19.9319 -12.2533 0.2872 H 1 UNK 0.0353
49 H10 21.8908 -11.7023 -1.9450 H 1 UNK 0.0323
50 H11 20.1673 -11.9213 -2.1201 H 1 UNK 0.0323
51 H12 21.8344 -12.0748 1.8037 H 1 UNK 0.0323
52 H13 22.9126 -11.7944 0.4591 H 1 UNK 0.0323
53 H14 21.3951 -14.0049 -2.6617 H 1 UNK 0.0814
54 H15 20.3623 -14.2227 -1.2669 H 1 UNK 0.0814
55 H16 21.2961 -14.3095 0.9249 H 1 UNK 0.0814
56 H17 23.0229 -14.1505 1.1556 H 1 UNK 0.0814
57 H18 23.2217 -13.6111 -1.1655 H 1 UNK 0.2013
58 H19 22.5444 -15.1252 -0.9358 H 1 UNK 0.2013
59 H20 23.7890 -8.7046 -1.6273 H 1 UNK 0.0727
60 H21 17.5729 -9.9553 1.3494 H 1 UNK 0.0278
61 H22 18.6902 -11.2269 1.7825 H 1 UNK 0.0278
62 H23 18.0197 -11.1648 0.1701 H 1 UNK 0.0278
63 H24 24.7145 -7.7012 1.0686 H 1 UNK 0.0265
64 H25 25.4666 -8.9867 0.1548 H 1 UNK 0.0265
65 H26 23.8507 -9.1936 0.7866 H 1 UNK 0.0265
66 H27 25.1148 -6.1022 -0.8112 H 1 UNK 0.0265
67 H28 24.5611 -6.4841 -2.4238 H 1 UNK 0.0265
68 H29 25.8860 -7.3798 -1.7200 H 1 UNK 0.0265
69 H30 10.9700 -7.2295 2.1197 H 1 UNK 0.0534
70 H31 10.6681 -6.4958 -0.7850 H 1 UNK 0.0248
71 H32 9.3592 -6.8431 0.3192 H 1 UNK 0.0248
72 H33 10.4919 -8.1004 -0.1161 H 1 UNK 0.0248
73 H34 11.4162 -4.5797 0.7410 H 1 UNK 0.0248
74 H35 11.7158 -4.9047 2.4315 H 1 UNK 0.0248
75 H36 10.0842 -4.9543 1.8081 H 1 UNK 0.0248
@<TRIPOS>BOND
1 2 1 ar
2 2 7 1
3 1 3 ar
4 2 4 ar
5 3 5 ar
6 5 15 1
7 4 6 ar
8 6 5 ar
9 6 8 1
10 7 16 1
11 8 9 1
12 9 10 ar
13 10 33 1
14 9 11 ar
15 10 12 ar
16 11 13 ar
17 12 14 ar
18 14 13 ar
19 16 17 ar
20 16 18 ar
21 18 28 1
22 17 19 ar
23 19 30 1
24 18 20 ar
25 19 21 ar
26 21 20 ar
27 21 22 1
28 22 23 1
29 22 24 1
30 23 25 1
31 24 26 1
32 25 27 1
33 27 26 1
34 28 29 1
35 29 31 1
36 29 32 1
37 33 34 1
38 33 35 2
39 33 36 2
40 34 37 1
41 34 38 1
42 3 39 1
43 7 40 1
44 8 41 1
45 11 42 1
46 12 43 1
47 13 44 1
48 14 45 1
49 17 46 1
50 20 47 1
51 22 48 1
52 23 49 1
53 23 50 1
54 24 51 1
55 24 52 1
56 25 53 1
57 25 54 1
58 26 55 1
59 26 56 1
60 27 57 1
61 27 58 1
62 29 59 1
63 30 60 1
64 30 61 1
65 30 62 1
66 31 63 1
67 31 64 1
68 31 65 1
69 32 66 1
70 32 67 1
71 32 68 1
72 34 69 1
73 37 70 1
74 37 71 1
75 37 72 1
76 38 73 1
77 38 74 1
78 38 75 1
@<TRIPOS>MOLECULE
FDBD01652
108 112 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 11.3608 -5.2958 -0.4850 C.3 1 UNK 0.0272
2 C1 12.2220 -5.0165 0.7651 C.3 1 UNK -0.0092
3 C2 11.8758 -4.5189 -1.7155 C.3 1 UNK -0.0325
4 N 10.0248 -4.8144 -0.1942 N.am 1 UNK -0.3106
5 C3 13.2107 -5.0853 -2.2400 C.3 1 UNK -0.0324
6 C4 9.2100 -5.5479 0.5884 C.2 1 UNK 0.2338
7 C5 14.3790 -4.5874 -1.3684 C.3 1 UNK 0.0303
8 C6 7.8777 -4.9226 0.8885 C.3 1 UNK 0.1056
9 O 9.4996 -6.6447 1.0393 O.2 1 UNK -0.2738
10 C7 14.5373 -3.0578 -1.4497 C.3 1 UNK -0.0091
11 N1 15.6091 -5.3039 -1.6484 N.am 1 UNK -0.2780
12 N2 6.8811 -5.9140 1.2557 N.am 1 UNK -0.2877
13 C8 13.9093 -2.4730 -0.1905 C.ar 1 UNK -0.0456
14 C9 16.6334 -5.1950 -0.7806 C.2 1 UNK 0.4008
15 C10 5.5797 -5.5553 1.2898 C.2 1 UNK 0.3029
16 C11 14.6539 -2.4146 0.9901 C.ar 1 UNK -0.0585
17 C12 12.5920 -2.0084 -0.2126 C.ar 1 UNK -0.0585
18 O1 17.6653 -5.9655 -1.1381 O.3 1 UNK -0.4451
19 O2 16.6275 -4.4880 0.2161 O.2 1 UNK -0.2265
20 N3 4.6652 -6.4985 1.6051 N.am 1 UNK -0.2829
21 O3 5.2361 -4.4105 1.0392 O.2 1 UNK -0.2526
22 C13 14.0597 -1.9526 2.1669 C.ar 1 UNK -0.0615
23 C14 11.9911 -1.5670 0.9691 C.ar 1 UNK -0.0615
24 C15 18.7462 -5.8823 -0.2005 C.3 1 UNK 0.1266
25 C16 3.2591 -6.1362 1.6313 C.3 1 UNK 0.0585
26 C17 5.1121 -7.8503 1.8877 C.3 1 UNK 0.0050
27 C18 12.7241 -1.5413 2.1582 C.ar 1 UNK -0.0617
28 C19 19.8365 -6.8723 -0.5904 C.ar 1 UNK 0.0464
29 C20 2.6815 -6.2303 0.2228 C.ar 1 UNK 0.0660
30 C21 20.1825 -7.9873 0.1694 C.ar 1 UNK 0.0412
31 S 20.7694 -6.7490 -1.9887 S.2 1 UNK -0.0770
32 N4 1.5676 -6.9451 -0.0637 N.ar 1 UNK -0.2471
33 C22 3.2243 -5.6033 -0.9004 C.ar 1 UNK 0.0002
34 N5 21.1915 -8.6481 -0.4489 N.ar 1 UNK -0.2553
35 C23 21.6510 -8.1460 -1.6211 C.ar 1 UNK 0.0650
36 C24 1.1889 -6.9067 -1.3608 C.ar 1 UNK 0.0812
37 S1 2.3076 -5.9181 -2.2666 S.2 1 UNK -0.0800
38 C25 -0.0330 -7.6285 -1.9164 C.3 1 UNK 0.0021
39 C26 -1.2998 -7.1288 -1.1971 C.3 1 UNK -0.0567
40 C27 0.1305 -9.1436 -1.6964 C.3 1 UNK -0.0567
41 C28 13.3761 -6.0058 0.9136 C.ar 1 UNK -0.0456
42 C29 13.4402 -7.1693 0.1413 C.ar 1 UNK -0.0585
43 C30 14.5513 -8.0121 0.2314 C.ar 1 UNK -0.0615
44 C31 15.5806 -7.7148 1.1281 C.ar 1 UNK -0.0617
45 C32 15.4867 -6.5879 1.9488 C.ar 1 UNK -0.0615
46 C33 14.3883 -5.7314 1.8368 C.ar 1 UNK -0.0585
47 C34 8.0346 -3.8484 1.9832 C.3 1 UNK 0.0145
48 C35 8.7692 -2.6161 1.4199 C.3 1 UNK -0.0296
49 N6 7.9420 -1.9622 0.3932 N.4 1 UNK 0.2385
50 C36 8.1437 -0.5031 0.4116 C.3 1 UNK -0.0078
51 C37 9.5363 -0.1398 -0.1449 C.3 1 UNK 0.0878
52 O4 9.7037 -0.6788 -1.4624 O.3 1 UNK -0.3693
53 C38 9.6091 -2.1077 -1.4315 C.3 1 UNK 0.0878
54 C39 8.2064 -2.5238 -0.9431 C.3 1 UNK -0.0078
55 H 11.3918 -6.3425 -0.7048 H 1 UNK 0.0501
56 H1 11.5992 -5.0831 1.6326 H 1 UNK 0.0331
57 H2 12.6437 -4.0390 0.6575 H 1 UNK 0.0331
58 H3 12.0191 -3.4944 -1.4419 H 1 UNK 0.0284
59 H4 11.1481 -4.6138 -2.4942 H 1 UNK 0.0284
60 H5 9.7150 -3.9571 -0.5662 H 1 UNK 0.1490
61 H6 13.3597 -4.7619 -3.2490 H 1 UNK 0.0284
62 H7 13.1762 -6.1540 -2.2002 H 1 UNK 0.0284
63 H8 14.1378 -4.8086 -0.3497 H 1 UNK 0.0502
64 H9 7.5232 -4.4521 -0.0047 H 1 UNK 0.0597
65 H10 14.0361 -2.6829 -2.3176 H 1 UNK 0.0331
66 H11 15.5697 -2.7858 -1.5212 H 1 UNK 0.0331
67 H12 15.6935 -5.8590 -2.4571 H 1 UNK 0.1523
68 H13 7.1509 -6.8347 1.4766 H 1 UNK 0.1510
69 H14 15.6420 -2.7125 0.9928 H 1 UNK 0.0620
70 H15 12.0642 -1.9913 -1.0992 H 1 UNK 0.0620
71 H16 14.6062 -1.9151 3.0415 H 1 UNK 0.0618
72 H17 11.0058 -1.2600 0.9635 H 1 UNK 0.0618
73 H18 18.3865 -6.1162 0.7797 H 1 UNK 0.0755
74 H19 19.1473 -4.8904 -0.2069 H 1 UNK 0.0755
75 H20 3.1560 -5.1343 1.9925 H 1 UNK 0.0530
76 H21 2.7311 -6.8056 2.2779 H 1 UNK 0.0530
77 H22 6.1786 -7.8961 1.8140 H 1 UNK 0.0429
78 H23 4.6764 -8.5251 1.1808 H 1 UNK 0.0429
79 H24 4.8108 -8.1262 2.8766 H 1 UNK 0.0429
80 H25 12.2787 -1.2182 3.0313 H 1 UNK 0.0618
81 H26 19.7415 -8.2655 1.0600 H 1 UNK 0.0839
82 H27 4.0774 -5.0227 -0.8903 H 1 UNK 0.0712
83 H28 22.4103 -8.5478 -2.1929 H 1 UNK 0.0907
84 H29 -0.1248 -7.4287 -2.9636 H 1 UNK 0.0364
85 H30 -1.2156 -7.3252 -0.1487 H 1 UNK 0.0236
86 H31 -2.1560 -7.6379 -1.5877 H 1 UNK 0.0236
87 H32 -1.4079 -6.0761 -1.3552 H 1 UNK 0.0236
88 H33 0.2223 -9.3441 -0.6494 H 1 UNK 0.0236
89 H34 1.0089 -9.4849 -2.2033 H 1 UNK 0.0236
90 H35 -0.7260 -9.6547 -2.0837 H 1 UNK 0.0236
91 H36 12.6649 -7.4065 -0.4971 H 1 UNK 0.0620
92 H37 14.6114 -8.8531 -0.3637 H 1 UNK 0.0618
93 H38 16.4095 -8.3270 1.1842 H 1 UNK 0.0618
94 H39 16.2286 -6.3881 2.6378 H 1 UNK 0.0618
95 H40 14.3246 -4.8945 2.4372 H 1 UNK 0.0620
96 H41 8.5979 -4.2537 2.7977 H 1 UNK 0.0340
97 H42 7.0640 -3.5512 2.3217 H 1 UNK 0.0340
98 H43 9.6963 -2.9249 0.9840 H 1 UNK 0.0815
99 H44 8.9543 -1.9241 2.2147 H 1 UNK 0.0815
100 H45 6.9630 -2.1461 0.6126 H 1 UNK 0.2035
101 H46 8.0644 -0.1499 1.4185 H 1 UNK 0.0837
102 H47 7.3968 -0.0440 -0.2018 H 1 UNK 0.0837
103 H48 10.2896 -0.5428 0.4993 H 1 UNK 0.0613
104 H49 9.6244 0.9255 -0.1918 H 1 UNK 0.0613
105 H50 10.3488 -2.4991 -0.7647 H 1 UNK 0.0613
106 H51 9.7720 -2.4956 -2.4153 H 1 UNK 0.0613
107 H52 7.4713 -2.1603 -1.6304 H 1 UNK 0.0837
108 H53 8.1602 -3.5913 -0.8870 H 1 UNK 0.0837
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 4 1
4 2 41 1
5 3 5 1
6 4 6 am
7 6 9 2
8 5 7 1
9 7 10 1
10 7 11 1
11 6 8 1
12 8 12 1
13 8 47 1
14 10 13 1
15 11 14 am
16 12 15 am
17 13 16 ar
18 13 17 ar
19 14 18 1
20 14 19 2
21 15 20 am
22 15 21 2
23 16 22 ar
24 17 23 ar
25 18 24 1
26 20 25 1
27 20 26 1
28 22 27 ar
29 23 27 ar
30 24 28 1
31 25 29 1
32 28 30 ar
33 28 31 ar
34 29 32 ar
35 29 33 ar
36 30 34 ar
37 31 35 ar
38 32 36 ar
39 33 37 ar
40 34 35 ar
41 36 37 ar
42 36 38 1
43 38 39 1
44 38 40 1
45 41 42 ar
46 41 46 ar
47 42 43 ar
48 43 44 ar
49 44 45 ar
50 45 46 ar
51 47 48 1
52 48 49 1
53 49 50 1
54 49 54 1
55 50 51 1
56 51 52 1
57 52 53 1
58 53 54 1
59 1 55 1
60 2 56 1
61 2 57 1
62 3 58 1
63 3 59 1
64 4 60 1
65 5 61 1
66 5 62 1
67 7 63 1
68 8 64 1
69 10 65 1
70 10 66 1
71 11 67 1
72 12 68 1
73 16 69 1
74 17 70 1
75 22 71 1
76 23 72 1
77 24 73 1
78 24 74 1
79 25 75 1
80 25 76 1
81 26 77 1
82 26 78 1
83 26 79 1
84 27 80 1
85 30 81 1
86 33 82 1
87 35 83 1
88 38 84 1
89 39 85 1
90 39 86 1
91 39 87 1
92 40 88 1
93 40 89 1
94 40 90 1
95 42 91 1
96 43 92 1
97 44 93 1
98 45 94 1
99 46 95 1
100 47 96 1
101 47 97 1
102 48 98 1
103 48 99 1
104 49 100 1
105 50 101 1
106 50 102 1
107 51 103 1
108 51 104 1
109 53 105 1
110 53 106 1
111 54 107 1
112 54 108 1
@<TRIPOS>MOLECULE
FDBD01653
40 43 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 14.3334 -8.5439 -0.2530 C.ar 1 UNK 0.1771
2 C1 14.1707 -9.8188 0.2630 C.ar 1 UNK 0.3367
3 C2 15.5995 -7.9626 -0.2723 C.ar 1 UNK 0.1545
4 N 13.1255 -8.1122 -0.6564 N.ar 1 UNK -0.2990
5 N1 12.8631 -10.1030 0.1481 N.ar 1 UNK -0.1578
6 N2 15.2134 -10.5162 0.7499 N.ar 1 UNK -0.1510
7 N3 15.7788 -6.7196 -0.7697 N.pl3 1 UNK -0.3243
8 N4 16.6231 -8.6934 0.2245 N.ar 1 UNK -0.1974
9 C3 12.2016 -9.0680 -0.4153 C.ar 1 UNK 0.2481
10 C4 12.2932 -11.2990 0.5518 C.3 1 UNK 0.1831
11 C5 16.4355 -9.9386 0.7238 C.ar 1 UNK 0.2199
12 C6 17.0957 -6.1108 -0.7857 C.3 1 UNK 0.0221
13 C7 11.1155 -11.0343 1.5159 C.3 1 UNK 0.0222
14 C8 11.6438 -11.9814 -0.6143 C.2 1 UNK -0.0198
15 N5 17.4957 -10.6198 1.2076 N.pl3 1 UNK -0.3273
16 C9 17.4426 -5.5977 0.6251 C.3 1 UNK -0.0329
17 C10 16.9625 -4.6123 -0.4555 C.3 1 UNK -0.0329
18 C11 9.8174 -11.3796 0.7540 C.3 1 UNK 0.0068
19 C12 10.3168 -12.0233 -0.5049 C.2 1 UNK -0.0763
20 C13 9.0793 -10.0754 0.3980 C.3 1 UNK 0.0507
21 O 7.8489 -10.3811 -0.2637 O.3 1 UNK -0.3944
22 H 12.9426 -7.2351 -1.0644 H 1 UNK 0.1712
23 H1 15.0076 -6.2214 -1.1252 H 1 UNK 0.1478
24 H2 11.1915 -9.0177 -0.6206 H 1 UNK 0.1599
25 H3 13.0758 -11.8776 0.9963 H 1 UNK 0.1118
26 H4 17.5984 -6.6902 -1.5317 H 1 UNK 0.0498
27 H5 11.1059 -10.0054 1.8096 H 1 UNK 0.0339
28 H6 11.2070 -11.6290 2.4007 H 1 UNK 0.0339
29 H7 12.1663 -12.3748 -1.4126 H 1 UNK 0.0635
30 H8 17.3735 -11.5256 1.5734 H 1 UNK 0.1452
31 H9 18.3911 -10.2108 1.1947 H 1 UNK 0.1452
32 H10 18.4613 -5.5786 0.9519 H 1 UNK 0.0284
33 H11 17.1286 -5.8436 1.6180 H 1 UNK 0.0284
34 H12 15.9933 -4.1655 -0.3793 H 1 UNK 0.0284
35 H13 17.3465 -3.7076 -0.8784 H 1 UNK 0.0284
36 H14 9.1465 -11.9990 1.3118 H 1 UNK 0.0367
37 H15 9.6987 -12.4528 -1.2109 H 1 UNK 0.0575
38 H16 9.6936 -9.4847 -0.2491 H 1 UNK 0.0563
39 H17 8.8724 -9.5300 1.2950 H 1 UNK 0.0563
40 H18 8.0336 -10.8756 -1.0775 H 1 UNK 0.2094
@<TRIPOS>BOND
1 1 2 ar
2 1 3 ar
3 1 4 ar
4 2 5 ar
5 2 6 ar
6 3 7 1
7 3 8 ar
8 4 9 ar
9 5 9 ar
10 6 11 ar
11 7 12 1
12 8 11 ar
13 5 10 1
14 10 13 1
15 10 14 1
16 11 15 1
17 12 16 1
18 12 17 1
19 13 18 1
20 14 19 2
21 16 17 1
22 18 19 1
23 18 20 1
24 20 21 1
25 4 22 1
26 7 23 1
27 9 24 1
28 10 25 1
29 12 26 1
30 13 27 1
31 13 28 1
32 14 29 1
33 15 30 1
34 15 31 1
35 16 32 1
36 16 33 1
37 17 34 1
38 17 35 1
39 18 36 1
40 19 37 1
41 20 38 1
42 20 39 1
43 21 40 1
@<TRIPOS>MOLECULE
FDBD01654
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 0.1915 0.1951 -1.4461 S.3 1 UNK -0.0873
2 N -4.1050 2.5309 -0.0034 N.4 1 UNK 0.2292
3 N1 -2.4894 0.2211 0.0956 N.pl3 1 UNK -0.3189
4 C -3.0554 2.4168 1.0493 C.3 1 UNK -0.0175
5 C1 -3.7131 1.8580 -1.2754 C.3 1 UNK -0.0175
6 C2 -2.7914 0.9453 1.3367 C.3 1 UNK 0.0524
7 C3 -3.4566 0.3834 -1.0005 C.3 1 UNK 0.0524
8 C4 -1.7711 -0.9791 0.1540 C.ar 1 UNK 0.0439
9 C5 -0.5461 -1.1300 -0.4955 C.ar 1 UNK 0.0337
10 C6 -2.3078 -2.0383 0.8860 C.ar 1 UNK -0.0396
11 C7 0.1424 -2.3405 -0.4131 C.ar 1 UNK -0.0462
12 C8 -1.6194 -3.2487 0.9682 C.ar 1 UNK -0.0599
13 C9 -0.3943 -3.3998 0.3187 C.ar 1 UNK -0.0606
14 C10 1.7322 0.4247 -0.5735 C.ar 1 UNK 0.0157
15 C11 2.9644 0.2628 -1.2067 C.ar 1 UNK -0.0365
16 C12 1.6819 0.7769 0.7753 C.ar 1 UNK -0.0475
17 C13 4.1464 0.4529 -0.4911 C.ar 1 UNK -0.0549
18 C14 4.0963 0.8048 0.8577 C.ar 1 UNK -0.0501
19 C15 2.8640 0.9670 1.4909 C.ar 1 UNK -0.0578
20 C16 3.0704 -0.1113 -2.6507 C.3 1 UNK -0.0386
21 C17 5.3601 1.0079 1.6235 C.3 1 UNK -0.0397
22 H -4.2714 3.5191 -0.1938 H 1 UNK 0.2015
23 H1 -4.9453 2.0697 0.3453 H 1 UNK 0.2015
24 H2 -3.3905 2.9012 1.9426 H 1 UNK 0.0829
25 H3 -2.1544 2.8838 0.7102 H 1 UNK 0.0829
26 H4 -2.8234 2.3106 -1.6608 H 1 UNK 0.0829
27 H5 -4.4996 1.9591 -1.9938 H 1 UNK 0.0829
28 H6 -1.9591 0.8614 2.0039 H 1 UNK 0.0516
29 H7 -3.6667 0.5186 1.7802 H 1 UNK 0.0516
30 H8 -4.3776 -0.0891 -0.7295 H 1 UNK 0.0516
31 H9 -3.0551 -0.0672 -1.8840 H 1 UNK 0.0516
32 H10 -3.2141 -1.9264 1.3667 H 1 UNK 0.0636
33 H11 1.0489 -2.4523 -0.8936 H 1 UNK 0.0629
34 H12 -2.0165 -4.0324 1.5096 H 1 UNK 0.0618
35 H13 0.1150 -4.2953 0.3796 H 1 UNK 0.0618
36 H14 0.7702 0.8968 1.2437 H 1 UNK 0.0629
37 H15 5.0581 0.3332 -0.9596 H 1 UNK 0.0623
38 H16 2.8269 1.2276 2.4888 H 1 UNK 0.0621
39 H17 2.0894 -0.2221 -3.0634 H 1 UNK 0.0278
40 H18 3.6020 -1.0354 -2.7416 H 1 UNK 0.0278
41 H19 3.5956 0.6559 -3.1803 H 1 UNK 0.0278
42 H20 6.1981 0.8418 0.9793 H 1 UNK 0.0278
43 H21 5.3965 0.3185 2.4410 H 1 UNK 0.0278
44 H22 5.3923 2.0091 1.9996 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 9 1
2 1 14 1
3 2 4 1
4 2 5 1
5 3 6 1
6 3 7 1
7 3 8 1
8 4 6 1
9 5 7 1
10 8 9 ar
11 8 10 ar
12 9 11 ar
13 10 12 ar
14 11 13 ar
15 12 13 ar
16 14 15 ar
17 14 16 ar
18 15 17 ar
19 15 20 1
20 16 19 ar
21 17 18 ar
22 18 19 ar
23 18 21 1
24 2 22 1
25 2 23 1
26 4 24 1
27 4 25 1
28 5 26 1
29 5 27 1
30 6 28 1
31 6 29 1
32 7 30 1
33 7 31 1
34 10 32 1
35 11 33 1
36 12 34 1
37 13 35 1
38 16 36 1
39 17 37 1
40 19 38 1
41 20 39 1
42 20 40 1
43 20 41 1
44 21 42 1
45 21 43 1
46 21 44 1
@<TRIPOS>MOLECULE
FDBD01655
43 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.2441 -1.4521 0.7055 O.3 1 UNK -0.4909
2 O1 2.3389 -1.9317 -0.1296 O.3 1 UNK -0.4885
3 O2 4.0624 0.1898 -0.5689 O.3 1 UNK -0.4913
4 N -2.2062 0.3894 0.4010 N.4 1 UNK 0.2460
5 N1 -4.4869 0.0834 -1.3613 N.4 1 UNK 0.2345
6 C -3.5691 0.6836 0.8621 C.3 1 UNK 0.0097
7 C1 -2.0881 0.6235 -1.0440 C.3 1 UNK 0.0097
8 C2 -4.5952 -0.1417 0.0819 C.3 1 UNK 0.0077
9 C3 -3.1231 -0.2014 -1.8131 C.3 1 UNK 0.0077
10 C4 -1.2255 1.1839 1.1379 C.3 1 UNK -0.0019
11 C5 0.1815 0.9005 0.6833 C.ar 1 UNK 0.0425
12 C6 0.6047 -0.4072 0.4867 C.ar 1 UNK 0.1734
13 C7 1.0417 1.9688 0.4651 C.ar 1 UNK -0.0463
14 C8 1.9115 -0.6513 0.0643 C.ar 1 UNK 0.2040
15 C9 2.3483 1.7249 0.0427 C.ar 1 UNK -0.0156
16 C10 2.7832 0.4148 -0.1578 C.ar 1 UNK 0.1652
17 C11 -0.2632 -2.0053 2.0192 C.3 1 UNK 0.0790
18 C12 1.6410 -2.7062 -1.1019 C.3 1 UNK 0.0791
19 C13 4.8884 1.3345 -0.7730 C.3 1 UNK 0.0790
20 H -2.0136 -0.5958 0.5818 H 1 UNK 0.2041
21 H1 -4.7153 1.0555 -1.5694 H 1 UNK 0.2018
22 H2 -5.1359 -0.5365 -1.8459 H 1 UNK 0.2018
23 H3 -3.7719 1.7241 0.7169 H 1 UNK 0.0868
24 H4 -3.6428 0.4318 1.8994 H 1 UNK 0.0868
25 H5 -1.1067 0.3438 -1.3659 H 1 UNK 0.0868
26 H6 -2.2617 1.6611 -1.2393 H 1 UNK 0.0868
27 H7 -4.4315 -1.1796 0.2842 H 1 UNK 0.0867
28 H8 -5.5731 0.1603 0.3941 H 1 UNK 0.0867
29 H9 -3.0472 0.0311 -2.8548 H 1 UNK 0.0867
30 H10 -2.9225 -1.2374 -1.6359 H 1 UNK 0.0867
31 H11 -1.3057 0.9531 2.1796 H 1 UNK 0.0868
32 H12 -1.4313 2.2179 0.9552 H 1 UNK 0.0868
33 H13 0.7162 2.9367 0.6145 H 1 UNK 0.0624
34 H14 2.9933 2.5136 -0.1215 H 1 UNK 0.0655
35 H15 -0.9655 -2.8117 2.0564 H 1 UNK 0.0660
36 H16 -0.5502 -1.2496 2.7203 H 1 UNK 0.0660
37 H17 0.7118 -2.3698 2.2669 H 1 UNK 0.0660
38 H18 2.0726 -3.6838 -1.1559 H 1 UNK 0.0660
39 H19 1.7154 -2.2303 -2.0573 H 1 UNK 0.0660
40 H20 0.6113 -2.7858 -0.8223 H 1 UNK 0.0660
41 H21 5.8603 1.0207 -1.0921 H 1 UNK 0.0660
42 H22 4.9730 1.8812 0.1429 H 1 UNK 0.0660
43 H23 4.4516 1.9604 -1.5229 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 12 1
2 1 17 1
3 2 14 1
4 2 18 1
5 3 16 1
6 3 19 1
7 4 6 1
8 4 7 1
9 4 10 1
10 5 8 1
11 5 9 1
12 6 8 1
13 7 9 1
14 10 11 1
15 11 12 ar
16 11 13 ar
17 12 14 ar
18 13 15 ar
19 14 16 ar
20 15 16 ar
21 4 20 1
22 5 21 1
23 5 22 1
24 6 23 1
25 6 24 1
26 7 25 1
27 7 26 1
28 8 27 1
29 8 28 1
30 9 29 1
31 9 30 1
32 10 31 1
33 10 32 1
34 13 33 1
35 15 34 1
36 17 35 1
37 17 36 1
38 17 37 1
39 18 38 1
40 18 39 1
41 18 40 1
42 19 41 1
43 19 42 1
44 19 43 1
@<TRIPOS>MOLECULE
FDBD01656
37 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.5164 -0.5780 -0.0019 O.3 1 UNK -0.4914
2 O1 3.2238 -0.2432 1.3346 O.2 1 UNK -0.2758
3 N 3.3028 1.0086 -0.6229 N.am 1 UNK -0.3150
4 C -0.0459 1.1521 0.3582 C.3 1 UNK -0.0109
5 C1 0.9495 1.5478 -0.6888 C.3 1 UNK -0.0181
6 C2 -0.2258 2.4336 -0.3964 C.3 1 UNK -0.0411
7 C3 -0.9671 0.0144 0.0894 C.ar 1 UNK -0.0372
8 C4 2.3047 1.9835 -0.2692 C.3 1 UNK 0.0150
9 C5 -2.3396 0.1635 0.1652 C.ar 1 UNK 0.0009
10 C6 -0.4585 -1.2406 -0.2559 C.ar 1 UNK -0.0578
11 C7 -3.1442 1.3733 0.4418 C.3 1 UNK 0.0104
12 C8 -3.1872 -0.9007 -0.1049 C.ar 1 UNK 0.1240
13 C9 -4.5066 0.7121 0.6547 C.3 1 UNK 0.0937
14 C10 -1.3232 -2.3134 -0.5306 C.ar 1 UNK -0.0580
15 C11 -2.7075 -2.1461 -0.4608 C.ar 1 UNK -0.0196
16 C12 3.6834 -0.0334 0.2154 C.2 1 UNK 0.2128
17 C13 4.7512 -0.9046 -0.4203 C.3 1 UNK 0.0211
18 C14 5.2066 -2.0288 0.4922 C.3 1 UNK -0.0570
19 H 3.7380 1.0833 -1.5028 H 1 UNK 0.1487
20 H1 0.0098 0.8863 1.3932 H 1 UNK 0.0352
21 H2 1.3486 1.0851 -1.5672 H 1 UNK 0.0322
22 H3 -0.0794 3.3710 0.0983 H 1 UNK 0.0274
23 H4 -1.0125 2.8645 -0.9797 H 1 UNK 0.0274
24 H5 2.5371 2.9102 -0.7509 H 1 UNK 0.0465
25 H6 2.3074 2.0974 0.7947 H 1 UNK 0.0465
26 H7 0.5625 -1.3808 -0.3097 H 1 UNK 0.0620
27 H8 -3.1514 2.0486 -0.3882 H 1 UNK 0.0347
28 H9 -2.7968 1.9816 1.2507 H 1 UNK 0.0347
29 H10 -4.6817 0.5820 1.7022 H 1 UNK 0.0700
30 H11 -5.2756 1.3315 0.2425 H 1 UNK 0.0700
31 H12 -0.9315 -3.2333 -0.7863 H 1 UNK 0.0619
32 H13 -3.3504 -2.9263 -0.6680 H 1 UNK 0.0654
33 H14 5.5961 -0.2926 -0.6581 H 1 UNK 0.0356
34 H15 4.3274 -1.3496 -1.2962 H 1 UNK 0.0356
35 H16 5.6367 -1.6152 1.3804 H 1 UNK 0.0234
36 H17 5.9371 -2.6250 -0.0136 H 1 UNK 0.0234
37 H18 4.3670 -2.6387 0.7531 H 1 UNK 0.0234
@<TRIPOS>BOND
1 1 12 1
2 1 13 1
3 2 16 2
4 3 8 1
5 3 16 am
6 4 5 1
7 4 6 1
8 4 7 1
9 5 6 1
10 5 8 1
11 7 9 ar
12 7 10 ar
13 9 11 1
14 9 12 ar
15 10 14 ar
16 11 13 1
17 12 15 ar
18 14 15 ar
19 16 17 1
20 17 18 1
21 3 19 1
22 4 20 1
23 5 21 1
24 6 22 1
25 6 23 1
26 8 24 1
27 8 25 1
28 10 26 1
29 11 27 1
30 11 28 1
31 13 29 1
32 13 30 1
33 14 31 1
34 15 32 1
35 17 33 1
36 17 34 1
37 18 35 1
38 18 36 1
39 18 37 1
@<TRIPOS>MOLECULE
FDBD01657
63 67 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 0.5605 0.2374 -0.7867 C.3 1 UNK -0.0378
2 C1 2.4065 -3.8060 -0.4186 C.3 1 UNK -0.0011
3 C2 7.0185 -2.1901 -1.1306 C.3 1 UNK -0.0468
4 C3 7.0973 -0.9432 -2.0031 C.3 1 UNK -0.0468
5 C4 6.9587 -1.6692 0.3027 C.3 1 UNK 0.0094
6 C5 7.0380 0.2382 -1.0396 C.3 1 UNK 0.0094
7 C6 8.6926 4.0260 -0.9598 C.ar 1 UNK -0.0359
8 C7 7.4413 3.7750 -0.3907 C.ar 1 UNK -0.0198
9 C8 12.2946 7.0775 -2.1471 C.3 1 UNK -0.0175
10 C9 11.9762 5.3291 -3.7492 C.3 1 UNK -0.0175
11 C10 10.8432 6.9283 -1.6434 C.3 1 UNK 0.0524
12 C11 10.5189 5.0939 -3.2691 C.3 1 UNK 0.0524
13 C12 8.0263 6.2619 -1.2053 C.ar 1 UNK 0.0507
14 C13 2.3397 2.4825 -0.0489 C.ar 1 UNK 0.0466
15 C14 1.9810 -0.0009 -0.3345 C.2 1 UNK -0.0136
16 C15 1.7131 -2.4812 -0.1953 C.2 1 UNK 0.1702
17 C16 6.2877 -0.2795 0.2067 C.3 1 UNK 0.1595
18 C17 9.0352 5.3084 -1.3742 C.ar 1 UNK 0.0485
19 C18 2.8258 1.1892 -0.1321 C.ar 1 UNK 0.0886
20 C19 6.4887 4.7789 -0.2970 C.ar 1 UNK 0.1251
21 C20 2.5354 -1.2143 -0.1132 C.2 1 UNK 0.1348
22 C21 4.2004 1.0887 -0.0171 C.ar 1 UNK 0.3132
23 C22 3.9797 -1.3103 0.2860 C.2 1 UNK 0.4207
24 C23 4.4273 3.4005 0.1225 C.ar 1 UNK 0.2260
25 N 12.4484 6.7143 -3.5665 N.4 1 UNK 0.2292
26 N1 6.7828 6.0332 -0.6898 N.ar 1 UNK -0.2383
27 N2 3.1049 3.5835 0.0852 N.ar 1 UNK -0.2217
28 N3 5.1992 4.5563 0.1775 N.pl3 1 UNK -0.2684
29 N4 4.9888 2.1791 0.0917 N.ar 1 UNK -0.1524
30 N5 10.3287 5.5587 -1.8703 N.pl3 1 UNK -0.3186
31 N6 4.8018 -0.2141 0.0439 N.am 1 UNK -0.1114
32 O 0.4866 -2.4561 -0.0779 O.2 1 UNK -0.2920
33 O1 4.3658 -2.3528 0.7846 O.2 1 UNK -0.2139
34 H 0.3884 1.2891 -0.8824 H 1 UNK 0.0278
35 H1 -0.1166 -0.1707 -0.0656 H 1 UNK 0.0278
36 H2 0.4029 -0.2373 -1.7326 H 1 UNK 0.0278
37 H3 3.4617 -3.6474 -0.4980 H 1 UNK 0.0309
38 H4 2.0437 -4.2507 -1.3217 H 1 UNK 0.0309
39 H5 2.2048 -4.4575 0.4058 H 1 UNK 0.0309
40 H6 7.8843 -2.8027 -1.2718 H 1 UNK 0.0267
41 H7 6.1704 -2.7959 -1.3727 H 1 UNK 0.0267
42 H8 6.2724 -0.9113 -2.6839 H 1 UNK 0.0267
43 H9 7.9906 -0.9286 -2.5919 H 1 UNK 0.0267
44 H10 7.9440 -1.5818 0.7107 H 1 UNK 0.0329
45 H11 6.4144 -2.3305 0.9441 H 1 UNK 0.0329
46 H12 6.5074 1.0550 -1.4825 H 1 UNK 0.0329
47 H13 8.0153 0.5971 -0.7926 H 1 UNK 0.0329
48 H14 9.3676 3.2537 -1.0734 H 1 UNK 0.0638
49 H15 7.2232 2.8309 -0.0357 H 1 UNK 0.0652
50 H16 12.9262 6.4425 -1.5617 H 1 UNK 0.0829
51 H17 12.5648 8.1081 -2.0480 H 1 UNK 0.0829
52 H18 12.0310 5.0889 -4.7904 H 1 UNK 0.0829
53 H19 12.6056 4.7045 -3.1503 H 1 UNK 0.0829
54 H20 10.2206 7.6246 -2.1654 H 1 UNK 0.0516
55 H21 10.8313 7.1216 -0.5911 H 1 UNK 0.0516
56 H22 10.2993 4.0480 -3.3216 H 1 UNK 0.0516
57 H23 9.8609 5.6515 -3.9023 H 1 UNK 0.0516
58 H24 8.2416 7.2280 -1.4974 H 1 UNK 0.0849
59 H25 1.3169 2.6130 -0.0928 H 1 UNK 0.0839
60 H26 6.3659 0.2754 1.1182 H 1 UNK 0.1062
61 H27 13.4304 6.7812 -3.8343 H 1 UNK 0.2015
62 H28 11.9038 7.3489 -4.1505 H 1 UNK 0.2015
63 H29 4.7721 5.3279 0.6150 H 1 UNK 0.1564
@<TRIPOS>BOND
1 4 3 1
2 5 3 1
3 6 4 1
4 8 7 ar
5 11 9 1
6 12 10 1
7 15 1 1
8 16 2 1
9 17 5 1
10 17 6 1
11 18 7 ar
12 18 13 ar
13 19 14 ar
14 19 15 1
15 20 8 ar
16 21 15 2
17 21 16 1
18 22 19 ar
19 23 21 1
20 25 9 1
21 25 10 1
22 26 13 ar
23 26 20 ar
24 27 14 ar
25 27 24 ar
26 28 20 1
27 28 24 1
28 29 22 ar
29 29 24 ar
30 30 11 1
31 30 12 1
32 30 18 1
33 31 17 1
34 31 22 1
35 31 23 am
36 32 16 2
37 33 23 2
38 1 34 1
39 1 35 1
40 1 36 1
41 2 37 1
42 2 38 1
43 2 39 1
44 3 40 1
45 3 41 1
46 4 42 1
47 4 43 1
48 5 44 1
49 5 45 1
50 6 46 1
51 6 47 1
52 7 48 1
53 8 49 1
54 9 50 1
55 9 51 1
56 10 52 1
57 10 53 1
58 11 54 1
59 11 55 1
60 12 56 1
61 12 57 1
62 13 58 1
63 14 59 1
64 17 60 1
65 25 61 1
66 25 62 1
67 28 63 1
@<TRIPOS>MOLECULE
FDBD01658
55 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 1.8506 -3.9592 -1.6638 F 1 UNK -0.2047
2 O 5.7410 2.4450 1.3350 O.2 1 UNK -0.2753
3 O1 2.2983 -3.4457 1.5996 O.2 1 UNK -0.2699
4 O2 -3.4365 3.4580 -1.4327 O.2 1 UNK -0.2116
5 N 3.8864 1.1460 0.7939 N.am 1 UNK -0.2983
6 N1 2.8416 -1.4637 0.4868 N.am 1 UNK -0.2945
7 N2 -2.1415 0.2059 -0.8542 N.2 1 UNK -0.0073
8 N3 -2.2976 1.4708 -1.3080 N.am 1 UNK -0.0356
9 C 4.3866 3.2560 -0.3887 C.3 1 UNK 0.0358
10 C1 4.8456 3.0127 -1.7847 C.3 1 UNK -0.0412
11 C2 5.4809 4.0913 -0.9571 C.3 1 UNK -0.0412
12 C3 4.7347 2.2485 0.6588 C.2 1 UNK 0.2187
13 C4 2.6326 0.9496 0.0525 C.3 1 UNK 0.0305
14 C5 4.1763 0.1224 1.8019 C.3 1 UNK 0.0305
15 C6 2.5728 -0.4536 -0.5457 C.3 1 UNK 0.0308
16 C7 4.1068 -1.2770 1.1979 C.3 1 UNK 0.0308
17 C8 2.0413 -2.5706 0.7743 C.2 1 UNK 0.2495
18 C9 0.7733 -2.7146 0.0482 C.ar 1 UNK 0.0723
19 C10 -0.3881 -2.1496 0.5691 C.ar 1 UNK -0.0433
20 C11 -1.5942 -2.2846 -0.1185 C.ar 1 UNK -0.0405
21 C12 0.7365 -3.4138 -1.1554 C.ar 1 UNK 0.1355
22 C13 -2.8401 -1.6795 0.4350 C.3 1 UNK 0.0211
23 C14 -1.6351 -2.9843 -1.3245 C.ar 1 UNK -0.0555
24 C15 -0.4696 -3.5490 -1.8429 C.ar 1 UNK -0.0254
25 C16 -3.0361 -0.2799 -0.0518 C.2 1 UNK 0.1192
26 C17 -4.2224 0.4776 0.3957 C.ar 1 UNK 0.0192
27 C18 -4.3637 1.7771 -0.0837 C.ar 1 UNK 0.1004
28 C19 -5.1819 -0.0537 1.2613 C.ar 1 UNK -0.0518
29 C20 -3.3404 2.3156 -0.9939 C.2 1 UNK 0.4383
30 C21 -5.4612 2.5558 0.2956 C.ar 1 UNK -0.0441
31 C22 -6.2787 0.7227 1.6406 C.ar 1 UNK -0.0611
32 C23 -6.4182 2.0240 1.1592 C.ar 1 UNK -0.0608
33 H -1.6056 1.8184 -1.9159 H 1 UNK 0.4829
34 H1 3.4414 3.4610 0.0691 H 1 UNK 0.0394
35 H2 4.2144 3.2717 -2.6089 H 1 UNK 0.0273
36 H3 5.2043 2.1633 -2.3275 H 1 UNK 0.0273
37 H4 6.4836 3.9740 -0.6026 H 1 UNK 0.0273
38 H5 5.6479 5.1411 -1.0791 H 1 UNK 0.0273
39 H6 2.5745 1.6703 -0.7362 H 1 UNK 0.0480
40 H7 1.8114 1.0707 0.7277 H 1 UNK 0.0480
41 H8 3.4597 0.1978 2.5929 H 1 UNK 0.0480
42 H9 5.1661 0.2831 2.1752 H 1 UNK 0.0480
43 H10 1.5990 -0.6203 -0.9566 H 1 UNK 0.0480
44 H11 3.3149 -0.5355 -1.3122 H 1 UNK 0.0480
45 H12 4.9186 -1.4060 0.5128 H 1 UNK 0.0480
46 H13 4.1719 -1.9984 1.9854 H 1 UNK 0.0480
47 H14 -0.3565 -1.6323 1.4616 H 1 UNK 0.0629
48 H15 -2.7765 -1.6698 1.5031 H 1 UNK 0.0379
49 H16 -3.6718 -2.2673 0.1067 H 1 UNK 0.0379
50 H17 -2.5275 -3.0842 -1.8332 H 1 UNK 0.0621
51 H18 -0.4997 -4.0668 -2.7351 H 1 UNK 0.0646
52 H19 -5.0803 -1.0164 1.6190 H 1 UNK 0.0624
53 H20 -5.5625 3.5187 -0.0615 H 1 UNK 0.0627
54 H21 -6.9887 0.3321 2.2796 H 1 UNK 0.0618
55 H22 -7.2305 2.5941 1.4424 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 21 1
2 2 12 2
3 3 17 2
4 4 29 2
5 5 12 am
6 5 13 1
7 5 14 1
8 6 15 1
9 6 16 1
10 6 17 am
11 7 8 1
12 7 25 2
13 8 29 am
14 9 10 1
15 9 11 1
16 9 12 1
17 10 11 1
18 13 15 1
19 14 16 1
20 17 18 1
21 18 19 ar
22 18 21 ar
23 19 20 ar
24 20 22 1
25 20 23 ar
26 21 24 ar
27 22 25 1
28 23 24 ar
29 25 26 1
30 26 27 ar
31 26 28 ar
32 27 29 1
33 27 30 ar
34 28 31 ar
35 30 32 ar
36 31 32 ar
37 8 33 1
38 9 34 1
39 10 35 1
40 10 36 1
41 11 37 1
42 11 38 1
43 13 39 1
44 13 40 1
45 14 41 1
46 14 42 1
47 15 43 1
48 15 44 1
49 16 45 1
50 16 46 1
51 19 47 1
52 22 48 1
53 22 49 1
54 23 50 1
55 24 51 1
56 28 52 1
57 30 53 1
58 31 54 1
59 32 55 1
@<TRIPOS>MOLECULE
FDBD01659
68 71 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -7.9274 1.1070 0.9534 Cl 1 UNK -0.0820
2 S -0.3188 -3.1018 -2.1954 S.2 1 UNK -0.0621
3 O 6.3105 1.2936 -0.7796 O.2 1 UNK -0.2753
4 O1 1.1128 -0.5266 -2.7540 O.2 1 UNK -0.2679
5 O2 0.0897 4.2652 -1.4203 O.2 1 UNK -0.2652
6 O3 -2.1930 4.7198 0.1993 O.2 1 UNK -0.2648
7 N 1.3943 0.1270 -0.5699 N.am 1 UNK -0.3050
8 N1 0.4122 2.7054 0.3042 N.am 1 UNK -0.3030
9 N2 6.4171 -0.2058 0.9935 N.am 1 UNK -0.3074
10 N3 -2.2041 -5.6917 0.3009 N.4 1 UNK 0.2370
11 N4 0.1187 -2.2063 0.2007 N.ar 1 UNK -0.2387
12 N5 -2.3500 2.3937 -0.2201 N.am 1 UNK -0.2626
13 N6 -4.0941 0.8020 -0.0859 N.ar 1 UNK -0.2387
14 C 2.0967 1.3509 -0.8918 C.3 1 UNK 0.0425
15 C1 1.8266 2.4649 0.1355 C.3 1 UNK 0.0419
16 C2 4.2748 0.8081 0.3160 C.3 1 UNK 0.0375
17 C3 3.5992 1.0835 -1.0323 C.3 1 UNK -0.0217
18 C4 2.4988 2.1862 1.4842 C.3 1 UNK -0.0321
19 C5 3.9939 1.9240 1.3236 C.3 1 UNK -0.0401
20 C6 5.7550 0.6595 0.1216 C.2 1 UNK 0.2182
21 C7 0.9402 -0.7485 -1.5542 C.2 1 UNK 0.2695
22 C8 -0.2963 3.5759 -0.4899 C.2 1 UNK 0.2996
23 C9 0.2874 -1.9398 -1.0780 C.ar 1 UNK 0.1635
24 C10 5.7192 -0.9375 2.0476 C.3 1 UNK 0.0028
25 C11 7.8530 -0.4423 0.9159 C.3 1 UNK 0.0028
26 C12 -0.5327 -3.4142 0.3092 C.ar 1 UNK 0.0626
27 C13 -0.8531 -4.0343 -0.8798 C.ar 1 UNK 0.0576
28 C14 -0.9021 -4.0096 1.6210 C.3 1 UNK 0.0309
29 C15 -1.5384 -5.3562 -0.9816 C.3 1 UNK 0.0019
30 C16 -1.2999 -5.4945 1.4563 C.3 1 UNK -0.0263
31 C17 -1.7505 3.6318 -0.1296 C.2 1 UNK 0.3042
32 C18 -2.7074 -7.0642 0.2657 C.3 1 UNK -0.0427
33 C19 -3.6988 2.0790 0.0647 C.ar 1 UNK 0.1253
34 C20 -4.5088 3.1164 0.4766 C.ar 1 UNK -0.0201
35 C21 -5.8374 2.8176 0.7579 C.ar 1 UNK -0.0387
36 C22 -5.3919 0.5498 0.1966 C.ar 1 UNK 0.0480
37 C23 -6.2953 1.5122 0.6178 C.ar 1 UNK 0.0592
38 H 1.2320 -0.0942 0.3756 H 1 UNK 0.1494
39 H1 -0.0651 2.2251 1.0188 H 1 UNK 0.1495
40 H2 -2.9914 -5.0542 0.4199 H 1 UNK 0.2034
41 H3 -1.7777 1.6488 -0.5146 H 1 UNK 0.1567
42 H4 1.7206 1.6996 -1.8309 H 1 UNK 0.0517
43 H5 2.2665 3.3558 -0.2616 H 1 UNK 0.0516
44 H6 3.8685 -0.1005 0.7088 H 1 UNK 0.0395
45 H7 4.0600 1.9400 -1.4784 H 1 UNK 0.0291
46 H8 3.7188 0.2111 -1.6402 H 1 UNK 0.0291
47 H9 2.0415 1.3272 1.9291 H 1 UNK 0.0284
48 H10 2.3752 3.0494 2.1043 H 1 UNK 0.0284
49 H11 4.4678 2.8219 0.9857 H 1 UNK 0.0273
50 H12 4.3795 1.6167 2.2732 H 1 UNK 0.0273
51 H13 4.6772 -0.6958 2.0198 H 1 UNK 0.0428
52 H14 6.1236 -0.6636 2.9997 H 1 UNK 0.0428
53 H15 5.8456 -1.9891 1.8956 H 1 UNK 0.0428
54 H16 8.2671 0.1364 0.1169 H 1 UNK 0.0428
55 H17 8.0341 -1.4812 0.7349 H 1 UNK 0.0428
56 H18 8.3121 -0.1558 1.8390 H 1 UNK 0.0428
57 H19 -1.7286 -3.4683 2.0318 H 1 UNK 0.0381
58 H20 -0.0571 -3.9510 2.2748 H 1 UNK 0.0381
59 H21 -2.2718 -5.3145 -1.7596 H 1 UNK 0.0873
60 H22 -0.8110 -6.1089 -1.2033 H 1 UNK 0.0873
61 H23 -0.4145 -6.0767 1.3077 H 1 UNK 0.0818
62 H24 -1.8160 -5.8028 2.3415 H 1 UNK 0.0818
63 H25 -1.8884 -7.7413 0.1410 H 1 UNK 0.0778
64 H26 -3.3883 -7.1735 -0.5524 H 1 UNK 0.0778
65 H27 -3.2138 -7.2820 1.1828 H 1 UNK 0.0778
66 H28 -4.1433 4.0767 0.5723 H 1 UNK 0.0652
67 H29 -6.4810 3.5617 1.0694 H 1 UNK 0.0634
68 H30 -5.7306 -0.4194 0.0921 H 1 UNK 0.0845
@<TRIPOS>BOND
1 1 37 1
2 2 23 ar
3 2 27 ar
4 3 20 2
5 4 21 2
6 5 22 2
7 6 31 2
8 7 14 1
9 7 21 am
10 8 15 1
11 8 22 am
12 9 20 am
13 9 24 1
14 9 25 1
15 10 29 1
16 10 30 1
17 10 32 1
18 11 23 ar
19 11 26 ar
20 12 31 am
21 12 33 1
22 13 33 ar
23 13 36 ar
24 14 15 1
25 14 17 1
26 15 18 1
27 16 17 1
28 16 19 1
29 16 20 1
30 18 19 1
31 21 23 1
32 22 31 1
33 26 27 ar
34 26 28 1
35 27 29 1
36 28 30 1
37 33 34 ar
38 34 35 ar
39 35 37 ar
40 36 37 ar
41 7 38 1
42 8 39 1
43 10 40 1
44 12 41 1
45 14 42 1
46 15 43 1
47 16 44 1
48 17 45 1
49 17 46 1
50 18 47 1
51 18 48 1
52 19 49 1
53 19 50 1
54 24 51 1
55 24 52 1
56 24 53 1
57 25 54 1
58 25 55 1
59 25 56 1
60 28 57 1
61 28 58 1
62 29 59 1
63 29 60 1
64 30 61 1
65 30 62 1
66 32 63 1
67 32 64 1
68 32 65 1
69 34 66 1
70 35 67 1
71 36 68 1
@<TRIPOS>MOLECULE
FDBD01660
66 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.6881 0.0012 -2.0558 O.3 1 UNK -0.3787
2 O1 -4.4049 -0.2330 -0.1517 O.3 1 UNK -0.3699
3 N -0.7663 -0.7693 -0.7796 N.4 1 UNK 0.2450
4 C 1.7740 -0.2546 -0.7135 C.3 1 UNK 0.0222
5 C1 1.0142 0.8256 -1.5054 C.3 1 UNK -0.0032
6 C2 1.1853 -0.3034 0.7087 C.3 1 UNK -0.0032
7 C3 1.5052 -1.6137 -1.3858 C.3 1 UNK -0.0032
8 C4 -0.4843 0.5254 -1.5496 C.3 1 UNK -0.0294
9 C5 -0.3133 -0.6043 0.6752 C.3 1 UNK -0.0294
10 C6 0.0085 -1.9233 -1.4250 C.3 1 UNK -0.0294
11 C7 3.2717 0.0488 -0.6746 C.3 1 UNK 0.1220
12 C8 -2.2569 -1.0712 -0.8185 C.3 1 UNK -0.0061
13 C9 3.9958 -1.0493 0.1229 C.ar 1 UNK -0.0112
14 C10 3.6481 1.4429 -0.1461 C.ar 1 UNK -0.0112
15 C11 -3.0140 0.0599 -0.1509 C.3 1 UNK 0.0880
16 C12 4.3036 -2.2232 -0.5175 C.ar 1 UNK -0.0555
17 C13 2.6475 2.2486 0.3369 C.ar 1 UNK -0.0555
18 C14 4.3002 -0.8047 1.4383 C.ar 1 UNK -0.0555
19 C15 4.9677 1.8185 -0.1819 C.ar 1 UNK -0.0555
20 C16 4.9599 -3.2189 0.2060 C.ar 1 UNK -0.0614
21 C17 2.9892 3.5133 0.8159 C.ar 1 UNK -0.0614
22 C18 4.9567 -1.8004 2.1617 C.ar 1 UNK -0.0614
23 C19 5.3093 3.0831 0.2973 C.ar 1 UNK -0.0614
24 C20 -5.1555 0.7989 0.4740 C.3 1 UNK 0.0729
25 C21 5.2864 -3.0074 1.5456 C.ar 1 UNK -0.0617
26 C22 4.3202 3.9304 0.7960 C.ar 1 UNK -0.0617
27 C23 -6.6106 0.4342 0.4425 C.ar 1 UNK -0.0219
28 C24 -7.3954 0.8264 -0.6363 C.ar 1 UNK -0.0564
29 C25 -7.1612 -0.2932 1.4919 C.ar 1 UNK -0.0564
30 C26 -8.7481 0.4872 -0.6659 C.ar 1 UNK -0.0614
31 C27 -8.5139 -0.6324 1.4621 C.ar 1 UNK -0.0614
32 C28 -9.3073 -0.2421 0.3832 C.ar 1 UNK -0.0617
33 H 3.4682 -0.8662 -2.4301 H 1 UNK 0.2111
34 H1 1.3937 0.8574 -2.5053 H 1 UNK 0.0323
35 H2 1.1574 1.7674 -1.0181 H 1 UNK 0.0323
36 H3 1.3411 0.6426 1.1838 H 1 UNK 0.0323
37 H4 1.6760 -1.0833 1.2526 H 1 UNK 0.0323
38 H5 2.0063 -2.3814 -0.8341 H 1 UNK 0.0323
39 H6 1.8698 -1.5731 -2.3910 H 1 UNK 0.0323
40 H7 -1.0237 1.3329 -1.1002 H 1 UNK 0.0815
41 H8 -0.7965 0.4119 -2.5667 H 1 UNK 0.0815
42 H9 -0.5083 -1.5076 1.2146 H 1 UNK 0.0815
43 H10 -0.8504 0.2030 1.1277 H 1 UNK 0.0815
44 H11 -0.3055 -2.0401 -2.4412 H 1 UNK 0.0815
45 H12 -0.1838 -2.8282 -0.8873 H 1 UNK 0.0815
46 H13 -2.4500 -1.9864 -0.2989 H 1 UNK 0.0838
47 H14 -2.5772 -1.1665 -1.8350 H 1 UNK 0.0838
48 H15 -2.6737 0.1701 0.8575 H 1 UNK 0.0613
49 H16 -2.8415 0.9692 -0.6879 H 1 UNK 0.0613
50 H17 4.0558 -2.3658 -1.5091 H 1 UNK 0.0621
51 H18 1.6670 1.9268 0.3455 H 1 UNK 0.0621
52 H19 4.0498 0.0932 1.8812 H 1 UNK 0.0621
53 H20 5.6891 1.1812 -0.5540 H 1 UNK 0.0621
54 H21 5.2039 -4.1121 -0.2498 H 1 UNK 0.0618
55 H22 2.2574 4.1404 1.1850 H 1 UNK 0.0618
56 H23 5.1984 -1.6439 3.1527 H 1 UNK 0.0618
57 H24 6.2940 3.3918 0.2828 H 1 UNK 0.0618
58 H25 -5.0053 1.7196 -0.0500 H 1 UNK 0.0610
59 H26 -4.8343 0.9148 1.4881 H 1 UNK 0.0610
60 H27 5.7720 -3.7441 2.0808 H 1 UNK 0.0618
61 H28 4.5730 4.8661 1.1504 H 1 UNK 0.0618
62 H29 -6.9791 1.3658 -1.4113 H 1 UNK 0.0621
63 H30 -6.5720 -0.5807 2.2889 H 1 UNK 0.0621
64 H31 -9.3351 0.7759 -1.4641 H 1 UNK 0.0618
65 H32 -8.9277 -1.1721 2.2383 H 1 UNK 0.0618
66 H33 -10.3081 -0.4930 0.3613 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 11 1
2 2 15 1
3 2 24 1
4 3 8 1
5 3 9 1
6 3 10 1
7 3 12 1
8 4 5 1
9 4 6 1
10 4 7 1
11 4 11 1
12 5 8 1
13 6 9 1
14 7 10 1
15 11 13 1
16 11 14 1
17 12 15 1
18 13 16 ar
19 13 18 ar
20 14 17 ar
21 14 19 ar
22 16 20 ar
23 17 21 ar
24 18 22 ar
25 19 23 ar
26 20 25 ar
27 21 26 ar
28 22 25 ar
29 23 26 ar
30 24 27 1
31 27 28 ar
32 27 29 ar
33 28 30 ar
34 29 31 ar
35 30 32 ar
36 31 32 ar
37 1 33 1
38 5 34 1
39 5 35 1
40 6 36 1
41 6 37 1
42 7 38 1
43 7 39 1
44 8 40 1
45 8 41 1
46 9 42 1
47 9 43 1
48 10 44 1
49 10 45 1
50 12 46 1
51 12 47 1
52 15 48 1
53 15 49 1
54 16 50 1
55 17 51 1
56 18 52 1
57 19 53 1
58 20 54 1
59 21 55 1
60 22 56 1
61 23 57 1
62 24 58 1
63 24 59 1
64 25 60 1
65 26 61 1
66 28 62 1
67 29 63 1
68 30 64 1
69 31 65 1
70 32 66 1
@<TRIPOS>MOLECULE
FDBD01661
49 52 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 6.4217 -4.4220 -0.7829 C.3 1 UNK 0.0788
2 C1 -7.5858 3.7107 -0.0902 C.3 1 UNK -0.0244
3 C2 -7.2848 2.7289 -1.2384 C.3 1 UNK -0.0244
4 C3 0.3145 2.9090 1.2238 C.ar 1 UNK -0.0174
5 C4 -0.8914 3.5296 0.8889 C.ar 1 UNK -0.0320
6 C5 0.7807 -1.0794 1.2964 C.ar 1 UNK -0.0006
7 C6 0.8468 -2.4728 1.2231 C.ar 1 UNK 0.0318
8 C7 -0.1835 1.1195 -0.3192 C.ar 1 UNK 0.0009
9 C8 4.1912 -0.2602 0.1328 C.ar 1 UNK -0.0333
10 C9 4.2197 -3.0401 0.0296 C.ar 1 UNK 0.0069
11 C10 -6.3425 2.8052 -0.0232 C.3 1 UNK 0.1006
12 C11 0.6663 1.6939 0.6313 C.ar 1 UNK 0.1300
13 C12 3.0528 -0.9790 0.5044 C.ar 1 UNK 0.0436
14 C13 5.3458 -0.9242 -0.2913 C.ar 1 UNK 0.0781
15 C14 -1.3854 1.7426 -0.6634 C.ar 1 UNK 0.0692
16 C15 -1.7539 2.9390 -0.0381 C.ar 1 UNK 0.0942
17 C16 3.0664 -2.3761 0.4526 C.ar 1 UNK 0.0780
18 C17 1.8956 -0.3212 0.9279 C.ar 1 UNK 0.1390
19 C18 5.3620 -2.3233 -0.3437 C.ar 1 UNK 0.1343
20 C19 6.5509 -0.0979 -0.6833 C.2 1 UNK 0.2159
21 C20 -4.0831 2.9785 -0.0694 C.2 1 UNK 0.5314
22 Cl -2.4104 1.0140 -1.8821 Cl 1 UNK -0.0814
23 N 7.6238 -0.6537 -1.0750 N.2 1 UNK -0.2667
24 N1 1.9750 -3.0855 0.8077 N.ar 1 UNK -0.2546
25 N2 -5.1702 3.5749 -0.3742 N.2 1 UNK -0.0421
26 N3 -2.9329 3.5388 -0.3201 N.pl3 1 UNK -0.1163
27 O 6.5008 1.1341 -0.6252 O.2 1 UNK -0.4923
28 O1 -4.1137 1.8433 0.4805 O.2 1 UNK -0.3019
29 O2 6.5136 -2.9918 -0.7665 O.3 1 UNK -0.4943
30 O3 1.8651 1.0739 0.9877 O.3 1 UNK -0.4553
31 H 7.3496 -4.8352 -1.1193 H 1 UNK 0.0660
32 H1 5.6368 -4.7214 -1.4456 H 1 UNK 0.0660
33 H2 6.2101 -4.7771 0.2040 H 1 UNK 0.0660
34 H3 -8.4138 3.5318 0.5635 H 1 UNK 0.0288
35 H4 -7.7591 4.7643 -0.0214 H 1 UNK 0.0288
36 H5 -6.9631 3.0998 -2.1891 H 1 UNK 0.0288
37 H6 -7.8275 1.9470 -1.7273 H 1 UNK 0.0288
38 H7 0.9468 3.3492 1.9104 H 1 UNK 0.0655
39 H8 -1.1462 4.4281 1.3280 H 1 UNK 0.0639
40 H9 -0.0823 -0.6146 1.6193 H 1 UNK 0.0670
41 H10 0.0257 -3.0385 1.4890 H 1 UNK 0.0831
42 H11 0.0792 0.2289 -0.7696 H 1 UNK 0.0669
43 H12 4.1798 0.7710 0.1717 H 1 UNK 0.0634
44 H13 4.2297 -4.0714 -0.0081 H 1 UNK 0.0676
45 H14 -5.9442 2.1045 0.6805 H 1 UNK 0.0587
46 H15 7.6792 -1.6353 -1.1267 H 1 UNK 0.1899
47 H16 -2.9221 4.4335 -0.7307 H 1 UNK 0.2068
48 H17 5.7161 1.5581 -0.3381 H 1 UNK 0.2937
49 H18 -4.9362 1.4337 0.6641 H 1 UNK 0.3649
@<TRIPOS>BOND
1 3 2 1
2 4 5 ar
3 6 7 ar
4 11 2 1
5 11 3 1
6 12 4 ar
7 12 8 ar
8 13 9 ar
9 9 14 ar
10 8 15 ar
11 5 16 ar
12 15 16 ar
13 17 10 ar
14 13 17 ar
15 18 6 ar
16 18 13 ar
17 10 19 ar
18 14 19 ar
19 14 20 1
20 15 22 1
21 20 23 2
22 7 24 ar
23 17 24 ar
24 25 11 1
25 21 25 2
26 16 26 1
27 26 21 1
28 20 27 1
29 21 28 1
30 29 1 1
31 19 29 1
32 30 12 1
33 30 18 1
34 1 31 1
35 1 32 1
36 1 33 1
37 2 34 1
38 2 35 1
39 3 36 1
40 3 37 1
41 4 38 1
42 5 39 1
43 6 40 1
44 7 41 1
45 8 42 1
46 9 43 1
47 10 44 1
48 11 45 1
49 23 46 1
50 26 47 1
51 27 48 1
52 28 49 1
@<TRIPOS>MOLECULE
FDBD01662
75 79 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.8260 0.1236 0.6243 O.2 1 UNK -0.2694
2 O1 -3.3424 -3.4648 1.1539 O.2 1 UNK -0.2698
3 O2 -9.2545 0.8661 -0.0148 O.3 1 UNK -0.4644
4 O3 -8.3714 2.9588 0.3580 O.2 1 UNK -0.2450
5 N 7.4504 0.1488 0.3058 N.4 1 UNK 0.2492
6 N1 9.5104 2.1645 0.5342 N.4 1 UNK 0.2405
7 N2 4.4004 -1.6834 -0.8107 N.am 1 UNK -0.2701
8 N3 -1.1399 -1.9509 0.2615 N.pl3 1 UNK -0.3134
9 N4 -5.3194 -2.1765 1.0443 N.am 1 UNK -0.2809
10 C 7.3363 1.4375 -0.3880 C.3 1 UNK 0.0099
11 C1 8.8617 -0.2194 0.4731 C.3 1 UNK 0.0099
12 C2 8.0992 2.5320 0.3662 C.3 1 UNK 0.0092
13 C3 9.6256 0.8750 1.2263 C.3 1 UNK 0.0092
14 C4 6.7236 -0.8948 -0.4143 C.3 1 UNK 0.0469
15 C5 10.2362 3.2077 1.2560 C.3 1 UNK -0.0427
16 C6 5.2305 -0.7480 -0.1499 C.2 1 UNK 0.2647
17 C7 2.9791 -1.7516 -0.5358 C.ar 1 UNK 0.0362
18 C8 4.9413 -2.7018 -1.7245 C.3 1 UNK 0.0085
19 C9 -3.3807 -1.1571 0.3800 C.2 1 UNK 0.0676
20 C10 -4.4705 -0.1977 0.2363 C.ar 1 UNK 0.0102
21 C11 -2.0762 -0.9895 0.1077 C.2 1 UNK 0.0514
22 C12 -5.6244 -0.8680 0.6531 C.ar 1 UNK 0.0424
23 C13 2.0945 -2.1612 -1.5334 C.ar 1 UNK -0.0385
24 C14 2.4959 -1.4078 0.7269 C.ar 1 UNK -0.0385
25 C15 0.2434 -1.8838 -0.0059 C.ar 1 UNK 0.0315
26 C16 -3.9527 -2.4408 0.9081 C.2 1 UNK 0.2507
27 C17 0.7268 -2.2274 -1.2685 C.ar 1 UNK -0.0388
28 C18 1.1279 -1.4739 0.9918 C.ar 1 UNK -0.0388
29 C19 -1.6129 0.3152 -0.4095 C.ar 1 UNK -0.0031
30 C20 -4.5334 1.1134 -0.1962 C.ar 1 UNK -0.0513
31 C21 -6.8681 -0.2675 0.6556 C.ar 1 UNK -0.0259
32 C22 -6.9396 1.0572 0.2201 C.ar 1 UNK 0.0608
33 C23 -5.7837 1.7411 -0.2016 C.ar 1 UNK -0.0471
34 C24 -1.2073 1.3127 0.4773 C.ar 1 UNK -0.0528
35 C25 -1.5812 0.5493 -1.7842 C.ar 1 UNK -0.0528
36 C26 -8.2242 1.7398 0.2007 C.2 1 UNK 0.3390
37 C27 -0.7702 2.5442 -0.0105 C.ar 1 UNK -0.0611
38 C28 -1.1440 1.7808 -2.2720 C.ar 1 UNK -0.0611
39 C29 -0.7386 2.7782 -1.3850 C.ar 1 UNK -0.0617
40 C30 -10.5741 1.4199 -0.0568 C.3 1 UNK 0.0820
41 H 7.0308 0.2434 1.2307 H 1 UNK 0.2043
42 H1 9.9303 2.0713 -0.3907 H 1 UNK 0.2035
43 H2 -1.4665 -2.8133 0.6061 H 1 UNK 0.1522
44 H3 -5.9813 -2.8270 1.3729 H 1 UNK 0.1552
45 H4 6.3038 1.7107 -0.4526 H 1 UNK 0.0868
46 H5 7.7577 1.3383 -1.3665 H 1 UNK 0.0868
47 H6 9.3050 -0.3561 -0.4911 H 1 UNK 0.0868
48 H7 8.9143 -1.1255 1.0398 H 1 UNK 0.0868
49 H8 8.0384 3.4461 -0.1866 H 1 UNK 0.0868
50 H9 7.6589 2.6513 1.3341 H 1 UNK 0.0868
51 H10 9.2213 0.9692 2.2125 H 1 UNK 0.0868
52 H11 10.6592 0.6019 1.2710 H 1 UNK 0.0868
53 H12 7.0527 -1.8557 -0.0778 H 1 UNK 0.0913
54 H13 6.9111 -0.8011 -1.4636 H 1 UNK 0.0913
55 H14 9.8142 3.3256 2.2322 H 1 UNK 0.0778
56 H15 10.1599 4.1310 0.7206 H 1 UNK 0.0778
57 H16 11.2659 2.9303 1.3437 H 1 UNK 0.0778
58 H17 5.9930 -2.5479 -1.8478 H 1 UNK 0.0433
59 H18 4.4555 -2.6226 -2.6746 H 1 UNK 0.0433
60 H19 4.7688 -3.6755 -1.3157 H 1 UNK 0.0433
61 H20 2.4520 -2.4153 -2.4675 H 1 UNK 0.0637
62 H21 3.1504 -1.1046 1.4650 H 1 UNK 0.0637
63 H22 0.0724 -2.5306 -2.0066 H 1 UNK 0.0637
64 H23 0.7703 -1.2196 1.9258 H 1 UNK 0.0637
65 H24 -3.6852 1.6134 -0.5053 H 1 UNK 0.0624
66 H25 -7.7100 -0.7769 0.9666 H 1 UNK 0.0644
67 H26 -5.8597 2.7200 -0.5194 H 1 UNK 0.0626
68 H27 -1.2306 1.1395 1.4944 H 1 UNK 0.0624
69 H28 -1.8812 -0.1886 -2.4404 H 1 UNK 0.0624
70 H29 -0.4702 3.2821 0.6456 H 1 UNK 0.0618
71 H30 -1.1205 1.9540 -3.2891 H 1 UNK 0.0618
72 H31 -0.4153 3.6894 -1.7459 H 1 UNK 0.0618
73 H32 -11.2837 0.6381 -0.2304 H 1 UNK 0.0661
74 H33 -10.6344 2.1383 -0.8475 H 1 UNK 0.0661
75 H34 -10.7904 1.8972 0.8761 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 16 2
2 2 26 2
3 3 36 1
4 3 40 1
5 4 36 2
6 5 10 1
7 5 11 1
8 5 14 1
9 6 12 1
10 6 13 1
11 6 15 1
12 7 16 am
13 7 17 1
14 7 18 1
15 8 21 1
16 8 25 1
17 9 22 1
18 9 26 am
19 10 12 1
20 11 13 1
21 14 16 1
22 17 23 ar
23 17 24 ar
24 19 20 1
25 19 21 2
26 19 26 1
27 20 22 ar
28 20 30 ar
29 21 29 1
30 22 31 ar
31 23 27 ar
32 24 28 ar
33 25 27 ar
34 25 28 ar
35 29 34 ar
36 29 35 ar
37 30 33 ar
38 31 32 ar
39 32 33 ar
40 32 36 1
41 34 37 ar
42 35 38 ar
43 37 39 ar
44 38 39 ar
45 5 41 1
46 6 42 1
47 8 43 1
48 9 44 1
49 10 45 1
50 10 46 1
51 11 47 1
52 11 48 1
53 12 49 1
54 12 50 1
55 13 51 1
56 13 52 1
57 14 53 1
58 14 54 1
59 15 55 1
60 15 56 1
61 15 57 1
62 18 58 1
63 18 59 1
64 18 60 1
65 23 61 1
66 24 62 1
67 27 63 1
68 28 64 1
69 30 65 1
70 31 66 1
71 33 67 1
72 34 68 1
73 35 69 1
74 37 70 1
75 38 71 1
76 39 72 1
77 40 73 1
78 40 74 1
79 40 75 1
@<TRIPOS>MOLECULE
FDBD01663
55 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.8585 1.3611 2.8631 O.3 1 UNK -0.3818
2 O1 3.5236 -1.4392 0.9671 O.3 1 UNK -0.4805
3 O2 3.6521 3.4867 -1.5119 O.3 1 UNK -0.5067
4 O3 -7.8900 0.0285 -0.4447 O.3 1 UNK -0.4951
5 O4 6.2718 -3.0679 -0.7222 O.2 1 UNK -0.2717
6 N -0.0579 -0.2507 0.1056 N.4 1 UNK 0.2332
7 N1 5.4664 -0.9355 -1.0256 N.am 1 UNK -0.2797
8 C -1.4100 -0.0604 -0.3968 C.3 1 UNK -0.0134
9 C1 -2.3926 -0.3299 0.7734 C.3 1 UNK 0.0178
10 C2 0.2139 0.6555 1.2191 C.3 1 UNK -0.0022
11 C3 -1.6043 -1.0436 -1.5592 C.3 1 UNK -0.0187
12 C4 -1.5017 1.3814 -0.9146 C.3 1 UNK -0.0187
13 C5 1.6465 0.4751 1.7569 C.3 1 UNK 0.1232
14 C6 -3.8654 -0.2344 0.4473 C.ar 1 UNK -0.0416
15 C7 2.6787 0.7480 0.7124 C.ar 1 UNK 0.0329
16 C8 3.6181 -0.2203 0.3567 C.ar 1 UNK 0.1483
17 C9 -4.5111 0.9832 0.5826 C.ar 1 UNK -0.0549
18 C10 -4.5394 -1.3658 0.0192 C.ar 1 UNK -0.0549
19 C11 2.6965 1.9958 0.0882 C.ar 1 UNK -0.0107
20 C12 4.5592 0.0544 -0.6341 C.ar 1 UNK 0.0795
21 C13 3.6419 2.2704 -0.9005 C.ar 1 UNK 0.1192
22 C14 4.5721 1.2980 -1.2686 C.ar 1 UNK 0.0046
23 C15 -5.8700 1.0720 0.2812 C.ar 1 UNK -0.0197
24 C16 -5.8984 -1.2772 -0.2823 C.ar 1 UNK -0.0197
25 C17 4.7028 -2.2174 0.8927 C.3 1 UNK 0.1656
26 C18 -6.5637 -0.0583 -0.1513 C.ar 1 UNK 0.1201
27 C19 5.5401 -2.1441 -0.3726 C.2 1 UNK 0.2549
28 C20 -8.5379 -1.1653 -0.8813 C.3 1 UNK 0.0788
29 H 1.1917 1.1903 3.5466 H 1 UNK 0.2105
30 H1 3.0277 4.1403 -1.2652 H 1 UNK 0.2921
31 H2 0.6070 -0.0664 -0.6456 H 1 UNK 0.2020
32 H3 0.0363 -1.2114 0.4352 H 1 UNK 0.2020
33 H4 6.0666 -0.7632 -1.7867 H 1 UNK 0.1550
34 H5 -2.1829 0.3809 1.5453 H 1 UNK 0.0371
35 H6 -2.2284 -1.3492 1.0546 H 1 UNK 0.0371
36 H7 -0.4813 0.4558 2.0076 H 1 UNK 0.0843
37 H8 0.1116 1.6606 0.8667 H 1 UNK 0.0843
38 H9 -1.5394 -2.0467 -1.1925 H 1 UNK 0.0287
39 H10 -0.8431 -0.8824 -2.2937 H 1 UNK 0.0287
40 H11 -2.5658 -0.8871 -2.0018 H 1 UNK 0.0287
41 H12 -1.3656 2.0621 -0.1004 H 1 UNK 0.0287
42 H13 -2.4631 1.5413 -1.3562 H 1 UNK 0.0287
43 H14 -0.7404 1.5460 -1.6482 H 1 UNK 0.0287
44 H15 1.7473 -0.5449 2.0640 H 1 UNK 0.0699
45 H16 -3.9924 1.8159 0.9030 H 1 UNK 0.0621
46 H17 -4.0416 -2.2648 -0.0757 H 1 UNK 0.0621
47 H18 2.0093 2.7168 0.3583 H 1 UNK 0.0659
48 H19 5.2661 1.4969 -2.0060 H 1 UNK 0.0674
49 H20 -6.3622 1.9739 0.3782 H 1 UNK 0.0654
50 H21 -6.4116 -2.1134 -0.6023 H 1 UNK 0.0654
51 H22 4.4154 -3.2399 1.0226 H 1 UNK 0.0795
52 H23 5.3365 -1.8065 1.6507 H 1 UNK 0.0795
53 H24 -9.5697 -0.9601 -1.0769 H 1 UNK 0.0660
54 H25 -8.4611 -1.9121 -0.1189 H 1 UNK 0.0660
55 H26 -8.0689 -1.5191 -1.7756 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 13 1
2 2 16 1
3 2 25 1
4 3 21 1
5 4 26 1
6 4 28 1
7 5 27 2
8 6 8 1
9 6 10 1
10 7 20 1
11 7 27 am
12 8 9 1
13 8 11 1
14 8 12 1
15 9 14 1
16 10 13 1
17 13 15 1
18 14 17 ar
19 14 18 ar
20 15 16 ar
21 15 19 ar
22 16 20 ar
23 17 23 ar
24 18 24 ar
25 19 21 ar
26 20 22 ar
27 21 22 ar
28 23 26 ar
29 24 26 ar
30 25 27 1
31 1 29 1
32 3 30 1
33 6 31 1
34 6 32 1
35 7 33 1
36 9 34 1
37 9 35 1
38 10 36 1
39 10 37 1
40 11 38 1
41 11 39 1
42 11 40 1
43 12 41 1
44 12 42 1
45 12 43 1
46 13 44 1
47 17 45 1
48 18 46 1
49 19 47 1
50 22 48 1
51 23 49 1
52 24 50 1
53 25 51 1
54 25 52 1
55 28 53 1
56 28 54 1
57 28 55 1
@<TRIPOS>MOLECULE
FDBD01664
54 54 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 11.3506 -0.2270 -0.2851 O.3 1 UNK -0.3950
2 O1 -5.0173 -2.3124 0.0788 O.2 1 UNK -0.4552
3 O2 -2.5238 -1.8534 1.1388 O.3 1 UNK -0.8207
4 O3 -6.3551 -0.1418 -1.0395 O.2 1 UNK -0.4552
5 O4 -5.1139 2.2748 -0.9939 O.3 1 UNK -0.8207
6 C 2.5835 0.0698 0.0415 C.3 1 UNK -0.0530
7 C1 3.9537 0.2785 0.6914 C.3 1 UNK -0.0531
8 C2 1.4113 0.3941 0.9728 C.3 1 UNK -0.0528
9 C3 5.0836 -0.0901 -0.2736 C.3 1 UNK -0.0531
10 C4 0.0136 0.2858 0.3499 C.3 1 UNK -0.0491
11 C5 6.4809 0.0872 0.3278 C.3 1 UNK -0.0530
12 C6 -1.1532 0.5473 1.3056 C.3 1 UNK -0.0277
13 C7 7.6114 -0.2100 -0.6598 C.3 1 UNK -0.0510
14 C8 -2.4903 0.4748 0.6480 C.2 1 UNK -0.0472
15 C9 8.9798 -0.0479 0.0005 C.3 1 UNK -0.0297
16 C10 -3.1382 1.5153 0.0920 C.2 1 UNK -0.0501
17 C11 -3.1079 -0.8862 0.6567 C.2 1 UNK -0.0552
18 C12 10.1109 -0.3824 -0.9616 C.3 1 UNK 0.0442
19 C13 -4.4981 1.3330 -0.5006 C.2 1 UNK -0.0555
20 C14 -4.4519 -1.0527 0.0609 C.1 1 UNK 0.0473
21 C15 -5.0999 -0.0184 -0.4781 C.1 1 UNK 0.0473
22 C16 -2.5984 2.9162 -0.0152 C.3 1 UNK -0.0398
23 C17 -4.6701 -3.0338 -1.0865 C.3 1 UNK 0.0898
24 C18 -7.3612 0.0794 -0.0710 C.3 1 UNK 0.0898
25 H 12.0782 -0.4382 -0.8908 H 1 UNK 0.2094
26 H1 2.5037 -0.9537 -0.2600 H 1 UNK 0.0265
27 H2 2.5224 0.7425 -0.7884 H 1 UNK 0.0265
28 H3 4.0242 -0.3374 1.5635 H 1 UNK 0.0265
29 H4 4.0525 1.3117 0.9515 H 1 UNK 0.0265
30 H5 1.5379 1.3973 1.3227 H 1 UNK 0.0265
31 H6 1.4424 -0.3441 1.7467 H 1 UNK 0.0265
32 H7 5.0060 0.5328 -1.1401 H 1 UNK 0.0265
33 H8 4.9711 -1.1277 -0.5093 H 1 UNK 0.0265
34 H9 -0.0969 -0.7032 -0.0431 H 1 UNK 0.0268
35 H10 -0.0376 1.0526 -0.3946 H 1 UNK 0.0268
36 H11 6.5772 -0.5753 1.1625 H 1 UNK 0.0265
37 H12 6.5733 1.1143 0.6130 H 1 UNK 0.0265
38 H13 -1.0348 1.5246 1.7249 H 1 UNK 0.0313
39 H14 -1.1273 -0.2204 2.0505 H 1 UNK 0.0313
40 H15 7.5401 0.4667 -1.4856 H 1 UNK 0.0266
41 H16 7.5135 -1.2225 -0.9917 H 1 UNK 0.0266
42 H17 9.0374 -0.7026 0.8448 H 1 UNK 0.0287
43 H18 9.0872 0.9736 0.3002 H 1 UNK 0.0287
44 H19 10.0094 -1.3930 -1.2980 H 1 UNK 0.0557
45 H20 10.0741 0.2728 -1.8067 H 1 UNK 0.0557
46 H21 -1.6267 2.9591 0.4307 H 1 UNK 0.0278
47 H22 -3.2545 3.5911 0.4936 H 1 UNK 0.0278
48 H23 -2.5303 3.1943 -1.0462 H 1 UNK 0.0278
49 H24 -5.1181 -4.0049 -1.0515 H 1 UNK 0.0670
50 H25 -3.6061 -3.1335 -1.1405 H 1 UNK 0.0670
51 H26 -5.0234 -2.5089 -1.9494 H 1 UNK 0.0670
52 H27 -8.3238 -0.0211 -0.5273 H 1 UNK 0.0670
53 H28 -7.2584 1.0655 0.3313 H 1 UNK 0.0670
54 H29 -7.2628 -0.6389 0.7159 H 1 UNK 0.0670
@<TRIPOS>BOND
1 1 18 1
2 2 20 2
3 2 23 1
4 3 17 0
5 4 21 2
6 4 24 1
7 5 19 0
8 6 7 1
9 6 8 1
10 7 9 1
11 8 10 1
12 9 11 1
13 10 12 1
14 11 13 1
15 12 14 1
16 13 15 1
17 14 16 2
18 14 17 1
19 15 18 1
20 16 19 1
21 16 22 1
22 17 20 2
23 19 21 2
24 20 21 0
25 1 25 1
26 6 26 1
27 6 27 1
28 7 28 1
29 7 29 1
30 8 30 1
31 8 31 1
32 9 32 1
33 9 33 1
34 10 34 1
35 10 35 1
36 11 36 1
37 11 37 1
38 12 38 1
39 12 39 1
40 13 40 1
41 13 41 1
42 15 42 1
43 15 43 1
44 18 44 1
45 18 45 1
46 22 46 1
47 22 47 1
48 22 48 1
49 23 49 1
50 23 50 1
51 23 51 1
52 24 52 1
53 24 53 1
54 24 54 1
@<TRIPOS>MOLECULE
FDBD01665
66 67 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -4.0126 0.4799 0.9494 C.3 1 UNK -0.0482
2 C1 -5.4987 0.2571 0.6147 C.3 1 UNK -0.0508
3 C2 -3.1752 0.4399 -0.3418 C.3 1 UNK -0.0126
4 C3 -6.3208 0.3105 1.9159 C.3 1 UNK -0.0295
5 C4 -16.9011 1.8896 -0.0225 C.ar 1 UNK -0.0590
6 C5 -16.2411 0.9215 -0.7830 C.ar 1 UNK -0.0430
7 C6 -16.1871 2.9716 0.4977 C.ar 1 UNK -0.0430
8 C7 2.9248 -0.2178 0.8759 C.ar 1 UNK -0.0525
9 C8 4.2051 -0.6835 1.1851 C.ar 1 UNK -0.0195
10 C9 -1.6817 0.3995 0.0296 C.3 1 UNK -0.0336
11 C10 -7.7638 -0.1548 1.6461 C.3 1 UNK 0.0478
12 C11 -9.8041 0.4010 0.6633 C.3 1 UNK 0.0710
13 C12 -10.5510 1.4451 -0.1860 C.3 1 UNK 0.0714
14 C13 3.8828 1.4524 -0.5840 C.ar 1 UNK -0.0471
15 C14 0.5190 0.1811 -0.9097 C.3 1 UNK -0.0028
16 C15 6.3801 1.6661 -0.9009 C.3 1 UNK 0.0727
17 C16 -12.6592 2.2521 -0.7781 C.3 1 UNK 0.0755
18 C17 2.7591 0.8502 -0.0104 C.ar 1 UNK -0.0135
19 C18 5.1647 0.9927 -0.2724 C.ar 1 UNK 0.0195
20 C19 -14.1557 2.1210 -0.5091 C.ar 1 UNK 0.0147
21 C20 -14.8699 1.0353 -1.0260 C.ar 1 UNK 0.0477
22 C21 -14.8159 3.0875 0.2561 C.ar 1 UNK 0.0477
23 C22 5.3262 -0.0780 0.6118 C.ar 1 UNK 0.1222
24 C23 1.3521 1.3480 -0.3410 C.3 1 UNK 0.1197
25 Cl -14.0581 -0.1893 -1.9784 Cl 1 UNK -0.0831
26 Cl1 -13.9356 4.4484 0.9184 Cl 1 UNK -0.0831
27 N -0.8638 0.6074 -1.1741 N.4 1 UNK 0.2291
28 O 6.9065 0.8270 -1.9319 O.3 1 UNK -0.3903
29 O1 6.5991 -0.5426 0.9221 O.3 1 UNK -0.5064
30 O2 0.7450 1.8412 0.8565 O.3 1 UNK -0.3819
31 O3 -8.4516 0.8204 0.8587 O.3 1 UNK -0.3775
32 O4 -11.9566 1.3069 0.0315 O.3 1 UNK -0.3728
33 H -3.6788 -0.2900 1.6132 H 1 UNK 0.0267
34 H1 -3.8953 1.4352 1.4169 H 1 UNK 0.0267
35 H2 -5.6223 -0.6995 0.1516 H 1 UNK 0.0266
36 H3 -5.8356 1.0192 -0.0566 H 1 UNK 0.0266
37 H4 -3.3758 1.3132 -0.9265 H 1 UNK 0.0317
38 H5 -3.4296 -0.4300 -0.9105 H 1 UNK 0.0317
39 H6 -6.3354 1.3147 2.2850 H 1 UNK 0.0287
40 H7 -5.8729 -0.3360 2.6414 H 1 UNK 0.0287
41 H8 -17.9143 1.8056 0.1547 H 1 UNK 0.0618
42 H9 -16.7673 0.1207 -1.1661 H 1 UNK 0.0632
43 H10 -16.6732 3.6865 1.0614 H 1 UNK 0.0632
44 H11 2.0983 -0.6640 1.3035 H 1 UNK 0.0622
45 H12 4.3228 -1.4748 1.8370 H 1 UNK 0.0654
46 H13 -1.4478 -0.5527 0.4580 H 1 UNK 0.0814
47 H14 -1.4724 1.1743 0.7373 H 1 UNK 0.0814
48 H15 -8.2749 -0.2832 2.5773 H 1 UNK 0.0560
49 H16 -7.7405 -1.0832 1.1146 H 1 UNK 0.0560
50 H17 -9.8150 -0.5424 0.1585 H 1 UNK 0.0583
51 H18 -10.2869 0.3045 1.6133 H 1 UNK 0.0583
52 H19 -10.3316 1.2878 -1.2214 H 1 UNK 0.0583
53 H20 -10.2380 2.4289 0.0954 H 1 UNK 0.0583
54 H21 3.7649 2.2399 -1.2404 H 1 UNK 0.0626
55 H22 0.5096 -0.6211 -0.2016 H 1 UNK 0.0843
56 H23 0.9611 -0.1397 -1.8298 H 1 UNK 0.0843
57 H24 7.1280 1.8239 -0.1522 H 1 UNK 0.0608
58 H25 6.0913 2.6079 -1.3186 H 1 UNK 0.0608
59 H26 -12.3364 3.2428 -0.5349 H 1 UNK 0.0611
60 H27 -12.4596 2.0617 -1.8119 H 1 UNK 0.0611
61 H28 1.3990 2.1313 -1.0684 H 1 UNK 0.0698
62 H29 -0.8724 1.5963 -1.4239 H 1 UNK 0.2014
63 H30 -1.2468 0.0579 -1.9434 H 1 UNK 0.2014
64 H31 7.1680 -0.0264 -1.5522 H 1 UNK 0.2098
65 H32 6.7042 -1.2604 1.5151 H 1 UNK 0.2921
66 H33 0.7034 1.1298 1.5146 H 1 UNK 0.2105
@<TRIPOS>BOND
1 2 1 1
2 1 3 1
3 4 2 1
4 6 5 ar
5 7 5 ar
6 8 9 ar
7 3 10 1
8 11 4 1
9 13 12 1
10 18 8 ar
11 18 14 ar
12 14 19 ar
13 19 16 1
14 17 20 1
15 21 6 ar
16 20 21 ar
17 22 7 ar
18 20 22 ar
19 9 23 ar
20 19 23 ar
21 15 24 1
22 24 18 1
23 24 30 1
24 21 25 1
25 22 26 1
26 10 27 1
27 27 15 1
28 16 28 1
29 23 29 1
30 31 11 1
31 12 31 1
32 32 13 1
33 32 17 1
34 1 33 1
35 1 34 1
36 2 35 1
37 2 36 1
38 3 37 1
39 3 38 1
40 4 39 1
41 4 40 1
42 5 41 1
43 6 42 1
44 7 43 1
45 8 44 1
46 9 45 1
47 10 46 1
48 10 47 1
49 11 48 1
50 11 49 1
51 12 50 1
52 12 51 1
53 13 52 1
54 13 53 1
55 14 54 1
56 15 55 1
57 15 56 1
58 16 57 1
59 16 58 1
60 17 59 1
61 17 60 1
62 24 61 1
63 27 62 1
64 27 63 1
65 28 64 1
66 29 65 1
67 30 66 1
@<TRIPOS>MOLECULE
FDBD01666
71 74 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.0532 -0.0175 1.8875 O.3 1 UNK -0.4914
2 O1 -5.8917 -0.3651 -0.7374 O.3 1 UNK -0.4914
3 O2 4.1325 -0.6397 2.1471 O.2 1 UNK -0.2752
4 O3 -0.8319 3.1890 -1.3486 O.3 1 UNK -0.4914
5 O4 -0.0318 4.0768 1.1609 O.3 1 UNK -0.4914
6 N 1.0146 -3.3754 0.0898 N.4 1 UNK 0.2335
7 N1 4.5049 -0.7123 -0.1468 N.am 1 UNK -0.3007
8 C -0.5719 -1.4978 0.0110 C.3 1 UNK 0.0286
9 C1 -1.0443 -1.6926 -1.4687 C.3 1 UNK -0.0156
10 C2 -1.9851 -1.0924 0.3075 C.ar 1 UNK -0.0321
11 C3 -2.3997 -1.2640 -0.9912 C.ar 1 UNK -0.0393
12 C4 -0.1587 -2.7750 0.7271 C.3 1 UNK -0.0249
13 C5 -2.8421 -0.6768 1.2991 C.ar 1 UNK -0.0124
14 C6 2.2267 -2.6574 0.4652 C.3 1 UNK -0.0307
15 C7 -3.6977 -1.0308 -1.3804 C.ar 1 UNK -0.0128
16 C8 3.3574 -2.8763 -0.5442 C.3 1 UNK 0.0033
17 C9 -4.1688 -0.4317 0.9357 C.ar 1 UNK 0.1618
18 C10 -4.5938 -0.6076 -0.3956 C.ar 1 UNK 0.1618
19 C11 4.6605 -2.1589 -0.1974 C.3 1 UNK 0.0195
20 C12 1.1204 -4.7901 0.4516 C.3 1 UNK -0.0431
21 C13 4.5296 0.0067 -1.4178 C.3 1 UNK 0.0187
22 C14 3.1283 0.4251 -1.8517 C.3 1 UNK -0.0114
23 C15 4.2307 -0.0710 1.0583 C.2 1 UNK 0.2199
24 C16 2.3667 1.4021 -0.9784 C.ar 1 UNK -0.0386
25 C17 4.0536 1.4290 0.9656 C.3 1 UNK 0.0497
26 C18 2.7626 1.8409 0.3019 C.ar 1 UNK -0.0317
27 C19 1.1447 1.8714 -1.5057 C.ar 1 UNK -0.0128
28 C20 1.9376 2.7485 0.9971 C.ar 1 UNK -0.0124
29 C21 0.3385 2.7619 -0.7992 C.ar 1 UNK 0.1618
30 C22 0.7368 3.2025 0.4542 C.ar 1 UNK 0.1618
31 C23 -4.5513 0.1385 3.2127 C.3 1 UNK 0.0790
32 C24 -6.2487 -0.5647 -2.1030 C.3 1 UNK 0.0790
33 C25 -1.1637 2.6853 -2.6414 C.3 1 UNK 0.0790
34 C26 -1.0117 3.5192 2.0348 C.3 1 UNK 0.0790
35 H 0.9046 -3.3068 -0.9219 H 1 UNK 0.2031
36 H1 0.2767 -0.8925 0.2526 H 1 UNK 0.0404
37 H2 -0.9911 -2.6984 -1.8299 H 1 UNK 0.0321
38 H3 -0.5523 -1.2208 -2.2935 H 1 UNK 0.0321
39 H4 0.0750 -2.5455 1.7457 H 1 UNK 0.0820
40 H5 -0.9689 -3.4721 0.6773 H 1 UNK 0.0820
41 H6 -2.5190 -0.5511 2.2711 H 1 UNK 0.0658
42 H7 2.5491 -3.0019 1.4256 H 1 UNK 0.0815
43 H8 1.9993 -1.6121 0.4860 H 1 UNK 0.0815
44 H9 -3.9974 -1.1629 -2.3590 H 1 UNK 0.0658
45 H10 3.0261 -2.5253 -1.4992 H 1 UNK 0.0332
46 H11 3.5744 -3.9240 -0.5372 H 1 UNK 0.0332
47 H12 4.9966 -2.5014 0.7590 H 1 UNK 0.0466
48 H13 5.3693 -2.3826 -0.9672 H 1 UNK 0.0466
49 H14 1.2365 -4.8795 1.5115 H 1 UNK 0.0777
50 H15 1.9689 -5.2209 -0.0377 H 1 UNK 0.0777
51 H16 0.2332 -5.3039 0.1454 H 1 UNK 0.0777
52 H17 4.9506 -0.6289 -2.1685 H 1 UNK 0.0468
53 H18 5.1195 0.8904 -1.2918 H 1 UNK 0.0468
54 H19 2.5387 -0.4652 -1.9194 H 1 UNK 0.0328
55 H20 3.2833 0.9557 -2.7679 H 1 UNK 0.0328
56 H21 4.8685 1.8324 0.4016 H 1 UNK 0.0407
57 H22 4.0281 1.8062 1.9666 H 1 UNK 0.0407
58 H23 0.8407 1.5473 -2.4371 H 1 UNK 0.0658
59 H24 2.2292 3.0841 1.9284 H 1 UNK 0.0658
60 H25 -5.3407 0.4652 3.8569 H 1 UNK 0.0660
61 H26 -3.7663 0.8656 3.2135 H 1 UNK 0.0660
62 H27 -4.1702 -0.7982 3.5623 H 1 UNK 0.0660
63 H28 -7.2866 -0.3415 -2.2366 H 1 UNK 0.0660
64 H29 -6.0651 -1.5833 -2.3744 H 1 UNK 0.0660
65 H30 -5.6624 0.0809 -2.7230 H 1 UNK 0.0660
66 H31 -2.1005 3.0966 -2.9548 H 1 UNK 0.0660
67 H32 -1.2383 1.6187 -2.6003 H 1 UNK 0.0660
68 H33 -0.4012 2.9628 -3.3388 H 1 UNK 0.0660
69 H34 -1.5422 4.3082 2.5256 H 1 UNK 0.0660
70 H35 -0.5292 2.9050 2.7662 H 1 UNK 0.0660
71 H36 -1.6987 2.9261 1.4682 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 17 1
2 1 31 1
3 2 18 1
4 2 32 1
5 3 23 2
6 4 29 1
7 4 33 1
8 5 30 1
9 5 34 1
10 6 12 1
11 6 14 1
12 6 20 1
13 7 19 1
14 7 21 1
15 7 23 am
16 8 9 1
17 8 10 1
18 8 12 1
19 9 11 1
20 10 11 ar
21 10 13 ar
22 11 15 ar
23 13 17 ar
24 14 16 1
25 15 18 ar
26 16 19 1
27 17 18 ar
28 21 22 1
29 22 24 1
30 23 25 1
31 24 26 ar
32 24 27 ar
33 25 26 1
34 26 28 ar
35 27 29 ar
36 28 30 ar
37 29 30 ar
38 6 35 1
39 8 36 1
40 9 37 1
41 9 38 1
42 12 39 1
43 12 40 1
44 13 41 1
45 14 42 1
46 14 43 1
47 15 44 1
48 16 45 1
49 16 46 1
50 19 47 1
51 19 48 1
52 20 49 1
53 20 50 1
54 20 51 1
55 21 52 1
56 21 53 1
57 22 54 1
58 22 55 1
59 25 56 1
60 25 57 1
61 27 58 1
62 28 59 1
63 31 60 1
64 31 61 1
65 31 62 1
66 32 63 1
67 32 64 1
68 32 65 1
69 33 66 1
70 33 67 1
71 33 68 1
72 34 69 1
73 34 70 1
74 34 71 1
@<TRIPOS>MOLECULE
FDBD01667
48 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.1715 -0.9826 0.6206 O.3 1 UNK -0.4738
2 N 1.1514 -0.5559 1.0389 N.4 1 UNK -0.1003
3 N1 -0.1162 -0.1628 1.2485 N.4 1 UNK -0.1266
4 N2 -4.2271 1.4049 -0.8405 N.4 1 UNK 0.2310
5 C 1.2689 -1.6934 0.2866 C.3 1 UNK 0.2446
6 C1 -0.0352 -2.0686 -0.0160 C.3 1 UNK 0.1126
7 C2 -4.2514 0.0690 1.2114 C.3 1 UNK 0.0217
8 C3 2.2310 0.2229 1.6005 C.3 1 UNK 0.1998
9 C4 -0.8352 -1.0855 0.6055 C.3 1 UNK 0.2583
10 C5 -4.6991 0.1613 -0.2438 C.3 1 UNK -0.0293
11 C6 -2.7345 0.1245 1.3339 C.3 1 UNK 0.0961
12 C7 2.6882 1.2947 0.6483 C.3 1 UNK 0.0194
13 C8 2.3872 -2.4101 -0.1448 C.3 1 UNK 0.0128
14 C9 -0.2582 -3.2194 -0.7904 C.3 1 UNK -0.0430
15 C10 2.1491 -3.5530 -0.9153 C.3 1 UNK -0.0554
16 C11 0.8497 -3.9527 -1.2333 C.3 1 UNK -0.0606
17 C12 -4.5726 1.4586 -2.2622 C.3 1 UNK -0.0433
18 C13 -4.7892 2.5598 -0.1379 C.3 1 UNK -0.0433
19 C14 2.0943 2.5487 0.6936 C.3 1 UNK -0.0525
20 C15 3.6982 1.0155 -0.2624 C.3 1 UNK -0.0525
21 C16 2.5182 3.5424 -0.1888 C.3 1 UNK -0.0613
22 C17 4.1221 2.0092 -1.1446 C.3 1 UNK -0.0613
23 C18 3.5320 3.2726 -1.1079 C.3 1 UNK -0.0617
24 H -0.4375 0.6181 1.7547 H 1 UNK 0.2403
25 H1 -3.2113 1.4345 -0.7524 H 1 UNK 0.2028
26 H2 -4.5999 -0.8545 1.6244 H 1 UNK 0.0350
27 H3 -4.6615 0.9027 1.7421 H 1 UNK 0.0350
28 H4 3.0539 -0.4266 1.8147 H 1 UNK 0.1108
29 H5 1.8769 0.6945 2.4933 H 1 UNK 0.1108
30 H6 -4.2978 -0.6668 -0.7898 H 1 UNK 0.0815
31 H7 -5.7683 0.1413 -0.2809 H 1 UNK 0.0815
32 H8 -2.3736 1.0415 0.9170 H 1 UNK 0.0699
33 H9 -2.4516 0.0738 2.3646 H 1 UNK 0.0699
34 H10 3.3454 -2.1102 0.0939 H 1 UNK 0.0684
35 H11 -1.2172 -3.5178 -1.0276 H 1 UNK 0.0627
36 H12 2.9482 -4.1108 -1.2548 H 1 UNK 0.0620
37 H13 0.7035 -4.8007 -1.8029 H 1 UNK 0.0618
38 H14 -5.6365 1.4284 -2.3721 H 1 UNK 0.0777
39 H15 -4.1380 0.6211 -2.7667 H 1 UNK 0.0777
40 H16 -4.1958 2.3656 -2.6868 H 1 UNK 0.0777
41 H17 -5.8558 2.5434 -0.2210 H 1 UNK 0.0777
42 H18 -4.4113 3.4610 -0.5737 H 1 UNK 0.0777
43 H19 -4.5112 2.5191 0.8946 H 1 UNK 0.0777
44 H20 1.3445 2.7443 1.3752 H 1 UNK 0.0622
45 H21 4.1322 0.0795 -0.2864 H 1 UNK 0.0622
46 H22 2.0817 4.4772 -0.1616 H 1 UNK 0.0618
47 H23 4.8724 1.8097 -1.8245 H 1 UNK 0.0618
48 H24 3.8456 4.0077 -1.7608 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 9 1
2 1 11 1
3 2 3 1
4 2 5 1
5 2 8 1
6 3 9 1
7 4 10 1
8 4 17 1
9 4 18 1
10 5 6 1
11 5 13 1
12 6 9 1
13 6 14 1
14 7 10 1
15 7 11 1
16 8 12 1
17 12 19 1
18 12 20 1
19 13 15 1
20 14 16 1
21 15 16 1
22 19 21 1
23 20 22 1
24 21 23 1
25 22 23 1
26 3 24 1
27 4 25 1
28 7 26 1
29 7 27 1
30 8 28 1
31 8 29 1
32 10 30 1
33 10 31 1
34 11 32 1
35 11 33 1
36 13 34 1
37 14 35 1
38 15 36 1
39 16 37 1
40 17 38 1
41 17 39 1
42 17 40 1
43 18 41 1
44 18 42 1
45 18 43 1
46 19 44 1
47 20 45 1
48 21 46 1
49 22 47 1
50 23 48 1
@<TRIPOS>MOLECULE
FDBD01668
44 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.6684 -0.0653 0.1074 O.3 1 UNK -0.4558
2 O1 2.0965 -2.2942 0.1680 O.2 1 UNK -0.2450
3 N -3.5615 0.7635 -0.0856 N.pl3 1 UNK -0.3438
4 N1 6.3012 0.5659 0.1994 N.4 1 UNK 0.2333
5 C -6.0051 0.7101 -0.0830 C.3 1 UNK -0.0377
6 C1 -4.7143 -0.1045 -0.0863 C.3 1 UNK 0.0091
7 C2 -7.2574 -0.1691 -0.0366 C.3 1 UNK -0.0545
8 C3 -2.2537 0.3064 -0.0369 C.ar 1 UNK 0.0272
9 C4 4.8792 0.8682 0.1340 C.3 1 UNK 0.0027
10 C5 4.0570 -0.4103 0.1558 C.3 1 UNK 0.1323
11 C6 -8.5234 0.6711 0.0321 C.3 1 UNK -0.0652
12 C7 0.4012 -0.6208 0.0649 C.ar 1 UNK 0.0591
13 C8 -1.1737 1.2084 -0.0376 C.ar 1 UNK -0.0401
14 C9 -1.9718 -1.0713 0.0160 C.ar 1 UNK -0.0401
15 C10 0.1423 0.7488 0.0128 C.ar 1 UNK -0.0460
16 C11 -0.6558 -1.5309 0.0666 C.ar 1 UNK -0.0460
17 C12 1.7733 -1.1000 0.1189 C.2 1 UNK 0.3394
18 C13 7.0927 1.7984 0.2207 C.3 1 UNK -0.0432
19 C14 6.7051 -0.2744 -0.9307 C.3 1 UNK -0.0432
20 H -3.7124 1.7357 -0.1218 H 1 UNK 0.1461
21 H1 6.4750 0.0532 1.0639 H 1 UNK 0.2029
22 H2 -6.0370 1.3049 -0.9719 H 1 UNK 0.0280
23 H3 -6.0027 1.3166 0.7985 H 1 UNK 0.0280
24 H4 -4.6879 -0.7237 0.7859 H 1 UNK 0.0461
25 H5 -4.6904 -0.7063 -0.9707 H 1 UNK 0.0461
26 H6 -7.2095 -0.7978 0.8279 H 1 UNK 0.0263
27 H7 -7.2905 -0.7553 -0.9311 H 1 UNK 0.0263
28 H8 4.6747 1.4020 -0.7705 H 1 UNK 0.0848
29 H9 4.6142 1.4624 0.9835 H 1 UNK 0.0848
30 H10 4.3076 -1.0138 -0.6915 H 1 UNK 0.0752
31 H11 4.2643 -0.9613 1.0493 H 1 UNK 0.0752
32 H12 -8.5090 1.2656 0.9216 H 1 UNK 0.0230
33 H13 -9.3782 0.0276 0.0470 H 1 UNK 0.0230
34 H14 -8.5736 1.3111 -0.8239 H 1 UNK 0.0230
35 H15 -1.3577 2.2231 -0.0759 H 1 UNK 0.0636
36 H16 -2.7488 -1.7504 0.0174 H 1 UNK 0.0636
37 H17 0.9244 1.4221 0.0115 H 1 UNK 0.0626
38 H18 -0.4642 -2.5442 0.1053 H 1 UNK 0.0626
39 H19 6.9209 2.3482 -0.6810 H 1 UNK 0.0777
40 H20 8.1316 1.5538 0.2969 H 1 UNK 0.0777
41 H21 6.8037 2.3934 1.0618 H 1 UNK 0.0777
42 H22 6.5287 0.2504 -1.8463 H 1 UNK 0.0777
43 H23 6.1354 -1.1801 -0.9232 H 1 UNK 0.0777
44 H24 7.7462 -0.5072 -0.8479 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 10 1
2 1 17 1
3 2 17 2
4 3 6 1
5 3 8 1
6 4 9 1
7 4 18 1
8 4 19 1
9 5 6 1
10 5 7 1
11 7 11 1
12 8 13 ar
13 8 14 ar
14 9 10 1
15 12 15 ar
16 12 16 ar
17 12 17 1
18 13 15 ar
19 14 16 ar
20 3 20 1
21 4 21 1
22 5 22 1
23 5 23 1
24 6 24 1
25 6 25 1
26 7 26 1
27 7 27 1
28 9 28 1
29 9 29 1
30 10 30 1
31 10 31 1
32 11 32 1
33 11 33 1
34 11 34 1
35 13 35 1
36 14 36 1
37 15 37 1
38 16 38 1
39 18 39 1
40 18 40 1
41 18 41 1
42 19 42 1
43 19 43 1
44 19 44 1
@<TRIPOS>MOLECULE
FDBD01669
24 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.0666 1.4819 0.5333 O.3 1 UNK -0.4915
2 O1 3.0579 -0.9369 -0.4101 O.3 1 UNK -0.5033
3 C -0.9919 -0.5156 0.4023 C.ar 1 UNK -0.0400
4 C1 -2.4471 -0.3684 0.6927 C.3 1 UNK -0.0096
5 C2 -0.1282 0.5611 0.6039 C.ar 1 UNK -0.0128
6 C3 1.2330 0.4237 0.3316 C.ar 1 UNK 0.1615
7 C4 -0.4943 -1.7296 -0.0715 C.ar 1 UNK -0.0546
8 C5 1.7303 -0.7904 -0.1421 C.ar 1 UNK 0.1585
9 C6 0.8666 -1.8670 -0.3438 C.ar 1 UNK -0.0163
10 C7 -3.2408 0.1086 -0.4960 C.2 1 UNK -0.0868
11 C8 2.2644 2.3700 -0.5652 C.3 1 UNK 0.0790
12 C9 -3.9163 1.2627 -0.5351 C.2 1 UNK -0.1023
13 H 3.6447 -0.2186 -0.2773 H 1 UNK 0.2923
14 H1 -2.5662 0.3380 1.4875 H 1 UNK 0.0355
15 H2 -2.8194 -1.3358 0.9580 H 1 UNK 0.0355
16 H3 -0.4962 1.4592 0.9545 H 1 UNK 0.0658
17 H4 -1.1333 -2.5262 -0.2205 H 1 UNK 0.0622
18 H5 1.2346 -2.7651 -0.6945 H 1 UNK 0.0655
19 H6 -3.2649 -0.4936 -1.3337 H 1 UNK 0.0570
20 H7 2.9356 3.1514 -0.2757 H 1 UNK 0.0660
21 H8 1.3257 2.7948 -0.8539 H 1 UNK 0.0660
22 H9 2.6803 1.8300 -1.3900 H 1 UNK 0.0660
23 H10 -3.9143 1.8898 0.2845 H 1 UNK 0.0532
24 H11 -4.4393 1.5259 -1.3849 H 1 UNK 0.0532
@<TRIPOS>BOND
1 1 6 1
2 1 11 1
3 2 8 1
4 3 4 1
5 3 5 ar
6 3 7 ar
7 4 10 1
8 5 6 ar
9 6 8 ar
10 7 9 ar
11 8 9 ar
12 10 12 2
13 2 13 1
14 4 14 1
15 4 15 1
16 5 16 1
17 7 17 1
18 9 18 1
19 10 19 1
20 11 20 1
21 11 21 1
22 11 22 1
23 12 23 1
24 12 24 1
@<TRIPOS>MOLECULE
FDBD01671
58 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.6433 -0.9973 -0.2318 O.3 1 UNK -0.4548
2 O1 -0.3780 -2.4084 -1.7368 O.2 1 UNK -0.2450
3 O2 -5.2447 -1.5492 -0.2262 O.3 1 UNK -0.4913
4 O3 -2.7757 2.4571 0.6621 O.3 1 UNK -0.4913
5 O4 -5.1873 1.0970 0.5890 O.3 1 UNK -0.4885
6 N 4.2850 -1.6162 -0.0134 N.4 1 UNK 0.2409
7 C 3.0318 -0.9043 0.3093 C.3 1 UNK 0.0497
8 C1 2.7297 -1.1451 1.8181 C.3 1 UNK -0.0021
9 C2 1.9109 -1.5763 -0.5282 C.3 1 UNK 0.1422
10 C3 3.1015 0.6024 0.0057 C.ar 1 UNK 0.0065
11 C4 2.6378 -2.6120 2.2347 C.3 1 UNK -0.0594
12 C5 4.5572 -1.5198 -1.4420 C.3 1 UNK -0.0424
13 C6 5.3851 -1.0638 0.7669 C.3 1 UNK -0.0424
14 C7 2.7393 1.0775 -1.2547 C.ar 1 UNK -0.0529
15 C8 3.5263 1.4936 0.9911 C.ar 1 UNK -0.0529
16 C9 2.8020 2.4435 -1.5299 C.ar 1 UNK -0.0613
17 C10 3.5890 2.8597 0.7162 C.ar 1 UNK -0.0613
18 C11 3.2269 3.3345 -0.5443 C.ar 1 UNK -0.0617
19 C12 -0.4184 -1.5102 -0.9103 C.2 1 UNK 0.3396
20 C13 -1.6739 -0.8239 -0.5139 C.ar 1 UNK 0.0661
21 C14 -1.6411 0.5093 -0.1049 C.ar 1 UNK -0.0021
22 C15 -2.8867 -1.5117 -0.5530 C.ar 1 UNK -0.0021
23 C16 -4.0668 -0.8663 -0.1832 C.ar 1 UNK 0.1660
24 C17 -2.8211 1.1547 0.2650 C.ar 1 UNK 0.1660
25 C18 -4.0339 0.4669 0.2257 C.ar 1 UNK 0.2035
26 C19 -5.6328 -2.2472 0.9555 C.3 1 UNK 0.0790
27 C20 -1.4961 3.0868 0.6737 C.3 1 UNK 0.0790
28 C21 -5.9092 1.7689 -0.4404 C.3 1 UNK 0.0791
29 H 4.1860 -2.6024 0.2273 H 1 UNK 0.2038
30 H1 1.7959 -0.6761 2.0481 H 1 UNK 0.0325
31 H2 3.5575 -0.7337 2.3570 H 1 UNK 0.0325
32 H3 2.1227 -1.4437 -1.5686 H 1 UNK 0.0762
33 H4 1.8781 -2.6178 -0.2852 H 1 UNK 0.0762
34 H5 1.8214 -3.0776 1.7232 H 1 UNK 0.0232
35 H6 2.4785 -2.6735 3.2910 H 1 UNK 0.0232
36 H7 3.5491 -3.1124 1.9817 H 1 UNK 0.0232
37 H8 4.6647 -0.4911 -1.7160 H 1 UNK 0.0778
38 H9 3.7458 -1.9518 -1.9896 H 1 UNK 0.0778
39 H10 5.4609 -2.0457 -1.6692 H 1 UNK 0.0778
40 H11 5.5061 -0.0276 0.5289 H 1 UNK 0.0778
41 H12 6.2869 -1.5908 0.5347 H 1 UNK 0.0778
42 H13 5.1699 -1.1674 1.8099 H 1 UNK 0.0778
43 H14 2.4249 0.4182 -1.9838 H 1 UNK 0.0622
44 H15 3.7942 1.1422 1.9237 H 1 UNK 0.0622
45 H16 2.5341 2.7949 -2.4625 H 1 UNK 0.0618
46 H17 3.9032 3.5190 1.4453 H 1 UNK 0.0618
47 H18 3.2733 4.3452 -0.7478 H 1 UNK 0.0618
48 H19 -0.7438 1.0182 -0.0760 H 1 UNK 0.0663
49 H20 -2.9110 -2.4981 -0.8555 H 1 UNK 0.0663
50 H21 -6.5691 -2.7376 0.7888 H 1 UNK 0.0660
51 H22 -5.7328 -1.5527 1.7634 H 1 UNK 0.0660
52 H23 -4.8877 -2.9749 1.2009 H 1 UNK 0.0660
53 H24 -1.6000 4.0997 1.0025 H 1 UNK 0.0660
54 H25 -1.0827 3.0728 -0.3131 H 1 UNK 0.0660
55 H26 -0.8455 2.5603 1.3404 H 1 UNK 0.0660
56 H27 -6.7873 2.2180 -0.0254 H 1 UNK 0.0660
57 H28 -6.1913 1.0654 -1.1957 H 1 UNK 0.0660
58 H29 -5.2909 2.5276 -0.8728 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 9 1
2 1 19 1
3 2 19 2
4 3 23 1
5 3 26 1
6 4 24 1
7 4 27 1
8 5 25 1
9 5 28 1
10 6 7 1
11 6 12 1
12 6 13 1
13 7 8 1
14 7 9 1
15 7 10 1
16 8 11 1
17 10 14 ar
18 10 15 ar
19 14 16 ar
20 15 17 ar
21 16 18 ar
22 17 18 ar
23 19 20 1
24 20 21 ar
25 20 22 ar
26 21 24 ar
27 22 23 ar
28 23 25 ar
29 24 25 ar
30 6 29 1
31 8 30 1
32 8 31 1
33 9 32 1
34 9 33 1
35 11 34 1
36 11 35 1
37 11 36 1
38 12 37 1
39 12 38 1
40 12 39 1
41 13 40 1
42 13 41 1
43 13 42 1
44 14 43 1
45 15 44 1
46 16 45 1
47 17 46 1
48 18 47 1
49 21 48 1
50 22 49 1
51 26 50 1
52 26 51 1
53 26 52 1
54 27 53 1
55 27 54 1
56 27 55 1
57 28 56 1
58 28 57 1
59 28 58 1
@<TRIPOS>MOLECULE
FDBD01672
73 76 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br 3.8220 -2.1756 2.5315 Br 1 UNK -0.0497
2 O -2.1657 0.3721 0.9208 O.3 1 UNK -0.3745
3 O1 1.6332 -2.5813 -2.2574 O.3 1 UNK -0.3693
4 O2 5.5924 2.2893 -1.1443 O.3 1 UNK -0.4914
5 O3 7.4551 0.5601 -0.0198 O.3 1 UNK -0.4914
6 N 1.2312 -0.9420 0.0858 N.4 1 UNK 0.2514
7 C -6.4483 0.5642 0.9335 C.3 1 UNK -0.0325
8 C1 -7.2366 -0.5062 0.1218 C.3 1 UNK -0.0290
9 C2 -7.3904 0.6127 -0.9470 C.3 1 UNK -0.0353
10 C3 -7.4285 1.5875 0.2727 C.3 1 UNK -0.0461
11 C4 -4.9879 0.6593 0.4553 C.3 1 UNK -0.0356
12 C5 -6.1386 0.7268 -1.8240 C.3 1 UNK -0.0494
13 C6 -4.9473 1.2044 -0.9852 C.3 1 UNK -0.0496
14 C7 -6.5100 -1.7714 -0.2833 C.3 1 UNK -0.0593
15 C8 -8.5518 -0.9215 0.7681 C.3 1 UNK -0.0593
16 C9 -4.1843 1.5501 1.3981 C.3 1 UNK -0.0264
17 C10 -2.7394 1.6717 0.9512 C.3 1 UNK 0.0482
18 C11 -0.8061 0.4111 0.5086 C.3 1 UNK 0.0876
19 C12 -0.2403 -0.9953 0.4920 C.3 1 UNK -0.0056
20 C13 1.8796 -2.3299 0.1410 C.3 1 UNK -0.0056
21 C14 1.4045 -0.3573 -1.3207 C.3 1 UNK -0.0056
22 C15 1.9494 -0.0289 1.0847 C.3 1 UNK -0.0027
23 C16 1.3798 -3.2029 -0.9996 C.3 1 UNK 0.0878
24 C17 0.9324 -1.3454 -2.3759 C.3 1 UNK 0.0878
25 C18 3.4187 0.1016 0.8104 C.ar 1 UNK 0.0148
26 C19 3.8353 1.1268 -0.0346 C.ar 1 UNK -0.0070
27 C20 4.3480 -0.7669 1.3756 C.ar 1 UNK 0.0298
28 C21 5.1923 1.2842 -0.3162 C.ar 1 UNK 0.1620
29 C22 5.7049 -0.6094 1.0939 C.ar 1 UNK -0.0019
30 C23 6.1272 0.4162 0.2480 C.ar 1 UNK 0.1626
31 C24 5.6651 1.9913 -2.5371 C.3 1 UNK 0.0790
32 C25 8.2043 1.4045 0.8518 C.3 1 UNK 0.0790
33 H -6.2926 0.5397 1.9918 H 1 UNK 0.0309
34 H1 -8.1448 0.6305 -1.7055 H 1 UNK 0.0306
35 H2 -7.0206 2.5602 0.0930 H 1 UNK 0.0271
36 H3 -8.3368 1.9125 0.7356 H 1 UNK 0.0271
37 H4 -4.5475 -0.3159 0.4625 H 1 UNK 0.0304
38 H5 -6.3209 1.4285 -2.6109 H 1 UNK 0.0268
39 H6 -5.9124 -0.2340 -2.2370 H 1 UNK 0.0268
40 H7 -4.0433 0.8737 -1.4525 H 1 UNK 0.0268
41 H8 -4.9928 2.2721 -0.9317 H 1 UNK 0.0268
42 H9 -5.5780 -1.5159 -0.7426 H 1 UNK 0.0235
43 H10 -7.1108 -2.3211 -0.9774 H 1 UNK 0.0235
44 H11 -6.3278 -2.3712 0.5838 H 1 UNK 0.0235
45 H12 -9.0932 -0.0486 1.0677 H 1 UNK 0.0235
46 H13 -8.3515 -1.5289 1.6259 H 1 UNK 0.0235
47 H14 -9.1346 -1.4787 0.0647 H 1 UNK 0.0235
48 H15 -4.2099 1.1284 2.3812 H 1 UNK 0.0290
49 H16 -4.6213 2.5268 1.3912 H 1 UNK 0.0290
50 H17 -2.6991 2.1069 -0.0255 H 1 UNK 0.0560
51 H18 -2.1970 2.2959 1.6302 H 1 UNK 0.0560
52 H19 -0.2439 1.0133 1.1914 H 1 UNK 0.0613
53 H20 -0.7440 0.8312 -0.4735 H 1 UNK 0.0613
54 H21 -0.3266 -1.4269 1.4673 H 1 UNK 0.0838
55 H22 -0.7846 -1.5927 -0.2093 H 1 UNK 0.0838
56 H23 1.6344 -2.7952 1.0728 H 1 UNK 0.0838
57 H24 2.9398 -2.2180 0.0493 H 1 UNK 0.0838
58 H25 2.4386 -0.1363 -1.4842 H 1 UNK 0.0838
59 H26 0.8176 0.5341 -1.3972 H 1 UNK 0.0838
60 H27 1.8208 -0.4314 2.0677 H 1 UNK 0.0868
61 H28 1.5193 0.9465 0.9922 H 1 UNK 0.0868
62 H29 1.8830 -4.1466 -0.9663 H 1 UNK 0.0613
63 H30 0.3244 -3.3413 -0.8903 H 1 UNK 0.0613
64 H31 -0.1152 -1.5219 -2.2483 H 1 UNK 0.0613
65 H32 1.1238 -0.9326 -3.3443 H 1 UNK 0.0613
66 H33 3.1423 1.7681 -0.4512 H 1 UNK 0.0660
67 H34 6.3965 -1.2517 1.5113 H 1 UNK 0.0666
68 H35 5.9896 2.8598 -3.0712 H 1 UNK 0.0660
69 H36 4.6989 1.6962 -2.8896 H 1 UNK 0.0660
70 H37 6.3613 1.1944 -2.6955 H 1 UNK 0.0660
71 H38 9.2252 1.4306 0.5326 H 1 UNK 0.0660
72 H39 8.1523 1.0227 1.8500 H 1 UNK 0.0660
73 H40 7.7974 2.3938 0.8267 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 27 1
2 2 17 1
3 2 18 1
4 3 23 1
5 3 24 1
6 4 28 1
7 4 31 1
8 5 30 1
9 5 32 1
10 6 19 1
11 6 20 1
12 6 21 1
13 6 22 1
14 7 8 1
15 7 10 1
16 7 11 1
17 8 9 1
18 8 14 1
19 8 15 1
20 9 10 1
21 9 12 1
22 11 13 1
23 11 16 1
24 12 13 1
25 16 17 1
26 18 19 1
27 20 23 1
28 21 24 1
29 22 25 1
30 25 26 ar
31 25 27 ar
32 26 28 ar
33 27 29 ar
34 28 30 ar
35 29 30 ar
36 7 33 1
37 9 34 1
38 10 35 1
39 10 36 1
40 11 37 1
41 12 38 1
42 12 39 1
43 13 40 1
44 13 41 1
45 14 42 1
46 14 43 1
47 14 44 1
48 15 45 1
49 15 46 1
50 15 47 1
51 16 48 1
52 16 49 1
53 17 50 1
54 17 51 1
55 18 52 1
56 18 53 1
57 19 54 1
58 19 55 1
59 20 56 1
60 20 57 1
61 21 58 1
62 21 59 1
63 22 60 1
64 22 61 1
65 23 62 1
66 23 63 1
67 24 64 1
68 24 65 1
69 26 66 1
70 29 67 1
71 31 68 1
72 31 69 1
73 31 70 1
74 32 71 1
75 32 72 1
76 32 73 1
@<TRIPOS>MOLECULE
FDBD01673
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 7.1206 0.7265 -0.5334 S.3 1 UNK -0.1705
2 O 3.1068 -0.2942 -1.9308 O.3 1 UNK -0.3805
3 O1 -0.2341 2.1310 1.2570 O.3 1 UNK -0.3915
4 O2 4.3040 1.6448 0.0856 O.2 1 UNK -0.2935
5 O3 -6.4307 -0.0017 -1.3586 O.2 1 UNK -0.2927
6 C 1.8804 0.1468 0.1542 C.3 1 UNK 0.0091
7 C1 0.9810 -1.0874 -0.0741 C.3 1 UNK -0.0292
8 C2 -0.4224 -0.9467 0.5343 C.3 1 UNK -0.0314
9 C3 -1.1303 0.2885 -0.1117 C.3 1 UNK -0.0028
10 C4 3.1888 -0.3635 -0.5104 C.3 1 UNK 0.1300
11 C5 1.1985 1.3488 -0.5309 C.3 1 UNK -0.0179
12 C6 -2.6294 0.4608 0.3685 C.3 1 UNK -0.0049
13 C7 -0.2522 1.5772 -0.0510 C.3 1 UNK 0.0597
14 C8 1.8619 -2.2537 0.3660 C.3 1 UNK -0.0463
15 C9 3.2824 -1.8444 -0.0765 C.3 1 UNK -0.0162
16 C10 -1.2425 -2.2224 0.2859 C.3 1 UNK -0.0459
17 C11 2.1424 0.4453 1.6564 C.3 1 UNK -0.0562
18 C12 -3.3624 -0.8798 0.2230 C.2 1 UNK -0.0600
19 C13 -2.6675 -2.0884 0.8009 C.3 1 UNK -0.0305
20 C14 -3.3035 1.5360 -0.5330 C.3 1 UNK -0.0366
21 C15 -2.7596 0.8925 1.8467 C.3 1 UNK -0.0555
22 C16 4.4028 0.4424 -0.1546 C.2 1 UNK 0.1746
23 C17 -4.8220 1.5269 -0.4587 C.3 1 UNK 0.0107
24 C18 -4.5724 -1.0196 -0.3438 C.2 1 UNK -0.0194
25 C19 -5.3505 0.1573 -0.7941 C.2 1 UNK 0.1561
26 C20 5.7097 -0.3231 -0.1167 C.3 1 UNK 0.0521
27 H 8.2633 -0.0094 -0.4840 H 1 UNK 0.1020
28 H1 2.3363 -0.7987 -2.2352 H 1 UNK 0.2108
29 H2 -1.1443 2.2750 1.5598 H 1 UNK 0.2098
30 H3 0.6810 -1.2421 -1.0895 H 1 UNK 0.0310
31 H4 -0.3431 -0.8033 1.5917 H 1 UNK 0.0307
32 H5 -1.2256 0.0883 -1.1585 H 1 UNK 0.0337
33 H6 1.1847 1.1761 -1.5868 H 1 UNK 0.0297
34 H7 1.7604 2.2227 -0.2752 H 1 UNK 0.0297
35 H8 -0.7123 2.2676 -0.7267 H 1 UNK 0.0596
36 H9 1.5606 -3.1599 -0.1167 H 1 UNK 0.0269
37 H10 1.7985 -2.4407 1.4176 H 1 UNK 0.0269
38 H11 3.9692 -1.9499 0.7372 H 1 UNK 0.0297
39 H12 3.6357 -2.4631 -0.8748 H 1 UNK 0.0297
40 H13 -0.7691 -3.0412 0.7864 H 1 UNK 0.0271
41 H14 -1.2853 -2.3893 -0.7701 H 1 UNK 0.0271
42 H15 2.6150 -0.4003 2.1109 H 1 UNK 0.0236
43 H16 1.2127 0.6415 2.1485 H 1 UNK 0.0236
44 H17 2.7799 1.3002 1.7443 H 1 UNK 0.0236
45 H18 -2.6432 -1.9969 1.8667 H 1 UNK 0.0310
46 H19 -3.2121 -2.9594 0.5013 H 1 UNK 0.0310
47 H20 -3.0133 1.3574 -1.5473 H 1 UNK 0.0278
48 H21 -2.9776 2.4917 -0.1790 H 1 UNK 0.0278
49 H22 -2.2986 0.1588 2.4745 H 1 UNK 0.0238
50 H23 -3.7948 0.9812 2.1025 H 1 UNK 0.0238
51 H24 -2.2755 1.8364 1.9866 H 1 UNK 0.0238
52 H25 -5.2143 2.2376 -1.1557 H 1 UNK 0.0345
53 H26 -5.1246 1.7844 0.5348 H 1 UNK 0.0345
54 H27 -4.9672 -1.9650 -0.4678 H 1 UNK 0.0652
55 H28 5.8510 -0.7170 0.8681 H 1 UNK 0.0452
56 H29 5.6549 -1.1072 -0.8427 H 1 UNK 0.0452
@<TRIPOS>BOND
1 1 26 1
2 2 10 1
3 3 13 1
4 4 22 2
5 5 25 2
6 6 7 1
7 6 10 1
8 6 11 1
9 6 17 1
10 7 8 1
11 7 14 1
12 8 9 1
13 8 16 1
14 9 12 1
15 9 13 1
16 10 15 1
17 10 22 1
18 11 13 1
19 12 18 1
20 12 20 1
21 12 21 1
22 14 15 1
23 16 19 1
24 18 19 1
25 18 24 2
26 20 23 1
27 22 26 1
28 23 25 1
29 24 25 1
30 1 27 1
31 2 28 1
32 3 29 1
33 7 30 1
34 8 31 1
35 9 32 1
36 11 33 1
37 11 34 1
38 13 35 1
39 14 36 1
40 14 37 1
41 15 38 1
42 15 39 1
43 16 40 1
44 16 41 1
45 17 42 1
46 17 43 1
47 17 44 1
48 19 45 1
49 19 46 1
50 20 47 1
51 20 48 1
52 21 49 1
53 21 50 1
54 21 51 1
55 23 52 1
56 23 53 1
57 24 54 1
58 26 55 1
59 26 56 1
@<TRIPOS>MOLECULE
FDBD01674
45 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.5971 -2.7666 1.2649 O.3 1 UNK -0.3806
2 O1 0.2530 1.4408 -0.3789 O.2 1 UNK -0.2065
3 O2 -4.3562 1.9341 0.3462 O.2 1 UNK -0.1526
4 O3 3.3963 3.3065 0.4322 O.3 1 UNK -0.3898
5 N -0.2998 -1.4974 -0.4812 N.4 1 UNK -0.1645
6 N1 3.8479 -0.2796 -0.2993 N.4 1 UNK 0.2367
7 N2 -3.5111 -0.2180 0.0836 N.am 1 UNK -0.0525
8 N3 -2.0524 1.7130 -0.0150 N.am 1 UNK -0.0331
9 N4 -2.3398 -2.3600 -0.2275 N.4 1 UNK -0.2495
10 C 1.9137 -1.5298 0.6217 C.3 1 UNK 0.1539
11 C1 1.1274 -1.4587 -0.6933 C.3 1 UNK 0.1837
12 C2 3.4298 -1.4863 0.4016 C.3 1 UNK 0.0007
13 C3 -1.1407 -0.4392 -0.2885 C.3 1 UNK 0.4139
14 C4 -2.3817 -0.9946 -0.1358 C.3 1 UNK 0.3717
15 C5 -1.0681 -2.6321 -0.4363 C.3 1 UNK 0.2510
16 C6 3.4641 0.9156 0.4548 C.3 1 UNK -0.0083
17 C7 -0.8689 0.9610 -0.2411 C.2 1 UNK 0.4954
18 C8 -3.3862 1.1922 0.1531 C.2 1 UNK 0.6675
19 C9 5.2940 -0.2905 -0.5296 C.3 1 UNK -0.0429
20 C10 3.8003 2.1750 -0.3277 C.3 1 UNK 0.0841
21 C11 -4.8160 -0.8481 0.2417 C.3 1 UNK 0.1458
22 C12 -1.9027 3.1629 0.0546 C.3 1 UNK 0.1475
23 H 0.6401 -2.8172 1.4151 H 1 UNK 0.2103
24 H1 3.6062 4.1168 -0.0579 H 1 UNK 0.2096
25 H2 3.3755 -0.2585 -1.2031 H 1 UNK 0.2032
26 H3 -3.0894 -2.9940 -0.1541 H 1 UNK 0.1767
27 H4 1.6398 -0.6813 1.2132 H 1 UNK 0.0712
28 H5 1.3762 -0.5464 -1.1940 H 1 UNK 0.1060
29 H6 1.3942 -2.3123 -1.2807 H 1 UNK 0.1060
30 H7 3.9176 -1.5189 1.3534 H 1 UNK 0.0842
31 H8 3.6992 -2.3277 -0.2020 H 1 UNK 0.0842
32 H9 -0.6941 -3.5869 -0.5524 H 1 UNK 0.1600
33 H10 3.9923 0.9286 1.3853 H 1 UNK 0.0837
34 H11 2.4085 0.8893 0.6277 H 1 UNK 0.0837
35 H12 5.8047 -0.3127 0.4104 H 1 UNK 0.0778
36 H13 5.5761 0.5901 -1.0681 H 1 UNK 0.0778
37 H14 5.5579 -1.1569 -1.0994 H 1 UNK 0.0778
38 H15 4.8547 2.2181 -0.5045 H 1 UNK 0.0610
39 H16 3.2896 2.1667 -1.2679 H 1 UNK 0.0610
40 H17 -4.7117 -1.9098 0.1593 H 1 UNK 0.0990
41 H18 -5.4776 -0.4945 -0.5212 H 1 UNK 0.0990
42 H19 -5.2165 -0.6026 1.2031 H 1 UNK 0.0990
43 H20 -0.8739 3.4223 -0.0841 H 1 UNK 0.0991
44 H21 -2.2321 3.5099 1.0116 H 1 UNK 0.0991
45 H22 -2.4923 3.6196 -0.7127 H 1 UNK 0.0991
@<TRIPOS>BOND
1 1 10 1
2 2 17 2
3 3 18 2
4 4 20 1
5 5 11 1
6 5 13 1
7 5 15 1
8 6 12 1
9 6 16 1
10 6 19 1
11 7 14 1
12 7 18 am
13 7 21 1
14 8 17 am
15 8 18 am
16 8 22 1
17 9 14 1
18 9 15 1
19 10 11 1
20 10 12 1
21 13 14 1
22 13 17 1
23 16 20 1
24 1 23 1
25 4 24 1
26 6 25 1
27 9 26 1
28 10 27 1
29 11 28 1
30 11 29 1
31 12 30 1
32 12 31 1
33 15 32 1
34 16 33 1
35 16 34 1
36 19 35 1
37 19 36 1
38 19 37 1
39 20 38 1
40 20 39 1
41 21 40 1
42 21 41 1
43 21 42 1
44 22 43 1
45 22 44 1
46 22 45 1
@<TRIPOS>MOLECULE
FDBD01675
55 58 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 4.6352 2.9082 1.5249 C.3 1 UNK -0.0312
2 C1 0.7004 3.5730 -1.5439 C.3 1 UNK -0.0426
3 C2 -0.4975 3.6740 0.5391 C.3 1 UNK -0.0426
4 C3 7.7255 1.3594 -0.9656 C.ar 1 UNK -0.0395
5 C4 7.7921 -0.0261 -1.1111 C.ar 1 UNK -0.0182
6 C5 2.1024 1.5211 1.8591 C.3 1 UNK -0.0314
7 C6 3.3518 0.7911 1.3098 C.3 1 UNK 0.0200
8 C7 0.7592 1.0304 1.2827 C.3 1 UNK 0.0487
9 C8 6.5438 1.9634 -0.5320 C.ar 1 UNK 0.0476
10 C9 6.6592 -0.8011 -0.8598 C.ar 1 UNK 0.1235
11 C10 3.0883 -0.4749 0.5324 C.2 1 UNK -0.0079
12 C11 5.4786 -0.1984 -0.4082 C.ar 1 UNK 0.0112
13 C12 -1.3258 -0.1533 -0.2560 C.2 1 UNK 0.0700
14 C13 5.4458 1.1787 -0.1500 C.ar 1 UNK 0.0122
15 C14 0.5140 1.5325 -0.1623 C.3 1 UNK 0.0490
16 C15 4.2313 -1.0320 -0.2141 C.2 1 UNK -0.1226
17 C16 -0.8116 1.0158 -0.6701 C.2 1 UNK 0.2146
18 C17 1.8863 -1.0706 0.5328 C.2 1 UNK 0.1933
19 C18 -0.5842 -0.9699 0.7325 C.2 1 UNK -0.1082
20 C19 -2.6266 -0.6445 -0.7692 C.2 1 UNK 0.2147
21 C20 4.2150 1.8115 0.5218 C.3 1 UNK 0.0969
22 C21 0.7279 -0.5089 1.3132 C.3 1 UNK 0.1434
23 Cl 6.4836 3.7147 -0.5042 Cl 1 UNK -0.0831
24 N -3.1105 -1.7492 -0.3703 N.2 1 UNK -0.2667
25 N1 0.5968 3.0096 -0.1873 N.4 1 UNK 0.2390
26 O 6.7184 -2.1757 -1.0605 O.3 1 UNK -0.5062
27 O1 4.1779 -2.1615 -0.6735 O.3 1 UNK -0.8283
28 O2 -1.4474 1.7353 -1.5204 O.2 1 UNK -0.2859
29 O3 1.6967 -2.1364 -0.1411 O.2 1 UNK -0.2890
30 O4 -1.0337 -2.0411 1.1067 O.3 1 UNK -0.8294
31 O5 -3.2859 0.0083 -1.6061 O.2 1 UNK -0.4923
32 O6 3.4440 2.4239 -0.5142 O.3 1 UNK -0.3836
33 O7 0.8393 -0.9595 2.6678 O.3 1 UNK -0.3771
34 H 5.2147 2.4700 2.3104 H 1 UNK 0.0261
35 H1 3.7615 3.3663 1.9392 H 1 UNK 0.0261
36 H2 5.2205 3.6481 1.0200 H 1 UNK 0.0261
37 H3 1.4961 3.0894 -2.0711 H 1 UNK 0.0778
38 H4 0.9007 4.6221 -1.4801 H 1 UNK 0.0778
39 H5 -0.2203 3.4168 -2.0662 H 1 UNK 0.0778
40 H6 -0.5720 3.2640 1.5246 H 1 UNK 0.0778
41 H7 -1.4185 3.5178 0.0173 H 1 UNK 0.0778
42 H8 -0.2975 4.7232 0.6035 H 1 UNK 0.0778
43 H9 8.5518 1.9396 -1.1790 H 1 UNK 0.0633
44 H10 8.6741 -0.4755 -1.4029 H 1 UNK 0.0655
45 H11 2.2001 2.5626 1.6342 H 1 UNK 0.0278
46 H12 2.0718 1.3160 2.9088 H 1 UNK 0.0278
47 H13 3.8914 0.4230 2.1573 H 1 UNK 0.0381
48 H14 -0.0229 1.4338 1.8914 H 1 UNK 0.0396
49 H15 1.2679 1.1550 -0.8211 H 1 UNK 0.0940
50 H16 -2.6203 -2.2920 0.2887 H 1 UNK 0.1899
51 H17 1.4688 3.2061 0.3041 H 1 UNK 0.2035
52 H18 7.5122 -2.5713 -1.3629 H 1 UNK 0.2922
53 H19 -2.9601 0.8277 -1.9231 H 1 UNK 0.2937
54 H20 2.6550 2.8364 -0.1292 H 1 UNK 0.2106
55 H21 1.6844 -0.6616 3.0392 H 1 UNK 0.2112
@<TRIPOS>BOND
1 5 4 ar
2 7 6 1
3 6 8 1
4 9 4 ar
5 10 5 ar
6 7 11 1
7 12 10 ar
8 14 9 ar
9 12 14 ar
10 8 15 1
11 15 25 1
12 11 16 2
13 16 12 1
14 17 13 0
15 15 17 1
16 11 18 0
17 13 19 2
18 13 20 1
19 21 1 1
20 21 7 1
21 21 14 1
22 21 32 1
23 8 22 1
24 22 18 1
25 22 19 1
26 22 33 1
27 9 23 1
28 20 24 2
29 25 2 1
30 25 3 1
31 10 26 1
32 16 27 0
33 17 28 2
34 18 29 2
35 19 30 0
36 20 31 1
37 1 34 1
38 1 35 1
39 1 36 1
40 2 37 1
41 2 38 1
42 2 39 1
43 3 40 1
44 3 41 1
45 3 42 1
46 4 43 1
47 5 44 1
48 6 45 1
49 6 46 1
50 7 47 1
51 8 48 1
52 15 49 1
53 24 50 1
54 25 51 1
55 26 52 1
56 31 53 1
57 32 54 1
58 33 55 1
@<TRIPOS>MOLECULE
FDBD01676
54 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 16.3406 13.1794 1.1292 O.3 1 UNK -0.3868
2 H 15.5136 12.6850 1.0173 H 1 UNK 0.2102
3 C 16.4798 14.1229 0.0639 C.3 1 UNK 0.0862
4 H1 16.5691 13.6384 -0.8860 H 1 UNK 0.0647
5 C1 17.7832 14.9072 0.2338 C.ar 1 UNK -0.0113
6 C2 18.9793 14.1882 0.1133 C.ar 1 UNK -0.0102
7 H2 18.9808 13.1747 -0.0813 H 1 UNK 0.0659
8 C3 20.1672 14.9005 0.2675 C.ar 1 UNK 0.1666
9 C4 20.1754 16.2458 0.5498 C.ar 1 UNK 0.1665
10 C5 18.9957 16.9746 0.6949 C.ar 1 UNK -0.0120
11 H3 19.0094 17.9772 0.9391 H 1 UNK 0.0658
12 O1 21.4436 16.7692 0.6651 O.3 1 UNK -0.4526
13 C6 22.2232 15.5622 0.3983 C.3 1 UNK 0.2332
14 H4 22.7676 15.7484 -0.5038 H 1 UNK 0.1166
15 H5 22.8549 15.3805 1.2426 H 1 UNK 0.1166
16 O2 21.4281 14.3601 0.1584 O.3 1 UNK -0.4526
17 C7 17.7906 16.2880 0.4951 C.ar 1 UNK -0.0299
18 C8 16.4658 17.0487 0.5541 C.3 1 UNK 0.0234
19 H6 16.0954 16.9486 1.5529 H 1 UNK 0.0405
20 C9 16.5894 18.5554 0.3256 C.ar 1 UNK -0.0320
21 C10 15.7762 19.4220 1.0586 C.ar 1 UNK -0.0123
22 H7 15.1165 19.0408 1.7547 H 1 UNK 0.0658
23 C11 15.8504 20.8017 0.8552 C.ar 1 UNK 0.1654
24 C12 16.7612 21.3225 -0.0715 C.ar 1 UNK 0.2035
25 C13 17.5939 20.4603 -0.7944 C.ar 1 UNK 0.1654
26 O3 18.5124 20.9873 -1.7048 O.3 1 UNK -0.4913
27 C14 19.4562 20.0441 -2.2292 C.3 1 UNK 0.0790
28 H8 20.0266 19.6262 -1.4261 H 1 UNK 0.0660
29 H9 18.9333 19.2625 -2.7397 H 1 UNK 0.0660
30 H10 20.1131 20.5396 -2.9132 H 1 UNK 0.0660
31 O4 16.8276 22.6996 -0.2764 O.3 1 UNK -0.4885
32 C15 18.1404 23.2244 -0.0498 C.3 1 UNK 0.0791
33 H11 18.4341 23.0269 0.9600 H 1 UNK 0.0660
34 H12 18.8317 22.7577 -0.7201 H 1 UNK 0.0660
35 H13 18.1365 24.2808 -0.2200 H 1 UNK 0.0660
36 O5 15.0067 21.6438 1.5778 O.3 1 UNK -0.4913
37 C16 15.7068 22.6891 2.2615 C.3 1 UNK 0.0790
38 H14 16.4039 22.2601 2.9506 H 1 UNK 0.0660
39 H15 16.2329 23.2906 1.5500 H 1 UNK 0.0660
40 H16 15.0067 23.2977 2.7948 H 1 UNK 0.0660
41 C17 17.4933 19.0787 -0.6018 C.ar 1 UNK -0.0123
42 H17 18.0918 18.4407 -1.1493 H 1 UNK 0.0658
43 C18 15.4916 16.4282 -0.4658 C.3 1 UNK 0.0790
44 H18 15.9329 16.4373 -1.4405 H 1 UNK 0.0428
45 C19 14.2167 17.2213 -0.5474 C.2 1 UNK 0.3604
46 O6 13.9646 17.8104 -1.6315 O.co2 1 UNK -0.2460
47 O7 13.4642 17.2548 0.4630 O.co2 1 UNK -0.2460
48 C20 15.1988 14.9814 -0.0215 C.3 1 UNK 0.0262
49 H19 14.7737 15.0434 0.9585 H 1 UNK 0.0360
50 C21 14.2009 14.3079 -0.9841 C.3 1 UNK 0.0505
51 H20 13.2940 14.8754 -1.0030 H 1 UNK 0.0561
52 H21 13.9996 13.3127 -0.6464 H 1 UNK 0.0561
53 O8 14.7511 14.2581 -2.3042 O.3 1 UNK -0.3946
54 H22 14.1172 13.8332 -2.9029 H 1 UNK 0.2094
@<TRIPOS>BOND
1 3 1 1
2 50 53 1
3 45 47 ar
4 9 12 1
5 12 13 1
6 8 16 1
7 16 13 1
8 45 46 ar
9 23 36 1
10 36 37 1
11 25 26 1
12 26 27 1
13 24 31 1
14 31 32 1
15 43 48 1
16 48 3 1
17 48 50 1
18 18 43 1
19 43 45 1
20 18 17 1
21 20 18 1
22 5 3 1
23 17 5 ar
24 17 10 ar
25 5 6 ar
26 20 41 ar
27 21 20 ar
28 10 9 ar
29 6 8 ar
30 9 8 ar
31 41 25 ar
32 23 21 ar
33 23 24 ar
34 25 24 ar
35 1 2 1
36 53 54 1
37 48 49 1
38 43 44 1
39 18 19 1
40 3 4 1
41 50 52 1
42 50 51 1
43 10 11 1
44 6 7 1
45 41 42 1
46 21 22 1
47 13 15 1
48 13 14 1
49 37 40 1
50 37 39 1
51 37 38 1
52 27 30 1
53 27 29 1
54 27 28 1
55 32 35 1
56 32 34 1
57 32 33 1
@<TRIPOS>MOLECULE
FDBD01677
56 59 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 36.0222 -14.5477 -1.2610 C.3 1 UNK 0.1025
2 O 36.5471 -13.5314 -0.4030 O.3 1 UNK -0.3875
3 C1 36.8706 -15.7822 -1.1584 C.2 1 UNK 0.1623
4 C2 29.8480 -19.6637 -0.4084 C.2 1 UNK -0.0179
5 C3 30.0836 -21.0032 -0.9584 C.2 1 UNK 0.1788
6 C4 31.3786 -21.6499 -0.7178 C.2 1 UNK -0.0121
7 C5 30.7943 -19.0616 0.3168 C.2 1 UNK -0.0674
8 C6 32.1379 -19.6765 0.6302 C.3 1 UNK 0.0469
9 C7 32.3250 -21.0441 0.0064 C.2 1 UNK -0.0198
10 C8 33.6577 -21.7034 0.2367 C.3 1 UNK 0.1237
11 C9 34.7716 -20.7691 -0.2731 C.3 1 UNK -0.0117
12 C10 33.2866 -18.7493 0.1439 C.3 1 UNK 0.1528
13 C11 34.6673 -19.4053 0.4406 C.3 1 UNK 0.0028
14 C12 34.3759 -16.4243 0.3286 C.3 1 UNK -0.0175
15 C13 33.2149 -17.3368 0.7904 C.3 1 UNK 0.0909
16 C14 35.7116 -17.1091 0.6727 C.3 1 UNK -0.0166
17 C15 35.7835 -18.4604 -0.0582 C.3 1 UNK -0.0287
18 C16 37.2322 -18.9027 0.2105 C.3 1 UNK -0.0461
19 C17 38.0332 -17.5771 0.1777 C.3 1 UNK -0.0335
20 C18 37.0056 -16.4166 0.2012 C.3 1 UNK 0.0281
21 C19 35.8103 -17.2699 2.2055 C.3 1 UNK -0.0586
22 O1 31.9901 -16.6703 0.4734 O.3 1 UNK -0.3886
23 C20 32.1915 -19.8348 2.1629 C.3 1 UNK -0.0492
24 C21 38.9312 -17.4991 1.4259 C.3 1 UNK -0.0617
25 F 33.1497 -18.5981 -1.2034 F 1 UNK -0.2377
26 F1 33.7430 -22.9007 -0.4045 F 1 UNK -0.2407
27 O2 29.2186 -21.5692 -1.6059 O.2 1 UNK -0.2879
28 O3 37.4299 -16.2367 -2.1431 O.2 1 UNK -0.2946
29 H 36.0252 -14.1967 -2.2718 H 1 UNK 0.0636
30 H1 35.0205 -14.7797 -0.9650 H 1 UNK 0.0636
31 H2 37.4553 -13.3200 -0.6702 H 1 UNK 0.2100
32 H3 28.9499 -19.1860 -0.5821 H 1 UNK 0.0653
33 H4 31.5613 -22.5855 -1.1132 H 1 UNK 0.0656
34 H5 30.5953 -18.1185 0.6856 H 1 UNK 0.0583
35 H6 33.7676 -21.8844 1.2855 H 1 UNK 0.0699
36 H7 34.6637 -20.6284 -1.3283 H 1 UNK 0.0300
37 H8 35.7259 -21.2070 -0.0669 H 1 UNK 0.0300
38 H9 34.7716 -19.5658 1.4933 H 1 UNK 0.0336
39 H10 34.3147 -15.4819 0.8317 H 1 UNK 0.0297
40 H11 34.3123 -16.2607 -0.7269 H 1 UNK 0.0297
41 H12 33.2825 -17.5031 1.8452 H 1 UNK 0.0625
42 H13 35.5966 -18.4383 -1.1115 H 1 UNK 0.0310
43 H14 37.5735 -19.5736 -0.5499 H 1 UNK 0.0271
44 H15 37.3400 -19.4294 1.1356 H 1 UNK 0.0271
45 H16 38.6485 -17.5189 -0.6958 H 1 UNK 0.0305
46 H17 37.2838 -15.6050 0.8406 H 1 UNK 0.0386
47 H18 34.9263 -17.7490 2.5715 H 1 UNK 0.0235
48 H19 35.9077 -16.3060 2.6597 H 1 UNK 0.0235
49 H20 36.6652 -17.8662 2.4473 H 1 UNK 0.0235
50 H21 31.9396 -16.5249 -0.4843 H 1 UNK 0.2099
51 H22 31.3961 -20.4747 2.4834 H 1 UNK 0.0242
52 H23 32.0854 -18.8753 2.6245 H 1 UNK 0.0242
53 H24 33.1302 -20.2642 2.4445 H 1 UNK 0.0242
54 H25 38.3249 -17.5565 2.3056 H 1 UNK 0.0233
55 H26 39.4675 -16.5732 1.4221 H 1 UNK 0.0233
56 H27 39.6253 -18.3134 1.4174 H 1 UNK 0.0233
@<TRIPOS>BOND
1 1 2 1
2 3 1 1
3 3 28 2
4 4 5 1
5 6 5 1
6 5 27 2
7 9 6 2
8 7 4 2
9 8 7 1
10 8 9 1
11 8 23 1
12 10 9 1
13 11 10 1
14 10 26 1
15 13 11 1
16 12 8 1
17 13 12 1
18 12 25 1
19 17 13 1
20 14 15 1
21 12 15 1
22 15 22 1
23 16 14 1
24 17 16 1
25 16 21 1
26 18 17 1
27 19 18 1
28 20 19 1
29 19 24 1
30 20 3 1
31 20 16 1
32 1 29 1
33 1 30 1
34 2 31 1
35 4 32 1
36 6 33 1
37 7 34 1
38 10 35 1
39 11 36 1
40 11 37 1
41 13 38 1
42 14 39 1
43 14 40 1
44 15 41 1
45 17 42 1
46 18 43 1
47 18 44 1
48 19 45 1
49 20 46 1
50 21 47 1
51 21 48 1
52 21 49 1
53 22 50 1
54 23 51 1
55 23 52 1
56 23 53 1
57 24 54 1
58 24 55 1
59 24 56 1
@<TRIPOS>MOLECULE
FDBD01678
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6672 -0.2683 -0.0008 O.3 1 UNK -0.2406
2 O1 0.6860 0.2752 -0.0010 O.3 1 UNK -0.2406
3 O2 -1.2038 1.9745 0.0063 O.2 1 UNK -0.2406
4 O3 1.2223 -1.9676 0.0065 O.2 1 UNK -0.2406
5 C -2.9235 0.3240 -0.0011 C.ar 1 UNK 0.0631
6 C1 2.9426 -0.3175 -0.0007 C.ar 1 UNK 0.0631
7 C2 -3.9149 1.0910 0.6107 C.ar 1 UNK -0.0476
8 C3 3.9055 -1.0947 0.6103 C.ar 1 UNK -0.0476
9 C4 -3.2552 -0.8850 -0.6126 C.ar 1 UNK -0.0476
10 C5 3.2457 0.8822 -0.6117 C.ar 1 UNK -0.0476
11 C6 -5.2379 0.6491 0.6111 C.ar 1 UNK -0.0610
12 C7 5.2286 -0.6532 0.6103 C.ar 1 UNK -0.0610
13 C8 -4.5782 -1.3269 -0.6123 C.ar 1 UNK -0.0610
14 C9 4.5689 1.3237 -0.6118 C.ar 1 UNK -0.0610
15 C10 -5.5695 -0.5598 -0.0004 C.ar 1 UNK -0.0617
16 C11 5.5603 0.5560 -0.0007 C.ar 1 UNK -0.0617
17 C12 -1.5441 0.7843 -0.0013 C.2 1 UNK 0.3865
18 C13 1.5345 -0.7870 -0.0006 C.2 1 UNK 0.3865
19 H -3.6696 1.9855 1.0631 H 1 UNK 0.0626
20 H1 3.6508 -1.9880 1.0599 H 1 UNK 0.0626
21 H2 -2.5217 -1.4526 -1.0653 H 1 UNK 0.0626
22 H3 2.5055 1.4435 -1.0612 H 1 UNK 0.0626
23 H4 -5.9714 1.2166 1.0638 H 1 UNK 0.0618
24 H5 5.9621 -1.2212 1.0624 H 1 UNK 0.0618
25 H6 -4.8236 -2.2214 -1.0648 H 1 UNK 0.0618
26 H7 4.8144 2.2183 -1.0640 H 1 UNK 0.0618
27 H8 -6.5483 -0.8867 -0.0001 H 1 UNK 0.0618
28 H9 6.5392 0.8827 -0.0006 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 2 1
2 1 17 1
3 2 18 1
4 3 17 2
5 4 18 2
6 5 7 ar
7 5 9 ar
8 5 17 1
9 6 8 ar
10 6 10 ar
11 6 18 1
12 7 11 ar
13 8 12 ar
14 9 13 ar
15 10 14 ar
16 11 15 ar
17 12 16 ar
18 13 15 ar
19 14 16 ar
20 7 19 1
21 8 20 1
22 9 21 1
23 10 22 1
24 11 23 1
25 12 24 1
26 13 25 1
27 14 26 1
28 15 27 1
29 16 28 1
@<TRIPOS>MOLECULE
FDBD01679
61 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.7167 0.0223 -0.4440 S.O2 1 UNK 0.0974
2 O 4.5647 2.9789 -0.9775 O.3 1 UNK -0.5065
3 O1 -4.2062 0.4106 -1.7544 O.2 1 UNK -0.1411
4 O2 -4.0032 -1.3048 0.0705 O.2 1 UNK -0.1411
5 N 0.1501 -1.8256 -0.2726 N.4 1 UNK 0.2390
6 N1 -2.0215 0.2620 -0.4237 N.3 1 UNK -0.1716
7 N2 -4.2527 1.1970 0.7142 N.3 1 UNK -0.1671
8 C 1.0485 0.4607 -0.7335 C.3 1 UNK 0.0081
9 C1 1.3810 -1.0370 -0.5249 C.3 1 UNK -0.0135
10 C2 -0.0218 0.6689 -1.8140 C.3 1 UNK -0.0227
11 C3 -1.2367 -0.2217 -1.5897 C.3 1 UNK 0.0701
12 C4 -0.8237 -1.6757 -1.3686 C.3 1 UNK -0.0142
13 C5 2.3166 1.2449 -1.1104 C.3 1 UNK -0.0160
14 C6 2.3793 -1.1552 0.6519 C.3 1 UNK 0.0162
15 C7 3.4790 0.9770 -0.1934 C.ar 1 UNK -0.0021
16 C8 3.5238 -0.1726 0.6095 C.ar 1 UNK -0.0354
17 C9 0.4265 -3.2517 -0.0709 C.3 1 UNK -0.0318
18 C10 -0.8509 -3.9883 0.3243 C.3 1 UNK -0.0153
19 C11 4.5631 1.8683 -0.1846 C.ar 1 UNK 0.1203
20 C12 4.6377 -0.3907 1.4359 C.ar 1 UNK -0.0579
21 C13 5.6685 1.6355 0.6325 C.ar 1 UNK -0.0199
22 C14 5.7047 0.5069 1.4450 C.ar 1 UNK -0.0580
23 C15 -0.5868 -5.4673 0.5605 C.3 1 UNK -0.0605
24 C16 -3.7259 1.0516 2.0995 C.3 1 UNK 0.0187
25 C17 -4.1855 2.6128 0.2599 C.3 1 UNK 0.0187
26 C18 -4.7316 1.6029 3.0898 C.3 1 UNK -0.0507
27 C19 -5.4801 2.9902 -0.4313 C.3 1 UNK -0.0507
28 H 3.8334 3.1572 -1.5355 H 1 UNK 0.2921
29 H1 -0.2465 -1.4494 0.5886 H 1 UNK 0.2037
30 H2 -1.6579 -0.2101 0.4041 H 1 UNK 0.1496
31 H3 0.6591 0.8270 0.1934 H 1 UNK 0.0359
32 H4 1.8262 -1.4375 -1.4116 H 1 UNK 0.0857
33 H5 0.4024 0.4409 -2.7695 H 1 UNK 0.0287
34 H6 -0.3449 1.6879 -1.7684 H 1 UNK 0.0287
35 H7 -1.8442 -0.1749 -2.4692 H 1 UNK 0.0531
36 H8 -1.6964 -2.2482 -1.1329 H 1 UNK 0.0830
37 H9 -0.3572 -2.0213 -2.2674 H 1 UNK 0.0830
38 H10 2.0916 2.2904 -1.0763 H 1 UNK 0.0319
39 H11 2.6064 0.9255 -2.0896 H 1 UNK 0.0319
40 H12 2.7884 -2.1439 0.6438 H 1 UNK 0.0368
41 H13 1.8256 -0.9358 1.5409 H 1 UNK 0.0368
42 H14 1.1534 -3.3639 0.7062 H 1 UNK 0.0814
43 H15 0.7991 -3.6666 -0.9841 H 1 UNK 0.0814
44 H16 -1.5703 -3.8840 -0.4609 H 1 UNK 0.0314
45 H17 -1.2183 -3.5618 1.2343 H 1 UNK 0.0314
46 H18 4.6671 -1.2245 2.0433 H 1 UNK 0.0620
47 H19 6.4586 2.2994 0.6346 H 1 UNK 0.0654
48 H20 6.5201 0.3342 2.0536 H 1 UNK 0.0619
49 H21 -0.2180 -5.9120 -0.3401 H 1 UNK 0.0232
50 H22 -1.4966 -5.9502 0.8502 H 1 UNK 0.0232
51 H23 0.1400 -5.5802 1.3376 H 1 UNK 0.0232
52 H24 -2.8064 1.5915 2.1887 H 1 UNK 0.0441
53 H25 -3.5563 0.0157 2.3068 H 1 UNK 0.0441
54 H26 -3.3706 2.7285 -0.4238 H 1 UNK 0.0441
55 H27 -4.0376 3.2497 1.1069 H 1 UNK 0.0441
56 H28 -4.9030 2.6390 2.8847 H 1 UNK 0.0243
57 H29 -4.3499 1.4945 4.0835 H 1 UNK 0.0243
58 H30 -5.6520 1.0646 3.0005 H 1 UNK 0.0243
59 H31 -5.6304 2.3546 -1.2788 H 1 UNK 0.0243
60 H32 -5.4282 4.0090 -0.7543 H 1 UNK 0.0243
61 H33 -6.2959 2.8735 0.2511 H 1 UNK 0.0243
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 6 1
4 1 7 1
5 2 19 1
6 5 9 1
7 5 12 1
8 5 17 1
9 6 11 1
10 7 24 1
11 7 25 1
12 8 9 1
13 8 10 1
14 8 13 1
15 9 14 1
16 10 11 1
17 11 12 1
18 13 15 1
19 14 16 1
20 15 16 ar
21 15 19 ar
22 16 20 ar
23 17 18 1
24 18 23 1
25 19 21 ar
26 20 22 ar
27 21 22 ar
28 24 26 1
29 25 27 1
30 2 28 1
31 5 29 1
32 6 30 1
33 8 31 1
34 9 32 1
35 10 33 1
36 10 34 1
37 11 35 1
38 12 36 1
39 12 37 1
40 13 38 1
41 13 39 1
42 14 40 1
43 14 41 1
44 17 42 1
45 17 43 1
46 18 44 1
47 18 45 1
48 20 46 1
49 21 47 1
50 22 48 1
51 23 49 1
52 23 50 1
53 23 51 1
54 24 52 1
55 24 53 1
56 25 54 1
57 25 55 1
58 26 56 1
59 26 57 1
60 26 58 1
61 27 59 1
62 27 60 1
63 27 61 1
@<TRIPOS>MOLECULE
FDBD01680
221 226 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 S 5.2895 3.8268 -1.5990 S.3 1 UNK -0.0907
2 S1 4.5883 4.0656 0.2908 S.3 1 UNK -0.0908
3 O 17.2503 -6.0519 2.2106 O.2 1 UNK -0.2738
4 O1 13.6645 -5.3913 -0.9278 O.2 1 UNK -0.2738
5 O2 11.4011 -8.8861 -0.7177 O.3 1 UNK -0.3897
6 O3 19.9824 -2.4924 1.2135 O.2 1 UNK -0.2738
7 O4 10.1422 -6.6718 1.8148 O.2 1 UNK -0.2737
8 O5 16.9771 1.3467 2.6543 O.2 1 UNK -0.2738
9 O6 6.6146 -5.6328 -1.2783 O.2 1 UNK -0.2738
10 O7 14.4119 3.4763 -0.7877 O.2 1 UNK -0.2737
11 O8 11.5017 4.1534 0.7150 O.2 1 UNK -0.2738
12 O9 3.2549 -7.2157 0.6011 O.3 1 UNK -0.3897
13 O10 9.1705 6.3093 -2.6233 O.2 1 UNK -0.2737
14 O11 2.5234 -4.5024 1.4166 O.2 1 UNK -0.2737
15 O12 17.0882 6.1597 0.1356 O.2 1 UNK -0.2760
16 O13 0.4726 -1.2348 1.5900 O.3 1 UNK -0.3927
17 O14 4.1088 -0.3080 -0.2764 O.2 1 UNK -0.2737
18 O15 7.0300 8.1795 -0.8613 O.2 1 UNK -0.2741
19 O16 1.3573 3.0173 -0.8141 O.co2 1 UNK -0.5479
20 O17 2.9076 1.6827 -1.6805 O.co2 1 UNK -0.5479
21 O18 5.1252 11.1519 0.8386 O.2 1 UNK -0.2696
22 N 15.8599 -5.3454 0.5628 N.am 1 UNK -0.3025
23 N1 17.7894 -3.0311 1.2669 N.am 1 UNK -0.3022
24 N2 12.4525 -6.6490 0.5126 N.am 1 UNK -0.3003
25 N3 17.6579 -0.0912 1.0485 N.am 1 UNK -0.3022
26 N4 19.5042 -7.6474 -1.8888 N.4 1 UNK -0.3604
27 N5 8.8656 -6.1656 0.0114 N.am 1 UNK -0.3021
28 N6 15.5371 2.8948 1.0955 N.am 1 UNK -0.3022
29 N7 13.1925 5.6070 0.3123 N.am 1 UNK -0.3020
30 N8 9.6334 5.5915 -0.5234 N.am 1 UNK -0.3025
31 N9 5.3344 -5.4375 0.5796 N.am 1 UNK -0.3003
32 N10 13.8927 -9.7087 -3.3845 N.4 1 UNK 0.2185
33 N11 3.5360 -2.8095 0.2969 N.am 1 UNK -0.3005
34 N12 6.9333 6.0587 -0.0790 N.am 1 UNK -0.3019
35 N13 8.1079 11.4581 0.3078 N.4 1 UNK 0.2185
36 N14 15.2379 7.3938 -0.2195 N.am 1 UNK -0.3293
37 N15 2.5691 0.6234 1.1061 N.am 1 UNK -0.3049
38 N16 6.3097 9.3425 1.4277 N.am 1 UNK -0.3021
39 N17 3.4915 8.2912 1.2232 N.4 1 UNK 0.2271
40 C 14.7947 -6.2485 0.9651 C.3 1 UNK 0.0994
41 C1 18.0694 -4.3702 0.7858 C.3 1 UNK 0.1034
42 C2 15.2524 -7.7223 0.9575 C.3 1 UNK -0.0258
43 C3 18.2027 -4.3926 -0.7480 C.3 1 UNK 0.0013
44 C4 15.7334 -8.1400 -0.4450 C.3 1 UNK -0.0461
45 C5 17.0172 -5.3323 1.2530 C.2 1 UNK 0.2343
46 C6 18.9882 -5.6355 -1.1454 C.3 1 UNK -0.0201
47 C7 11.2410 -6.4899 -0.2729 C.3 1 UNK 0.1252
48 C8 13.5861 -6.0565 0.0929 C.2 1 UNK 0.2340
49 C9 18.4793 -0.8288 1.9929 C.3 1 UNK 0.1034
50 C10 14.5395 -8.6863 -1.2484 C.3 1 UNK -0.0126
51 C11 18.8240 -2.1891 1.4520 C.2 1 UNK 0.2343
52 C12 20.3630 -5.8045 -1.0153 C.3 1 UNK 0.0029
53 C13 11.0929 -7.6210 -1.3101 C.3 1 UNK 0.0792
54 C14 19.7152 -0.0049 2.4181 C.3 1 UNK -0.0007
55 C15 16.1747 1.7486 0.4686 C.3 1 UNK 0.1034
56 C16 18.4641 -6.8065 -1.6997 C.3 1 UNK 0.0060
57 C17 10.0333 -6.4523 0.6189 C.2 1 UNK 0.2365
58 C18 20.6555 -7.0756 -1.4895 C.3 1 UNK 0.0467
59 C19 7.6445 -6.1132 0.7977 C.3 1 UNK 0.1034
60 C20 15.0001 -9.0590 -2.6689 C.3 1 UNK -0.0354
61 C21 11.0048 6.0640 -0.5973 C.3 1 UNK 0.0994
62 C22 16.9706 0.9811 1.4893 C.2 1 UNK 0.2343
63 C23 11.0531 7.4782 0.0170 C.3 1 UNK -0.0258
64 C24 17.0894 2.1982 -0.6921 C.3 1 UNK -0.0007
65 C25 14.1342 4.8532 1.1214 C.3 1 UNK 0.1076
66 C26 7.3445 -7.4805 1.4468 C.3 1 UNK -0.0007
67 C27 20.6169 0.3100 1.2276 C.3 1 UNK -0.0451
68 C28 21.3497 -4.9495 -0.5238 C.3 1 UNK -0.0523
69 C29 10.1617 8.4509 -0.7776 C.3 1 UNK -0.0461
70 C30 12.0187 -7.3617 -2.5125 C.3 1 UNK -0.0367
71 C31 6.4850 -5.7043 -0.0664 C.2 1 UNK 0.2343
72 C32 14.7038 3.6758 0.3808 C.2 1 UNK 0.2344
73 C33 11.9196 5.1799 0.2030 C.2 1 UNK 0.2340
74 C34 21.9620 -7.5652 -1.4989 C.3 1 UNK -0.0378
75 C35 4.1570 -5.0876 -0.1935 C.3 1 UNK 0.1252
76 C36 9.6881 9.5822 0.1530 C.3 1 UNK -0.0126
77 C37 15.2753 5.7750 1.5976 C.3 1 UNK 0.0506
78 C38 18.1044 3.2671 -0.2846 C.3 1 UNK -0.0451
79 C39 22.6627 -5.4346 -0.5303 C.3 1 UNK -0.0611
80 C40 7.2220 -8.5525 0.3690 C.3 1 UNK -0.0451
81 C41 3.3502 -6.3566 -0.5390 C.3 1 UNK 0.0792
82 C42 22.9619 -6.7175 -1.0090 C.3 1 UNK -0.0598
83 C43 21.8932 -0.2539 1.1550 C.3 1 UNK -0.0585
84 C44 20.1734 1.1599 0.2117 C.3 1 UNK -0.0585
85 C45 8.8079 5.8297 -1.5614 C.2 1 UNK 0.2348
86 C46 7.3563 5.5106 -1.3551 C.3 1 UNK 0.1091
87 C47 8.7721 10.5411 -0.6294 C.3 1 UNK -0.0354
88 C48 3.3283 -4.1087 0.5874 C.2 1 UNK 0.2365
89 C49 18.3730 3.5498 1.0582 C.3 1 UNK -0.0585
90 C50 18.7810 3.9699 -1.2848 C.3 1 UNK -0.0585
91 C51 4.0224 -7.1080 -1.7029 C.3 1 UNK -0.0367
92 C52 15.9455 6.4586 0.4392 C.2 1 UNK 0.2127
93 C53 5.9590 -8.9503 -0.0761 C.3 1 UNK -0.0585
94 C54 8.3712 -9.1329 -0.1739 C.3 1 UNK -0.0585
95 C55 2.7631 -1.7879 0.9836 C.3 1 UNK 0.1226
96 C56 22.7193 0.0241 0.0631 C.3 1 UNK -0.0615
97 C57 21.0013 1.4467 -0.8763 C.3 1 UNK -0.0615
98 C58 7.0867 3.9955 -1.3908 C.3 1 UNK 0.0309
99 C59 22.2741 0.8753 -0.9518 C.3 1 UNK -0.0617
100 C60 19.3387 4.4994 1.4003 C.3 1 UNK -0.0615
101 C61 19.7459 4.9220 -0.9465 C.3 1 UNK -0.0615
102 C62 5.8464 -9.9058 -1.0891 C.3 1 UNK -0.0615
103 C63 8.2588 -10.0859 -1.1891 C.3 1 UNK -0.0615
104 C64 1.2679 -1.9562 0.6456 C.3 1 UNK 0.0711
105 C65 3.2132 -0.4213 0.5456 C.2 1 UNK 0.2361
106 C66 20.0305 5.1818 0.3966 C.3 1 UNK -0.0617
107 C67 6.9962 -10.4685 -1.6496 C.3 1 UNK -0.0617
108 C68 2.8697 1.9816 0.6829 C.3 1 UNK 0.0724
109 C69 6.8245 7.3946 0.0509 C.2 1 UNK 0.2308
110 C70 4.3592 2.3509 0.8496 C.3 1 UNK 0.0276
111 C71 6.4272 7.8939 1.4115 C.3 1 UNK 0.0883
112 C72 2.3429 2.2414 -0.7022 C.2 1 UNK 0.0628
113 C73 5.2466 9.9376 0.8480 C.2 1 UNK 0.2613
114 C74 4.1967 9.0734 0.1974 C.3 1 UNK 0.0503
115 C75 3.1732 9.9035 -0.6020 C.3 1 UNK -0.0130
116 H 10.8134 -9.0409 0.0383 H 1 UNK 0.2099
117 H1 2.8310 -6.7381 1.3313 H 1 UNK 0.2099
118 H2 -0.4663 -1.3443 1.3725 H 1 UNK 0.2095
119 H3 15.7368 -4.7469 -0.2092 H 1 UNK 0.1495
120 H4 16.8661 -2.7447 1.4535 H 1 UNK 0.1495
121 H5 12.4447 -7.1825 1.3400 H 1 UNK 0.1496
122 H6 17.6044 -0.3690 0.1055 H 1 UNK 0.1495
123 H7 19.4304 -8.5535 -2.2666 H 1 UNK 0.1653
124 H8 8.8396 -5.9930 -0.9575 H 1 UNK 0.1495
125 H9 15.7141 3.1002 2.0419 H 1 UNK 0.1495
126 H10 13.4825 6.4246 -0.1531 H 1 UNK 0.1495
127 H11 9.3127 5.1060 0.2707 H 1 UNK 0.1495
128 H12 5.2923 -5.4791 1.5623 H 1 UNK 0.1496
129 H13 14.1956 -9.9567 -4.3264 H 1 UNK 0.1994
130 H14 13.1010 -9.0679 -3.4396 H 1 UNK 0.1994
131 H15 13.6130 -10.5524 -2.8841 H 1 UNK 0.1994
132 H16 4.2072 -2.5537 -0.3764 H 1 UNK 0.1496
133 H17 6.7295 5.4638 0.6785 H 1 UNK 0.1495
134 H18 7.5011 12.0933 -0.2106 H 1 UNK 0.1994
135 H19 8.8117 11.9966 0.8129 H 1 UNK 0.1994
136 H20 7.5500 10.9207 0.9714 H 1 UNK 0.1994
137 H21 15.6388 7.8662 -0.9846 H 1 UNK 0.1449
138 H22 14.3191 7.6059 0.0634 H 1 UNK 0.1449
139 H23 1.8931 0.4655 1.8042 H 1 UNK 0.1494
140 H24 7.0048 9.8887 1.8610 H 1 UNK 0.1494
141 H25 4.1661 7.7405 1.7543 H 1 UNK 0.2002
142 H26 2.8215 7.6670 0.7739 H 1 UNK 0.2002
143 H27 2.9977 8.9235 1.8531 H 1 UNK 0.2002
144 H28 14.5311 -6.0077 1.9738 H 1 UNK 0.0594
145 H29 19.0076 -4.6810 1.1958 H 1 UNK 0.0598
146 H30 14.4322 -8.3456 1.2468 H 1 UNK 0.0288
147 H31 16.0650 -7.8320 1.6449 H 1 UNK 0.0288
148 H32 18.7211 -3.5168 -1.0783 H 1 UNK 0.0337
149 H33 17.2333 -4.4107 -1.2006 H 1 UNK 0.0337
150 H34 16.4817 -8.8995 -0.3551 H 1 UNK 0.0268
151 H35 16.1483 -7.2926 -0.9496 H 1 UNK 0.0268
152 H36 11.3162 -5.5604 -0.7976 H 1 UNK 0.0621
153 H37 17.9150 -0.9949 2.8867 H 1 UNK 0.0598
154 H38 13.7769 -7.9380 -1.3062 H 1 UNK 0.0317
155 H39 14.1515 -9.5562 -0.7610 H 1 UNK 0.0317
156 H40 10.0785 -7.6407 -1.6499 H 1 UNK 0.0614
157 H41 20.2743 -0.5643 3.1388 H 1 UNK 0.0336
158 H42 19.3740 0.9202 2.8336 H 1 UNK 0.0336
159 H43 15.4127 1.1127 0.0687 H 1 UNK 0.0598
160 H44 17.4736 -6.9928 -1.9217 H 1 UNK 0.0810
161 H45 7.7847 -5.3888 1.5726 H 1 UNK 0.0598
162 H46 15.2937 -8.1736 -3.1931 H 1 UNK 0.0813
163 H47 15.8318 -9.7297 -2.6113 H 1 UNK 0.0813
164 H48 11.3216 6.0607 -1.6193 H 1 UNK 0.0594
165 H49 12.0622 7.8337 -0.0000 H 1 UNK 0.0288
166 H50 10.6928 7.4273 1.0232 H 1 UNK 0.0288
167 H51 16.4757 2.5936 -1.4743 H 1 UNK 0.0336
168 H52 17.6439 1.3396 -1.0089 H 1 UNK 0.0336
169 H53 13.5980 4.4733 1.9659 H 1 UNK 0.0599
170 H54 6.4262 -7.4200 1.9927 H 1 UNK 0.0336
171 H55 8.1438 -7.7381 2.1098 H 1 UNK 0.0336
172 H56 21.1228 -4.0059 -0.1727 H 1 UNK 0.0624
173 H57 9.3127 7.9251 -1.1618 H 1 UNK 0.0268
174 H58 10.7197 8.8656 -1.5910 H 1 UNK 0.0268
175 H59 13.0359 -7.3404 -2.1813 H 1 UNK 0.0255
176 H60 11.7691 -6.4217 -2.9586 H 1 UNK 0.0255
177 H61 11.8945 -8.1427 -3.2332 H 1 UNK 0.0255
178 H62 22.1812 -8.5101 -1.8513 H 1 UNK 0.0638
179 H63 4.4501 -4.6298 -1.1152 H 1 UNK 0.0621
180 H64 10.5367 10.1203 0.5207 H 1 UNK 0.0317
181 H65 9.1468 9.1640 0.9758 H 1 UNK 0.0317
182 H66 16.0001 5.1891 2.1232 H 1 UNK 0.0381
183 H67 14.8586 6.5251 2.2369 H 1 UNK 0.0381
184 H68 23.4251 -4.8362 -0.1758 H 1 UNK 0.0618
185 H69 2.3638 -6.0628 -0.8317 H 1 UNK 0.0614
186 H70 23.9408 -7.0441 -1.0000 H 1 UNK 0.0618
187 H71 22.2258 -0.8760 1.9082 H 1 UNK 0.0620
188 H72 19.2311 1.5773 0.2651 H 1 UNK 0.0620
189 H73 6.7982 5.9497 -2.1555 H 1 UNK 0.0603
190 H74 9.3573 11.1048 -1.3256 H 1 UNK 0.0813
191 H75 8.0338 9.9762 -1.1592 H 1 UNK 0.0813
192 H76 17.8550 3.0542 1.8006 H 1 UNK 0.0620
193 H77 18.5672 3.7850 -2.2773 H 1 UNK 0.0620
194 H78 5.0093 -7.4036 -1.4139 H 1 UNK 0.0255
195 H79 4.0781 -6.4660 -2.5571 H 1 UNK 0.0255
196 H80 3.4469 -7.9765 -1.9464 H 1 UNK 0.0255
197 H81 5.1103 -8.5389 0.3428 H 1 UNK 0.0620
198 H82 9.3026 -8.8577 0.1749 H 1 UNK 0.0620
199 H83 2.9117 -1.8916 2.0381 H 1 UNK 0.0618
200 H84 23.6587 -0.3994 0.0060 H 1 UNK 0.0618
201 H85 20.6735 2.0794 -1.6228 H 1 UNK 0.0618
202 H86 7.6024 3.5432 -2.2120 H 1 UNK 0.0407
203 H87 7.4305 3.5101 -0.5014 H 1 UNK 0.0407
204 H88 22.8855 1.0819 -1.7571 H 1 UNK 0.0618
205 H89 19.5408 4.6965 2.3929 H 1 UNK 0.0618
206 H90 20.2485 5.4335 -1.6887 H 1 UNK 0.0618
207 H91 4.9142 -10.1960 -1.4234 H 1 UNK 0.0618
208 H92 9.1074 -10.5069 -1.5986 H 1 UNK 0.0618
209 H93 1.0815 -1.5780 -0.3378 H 1 UNK 0.0580
210 H94 1.0112 -2.9941 0.6880 H 1 UNK 0.0580
211 H95 20.7510 5.8770 0.6469 H 1 UNK 0.0618
212 H96 6.9128 -11.1673 -2.4044 H 1 UNK 0.0618
213 H97 2.3520 2.6441 1.3447 H 1 UNK 0.0568
214 H98 4.6403 2.2651 1.8785 H 1 UNK 0.0406
215 H99 4.9699 1.6899 0.2708 H 1 UNK 0.0406
216 H100 5.4843 7.4645 1.6789 H 1 UNK 0.0558
217 H101 7.1847 7.6082 2.1111 H 1 UNK 0.0558
218 H102 4.6986 8.4227 -0.4879 H 1 UNK 0.0946
219 H103 2.6551 10.5650 0.0605 H 1 UNK 0.0289
220 H104 2.4709 9.2472 -1.0720 H 1 UNK 0.0289
221 H105 3.6831 10.4746 -1.3495 H 1 UNK 0.0289
@<TRIPOS>BOND
1 1 2 1
2 98 1 1
3 2 110 1
4 45 3 2
5 48 4 2
6 53 5 1
7 51 6 2
8 57 7 2
9 62 8 2
10 71 9 2
11 72 10 2
12 73 11 2
13 81 12 1
14 85 13 2
15 88 14 2
16 92 15 2
17 104 16 1
18 105 17 2
19 109 18 2
20 112 19 ar
21 112 20 ar
22 113 21 2
23 22 40 1
24 45 22 am
25 23 41 1
26 51 23 am
27 47 24 1
28 24 48 am
29 25 49 1
30 62 25 am
31 56 26 1
32 26 58 1
33 27 57 am
34 59 27 1
35 28 55 1
36 72 28 am
37 29 65 1
38 73 29 am
39 30 61 1
40 85 30 am
41 31 71 am
42 75 31 1
43 60 32 1
44 33 88 am
45 95 33 1
46 34 86 1
47 109 34 am
48 87 35 1
49 92 36 am
50 37 105 am
51 108 37 1
52 38 111 1
53 113 38 am
54 114 39 1
55 40 42 1
56 40 48 1
57 41 43 1
58 41 45 1
59 42 44 1
60 43 46 1
61 44 50 1
62 46 52 1
63 46 56 1
64 47 53 1
65 57 47 1
66 49 51 1
67 49 54 1
68 50 60 1
69 52 58 1
70 52 68 1
71 53 70 1
72 54 67 1
73 55 62 1
74 55 64 1
75 58 74 1
76 59 66 1
77 71 59 1
78 61 63 1
79 61 73 1
80 63 69 1
81 64 78 1
82 65 72 1
83 65 77 1
84 66 80 1
85 67 83 1
86 67 84 1
87 68 79 1
88 69 76 1
89 74 82 1
90 75 81 1
91 88 75 1
92 76 87 1
93 77 92 1
94 78 89 1
95 78 90 1
96 79 82 1
97 80 93 1
98 80 94 1
99 81 91 1
100 83 96 1
101 84 97 1
102 86 85 1
103 86 98 1
104 89 100 1
105 90 101 1
106 93 102 1
107 94 103 1
108 95 104 1
109 105 95 1
110 96 99 1
111 97 99 1
112 100 106 1
113 101 106 1
114 102 107 1
115 103 107 1
116 110 108 1
117 108 112 1
118 111 109 1
119 113 114 1
120 114 115 1
121 5 116 1
122 12 117 1
123 16 118 1
124 22 119 1
125 23 120 1
126 24 121 1
127 25 122 1
128 26 123 1
129 27 124 1
130 28 125 1
131 29 126 1
132 30 127 1
133 31 128 1
134 32 129 1
135 32 130 1
136 32 131 1
137 33 132 1
138 34 133 1
139 35 134 1
140 35 135 1
141 35 136 1
142 36 137 1
143 36 138 1
144 37 139 1
145 38 140 1
146 39 141 1
147 39 142 1
148 39 143 1
149 40 144 1
150 41 145 1
151 42 146 1
152 42 147 1
153 43 148 1
154 43 149 1
155 44 150 1
156 44 151 1
157 47 152 1
158 49 153 1
159 50 154 1
160 50 155 1
161 53 156 1
162 54 157 1
163 54 158 1
164 55 159 1
165 56 160 1
166 59 161 1
167 60 162 1
168 60 163 1
169 61 164 1
170 63 165 1
171 63 166 1
172 64 167 1
173 64 168 1
174 65 169 1
175 66 170 1
176 66 171 1
177 68 172 1
178 69 173 1
179 69 174 1
180 70 175 1
181 70 176 1
182 70 177 1
183 74 178 1
184 75 179 1
185 76 180 1
186 76 181 1
187 77 182 1
188 77 183 1
189 79 184 1
190 81 185 1
191 82 186 1
192 83 187 1
193 84 188 1
194 86 189 1
195 87 190 1
196 87 191 1
197 89 192 1
198 90 193 1
199 91 194 1
200 91 195 1
201 91 196 1
202 93 197 1
203 94 198 1
204 95 199 1
205 96 200 1
206 97 201 1
207 98 202 1
208 98 203 1
209 99 204 1
210 100 205 1
211 101 206 1
212 102 207 1
213 103 208 1
214 104 209 1
215 104 210 1
216 106 211 1
217 107 212 1
218 108 213 1
219 110 214 1
220 110 215 1
221 111 216 1
222 111 217 1
223 114 218 1
224 115 219 1
225 115 220 1
226 115 221 1
@<TRIPOS>MOLECULE
FDBD01681
68 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 5.7363 -2.5085 -1.5747 Cl 1 UNK -0.1188
2 F 3.8120 -2.0304 0.6191 F 1 UNK -0.2437
3 O -3.9567 1.7609 1.9708 O.3 1 UNK -0.3894
4 O1 1.4634 2.8223 1.0720 O.3 1 UNK -0.3793
5 O2 -0.7160 -3.1269 0.7306 O.2 1 UNK -0.2960
6 O3 -2.7378 -4.2513 -0.5021 O.co2 1 UNK -0.5489
7 O4 -4.7260 -3.2465 0.0153 O.co2 1 UNK -0.5489
8 N -2.6013 0.4027 -0.0573 N.4 1 UNK 0.2427
9 C -3.2893 1.6594 -0.3425 C.3 1 UNK 0.0054
10 C1 -3.7428 1.7104 -1.8203 C.3 1 UNK -0.0014
11 C2 -1.2506 0.4441 0.3611 C.3 1 UNK -0.0084
12 C3 -4.4534 1.8259 0.6376 C.3 1 UNK 0.0871
13 C4 -0.5696 -0.7631 0.6415 C.3 1 UNK 0.0615
14 C5 -4.4140 3.0480 -2.1526 C.3 1 UNK -0.0575
15 C6 -2.6193 1.4293 -2.8232 C.3 1 UNK -0.0575
16 C7 -3.2351 -0.8202 -0.1851 C.3 1 UNK -0.0163
17 C8 -0.5278 1.6403 0.5186 C.3 1 UNK 0.0175
18 C9 -2.6909 -2.0189 0.0521 C.3 1 UNK 0.0970
19 C10 1.4538 0.4335 1.2041 C.3 1 UNK -0.0134
20 C11 -1.2760 -2.0635 0.4950 C.2 1 UNK 0.1553
21 C12 0.7685 -0.7685 1.0586 C.3 1 UNK -0.0331
22 C13 0.8074 1.6349 0.9349 C.3 1 UNK 0.0663
23 C14 2.8787 0.4150 1.6484 C.3 1 UNK -0.0423
24 C15 3.8752 0.3329 0.5102 C.3 1 UNK -0.0081
25 C16 -3.5173 -3.2112 -0.1371 C.2 1 UNK 0.0571
26 C17 4.2869 -0.9079 0.0585 C.3 1 UNK 0.1199
27 C18 4.3497 1.5049 -0.0510 C.3 1 UNK -0.0475
28 C19 0.7267 4.0064 0.7757 C.3 1 UNK 0.0368
29 C20 5.2044 -0.9792 -0.9899 C.3 1 UNK 0.0652
30 C21 5.2669 1.4336 -1.0993 C.3 1 UNK -0.0513
31 C22 5.6942 0.1916 -1.5688 C.3 1 UNK -0.0340
32 H -4.6916 1.8660 2.5951 H 1 UNK 0.2097
33 H1 -3.5539 0.1988 -0.3597 H 1 UNK 0.2040
34 H2 -2.6210 2.4836 -0.2049 H 1 UNK 0.0877
35 H3 -4.4542 0.9176 -1.9219 H 1 UNK 0.0351
36 H4 -2.0564 1.0868 0.0738 H 1 UNK 0.0859
37 H5 -4.9237 2.7734 0.4768 H 1 UNK 0.0614
38 H6 -5.1684 1.0452 0.4821 H 1 UNK 0.0614
39 H7 -0.4873 0.3032 0.6074 H 1 UNK 0.0433
40 H8 -3.7014 3.8397 -2.0506 H 1 UNK 0.0234
41 H9 -5.2302 3.2140 -1.4810 H 1 UNK 0.0234
42 H10 -4.7788 3.0239 -3.1582 H 1 UNK 0.0234
43 H11 -1.8808 2.2007 -2.7569 H 1 UNK 0.0234
44 H12 -3.0230 1.4062 -3.8138 H 1 UNK 0.0234
45 H13 -2.1694 0.4846 -2.5993 H 1 UNK 0.0234
46 H14 -3.5657 -0.8592 -1.2020 H 1 UNK 0.0825
47 H15 -3.9110 -0.7612 0.6423 H 1 UNK 0.0825
48 H16 -1.0654 2.2265 1.2343 H 1 UNK 0.0345
49 H17 -0.4553 2.0007 -0.4863 H 1 UNK 0.0345
50 H18 -2.3426 -3.0183 0.2097 H 1 UNK 0.0491
51 H19 1.6917 1.4758 1.2478 H 1 UNK 0.0326
52 H20 1.3129 -1.3507 0.3447 H 1 UNK 0.0277
53 H21 0.7143 -1.1449 2.0587 H 1 UNK 0.0277
54 H22 1.4592 0.8282 1.1981 H 1 UNK 0.0600
55 H23 3.0225 -0.4337 2.2840 H 1 UNK 0.0272
56 H24 3.0589 1.3412 2.1530 H 1 UNK 0.0272
57 H25 4.5802 0.1545 -0.2747 H 1 UNK 0.0329
58 H26 3.7936 -1.6615 0.6360 H 1 UNK 0.0668
59 H27 4.8156 2.0619 0.7349 H 1 UNK 0.0269
60 H28 3.4824 1.9418 -0.5003 H 1 UNK 0.0269
61 H29 1.3525 4.8618 0.9222 H 1 UNK 0.0524
62 H30 -0.1220 4.0701 1.4242 H 1 UNK 0.0524
63 H31 0.3967 3.9759 -0.2417 H 1 UNK 0.0524
64 H32 4.6338 -1.4806 -0.2363 H 1 UNK 0.0494
65 H33 6.1417 1.9611 -0.7808 H 1 UNK 0.0266
66 H34 4.7243 1.8367 -1.9287 H 1 UNK 0.0266
67 H35 5.4426 0.1510 -2.6080 H 1 UNK 0.0280
68 H36 6.7331 0.1763 -1.3132 H 1 UNK 0.0280
@<TRIPOS>BOND
1 1 29 1
2 2 26 1
3 3 12 1
4 4 22 1
5 4 28 1
6 5 20 2
7 6 25 ar
8 7 25 ar
9 8 9 1
10 8 11 1
11 8 16 1
12 9 10 1
13 9 12 1
14 10 14 1
15 10 15 1
16 11 13 1
17 11 17 1
18 13 20 1
19 13 21 1
20 16 18 1
21 17 22 1
22 18 20 1
23 18 25 1
24 19 21 1
25 19 22 1
26 19 23 1
27 23 24 1
28 24 26 1
29 24 27 1
30 26 29 1
31 27 30 1
32 29 31 1
33 30 31 1
34 3 32 1
35 8 33 1
36 9 34 1
37 10 35 1
38 11 36 1
39 12 37 1
40 12 38 1
41 13 39 1
42 14 40 1
43 14 41 1
44 14 42 1
45 15 43 1
46 15 44 1
47 15 45 1
48 16 46 1
49 16 47 1
50 17 48 1
51 17 49 1
52 18 50 1
53 19 51 1
54 21 52 1
55 21 53 1
56 22 54 1
57 23 55 1
58 23 56 1
59 24 57 1
60 26 58 1
61 27 59 1
62 27 60 1
63 28 61 1
64 28 62 1
65 28 63 1
66 29 64 1
67 30 65 1
68 30 66 1
69 31 67 1
70 31 68 1
@<TRIPOS>MOLECULE
FDBD01682
104 109 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 1.1535 -10.9214 -0.3051 C.3 1 UNK -0.0603
2 H 1.2259 -10.8768 -1.3717 H 1 UNK 0.0233
3 H1 2.0315 -10.4919 0.1303 H 1 UNK 0.0233
4 H2 1.0649 -11.9419 0.0040 H 1 UNK 0.0233
5 C1 -0.0873 -10.1347 0.1588 C.3 1 UNK -0.0155
6 H3 -0.9393 -10.5510 -0.3369 H 1 UNK 0.0321
7 C2 -0.0372 -8.6408 -0.2509 C.3 1 UNK 0.1357
8 H4 0.0424 -8.5804 -1.3162 H 1 UNK 0.0646
9 C3 1.1483 -7.9796 0.4171 C.2 1 UNK 0.2413
10 O 0.9529 -7.4021 1.4752 O.2 1 UNK -0.2732
11 N 2.3834 -8.0353 -0.1398 N.am 1 UNK -0.2853
12 C4 3.5227 -7.4455 0.5374 C.3 1 UNK 0.1309
13 H5 3.5453 -7.6733 1.5826 H 1 UNK 0.0628
14 C5 3.5141 -5.9223 0.4445 C.ar 1 UNK 0.3201
15 N1 2.4243 -5.1403 0.3699 N.ar 1 UNK -0.0383
16 C6 2.8407 -3.8616 0.3148 C.ar 1 UNK 0.2217
17 C7 1.9713 -2.6650 0.2448 C.ar 1 UNK 0.0294
18 C8 2.5388 -1.3879 0.2327 C.ar 1 UNK -0.0498
19 H6 3.5651 -1.2808 0.2472 H 1 UNK 0.0625
20 C9 1.7208 -0.2559 0.2011 C.ar 1 UNK -0.0533
21 H7 2.1450 0.6849 0.1949 H 1 UNK 0.0624
22 C10 0.3298 -0.3927 0.1778 C.ar 1 UNK -0.0178
23 C11 -0.5415 0.8076 0.1774 C.ar 1 UNK -0.0178
24 C12 -1.9295 0.6622 0.1025 C.ar 1 UNK -0.0533
25 H8 -2.3441 -0.2796 0.0241 H 1 UNK 0.0624
26 C13 -2.7577 1.7863 0.1333 C.ar 1 UNK -0.0498
27 H9 -3.7818 1.6722 0.0762 H 1 UNK 0.0625
28 C14 -2.2046 3.0649 0.2412 C.ar 1 UNK 0.0294
29 C15 -3.0981 4.2440 0.3069 C.ar 1 UNK 0.2217
30 N2 -2.7196 5.5298 0.4336 N.ar 1 UNK -0.0383
31 C16 -3.8334 6.2810 0.4693 C.ar 1 UNK 0.3201
32 N3 -4.9015 5.4726 0.3554 N.ar 1 UNK -0.2420
33 H10 -5.8398 5.7704 0.3502 H 1 UNK 0.3106
34 C17 -3.8937 7.7994 0.6095 C.3 1 UNK 0.1309
35 H11 -3.8519 7.9971 1.6602 H 1 UNK 0.0628
36 N4 -2.8336 8.4530 -0.1340 N.am 1 UNK -0.2853
37 C18 -1.5807 8.5321 0.3778 C.2 1 UNK 0.2413
38 O1 -1.2968 8.0156 1.4474 O.2 1 UNK -0.2732
39 C19 -0.4860 9.2737 -0.3575 C.3 1 UNK 0.1357
40 H12 -0.5796 9.1272 -1.4133 H 1 UNK 0.0646
41 N5 0.7891 8.7689 0.1236 N.2 1 UNK -0.2035
42 C20 1.7965 9.2547 -0.4956 C.2 1 UNK 0.3839
43 O2 3.0585 8.8493 -0.0972 O.2 1 UNK -0.4532
44 C21 3.3838 7.4769 -0.0037 C.3 1 UNK 0.0834
45 H13 2.7347 7.0038 0.7032 H 1 UNK 0.0661
46 H14 3.2642 7.0159 -0.9619 H 1 UNK 0.0661
47 H15 4.3988 7.3721 0.3183 H 1 UNK 0.0661
48 O3 1.7223 10.0789 -1.4379 O.2 1 UNK -0.4658
49 H16 0.8850 10.3765 -1.7351 H 1 UNK 0.2969
50 C22 -0.5850 10.7900 -0.0516 C.3 1 UNK -0.0155
51 H17 0.2248 11.2496 -0.5787 H 1 UNK 0.0321
52 C23 -0.4389 11.0595 1.4587 C.3 1 UNK -0.0603
53 H18 -1.2171 10.5511 1.9886 H 1 UNK 0.0233
54 H19 0.5127 10.7033 1.7942 H 1 UNK 0.0233
55 H20 -0.5108 12.1112 1.6419 H 1 UNK 0.0233
56 C24 -1.8903 11.4255 -0.5668 C.3 1 UNK -0.0603
57 H21 -1.9515 11.3040 -1.6281 H 1 UNK 0.0233
58 H22 -2.7274 10.9459 -0.1040 H 1 UNK 0.0233
59 H23 -1.8987 12.4680 -0.3261 H 1 UNK 0.0233
60 C25 -3.1576 9.0148 -1.4292 C.3 1 UNK 0.0157
61 H24 -2.6292 8.5549 -2.2380 H 1 UNK 0.0465
62 H25 -2.8963 10.0513 -1.4775 H 1 UNK 0.0465
63 C26 -4.6847 8.8213 -1.5038 C.3 1 UNK -0.0349
64 H26 -4.9429 8.1157 -2.2657 H 1 UNK 0.0281
65 H27 -5.1614 9.7497 -1.7401 H 1 UNK 0.0281
66 C27 -5.1468 8.3264 -0.1161 C.3 1 UNK -0.0214
67 H28 -5.6077 9.1165 0.4390 H 1 UNK 0.0289
68 H29 -5.8661 7.5419 -0.2257 H 1 UNK 0.0289
69 C28 -4.4933 4.1935 0.2495 C.ar 1 UNK 0.1410
70 H30 -5.0853 3.3543 0.1476 H 1 UNK 0.1126
71 C29 -0.8162 3.2166 0.2884 C.ar 1 UNK -0.0498
72 H31 -0.4016 4.1597 0.3484 H 1 UNK 0.0625
73 C30 0.0106 2.0901 0.2543 C.ar 1 UNK -0.0533
74 H32 1.0356 2.2057 0.2861 H 1 UNK 0.0624
75 C31 -0.2334 -1.6722 0.1579 C.ar 1 UNK -0.0533
76 H33 -1.2589 -1.7799 0.1167 H 1 UNK 0.0624
77 C32 0.5824 -2.8062 0.1934 C.ar 1 UNK -0.0498
78 H34 0.1592 -3.7473 0.1817 H 1 UNK 0.0625
79 C33 4.2377 -3.8465 0.3390 C.ar 1 UNK 0.1410
80 H35 4.8553 -3.0205 0.3023 H 1 UNK 0.1126
81 N6 4.6070 -5.1397 0.4205 N.ar 1 UNK -0.2420
82 H36 5.5363 -5.4626 0.4570 H 1 UNK 0.3106
83 C34 4.7064 -8.0024 -0.2770 C.3 1 UNK -0.0214
84 H37 5.2083 -8.7785 0.2622 H 1 UNK 0.0289
85 H38 5.4157 -7.2254 -0.4721 H 1 UNK 0.0289
86 C35 4.1303 -8.5395 -1.6050 C.3 1 UNK -0.0349
87 H39 4.3542 -7.8743 -2.4126 H 1 UNK 0.0281
88 H40 4.5606 -9.4924 -1.8324 H 1 UNK 0.0281
89 C36 2.6072 -8.6792 -1.4180 C.3 1 UNK 0.0157
90 H41 2.0399 -8.2478 -2.2161 H 1 UNK 0.0465
91 H42 2.3148 -9.7080 -1.3883 H 1 UNK 0.0465
92 N7 -1.2395 -7.9587 0.1986 N.2 1 UNK -0.2035
93 C37 -2.3079 -8.3955 -0.3503 C.2 1 UNK 0.3839
94 O4 -3.5161 -7.8060 0.0254 O.2 1 UNK -0.4532
95 C38 -4.4134 -7.1472 -0.8566 C.3 1 UNK 0.0834
96 H43 -3.9156 -6.3216 -1.3207 H 1 UNK 0.0661
97 H44 -4.7427 -7.8335 -1.6085 H 1 UNK 0.0661
98 H45 -5.2579 -6.7901 -0.3051 H 1 UNK 0.0661
99 O5 -2.3469 -9.3164 -1.2006 O.2 1 UNK -0.4658
100 H46 -1.5545 -9.7341 -1.4755 H 1 UNK 0.2969
101 C39 -0.2557 -10.2847 1.6834 C.3 1 UNK -0.0603
102 H47 0.5700 -9.8203 2.1808 H 1 UNK 0.0233
103 H48 -1.1668 -9.8145 1.9896 H 1 UNK 0.0233
104 H49 -0.2872 -11.3234 1.9383 H 1 UNK 0.0233
@<TRIPOS>BOND
1 83 86 1
2 66 63 1
3 75 77 ar
4 20 18 ar
5 71 73 ar
6 26 24 ar
7 89 86 1
8 60 63 1
9 5 1 1
10 5 101 1
11 50 56 1
12 50 52 1
13 22 75 ar
14 22 20 ar
15 73 23 ar
16 24 23 ar
17 23 22 1
18 77 17 ar
19 18 17 ar
20 28 71 ar
21 28 26 ar
22 16 79 ar
23 17 16 1
24 29 69 ar
25 29 28 1
26 12 83 1
27 14 12 1
28 34 66 1
29 34 31 1
30 7 5 1
31 7 92 1
32 39 50 1
33 41 39 1
34 9 7 1
35 39 37 1
36 93 99 1
37 42 48 1
38 79 81 ar
39 14 81 ar
40 32 69 ar
41 31 32 ar
42 16 15 ar
43 15 14 ar
44 30 29 ar
45 31 30 ar
46 92 93 2
47 42 41 2
48 11 89 1
49 12 11 1
50 11 9 am
51 36 60 1
52 36 34 1
53 37 36 am
54 9 10 2
55 37 38 2
56 94 95 1
57 93 94 1
58 43 44 1
59 43 42 1
60 1 4 1
61 1 3 1
62 1 2 1
63 101 104 1
64 101 103 1
65 101 102 1
66 56 59 1
67 56 58 1
68 56 57 1
69 52 55 1
70 52 54 1
71 52 53 1
72 95 98 1
73 95 97 1
74 95 96 1
75 44 47 1
76 44 46 1
77 44 45 1
78 86 88 1
79 86 87 1
80 63 65 1
81 63 64 1
82 83 85 1
83 83 84 1
84 66 68 1
85 66 67 1
86 75 76 1
87 20 21 1
88 73 74 1
89 24 25 1
90 77 78 1
91 18 19 1
92 71 72 1
93 26 27 1
94 89 91 1
95 89 90 1
96 60 62 1
97 60 61 1
98 79 80 1
99 69 70 1
100 5 6 1
101 50 51 1
102 12 13 1
103 34 35 1
104 7 8 1
105 39 40 1
106 81 82 1
107 32 33 1
108 99 100 1
109 48 49 1
@<TRIPOS>MOLECULE
FDBD01684
12 11 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 25.2272 -18.2808 -0.2486 S.3 1 UNK 0.1108
2 O 24.9572 -19.3256 -1.2253 O.3 1 UNK -0.0476
3 O1 24.8386 -16.9980 -0.8012 O.2 1 UNK -0.1450
4 C 27.0010 -18.2497 0.1487 C.3 1 UNK 0.1041
5 H 27.5728 -18.0864 -0.7408 H 1 UNK 0.0534
6 H1 27.2022 -17.4576 0.8393 H 1 UNK 0.0534
7 C1 27.3846 -19.6005 0.7816 C.3 1 UNK 0.0126
8 H2 28.2558 -19.4890 1.3927 H 1 UNK 0.0390
9 H3 26.5817 -19.9551 1.3935 H 1 UNK 0.0390
10 S1 27.7049 -20.7834 -0.5602 S.3 1 UNK -0.1766
11 H4 26.5887 -20.9131 -1.3263 H 1 UNK 0.1017
12 O2 24.4636 -18.5342 0.9576 O.2 1 UNK -0.1450
@<TRIPOS>BOND
1 1 12 2
2 1 4 1
3 1 3 2
4 1 2 1
5 4 7 1
6 7 10 1
7 4 6 1
8 4 5 1
9 7 9 1
10 7 8 1
11 10 11 1
@<TRIPOS>MOLECULE
FDBD01686
130 129 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -5.0080 -9.8528 1.0182 C.3 1 UNK -0.0064
2 C1 -4.1924 -9.2037 -0.1192 C.3 1 UNK 0.0947
3 O -4.3965 -7.7874 -0.1301 O.3 1 UNK -0.3221
4 P -5.8216 -7.1340 -0.4522 P.3 1 UNK 0.2128
5 O1 -5.6815 -5.5413 -0.4556 O.3 1 UNK -0.3236
6 C2 -5.2556 -4.8627 0.7288 C.3 1 UNK 0.0951
7 C3 -5.2610 -3.3408 0.4832 C.3 1 UNK 0.1604
8 C4 -4.0880 -2.9692 -0.4452 C.3 1 UNK 0.1315
9 O2 -3.6330 -1.6360 -0.1676 O.3 1 UNK -0.4608
10 C5 -4.3977 -0.6961 -0.7366 C.2 1 UNK 0.3072
11 C6 -3.9871 0.7169 -0.4408 C.3 1 UNK 0.0449
12 C7 -2.6590 1.0395 -1.1507 C.3 1 UNK -0.0430
13 C8 -1.4775 0.5809 -0.2761 C.3 1 UNK -0.0526
14 C9 -0.1558 0.8635 -1.0138 C.3 1 UNK -0.0530
15 C10 1.0264 0.4481 -0.1193 C.3 1 UNK -0.0531
16 C11 2.3495 0.7477 -0.8473 C.3 1 UNK -0.0531
17 C12 3.5293 0.3960 0.0771 C.3 1 UNK -0.0531
18 C13 4.8550 0.7142 -0.6382 C.3 1 UNK -0.0531
19 C14 6.0290 0.4204 0.3134 C.3 1 UNK -0.0531
20 C15 7.3571 0.7550 -0.3900 C.3 1 UNK -0.0531
21 C16 8.5233 0.5106 0.5848 C.3 1 UNK -0.0531
22 C17 9.8546 0.8414 -0.1140 C.3 1 UNK -0.0531
23 C18 11.0156 0.6348 0.8760 C.3 1 UNK -0.0533
24 C19 12.3488 0.9493 0.1728 C.3 1 UNK -0.0559
25 C20 13.5105 0.7576 1.1651 C.3 1 UNK -0.0653
26 N -5.8776 -10.9351 0.5265 N.4 1 UNK 0.2385
27 O3 -6.2886 -7.5908 -1.7917 O.2 1 UNK -0.5172
28 O4 -6.4957 -2.9368 -0.1260 O.3 1 UNK -0.4555
29 C21 -7.5339 -2.9938 0.7154 C.2 1 UNK 0.3075
30 C22 -8.8485 -2.5704 0.1242 C.3 1 UNK 0.0450
31 C23 -8.7041 -1.2311 -0.6267 C.3 1 UNK -0.0430
32 C24 -8.0689 -0.1655 0.2867 C.3 1 UNK -0.0526
33 C25 -7.5676 1.0059 -0.5762 C.3 1 UNK -0.0530
34 C26 -6.7704 1.9835 0.3052 C.3 1 UNK -0.0531
35 C27 -6.1787 3.0945 -0.5806 C.3 1 UNK -0.0531
36 C28 -5.3979 4.0871 0.2991 C.3 1 UNK -0.0531
37 C29 -4.9667 5.2913 -0.5571 C.3 1 UNK -0.0531
38 C30 -4.4273 6.4044 0.3593 C.3 1 UNK -0.0531
39 C31 -4.2083 7.6822 -0.4707 C.3 1 UNK -0.0531
40 C32 -3.8116 8.8392 0.4640 C.3 1 UNK -0.0531
41 C33 -3.6853 10.1350 -0.3575 C.3 1 UNK -0.0531
42 C34 -3.3017 11.2986 0.5747 C.3 1 UNK -0.0533
43 C35 -3.1807 12.5938 -0.2490 C.3 1 UNK -0.0559
44 C36 -2.7749 13.7550 0.6772 C.3 1 UNK -0.0653
45 O5 -7.4538 -3.3451 1.8826 O.2 1 UNK -0.2508
46 O6 -5.3624 -0.9298 -1.4484 O.2 1 UNK -0.2509
47 C37 -6.6311 -11.4814 1.6641 C.3 1 UNK -0.0417
48 C38 -5.0724 -12.0131 -0.0678 C.3 1 UNK -0.0417
49 C39 -6.8336 -10.4289 -0.4704 C.3 1 UNK -0.0417
50 O7 -6.8850 -7.5672 0.6622 O.3 1 UNK -0.4373
51 H -5.6168 -9.1026 1.4781 H 1 UNK 0.0838
52 H1 -4.3188 -10.2757 1.7189 H 1 UNK 0.0838
53 H2 -4.5063 -9.6129 -1.0567 H 1 UNK 0.0618
54 H3 -3.1534 -9.4047 0.0387 H 1 UNK 0.0618
55 H4 -4.2657 -5.1787 0.9838 H 1 UNK 0.0602
56 H5 -5.9238 -5.0955 1.5314 H 1 UNK 0.0602
57 H6 -5.1571 -2.8381 1.4220 H 1 UNK 0.0792
58 H7 -4.4124 -3.0262 -1.4632 H 1 UNK 0.0736
59 H8 -3.2823 -3.6530 -0.2772 H 1 UNK 0.0736
60 H9 -3.8623 0.8359 0.6152 H 1 UNK 0.0377
61 H10 -4.7452 1.3841 -0.7943 H 1 UNK 0.0377
62 H11 -2.5910 2.0946 -1.3154 H 1 UNK 0.0270
63 H12 -2.6252 0.5262 -2.0889 H 1 UNK 0.0270
64 H13 -1.5618 -0.4683 -0.0837 H 1 UNK 0.0265
65 H14 -1.4907 1.1146 0.6512 H 1 UNK 0.0265
66 H15 -0.0865 1.9081 -1.2351 H 1 UNK 0.0265
67 H16 -0.1283 0.3046 -1.9258 H 1 UNK 0.0265
68 H17 0.9640 -0.5992 0.0910 H 1 UNK 0.0265
69 H18 0.9909 0.9983 0.7977 H 1 UNK 0.0265
70 H19 2.3910 1.7865 -1.1004 H 1 UNK 0.0265
71 H20 2.4075 0.1625 -1.7412 H 1 UNK 0.0265
72 H21 3.4953 -0.6460 0.3180 H 1 UNK 0.0265
73 H22 3.4620 0.9725 0.9760 H 1 UNK 0.0265
74 H23 4.8714 1.7468 -0.9181 H 1 UNK 0.0265
75 H24 4.9439 0.1079 -1.5154 H 1 UNK 0.0265
76 H25 6.0192 -0.6151 0.5826 H 1 UNK 0.0265
77 H26 5.9318 1.0194 1.1947 H 1 UNK 0.0265
78 H27 7.3529 1.7813 -0.6925 H 1 UNK 0.0265
79 H28 7.4735 0.1322 -1.2523 H 1 UNK 0.0265
80 H29 8.5252 -0.5154 0.8884 H 1 UNK 0.0265
81 H30 8.4066 1.1369 1.4445 H 1 UNK 0.0265
82 H31 9.8422 1.8596 -0.4425 H 1 UNK 0.0265
83 H32 9.9853 0.1973 -0.9583 H 1 UNK 0.0265
84 H33 11.0207 -0.3806 1.2134 H 1 UNK 0.0265
85 H34 10.8909 1.2876 1.7146 H 1 UNK 0.0265
86 H35 12.3391 1.9616 -0.1737 H 1 UNK 0.0263
87 H36 12.4777 0.2887 -0.6590 H 1 UNK 0.0263
88 H37 13.3817 1.4182 1.9970 H 1 UNK 0.0230
89 H38 14.4369 0.9761 0.6762 H 1 UNK 0.0230
90 H39 13.5202 -0.2547 1.5117 H 1 UNK 0.0230
91 H40 -9.5662 -2.4568 0.9096 H 1 UNK 0.0377
92 H41 -9.1706 -3.3195 -0.5686 H 1 UNK 0.0377
93 H42 -9.6714 -0.8962 -0.9384 H 1 UNK 0.0270
94 H43 -8.0724 -1.3781 -1.4777 H 1 UNK 0.0270
95 H44 -7.2466 -0.5951 0.8197 H 1 UNK 0.0265
96 H45 -8.7968 0.1888 0.9863 H 1 UNK 0.0265
97 H46 -8.4038 1.5149 -1.0081 H 1 UNK 0.0265
98 H47 -6.9378 0.6321 -1.3563 H 1 UNK 0.0265
99 H48 -5.9787 1.4580 0.7971 H 1 UNK 0.0265
100 H49 -7.4174 2.4152 1.0400 H 1 UNK 0.0265
101 H50 -6.9701 3.6094 -1.0840 H 1 UNK 0.0265
102 H51 -5.5193 2.6622 -1.3040 H 1 UNK 0.0265
103 H52 -4.5312 3.6046 0.7004 H 1 UNK 0.0265
104 H53 -6.0201 4.4217 1.1027 H 1 UNK 0.0265
105 H54 -5.8084 5.6581 -1.1066 H 1 UNK 0.0265
106 H55 -4.2004 4.9880 -1.2396 H 1 UNK 0.0265
107 H56 -3.4984 6.0942 0.7904 H 1 UNK 0.0265
108 H57 -5.1320 6.5997 1.1404 H 1 UNK 0.0265
109 H58 -5.1126 7.9330 -0.9848 H 1 UNK 0.0265
110 H59 -3.4276 7.5154 -1.1832 H 1 UNK 0.0265
111 H60 -2.8737 8.6177 0.9290 H 1 UNK 0.0265
112 H61 -4.5602 8.9640 1.2183 H 1 UNK 0.0265
113 H62 -4.6208 10.3502 -0.8301 H 1 UNK 0.0265
114 H63 -2.9285 10.0117 -1.1038 H 1 UNK 0.0265
115 H64 -2.3645 11.0855 1.0449 H 1 UNK 0.0265
116 H65 -4.0557 11.4202 1.3241 H 1 UNK 0.0265
117 H66 -4.1224 12.8148 -0.7065 H 1 UNK 0.0263
118 H67 -2.4369 12.4659 -1.0075 H 1 UNK 0.0263
119 H68 -3.5187 13.8828 1.4357 H 1 UNK 0.0230
120 H69 -2.6908 14.6551 0.1048 H 1 UNK 0.0230
121 H70 -1.8332 13.5340 1.1347 H 1 UNK 0.0230
122 H71 -5.9479 -11.8540 2.3985 H 1 UNK 0.0778
123 H72 -7.2603 -12.2780 1.3257 H 1 UNK 0.0778
124 H73 -7.2336 -10.7100 2.0963 H 1 UNK 0.0778
125 H74 -4.3774 -12.3807 0.6579 H 1 UNK 0.0778
126 H75 -4.5378 -11.6341 -0.9137 H 1 UNK 0.0778
127 H76 -5.7163 -12.8086 -0.3800 H 1 UNK 0.0778
128 H77 -7.4189 -9.6448 -0.0373 H 1 UNK 0.0778
129 H78 -7.4779 -11.2241 -0.7826 H 1 UNK 0.0778
130 H79 -6.2994 -10.0496 -1.3164 H 1 UNK 0.0778
@<TRIPOS>BOND
1 1 2 1
2 1 26 1
3 2 3 1
4 3 4 1
5 4 5 1
6 4 27 2
7 4 50 1
8 5 6 1
9 6 7 1
10 7 8 1
11 7 28 1
12 8 9 1
13 9 10 1
14 10 11 1
15 10 46 2
16 11 12 1
17 12 13 1
18 13 14 1
19 14 15 1
20 15 16 1
21 16 17 1
22 17 18 1
23 18 19 1
24 19 20 1
25 20 21 1
26 21 22 1
27 22 23 1
28 23 24 1
29 24 25 1
30 26 47 1
31 26 48 1
32 26 49 1
33 28 29 1
34 29 30 1
35 29 45 2
36 30 31 1
37 31 32 1
38 32 33 1
39 33 34 1
40 34 35 1
41 35 36 1
42 36 37 1
43 37 38 1
44 38 39 1
45 39 40 1
46 40 41 1
47 41 42 1
48 42 43 1
49 43 44 1
50 1 51 1
51 1 52 1
52 2 53 1
53 2 54 1
54 6 55 1
55 6 56 1
56 7 57 1
57 8 58 1
58 8 59 1
59 11 60 1
60 11 61 1
61 12 62 1
62 12 63 1
63 13 64 1
64 13 65 1
65 14 66 1
66 14 67 1
67 15 68 1
68 15 69 1
69 16 70 1
70 16 71 1
71 17 72 1
72 17 73 1
73 18 74 1
74 18 75 1
75 19 76 1
76 19 77 1
77 20 78 1
78 20 79 1
79 21 80 1
80 21 81 1
81 22 82 1
82 22 83 1
83 23 84 1
84 23 85 1
85 24 86 1
86 24 87 1
87 25 88 1
88 25 89 1
89 25 90 1
90 30 91 1
91 30 92 1
92 31 93 1
93 31 94 1
94 32 95 1
95 32 96 1
96 33 97 1
97 33 98 1
98 34 99 1
99 34 100 1
100 35 101 1
101 35 102 1
102 36 103 1
103 36 104 1
104 37 105 1
105 37 106 1
106 38 107 1
107 38 108 1
108 39 109 1
109 39 110 1
110 40 111 1
111 40 112 1
112 41 113 1
113 41 114 1
114 42 115 1
115 42 116 1
116 43 117 1
117 43 118 1
118 44 119 1
119 44 120 1
120 44 121 1
121 47 122 1
122 47 123 1
123 47 124 1
124 48 125 1
125 48 126 1
126 48 127 1
127 49 128 1
128 49 129 1
129 49 130 1
@<TRIPOS>MOLECULE
FDBD01687
18 19 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I 0.2829 -3.6768 0.0000 I 1 UNK -0.0431
2 I1 -4.0359 0.3822 0.0007 I 1 UNK -0.0399
3 O -1.4543 2.3354 -0.0004 O.3 1 UNK -0.5036
4 N 1.2072 1.7928 0.0000 N.ar 1 UNK -0.2512
5 C 0.7506 -0.5734 -0.0001 C.ar 1 UNK 0.0171
6 C1 0.3285 0.7725 -0.0002 C.ar 1 UNK 0.1142
7 C2 -1.0398 1.0297 -0.0001 C.ar 1 UNK 0.1558
8 C3 -0.1943 -1.6135 0.0000 C.ar 1 UNK 0.0238
9 C4 2.1278 -0.8330 0.0001 C.ar 1 UNK -0.0500
10 C5 -1.9794 -0.0041 -0.0003 C.ar 1 UNK 0.0579
11 C6 -1.5565 -1.3275 -0.0002 C.ar 1 UNK -0.0312
12 C7 3.0356 0.2162 0.0002 C.ar 1 UNK -0.0430
13 C8 2.5277 1.4994 0.0002 C.ar 1 UNK 0.0284
14 H -0.8226 3.0275 -0.0003 H 1 UNK 0.2923
15 H1 2.4677 -1.8074 0.0002 H 1 UNK 0.0625
16 H2 -2.2480 -2.0936 -0.0003 H 1 UNK 0.0640
17 H3 4.0530 0.0434 0.0003 H 1 UNK 0.0633
18 H4 3.1975 2.2845 0.0004 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 8 1
2 2 10 1
3 3 7 1
4 4 6 ar
5 4 13 ar
6 5 6 ar
7 5 8 ar
8 5 9 ar
9 6 7 ar
10 7 10 ar
11 8 11 ar
12 9 12 ar
13 10 11 ar
14 12 13 ar
15 3 14 1
16 9 15 1
17 11 16 1
18 12 17 1
19 13 18 1
@<TRIPOS>MOLECULE
FDBD01688
18 17 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 6.1136 -1.9852 0.1894 C.3 1 UNK 0.0890
2 H 5.5640 -2.1010 -0.7214 H 1 UNK 0.0413
3 H1 5.7454 -2.6196 0.9684 H 1 UNK 0.0413
4 C1 5.9534 -0.5540 0.6247 C.2 1 UNK 0.3593
5 O 5.0665 -0.3035 1.4834 O.co2 1 UNK -0.2463
6 O1 6.7109 0.3231 0.1283 O.co2 1 UNK -0.2463
7 C2 7.5772 -2.3769 -0.1095 C.3 1 UNK 0.1867
8 O2 8.4153 -1.9066 0.9523 O.3 1 UNK -0.3764
9 H2 8.3492 -0.9407 1.0128 H 1 UNK 0.2109
10 C3 7.6661 -3.8765 -0.2197 C.2 1 UNK 0.3880
11 O3 8.5663 -4.4761 0.4280 O.co2 1 UNK -0.2431
12 O4 6.8247 -4.4697 -0.9475 O.co2 1 UNK -0.2431
13 C4 8.0090 -1.7238 -1.4409 C.3 1 UNK 0.0890
14 H3 7.3082 -2.0460 -2.1825 H 1 UNK 0.0413
15 H4 8.0136 -0.6621 -1.3078 H 1 UNK 0.0413
16 C5 9.3711 -2.1447 -1.9219 C.2 1 UNK 0.3593
17 O5 9.5899 -2.0876 -3.1611 O.co2 1 UNK -0.2463
18 O6 10.2233 -2.5424 -1.0828 O.co2 1 UNK -0.2463
@<TRIPOS>BOND
1 1 7 1
2 1 4 1
3 7 13 1
4 7 10 1
5 7 8 1
6 13 16 1
7 4 6 ar
8 4 5 ar
9 10 12 ar
10 10 11 ar
11 16 18 ar
12 16 17 ar
13 1 3 1
14 1 2 1
15 13 15 1
16 13 14 1
17 8 9 1
@<TRIPOS>MOLECULE
FDBD01689
21 21 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.7933 1.1139 -0.1034 O.3 1 UNK -0.3232
2 O1 0.5681 -1.2440 -0.1034 O.3 1 UNK -0.3232
3 O2 -1.3614 0.1301 -0.1027 O.3 1 UNK -0.3232
4 C 1.3446 -0.1285 0.3425 C.3 1 UNK 0.1623
5 C1 -0.5610 1.2289 0.3426 C.3 1 UNK 0.1623
6 C2 -0.7836 -1.1003 0.3427 C.3 1 UNK 0.1623
7 C3 2.7407 -0.2619 -0.2392 C.3 1 UNK -0.0134
8 C4 -1.1435 2.5042 -0.2395 C.3 1 UNK -0.0134
9 C5 -1.5972 -2.2423 -0.2396 C.3 1 UNK -0.0134
10 H 1.3539 -0.1294 1.4125 H 1 UNK 0.0909
11 H1 -0.5647 1.2379 1.4126 H 1 UNK 0.0909
12 H2 -0.7889 -1.1083 1.4127 H 1 UNK 0.0909
13 H3 2.6839 -0.2565 -1.3077 H 1 UNK 0.0278
14 H4 3.1779 -1.1813 0.0901 H 1 UNK 0.0278
15 H5 3.3441 0.5581 0.0900 H 1 UNK 0.0278
16 H6 -1.1200 2.4518 -1.3080 H 1 UNK 0.0278
17 H7 -0.5658 3.3427 0.0893 H 1 UNK 0.0278
18 H8 -2.1553 2.6170 0.0899 H 1 UNK 0.0278
19 H9 -1.5641 -2.1953 -1.3081 H 1 UNK 0.0278
20 H10 -2.6120 -2.1614 0.0897 H 1 UNK 0.0278
21 H11 -1.1888 -3.1751 0.0892 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 4 1
2 1 5 1
3 2 4 1
4 2 6 1
5 3 5 1
6 3 6 1
7 4 7 1
8 5 8 1
9 6 9 1
10 4 10 1
11 5 11 1
12 6 12 1
13 7 13 1
14 7 14 1
15 7 15 1
16 8 16 1
17 8 17 1
18 8 18 1
19 9 19 1
20 9 20 1
21 9 21 1
@<TRIPOS>MOLECULE
FDBD01690
35 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.4641 -0.8323 1.7016 O.3 1 UNK -0.3872
2 O1 3.2342 1.8720 0.2851 O.3 1 UNK -0.4526
3 O2 4.7901 0.0639 -0.0574 O.3 1 UNK -0.4526
4 C -3.9528 0.4673 -0.3268 C.3 1 UNK -0.0081
5 C1 -3.0606 -0.6240 0.3459 C.3 1 UNK 0.0785
6 C2 -5.4367 0.0503 -0.2360 C.3 1 UNK -0.0574
7 C3 -3.7919 1.8173 0.3997 C.3 1 UNK -0.0574
8 C4 -3.6064 0.6569 -1.8168 C.3 1 UNK -0.0574
9 C5 -1.5881 -0.3017 0.3833 C.2 1 UNK -0.0548
10 C6 -0.6464 -1.0943 -0.1531 C.2 1 UNK -0.0560
11 C7 0.8004 -0.8234 -0.1336 C.ar 1 UNK -0.0216
12 C8 1.2425 0.4750 0.0828 C.ar 1 UNK -0.0090
13 C9 2.6069 0.6797 0.0922 C.ar 1 UNK 0.1668
14 C10 1.6915 -1.8814 -0.3337 C.ar 1 UNK -0.0509
15 C11 3.4955 -0.3527 -0.1035 C.ar 1 UNK 0.1663
16 C12 3.0686 -1.6468 -0.3193 C.ar 1 UNK -0.0156
17 C13 4.6172 1.4741 0.1896 C.3 1 UNK 0.2332
18 H -4.4104 -1.0439 1.7284 H 1 UNK 0.2102
19 H1 -3.1997 -1.4902 -0.2667 H 1 UNK 0.0643
20 H2 -5.7059 -0.0888 0.7902 H 1 UNK 0.0236
21 H3 -5.5833 -0.8650 -0.7704 H 1 UNK 0.0236
22 H4 -6.0492 0.8157 -0.6648 H 1 UNK 0.0236
23 H5 -4.0304 1.6955 1.4356 H 1 UNK 0.0236
24 H6 -4.4522 2.5377 -0.0360 H 1 UNK 0.0236
25 H7 -2.7814 2.1557 0.3038 H 1 UNK 0.0236
26 H8 -3.7153 -0.2758 -2.3298 H 1 UNK 0.0236
27 H9 -2.5963 0.9980 -1.9075 H 1 UNK 0.0236
28 H10 -4.2671 1.3801 -2.2474 H 1 UNK 0.0236
29 H11 -1.2891 0.5719 0.8443 H 1 UNK 0.0598
30 H12 -0.9616 -1.9615 -0.6153 H 1 UNK 0.0621
31 H13 0.5799 1.2524 0.2301 H 1 UNK 0.0661
32 H14 1.3322 -2.8358 -0.4921 H 1 UNK 0.0625
33 H15 3.7428 -2.4144 -0.4649 H 1 UNK 0.0655
34 H16 5.1055 1.7200 1.1094 H 1 UNK 0.1166
35 H17 5.0398 1.9956 -0.6437 H 1 UNK 0.1166
@<TRIPOS>BOND
1 1 5 1
2 2 13 1
3 2 17 1
4 3 15 1
5 3 17 1
6 4 5 1
7 4 6 1
8 4 7 1
9 4 8 1
10 5 9 1
11 9 10 2
12 10 11 1
13 11 12 ar
14 11 14 ar
15 12 13 ar
16 13 15 ar
17 14 16 ar
18 15 16 ar
19 1 18 1
20 5 19 1
21 6 20 1
22 6 21 1
23 6 22 1
24 7 23 1
25 7 24 1
26 7 25 1
27 8 26 1
28 8 27 1
29 8 28 1
30 9 29 1
31 10 30 1
32 12 31 1
33 14 32 1
34 16 33 1
35 17 34 1
36 17 35 1
@<TRIPOS>MOLECULE
FDBD01691
38 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.8973 -1.4857 -1.2812 O.3 1 UNK -0.4564
2 O1 -1.1729 -1.7827 2.4091 O.2 1 UNK -0.2521
3 O2 3.1663 -1.1981 -0.9555 O.2 1 UNK -0.2511
4 N -0.3905 -0.1298 0.9247 N.am 1 UNK -0.2240
5 N1 0.9731 -1.0964 2.6078 N.am 1 UNK -0.3126
6 C 0.7876 -0.1409 -1.7391 C.3 1 UNK 0.1337
7 C1 -0.6308 0.1748 -2.1991 C.3 1 UNK 0.0157
8 C2 1.2247 0.8246 -0.6758 C.ar 1 UNK 0.0148
9 C3 -1.7497 0.2224 -1.1761 C.ar 1 UNK -0.0217
10 C4 0.6344 0.8097 0.5954 C.ar 1 UNK 0.0495
11 C5 -1.6387 0.0386 0.2205 C.ar 1 UNK 0.0461
12 C6 2.2365 1.7581 -0.9517 C.ar 1 UNK -0.0533
13 C7 -3.0343 0.4263 -1.7364 C.ar 1 UNK -0.0567
14 C8 1.0692 1.7230 1.5723 C.ar 1 UNK -0.0395
15 C9 -2.8264 0.0635 0.9885 C.ar 1 UNK -0.0396
16 C10 2.6594 2.6612 0.0231 C.ar 1 UNK -0.0613
17 C11 -0.2788 -1.0267 2.0175 C.2 1 UNK 0.3083
18 C12 2.0757 2.6437 1.2852 C.ar 1 UNK -0.0600
19 C13 -4.1863 0.4426 -0.9563 C.ar 1 UNK -0.0614
20 C14 -4.0814 0.2594 0.4108 C.ar 1 UNK -0.0600
21 C15 2.1513 -1.8806 -0.9210 C.2 1 UNK 0.3045
22 C16 2.1145 -3.3071 -0.4630 C.3 1 UNK 0.0333
23 H 1.1241 -1.6983 3.3721 H 1 UNK 0.1465
24 H1 1.7114 -0.5440 2.2629 H 1 UNK 0.1465
25 H2 1.4385 -0.0326 -2.5814 H 1 UNK 0.0789
26 H3 -0.8982 -0.5696 -2.9197 H 1 UNK 0.0353
27 H4 -0.5649 1.1836 -2.5496 H 1 UNK 0.0353
28 H5 2.6724 1.7761 -1.8870 H 1 UNK 0.0622
29 H6 -3.1186 0.5672 -2.7553 H 1 UNK 0.0621
30 H7 0.6392 1.7115 2.5104 H 1 UNK 0.0636
31 H8 -2.7626 -0.0676 2.0101 H 1 UNK 0.0636
32 H9 3.4048 3.3418 -0.1919 H 1 UNK 0.0618
33 H10 2.3871 3.3112 2.0080 H 1 UNK 0.0618
34 H11 -5.1096 0.5899 -1.3932 H 1 UNK 0.0618
35 H12 -4.9279 0.2676 1.0011 H 1 UNK 0.0618
36 H13 1.1125 -3.6768 -0.5280 H 1 UNK 0.0342
37 H14 2.4509 -3.3649 0.5511 H 1 UNK 0.0342
38 H15 2.7538 -3.8980 -1.0851 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 6 1
2 1 21 1
3 2 17 2
4 3 21 2
5 4 10 1
6 4 11 1
7 4 17 am
8 5 17 am
9 6 7 1
10 6 8 1
11 7 9 1
12 8 10 ar
13 8 12 ar
14 9 11 ar
15 9 13 ar
16 10 14 ar
17 11 15 ar
18 12 16 ar
19 13 19 ar
20 14 18 ar
21 15 20 ar
22 16 18 ar
23 19 20 ar
24 21 22 1
25 5 23 1
26 5 24 1
27 6 25 1
28 7 26 1
29 7 27 1
30 12 28 1
31 13 29 1
32 14 30 1
33 15 31 1
34 16 32 1
35 18 33 1
36 19 34 1
37 20 35 1
38 22 36 1
39 22 37 1
40 22 38 1
@<TRIPOS>MOLECULE
FDBD01692
49 49 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.9910 2.0933 -1.5773 O.2 1 UNK -0.2758
2 O1 2.5118 -2.6858 -0.0421 O.3 1 UNK -0.4914
3 O2 4.8759 -2.0681 1.2831 O.3 1 UNK -0.5033
4 N 0.9129 2.6025 -0.3429 N.am 1 UNK -0.3112
5 C -2.6189 1.2153 1.0829 C.3 1 UNK -0.0492
6 C1 -2.6539 2.6856 0.6485 C.3 1 UNK -0.0445
7 C2 -4.0107 0.6158 1.3111 C.3 1 UNK -0.0347
8 C3 -1.2535 3.2782 0.4927 C.3 1 UNK 0.0240
9 C4 -4.0084 -1.6695 -0.6511 C.3 1 UNK -0.0286
10 C5 -3.9740 -0.8294 1.7175 C.2 1 UNK -0.0877
11 C6 -0.4488 2.5907 -0.5928 C.2 1 UNK 0.2133
12 C7 -3.9729 -1.8488 0.8454 C.2 1 UNK -0.0854
13 C8 1.8847 2.0146 -1.2359 C.3 1 UNK 0.0369
14 C9 2.6765 0.9279 -0.5677 C.ar 1 UNK -0.0266
15 C10 -5.2650 -2.3181 -1.2306 C.3 1 UNK -0.0592
16 C11 -2.7529 -2.2688 -1.2838 C.3 1 UNK -0.0592
17 C12 2.2260 -0.3915 -0.6121 C.ar 1 UNK -0.0116
18 C13 3.8629 1.2378 0.0973 C.ar 1 UNK -0.0534
19 C14 2.9619 -1.4011 0.0083 C.ar 1 UNK 0.1616
20 C15 4.5985 0.2282 0.7180 C.ar 1 UNK -0.0162
21 C16 4.1482 -1.0913 0.6734 C.ar 1 UNK 0.1585
22 C17 1.2908 -2.9178 -0.7418 C.3 1 UNK 0.0790
23 H 4.5807 -2.9570 1.2580 H 1 UNK 0.2923
24 H1 1.2343 3.0320 0.4826 H 1 UNK 0.1490
25 H2 -2.0650 1.1442 1.9956 H 1 UNK 0.0268
26 H3 -2.1624 0.6618 0.2891 H 1 UNK 0.0268
27 H4 -3.1861 3.2496 1.3858 H 1 UNK 0.0270
28 H5 -3.1375 2.7338 -0.3047 H 1 UNK 0.0270
29 H6 -4.5699 0.6993 0.4027 H 1 UNK 0.0307
30 H7 -4.4632 1.1600 2.1136 H 1 UNK 0.0307
31 H8 -0.7328 3.1768 1.4220 H 1 UNK 0.0358
32 H9 -1.3646 4.3052 0.2136 H 1 UNK 0.0358
33 H10 -4.0339 -0.6233 -0.8742 H 1 UNK 0.0338
34 H11 -3.9482 -1.0510 2.7251 H 1 UNK 0.0569
35 H12 -3.9462 -2.8100 1.2201 H 1 UNK 0.0572
36 H13 2.5569 2.7786 -1.5665 H 1 UNK 0.0512
37 H14 1.3572 1.5808 -2.0596 H 1 UNK 0.0512
38 H15 -5.2563 -3.3664 -1.0166 H 1 UNK 0.0235
39 H16 -5.2863 -2.1705 -2.2902 H 1 UNK 0.0235
40 H17 -6.1321 -1.8714 -0.7908 H 1 UNK 0.0235
41 H18 -2.7112 -3.3165 -1.0703 H 1 UNK 0.0235
42 H19 -1.8861 -1.7879 -0.8808 H 1 UNK 0.0235
43 H20 -2.7823 -2.1216 -2.3432 H 1 UNK 0.0235
44 H21 1.3482 -0.6207 -1.1040 H 1 UNK 0.0658
45 H22 4.1963 2.2139 0.1301 H 1 UNK 0.0622
46 H23 5.4760 0.4575 1.2103 H 1 UNK 0.0655
47 H24 1.0518 -3.9602 -0.7062 H 1 UNK 0.0660
48 H25 1.4001 -2.6116 -1.7612 H 1 UNK 0.0660
49 H26 0.5044 -2.3557 -0.2829 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 11 2
2 2 19 1
3 2 22 1
4 3 21 1
5 4 11 am
6 4 13 1
7 5 6 1
8 5 7 1
9 6 8 1
10 7 10 1
11 8 11 1
12 9 12 1
13 9 15 1
14 9 16 1
15 10 12 2
16 13 14 1
17 14 17 ar
18 14 18 ar
19 17 19 ar
20 18 20 ar
21 19 21 ar
22 20 21 ar
23 3 23 1
24 4 24 1
25 5 25 1
26 5 26 1
27 6 27 1
28 6 28 1
29 7 29 1
30 7 30 1
31 8 31 1
32 8 32 1
33 9 33 1
34 10 34 1
35 12 35 1
36 13 36 1
37 13 37 1
38 15 38 1
39 15 39 1
40 15 40 1
41 16 41 1
42 16 42 1
43 16 43 1
44 17 44 1
45 18 45 1
46 20 46 1
47 22 47 1
48 22 48 1
49 22 49 1
@<TRIPOS>MOLECULE
FDBD01693
48 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.3676 -0.0661 1.0587 O.3 1 UNK -0.3870
2 O1 5.8590 -1.4160 -1.1024 O.2 1 UNK -0.2927
3 N -5.5218 -1.8842 -1.7716 N.1 1 UNK -0.1965
4 C -1.9270 0.2992 0.8891 C.3 1 UNK 0.0013
5 C1 -1.0829 0.7813 -0.3105 C.3 1 UNK -0.0264
6 C2 -3.2539 -0.0939 0.1687 C.3 1 UNK 0.0844
7 C3 0.2862 1.3515 0.0904 C.3 1 UNK -0.0156
8 C4 -2.0444 1.6805 -1.0821 C.3 1 UNK -0.0464
9 C5 -1.1422 -0.8327 1.5743 C.3 1 UNK -0.0410
10 C6 -3.4256 1.0260 -0.8918 C.3 1 UNK -0.0222
11 C7 1.0663 0.2824 0.8806 C.2 1 UNK -0.0627
12 C8 0.2666 -0.3766 2.0010 C.3 1 UNK -0.0303
13 C9 -2.2161 1.4171 1.9328 C.3 1 UNK -0.0566
14 C10 1.0322 1.8627 -1.1548 C.3 1 UNK -0.0422
15 C11 -3.2637 -1.4727 -0.5028 C.3 1 UNK 0.0641
16 C12 2.3629 -0.0047 0.6026 C.2 1 UNK -0.0442
17 C13 2.5111 2.0522 -0.8600 C.3 1 UNK -0.0268
18 C14 3.1030 0.7372 -0.4273 C.2 1 UNK -0.0409
19 C15 3.2128 -1.0283 1.3262 C.3 1 UNK -0.0205
20 C16 -4.5252 -1.6958 -1.2079 C.1 1 UNK 0.0654
21 C17 4.2494 0.2946 -0.9701 C.2 1 UNK -0.0158
22 C18 4.0119 -1.8871 0.3530 C.3 1 UNK 0.0139
23 C19 4.8090 -1.0267 -0.5961 C.2 1 UNK 0.1567
24 H -4.4010 0.7929 1.5081 H 1 UNK 0.2102
25 H1 -0.7379 -0.0015 -0.9532 H 1 UNK 0.0313
26 H2 0.1710 2.1981 0.7346 H 1 UNK 0.0349
27 H3 -1.7815 1.7131 -2.1188 H 1 UNK 0.0269
28 H4 -2.0229 2.6917 -0.7330 H 1 UNK 0.0269
29 H5 -1.0491 -1.6517 0.8920 H 1 UNK 0.0275
30 H6 -1.6779 -1.1233 2.4538 H 1 UNK 0.0275
31 H7 -4.1323 1.7523 -0.5483 H 1 UNK 0.0293
32 H8 -3.7892 0.6256 -1.8150 H 1 UNK 0.0293
33 H9 0.8089 -1.2328 2.3440 H 1 UNK 0.0310
34 H10 0.1373 0.3599 2.7664 H 1 UNK 0.0310
35 H11 -2.7621 2.2094 1.4648 H 1 UNK 0.0236
36 H12 -1.2913 1.7976 2.3133 H 1 UNK 0.0236
37 H13 -2.7936 1.0128 2.7377 H 1 UNK 0.0236
38 H14 0.6118 2.7997 -1.4552 H 1 UNK 0.0274
39 H15 0.9289 1.1395 -1.9366 H 1 UNK 0.0274
40 H16 -3.1409 -2.2283 0.2448 H 1 UNK 0.0446
41 H17 -2.4621 -1.5163 -1.2102 H 1 UNK 0.0446
42 H18 2.6305 2.7728 -0.0781 H 1 UNK 0.0313
43 H19 3.0112 2.3989 -1.7401 H 1 UNK 0.0313
44 H20 2.5742 -1.6627 1.9046 H 1 UNK 0.0317
45 H21 3.9035 -0.5047 1.9536 H 1 UNK 0.0317
46 H22 4.7475 0.8823 -1.6568 H 1 UNK 0.0655
47 H23 3.3376 -2.4978 -0.2102 H 1 UNK 0.0348
48 H24 4.6900 -2.4967 0.9128 H 1 UNK 0.0348
@<TRIPOS>BOND
1 1 6 1
2 2 23 2
3 3 20 3
4 4 5 1
5 4 6 1
6 4 9 1
7 4 13 1
8 5 7 1
9 5 8 1
10 6 10 1
11 6 15 1
12 7 11 1
13 7 14 1
14 8 10 1
15 9 12 1
16 11 12 1
17 11 16 2
18 14 17 1
19 15 20 1
20 16 18 1
21 16 19 1
22 17 18 1
23 18 21 2
24 19 22 1
25 21 23 1
26 22 23 1
27 1 24 1
28 5 25 1
29 7 26 1
30 8 27 1
31 8 28 1
32 9 29 1
33 9 30 1
34 10 31 1
35 10 32 1
36 12 33 1
37 12 34 1
38 13 35 1
39 13 36 1
40 13 37 1
41 14 38 1
42 14 39 1
43 15 40 1
44 15 41 1
45 17 42 1
46 17 43 1
47 19 44 1
48 19 45 1
49 21 46 1
50 22 47 1
51 22 48 1
@<TRIPOS>MOLECULE
FDBD01694
57 60 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.7220 -0.0712 -0.5752 O.2 1 UNK -0.2971
2 O1 6.1862 0.6549 0.7974 O.2 1 UNK -0.2927
3 C -2.2972 0.3194 -0.1367 C.3 1 UNK -0.0166
4 C1 -1.3748 -0.8921 0.1644 C.3 1 UNK -0.0282
5 C2 0.0085 -0.7622 -0.4931 C.3 1 UNK -0.0154
6 C3 -3.6177 -0.1465 0.5636 C.3 1 UNK 0.0315
7 C4 0.6936 0.5143 0.0750 C.3 1 UNK -0.0251
8 C5 -1.6159 1.5838 0.4164 C.3 1 UNK -0.0462
9 C6 -2.2505 -2.0901 -0.1869 C.3 1 UNK -0.0482
10 C7 -0.1901 1.7679 -0.1419 C.3 1 UNK -0.0483
11 C8 -3.6677 -1.6692 0.2446 C.3 1 UNK -0.0401
12 C9 2.1780 0.6353 -0.4204 C.3 1 UNK -0.0029
13 C10 -2.5478 0.5191 -1.6639 C.3 1 UNK -0.0584
14 C11 0.8860 -1.9665 -0.2875 C.2 1 UNK -0.0772
15 C12 -3.6624 0.0753 2.0850 C.3 1 UNK -0.0523
16 C13 2.9468 -0.6369 0.0019 C.2 1 UNK -0.0353
17 C14 -4.8432 0.5462 0.0245 C.2 1 UNK 0.1367
18 C15 2.8280 1.8825 0.2400 C.3 1 UNK -0.0363
19 C16 2.2110 -1.9168 -0.0512 C.2 1 UNK -0.0503
20 C17 2.2606 0.7803 -1.9590 C.3 1 UNK -0.0552
21 C18 4.3336 1.9592 0.0429 C.3 1 UNK 0.0107
22 C19 4.2284 -0.5845 0.4142 C.2 1 UNK -0.0153
23 C20 -4.9402 2.0295 0.2585 C.3 1 UNK -0.0055
24 C21 5.0027 0.6796 0.4624 C.2 1 UNK 0.1564
25 C22 2.9661 -3.2114 0.1250 C.3 1 UNK -0.0397
26 H -1.0544 -0.9869 1.1809 H 1 UNK 0.0312
27 H1 -0.1323 -0.6884 -1.5512 H 1 UNK 0.0349
28 H2 0.7778 0.4287 1.1382 H 1 UNK 0.0315
29 H3 -1.5616 1.5079 1.4823 H 1 UNK 0.0271
30 H4 -2.1985 2.4295 0.1158 H 1 UNK 0.0271
31 H5 -1.9343 -2.9603 0.3495 H 1 UNK 0.0269
32 H6 -2.1987 -2.3422 -1.2255 H 1 UNK 0.0269
33 H7 -0.2546 1.9658 -1.1915 H 1 UNK 0.0269
34 H8 0.2638 2.5826 0.3827 H 1 UNK 0.0269
35 H9 -4.3626 -1.8553 -0.5474 H 1 UNK 0.0275
36 H10 -3.9857 -2.2267 1.1008 H 1 UNK 0.0275
37 H11 -3.0218 -0.3525 -2.0645 H 1 UNK 0.0235
38 H12 -1.6136 0.6774 -2.1609 H 1 UNK 0.0235
39 H13 -3.1799 1.3694 -1.8134 H 1 UNK 0.0235
40 H14 0.4412 -2.8967 -0.3306 H 1 UNK 0.0578
41 H15 -2.8145 -0.3937 2.5389 H 1 UNK 0.0239
42 H16 -4.5603 -0.3508 2.4813 H 1 UNK 0.0239
43 H17 -3.6435 1.1247 2.2932 H 1 UNK 0.0239
44 H18 2.6252 1.8538 1.2902 H 1 UNK 0.0278
45 H19 2.4050 2.7445 -0.2322 H 1 UNK 0.0278
46 H20 1.8149 -0.0750 -2.4223 H 1 UNK 0.0238
47 H21 3.2860 0.8529 -2.2559 H 1 UNK 0.0238
48 H22 1.7380 1.6633 -2.2626 H 1 UNK 0.0238
49 H23 4.7219 2.7649 0.6302 H 1 UNK 0.0345
50 H24 4.5316 2.1203 -0.9962 H 1 UNK 0.0345
51 H25 4.6900 -1.4594 0.7084 H 1 UNK 0.0655
52 H26 -5.8487 2.3994 -0.1690 H 1 UNK 0.0306
53 H27 -4.1057 2.5182 -0.1995 H 1 UNK 0.0306
54 H28 -4.9352 2.2257 1.3103 H 1 UNK 0.0306
55 H29 2.2846 -4.0336 0.0589 H 1 UNK 0.0278
56 H30 3.4423 -3.2190 1.0832 H 1 UNK 0.0278
57 H31 3.7068 -3.2995 -0.6421 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 17 2
2 2 24 2
3 3 4 1
4 3 6 1
5 3 8 1
6 3 13 1
7 4 5 1
8 4 9 1
9 5 7 1
10 5 14 1
11 6 11 1
12 6 15 1
13 6 17 1
14 7 10 1
15 7 12 1
16 8 10 1
17 9 11 1
18 12 16 1
19 12 18 1
20 12 20 1
21 14 19 2
22 16 19 1
23 16 22 2
24 17 23 1
25 18 21 1
26 19 25 1
27 21 24 1
28 22 24 1
29 4 26 1
30 5 27 1
31 7 28 1
32 8 29 1
33 8 30 1
34 9 31 1
35 9 32 1
36 10 33 1
37 10 34 1
38 11 35 1
39 11 36 1
40 13 37 1
41 13 38 1
42 13 39 1
43 14 40 1
44 15 41 1
45 15 42 1
46 15 43 1
47 18 44 1
48 18 45 1
49 20 46 1
50 20 47 1
51 20 48 1
52 21 49 1
53 21 50 1
54 22 51 1
55 23 52 1
56 23 53 1
57 23 54 1
58 25 55 1
59 25 56 1
60 25 57 1
@<TRIPOS>MOLECULE
FDBD01695
18 17 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -0.2506 -0.2885 -0.7503 C.3 1 UNK 0.1867
2 O -0.0474 0.0282 -2.1311 O.3 1 UNK -0.3764
3 H -0.7461 0.6306 -2.4309 H 1 UNK 0.2109
4 C1 0.8723 -1.2469 -0.2975 C.3 1 UNK 0.0890
5 H1 0.7095 -1.4910 0.7315 H 1 UNK 0.0413
6 H2 0.8458 -2.1257 -0.9074 H 1 UNK 0.0413
7 C2 2.2259 -0.6090 -0.4205 C.2 1 UNK 0.3593
8 O1 2.7008 -0.0301 0.5926 O.co2 1 UNK -0.2463
9 O2 2.8227 -0.6970 -1.5264 O.co2 1 UNK -0.2463
10 C3 -0.2679 0.9803 0.0631 C.2 1 UNK 0.3880
11 O3 0.0494 0.9201 1.2813 O.co2 1 UNK -0.2431
12 O4 -0.5744 2.0564 -0.5173 O.co2 1 UNK -0.2431
13 C4 -1.6134 -0.9996 -0.6187 C.3 1 UNK 0.0890
14 H3 -2.3807 -0.2944 -0.8614 H 1 UNK 0.0413
15 H4 -1.6334 -1.8357 -1.2861 H 1 UNK 0.0413
16 C5 -1.8560 -1.4892 0.7811 C.2 1 UNK 0.3593
17 O5 -1.5446 -2.6795 1.0515 O.co2 1 UNK -0.2463
18 O6 -2.3699 -0.6916 1.6099 O.co2 1 UNK -0.2463
@<TRIPOS>BOND
1 1 13 1
2 1 10 1
3 1 4 1
4 1 2 1
5 13 16 1
6 16 18 ar
7 16 17 ar
8 10 12 ar
9 10 11 ar
10 4 7 1
11 7 9 ar
12 7 8 ar
13 13 15 1
14 13 14 1
15 4 6 1
16 4 5 1
17 2 3 1
@<TRIPOS>MOLECULE
FDBD01697
59 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 9.7662 0.9579 0.3268 S.2 1 UNK -0.0966
2 O -3.8380 0.7730 1.0300 O.3 1 UNK -0.4917
3 O1 -10.6706 1.2281 -0.8993 O.2 1 UNK -0.2148
4 N 2.1478 0.5675 -0.4995 N.4 1 UNK 0.2374
5 N1 4.8766 -0.2252 -0.2087 N.pl3 1 UNK -0.3193
6 N2 -8.4586 1.0995 -0.2730 N.am 1 UNK -0.1443
7 C 3.2309 1.5131 -0.7962 C.3 1 UNK -0.0158
8 C1 2.5500 -0.3252 0.5943 C.3 1 UNK -0.0158
9 C2 4.5040 0.7751 -1.2170 C.3 1 UNK 0.0525
10 C3 3.8010 -1.1242 0.2206 C.3 1 UNK 0.0525
11 C4 0.9218 1.2849 -0.1517 C.3 1 UNK -0.0317
12 C5 -0.2209 0.2991 0.0857 C.3 1 UNK -0.0094
13 C6 6.2037 -0.6677 -0.1808 C.ar 1 UNK 0.0383
14 C7 -1.5149 1.0289 0.4420 C.3 1 UNK -0.0138
15 C8 7.3042 0.2235 0.0359 C.ar 1 UNK 0.0102
16 C9 6.4834 -2.0394 -0.3717 C.ar 1 UNK -0.0400
17 C10 -2.6511 0.0542 0.7222 C.3 1 UNK 0.0898
18 C11 8.6058 -0.2874 0.0511 C.ar 1 UNK 0.0211
19 C12 7.3006 1.6422 0.2542 C.ar 1 UNK -0.0452
20 C13 7.7840 -2.5226 -0.3526 C.ar 1 UNK -0.0589
21 C14 8.8607 -1.6592 -0.1420 C.ar 1 UNK -0.0473
22 C15 8.5622 2.1605 0.4254 C.ar 1 UNK -0.0231
23 C16 -5.0265 0.1680 0.7143 C.ar 1 UNK 0.1268
24 C17 -6.1284 0.9486 0.3846 C.ar 1 UNK 0.0513
25 C18 -7.3346 0.3234 0.0634 C.ar 1 UNK 0.2131
26 C19 -5.1152 -1.2201 0.7268 C.ar 1 UNK -0.0190
27 C20 -7.4398 -1.0724 0.0716 C.ar 1 UNK 0.0462
28 C21 -6.3227 -1.8436 0.4052 C.ar 1 UNK -0.0449
29 C22 -8.7203 -1.6869 -0.2709 C.2 1 UNK -0.0387
30 C23 -9.6849 0.5561 -0.6028 C.2 1 UNK 0.4070
31 C24 -9.7765 -0.9295 -0.5880 C.2 1 UNK 0.0535
32 H 1.9631 0.0066 -1.3312 H 1 UNK 0.2034
33 H1 -8.3665 2.0797 -0.2734 H 1 UNK 0.4475
34 H2 3.4365 2.0949 0.0779 H 1 UNK 0.0830
35 H3 2.9207 2.1444 -1.6025 H 1 UNK 0.0830
36 H4 1.7504 -1.0049 0.8028 H 1 UNK 0.0830
37 H5 2.7712 0.2701 1.4555 H 1 UNK 0.0830
38 H6 4.3337 0.2850 -2.1528 H 1 UNK 0.0516
39 H7 5.2997 1.4843 -1.3109 H 1 UNK 0.0516
40 H8 4.1286 -1.6836 1.0719 H 1 UNK 0.0516
41 H9 3.5607 -1.7853 -0.5857 H 1 UNK 0.0516
42 H10 0.6589 1.9435 -0.9530 H 1 UNK 0.0814
43 H11 1.0892 1.8456 0.7441 H 1 UNK 0.0814
44 H12 0.0438 -0.3549 0.8901 H 1 UNK 0.0318
45 H13 -0.3819 -0.2562 -0.8146 H 1 UNK 0.0318
46 H14 -1.7933 1.6606 -0.3755 H 1 UNK 0.0300
47 H15 -1.3414 1.6033 1.3279 H 1 UNK 0.0300
48 H16 5.7032 -2.6964 -0.5288 H 1 UNK 0.0636
49 H17 -2.8184 -0.5541 -0.1420 H 1 UNK 0.0696
50 H18 -2.3878 -0.5652 1.5540 H 1 UNK 0.0696
51 H19 6.4412 2.2130 0.2799 H 1 UNK 0.0629
52 H20 7.9571 -3.5299 -0.4954 H 1 UNK 0.0618
53 H21 9.8274 -2.0201 -0.1280 H 1 UNK 0.0629
54 H22 8.7574 3.1598 0.5938 H 1 UNK 0.0694
55 H23 -6.0557 1.9780 0.3773 H 1 UNK 0.0720
56 H24 -4.2898 -1.7884 0.9734 H 1 UNK 0.0654
57 H25 -6.3903 -2.8733 0.4138 H 1 UNK 0.0627
58 H26 -8.8109 -2.7149 -0.2682 H 1 UNK 0.0629
59 H27 -10.6718 -1.3839 -0.8269 H 1 UNK 0.0720
@<TRIPOS>BOND
1 1 18 ar
2 1 22 ar
3 2 17 1
4 2 23 1
5 3 30 2
6 4 7 1
7 4 8 1
8 4 11 1
9 5 9 1
10 5 10 1
11 5 13 1
12 6 25 1
13 6 30 am
14 7 9 1
15 8 10 1
16 11 12 1
17 12 14 1
18 13 15 ar
19 13 16 ar
20 14 17 1
21 15 18 ar
22 15 19 ar
23 16 20 ar
24 18 21 ar
25 19 22 ar
26 20 21 ar
27 23 24 ar
28 23 26 ar
29 24 25 ar
30 25 27 ar
31 26 28 ar
32 27 28 ar
33 27 29 1
34 29 31 2
35 30 31 1
36 4 32 1
37 6 33 1
38 7 34 1
39 7 35 1
40 8 36 1
41 8 37 1
42 9 38 1
43 9 39 1
44 10 40 1
45 10 41 1
46 11 42 1
47 11 43 1
48 12 44 1
49 12 45 1
50 14 46 1
51 14 47 1
52 16 48 1
53 17 49 1
54 17 50 1
55 19 51 1
56 20 52 1
57 21 53 1
58 22 54 1
59 24 55 1
60 26 56 1
61 28 57 1
62 29 58 1
63 31 59 1
@<TRIPOS>MOLECULE
FDBD01701
56 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.4803 -1.6162 -0.7993 O.co2 1 UNK -0.2403
2 C -3.9690 -2.4261 0.0192 C.2 1 UNK 0.3997
3 O1 -4.5766 -2.9007 1.0156 O.co2 1 UNK -0.2403
4 C1 -2.5463 -2.8496 -0.2082 C.3 1 UNK 0.0719
5 H -2.4816 -3.9122 -0.1006 H 1 UNK 0.0934
6 H1 -2.2458 -2.5579 -1.1928 H 1 UNK 0.0934
7 N -1.6533 -2.2182 0.7768 N.4 1 UNK 0.2507
8 H2 -1.9813 -2.4347 1.7181 H 1 UNK 0.2044
9 C2 -1.6865 -0.7483 0.6708 C.3 1 UNK 0.0100
10 H3 -1.0403 -0.3450 1.4223 H 1 UNK 0.0868
11 H4 -2.6930 -0.4132 0.8105 H 1 UNK 0.0868
12 C3 -1.1852 -0.2644 -0.7042 C.3 1 UNK 0.0100
13 H5 -1.9111 -0.4942 -1.4560 H 1 UNK 0.0868
14 H6 -0.2652 -0.7552 -0.9441 H 1 UNK 0.0868
15 N1 -0.9693 1.1884 -0.6484 N.4 1 UNK 0.2507
16 H7 -0.7038 1.4416 0.3033 H 1 UNK 0.2044
17 C4 0.1053 1.5663 -1.5759 C.3 1 UNK 0.0100
18 H8 -0.3122 2.0654 -2.4253 H 1 UNK 0.0868
19 H9 0.6228 0.6880 -1.9008 H 1 UNK 0.0868
20 C5 1.0894 2.5070 -0.8554 C.3 1 UNK 0.0100
21 H10 0.5414 3.2595 -0.3278 H 1 UNK 0.0868
22 H11 1.7308 2.9710 -1.5752 H 1 UNK 0.0868
23 N2 1.8999 1.7340 0.0965 N.4 1 UNK 0.2507
24 H12 2.0837 0.8124 -0.3001 H 1 UNK 0.2044
25 C6 1.1754 1.5542 1.3642 C.3 1 UNK 0.0100
26 H13 0.1233 1.6260 1.1833 H 1 UNK 0.0868
27 H14 1.4749 2.3141 2.0554 H 1 UNK 0.0868
28 C7 1.4966 0.1685 1.9564 C.3 1 UNK 0.0100
29 H15 0.8954 0.0024 2.8258 H 1 UNK 0.0868
30 H16 2.5310 0.1265 2.2269 H 1 UNK 0.0868
31 N3 1.2090 -0.8670 0.9541 N.4 1 UNK 0.2507
32 H17 0.4972 -0.5040 0.3202 H 1 UNK 0.2044
33 C8 0.6893 -2.0820 1.5971 C.3 1 UNK 0.0100
34 H18 0.1884 -1.8264 2.5074 H 1 UNK 0.0868
35 H19 1.4986 -2.7457 1.8195 H 1 UNK 0.0868
36 C9 2.4149 -1.1841 0.1754 C.3 1 UNK 0.0719
37 H20 2.7092 -2.1955 0.3634 H 1 UNK 0.0934
38 H21 3.2090 -0.5265 0.4614 H 1 UNK 0.0934
39 C10 2.1182 -1.0078 -1.2852 C.2 1 UNK 0.3997
40 O2 2.7532 -0.1207 -1.9147 O.co2 1 UNK -0.2403
41 O3 1.2495 -1.7553 -1.8084 O.co2 1 UNK -0.2403
42 C11 3.1793 2.4181 0.3315 C.3 1 UNK 0.0719
43 H22 3.0620 3.1314 1.1204 H 1 UNK 0.0934
44 H23 3.4841 2.9209 -0.5625 H 1 UNK 0.0934
45 C12 4.2228 1.4113 0.7195 C.2 1 UNK 0.3997
46 O4 4.3888 1.1737 1.9454 O.co2 1 UNK -0.2403
47 O5 4.8793 0.8562 -0.2011 O.co2 1 UNK -0.2403
48 C13 -2.2022 1.9077 -1.0018 C.3 1 UNK 0.0719
49 H24 -1.9611 2.9211 -1.2462 H 1 UNK 0.0934
50 H25 -2.6616 1.4323 -1.8431 H 1 UNK 0.0934
51 C14 -3.1534 1.8922 0.1594 C.2 1 UNK 0.3997
52 O6 -4.1804 1.1678 0.0723 O.co2 1 UNK -0.2403
53 O7 -2.8742 2.6030 1.1614 O.co2 1 UNK -0.2403
54 C15 -0.2956 -2.7706 0.6318 C.3 1 UNK 0.0100
55 H26 -0.3265 -3.8144 0.8650 H 1 UNK 0.0868
56 H27 0.0375 -2.6198 -0.3738 H 1 UNK 0.0868
@<TRIPOS>BOND
1 2 1 ar
2 4 2 1
3 2 3 ar
4 7 4 1
5 7 54 1
6 36 39 1
7 39 41 ar
8 39 40 ar
9 31 36 1
10 31 28 1
11 15 48 1
12 12 15 1
13 48 51 1
14 51 53 ar
15 51 52 ar
16 45 47 ar
17 42 45 1
18 45 46 ar
19 23 42 1
20 23 20 1
21 28 25 1
22 25 23 1
23 54 33 1
24 33 31 1
25 9 12 1
26 9 7 1
27 20 17 1
28 17 15 1
29 4 6 1
30 4 5 1
31 7 8 1
32 36 38 1
33 36 37 1
34 31 32 1
35 15 16 1
36 48 50 1
37 48 49 1
38 42 44 1
39 42 43 1
40 23 24 1
41 28 30 1
42 28 29 1
43 25 27 1
44 25 26 1
45 54 56 1
46 54 55 1
47 33 35 1
48 33 34 1
49 12 14 1
50 12 13 1
51 9 11 1
52 9 10 1
53 20 22 1
54 20 21 1
55 17 19 1
56 17 18 1
@<TRIPOS>MOLECULE
FDBD01702
28 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I 0.1226 -3.2057 -0.7012 I 1 UNK -0.0411
2 I1 -3.1638 1.8695 0.1536 I 1 UNK -0.0423
3 I2 2.9204 2.1990 -0.2388 I 1 UNK -0.0412
4 O -3.0412 -1.4706 -1.3425 O.2 1 UNK -0.2701
5 O1 -0.1076 3.4759 1.4052 O.co2 1 UNK -0.5446
6 O2 -0.2757 3.9432 -0.8128 O.co2 1 UNK -0.5446
7 O3 3.0859 -1.4928 1.6116 O.2 1 UNK -0.2758
8 N 2.4365 -0.9667 -0.5912 N.am 1 UNK -0.2840
9 N1 -2.8667 -1.7748 0.9496 N.am 1 UNK -0.3144
10 C -1.2133 -0.4689 -0.2685 C.ar 1 UNK 0.0653
11 C1 1.1940 -0.3375 -0.4261 C.ar 1 UNK 0.0613
12 C2 0.0223 -1.0944 -0.4345 C.ar 1 UNK 0.0487
13 C3 -0.1056 1.6704 -0.0854 C.ar 1 UNK 0.0261
14 C4 -1.2772 0.9135 -0.0938 C.ar 1 UNK 0.0364
15 C5 1.1300 1.0449 -0.2517 C.ar 1 UNK 0.0454
16 C6 -2.4427 -1.2635 -0.2776 C.2 1 UNK 0.2459
17 C7 -0.1722 3.1213 0.0963 C.2 1 UNK 0.0737
18 C8 3.2744 -1.4842 0.3994 C.2 1 UNK 0.2141
19 C9 -4.0462 -2.5964 1.0999 C.3 1 UNK 0.0004
20 C10 4.5263 -2.0823 -0.1916 C.3 1 UNK 0.0125
21 H 2.7571 -1.0543 -1.5179 H 1 UNK 0.1549
22 H1 -2.3364 -1.5656 1.7523 H 1 UNK 0.1487
23 H2 -4.5099 -2.7328 0.1453 H 1 UNK 0.0426
24 H3 -4.7332 -2.1159 1.7647 H 1 UNK 0.0426
25 H4 -3.7687 -3.5488 1.5010 H 1 UNK 0.0426
26 H5 5.1425 -2.4677 0.5937 H 1 UNK 0.0323
27 H6 5.0628 -1.3281 -0.7285 H 1 UNK 0.0323
28 H7 4.2618 -2.8755 -0.8593 H 1 UNK 0.0323
@<TRIPOS>BOND
1 1 12 1
2 2 14 1
3 3 15 1
4 4 16 2
5 5 17 ar
6 6 17 ar
7 7 18 2
8 8 11 1
9 8 18 am
10 9 16 am
11 9 19 1
12 10 12 ar
13 10 14 ar
14 10 16 1
15 11 12 ar
16 11 15 ar
17 13 14 ar
18 13 15 ar
19 13 17 1
20 18 20 1
21 8 21 1
22 9 22 1
23 19 23 1
24 19 24 1
25 19 25 1
26 20 26 1
27 20 27 1
28 20 28 1
@<TRIPOS>MOLECULE
FDBD01703
57 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I -2.9336 -1.6489 -1.0025 I 1 UNK -0.0411
2 I1 2.9561 -1.5564 0.5964 I 1 UNK -0.0411
3 I2 -0.1518 3.6753 0.0917 I 1 UNK -0.0422
4 O 5.7540 0.9654 -1.1509 O.3 1 UNK -0.3880
5 O1 -5.8746 0.4888 0.9967 O.3 1 UNK -0.3880
6 O2 1.9188 -4.8191 -2.6269 O.3 1 UNK -0.3934
7 O3 2.5347 1.8744 1.8104 O.2 1 UNK -0.2701
8 O4 -2.7251 1.9135 -1.8334 O.2 1 UNK -0.2701
9 O5 -0.2365 -4.6689 0.8902 O.2 1 UNK -0.2727
10 O6 7.9367 1.6139 0.4477 O.3 1 UNK -0.3924
11 O7 -8.0973 1.1725 -0.5305 O.3 1 UNK -0.3924
12 O8 -0.9725 -3.7030 3.1582 O.3 1 UNK -0.3858
13 N 0.0435 -2.6335 -0.2623 N.am 1 UNK -0.2654
14 N1 3.1529 1.9990 -0.4210 N.am 1 UNK -0.3088
15 N2 -3.3501 1.7578 0.3950 N.am 1 UNK -0.3088
16 C 0.0004 -1.2339 -0.1844 C.ar 1 UNK 0.0642
17 C1 1.1019 0.8725 0.2478 C.ar 1 UNK 0.0654
18 C2 -1.2298 0.8359 -0.3839 C.ar 1 UNK 0.0654
19 C3 -1.1869 -0.5561 -0.4614 C.ar 1 UNK 0.0489
20 C4 1.1448 -0.5195 0.1701 C.ar 1 UNK 0.0489
21 C5 0.4012 -3.3087 -1.5435 C.3 1 UNK 0.0431
22 C6 -0.0854 1.5502 -0.0292 C.ar 1 UNK 0.0397
23 C7 4.3873 2.7212 -0.2128 C.3 1 UNK 0.0401
24 C8 -4.6214 2.4178 0.2624 C.3 1 UNK 0.0401
25 C9 2.3031 1.6220 0.6197 C.2 1 UNK 0.2462
26 C10 -2.4940 1.5574 -0.6808 C.2 1 UNK 0.2462
27 C11 5.5870 1.7993 -0.0036 C.3 1 UNK 0.0936
28 C12 -5.7625 1.4520 -0.0516 C.3 1 UNK 0.0936
29 C13 -0.2553 -3.4345 0.8878 C.2 1 UNK 0.2454
30 C14 1.6404 -4.1718 -1.3921 C.3 1 UNK 0.0603
31 C15 6.8892 2.5559 0.2382 C.3 1 UNK 0.0716
32 C16 -7.1095 2.1487 -0.2147 C.3 1 UNK 0.0716
33 C17 -0.6654 -2.7392 2.1733 C.3 1 UNK 0.1207
34 H 4.9328 0.4769 -1.3178 H 1 UNK 0.2099
35 H1 -5.0243 0.0366 1.1126 H 1 UNK 0.2099
36 H2 2.7107 -5.3711 -2.5313 H 1 UNK 0.2095
37 H3 8.7698 2.0859 0.6025 H 1 UNK 0.2095
38 H4 -8.9584 1.6063 -0.6363 H 1 UNK 0.2095
39 H5 -1.2341 -3.2555 3.9781 H 1 UNK 0.2100
40 H6 2.8991 1.7614 -1.3421 H 1 UNK 0.1491
41 H7 -3.0757 1.4352 1.2837 H 1 UNK 0.1491
42 H8 0.5857 -2.5637 -2.2891 H 1 UNK 0.0491
43 H9 -0.4142 -3.9402 -1.8285 H 1 UNK 0.0491
44 H10 4.2783 3.3414 0.6523 H 1 UNK 0.0488
45 H11 4.5750 3.2974 -1.0946 H 1 UNK 0.0488
46 H12 -4.5531 3.1345 -0.5292 H 1 UNK 0.0488
47 H13 -4.8421 2.8813 1.2012 H 1 UNK 0.0488
48 H14 5.3794 1.2213 0.8726 H 1 UNK 0.0632
49 H15 -5.5219 0.9874 -0.9850 H 1 UNK 0.0632
50 H16 2.4717 -3.5575 -1.1157 H 1 UNK 0.0573
51 H17 1.4733 -4.9070 -0.6329 H 1 UNK 0.0573
52 H18 7.1161 3.1621 -0.6138 H 1 UNK 0.0583
53 H19 6.7893 3.1849 1.0980 H 1 UNK 0.0583
54 H20 -7.3713 2.6428 0.6975 H 1 UNK 0.0583
55 H21 -7.0508 2.8730 -1.0001 H 1 UNK 0.0583
56 H22 0.1393 -2.1233 2.5170 H 1 UNK 0.0654
57 H23 -1.5279 -2.1334 1.9890 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 19 1
2 2 20 1
3 3 22 1
4 4 27 1
5 5 28 1
6 6 30 1
7 7 25 2
8 8 26 2
9 9 29 2
10 10 31 1
11 11 32 1
12 12 33 1
13 13 16 1
14 13 21 1
15 13 29 am
16 14 23 1
17 14 25 am
18 15 24 1
19 15 26 am
20 16 19 ar
21 16 20 ar
22 17 20 ar
23 17 22 ar
24 17 25 1
25 18 19 ar
26 18 22 ar
27 18 26 1
28 21 30 1
29 23 27 1
30 24 28 1
31 27 31 1
32 28 32 1
33 29 33 1
34 4 34 1
35 5 35 1
36 6 36 1
37 10 37 1
38 11 38 1
39 12 39 1
40 14 40 1
41 15 41 1
42 21 42 1
43 21 43 1
44 23 44 1
45 23 45 1
46 24 46 1
47 24 47 1
48 27 48 1
49 28 49 1
50 30 50 1
51 30 51 1
52 31 52 1
53 31 53 1
54 32 54 1
55 32 55 1
56 33 56 1
57 33 57 1
@<TRIPOS>MOLECULE
FDBD01704
56 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I -2.2954 1.3499 0.8995 I 1 UNK -0.0411
2 I1 3.7801 1.3370 0.3133 I 1 UNK -0.0411
3 I2 0.7224 -3.9444 0.5155 I 1 UNK -0.0422
4 O -1.2845 4.3315 -0.1354 O.3 1 UNK -0.3880
5 O1 -2.0761 4.5003 -2.7971 O.3 1 UNK -0.3924
6 O2 -4.8197 -0.9318 -1.4779 O.3 1 UNK -0.3880
7 O3 0.9481 4.3652 1.8751 O.2 1 UNK -0.2756
8 O4 -2.1698 -2.1726 1.8979 O.2 1 UNK -0.2701
9 O5 3.8324 -2.1865 1.3197 O.2 1 UNK -0.2701
10 O6 -7.2565 -1.6101 -0.3192 O.3 1 UNK -0.3924
11 O7 5.7608 -1.1080 -2.5552 O.3 1 UNK -0.3935
12 N 0.7461 2.3765 0.6224 N.am 1 UNK -0.2671
13 N1 -2.4118 -2.1164 -0.4082 N.am 1 UNK -0.3088
14 N2 3.6010 -2.1654 -0.9874 N.am 1 UNK -0.3091
15 C 0.7222 3.1040 -0.6803 C.3 1 UNK 0.0480
16 C1 0.7408 0.9741 0.5981 C.ar 1 UNK 0.0641
17 C2 -0.6893 3.4870 -1.1212 C.3 1 UNK 0.0943
18 C3 -0.4644 0.2794 0.7013 C.ar 1 UNK 0.0489
19 C4 -0.4698 -1.1152 0.6772 C.ar 1 UNK 0.0654
20 C5 1.9406 0.2741 0.4707 C.ar 1 UNK 0.0489
21 C6 1.9352 -1.1205 0.4464 C.ar 1 UNK 0.0654
22 C7 0.7300 -1.8151 0.5498 C.ar 1 UNK 0.0397
23 C8 -0.7219 4.2119 -2.4629 C.3 1 UNK 0.0716
24 C9 0.8639 3.1352 1.8333 C.2 1 UNK 0.2168
25 C10 -3.6757 -2.8011 -0.4642 C.3 1 UNK 0.0401
26 C11 -1.7534 -1.8549 0.7870 C.2 1 UNK 0.2462
27 C12 -4.8698 -1.8516 -0.3867 C.3 1 UNK 0.0936
28 C13 3.1944 -1.8546 0.3109 C.2 1 UNK 0.2462
29 C14 0.8478 2.3834 3.1445 C.3 1 UNK 0.0127
30 C15 -6.2128 -2.5737 -0.4238 C.3 1 UNK 0.0716
31 C16 4.8066 -2.9053 -1.2835 C.3 1 UNK 0.0351
32 C17 5.9985 -1.9822 -1.4596 C.3 1 UNK 0.0597
33 H -1.2711 3.8835 0.7248 H 1 UNK 0.2099
34 H1 -2.1075 4.9618 -3.6497 H 1 UNK 0.2095
35 H2 -3.9700 -0.4640 -1.4677 H 1 UNK 0.2099
36 H3 -8.1155 -2.0601 -0.3419 H 1 UNK 0.2095
37 H4 6.5219 -0.5175 -2.6687 H 1 UNK 0.2095
38 H5 -1.9967 -1.8212 -1.2507 H 1 UNK 0.1491
39 H6 3.0391 -1.8660 -1.7383 H 1 UNK 0.1491
40 H7 1.1555 2.4757 -1.4302 H 1 UNK 0.0495
41 H8 1.2757 4.0107 -0.5521 H 1 UNK 0.0495
42 H9 -1.2338 2.5727 -1.2325 H 1 UNK 0.0632
43 H10 -0.1670 5.1241 -2.3922 H 1 UNK 0.0583
44 H11 -0.2846 3.5948 -3.2198 H 1 UNK 0.0583
45 H12 -3.7299 -3.4856 0.3564 H 1 UNK 0.0488
46 H13 -3.7266 -3.3049 -1.4068 H 1 UNK 0.0488
47 H14 -4.7984 -1.3463 0.5538 H 1 UNK 0.0632
48 H15 0.9435 3.0764 3.9542 H 1 UNK 0.0323
49 H16 1.6636 1.6914 3.1689 H 1 UNK 0.0323
50 H17 -0.0751 1.8502 3.2386 H 1 UNK 0.0323
51 H18 -6.3081 -3.1081 -1.3459 H 1 UNK 0.0583
52 H19 -6.2752 -3.2662 0.3895 H 1 UNK 0.0583
53 H20 4.6606 -3.4603 -2.1866 H 1 UNK 0.0485
54 H21 5.0084 -3.5600 -0.4615 H 1 UNK 0.0485
55 H22 6.1396 -1.4073 -0.5683 H 1 UNK 0.0573
56 H23 6.8760 -2.5639 -1.6504 H 1 UNK 0.0573
@<TRIPOS>BOND
1 1 18 1
2 2 20 1
3 3 22 1
4 4 17 1
5 5 23 1
6 6 27 1
7 7 24 2
8 8 26 2
9 9 28 2
10 10 30 1
11 11 32 1
12 12 15 1
13 12 16 1
14 12 24 am
15 13 25 1
16 13 26 am
17 14 28 am
18 14 31 1
19 15 17 1
20 16 18 ar
21 16 20 ar
22 17 23 1
23 18 19 ar
24 19 22 ar
25 19 26 1
26 20 21 ar
27 21 22 ar
28 21 28 1
29 24 29 1
30 25 27 1
31 27 30 1
32 31 32 1
33 4 33 1
34 5 34 1
35 6 35 1
36 10 36 1
37 11 37 1
38 13 38 1
39 14 39 1
40 15 40 1
41 15 41 1
42 17 42 1
43 23 43 1
44 23 44 1
45 25 45 1
46 25 46 1
47 27 47 1
48 29 48 1
49 29 49 1
50 29 50 1
51 30 51 1
52 30 52 1
53 31 53 1
54 31 54 1
55 32 55 1
56 32 56 1
@<TRIPOS>MOLECULE
FDBD01705
68 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -0.0519 3.3639 -0.4600 C.2 1 UNK -0.0379
2 H -0.8996 3.9525 -0.4690 H 1 UNK 0.0638
3 C1 1.2673 3.9956 -0.6676 C.2 1 UNK 0.0379
4 N 1.3873 5.2581 -0.8348 N.2 1 UNK -0.3711
5 C2 2.7343 5.7408 -1.0265 C.3 1 UNK 0.0158
6 H1 2.8555 6.6697 -0.5094 H 1 UNK 0.0485
7 H2 3.4279 5.0229 -0.6413 H 1 UNK 0.0485
8 C3 2.9988 5.9539 -2.5287 C.3 1 UNK -0.0475
9 H3 2.3050 6.6711 -2.9148 H 1 UNK 0.0247
10 H4 3.9972 6.3128 -2.6677 H 1 UNK 0.0247
11 H5 2.8780 5.0258 -3.0473 H 1 UNK 0.0247
12 C4 0.1582 6.0149 -0.8064 C.3 1 UNK 0.0158
13 H6 0.2009 6.7892 -1.5436 H 1 UNK 0.0485
14 H7 -0.6651 5.3647 -1.0167 H 1 UNK 0.0485
15 C5 -0.0293 6.6450 0.5863 C.3 1 UNK -0.0475
16 H8 0.7942 7.2947 0.7976 H 1 UNK 0.0247
17 H9 -0.9401 7.2062 0.6042 H 1 UNK 0.0247
18 H10 -0.0722 5.8718 1.3247 H 1 UNK 0.0247
19 C6 2.4413 3.0992 -0.6734 C.2 1 UNK -0.0379
20 H11 3.3797 3.4976 -0.8339 H 1 UNK 0.0638
21 C7 2.3151 1.7841 -0.4754 C.2 1 UNK -0.0521
22 H12 3.1589 1.1902 -0.4925 H 1 UNK 0.0624
23 C8 1.0018 1.1587 -0.2330 C.2 1 UNK -0.0166
24 C9 0.9181 -0.1599 -0.0058 C.2 1 UNK -0.0016
25 C10 2.1827 -0.9874 0.0338 C.ar 1 UNK 0.0125
26 C11 3.1488 -0.8204 1.0335 C.ar 1 UNK 0.1274
27 S 2.8882 0.3089 2.3790 S.3 1 UNK 0.1402
28 O 1.4744 0.4775 2.6535 O.2 1 UNK -0.1397
29 O1 3.5239 -0.2292 3.5657 O.2 1 UNK -0.1397
30 O2 3.4954 1.6056 2.0758 O.3 1 UNK -0.0426
31 C12 4.3488 -1.5325 0.9603 C.ar 1 UNK -0.0318
32 H13 5.0940 -1.3542 1.6516 H 1 UNK 0.0638
33 C13 4.5457 -2.4841 -0.0429 C.ar 1 UNK -0.0324
34 H14 5.4300 -3.0142 -0.0876 H 1 UNK 0.0638
35 C14 3.5414 -2.7155 -0.9852 C.ar 1 UNK 0.1203
36 S1 3.7710 -3.9362 -2.2434 S.3 1 UNK 0.1397
37 O3 2.4845 -4.4853 -2.6253 O.2 1 UNK -0.1397
38 O4 4.3969 -3.3216 -3.3976 O.2 1 UNK -0.1397
39 O5 4.6278 -5.0100 -1.7353 O.3 1 UNK -0.0427
40 C15 2.3734 -1.9508 -0.9598 C.ar 1 UNK -0.0246
41 H15 1.6475 -2.0980 -1.6784 H 1 UNK 0.0644
42 C16 -0.3909 -0.8878 0.2178 C.ar 1 UNK -0.0166
43 C17 -0.3627 -2.2566 0.5001 C.ar 1 UNK -0.0522
44 H16 0.5430 -2.7488 0.5495 H 1 UNK 0.0624
45 C18 -1.5466 -2.9655 0.7160 C.ar 1 UNK -0.0401
46 H17 -1.5088 -3.9754 0.9251 H 1 UNK 0.0636
47 C19 -2.7826 -2.3153 0.6505 C.ar 1 UNK 0.0297
48 N1 -3.9320 -3.0016 0.8561 N.pl3 1 UNK -0.3304
49 C20 -3.8981 -4.4173 1.1788 C.3 1 UNK 0.0093
50 H18 -3.0005 -4.6378 1.7179 H 1 UNK 0.0461
51 H19 -4.7472 -4.6659 1.7806 H 1 UNK 0.0461
52 C21 -3.9310 -5.2435 -0.1206 C.3 1 UNK -0.0494
53 H20 -3.0824 -4.9948 -0.7230 H 1 UNK 0.0245
54 H21 -3.9052 -6.2860 0.1189 H 1 UNK 0.0245
55 H22 -4.8283 -5.0237 -0.6604 H 1 UNK 0.0245
56 C22 -5.2145 -2.3211 0.8167 C.3 1 UNK 0.0093
57 H23 -5.9029 -2.8218 1.4650 H 1 UNK 0.0461
58 H24 -5.0906 -1.3086 1.1397 H 1 UNK 0.0461
59 C23 -5.7627 -2.3368 -0.6225 C.3 1 UNK -0.0494
60 H25 -5.8863 -3.3492 -0.9461 H 1 UNK 0.0245
61 H26 -6.7078 -1.8358 -0.6497 H 1 UNK 0.0245
62 H27 -5.0749 -1.8363 -1.2716 H 1 UNK 0.0245
63 C24 -2.8140 -0.9462 0.3684 C.ar 1 UNK -0.0401
64 H28 -3.7196 -0.4539 0.3186 H 1 UNK 0.0636
65 C25 -1.6280 -0.2403 0.1535 C.ar 1 UNK -0.0522
66 H29 -1.6655 0.7697 -0.0549 H 1 UNK 0.0624
67 C26 -0.1731 2.0483 -0.2609 C.2 1 UNK -0.0521
68 H30 -1.1129 1.6448 -0.1232 H 1 UNK 0.0624
@<TRIPOS>BOND
1 1 67 2
2 1 3 1
3 67 23 1
4 23 21 1
5 23 24 2
6 21 19 2
7 19 3 1
8 3 4 2
9 4 12 1
10 4 5 1
11 24 42 1
12 24 25 1
13 42 65 ar
14 42 43 ar
15 25 40 ar
16 25 26 ar
17 65 63 ar
18 63 47 ar
19 47 45 ar
20 47 48 1
21 45 43 ar
22 40 35 ar
23 35 33 ar
24 35 36 1
25 33 31 ar
26 31 26 ar
27 26 27 1
28 12 15 1
29 5 8 1
30 48 56 1
31 48 49 1
32 56 59 1
33 49 52 1
34 27 30 1
35 27 29 2
36 27 28 2
37 36 39 1
38 36 38 2
39 36 37 2
40 1 2 1
41 67 68 1
42 21 22 1
43 19 20 1
44 65 66 1
45 63 64 1
46 45 46 1
47 43 44 1
48 40 41 1
49 33 34 1
50 31 32 1
51 12 14 1
52 12 13 1
53 5 7 1
54 5 6 1
55 56 58 1
56 56 57 1
57 49 51 1
58 49 50 1
59 52 55 1
60 52 54 1
61 52 53 1
62 59 62 1
63 59 61 1
64 59 60 1
65 15 18 1
66 15 17 1
67 15 16 1
68 8 11 1
69 8 10 1
70 8 9 1
@<TRIPOS>MOLECULE
FDBD01706
41 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br -5.4830 -3.8731 -0.5777 Br 1 UNK -0.0497
2 C -3.7707 -3.2301 -0.2532 C.ar 1 UNK 0.0255
3 C1 -2.6669 -4.0670 -0.4596 C.ar 1 UNK -0.0359
4 C2 -2.8587 -5.4842 -1.0199 C.3 1 UNK -0.0386
5 H -2.3214 -5.5796 -1.9403 H 1 UNK 0.0278
6 H1 -2.4888 -6.1994 -0.3152 H 1 UNK 0.0278
7 H2 -3.8995 -5.6609 -1.1945 H 1 UNK 0.0278
8 C3 -1.3852 -3.6001 -0.1495 C.ar 1 UNK -0.0531
9 H3 -0.5668 -4.2056 -0.3189 H 1 UNK 0.0624
10 C4 -1.2004 -2.3224 0.3874 C.ar 1 UNK -0.0287
11 C5 0.2065 -1.8757 0.8101 C.3 1 UNK -0.0379
12 H4 0.5780 -2.5352 1.5664 H 1 UNK 0.0278
13 H5 0.8588 -1.9018 -0.0377 H 1 UNK 0.0278
14 H6 0.1632 -0.8787 1.1962 H 1 UNK 0.0278
15 C6 -2.3038 -1.4742 0.5405 C.ar 1 UNK 0.0405
16 N -2.1174 -0.1622 1.0486 N.am 1 UNK -0.2806
17 H7 -2.4907 0.0789 1.9271 H 1 UNK 0.1550
18 C7 -1.4314 0.7590 0.3358 C.2 1 UNK 0.2624
19 C8 -1.2473 2.1379 0.9177 C.3 1 UNK 0.0474
20 H8 -1.0409 2.0540 1.9643 H 1 UNK 0.0913
21 H9 -2.1409 2.7076 0.7699 H 1 UNK 0.0913
22 N1 -0.1122 2.8206 0.2490 N.4 1 UNK 0.2578
23 H10 -0.2092 2.5654 -0.7338 H 1 UNK 0.2050
24 C9 1.2203 2.2948 0.6340 C.3 1 UNK 0.0725
25 H11 1.5414 2.7709 1.5368 H 1 UNK 0.0934
26 H12 1.1545 1.2380 0.7883 H 1 UNK 0.0934
27 C10 2.2144 2.5795 -0.4598 C.2 1 UNK 0.3997
28 O 1.8771 2.5788 -1.6344 O.co2 1 UNK -0.2403
29 O1 3.4678 2.8157 -0.0575 O.co2 1 UNK -0.2403
30 C11 -0.2066 4.3012 0.2431 C.3 1 UNK 0.0725
31 H13 -0.4564 4.6413 1.2264 H 1 UNK 0.0934
32 H14 0.7337 4.7151 -0.0559 H 1 UNK 0.0934
33 C12 -1.2799 4.7467 -0.7239 C.2 1 UNK 0.3997
34 O2 -1.7410 3.9745 -1.5489 O.co2 1 UNK -0.2403
35 O3 -1.7144 6.0123 -0.6767 O.co2 1 UNK -0.2403
36 O4 -0.9689 0.5221 -0.7691 O.2 1 UNK -0.2696
37 C13 -3.5886 -1.9154 0.1972 C.ar 1 UNK -0.0148
38 C14 -4.7945 -0.9678 0.3035 C.3 1 UNK -0.0369
39 H15 -5.2431 -0.8519 -0.6610 H 1 UNK 0.0278
40 H16 -5.5116 -1.3780 0.9835 H 1 UNK 0.0278
41 H17 -4.4681 -0.0140 0.6620 H 1 UNK 0.0278
@<TRIPOS>BOND
1 2 1 1
2 18 36 2
3 27 29 ar
4 33 35 ar
5 27 28 ar
6 33 34 ar
7 22 19 1
8 22 30 1
9 24 22 1
10 16 15 1
11 18 16 am
12 15 37 ar
13 15 10 ar
14 19 18 1
15 37 2 ar
16 37 38 1
17 10 8 ar
18 10 11 1
19 2 3 ar
20 8 3 ar
21 3 4 1
22 30 33 1
23 24 27 1
24 22 23 1
25 16 17 1
26 19 21 1
27 19 20 1
28 8 9 1
29 30 32 1
30 30 31 1
31 24 26 1
32 24 25 1
33 38 41 1
34 38 40 1
35 38 39 1
36 11 14 1
37 11 13 1
38 11 12 1
39 4 7 1
40 4 6 1
41 4 5 1
@<TRIPOS>MOLECULE
FDBD01707
11 10 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P -3.3971 0.0042 0.0366 P.3 1 UNK 0.1154
2 O -3.4674 -1.2216 -0.9890 O.3 1 UNK -0.3572
3 O1 -4.6279 -0.0798 1.0553 O.3 1 UNK -0.3572
4 O2 -3.4625 1.2872 -0.7181 O.2 1 UNK -0.4603
5 C -1.8268 -0.0745 0.9715 C.3 1 UNK 0.0550
6 H -1.7771 0.7438 1.6591 H 1 UNK 0.0418
7 H1 -1.7791 -0.9959 1.5134 H 1 UNK 0.0418
8 P1 -0.4232 0.0205 -0.1976 P.3 1 UNK 0.1154
9 O3 -0.5013 -1.2050 -1.2230 O.3 1 UNK -0.3572
10 O4 0.9527 -0.0499 0.6157 O.3 1 UNK -0.3572
11 O5 -0.4905 1.3038 -0.9517 O.2 1 UNK -0.4603
@<TRIPOS>BOND
1 1 5 1
2 1 4 2
3 1 3 1
4 1 2 1
5 5 8 1
6 8 11 2
7 8 10 1
8 8 9 1
9 5 7 1
10 5 6 1
@<TRIPOS>MOLECULE
FDBD01709
138 141 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -1.7358 0.6995 1.0383 C.3 1 UNK 0.0013
2 C1 -1.8472 0.0215 -0.3433 C.3 1 UNK 0.1034
3 N -0.6776 -0.8099 -0.5637 N.am 1 UNK -0.3024
4 C2 -3.1104 -0.7902 -0.4327 C.2 1 UNK 0.2343
5 O -3.0593 -2.0013 -0.5768 O.2 1 UNK -0.2738
6 C3 0.4665 -0.2263 -0.9689 C.2 1 UNK 0.2308
7 N1 -4.2613 -0.0956 -0.3403 N.am 1 UNK -0.3024
8 C4 -5.5341 -0.7933 -0.3654 C.3 1 UNK 0.1002
9 C5 -6.6518 0.2067 -0.2720 C.2 1 UNK 0.2340
10 C6 -5.6287 -1.7611 0.8320 C.3 1 UNK -0.0169
11 C7 -6.7498 -2.7906 0.5973 C.3 1 UNK -0.0044
12 S -8.0994 -2.4023 1.7498 S.3 1 UNK -0.1641
13 C8 -9.2671 -3.6849 1.2097 C.3 1 UNK -0.0181
14 N2 -7.8913 -0.2727 -0.4852 N.am 1 UNK -0.3021
15 O1 -6.4158 1.3770 -0.0139 O.2 1 UNK -0.2738
16 C9 -9.0226 0.6248 -0.3493 C.3 1 UNK 0.1045
17 C10 -10.2965 -0.1544 -0.1922 C.2 1 UNK 0.2343
18 N3 -11.3648 0.5417 0.2436 N.am 1 UNK -0.3022
19 O2 -10.3213 -1.3476 -0.4483 O.2 1 UNK -0.2738
20 C11 -9.1159 1.5714 -1.5608 C.3 1 UNK 0.0138
21 C12 -9.7651 2.8546 -1.1327 C.2 1 UNK 0.0440
22 O3 -9.0384 3.7332 -0.5968 O.co2 1 UNK -0.5497
23 O4 -11.0000 2.9918 -1.3430 O.co2 1 UNK -0.5497
24 C13 -12.6324 -0.1422 0.4237 C.3 1 UNK 0.1031
25 C14 -13.5777 0.7474 1.1835 C.2 1 UNK 0.2311
26 C15 -13.2078 -0.5535 -0.9466 C.3 1 UNK -0.0007
27 C16 -14.0741 -1.7938 -0.7670 C.ar 1 UNK -0.0451
28 N4 -13.1944 1.1140 2.4195 N.am 1 UNK -0.3278
29 O5 -14.6345 1.1086 0.6907 O.2 1 UNK -0.2740
30 C17 -15.4593 -1.6679 -0.6321 C.ar 1 UNK -0.0585
31 C18 -16.2488 -2.8071 -0.4560 C.ar 1 UNK -0.0615
32 C19 -15.6540 -4.0711 -0.4176 C.ar 1 UNK -0.0617
33 C20 -14.2698 -4.1965 -0.5597 C.ar 1 UNK -0.0615
34 C21 -13.4793 -3.0576 -0.7361 C.ar 1 UNK -0.0585
35 C22 1.6517 -1.1317 -1.1322 C.3 1 UNK 0.0882
36 N5 2.8163 -0.5212 -0.5200 N.am 1 UNK -0.3052
37 C23 3.8977 -1.2844 -0.2750 C.2 1 UNK 0.2338
38 C24 5.0821 -0.5747 0.3164 C.3 1 UNK 0.1001
39 N6 6.0035 -1.5185 0.9247 N.am 1 UNK -0.3024
40 C25 -2.8716 1.7004 1.2237 C.3 1 UNK -0.0201
41 C26 -3.2009 2.7359 0.3537 C.3 1 UNK 0.0029
42 C27 -4.3043 3.3796 0.8967 C.3 1 UNK 0.0467
43 N7 -4.6227 2.7602 2.0484 N.4 1 UNK -0.3604
44 C28 -3.7772 1.7351 2.2886 C.3 1 UNK 0.0060
45 C29 -2.6233 3.1413 -0.8495 C.3 1 UNK -0.0523
46 C30 -3.2087 4.2384 -1.4919 C.3 1 UNK -0.0611
47 C31 -4.3253 4.8882 -0.9490 C.3 1 UNK -0.0598
48 C32 -4.8953 4.4709 0.2595 C.3 1 UNK -0.0378
49 O6 0.5769 0.9677 -1.1980 O.2 1 UNK -0.2741
50 O7 3.9469 -2.4825 -0.5039 O.2 1 UNK -0.2738
51 C33 5.7810 0.2639 -0.7719 C.3 1 UNK -0.0169
52 C34 5.1041 1.6429 -0.8753 C.3 1 UNK -0.0044
53 S1 3.9808 1.6179 -2.3036 S.3 1 UNK -0.1641
54 C35 2.9768 3.0623 -1.8497 C.3 1 UNK -0.0181
55 C36 7.0510 -1.0503 1.6314 C.2 1 UNK 0.2343
56 C37 7.9441 -2.0890 2.2496 C.3 1 UNK 0.1035
57 C38 9.2446 -1.4754 2.8124 C.3 1 UNK -0.0007
58 O8 7.2895 0.1382 1.7780 O.2 1 UNK -0.2738
59 N8 8.2417 -3.1171 1.2677 N.am 1 UNK -0.2991
60 C39 8.7641 -4.2887 1.6776 C.2 1 UNK 0.2621
61 C40 10.2812 -1.3531 1.6991 C.3 1 UNK -0.0449
62 C41 11.3043 -2.2987 1.5999 C.3 1 UNK -0.0550
63 C42 12.2200 -2.2230 0.5476 C.3 1 UNK -0.0169
64 C43 12.1274 -1.1987 -0.4016 C.3 1 UNK 0.1547
65 C44 11.1249 -0.2340 -0.2717 C.3 1 UNK -0.0169
66 C45 10.2055 -0.3058 0.7779 C.3 1 UNK -0.0550
67 O9 13.0174 -1.1197 -1.4763 O.3 1 UNK -0.3605
68 S2 14.0748 -2.3644 -1.6596 S.3 1 UNK 0.0425
69 O10 14.9592 -2.4458 -0.4985 O.3 1 UNK -0.2589
70 O11 14.8747 -2.1322 -2.8461 O.2 1 UNK -0.3360
71 O12 13.3503 -3.6119 -1.8110 O.2 1 UNK -0.3360
72 O13 8.9888 -4.5547 2.8478 O.2 1 UNK -0.2696
73 C46 9.0765 -5.2872 0.5978 C.3 1 UNK 0.0583
74 N9 9.7089 -6.4887 1.1623 N.4 1 UNK 0.2276
75 C47 7.7937 -5.6927 -0.1533 C.3 1 UNK 0.0385
76 C48 7.4083 -4.6127 -1.1225 C.2 1 UNK 0.0476
77 O14 8.0631 -4.5160 -2.1945 O.co2 1 UNK -0.5496
78 O15 6.4442 -3.8623 -0.8166 O.co2 1 UNK -0.5496
79 H -1.7923 -0.0458 1.8039 H 1 UNK 0.0337
80 H1 -0.8005 1.2154 1.1010 H 1 UNK 0.0337
81 H2 -1.8895 0.7712 -1.1055 H 1 UNK 0.0598
82 H3 -0.7201 -1.7829 -0.4195 H 1 UNK 0.1495
83 H4 -4.2390 0.8850 -0.2558 H 1 UNK 0.1495
84 H5 -5.6105 -1.3465 -1.2781 H 1 UNK 0.0595
85 H6 -5.8409 -1.2041 1.7206 H 1 UNK 0.0296
86 H7 -4.6975 -2.2774 0.9377 H 1 UNK 0.0296
87 H8 -6.3833 -3.7784 0.7837 H 1 UNK 0.0377
88 H9 -7.0948 -2.7474 -0.4146 H 1 UNK 0.0377
89 H10 -10.1627 -3.6198 1.7916 H 1 UNK 0.0340
90 H11 -8.8242 -4.6497 1.3435 H 1 UNK 0.0340
91 H12 -9.5022 -3.5407 0.1759 H 1 UNK 0.0340
92 H13 -8.0278 -1.2167 -0.7293 H 1 UNK 0.1495
93 H14 -8.8764 1.2175 0.5295 H 1 UNK 0.0598
94 H15 -11.2864 1.5037 0.4377 H 1 UNK 0.1495
95 H16 -9.7018 1.1126 -2.3297 H 1 UNK 0.0348
96 H17 -8.1348 1.7721 -1.9377 H 1 UNK 0.0348
97 H18 -12.4882 -1.0362 0.9938 H 1 UNK 0.0598
98 H19 -12.4067 -0.7699 -1.6221 H 1 UNK 0.0336
99 H20 -13.7972 0.2451 -1.3463 H 1 UNK 0.0336
100 H21 -12.3338 0.8012 2.7811 H 1 UNK 0.1450
101 H22 -13.7744 1.6952 2.9627 H 1 UNK 0.1450
102 H23 -15.8986 -0.7346 -0.6625 H 1 UNK 0.0620
103 H24 -17.2716 -2.7151 -0.3542 H 1 UNK 0.0618
104 H25 -16.2373 -4.9120 -0.2843 H 1 UNK 0.0618
105 H26 -13.8310 -5.1302 -0.5344 H 1 UNK 0.0618
106 H27 -12.4571 -3.1500 -0.8434 H 1 UNK 0.0620
107 H28 1.8384 -1.2901 -2.1738 H 1 UNK 0.0558
108 H29 1.4510 -2.0699 -0.6584 H 1 UNK 0.0558
109 H30 2.8159 0.4355 -0.2875 H 1 UNK 0.1492
110 H31 4.7422 0.0820 1.0898 H 1 UNK 0.0595
111 H32 5.8645 -2.4877 0.8220 H 1 UNK 0.1495
112 H33 -5.3696 3.0190 2.6352 H 1 UNK 0.1653
113 H34 -3.7958 1.0996 3.1015 H 1 UNK 0.0810
114 H35 -1.8039 2.6558 -1.2468 H 1 UNK 0.0624
115 H36 -2.8104 4.5752 -2.3824 H 1 UNK 0.0618
116 H37 -4.7360 5.6912 -1.4506 H 1 UNK 0.0618
117 H38 -5.7166 4.9495 0.6614 H 1 UNK 0.0638
118 H39 5.7070 -0.2406 -1.7126 H 1 UNK 0.0296
119 H40 6.8116 0.3923 -0.5145 H 1 UNK 0.0296
120 H41 5.8463 2.4015 -1.0114 H 1 UNK 0.0377
121 H42 4.5586 1.8551 0.0204 H 1 UNK 0.0377
122 H43 2.2260 3.2232 -2.5949 H 1 UNK 0.0340
123 H44 3.6044 3.9263 -1.7834 H 1 UNK 0.0340
124 H45 2.5086 2.8881 -0.9035 H 1 UNK 0.0340
125 H46 7.4254 -2.5250 3.0777 H 1 UNK 0.0598
126 H47 9.6283 -2.1052 3.5876 H 1 UNK 0.0336
127 H48 9.0348 -0.5039 3.2086 H 1 UNK 0.0336
128 H49 8.0634 -2.9591 0.3125 H 1 UNK 0.1497
129 H50 11.3836 -3.0510 2.3018 H 1 UNK 0.0621
130 H51 12.9701 -2.9274 0.4696 H 1 UNK 0.0655
131 H52 11.0632 0.5365 -0.9555 H 1 UNK 0.0655
132 H53 9.4717 0.4137 0.8724 H 1 UNK 0.0621
133 H54 9.7560 -4.8238 -0.0866 H 1 UNK 0.0952
134 H55 9.0663 -6.9359 1.8161 H 1 UNK 0.2002
135 H56 10.5635 -6.2247 1.6525 H 1 UNK 0.2002
136 H57 9.9356 -7.1390 0.4099 H 1 UNK 0.2002
137 H58 7.0009 -5.8377 0.5505 H 1 UNK 0.0385
138 H59 7.9709 -6.6015 -0.6895 H 1 UNK 0.0385
@<TRIPOS>BOND
1 1 40 1
2 1 2 1
3 2 3 1
4 2 4 1
5 3 6 am
6 4 5 2
7 4 7 am
8 6 35 1
9 6 49 2
10 7 8 1
11 8 9 1
12 8 10 1
13 9 14 am
14 9 15 2
15 10 11 1
16 11 12 1
17 12 13 1
18 14 16 1
19 16 17 1
20 16 20 1
21 17 18 am
22 17 19 2
23 20 21 1
24 21 22 ar
25 21 23 ar
26 18 24 1
27 24 25 1
28 24 26 1
29 25 28 am
30 25 29 2
31 26 27 1
32 27 30 ar
33 27 34 ar
34 30 31 ar
35 31 32 ar
36 32 33 ar
37 33 34 ar
38 35 36 1
39 36 37 am
40 37 50 2
41 37 38 1
42 38 39 1
43 38 51 1
44 39 55 am
45 40 41 1
46 40 44 1
47 41 42 1
48 41 45 1
49 42 43 1
50 42 48 1
51 43 44 1
52 45 46 1
53 46 47 1
54 47 48 1
55 51 52 1
56 52 53 1
57 53 54 1
58 55 58 2
59 55 56 1
60 56 57 1
61 56 59 1
62 57 61 1
63 59 60 am
64 60 72 2
65 61 62 1
66 61 66 1
67 62 63 1
68 63 64 1
69 64 65 1
70 64 67 1
71 65 66 1
72 67 68 1
73 68 69 1
74 68 70 2
75 68 71 2
76 60 73 1
77 73 74 1
78 73 75 1
79 75 76 1
80 76 77 ar
81 76 78 ar
82 1 79 1
83 1 80 1
84 2 81 1
85 3 82 1
86 7 83 1
87 8 84 1
88 10 85 1
89 10 86 1
90 11 87 1
91 11 88 1
92 13 89 1
93 13 90 1
94 13 91 1
95 14 92 1
96 16 93 1
97 18 94 1
98 20 95 1
99 20 96 1
100 24 97 1
101 26 98 1
102 26 99 1
103 28 100 1
104 28 101 1
105 30 102 1
106 31 103 1
107 32 104 1
108 33 105 1
109 34 106 1
110 35 107 1
111 35 108 1
112 36 109 1
113 38 110 1
114 39 111 1
115 43 112 1
116 44 113 1
117 45 114 1
118 46 115 1
119 47 116 1
120 48 117 1
121 51 118 1
122 51 119 1
123 52 120 1
124 52 121 1
125 54 122 1
126 54 123 1
127 54 124 1
128 56 125 1
129 57 126 1
130 57 127 1
131 59 128 1
132 62 129 1
133 63 130 1
134 65 131 1
135 66 132 1
136 73 133 1
137 74 134 1
138 74 135 1
139 74 136 1
140 75 137 1
141 75 138 1
@<TRIPOS>MOLECULE
FDBD01710
61 64 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -8.6402 -2.2974 -0.8306 C.3 1 UNK -0.0372
2 H -9.2022 -2.8659 -1.5419 H 1 UNK 0.0255
3 H1 -9.1402 -2.3152 0.1152 H 1 UNK 0.0255
4 H2 -8.5547 -1.2862 -1.1698 H 1 UNK 0.0255
5 C1 -7.2354 -2.9087 -0.6800 C.3 1 UNK 0.0719
6 H3 -6.7147 -2.9050 -1.6147 H 1 UNK 0.0609
7 O -7.3721 -4.2673 -0.2234 O.3 1 UNK -0.3708
8 C2 -6.1018 -4.9191 -0.0379 C.3 1 UNK 0.0719
9 H4 -5.5751 -4.9296 -0.9692 H 1 UNK 0.0609
10 C3 -5.2559 -4.1674 1.0094 C.3 1 UNK 0.0396
11 H5 -5.6980 -4.2759 1.9778 H 1 UNK 0.0489
12 H6 -4.2657 -4.5725 1.0291 H 1 UNK 0.0489
13 N -5.2004 -2.7630 0.6491 N.pl3 1 UNK -0.3103
14 C4 -4.0083 -2.1309 0.5517 C.ar 1 UNK 0.1215
15 N1 -2.8682 -2.8150 0.7865 N.ar 1 UNK -0.2382
16 C5 -1.6573 -2.2324 0.6671 C.ar 1 UNK 0.0551
17 H7 -0.8060 -2.7880 0.8450 H 1 UNK 0.0852
18 C6 -1.5388 -0.8868 0.3058 C.ar 1 UNK 0.0859
19 N2 -0.3400 -0.2802 0.1660 N.2 1 UNK -0.2116
20 C7 0.7701 -0.8737 -0.0366 C.2 1 UNK 0.2205
21 O1 0.8402 -2.1162 -0.1489 O.2 1 UNK -0.4920
22 H8 1.6691 -2.5272 -0.2975 H 1 UNK 0.2937
23 C8 2.0502 -0.0747 -0.1570 C.ar 1 UNK 0.0398
24 C9 2.0983 1.3171 0.0029 C.ar 1 UNK -0.0305
25 C10 3.3136 1.9977 -0.1530 C.ar 1 UNK -0.0142
26 C11 3.4216 3.4729 -0.0323 C.ar 1 UNK -0.0174
27 C12 2.3893 4.3144 -0.4567 C.ar 1 UNK -0.0506
28 H9 1.5295 3.9094 -0.8589 H 1 UNK 0.0625
29 C13 2.5152 5.7007 -0.3393 C.ar 1 UNK -0.0190
30 H10 1.7459 6.3140 -0.6509 H 1 UNK 0.0654
31 C14 3.6782 6.2622 0.1983 C.ar 1 UNK 0.1300
32 O2 3.8276 7.6467 0.3190 O.3 1 UNK -0.4057
33 C15 2.7300 8.4714 -0.1025 C.3 1 UNK 0.5752
34 F 1.6168 8.1882 0.6276 F 1 UNK -0.1328
35 F1 3.0709 9.7725 0.0970 F 1 UNK -0.1328
36 F2 2.4707 8.2795 -1.4248 F 1 UNK -0.1328
37 C16 4.7100 5.4211 0.6221 C.ar 1 UNK -0.0190
38 H11 5.5716 5.8260 1.0206 H 1 UNK 0.0654
39 C17 4.5813 4.0347 0.5092 C.ar 1 UNK -0.0506
40 H12 5.3476 3.4212 0.8277 H 1 UNK 0.0625
41 C18 4.4803 1.2802 -0.4306 C.ar 1 UNK -0.0537
42 H13 5.3770 1.7809 -0.5321 H 1 UNK 0.0624
43 C19 4.4429 -0.1075 -0.5717 C.ar 1 UNK -0.0604
44 H14 5.3076 -0.6341 -0.7716 H 1 UNK 0.0618
45 C20 0.8330 2.0978 0.3540 C.3 1 UNK -0.0384
46 H15 0.1010 1.9543 -0.4131 H 1 UNK 0.0278
47 H16 0.4450 1.7470 1.2874 H 1 UNK 0.0278
48 H17 1.0668 3.1389 0.4336 H 1 UNK 0.0278
49 C21 3.2254 -0.7768 -0.4400 C.ar 1 UNK -0.0492
50 H18 3.1923 -1.8021 -0.5529 H 1 UNK 0.0625
51 C22 -2.7056 -0.1506 0.0909 C.ar 1 UNK -0.0315
52 H19 -2.6501 0.8506 -0.1533 H 1 UNK 0.0640
53 C23 -3.9480 -0.7770 0.2083 C.ar 1 UNK -0.0197
54 H20 -4.8161 -0.2440 0.0427 H 1 UNK 0.0652
55 C24 -6.3532 -6.3513 0.4676 C.3 1 UNK -0.0372
56 H21 -6.8823 -6.3138 1.3969 H 1 UNK 0.0255
57 H22 -6.9354 -6.8868 -0.2530 H 1 UNK 0.0255
58 H23 -5.4167 -6.8487 0.6102 H 1 UNK 0.0255
59 C25 -6.4390 -2.0713 0.3410 C.3 1 UNK 0.0396
60 H24 -6.2243 -1.1065 -0.0689 H 1 UNK 0.0489
61 H25 -7.0152 -1.9505 1.2345 H 1 UNK 0.0489
@<TRIPOS>BOND
1 41 43 ar
2 43 49 ar
3 37 39 ar
4 29 27 ar
5 51 53 ar
6 5 1 1
7 59 5 1
8 8 55 1
9 10 8 1
10 24 45 1
11 39 26 ar
12 27 26 ar
13 18 51 ar
14 18 16 ar
15 31 37 ar
16 31 29 ar
17 25 41 ar
18 25 24 ar
19 26 25 1
20 23 49 ar
21 24 23 ar
22 53 14 ar
23 23 20 1
24 33 36 1
25 33 35 1
26 33 34 1
27 16 15 ar
28 15 14 ar
29 19 18 1
30 20 19 2
31 13 59 1
32 13 10 1
33 14 13 1
34 20 21 1
35 5 7 1
36 8 7 1
37 32 31 1
38 32 33 1
39 1 4 1
40 1 3 1
41 1 2 1
42 55 58 1
43 55 57 1
44 55 56 1
45 45 48 1
46 45 47 1
47 45 46 1
48 43 44 1
49 41 42 1
50 49 50 1
51 39 40 1
52 27 28 1
53 51 52 1
54 37 38 1
55 29 30 1
56 53 54 1
57 16 17 1
58 59 61 1
59 59 60 1
60 10 12 1
61 10 11 1
62 5 6 1
63 8 9 1
64 21 22 1
@<TRIPOS>MOLECULE
FDBD01711
44 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.1559 0.6963 -1.1730 O.3 1 UNK -0.3065
2 O1 -2.6492 -0.9016 -0.7038 O.3 1 UNK -0.4547
3 O2 -0.7502 -2.3665 0.5948 O.3 1 UNK -0.4481
4 O3 -0.4768 3.2787 -0.1263 O.3 1 UNK -0.4621
5 O4 1.9626 -2.8235 -1.2646 O.2 1 UNK -0.1526
6 O5 -4.1683 0.8383 -0.6633 O.2 1 UNK -0.2512
7 O6 -2.0346 -2.0151 2.4827 O.2 1 UNK -0.2512
8 O7 5.6747 -0.4905 0.1574 O.2 1 UNK -0.2143
9 O8 -0.0785 4.3900 1.8596 O.2 1 UNK -0.2512
10 N 1.6735 -0.6183 -0.5489 N.am 1 UNK -0.0459
11 N1 3.8099 -1.6603 -0.5554 N.am 1 UNK -0.0489
12 C -1.8258 -0.2150 0.2386 C.3 1 UNK 0.1780
13 C1 -0.5362 -0.9763 0.4619 C.3 1 UNK 0.2300
14 C2 -1.3302 1.0665 -0.4176 C.3 1 UNK 0.1400
15 C3 0.2578 -0.6237 -0.7841 C.3 1 UNK 0.3096
16 C4 -0.9300 2.1404 0.5851 C.3 1 UNK 0.1224
17 C5 2.4392 -1.7760 -0.8224 C.2 1 UNK 0.6666
18 C6 2.2901 0.5245 -0.0528 C.2 1 UNK 0.1861
19 C7 -3.7950 -0.2548 -1.0670 C.2 1 UNK 0.3044
20 C8 -1.5240 -2.7593 1.6564 C.2 1 UNK 0.3046
21 C9 3.5978 0.6196 0.1967 C.2 1 UNK 0.1160
22 C10 4.4684 -0.5450 -0.0613 C.2 1 UNK 0.4200
23 C11 -0.0763 4.3433 0.6369 C.2 1 UNK 0.3040
24 C12 -4.5536 -1.0884 -2.0549 C.3 1 UNK 0.0332
25 C13 -1.6645 -4.2512 1.6704 C.3 1 UNK 0.0332
26 C14 0.3750 5.4678 -0.2451 C.3 1 UNK 0.0332
27 H 4.3631 -2.4540 -0.7378 H 1 UNK 0.4575
28 H1 -2.3956 -0.0801 1.1342 H 1 UNK 0.0803
29 H2 -0.0360 -0.7170 1.3715 H 1 UNK 0.0869
30 H3 -2.1181 1.4789 -1.0125 H 1 UNK 0.0671
31 H4 0.0712 -1.3563 -1.5414 H 1 UNK 0.1453
32 H5 -1.7747 2.4043 1.1866 H 1 UNK 0.0725
33 H6 -0.1516 1.7738 1.2212 H 1 UNK 0.0725
34 H7 1.7003 1.3504 0.1341 H 1 UNK 0.1376
35 H8 3.9961 1.4972 0.5658 H 1 UNK 0.0780
36 H9 -4.0176 -1.9953 -2.2423 H 1 UNK 0.0342
37 H10 -4.6650 -0.5444 -2.9695 H 1 UNK 0.0342
38 H11 -5.5198 -1.3206 -1.6581 H 1 UNK 0.0342
39 H12 -1.1259 -4.6679 0.8451 H 1 UNK 0.0342
40 H13 -2.6989 -4.5128 1.5898 H 1 UNK 0.0342
41 H14 -1.2690 -4.6381 2.5863 H 1 UNK 0.0342
42 H15 0.2793 5.1773 -1.2705 H 1 UNK 0.0342
43 H16 1.3983 5.6983 -0.0337 H 1 UNK 0.0342
44 H17 -0.2303 6.3306 -0.0608 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 14 1
2 1 15 1
3 2 12 1
4 2 19 1
5 3 13 1
6 3 20 1
7 4 16 1
8 4 23 1
9 5 17 2
10 6 19 2
11 7 20 2
12 8 22 2
13 9 23 2
14 10 15 1
15 10 17 am
16 10 18 1
17 11 17 am
18 11 22 am
19 12 13 1
20 12 14 1
21 13 15 1
22 14 16 1
23 18 21 2
24 19 24 1
25 20 25 1
26 21 22 1
27 23 26 1
28 11 27 1
29 12 28 1
30 13 29 1
31 14 30 1
32 15 31 1
33 16 32 1
34 16 33 1
35 18 34 1
36 21 35 1
37 24 36 1
38 24 37 1
39 24 38 1
40 25 39 1
41 25 40 1
42 25 41 1
43 26 42 1
44 26 43 1
45 26 44 1
@<TRIPOS>MOLECULE
FDBD01713
45 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.6566 3.8879 0.7185 O.3 1 UNK -0.3362
2 C 2.4674 5.0516 0.5367 C.3 1 UNK 0.1134
3 H 3.4143 4.8258 0.0925 H 1 UNK 0.0647
4 C1 2.7794 5.7146 1.8905 C.3 1 UNK 0.0730
5 H1 1.8642 5.9340 2.3996 H 1 UNK 0.0584
6 H2 3.3227 6.6217 1.7266 H 1 UNK 0.0584
7 O1 3.5663 4.8249 2.6867 O.3 1 UNK -0.3924
8 H3 3.7629 5.2426 3.5398 H 1 UNK 0.2095
9 C2 1.6154 5.9789 -0.3511 C.3 1 UNK 0.1145
10 H4 1.2074 6.8118 0.1824 H 1 UNK 0.0648
11 O2 2.4276 6.4842 -1.4132 O.3 1 UNK -0.3864
12 H5 1.8966 7.0691 -1.9761 H 1 UNK 0.2100
13 C3 0.5279 5.0537 -0.9317 C.3 1 UNK 0.1395
14 H6 0.3836 5.1531 -1.9873 H 1 UNK 0.0675
15 O3 -0.7077 5.3570 -0.2775 O.3 1 UNK -0.3837
16 H7 -1.4082 4.7850 -0.6283 H 1 UNK 0.2101
17 C4 1.0020 3.6432 -0.5310 C.3 1 UNK 0.2252
18 C5 2.0042 3.1519 -1.6002 C.3 1 UNK 0.1009
19 H8 2.4621 4.0042 -2.0571 H 1 UNK 0.0612
20 H9 1.4804 2.5724 -2.3315 H 1 UNK 0.0612
21 O4 3.0271 2.3454 -1.0082 O.3 1 UNK -0.3896
22 H10 3.6435 2.0487 -1.6959 H 1 UNK 0.2096
23 O5 -0.1174 2.7560 -0.3761 O.3 1 UNK -0.3125
24 C6 0.2828 1.4817 0.1440 C.3 1 UNK 0.1912
25 H11 0.9885 1.6345 0.9337 H 1 UNK 0.0939
26 C7 -0.9629 0.7442 0.6722 C.3 1 UNK 0.1342
27 H12 -1.6563 0.5835 -0.1267 H 1 UNK 0.0671
28 C8 -0.5244 -0.6061 1.2690 C.3 1 UNK 0.1141
29 H13 0.1024 -0.4320 2.1185 H 1 UNK 0.0648
30 C9 0.2623 -1.4040 0.2114 C.3 1 UNK 0.1119
31 H14 -0.3821 -1.6765 -0.5982 H 1 UNK 0.0647
32 C10 1.4151 -0.5322 -0.3309 C.3 1 UNK 0.1130
33 H15 2.0779 -0.3125 0.4799 H 1 UNK 0.0647
34 C11 2.1706 -1.2888 -1.4398 C.3 1 UNK 0.0730
35 H16 2.7179 -0.5882 -2.0352 H 1 UNK 0.0584
36 H17 1.4684 -1.8132 -2.0536 H 1 UNK 0.0584
37 O6 3.0812 -2.2239 -0.8555 O.3 1 UNK -0.3924
38 H18 3.5538 -2.6971 -1.5581 H 1 UNK 0.2095
39 O7 0.7895 -2.5866 0.8189 O.3 1 UNK -0.3865
40 H19 0.0600 -3.1291 1.1571 H 1 UNK 0.2100
41 O8 -1.6733 -1.3487 1.6852 O.3 1 UNK -0.3864
42 H20 -2.1632 -0.8405 2.3505 H 1 UNK 0.2100
43 O9 -1.5873 1.5312 1.6898 O.3 1 UNK -0.3841
44 H21 -1.8643 2.3823 1.3159 H 1 UNK 0.2101
45 O10 0.9036 0.6899 -0.8777 O.3 1 UNK -0.3404
@<TRIPOS>BOND
1 17 1 1
2 1 2 1
3 45 24 1
4 32 45 1
5 18 21 1
6 4 7 1
7 34 37 1
8 23 17 1
9 17 13 1
10 17 18 1
11 13 15 1
12 13 9 1
13 9 11 1
14 9 2 1
15 2 4 1
16 24 23 1
17 24 26 1
18 26 43 1
19 28 26 1
20 28 41 1
21 30 28 1
22 30 39 1
23 32 30 1
24 32 34 1
25 15 16 1
26 11 12 1
27 43 44 1
28 41 42 1
29 39 40 1
30 21 22 1
31 7 8 1
32 37 38 1
33 13 14 1
34 9 10 1
35 2 3 1
36 24 25 1
37 26 27 1
38 28 29 1
39 30 31 1
40 32 33 1
41 18 20 1
42 18 19 1
43 4 6 1
44 4 5 1
45 34 36 1
46 34 35 1
@<TRIPOS>MOLECULE
FDBD01715
52 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -4.1700 -3.4352 -0.4537 F 1 UNK -0.2467
2 O -5.4761 0.9901 0.5632 O.3 1 UNK -0.3742
3 O1 -3.2422 1.8109 -0.8812 O.3 1 UNK -0.4897
4 O2 -6.1947 -1.6920 0.2200 O.3 1 UNK -0.3750
5 N 8.4480 -0.9935 0.4091 N.pl3 1 UNK -0.3469
6 C -5.3759 2.3255 0.0835 C.3 1 UNK 0.0818
7 C1 -3.9120 2.7124 -0.0011 C.3 1 UNK 0.1128
8 C2 0.7673 1.1150 -0.1679 C.ar 1 UNK -0.0248
9 C3 -6.8306 0.5730 0.6628 C.3 1 UNK 0.0711
10 C4 -1.9214 1.5821 -0.6462 C.ar 1 UNK 0.1206
11 C5 -6.8719 -0.8609 1.1549 C.3 1 UNK 0.0711
12 C6 4.3589 -0.3225 -0.2761 C.ar 1 UNK -0.0249
13 C7 -0.0033 0.1160 -0.7396 C.ar 1 UNK -0.0511
14 C8 0.2216 2.3429 0.1697 C.ar 1 UNK -0.0511
15 C9 -1.3570 0.3510 -0.9806 C.ar 1 UNK -0.0194
16 C10 -1.1321 2.5781 -0.0711 C.ar 1 UNK -0.0194
17 C11 2.1974 0.8675 0.0872 C.2 1 UNK -0.0540
18 C12 2.9429 -0.0902 -0.5134 C.2 1 UNK -0.0540
19 C13 7.0750 -0.7683 0.1790 C.ar 1 UNK 0.0269
20 C14 5.1169 -1.0249 -1.2130 C.ar 1 UNK -0.0529
21 C15 4.9587 0.1569 0.8883 C.ar 1 UNK -0.0529
22 C16 6.4750 -1.2477 -0.9856 C.ar 1 UNK -0.0403
23 C17 6.3167 -0.0658 1.1157 C.ar 1 UNK -0.0403
24 C18 -6.2022 -3.0519 0.6315 C.3 1 UNK 0.0759
25 C19 -5.4569 -3.8754 -0.3947 C.3 1 UNK 0.1134
26 C20 9.2679 -0.0931 1.1591 C.3 1 UNK -0.0024
27 H 8.8603 -1.8064 0.0370 H 1 UNK 0.1457
28 H1 -5.8833 2.9866 0.7547 H 1 UNK 0.0594
29 H2 -5.8245 2.3957 -0.8854 H 1 UNK 0.0594
30 H3 -3.8261 3.7106 -0.3769 H 1 UNK 0.0720
31 H4 -3.4689 2.6634 0.9716 H 1 UNK 0.0720
32 H5 -7.2967 0.6358 -0.2983 H 1 UNK 0.0583
33 H6 -7.3536 1.2055 1.3493 H 1 UNK 0.0583
34 H7 -6.3902 -0.9269 2.1081 H 1 UNK 0.0583
35 H8 -7.8885 -1.1803 1.2518 H 1 UNK 0.0583
36 H9 0.4197 -0.7928 -0.9847 H 1 UNK 0.0625
37 H10 0.8105 3.0760 0.5949 H 1 UNK 0.0625
38 H11 -1.9409 -0.3858 -1.4062 H 1 UNK 0.0654
39 H12 -1.5496 3.4889 0.1762 H 1 UNK 0.0654
40 H13 2.6682 1.4721 0.7785 H 1 UNK 0.0624
41 H14 2.4685 -0.7042 -1.1938 H 1 UNK 0.0624
42 H15 4.6729 -1.3797 -2.0744 H 1 UNK 0.0624
43 H16 4.3978 0.6763 1.5815 H 1 UNK 0.0624
44 H17 7.0359 -1.7672 -1.6789 H 1 UNK 0.0636
45 H18 6.7606 0.2892 1.9771 H 1 UNK 0.0636
46 H19 -7.2114 -3.3992 0.7072 H 1 UNK 0.0585
47 H20 -5.7286 -3.1455 1.5864 H 1 UNK 0.0585
48 H21 -5.4724 -4.9066 -0.1095 H 1 UNK 0.0638
49 H22 -5.9222 -3.7736 -1.3528 H 1 UNK 0.0638
50 H23 8.6767 0.7342 1.4923 H 1 UNK 0.0425
51 H24 10.0642 0.2640 0.5400 H 1 UNK 0.0425
52 H25 9.6762 -0.6038 2.0061 H 1 UNK 0.0425
@<TRIPOS>BOND
1 1 25 1
2 2 6 1
3 2 9 1
4 3 7 1
5 3 10 1
6 4 11 1
7 4 24 1
8 5 19 1
9 5 26 1
10 6 7 1
11 8 13 ar
12 8 14 ar
13 8 17 1
14 9 11 1
15 10 15 ar
16 10 16 ar
17 12 18 1
18 12 20 ar
19 12 21 ar
20 13 15 ar
21 14 16 ar
22 17 18 2
23 19 22 ar
24 19 23 ar
25 20 22 ar
26 21 23 ar
27 24 25 1
28 5 27 1
29 6 28 1
30 6 29 1
31 7 30 1
32 7 31 1
33 9 32 1
34 9 33 1
35 11 34 1
36 11 35 1
37 13 36 1
38 14 37 1
39 15 38 1
40 16 39 1
41 17 40 1
42 18 41 1
43 20 42 1
44 21 43 1
45 22 44 1
46 23 45 1
47 24 46 1
48 24 47 1
49 25 48 1
50 25 49 1
51 26 50 1
52 26 51 1
53 26 52 1
@<TRIPOS>MOLECULE
FDBD01716
51 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 11.0974 0.6716 -1.0523 F 1 UNK -0.2467
2 O 5.0671 -0.6602 -0.2418 O.3 1 UNK -0.3742
3 O1 2.4482 -0.8286 0.7311 O.3 1 UNK -0.4740
4 O2 8.5121 0.4858 -0.1175 O.3 1 UNK -0.3750
5 N -9.4684 0.5414 -0.3704 N.pl3 1 UNK -0.3469
6 N1 0.3751 -1.1348 -0.2650 N.ar 1 UNK -0.2207
7 C 4.4234 -1.9173 -0.0719 C.3 1 UNK 0.0819
8 C1 6.4746 -0.7704 -0.0821 C.3 1 UNK 0.0711
9 C2 2.9287 -1.7363 -0.2533 C.3 1 UNK 0.1145
10 C3 7.1051 0.5920 -0.2974 C.3 1 UNK 0.0711
11 C4 -5.3417 -0.2163 -0.1731 C.ar 1 UNK -0.0249
12 C5 -1.5585 0.0273 0.6045 C.ar 1 UNK -0.0067
13 C6 -8.0827 0.2870 -0.3036 C.ar 1 UNK 0.0269
14 C7 1.1102 -0.5345 0.6978 C.ar 1 UNK 0.2147
15 C8 -3.9127 -0.4789 -0.1066 C.2 1 UNK -0.0540
16 C9 -6.2281 -1.2529 -0.4650 C.ar 1 UNK -0.0529
17 C10 -5.8258 1.0722 0.0533 C.ar 1 UNK -0.0529
18 C11 -3.0034 0.3040 0.5207 C.2 1 UNK -0.0526
19 C12 -7.5986 -1.0014 -0.5301 C.ar 1 UNK -0.0403
20 C13 -7.1962 1.3238 -0.0121 C.ar 1 UNK -0.0403
21 C14 -0.7692 0.6254 1.5806 C.ar 1 UNK -0.0481
22 C15 0.5915 0.3444 1.6351 C.ar 1 UNK 0.0005
23 C16 9.1572 1.7373 -0.3079 C.3 1 UNK 0.0759
24 C17 -0.9436 -0.8373 -0.2866 C.ar 1 UNK 0.0385
25 C18 10.6459 1.5520 -0.1174 C.3 1 UNK 0.1134
26 C19 -10.0079 1.8046 -0.7687 C.3 1 UNK -0.0024
27 H -10.0917 -0.1825 -0.1324 H 1 UNK 0.1457
28 H1 4.6226 -2.2923 0.9102 H 1 UNK 0.0594
29 H2 4.7933 -2.6131 -0.7957 H 1 UNK 0.0594
30 H3 6.8637 -1.4629 -0.7990 H 1 UNK 0.0583
31 H4 6.6999 -1.1209 0.9035 H 1 UNK 0.0583
32 H5 2.7308 -1.3447 -1.2292 H 1 UNK 0.0720
33 H6 2.4351 -2.6796 -0.1462 H 1 UNK 0.0720
34 H7 6.8952 0.9314 -1.2902 H 1 UNK 0.0583
35 H8 6.7029 1.2912 0.4056 H 1 UNK 0.0583
36 H9 -3.5640 -1.3299 -0.5749 H 1 UNK 0.0624
37 H10 -5.8699 -2.2061 -0.6328 H 1 UNK 0.0624
38 H11 -5.1700 1.8393 0.2692 H 1 UNK 0.0624
39 H12 -3.3498 1.1627 0.9763 H 1 UNK 0.0624
40 H13 -8.2543 -1.7685 -0.7458 H 1 UNK 0.0636
41 H14 -7.5543 2.2771 0.1552 H 1 UNK 0.0636
42 H15 -1.1916 1.2753 2.2619 H 1 UNK 0.0626
43 H16 1.1960 0.7768 2.3511 H 1 UNK 0.0671
44 H17 8.7885 2.4442 0.4057 H 1 UNK 0.0585
45 H18 8.9594 2.1020 -1.2942 H 1 UNK 0.0585
46 H19 -1.5283 -1.2817 -1.0116 H 1 UNK 0.0837
47 H20 11.1442 2.4914 -0.2366 H 1 UNK 0.0638
48 H21 10.8447 1.1762 0.8645 H 1 UNK 0.0638
49 H22 -9.2082 2.4793 -0.9929 H 1 UNK 0.0425
50 H23 -10.6008 2.2059 0.0265 H 1 UNK 0.0425
51 H24 -10.6183 1.6737 -1.6377 H 1 UNK 0.0425
@<TRIPOS>BOND
1 1 25 1
2 2 7 1
3 2 8 1
4 3 9 1
5 3 14 1
6 4 10 1
7 4 23 1
8 5 13 1
9 5 26 1
10 6 14 ar
11 6 24 ar
12 7 9 1
13 8 10 1
14 11 15 1
15 11 16 ar
16 11 17 ar
17 12 18 1
18 12 21 ar
19 12 24 ar
20 13 19 ar
21 13 20 ar
22 14 22 ar
23 15 18 2
24 16 19 ar
25 17 20 ar
26 21 22 ar
27 23 25 1
28 5 27 1
29 7 28 1
30 7 29 1
31 8 30 1
32 8 31 1
33 9 32 1
34 9 33 1
35 10 34 1
36 10 35 1
37 15 36 1
38 16 37 1
39 17 38 1
40 18 39 1
41 19 40 1
42 20 41 1
43 21 42 1
44 22 43 1
45 23 44 1
46 23 45 1
47 24 46 1
48 25 47 1
49 25 48 1
50 26 49 1
51 26 50 1
52 26 51 1
@<TRIPOS>MOLECULE
FDBD01717
23 22 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -2.0594 1.3710 0.0599 F 1 UNK -0.2349
2 O 0.4373 1.6493 -0.2054 O.3 1 UNK -0.3865
3 O1 -0.7248 -0.7351 -1.2439 O.3 1 UNK -0.3858
4 O2 2.1072 -1.5249 0.5780 O.3 1 UNK -0.3869
5 O3 4.2942 -0.0832 -0.3928 O.3 1 UNK -0.3924
6 O4 -4.0500 -0.3349 -0.4079 O.2 1 UNK -0.2979
7 C 0.6242 0.3811 0.4194 C.3 1 UNK 0.1121
8 C1 -0.6261 -0.4783 0.1565 C.3 1 UNK 0.1210
9 C2 1.9208 -0.2767 -0.0929 C.3 1 UNK 0.1065
10 C3 -1.9363 0.1453 0.6488 C.3 1 UNK 0.1835
11 C4 3.1581 0.5873 0.1443 C.3 1 UNK 0.0727
12 C5 -3.1452 -0.7008 0.3359 C.2 1 UNK 0.1566
13 H -0.3804 2.0544 0.1235 H 1 UNK 0.2100
14 H1 0.1031 -1.1301 -1.5593 H 1 UNK 0.2100
15 H2 1.3292 -2.0869 0.4374 H 1 UNK 0.2100
16 H3 5.0868 0.4568 -0.2478 H 1 UNK 0.2095
17 H4 0.7388 0.4885 1.4778 H 1 UNK 0.0647
18 H5 -0.4972 -1.3798 0.7182 H 1 UNK 0.0653
19 H6 1.8113 -0.4080 -1.1491 H 1 UNK 0.0643
20 H7 -1.8957 0.2233 1.7152 H 1 UNK 0.0756
21 H8 3.0353 1.5328 -0.3414 H 1 UNK 0.0584
22 H9 3.2933 0.7497 1.1932 H 1 UNK 0.0584
23 H10 -3.2149 -1.6348 0.7693 H 1 UNK 0.1058
@<TRIPOS>BOND
1 1 10 1
2 2 7 1
3 3 8 1
4 4 9 1
5 5 11 1
6 6 12 2
7 7 8 1
8 7 9 1
9 8 10 1
10 9 11 1
11 10 12 1
12 2 13 1
13 3 14 1
14 4 15 1
15 5 16 1
16 7 17 1
17 8 18 1
18 9 19 1
19 10 20 1
20 11 21 1
21 11 22 1
22 12 23 1
@<TRIPOS>MOLECULE
FDBD01718
30 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.0963 1.4248 -0.2673 S.2 1 UNK -0.0671
2 F -3.9330 2.2512 0.3370 F 1 UNK -0.2035
3 O 6.2561 0.7436 -0.0607 O.3 1 UNK -0.5067
4 N 1.0320 -1.1207 0.1431 N.ar 1 UNK -0.2390
5 N1 -5.3622 -0.0900 -0.1338 N.pl3 1 UNK -0.3447
6 C -1.1636 -0.0681 -0.0656 C.ar 1 UNK 0.0100
7 C1 0.2797 -0.0610 -0.0415 C.ar 1 UNK 0.1095
8 C2 2.6063 0.6080 -0.1077 C.ar 1 UNK 0.0430
9 C3 2.3693 -0.7529 0.1084 C.ar 1 UNK 0.0791
10 C4 -1.8691 1.1149 0.1510 C.ar 1 UNK -0.0149
11 C5 -1.8506 -1.2578 -0.3040 C.ar 1 UNK -0.0501
12 C6 -3.9519 -0.0814 -0.1091 C.ar 1 UNK 0.0626
13 C7 -3.2638 1.1083 0.1291 C.ar 1 UNK 0.1447
14 C8 -3.2452 -1.2644 -0.3256 C.ar 1 UNK -0.0374
15 C9 3.9069 1.1336 -0.1689 C.ar 1 UNK -0.0043
16 C10 3.4751 -1.6161 0.2692 C.ar 1 UNK -0.0317
17 C11 4.9836 0.2578 -0.0069 C.ar 1 UNK 0.1180
18 C12 4.7727 -1.0996 0.2096 C.ar 1 UNK -0.0181
19 C13 -6.1387 -1.2300 0.2438 C.3 1 UNK -0.0023
20 H 6.4029 1.6575 -0.2064 H 1 UNK 0.2921
21 H1 -5.8327 0.7247 -0.4238 H 1 UNK 0.1458
22 H2 -1.3597 1.9949 0.3274 H 1 UNK 0.0653
23 H3 -1.3276 -2.1329 -0.4644 H 1 UNK 0.0625
24 H4 -3.7543 -2.1446 -0.5018 H 1 UNK 0.0637
25 H5 4.0636 2.1409 -0.3294 H 1 UNK 0.0666
26 H6 3.3259 -2.6245 0.4301 H 1 UNK 0.0640
27 H7 5.5807 -1.7307 0.3272 H 1 UNK 0.0655
28 H8 -5.4854 -2.0272 0.5313 H 1 UNK 0.0425
29 H9 -6.7396 -1.5425 -0.5845 H 1 UNK 0.0425
30 H10 -6.7720 -0.9733 1.0672 H 1 UNK 0.0425
@<TRIPOS>BOND
1 1 7 ar
2 1 8 ar
3 2 13 1
4 3 17 1
5 4 7 ar
6 4 9 ar
7 5 12 1
8 5 19 1
9 6 7 1
10 6 10 ar
11 6 11 ar
12 8 9 ar
13 8 15 ar
14 9 16 ar
15 10 13 ar
16 11 14 ar
17 12 13 ar
18 12 14 ar
19 15 17 ar
20 16 18 ar
21 17 18 ar
22 3 20 1
23 5 21 1
24 10 22 1
25 11 23 1
26 14 24 1
27 15 25 1
28 16 26 1
29 18 27 1
30 19 28 1
31 19 29 1
32 19 30 1
@<TRIPOS>MOLECULE
FDBD01721
18 17 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 1.1629 2.0980 0.4617 C.3 1 UNK 0.0890
2 H 1.5898 3.0112 0.8205 H 1 UNK 0.0413
3 H1 0.3500 1.7826 1.0819 H 1 UNK 0.0413
4 C1 2.2604 1.0140 0.4881 C.3 1 UNK 0.1867
5 O 2.6504 0.8128 1.8505 O.3 1 UNK -0.3764
6 H2 2.9955 1.6433 2.2140 H 1 UNK 0.2109
7 C2 1.7226 -0.2723 -0.0851 C.2 1 UNK 0.3880
8 O1 1.2653 -1.1378 0.7089 O.co2 1 UNK -0.2431
9 O2 1.7778 -0.4409 -1.3333 O.co2 1 UNK -0.2431
10 C3 3.4843 1.5143 -0.3095 C.3 1 UNK 0.0890
11 H3 3.2007 1.6142 -1.3364 H 1 UNK 0.0413
12 H4 3.7991 2.4560 0.0893 H 1 UNK 0.0413
13 C4 4.6249 0.5411 -0.2249 C.2 1 UNK 0.3593
14 O3 5.4358 0.6627 0.7315 O.co2 1 UNK -0.2463
15 O4 4.7195 -0.3394 -1.1208 O.co2 1 UNK -0.2463
16 C5 0.6479 2.3392 -0.9286 C.2 1 UNK 0.3593
17 O5 -0.3814 1.7112 -1.2935 O.co2 1 UNK -0.2463
18 O6 1.2610 3.1682 -1.6525 O.co2 1 UNK -0.2463
@<TRIPOS>BOND
1 1 16 1
2 1 4 1
3 16 18 ar
4 16 17 ar
5 4 10 1
6 4 7 1
7 4 5 1
8 10 13 1
9 13 15 ar
10 13 14 ar
11 7 9 ar
12 7 8 ar
13 1 3 1
14 1 2 1
15 10 12 1
16 10 11 1
17 5 6 1
@<TRIPOS>MOLECULE
FDBD01723
56 56 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 7.0804 0.6185 -1.4937 C.3 1 UNK 0.0036
2 C1 10.5838 -8.6625 -0.2662 C.3 1 UNK 0.0371
3 C2 14.1746 -0.0970 -1.2332 C.3 1 UNK 0.0715
4 C3 5.4623 1.2490 0.3545 C.3 1 UNK 0.0428
5 C4 13.6947 1.7571 0.4029 C.3 1 UNK 0.0719
6 C5 2.9551 1.2600 0.5223 C.3 1 UNK 0.0716
7 C6 9.4103 -6.8179 0.5533 C.3 1 UNK 0.1227
8 C7 14.7583 0.7583 -0.0928 C.3 1 UNK 0.0977
9 C8 4.1766 0.4712 0.0156 C.3 1 UNK 0.0939
10 C9 9.4570 -5.3314 0.7465 C.2 1 UNK 0.2142
11 C10 10.7112 -1.1957 -0.5998 C.ar 1 UNK 0.0650
12 C11 8.4437 -1.1291 0.2632 C.ar 1 UNK 0.0659
13 C12 9.6337 -0.4726 -0.0709 C.ar 1 UNK 0.0398
14 C13 10.6276 -2.5916 -0.6853 C.ar 1 UNK 0.0531
15 C14 8.3622 -2.5219 0.1752 C.ar 1 UNK 0.0530
16 C15 9.4701 -3.2518 -0.2642 C.ar 1 UNK 0.0951
17 C16 11.9537 -0.4697 -1.0689 C.2 1 UNK 0.2173
18 C17 7.2398 -0.3388 0.7253 C.2 1 UNK 0.2485
19 I 9.7911 1.5540 0.2542 I 1 UNK -0.0422
20 I1 12.1783 -3.7150 -1.4346 I 1 UNK -0.0408
21 I2 6.6218 -3.4961 0.6732 I 1 UNK -0.0408
22 N 13.0983 -0.9115 -0.7190 N.2 1 UNK -0.2477
23 N1 9.4307 -4.5990 -0.2935 N.2 1 UNK -0.2134
24 N2 6.6157 0.5082 -0.1223 N.am 1 UNK -0.2980
25 O 14.1748 2.4338 1.5673 O.3 1 UNK -0.3924
26 O1 1.7540 0.5978 0.1175 O.3 1 UNK -0.3924
27 O2 15.8991 1.4741 -0.5733 O.3 1 UNK -0.3877
28 O3 4.2093 -0.8161 0.6390 O.3 1 UNK -0.3880
29 O4 9.5226 -4.8551 1.8903 O.2 1 UNK -0.4938
30 O5 11.8120 0.5538 -1.7878 O.2 1 UNK -0.4922
31 O6 6.8614 -0.5039 1.8741 O.2 1 UNK -0.2699
32 O7 10.6231 -7.2468 -0.0708 O.3 1 UNK -0.3737
33 H 6.4766 1.3288 -2.0188 H 1 UNK 0.0429
34 H1 7.0071 -0.3354 -1.9729 H 1 UNK 0.0429
35 H2 8.0999 0.9433 -1.4998 H 1 UNK 0.0429
36 H3 11.4914 -8.9834 -0.7332 H 1 UNK 0.0524
37 H4 9.7527 -8.9133 -0.8918 H 1 UNK 0.0524
38 H5 10.4778 -9.1504 0.6802 H 1 UNK 0.0524
39 H6 14.9401 -0.7283 -1.6338 H 1 UNK 0.0536
40 H7 13.8013 0.5431 -2.0051 H 1 UNK 0.0536
41 H8 5.5333 1.3761 1.4145 H 1 UNK 0.0491
42 H9 5.4340 2.2083 -0.1186 H 1 UNK 0.0491
43 H10 12.7957 1.2291 0.6437 H 1 UNK 0.0583
44 H11 13.4955 2.4735 -0.3665 H 1 UNK 0.0583
45 H12 2.9733 2.2475 0.1106 H 1 UNK 0.0583
46 H13 2.9869 1.3162 1.5903 H 1 UNK 0.0583
47 H14 8.5777 -7.0724 -0.0688 H 1 UNK 0.0658
48 H15 9.3023 -7.3015 1.5016 H 1 UNK 0.0658
49 H16 15.0493 0.1218 0.7166 H 1 UNK 0.0635
50 H17 4.1075 0.3448 -1.0447 H 1 UNK 0.0632
51 H18 14.3560 1.7859 2.2661 H 1 UNK 0.2095
52 H19 1.7238 0.5461 -0.8507 H 1 UNK 0.2095
53 H20 15.6337 2.0506 -1.3069 H 1 UNK 0.2100
54 H21 4.2720 -0.7080 1.6009 H 1 UNK 0.2099
55 H22 9.5401 -5.4242 2.6345 H 1 UNK 0.2935
56 H23 10.9533 0.8460 -2.0229 H 1 UNK 0.2937
@<TRIPOS>BOND
1 3 8 1
2 8 5 1
3 4 9 1
4 9 6 1
5 7 10 1
6 11 13 ar
7 12 13 ar
8 14 11 ar
9 15 12 ar
10 16 14 ar
11 16 15 ar
12 11 17 1
13 12 18 1
14 13 19 1
15 14 20 1
16 15 21 1
17 22 3 1
18 17 22 2
19 10 23 2
20 23 16 1
21 24 1 1
22 24 4 1
23 18 24 am
24 5 25 1
25 6 26 1
26 8 27 1
27 9 28 1
28 10 29 1
29 17 30 1
30 18 31 2
31 32 2 1
32 32 7 1
33 1 33 1
34 1 34 1
35 1 35 1
36 2 36 1
37 2 37 1
38 2 38 1
39 3 39 1
40 3 40 1
41 4 41 1
42 4 42 1
43 5 43 1
44 5 44 1
45 6 45 1
46 6 46 1
47 7 47 1
48 7 48 1
49 8 49 1
50 9 50 1
51 25 51 1
52 26 52 1
53 27 53 1
54 28 54 1
55 29 55 1
56 30 56 1
@<TRIPOS>MOLECULE
FDBD01724
3 2 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.1970 0.0000 0.0000 O.2 1 UNK -0.1861
2 O1 1.1970 0.0000 0.0000 O.2 1 UNK -0.1861
3 C 0.0000 0.0000 0.0000 C.1 1 UNK 0.3722
@<TRIPOS>BOND
1 1 3 2
2 2 3 2
@<TRIPOS>MOLECULE
FDBD01725
82 87 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -11.0676 -2.4280 -0.0793 C.ar 1 UNK -0.0129
2 H -11.9083 -1.8411 -0.1970 H 1 UNK 0.0656
3 C1 -9.8004 -1.8418 -0.1195 C.ar 1 UNK 0.0378
4 N -9.7142 -0.5070 -0.3057 N.pl3 1 UNK -0.3574
5 H1 -8.8324 -0.0704 -0.3379 H 1 UNK 0.1423
6 H2 -10.5332 0.0295 -0.4093 H 1 UNK 0.1423
7 C2 -8.6503 -2.6296 0.0308 C.ar 1 UNK 0.0466
8 C3 -7.3632 -2.0760 -0.0110 C.ar 1 UNK 0.1553
9 O -7.2069 -0.7063 -0.1989 O.3 1 UNK -0.5039
10 H3 -7.9603 -0.1580 -0.2978 H 1 UNK 0.2923
11 C4 -6.2339 -2.8939 0.1367 C.ar 1 UNK 0.1553
12 N1 -4.9789 -2.3986 0.0889 N.2 1 UNK -0.1435
13 N2 -4.7621 -1.0929 -0.1574 N.2 1 UNK -0.1489
14 C5 -3.5028 -0.6133 -0.1346 C.ar 1 UNK 0.0891
15 C6 -3.2881 0.7627 -0.2570 C.ar 1 UNK -0.0228
16 C7 -4.4639 1.7121 -0.4680 C.3 1 UNK -0.0376
17 H4 -4.5035 2.4153 0.3375 H 1 UNK 0.0278
18 H5 -4.3381 2.2357 -1.3926 H 1 UNK 0.0278
19 H6 -5.3746 1.1511 -0.4968 H 1 UNK 0.0278
20 C8 -1.9915 1.2777 -0.1865 C.ar 1 UNK -0.0490
21 H7 -1.8376 2.2953 -0.2627 H 1 UNK 0.0627
22 C9 -0.9021 0.4198 -0.0131 C.ar 1 UNK -0.0175
23 C10 0.4638 0.9822 0.1004 C.ar 1 UNK -0.0175
24 C11 0.6433 2.2676 0.6183 C.ar 1 UNK -0.0490
25 H8 -0.1768 2.8232 0.9077 H 1 UNK 0.0627
26 C12 1.9261 2.8047 0.7466 C.ar 1 UNK -0.0228
27 C13 2.0956 4.1932 1.3532 C.3 1 UNK -0.0376
28 H9 1.5661 4.9088 0.7595 H 1 UNK 0.0278
29 H10 1.7050 4.1973 2.3494 H 1 UNK 0.0278
30 H11 3.1346 4.4479 1.3764 H 1 UNK 0.0278
31 C14 3.0368 2.0713 0.3194 C.ar 1 UNK 0.0891
32 N3 4.2703 2.6053 0.4187 N.2 1 UNK -0.1489
33 N4 5.3016 1.9932 -0.1937 N.2 1 UNK -0.1435
34 C15 6.5240 2.5632 -0.1868 C.ar 1 UNK 0.1553
35 C16 6.7016 3.9452 -0.3332 C.ar 1 UNK 0.1507
36 S 5.3304 5.0278 -0.6442 S.3 1 UNK 0.1419
37 O1 4.3933 4.4077 -1.5614 O.2 1 UNK -0.1396
38 O2 5.8198 6.2584 -1.2345 O.2 1 UNK -0.1396
39 O3 4.6650 5.3485 0.6226 O.3 1 UNK -0.0426
40 C17 7.9801 4.4905 -0.2037 C.ar 1 UNK -0.0241
41 H12 8.1068 5.5140 -0.2406 H 1 UNK 0.0644
42 C18 9.0879 3.6612 -0.0247 C.ar 1 UNK -0.0087
43 C19 10.3524 4.2432 0.0846 C.ar 1 UNK -0.0263
44 H13 10.4537 5.2696 0.0485 H 1 UNK 0.0643
45 C20 11.4788 3.4352 0.2427 C.ar 1 UNK 0.1219
46 S1 13.0860 4.1657 0.3532 S.3 1 UNK 0.1397
47 O4 14.0146 3.2189 0.9398 O.2 1 UNK -0.1397
48 O5 13.0202 5.3557 1.1790 O.2 1 UNK -0.1397
49 O6 13.5445 4.5306 -0.9905 O.3 1 UNK -0.0427
50 C21 11.3350 2.0469 0.2747 C.ar 1 UNK -0.0129
51 H14 12.1693 1.4466 0.3680 H 1 UNK 0.0656
52 C22 10.0680 1.4657 0.1811 C.ar 1 UNK 0.0378
53 N5 9.9687 0.1200 0.2282 N.pl3 1 UNK -0.3574
54 H15 10.7791 -0.4302 0.3267 H 1 UNK 0.1423
55 H16 9.0859 -0.3110 0.1641 H 1 UNK 0.1423
56 C23 8.9296 2.2714 0.0410 C.ar 1 UNK 0.0466
57 C24 7.6384 1.7321 -0.0330 C.ar 1 UNK 0.1553
58 O7 7.4469 0.3568 0.0495 O.3 1 UNK -0.5039
59 H17 6.5818 0.0004 -0.0004 H 1 UNK 0.2923
60 C25 2.8573 0.7896 -0.2100 C.ar 1 UNK -0.0337
61 H18 3.6742 0.2480 -0.5329 H 1 UNK 0.0640
62 C26 1.5764 0.2391 -0.3036 C.ar 1 UNK -0.0520
63 H19 1.4518 -0.7171 -0.6714 H 1 UNK 0.0624
64 C27 -1.1116 -0.9606 0.0566 C.ar 1 UNK -0.0520
65 H20 -0.3065 -1.6005 0.1425 H 1 UNK 0.0624
66 C28 -2.4105 -1.4749 0.0101 C.ar 1 UNK -0.0337
67 H21 -2.5640 -2.4928 0.0827 H 1 UNK 0.0640
68 C29 -6.3968 -4.2669 0.3422 C.ar 1 UNK 0.1507
69 S2 -4.9811 -5.3045 0.5863 S.3 1 UNK 0.1419
70 O8 -4.4672 -5.0953 1.9262 O.2 1 UNK -0.1396
71 O9 -5.3583 -6.6951 0.4235 O.2 1 UNK -0.1396
72 O10 -3.9427 -4.9674 -0.3944 O.3 1 UNK -0.0426
73 C30 -7.6759 -4.8225 0.3897 C.ar 1 UNK -0.0241
74 H22 -7.7923 -5.8361 0.5446 H 1 UNK 0.0644
75 C31 -8.7979 -4.0087 0.2279 C.ar 1 UNK -0.0087
76 C32 -10.0647 -4.5958 0.2667 C.ar 1 UNK -0.0263
77 H23 -10.1583 -5.6143 0.4043 H 1 UNK 0.0643
78 C33 -11.2036 -3.8028 0.1191 C.ar 1 UNK 0.1219
79 S3 -12.8102 -4.5424 0.1267 S.3 1 UNK 0.1397
80 O11 -12.7969 -5.7310 0.9568 O.2 1 UNK -0.1397
81 O12 -13.7752 -3.5952 0.6505 O.2 1 UNK -0.1397
82 O13 -13.1808 -4.9059 -1.2448 O.3 1 UNK -0.0427
@<TRIPOS>BOND
1 1 78 ar
2 1 3 ar
3 78 76 ar
4 78 79 1
5 76 75 ar
6 75 7 ar
7 75 73 ar
8 7 3 ar
9 7 8 ar
10 3 4 1
11 73 68 ar
12 68 11 ar
13 68 69 1
14 11 8 ar
15 11 12 1
16 8 9 1
17 12 13 2
18 69 72 1
19 69 71 2
20 69 70 2
21 79 82 1
22 79 81 2
23 79 80 2
24 13 14 1
25 14 66 ar
26 14 15 ar
27 66 64 ar
28 64 22 ar
29 22 20 ar
30 22 23 1
31 20 15 ar
32 15 16 1
33 23 62 ar
34 23 24 ar
35 62 60 ar
36 60 31 ar
37 31 26 ar
38 31 32 1
39 26 24 ar
40 26 27 1
41 32 33 2
42 33 34 1
43 34 57 ar
44 34 35 ar
45 57 56 ar
46 57 58 1
47 56 42 ar
48 56 52 ar
49 42 40 ar
50 42 43 ar
51 40 35 ar
52 35 36 1
53 52 50 ar
54 52 53 1
55 50 45 ar
56 45 43 ar
57 45 46 1
58 36 39 1
59 36 38 2
60 36 37 2
61 46 49 1
62 46 48 2
63 46 47 2
64 1 2 1
65 76 77 1
66 73 74 1
67 9 10 1
68 4 6 1
69 4 5 1
70 66 67 1
71 64 65 1
72 20 21 1
73 62 63 1
74 60 61 1
75 24 25 1
76 16 19 1
77 16 18 1
78 16 17 1
79 27 30 1
80 27 29 1
81 27 28 1
82 40 41 1
83 50 51 1
84 43 44 1
85 58 59 1
86 53 55 1
87 53 54 1
@<TRIPOS>MOLECULE
FDBD01726
18 17 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -0.0122 -0.1922 -0.5764 C.3 1 UNK 0.1867
2 O -0.0680 0.6896 -1.7018 O.3 1 UNK -0.3764
3 H -0.3778 0.2010 -2.4804 H 1 UNK 0.2109
4 C1 0.4687 0.5621 0.6362 C.2 1 UNK 0.3880
5 O1 1.1795 1.5881 0.4585 O.co2 1 UNK -0.2431
6 O2 0.1187 0.1514 1.7751 O.co2 1 UNK -0.2431
7 C2 0.9785 -1.3251 -0.9107 C.3 1 UNK 0.0890
8 H1 0.6153 -1.8395 -1.7758 H 1 UNK 0.0413
9 H2 1.9430 -0.8991 -1.0928 H 1 UNK 0.0413
10 C3 1.0899 -2.3191 0.2107 C.2 1 UNK 0.3593
11 O3 0.3308 -3.3243 0.1881 O.co2 1 UNK -0.2463
12 O4 1.9464 -2.1046 1.1096 O.co2 1 UNK -0.2463
13 C4 -1.4152 -0.7959 -0.3471 C.3 1 UNK 0.0890
14 H3 -1.6901 -1.3544 -1.2174 H 1 UNK 0.0413
15 H4 -1.3858 -1.4299 0.5143 H 1 UNK 0.0413
16 C5 -2.4401 0.2796 -0.1289 C.2 1 UNK 0.3593
17 O5 -3.0011 0.7762 -1.1407 O.co2 1 UNK -0.2463
18 O6 -2.6977 0.6212 1.0552 O.co2 1 UNK -0.2463
@<TRIPOS>BOND
1 1 13 1
2 1 7 1
3 1 4 1
4 1 2 1
5 13 16 1
6 7 10 1
7 4 6 ar
8 4 5 ar
9 16 18 ar
10 16 17 ar
11 10 12 ar
12 10 11 ar
13 13 15 1
14 13 14 1
15 7 9 1
16 7 8 1
17 2 3 1
@<TRIPOS>MOLECULE
FDBD01727
64 63 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P -2.0894 0.7704 -1.2987 P.3 1 UNK -0.1012
2 C -1.9522 -0.1924 0.2510 C.3 1 UNK -0.0087
3 H -1.0378 -0.7470 0.2172 H 1 UNK 0.0335
4 H1 -1.9626 0.4836 1.0804 H 1 UNK 0.0335
5 C1 -3.1116 -1.1926 0.4094 C.3 1 UNK 0.0515
6 H2 -3.0117 -1.9726 -0.3162 H 1 UNK 0.0563
7 H3 -4.0425 -0.6859 0.2622 H 1 UNK 0.0563
8 O -3.0781 -1.7560 1.7225 O.3 1 UNK -0.3797
9 C2 -4.1639 -2.6737 1.8735 C.3 1 UNK 0.0449
10 H4 -5.0900 -2.1580 1.7279 H 1 UNK 0.0557
11 H5 -4.0737 -3.4556 1.1487 H 1 UNK 0.0557
12 C3 -4.1301 -3.2792 3.2888 C.3 1 UNK -0.0416
13 H6 -4.2205 -2.4972 4.0135 H 1 UNK 0.0252
14 H7 -4.9424 -3.9663 3.4023 H 1 UNK 0.0252
15 H8 -3.2039 -3.7948 3.4341 H 1 UNK 0.0252
16 C4 -3.6349 1.7490 -1.2752 C.3 1 UNK -0.0087
17 H9 -3.6174 2.3763 -0.4085 H 1 UNK 0.0335
18 H10 -3.6895 2.3312 -2.1713 H 1 UNK 0.0335
19 C5 -4.8815 0.8499 -1.1889 C.3 1 UNK 0.0515
20 H11 -4.7589 0.1455 -0.3928 H 1 UNK 0.0563
21 H12 -5.0076 0.3253 -2.1129 H 1 UNK 0.0563
22 O1 -6.0342 1.6567 -0.9379 O.3 1 UNK -0.3797
23 C6 -7.1888 0.8191 -0.8424 C.3 1 UNK 0.0449
24 H13 -7.3205 0.2865 -1.7611 H 1 UNK 0.0557
25 H14 -7.0583 0.1214 -0.0417 H 1 UNK 0.0557
26 C7 -8.4307 1.6876 -0.5694 C.3 1 UNK -0.0416
27 H15 -8.5612 2.3851 -1.3703 H 1 UNK 0.0252
28 H16 -9.2952 1.0612 -0.4975 H 1 UNK 0.0252
29 H17 -8.2986 2.2200 0.3493 H 1 UNK 0.0252
30 C8 -0.6584 1.9006 -1.4348 C.3 1 UNK -0.0282
31 H18 -0.7380 2.4315 -2.3604 H 1 UNK 0.0316
32 H19 -0.6691 2.5759 -0.6049 H 1 UNK 0.0316
33 C9 0.6742 1.1299 -1.4347 C.3 1 UNK -0.0282
34 H20 0.7539 0.5989 -2.3602 H 1 UNK 0.0316
35 H21 0.6848 0.4547 -0.6047 H 1 UNK 0.0316
36 P1 2.1052 2.2602 -1.2986 P.3 1 UNK -0.1012
37 C10 1.9678 3.2234 0.2508 C.3 1 UNK -0.0087
38 H22 1.0535 3.7781 0.2166 H 1 UNK 0.0335
39 H23 1.9780 2.5476 1.0803 H 1 UNK 0.0335
40 C11 3.1272 4.2236 0.4093 C.3 1 UNK 0.0515
41 H24 3.0274 5.0035 -0.3165 H 1 UNK 0.0563
42 H25 4.0581 3.7169 0.2624 H 1 UNK 0.0563
43 O2 3.0936 4.7873 1.7222 O.3 1 UNK -0.3797
44 C12 4.1794 5.7050 1.8731 C.3 1 UNK 0.0449
45 H26 5.1056 5.1893 1.7277 H 1 UNK 0.0557
46 H27 4.0892 6.4868 1.1481 H 1 UNK 0.0557
47 C13 4.1454 6.3108 3.2884 C.3 1 UNK -0.0416
48 H28 4.2357 5.5290 4.0133 H 1 UNK 0.0252
49 H29 4.9577 6.9980 3.4018 H 1 UNK 0.0252
50 H30 3.2191 6.8264 3.4335 H 1 UNK 0.0252
51 C14 3.6507 1.2817 -1.2747 C.3 1 UNK -0.0087
52 H31 3.6331 0.6546 -0.4079 H 1 UNK 0.0335
53 H32 3.7054 0.6993 -2.1707 H 1 UNK 0.0335
54 C15 4.8973 2.1808 -1.1884 C.3 1 UNK 0.0515
55 H33 4.7747 2.8851 -0.3923 H 1 UNK 0.0563
56 H34 5.0234 2.7054 -2.1124 H 1 UNK 0.0563
57 O3 6.0500 1.3739 -0.9375 O.3 1 UNK -0.3797
58 C16 7.2046 2.2115 -0.8419 C.3 1 UNK 0.0449
59 H35 7.3363 2.7441 -1.7605 H 1 UNK 0.0557
60 H36 7.0740 2.9091 -0.0412 H 1 UNK 0.0557
61 C17 8.4465 1.3431 -0.5689 C.3 1 UNK -0.0416
62 H37 8.5771 0.6456 -1.3698 H 1 UNK 0.0252
63 H38 9.3110 1.9695 -0.4970 H 1 UNK 0.0252
64 H39 8.3145 0.8107 0.3498 H 1 UNK 0.0252
@<TRIPOS>BOND
1 30 1 1
2 1 16 1
3 1 2 1
4 36 33 1
5 36 51 1
6 37 36 1
7 19 22 1
8 22 23 1
9 5 8 1
10 8 9 1
11 54 57 1
12 57 58 1
13 40 43 1
14 43 44 1
15 33 30 1
16 16 19 1
17 2 5 1
18 51 54 1
19 37 40 1
20 23 26 1
21 9 12 1
22 58 61 1
23 44 47 1
24 30 32 1
25 30 31 1
26 33 35 1
27 33 34 1
28 16 18 1
29 16 17 1
30 2 4 1
31 2 3 1
32 51 53 1
33 51 52 1
34 37 39 1
35 37 38 1
36 19 21 1
37 19 20 1
38 5 7 1
39 5 6 1
40 54 56 1
41 54 55 1
42 40 42 1
43 40 41 1
44 23 25 1
45 23 24 1
46 9 11 1
47 9 10 1
48 58 60 1
49 58 59 1
50 44 46 1
51 44 45 1
52 26 29 1
53 26 28 1
54 26 27 1
55 12 15 1
56 12 14 1
57 12 13 1
58 61 64 1
59 61 63 1
60 61 62 1
61 47 50 1
62 47 49 1
63 47 48 1
@<TRIPOS>MOLECULE
FDBD01728
21 20 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.0978 1.7237 0.0099 O.3 1 UNK -0.3753
2 C 5.7108 1.9616 -1.2637 C.3 1 UNK 0.0372
3 H 5.4026 1.2051 -1.9548 H 1 UNK 0.0524
4 H1 5.4122 2.9218 -1.6294 H 1 UNK 0.0524
5 H2 6.7752 1.9355 -1.1576 H 1 UNK 0.0524
6 C1 3.6663 1.7502 -0.0875 C.3 1 UNK 0.0829
7 C2 3.1684 0.6506 -1.0465 C.3 1 UNK -0.0344
8 H3 2.0988 0.6585 -1.0736 H 1 UNK 0.0258
9 H4 3.5514 0.8337 -2.0287 H 1 UNK 0.0258
10 H5 3.5094 -0.3036 -0.7028 H 1 UNK 0.0258
11 C3 3.1782 3.1286 -0.5770 C.3 1 UNK -0.0344
12 H6 3.5612 3.3146 -1.5586 H 1 UNK 0.0258
13 H7 2.1086 3.1394 -0.6035 H 1 UNK 0.0258
14 H8 3.5261 3.8882 0.0915 H 1 UNK 0.0258
15 C4 3.0955 1.4847 1.3184 C.3 1 UNK 0.0675
16 H9 3.4267 2.2641 1.9724 H 1 UNK 0.0536
17 H10 3.4421 0.5326 1.6622 H 1 UNK 0.0536
18 N 1.6552 1.4829 1.3015 N.2 1 UNK -0.2963
19 C5 1.2111 2.2379 2.2205 C.2 1 UNK -0.0143
20 H11 1.8679 2.7385 2.8395 H 1 UNK 0.0740
21 H12 0.1933 2.3511 2.3485 H 1 UNK 0.0740
@<TRIPOS>BOND
1 6 1 1
2 1 2 1
3 18 19 2
4 15 18 1
5 15 6 1
6 6 11 1
7 6 7 1
8 19 21 1
9 19 20 1
10 15 17 1
11 15 16 1
12 11 14 1
13 11 13 1
14 11 12 1
15 7 10 1
16 7 9 1
17 7 8 1
18 2 5 1
19 2 4 1
20 2 3 1
@<TRIPOS>MOLECULE
FDBD01729
39 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.3675 -1.3624 -2.3303 Cl 1 UNK -0.0829
2 S 1.9332 2.1379 0.0059 S.2 1 UNK -0.0242
3 N 2.2694 -0.5025 0.0501 N.ar 1 UNK -0.1179
4 N1 -0.2866 -1.9247 1.0296 N.2 1 UNK -0.2700
5 N2 3.1082 -2.5406 0.1748 N.ar 1 UNK -0.2191
6 N3 3.9687 -1.7679 -0.5652 N.ar 1 UNK -0.1078
7 C 1.3801 0.5507 0.2252 C.ar 1 UNK 0.2645
8 C1 0.0423 0.4557 0.5630 C.ar 1 UNK 0.0804
9 C2 -0.7400 -0.7852 0.6376 C.2 1 UNK 0.0816
10 C3 2.1147 -1.7716 0.5668 C.ar 1 UNK 0.3036
11 C4 0.4257 2.7788 0.4846 C.ar 1 UNK -0.0036
12 C5 -0.4903 1.7837 0.7470 C.ar 1 UNK -0.0357
13 C6 1.0575 -2.1029 1.5512 C.3 1 UNK 0.1443
14 C7 3.4761 -0.5511 -0.6030 C.ar 1 UNK 0.3009
15 C8 0.2397 4.2441 0.5488 C.3 1 UNK -0.0240
16 C9 -2.1610 -0.7325 0.2030 C.ar 1 UNK 0.0191
17 C10 4.1169 0.5528 -1.3475 C.3 1 UNK 0.0426
18 C11 -0.2332 4.8387 -0.7820 C.3 1 UNK -0.0608
19 C12 -2.5339 -0.9797 -1.1156 C.ar 1 UNK 0.0501
20 C13 -3.1242 -0.4255 1.1607 C.ar 1 UNK -0.0512
21 C14 -3.8792 -0.9193 -1.4791 C.ar 1 UNK -0.0427
22 C15 -4.4696 -0.3650 0.7971 C.ar 1 UNK -0.0611
23 C16 -4.8471 -0.6118 -0.5228 C.ar 1 UNK -0.0603
24 H 3.2152 -3.4983 0.3761 H 1 UNK 0.1947
25 H1 -1.4605 1.9697 1.0454 H 1 UNK 0.0634
26 H2 1.1753 -3.1248 1.8457 H 1 UNK 0.0637
27 H3 1.1698 -1.4312 2.3765 H 1 UNK 0.0637
28 H4 1.1726 4.6964 0.8136 H 1 UNK 0.0316
29 H5 -0.5172 4.4423 1.2786 H 1 UNK 0.0316
30 H6 3.5370 1.4446 -1.2323 H 1 UNK 0.0354
31 H7 4.1752 0.2968 -2.3848 H 1 UNK 0.0354
32 H8 5.1025 0.7163 -0.9646 H 1 UNK 0.0354
33 H9 0.5041 4.6570 -1.5359 H 1 UNK 0.0233
34 H10 -0.3769 5.8931 -0.6705 H 1 UNK 0.0233
35 H11 -1.1569 4.3812 -1.0689 H 1 UNK 0.0233
36 H12 -2.8434 -0.2432 2.1369 H 1 UNK 0.0625
37 H13 -4.1585 -1.1021 -2.4556 H 1 UNK 0.0632
38 H14 -5.1856 -0.1376 1.5047 H 1 UNK 0.0618
39 H15 -5.8424 -0.5669 -0.7919 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 19 1
2 2 7 ar
3 2 11 ar
4 3 7 1
5 3 10 ar
6 3 14 ar
7 4 9 2
8 4 13 1
9 5 6 ar
10 5 10 ar
11 6 14 ar
12 7 8 ar
13 8 9 1
14 8 12 ar
15 9 16 1
16 10 13 1
17 11 12 ar
18 11 15 1
19 14 17 1
20 15 18 1
21 16 19 ar
22 16 20 ar
23 19 21 ar
24 20 22 ar
25 21 23 ar
26 22 23 ar
27 5 24 1
28 12 25 1
29 13 26 1
30 13 27 1
31 15 28 1
32 15 29 1
33 17 30 1
34 17 31 1
35 17 32 1
36 18 33 1
37 18 34 1
38 18 35 1
39 20 36 1
40 21 37 1
41 22 38 1
42 23 39 1
@<TRIPOS>MOLECULE
FDBD01730
43 45 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.9736 -1.3640 1.2162 S.3 1 UNK -0.1199
2 N -4.3858 1.0920 0.1207 N.4 1 UNK 0.2311
3 C 0.3371 0.3980 0.0308 C.2 1 UNK -0.0131
4 C1 -0.0535 -0.9891 -0.2873 C.ar 1 UNK -0.0136
5 C2 1.7256 0.9178 -0.0737 C.ar 1 UNK -0.0042
6 C3 0.3907 -2.0361 0.5370 C.ar 1 UNK -0.0295
7 C4 -2.0418 0.7406 0.7458 C.3 1 UNK 0.0065
8 C5 -0.6345 1.1930 0.5205 C.2 1 UNK -0.0707
9 C6 -3.0207 1.5587 -0.0955 C.3 1 UNK -0.0289
10 C7 1.2706 -1.7425 1.7195 C.3 1 UNK 0.0240
11 C8 2.8734 0.2363 0.3907 C.ar 1 UNK 0.0159
12 C9 -0.8586 -1.2690 -1.4011 C.ar 1 UNK -0.0537
13 C10 0.0236 -3.3537 0.2294 C.ar 1 UNK -0.0572
14 C11 1.8981 2.1560 -0.7354 C.ar 1 UNK -0.0530
15 C12 4.1393 0.8313 0.1932 C.ar 1 UNK -0.0477
16 C13 -1.2195 -2.5838 -1.6931 C.ar 1 UNK -0.0612
17 C14 -0.7792 -3.6246 -0.8790 C.ar 1 UNK -0.0614
18 C15 3.1580 2.7242 -0.9146 C.ar 1 UNK -0.0611
19 C16 4.2806 2.0619 -0.4466 C.ar 1 UNK -0.0607
20 C17 -5.3254 1.8458 -0.7108 C.3 1 UNK -0.0433
21 C18 -4.7518 1.2074 1.5332 C.3 1 UNK -0.0433
22 H -4.4329 0.1089 -0.1469 H 1 UNK 0.2028
23 H1 -2.2860 0.8589 1.7808 H 1 UNK 0.0359
24 H2 -2.1201 -0.2869 0.4575 H 1 UNK 0.0359
25 H3 -0.3937 2.1692 0.7532 H 1 UNK 0.0580
26 H4 -2.9513 2.5891 0.1844 H 1 UNK 0.0817
27 H5 -2.7726 1.4427 -1.1298 H 1 UNK 0.0817
28 H6 0.8710 -0.9025 2.2483 H 1 UNK 0.0429
29 H7 1.2935 -2.6132 2.3410 H 1 UNK 0.0429
30 H8 -1.1849 -0.4995 -2.0064 H 1 UNK 0.0624
31 H9 0.3497 -4.1290 0.8274 H 1 UNK 0.0621
32 H10 1.0680 2.6524 -1.0954 H 1 UNK 0.0624
33 H11 4.9824 0.3418 0.5317 H 1 UNK 0.0629
34 H12 -1.8131 -2.7858 -2.5128 H 1 UNK 0.0618
35 H13 -1.0471 -4.5973 -1.0959 H 1 UNK 0.0618
36 H14 3.2539 3.6334 -1.3934 H 1 UNK 0.0618
37 H15 5.2171 2.4772 -0.5708 H 1 UNK 0.0618
38 H16 -5.2882 2.8809 -0.4423 H 1 UNK 0.0777
39 H17 -6.3164 1.4728 -0.5570 H 1 UNK 0.0777
40 H18 -5.0584 1.7348 -1.7410 H 1 UNK 0.0777
41 H19 -4.7073 2.2343 1.8304 H 1 UNK 0.0777
42 H20 -4.0699 0.6346 2.1263 H 1 UNK 0.0777
43 H21 -5.7458 0.8376 1.6755 H 1 UNK 0.0777
@<TRIPOS>BOND
1 1 10 1
2 1 11 1
3 2 9 1
4 2 20 1
5 2 21 1
6 3 4 1
7 3 5 1
8 3 8 2
9 4 6 ar
10 4 12 ar
11 5 11 ar
12 5 14 ar
13 6 10 1
14 6 13 ar
15 7 8 1
16 7 9 1
17 11 15 ar
18 12 16 ar
19 13 17 ar
20 14 18 ar
21 15 19 ar
22 16 17 ar
23 18 19 ar
24 2 22 1
25 7 23 1
26 7 24 1
27 8 25 1
28 9 26 1
29 9 27 1
30 10 28 1
31 10 29 1
32 12 30 1
33 13 31 1
34 14 32 1
35 15 33 1
36 16 34 1
37 17 35 1
38 18 36 1
39 19 37 1
40 20 38 1
41 20 39 1
42 20 40 1
43 21 41 1
44 21 42 1
45 21 43 1
@<TRIPOS>MOLECULE
FDBD01731
62 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 7.5190 1.5966 0.1332 S.O2 1 UNK 0.0403
2 O -0.6217 -3.0057 -0.1733 O.3 1 UNK -0.4942
3 O1 -2.7775 2.7765 -1.3171 O.2 1 UNK -0.1523
4 O2 -6.5948 4.5826 0.4695 O.2 1 UNK -0.2143
5 O3 8.8933 1.6306 -0.3312 O.2 1 UNK -0.1555
6 O4 6.5546 2.5657 -0.3480 O.2 1 UNK -0.1555
7 N -4.0471 1.4187 0.1486 N.am 1 UNK -0.0394
8 N1 -4.6401 3.6664 -0.3588 N.am 1 UNK -0.0485
9 N2 6.9224 -0.0086 -0.0493 N.pl3 1 UNK -0.2209
10 C -3.3941 -3.4923 0.1631 C.3 1 UNK -0.0090
11 C1 -2.8211 -2.1163 0.0695 C.ar 1 UNK 0.0064
12 C2 -1.4496 -1.9230 -0.0955 C.ar 1 UNK 0.1318
13 C3 -4.9422 -3.4469 0.3453 C.3 1 UNK -0.0559
14 C4 -3.1461 -4.4066 -1.0813 C.3 1 UNK -0.0559
15 C5 -2.7985 -4.2698 1.3767 C.3 1 UNK -0.0559
16 C6 -0.9325 -0.6303 -0.1802 C.ar 1 UNK 0.0303
17 C7 -3.6756 -1.0167 0.1500 C.ar 1 UNK 0.0170
18 C8 -3.1586 0.2760 0.0651 C.ar 1 UNK 0.2164
19 C9 -1.7870 0.4692 -0.0998 C.ar 1 UNK 0.0210
20 C10 0.4867 -0.4066 -0.3515 C.ar 1 UNK -0.0136
21 C11 1.3873 -0.8760 0.6050 C.ar 1 UNK -0.0462
22 C12 2.7677 -0.6665 0.4531 C.ar 1 UNK -0.0172
23 C13 0.9521 0.2773 -1.4707 C.ar 1 UNK -0.0533
24 C14 3.2411 0.0289 -0.6849 C.ar 1 UNK -0.0161
25 C15 2.3202 0.4943 -1.6376 C.ar 1 UNK -0.0534
26 C16 -3.7296 2.6161 -0.5492 C.2 1 UNK 0.6701
27 C17 -5.2216 1.3497 0.8911 C.2 1 UNK 0.1897
28 C18 3.6886 -1.1320 1.4057 C.ar 1 UNK -0.0522
29 C19 4.6215 0.2384 -0.8368 C.ar 1 UNK -0.0316
30 C20 5.5222 -0.2310 0.1196 C.ar 1 UNK 0.0483
31 C21 0.1403 -3.1503 -1.3687 C.3 1 UNK 0.0788
32 C22 5.0566 -0.9150 1.2387 C.ar 1 UNK -0.0387
33 C23 -6.0892 2.3545 1.0265 C.2 1 UNK 0.1164
34 C24 -5.8174 3.6393 0.3655 C.2 1 UNK 0.4200
35 C25 7.5709 1.7126 1.9074 C.3 1 UNK 0.0736
36 H -4.4145 4.5217 -0.7910 H 1 UNK 0.4575
37 H1 7.5303 -0.7526 -0.2642 H 1 UNK 0.1733
38 H2 -5.3824 -2.9181 -0.4742 H 1 UNK 0.0238
39 H3 -5.1790 -2.9466 1.2610 H 1 UNK 0.0238
40 H4 -5.3274 -4.4448 0.3741 H 1 UNK 0.0238
41 H5 -3.5337 -3.9297 -1.9572 H 1 UNK 0.0238
42 H6 -3.6395 -5.3452 -0.9383 H 1 UNK 0.0238
43 H7 -2.0954 -4.5705 -1.1998 H 1 UNK 0.0238
44 H8 -2.9351 -3.6962 2.2696 H 1 UNK 0.0238
45 H9 -1.7538 -4.4360 1.2159 H 1 UNK 0.0238
46 H10 -3.2980 -5.2107 1.4773 H 1 UNK 0.0238
47 H11 -4.6903 -1.1596 0.2724 H 1 UNK 0.0687
48 H12 -1.4045 1.4256 -0.1623 H 1 UNK 0.0690
49 H13 1.0356 -1.3823 1.4326 H 1 UNK 0.0630
50 H14 0.2849 0.6241 -2.1775 H 1 UNK 0.0624
51 H15 2.6589 1.0021 -2.4697 H 1 UNK 0.0624
52 H16 -5.4365 0.4610 1.3697 H 1 UNK 0.1381
53 H17 3.3499 -1.6398 2.2378 H 1 UNK 0.0624
54 H18 4.9732 0.7448 -1.6644 H 1 UNK 0.0642
55 H19 0.7433 -4.0318 -1.3029 H 1 UNK 0.0660
56 H20 0.7711 -2.2953 -1.4952 H 1 UNK 0.0660
57 H21 -0.5213 -3.2324 -2.2056 H 1 UNK 0.0660
58 H22 5.7238 -1.2619 1.9455 H 1 UNK 0.0637
59 H23 -6.9443 2.2307 1.5908 H 1 UNK 0.0780
60 H24 7.9311 2.6794 2.1912 H 1 UNK 0.0482
61 H25 8.2255 0.9602 2.2950 H 1 UNK 0.0482
62 H26 6.5874 1.5681 2.3032 H 1 UNK 0.0482
@<TRIPOS>BOND
1 1 5 2
2 1 6 2
3 1 9 1
4 1 35 1
5 2 12 1
6 2 31 1
7 3 26 2
8 4 34 2
9 7 18 1
10 7 26 am
11 7 27 1
12 8 26 am
13 8 34 am
14 9 30 1
15 10 11 1
16 10 13 1
17 10 14 1
18 10 15 1
19 11 12 ar
20 11 17 ar
21 12 16 ar
22 16 19 ar
23 16 20 1
24 17 18 ar
25 18 19 ar
26 20 21 ar
27 20 23 ar
28 21 22 ar
29 22 24 ar
30 22 28 ar
31 23 25 ar
32 24 25 ar
33 24 29 ar
34 27 33 2
35 28 32 ar
36 29 30 ar
37 30 32 ar
38 33 34 1
39 8 36 1
40 9 37 1
41 13 38 1
42 13 39 1
43 13 40 1
44 14 41 1
45 14 42 1
46 14 43 1
47 15 44 1
48 15 45 1
49 15 46 1
50 17 47 1
51 19 48 1
52 21 49 1
53 23 50 1
54 25 51 1
55 27 52 1
56 28 53 1
57 29 54 1
58 31 55 1
59 31 56 1
60 31 57 1
61 32 58 1
62 33 59 1
63 35 60 1
64 35 61 1
65 35 62 1
@<TRIPOS>MOLECULE
FDBD01732
37 38 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.0199 0.4911 0.0871 O.3 1 UNK -0.3627
2 O1 0.2316 -0.8797 0.9035 O.3 1 UNK -0.4855
3 O2 1.4241 1.6037 0.5335 O.3 1 UNK -0.4886
4 N -4.4687 -0.9115 -0.2746 N.4 1 UNK 0.2305
5 C -2.0949 -0.9128 0.3623 C.3 1 UNK 0.1321
6 C1 -3.1746 -1.5552 -0.5131 C.3 1 UNK -0.0034
7 C2 -4.3678 0.5290 -0.5145 C.3 1 UNK -0.0096
8 C3 -0.7268 -1.5165 0.0766 C.3 1 UNK 0.1208
9 C4 -3.2689 1.1322 0.3512 C.3 1 UNK 0.0882
10 C5 1.5110 -0.7860 0.4151 C.ar 1 UNK 0.1620
11 C6 2.0994 0.4596 0.2325 C.ar 1 UNK 0.1619
12 C7 2.2036 -1.9509 0.1070 C.ar 1 UNK -0.0163
13 C8 3.3998 0.5416 -0.2655 C.ar 1 UNK -0.0163
14 C9 3.5039 -1.8687 -0.3912 C.ar 1 UNK -0.0581
15 C10 4.1020 -0.6226 -0.5774 C.ar 1 UNK -0.0581
16 C11 1.2099 2.5289 -0.5306 C.3 1 UNK 0.0870
17 C12 0.4361 3.7178 -0.0019 C.3 1 UNK -0.0307
18 H -4.7526 -1.0732 0.6917 H 1 UNK 0.2015
19 H1 -5.1602 -1.3076 -0.9113 H 1 UNK 0.2015
20 H2 -2.3590 -1.0888 1.3841 H 1 UNK 0.0684
21 H3 -2.9080 -1.4419 -1.5432 H 1 UNK 0.0841
22 H4 -3.2508 -2.5938 -0.2675 H 1 UNK 0.0841
23 H5 -5.3014 0.9933 -0.2744 H 1 UNK 0.0836
24 H6 -4.1307 0.6951 -1.5446 H 1 UNK 0.0836
25 H7 -0.7447 -2.5653 0.2878 H 1 UNK 0.0725
26 H8 -0.4728 -1.3738 -0.9530 H 1 UNK 0.0725
27 H9 -3.1822 2.1764 0.1343 H 1 UNK 0.0613
28 H10 -3.5211 0.9908 1.3814 H 1 UNK 0.0613
29 H11 1.7584 -2.8715 0.2460 H 1 UNK 0.0655
30 H12 3.8424 1.4637 -0.4032 H 1 UNK 0.0655
31 H13 4.0234 -2.7300 -0.6220 H 1 UNK 0.0619
32 H14 5.0640 -0.5619 -0.9459 H 1 UNK 0.0619
33 H15 0.6512 2.0554 -1.3106 H 1 UNK 0.0694
34 H16 2.1512 2.8550 -0.9210 H 1 UNK 0.0694
35 H17 -0.5041 3.3869 0.3873 H 1 UNK 0.0262
36 H18 0.2679 4.4154 -0.7956 H 1 UNK 0.0262
37 H19 0.9975 4.1913 0.7762 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 5 1
2 1 9 1
3 2 8 1
4 2 10 1
5 3 11 1
6 3 16 1
7 4 6 1
8 4 7 1
9 5 6 1
10 5 8 1
11 7 9 1
12 10 11 ar
13 10 12 ar
14 11 13 ar
15 12 14 ar
16 13 15 ar
17 14 15 ar
18 16 17 1
19 4 18 1
20 4 19 1
21 5 20 1
22 6 21 1
23 6 22 1
24 7 23 1
25 7 24 1
26 8 25 1
27 8 26 1
28 9 27 1
29 9 28 1
30 12 29 1
31 13 30 1
32 14 31 1
33 15 32 1
34 16 33 1
35 16 34 1
36 17 35 1
37 17 36 1
38 17 37 1
@<TRIPOS>MOLECULE
FDBD01733
55 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 7.5534 -1.6939 -1.2788 Cl 1 UNK -0.0835
2 O -5.3136 1.8868 -0.0068 O.2 1 UNK -0.1729
3 N 0.2210 0.8227 -0.7526 N.4 1 UNK 0.2376
4 N1 2.9737 0.3605 -0.1459 N.pl3 1 UNK -0.3197
5 N2 -3.2295 0.8589 0.3651 N.am 1 UNK 0.1124
6 N3 -5.0092 -0.4300 0.1545 N.am 1 UNK -0.0900
7 N4 -2.8008 -0.4359 0.4954 N.2 1 UNK 0.2222
8 C 0.9478 -0.2793 -1.3952 C.3 1 UNK -0.0158
9 C1 1.1301 1.9512 -0.5189 C.3 1 UNK -0.0158
10 C2 2.1025 -0.7624 -0.5148 C.3 1 UNK 0.0525
11 C3 2.2921 1.5426 0.3901 C.3 1 UNK 0.0525
12 C4 -0.9125 1.2393 -1.5775 C.3 1 UNK -0.0258
13 C5 -1.7308 2.3473 -0.9081 C.3 1 UNK 0.0507
14 C6 -2.3169 1.9661 0.4499 C.3 1 UNK 0.2027
15 C7 4.2829 0.0727 0.2554 C.ar 1 UNK 0.0314
16 C8 -4.6157 0.8950 0.1500 C.2 1 UNK 0.6224
17 C9 -3.8840 -1.1448 0.3661 C.2 1 UNK 0.3729
18 C10 5.1772 -0.5935 -0.6063 C.ar 1 UNK -0.0223
19 C11 4.7469 0.4417 1.5339 C.ar 1 UNK -0.0406
20 C12 -6.3626 -0.9177 -0.0328 C.3 1 UNK 0.0920
21 C13 -3.9077 -2.6346 0.4337 C.3 1 UNK 0.0554
22 C14 6.4825 -0.8791 -0.2058 C.ar 1 UNK 0.0427
23 C15 6.0522 0.1560 1.9344 C.ar 1 UNK -0.0586
24 C16 6.9199 -0.5044 1.0645 C.ar 1 UNK -0.0433
25 C17 -7.0933 -1.0326 1.2942 C.3 1 UNK -0.0280
26 C18 -3.7054 -3.2324 -0.9436 C.3 1 UNK -0.0541
27 H -0.1405 0.4998 0.1449 H 1 UNK 0.2034
28 H1 1.3397 0.0591 -2.3316 H 1 UNK 0.0830
29 H2 0.2696 -1.0933 -1.5446 H 1 UNK 0.0830
30 H3 0.5867 2.7477 -0.0550 H 1 UNK 0.0830
31 H4 1.5292 2.2671 -1.4601 H 1 UNK 0.0830
32 H5 1.7054 -1.2066 0.3740 H 1 UNK 0.0516
33 H6 2.6771 -1.4806 -1.0616 H 1 UNK 0.0516
34 H7 2.9894 2.3516 0.4551 H 1 UNK 0.0516
35 H8 1.9061 1.3087 1.3603 H 1 UNK 0.0516
36 H9 -1.5470 0.3942 -1.7453 H 1 UNK 0.0816
37 H10 -0.5278 1.6227 -2.4994 H 1 UNK 0.0816
38 H11 -2.5384 2.6073 -1.5601 H 1 UNK 0.0380
39 H12 -1.0578 3.1605 -0.7328 H 1 UNK 0.0380
40 H13 -1.5154 1.7004 1.1070 H 1 UNK 0.1071
41 H14 -2.8632 2.8100 0.8163 H 1 UNK 0.1071
42 H15 4.8616 -0.8743 -1.5479 H 1 UNK 0.0651
43 H16 4.1114 0.9306 2.1836 H 1 UNK 0.0636
44 H17 -6.3254 -1.8818 -0.4954 H 1 UNK 0.0730
45 H18 -6.8908 -0.2227 -0.6516 H 1 UNK 0.0730
46 H19 -4.8526 -2.9544 0.8209 H 1 UNK 0.0386
47 H20 -3.1158 -2.9643 1.0734 H 1 UNK 0.0386
48 H21 6.3759 0.4332 2.8743 H 1 UNK 0.0619
49 H22 7.8856 -0.7158 1.3608 H 1 UNK 0.0632
50 H23 -6.5777 -1.7249 1.9265 H 1 UNK 0.0266
51 H24 -8.0907 -1.3802 1.1232 H 1 UNK 0.0266
52 H25 -7.1261 -0.0735 1.7675 H 1 UNK 0.0266
53 H26 -4.4927 -2.9088 -1.5920 H 1 UNK 0.0235
54 H27 -3.7167 -4.3001 -0.8742 H 1 UNK 0.0235
55 H28 -2.7640 -2.9105 -1.3374 H 1 UNK 0.0235
@<TRIPOS>BOND
1 1 22 1
2 2 16 2
3 3 8 1
4 3 9 1
5 3 12 1
6 4 10 1
7 4 11 1
8 4 15 1
9 5 7 1
10 5 14 1
11 5 16 am
12 6 16 am
13 6 17 1
14 6 20 1
15 7 17 2
16 8 10 1
17 9 11 1
18 12 13 1
19 13 14 1
20 15 18 ar
21 15 19 ar
22 17 21 1
23 18 22 ar
24 19 23 ar
25 20 25 1
26 21 26 1
27 22 24 ar
28 23 24 ar
29 3 27 1
30 8 28 1
31 8 29 1
32 9 30 1
33 9 31 1
34 10 32 1
35 10 33 1
36 11 34 1
37 11 35 1
38 12 36 1
39 12 37 1
40 13 38 1
41 13 39 1
42 14 40 1
43 14 41 1
44 18 42 1
45 19 43 1
46 20 44 1
47 20 45 1
48 21 46 1
49 21 47 1
50 23 48 1
51 24 49 1
52 25 50 1
53 25 51 1
54 25 52 1
55 26 53 1
56 26 54 1
57 26 55 1
@<TRIPOS>MOLECULE
FDBD01734
57 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 7.7689 -1.9785 0.1507 F 1 UNK -0.1659
2 F1 6.0274 -2.5822 1.2938 F 1 UNK -0.1659
3 F2 6.0281 -2.7874 -0.8710 F 1 UNK -0.1659
4 N -4.5910 0.0807 0.6529 N.ar 1 UNK -0.1643
5 N1 -6.1357 1.5005 0.0768 N.ar 1 UNK -0.2208
6 N2 -4.9222 2.1712 0.2563 N.ar 1 UNK -0.1078
7 N3 -0.2725 1.6004 -0.0432 N.4 1 UNK 0.2379
8 N4 2.5290 1.0622 -0.1886 N.pl3 1 UNK -0.3197
9 C -5.4964 -2.0811 0.6353 C.3 1 UNK 0.0327
10 C1 -6.6331 -1.0381 0.3340 C.3 1 UNK 0.0717
11 C2 -5.3829 -2.9371 -0.6343 C.3 1 UNK -0.0436
12 C3 -7.1873 -1.4212 -1.0340 C.3 1 UNK -0.0385
13 C4 -4.2099 -1.2758 0.9577 C.3 1 UNK 0.1576
14 C5 -6.0269 -2.1123 -1.7390 C.3 1 UNK -0.0518
15 C6 -5.8938 0.2390 0.3233 C.ar 1 UNK 0.2793
16 C7 -4.0060 1.2832 0.6041 C.ar 1 UNK 0.3030
17 C8 -2.5845 1.5144 0.9007 C.3 1 UNK 0.0936
18 C9 -1.6880 1.4008 -0.3517 C.3 1 UNK -0.0203
19 C10 0.4817 1.9117 -1.2634 C.3 1 UNK -0.0157
20 C11 0.2880 0.4050 0.5990 C.3 1 UNK -0.0157
21 C12 1.9553 2.1784 -0.9465 C.3 1 UNK 0.0525
22 C13 1.7545 0.6222 0.9787 C.3 1 UNK 0.0525
23 C14 3.9162 0.8802 -0.1639 C.ar 1 UNK 0.0305
24 C15 4.4496 -0.4015 -0.0287 C.ar 1 UNK -0.0290
25 C16 4.7657 1.9811 -0.2740 C.ar 1 UNK -0.0406
26 C17 5.8324 -0.5823 -0.0035 C.ar 1 UNK 0.0566
27 C18 6.1486 1.8003 -0.2490 C.ar 1 UNK -0.0595
28 C19 6.6818 0.5186 -0.1138 C.ar 1 UNK -0.0500
29 C20 6.4031 -1.9523 0.1415 C.3 1 UNK 0.4175
30 H -6.9983 1.8977 -0.1828 H 1 UNK 0.1946
31 H1 -0.1954 2.3873 0.6012 H 1 UNK 0.2035
32 H2 -5.6816 -2.7245 1.4699 H 1 UNK 0.0371
33 H3 -7.4565 -0.9909 1.0157 H 1 UNK 0.0430
34 H4 -5.9025 -3.8639 -0.5082 H 1 UNK 0.0270
35 H5 -4.3654 -3.1787 -0.8608 H 1 UNK 0.0270
36 H6 -7.4932 -0.5502 -1.5750 H 1 UNK 0.0274
37 H7 -8.0500 -2.0499 -0.9607 H 1 UNK 0.0274
38 H8 -3.9409 -1.3773 1.9884 H 1 UNK 0.1035
39 H9 -3.3555 -1.6077 0.4057 H 1 UNK 0.1035
40 H10 -6.3793 -2.7408 -2.5300 H 1 UNK 0.0266
41 H11 -5.3471 -1.4243 -2.1966 H 1 UNK 0.0266
42 H12 -2.2625 0.7897 1.6190 H 1 UNK 0.0443
43 H13 -2.4908 2.5121 1.2757 H 1 UNK 0.0443
44 H14 -1.8132 0.4269 -0.7768 H 1 UNK 0.0820
45 H15 -1.9844 2.1680 -1.0361 H 1 UNK 0.0820
46 H16 0.0600 2.7812 -1.7228 H 1 UNK 0.0830
47 H17 0.4223 1.0718 -1.9236 H 1 UNK 0.0830
48 H18 0.2207 -0.4203 -0.0787 H 1 UNK 0.0830
49 H19 -0.2686 0.2047 1.4906 H 1 UNK 0.0830
50 H20 2.4962 2.2970 -1.8620 H 1 UNK 0.0516
51 H21 2.0264 3.0688 -0.3574 H 1 UNK 0.0516
52 H22 1.8134 1.3695 1.7422 H 1 UNK 0.0516
53 H23 2.1601 -0.3019 1.3344 H 1 UNK 0.0516
54 H24 3.8211 -1.2160 0.0527 H 1 UNK 0.0641
55 H25 4.3710 2.9294 -0.3740 H 1 UNK 0.0636
56 H26 6.7771 2.6148 -0.3305 H 1 UNK 0.0618
57 H27 7.7049 0.3847 -0.0954 H 1 UNK 0.0623
@<TRIPOS>BOND
1 1 29 1
2 2 29 1
3 3 29 1
4 4 13 1
5 4 15 ar
6 4 16 ar
7 5 6 ar
8 5 15 ar
9 6 16 ar
10 7 18 1
11 7 19 1
12 7 20 1
13 8 21 1
14 8 22 1
15 8 23 1
16 9 10 1
17 9 11 1
18 9 13 1
19 10 12 1
20 10 15 1
21 11 14 1
22 12 14 1
23 16 17 1
24 17 18 1
25 19 21 1
26 20 22 1
27 23 24 ar
28 23 25 ar
29 24 26 ar
30 25 27 ar
31 26 28 ar
32 26 29 1
33 27 28 ar
34 5 30 1
35 7 31 1
36 9 32 1
37 10 33 1
38 11 34 1
39 11 35 1
40 12 36 1
41 12 37 1
42 13 38 1
43 13 39 1
44 14 40 1
45 14 41 1
46 17 42 1
47 17 43 1
48 18 44 1
49 18 45 1
50 19 46 1
51 19 47 1
52 20 48 1
53 20 49 1
54 21 50 1
55 21 51 1
56 22 52 1
57 22 53 1
58 24 54 1
59 25 55 1
60 27 56 1
61 28 57 1
@<TRIPOS>MOLECULE
FDBD01735
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 6.6308 -2.2125 -0.5367 Cl 1 UNK -0.0835
2 N -0.7026 0.0391 0.6988 N.4 1 UNK 0.2377
3 N1 2.0970 0.1255 0.1383 N.3 1 UNK -0.3197
4 N2 -5.2161 0.3100 1.1611 N.4 1 UNK -0.1689
5 N3 -6.3870 -0.1055 0.6487 N.4 1 UNK -0.1288
6 C -0.2098 0.6733 -0.5299 C.3 1 UNK -0.0157
7 C1 0.1616 -1.0922 1.0581 C.3 1 UNK -0.0157
8 C2 1.2178 1.1941 -0.3460 C.3 1 UNK 0.0525
9 C3 1.6010 -0.6296 1.2958 C.3 1 UNK 0.0525
10 C4 -2.0851 -0.4060 0.5278 C.3 1 UNK -0.0262
11 C5 -3.0139 0.7777 0.2451 C.3 1 UNK 0.0331
12 C6 3.4818 0.2364 -0.0301 C.3 1 UNK 0.0314
13 C7 -4.4434 0.3500 0.0888 C.3 1 UNK 0.0847
14 C8 4.2891 -0.9086 -0.1832 C.3 1 UNK -0.0223
15 C9 4.1107 1.4973 -0.0525 C.3 1 UNK -0.0406
16 C10 -5.0729 -0.0239 -1.0941 C.3 1 UNK 0.0315
17 C11 -6.3542 -0.3201 -0.6979 C.3 1 UNK 0.2046
18 C12 5.6691 -0.7972 -0.3519 C.3 1 UNK 0.0427
19 C13 5.4909 1.6086 -0.2211 C.3 1 UNK -0.0586
20 C14 6.2700 0.4614 -0.3708 C.3 1 UNK -0.0433
21 C15 -7.5347 -0.7777 -1.4483 C.3 1 UNK 0.0229
22 H -0.6802 0.7239 1.4544 H 1 UNK 0.2035
23 H1 -4.9915 0.5284 2.0944 H 1 UNK 0.2361
24 H2 -7.1944 -0.2424 1.1952 H 1 UNK 0.4868
25 H3 -0.8509 1.4921 -0.7820 H 1 UNK 0.0830
26 H4 -0.2074 -0.0568 -1.3121 H 1 UNK 0.0830
27 H5 0.1509 -1.8072 0.2621 H 1 UNK 0.0830
28 H6 -0.2089 -1.5306 1.9611 H 1 UNK 0.0830
29 H7 1.5849 1.5536 -1.2846 H 1 UNK 0.0516
30 H8 1.2069 1.9855 0.3740 H 1 UNK 0.0516
31 H9 1.6309 -0.0039 2.1633 H 1 UNK 0.0516
32 H10 2.2213 -1.4896 1.4392 H 1 UNK 0.0516
33 H11 -2.4073 -0.8973 1.4221 H 1 UNK 0.0818
34 H12 -2.1258 -1.0766 -0.3050 H 1 UNK 0.0818
35 H13 -2.6967 1.2570 -0.6574 H 1 UNK 0.0381
36 H14 -2.9595 1.4452 1.0796 H 1 UNK 0.0381
37 H15 3.8525 -1.8436 -0.1703 H 1 UNK 0.0651
38 H16 3.5416 2.3511 0.0575 H 1 UNK 0.0636
39 H17 -4.6722 -0.0682 -2.0441 H 1 UNK 0.0699
40 H18 5.9356 2.5398 -0.2351 H 1 UNK 0.0619
41 H19 7.2911 0.5438 -0.4956 H 1 UNK 0.0632
42 H20 -8.3590 -0.8993 -0.7770 H 1 UNK 0.0337
43 H21 -7.3172 -1.7135 -1.9193 H 1 UNK 0.0337
44 H22 -7.7861 -0.0530 -2.1942 H 1 UNK 0.0337
@<TRIPOS>BOND
1 1 18 1
2 2 6 1
3 2 7 1
4 2 10 1
5 3 8 1
6 3 9 1
7 3 12 1
8 4 5 1
9 4 13 1
10 5 17 1
11 6 8 1
12 7 9 1
13 10 11 1
14 11 13 1
15 12 14 1
16 12 15 1
17 13 16 1
18 14 18 1
19 15 19 1
20 16 17 1
21 17 21 1
22 18 20 1
23 19 20 1
24 2 22 1
25 4 23 1
26 5 24 1
27 6 25 1
28 6 26 1
29 7 27 1
30 7 28 1
31 8 29 1
32 8 30 1
33 9 31 1
34 9 32 1
35 10 33 1
36 10 34 1
37 11 35 1
38 11 36 1
39 14 37 1
40 15 38 1
41 16 39 1
42 19 40 1
43 20 41 1
44 21 42 1
45 21 43 1
46 21 44 1
@<TRIPOS>MOLECULE
FDBD01736
58 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 4.3537 2.5205 -1.1425 S.3 1 UNK -0.0542
2 O 2.0292 -3.7844 -0.2095 O.3 1 UNK -0.4904
3 O1 6.4671 2.7805 2.0763 O.2 1 UNK -0.2741
4 O2 5.1577 4.9382 -1.7912 O.2 1 UNK -0.2625
5 O3 -3.7586 -0.0950 -1.3398 O.3 1 UNK -0.4379
6 O4 -7.2506 3.6060 0.8292 O.3 1 UNK -0.4951
7 N -0.8003 -3.7150 -0.5143 N.pl3 1 UNK -0.3148
8 N1 5.9164 4.0249 0.2065 N.am 1 UNK -0.2463
9 N2 -1.9567 -2.6845 1.2773 N.ar 1 UNK -0.2205
10 N3 -3.4530 -0.8487 0.8318 N.ar 1 UNK -0.2010
11 C 4.9337 1.8602 0.4500 C.3 1 UNK 0.0945
12 C1 5.6521 0.5363 0.2579 C.3 1 UNK -0.0069
13 C2 4.6872 -0.6149 0.1339 C.ar 1 UNK -0.0456
14 C3 5.8576 2.9125 1.0203 C.2 1 UNK 0.2336
15 C4 4.2087 -0.9910 -1.1213 C.ar 1 UNK -0.0551
16 C5 4.2725 -1.3041 1.2735 C.ar 1 UNK -0.0551
17 C6 -0.1420 -4.6304 0.3884 C.3 1 UNK 0.0474
18 C7 2.9011 -2.7453 -0.0971 C.ar 1 UNK 0.1206
19 C8 1.1548 -4.0205 0.8929 C.3 1 UNK 0.1052
20 C9 3.3157 -2.0561 -1.2368 C.ar 1 UNK -0.0197
21 C10 3.3795 -2.3692 1.1581 C.ar 1 UNK -0.0197
22 C11 5.2091 4.0377 -0.9670 C.2 1 UNK 0.2789
23 C12 -1.6985 -2.7465 -0.0457 C.ar 1 UNK 0.1279
24 C13 -0.5010 -3.8060 -1.9440 C.3 1 UNK 0.0021
25 C14 -2.2703 -1.9059 -0.9785 C.ar 1 UNK 0.0403
26 C15 -3.1488 -0.9671 -0.4774 C.ar 1 UNK 0.2251
27 C16 -2.8302 -1.7263 1.6413 C.ar 1 UNK 0.1218
28 C17 -4.6303 0.8286 -0.7980 C.ar 1 UNK 0.1306
29 C18 -4.1576 2.0736 -0.3827 C.ar 1 UNK -0.0158
30 C19 -5.9836 0.5171 -0.6665 C.ar 1 UNK -0.0158
31 C20 -6.3914 2.6953 0.2957 C.ar 1 UNK 0.1203
32 C21 -5.0381 3.0068 0.1642 C.ar 1 UNK -0.0165
33 C22 -6.8641 1.4504 -0.1197 C.ar 1 UNK -0.0165
34 C23 -8.6208 3.2221 0.9347 C.3 1 UNK 0.0788
35 H 6.4615 4.8024 0.4665 H 1 UNK 0.1583
36 H1 4.1194 1.6611 1.1149 H 1 UNK 0.0515
37 H2 6.2899 0.3637 1.0995 H 1 UNK 0.0329
38 H3 6.2168 0.5944 -0.6491 H 1 UNK 0.0329
39 H4 4.5155 -0.4811 -1.9645 H 1 UNK 0.0621
40 H5 4.6265 -1.0259 2.2021 H 1 UNK 0.0621
41 H6 0.0727 -5.5432 -0.1269 H 1 UNK 0.0497
42 H7 -0.7852 -4.8261 1.2208 H 1 UNK 0.0497
43 H8 0.9452 -3.0947 1.3867 H 1 UNK 0.0712
44 H9 1.6218 -4.6937 1.5810 H 1 UNK 0.0712
45 H10 2.9617 -2.3343 -2.1654 H 1 UNK 0.0654
46 H11 3.0727 -2.8790 2.0013 H 1 UNK 0.0654
47 H12 0.1995 -4.5972 -2.1121 H 1 UNK 0.0428
48 H13 -0.0815 -2.8808 -2.2802 H 1 UNK 0.0428
49 H14 -1.4021 -4.0065 -2.4850 H 1 UNK 0.0428
50 H15 -2.0550 -1.9748 -1.9854 H 1 UNK 0.0705
51 H16 -3.0453 -1.6572 2.6483 H 1 UNK 0.1049
52 H17 -3.1564 2.3041 -0.4801 H 1 UNK 0.0655
53 H18 -6.3333 -0.4039 -0.9738 H 1 UNK 0.0655
54 H19 -4.6884 3.9278 0.4716 H 1 UNK 0.0655
55 H20 -7.8653 1.2199 -0.0224 H 1 UNK 0.0655
56 H21 -9.1833 4.0230 1.3671 H 1 UNK 0.0660
57 H22 -8.7013 2.3541 1.5552 H 1 UNK 0.0660
58 H23 -9.0053 3.0012 -0.0391 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 11 1
2 1 22 1
3 2 18 1
4 2 19 1
5 3 14 2
6 4 22 2
7 5 26 1
8 5 28 1
9 6 31 1
10 6 34 1
11 7 17 1
12 7 23 1
13 7 24 1
14 8 14 am
15 8 22 am
16 9 23 ar
17 9 27 ar
18 10 26 ar
19 10 27 ar
20 11 12 1
21 11 14 1
22 12 13 1
23 13 15 ar
24 13 16 ar
25 15 20 ar
26 16 21 ar
27 17 19 1
28 18 20 ar
29 18 21 ar
30 23 25 ar
31 25 26 ar
32 28 29 ar
33 28 30 ar
34 29 32 ar
35 30 33 ar
36 31 32 ar
37 31 33 ar
38 8 35 1
39 11 36 1
40 12 37 1
41 12 38 1
42 15 39 1
43 16 40 1
44 17 41 1
45 17 42 1
46 19 43 1
47 19 44 1
48 20 45 1
49 21 46 1
50 24 47 1
51 24 48 1
52 24 49 1
53 25 50 1
54 27 51 1
55 29 52 1
56 30 53 1
57 32 54 1
58 33 55 1
59 34 56 1
60 34 57 1
61 34 58 1
@<TRIPOS>MOLECULE
FDBD01737
45 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 1.9849 -1.9022 -0.6516 S.3 1 UNK -0.0961
2 S1 -0.1654 -3.6103 0.6451 S.2 1 UNK -0.0688
3 S2 -3.0328 0.7597 -0.3224 S.2 1 UNK -0.0821
4 O 3.5231 -0.4366 -3.0164 O.3 1 UNK -0.3857
5 O1 -4.8295 3.1343 -0.7628 O.2 1 UNK -0.2698
6 N 4.0426 1.2264 0.2451 N.4 1 UNK 0.2326
7 N1 -0.5656 -1.2064 -0.2173 N.ar 1 UNK -0.2322
8 N2 -6.7248 2.2395 0.1077 N.am 1 UNK -0.3249
9 C 5.2128 1.2871 1.1272 C.3 1 UNK -0.0203
10 C1 4.3367 0.4391 -0.9403 C.3 1 UNK -0.0058
11 C2 3.1377 0.3552 -1.8909 C.3 1 UNK 0.1041
12 C3 6.3806 1.9404 0.3788 C.3 1 UNK -0.0193
13 C4 5.5857 -0.1401 1.5420 C.3 1 UNK -0.0193
14 C5 4.8500 2.1163 2.3636 C.3 1 UNK -0.0193
15 C6 1.8380 -0.2062 -1.2981 C.3 1 UNK 0.0312
16 C7 0.3304 -2.1487 -0.0868 C.ar 1 UNK 0.1353
17 C8 -1.7586 -1.6672 0.3046 C.ar 1 UNK 0.0860
18 C9 -2.9737 -0.8321 0.3079 C.ar 1 UNK 0.0388
19 C10 -1.7376 -2.9471 0.8177 C.ar 1 UNK 0.0047
20 C11 -4.1919 -1.2321 0.8131 C.ar 1 UNK -0.0447
21 C12 -4.6899 0.9164 0.0801 C.ar 1 UNK 0.0742
22 C13 -5.1856 -0.2196 0.6812 C.ar 1 UNK -0.0419
23 C14 -5.3673 2.1343 -0.2275 C.2 1 UNK 0.2482
24 H 4.3444 -0.0843 -3.3935 H 1 UNK 0.2101
25 H1 3.7852 2.1725 -0.0361 H 1 UNK 0.2020
26 H2 3.2727 0.7867 0.7495 H 1 UNK 0.2020
27 H3 -7.2185 3.0675 -0.0922 H 1 UNK 0.1453
28 H4 -7.1842 1.4854 0.5429 H 1 UNK 0.1453
29 H5 4.6069 -0.5511 -0.6381 H 1 UNK 0.0840
30 H6 5.1377 0.9187 -1.4630 H 1 UNK 0.0840
31 H7 2.8978 1.3661 -2.1468 H 1 UNK 0.0655
32 H8 6.6254 1.3538 -0.4819 H 1 UNK 0.0287
33 H9 7.2313 1.9974 1.0253 H 1 UNK 0.0287
34 H10 6.1001 2.9259 0.0707 H 1 UNK 0.0287
35 H11 5.8371 -0.7102 0.6721 H 1 UNK 0.0287
36 H12 4.7549 -0.5956 2.0391 H 1 UNK 0.0287
37 H13 6.4255 -0.1111 2.2044 H 1 UNK 0.0287
38 H14 4.5915 3.1102 2.0632 H 1 UNK 0.0287
39 H15 5.6879 2.1511 3.0281 H 1 UNK 0.0287
40 H16 4.0173 1.6666 2.8629 H 1 UNK 0.0287
41 H17 1.5309 0.4330 -0.4969 H 1 UNK 0.0407
42 H18 1.1259 -0.2416 -2.0960 H 1 UNK 0.0407
43 H19 -2.5445 -3.4317 1.2408 H 1 UNK 0.0716
44 H20 -4.3642 -2.1569 1.2374 H 1 UNK 0.0630
45 H21 -6.1619 -0.3249 0.9987 H 1 UNK 0.0631
@<TRIPOS>BOND
1 1 15 1
2 1 16 1
3 2 16 ar
4 2 19 ar
5 3 18 ar
6 3 21 ar
7 4 11 1
8 5 23 2
9 6 9 1
10 6 10 1
11 7 16 ar
12 7 17 ar
13 8 23 am
14 9 12 1
15 9 13 1
16 9 14 1
17 10 11 1
18 11 15 1
19 17 18 1
20 17 19 ar
21 18 20 ar
22 20 22 ar
23 21 22 ar
24 21 23 1
25 4 24 1
26 6 25 1
27 6 26 1
28 8 27 1
29 8 28 1
30 10 29 1
31 10 30 1
32 11 31 1
33 12 32 1
34 12 33 1
35 12 34 1
36 13 35 1
37 13 36 1
38 13 37 1
39 14 38 1
40 14 39 1
41 14 40 1
42 15 41 1
43 15 42 1
44 19 43 1
45 20 44 1
46 22 45 1
@<TRIPOS>MOLECULE
FDBD01738
46 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.7437 -0.3844 0.7567 O.3 1 UNK -0.4864
2 O1 -3.4242 0.6438 -0.8709 O.3 1 UNK -0.4257
3 O2 -4.1283 0.3788 1.3458 O.2 1 UNK -0.2507
4 N 5.1249 0.9429 0.1310 N.4 1 UNK 0.2333
5 C 0.1209 -2.5937 -0.0481 C.3 1 UNK -0.0179
6 C1 -0.3676 -1.1827 -0.0508 C.ar 1 UNK 0.0003
7 C2 0.4822 -0.1424 0.3578 C.ar 1 UNK 0.1247
8 C3 -1.6734 -0.9138 -0.4613 C.ar 1 UNK -0.0121
9 C4 0.1257 -3.2159 -1.4565 C.3 1 UNK -0.0585
10 C5 -0.6767 -3.4893 0.9177 C.3 1 UNK -0.0585
11 C6 -1.3127 1.4420 -0.0651 C.ar 1 UNK -0.0046
12 C7 -0.0070 1.1731 0.3453 C.ar 1 UNK -0.0133
13 C8 -2.1459 0.3985 -0.4684 C.ar 1 UNK 0.1350
14 C9 2.7280 0.6189 0.5434 C.3 1 UNK 0.1291
15 C10 4.0809 -0.0528 0.3710 C.3 1 UNK 0.0026
16 C11 -1.8018 2.8528 -0.0664 C.3 1 UNK -0.0361
17 C12 4.8114 1.7359 -1.0570 C.3 1 UNK -0.0432
18 C13 6.4267 0.2933 -0.0169 C.3 1 UNK -0.0432
19 C14 -4.3684 0.6069 0.1676 C.2 1 UNK 0.3092
20 C15 -5.7383 0.8879 -0.3750 C.3 1 UNK 0.0336
21 H 5.1657 1.5685 0.9356 H 1 UNK 0.2029
22 H1 1.1318 -2.5448 0.2992 H 1 UNK 0.0345
23 H2 -2.2898 -1.6858 -0.7597 H 1 UNK 0.0658
24 H3 -0.8775 -3.2745 -1.8239 H 1 UNK 0.0235
25 H4 0.5468 -4.1985 -1.4109 H 1 UNK 0.0235
26 H5 0.7111 -2.6071 -2.1134 H 1 UNK 0.0235
27 H6 -1.6929 -3.5524 0.5886 H 1 UNK 0.0235
28 H7 -0.6457 -3.0693 1.9014 H 1 UNK 0.0235
29 H8 -0.2457 -4.4685 0.9342 H 1 UNK 0.0235
30 H9 0.6052 1.9489 0.6426 H 1 UNK 0.0658
31 H10 2.7583 1.2782 1.3856 H 1 UNK 0.0751
32 H11 2.4878 1.1842 -0.3328 H 1 UNK 0.0751
33 H12 4.3163 -0.6017 1.2588 H 1 UNK 0.0848
34 H13 4.0334 -0.7116 -0.4708 H 1 UNK 0.0848
35 H14 -1.0213 3.5012 0.2731 H 1 UNK 0.0279
36 H15 -2.6456 2.9384 0.5860 H 1 UNK 0.0279
37 H16 -2.0890 3.1298 -1.0592 H 1 UNK 0.0279
38 H17 4.7646 1.0943 -1.9120 H 1 UNK 0.0777
39 H18 5.5731 2.4727 -1.2052 H 1 UNK 0.0777
40 H19 3.8672 2.2210 -0.9230 H 1 UNK 0.0777
41 H20 6.4019 -0.3679 -0.8578 H 1 UNK 0.0777
42 H21 6.6498 -0.2642 0.8687 H 1 UNK 0.0777
43 H22 7.1809 1.0367 -0.1698 H 1 UNK 0.0777
44 H23 -5.6769 1.0536 -1.4303 H 1 UNK 0.0342
45 H24 -6.1383 1.7592 0.1001 H 1 UNK 0.0342
46 H25 -6.3769 0.0514 -0.1819 H 1 UNK 0.0342
@<TRIPOS>BOND
1 1 7 1
2 1 14 1
3 2 13 1
4 2 19 1
5 3 19 2
6 4 15 1
7 4 17 1
8 4 18 1
9 5 6 1
10 5 9 1
11 5 10 1
12 6 7 ar
13 6 8 ar
14 7 12 ar
15 8 13 ar
16 11 12 ar
17 11 13 ar
18 11 16 1
19 14 15 1
20 19 20 1
21 4 21 1
22 5 22 1
23 8 23 1
24 9 24 1
25 9 25 1
26 9 26 1
27 10 27 1
28 10 28 1
29 10 29 1
30 12 30 1
31 14 31 1
32 14 32 1
33 15 33 1
34 15 34 1
35 16 35 1
36 16 36 1
37 16 37 1
38 17 38 1
39 17 39 1
40 17 40 1
41 18 41 1
42 18 42 1
43 18 43 1
44 20 44 1
45 20 45 1
46 20 46 1
@<TRIPOS>MOLECULE
FDBD01739
61 66 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6973 1.5741 0.9388 O.3 1 UNK -0.4811
2 O1 -1.5198 3.7592 -0.2305 O.3 1 UNK -0.3841
3 O2 1.7944 0.7055 -0.2726 O.3 1 UNK -0.4830
4 O3 8.0908 -0.4599 -0.0932 O.3 1 UNK -0.3693
5 N -4.6987 -1.8155 0.8052 N.4 1 UNK 0.2359
6 N1 5.3000 -0.2270 0.4149 N.4 1 UNK 0.2409
7 C -2.8235 0.3998 0.7595 C.3 1 UNK 0.0553
8 C1 -4.1093 0.3863 -0.0813 C.3 1 UNK 0.0339
9 C2 -4.3868 -1.1052 -0.4586 C.3 1 UNK -0.0097
10 C3 -2.1525 1.7677 1.0257 C.3 1 UNK 0.1402
11 C4 -3.0468 -0.4165 2.0478 C.3 1 UNK 0.0015
12 C5 -1.7254 -0.2072 -0.0499 C.ar 1 UNK 0.0120
13 C6 -3.2306 -1.7411 -1.3047 C.3 1 UNK 0.0165
14 C7 -3.5947 -1.8262 1.7702 C.3 1 UNK -0.0309
15 C8 -1.8541 -1.2355 -0.9661 C.ar 1 UNK -0.0345
16 C9 -2.6183 2.9057 0.0804 C.3 1 UNK 0.1110
17 C10 -4.0136 1.3250 -1.2569 C.2 1 UNK -0.0761
18 C11 -0.5423 0.4689 0.1463 C.ar 1 UNK 0.1666
19 C12 -3.3133 2.4664 -1.1810 C.2 1 UNK -0.0558
20 C13 -0.6921 -1.6630 -1.6107 C.ar 1 UNK -0.0544
21 C14 -5.2401 -3.1550 0.6002 C.3 1 UNK -0.0428
22 C15 0.6190 0.0602 -0.4716 C.ar 1 UNK 0.1625
23 C16 0.5395 -1.0301 -1.3475 C.ar 1 UNK -0.0160
24 C17 2.9930 -0.0624 -0.4019 C.3 1 UNK 0.1293
25 C18 4.0581 0.5386 0.5014 C.3 1 UNK 0.0033
26 C19 5.8375 -0.1965 -0.9524 C.3 1 UNK -0.0077
27 C20 6.2989 0.2906 1.3603 C.3 1 UNK -0.0077
28 C21 7.1384 -0.9917 -1.0149 C.3 1 UNK 0.0878
29 C22 7.5896 -0.5151 1.2430 C.3 1 UNK 0.0878
30 H -1.0818 4.0343 0.5901 H 1 UNK 0.2104
31 H1 -5.4412 -1.2560 1.2248 H 1 UNK 0.2034
32 H2 5.0889 -1.1942 0.6607 H 1 UNK 0.2036
33 H3 -4.9477 0.7604 0.4684 H 1 UNK 0.0408
34 H4 -5.2256 -1.1878 -1.1177 H 1 UNK 0.0860
35 H5 -2.4486 2.0950 2.0004 H 1 UNK 0.0772
36 H6 -3.7452 0.1062 2.6674 H 1 UNK 0.0327
37 H7 -2.0972 -0.5279 2.5283 H 1 UNK 0.0327
38 H8 -3.4184 -1.5313 -2.3370 H 1 UNK 0.0368
39 H9 -3.2322 -2.7876 -1.0815 H 1 UNK 0.0368
40 H10 -2.8034 -2.4321 1.3807 H 1 UNK 0.0815
41 H11 -3.9704 -2.2182 2.6922 H 1 UNK 0.0815
42 H12 -3.3699 3.4320 0.6309 H 1 UNK 0.0675
43 H13 -4.4961 1.0848 -2.1370 H 1 UNK 0.0575
44 H14 -3.2484 3.0659 -2.0185 H 1 UNK 0.0596
45 H15 -0.7349 -2.4453 -2.2824 H 1 UNK 0.0622
46 H16 -4.4908 -3.7789 0.1595 H 1 UNK 0.0778
47 H17 -6.0877 -3.1014 -0.0507 H 1 UNK 0.0778
48 H18 -5.5388 -3.5669 1.5415 H 1 UNK 0.0778
49 H19 1.3964 -1.3755 -1.8074 H 1 UNK 0.0655
50 H20 3.3277 -0.0388 -1.4179 H 1 UNK 0.0751
51 H21 2.8071 -1.0777 -0.1201 H 1 UNK 0.0751
52 H22 4.2458 1.5479 0.1999 H 1 UNK 0.0848
53 H23 3.7073 0.5125 1.5119 H 1 UNK 0.0848
54 H24 6.0271 0.8174 -1.2369 H 1 UNK 0.0837
55 H25 5.1251 -0.6319 -1.6216 H 1 UNK 0.0837
56 H26 5.9193 0.2098 2.3574 H 1 UNK 0.0837
57 H27 6.5014 1.3164 1.1331 H 1 UNK 0.0837
58 H28 6.9396 -2.0133 -0.7665 H 1 UNK 0.0613
59 H29 7.5387 -0.9257 -2.0050 H 1 UNK 0.0613
60 H30 8.3205 -0.1093 1.9108 H 1 UNK 0.0613
61 H31 7.3866 -1.5348 1.4959 H 1 UNK 0.0613
@<TRIPOS>BOND
1 1 10 1
2 1 18 1
3 2 16 1
4 3 22 1
5 3 24 1
6 4 28 1
7 4 29 1
8 5 9 1
9 5 14 1
10 5 21 1
11 6 25 1
12 6 26 1
13 6 27 1
14 7 8 1
15 7 10 1
16 7 11 1
17 7 12 1
18 8 9 1
19 8 17 1
20 9 13 1
21 10 16 1
22 11 14 1
23 12 15 ar
24 12 18 ar
25 13 15 1
26 15 20 ar
27 16 19 1
28 17 19 2
29 18 22 ar
30 20 23 ar
31 22 23 ar
32 24 25 1
33 26 28 1
34 27 29 1
35 2 30 1
36 5 31 1
37 6 32 1
38 8 33 1
39 9 34 1
40 10 35 1
41 11 36 1
42 11 37 1
43 13 38 1
44 13 39 1
45 14 40 1
46 14 41 1
47 16 42 1
48 17 43 1
49 19 44 1
50 20 45 1
51 21 46 1
52 21 47 1
53 21 48 1
54 23 49 1
55 24 50 1
56 24 51 1
57 25 52 1
58 25 53 1
59 26 54 1
60 26 55 1
61 27 56 1
62 27 57 1
63 28 58 1
64 28 59 1
65 29 60 1
66 29 61 1
@<TRIPOS>MOLECULE
FDBD01740
20 20 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.9783 -2.0049 0.3757 O.2 1 UNK -0.2756
2 O1 1.7567 -0.5514 -1.2306 O.2 1 UNK -0.2743
3 N -0.3184 0.2542 0.4253 N.am 1 UNK -0.2927
4 N1 3.2603 0.4805 0.1697 N.am 1 UNK -0.3280
5 C -0.8520 1.5146 -0.0342 C.3 1 UNK 0.0156
6 C1 -2.3354 1.2329 -0.1653 C.3 1 UNK -0.0289
7 C2 -2.3972 -0.2503 -0.5105 C.3 1 UNK 0.0256
8 C3 -1.1692 -0.8170 0.1630 C.2 1 UNK 0.2160
9 C4 1.0192 0.1496 0.9667 C.3 1 UNK 0.0907
10 C5 2.0142 -0.0082 -0.1598 C.2 1 UNK 0.2279
11 H 3.9955 0.4346 -0.4834 H 1 UNK 0.1450
12 H1 3.4150 0.8754 1.0581 H 1 UNK 0.1450
13 H2 -0.4285 1.7899 -0.9775 H 1 UNK 0.0465
14 H3 -0.6353 2.3286 0.6257 H 1 UNK 0.0465
15 H4 -2.7677 1.8238 -0.9456 H 1 UNK 0.0285
16 H5 -2.8813 1.4731 0.7230 H 1 UNK 0.0285
17 H6 -2.3565 -0.3992 -1.5693 H 1 UNK 0.0359
18 H7 -3.3042 -0.7173 -0.1877 H 1 UNK 0.0359
19 H8 1.0757 -0.7014 1.6129 H 1 UNK 0.0560
20 H9 1.2479 1.0367 1.5196 H 1 UNK 0.0560
@<TRIPOS>BOND
1 1 8 2
2 2 10 2
3 3 5 1
4 3 8 am
5 3 9 1
6 4 10 am
7 5 6 1
8 6 7 1
9 7 8 1
10 9 10 1
11 4 11 1
12 4 12 1
13 5 13 1
14 5 14 1
15 6 15 1
16 6 16 1
17 7 17 1
18 7 18 1
19 9 19 1
20 9 20 1
@<TRIPOS>MOLECULE
FDBD01741
62 62 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 5.6678 1.5434 0.7694 O.3 1 UNK -0.3908
2 O1 2.0233 4.3701 -0.1240 O.2 1 UNK -0.2970
3 O2 4.5275 -3.4198 0.3842 O.3 1 UNK -0.3878
4 O3 -7.2439 0.5788 -0.5912 O.co2 1 UNK -0.5452
5 O4 -6.6889 1.7144 1.3082 O.co2 1 UNK -0.5452
6 C 2.2000 1.9589 -0.3427 C.3 1 UNK 0.0262
7 C1 3.3464 1.1117 0.2305 C.3 1 UNK 0.0131
8 C2 4.6032 1.9345 -0.0829 C.3 1 UNK 0.0688
9 C3 4.1953 3.3788 0.1984 C.3 1 UNK 0.0327
10 C4 0.8642 1.7004 0.3316 C.3 1 UNK -0.0429
11 C5 2.7163 3.3608 -0.0899 C.2 1 UNK 0.1395
12 C6 3.3912 -0.2647 -0.3518 C.2 1 UNK -0.0793
13 C7 -0.3370 2.1996 -0.4756 C.3 1 UNK -0.0521
14 C8 3.3076 -1.3848 0.3817 C.2 1 UNK -0.0595
15 C9 -1.6782 1.9596 0.2219 C.3 1 UNK -0.0496
16 C10 3.3369 -2.8087 -0.1156 C.3 1 UNK 0.0736
17 C11 2.1291 -3.6932 0.2434 C.3 1 UNK -0.0207
18 C12 0.7653 -3.1856 -0.2885 C.3 1 UNK -0.0413
19 C13 -0.4001 -4.0843 0.1779 C.3 1 UNK -0.0504
20 C14 -2.8418 2.4897 -0.6199 C.3 1 UNK -0.0344
21 C15 -1.7727 -3.4055 0.0939 C.3 1 UNK -0.0531
22 C16 0.8356 -3.0948 -1.8184 C.3 1 UNK -0.0623
23 C17 -2.9263 -4.3271 0.5007 C.3 1 UNK -0.0559
24 C18 -4.1617 2.2219 0.0451 C.2 1 UNK -0.0823
25 C19 -4.2964 -3.6838 0.3533 C.3 1 UNK -0.0653
26 C20 -5.1474 1.5214 -0.5311 C.2 1 UNK -0.0433
27 C21 -6.4155 1.3084 0.1914 C.2 1 UNK 0.0642
28 H 5.9144 0.6250 0.5781 H 1 UNK 0.2098
29 H1 5.2928 -2.8671 0.1612 H 1 UNK 0.2102
30 H2 1.9839 1.7466 -1.3689 H 1 UNK 0.0384
31 H3 3.2349 0.9305 1.2791 H 1 UNK 0.0375
32 H4 4.9443 1.7983 -1.0879 H 1 UNK 0.0603
33 H5 4.7076 4.0587 -0.4498 H 1 UNK 0.0367
34 H6 4.4332 3.7044 1.1895 H 1 UNK 0.0367
35 H7 0.8631 2.1949 1.2805 H 1 UNK 0.0272
36 H8 0.7602 0.6396 0.4251 H 1 UNK 0.0272
37 H9 3.4920 -0.3582 -1.3746 H 1 UNK 0.0574
38 H10 -0.3482 1.6912 -1.4171 H 1 UNK 0.0266
39 H11 -0.2243 3.2575 -0.5894 H 1 UNK 0.0266
40 H12 3.2125 -1.2580 1.4015 H 1 UNK 0.0594
41 H13 -1.6746 2.4606 1.1674 H 1 UNK 0.0268
42 H14 -1.8078 0.9058 0.3542 H 1 UNK 0.0268
43 H15 3.3025 -2.7404 -1.1829 H 1 UNK 0.0638
44 H16 2.0676 -3.7543 1.3099 H 1 UNK 0.0296
45 H17 2.3005 -4.6389 -0.2269 H 1 UNK 0.0296
46 H18 0.5697 -2.2135 0.1135 H 1 UNK 0.0299
47 H19 -0.2238 -4.3655 1.1951 H 1 UNK 0.0268
48 H20 -0.4273 -4.9280 -0.4796 H 1 UNK 0.0268
49 H21 -2.8287 2.0083 -1.5754 H 1 UNK 0.0307
50 H22 -2.7263 3.5479 -0.7281 H 1 UNK 0.0307
51 H23 -1.9326 -3.0849 -0.9143 H 1 UNK 0.0265
52 H24 -1.7643 -2.5842 0.7797 H 1 UNK 0.0265
53 H25 1.0312 -4.0652 -2.2247 H 1 UNK 0.0232
54 H26 1.6212 -2.4252 -2.1002 H 1 UNK 0.0232
55 H27 -0.0965 -2.7307 -2.1973 H 1 UNK 0.0232
56 H28 -2.7917 -4.6067 1.5247 H 1 UNK 0.0263
57 H29 -2.9021 -5.1711 -0.1565 H 1 UNK 0.0263
58 H30 -4.3170 2.5966 0.9940 H 1 UNK 0.0573
59 H31 -4.3615 -2.8318 0.9973 H 1 UNK 0.0230
60 H32 -5.0533 -4.3914 0.6204 H 1 UNK 0.0230
61 H33 -4.4384 -3.3756 -0.6615 H 1 UNK 0.0230
62 H34 -5.0199 1.1317 -1.4782 H 1 UNK 0.0632
@<TRIPOS>BOND
1 1 8 1
2 2 11 2
3 3 16 1
4 4 27 ar
5 5 27 ar
6 6 7 1
7 6 10 1
8 6 11 1
9 7 8 1
10 7 12 1
11 8 9 1
12 9 11 1
13 10 13 1
14 12 14 2
15 13 15 1
16 14 16 1
17 15 20 1
18 16 17 1
19 17 18 1
20 18 19 1
21 18 22 1
22 19 21 1
23 20 24 1
24 21 23 1
25 23 25 1
26 24 26 2
27 26 27 1
28 1 28 1
29 3 29 1
30 6 30 1
31 7 31 1
32 8 32 1
33 9 33 1
34 9 34 1
35 10 35 1
36 10 36 1
37 12 37 1
38 13 38 1
39 13 39 1
40 14 40 1
41 15 41 1
42 15 42 1
43 16 43 1
44 17 44 1
45 17 45 1
46 18 46 1
47 19 47 1
48 19 48 1
49 20 49 1
50 20 50 1
51 21 51 1
52 21 52 1
53 22 53 1
54 22 54 1
55 22 55 1
56 23 56 1
57 23 57 1
58 24 58 1
59 25 59 1
60 25 60 1
61 25 61 1
62 26 62 1
@<TRIPOS>MOLECULE
FDBD01742
35 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.8111 1.1902 0.9558 O.2 1 UNK -0.2971
2 O1 -5.4161 -1.2669 0.3225 O.co2 1 UNK -0.5492
3 O2 -3.3575 -1.5844 1.2154 O.co2 1 UNK -0.5492
4 C 2.8055 -0.0449 0.3686 C.3 1 UNK 0.0215
5 C1 2.7477 -1.1942 -0.6395 C.3 1 UNK -0.0428
6 C2 4.0150 -1.9933 -0.3648 C.3 1 UNK -0.0457
7 C3 5.0904 -0.9362 -0.1472 C.3 1 UNK 0.0061
8 C4 2.0334 1.1783 -0.0834 C.3 1 UNK -0.0182
9 C5 4.2987 0.1962 0.4566 C.2 1 UNK 0.1367
10 C6 0.5541 0.9053 -0.1924 C.ar 1 UNK -0.0467
11 C7 0.0331 0.4485 -1.3933 C.ar 1 UNK -0.0583
12 C8 -0.2599 1.1154 0.9102 C.ar 1 UNK -0.0583
13 C9 -2.1655 0.4028 -0.3928 C.ar 1 UNK -0.0391
14 C10 -1.3350 0.1958 -1.4942 C.ar 1 UNK -0.0577
15 C11 -1.6280 0.8626 0.8094 C.ar 1 UNK -0.0577
16 C12 -3.6282 0.1327 -0.5006 C.3 1 UNK 0.0208
17 C13 -4.5077 1.3783 -0.2691 C.3 1 UNK -0.0532
18 C14 -4.0911 -0.9864 0.4389 C.2 1 UNK 0.0489
19 H 2.3471 -0.2698 1.3089 H 1 UNK 0.0380
20 H1 2.7442 -0.8203 -1.6420 H 1 UNK 0.0272
21 H2 1.8605 -1.7840 -0.5395 H 1 UNK 0.0272
22 H3 4.2591 -2.6151 -1.2007 H 1 UNK 0.0269
23 H4 3.9104 -2.6474 0.4755 H 1 UNK 0.0269
24 H5 5.5421 -0.6448 -1.0724 H 1 UNK 0.0342
25 H6 5.9040 -1.2677 0.4635 H 1 UNK 0.0342
26 H7 2.3997 1.4834 -1.0413 H 1 UNK 0.0320
27 H8 2.1743 1.9465 0.6479 H 1 UNK 0.0320
28 H9 0.6519 0.2968 -2.2052 H 1 UNK 0.0620
29 H10 0.1427 1.4557 1.7974 H 1 UNK 0.0620
30 H11 -1.7327 -0.1443 -2.3837 H 1 UNK 0.0621
31 H12 -2.2425 1.0158 1.6243 H 1 UNK 0.0621
32 H13 -3.7600 -0.1813 -1.5149 H 1 UNK 0.0406
33 H14 -4.3935 1.7129 0.7408 H 1 UNK 0.0239
34 H15 -5.5328 1.1295 -0.4486 H 1 UNK 0.0239
35 H16 -4.2070 2.1567 -0.9389 H 1 UNK 0.0239
@<TRIPOS>BOND
1 1 9 2
2 2 18 ar
3 3 18 ar
4 4 5 1
5 4 8 1
6 4 9 1
7 5 6 1
8 6 7 1
9 7 9 1
10 8 10 1
11 10 11 ar
12 10 12 ar
13 11 14 ar
14 12 15 ar
15 13 14 ar
16 13 15 ar
17 13 16 1
18 16 17 1
19 16 18 1
20 4 19 1
21 5 20 1
22 5 21 1
23 6 22 1
24 6 23 1
25 7 24 1
26 7 25 1
27 8 26 1
28 8 27 1
29 11 28 1
30 12 29 1
31 14 30 1
32 15 31 1
33 16 32 1
34 17 33 1
35 17 34 1
36 17 35 1
@<TRIPOS>MOLECULE
FDBD01743
32 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -4.5796 -0.9495 -0.4356 O.co2 1 UNK -0.5492
2 O1 -2.5281 -1.8965 -0.2621 O.co2 1 UNK -0.5492
3 C 3.7571 -0.4763 -0.3740 C.3 1 UNK -0.0427
4 C1 3.0559 0.7324 0.2769 C.3 1 UNK -0.0253
5 C2 1.5508 0.6822 0.1577 C.ar 1 UNK -0.0471
6 C3 -1.2093 0.5889 -0.0613 C.ar 1 UNK -0.0391
7 C4 -2.6949 0.5390 -0.1792 C.3 1 UNK 0.0208
8 C5 3.3137 -1.8044 0.2449 C.3 1 UNK -0.0624
9 C6 5.2748 -0.3283 -0.2387 C.3 1 UNK -0.0624
10 C7 0.9382 1.2592 -0.9426 C.ar 1 UNK -0.0583
11 C8 0.8124 0.0595 1.1508 C.ar 1 UNK -0.0583
12 C9 -0.4516 1.2122 -1.0528 C.ar 1 UNK -0.0577
13 C10 -0.5772 0.0125 1.0404 C.ar 1 UNK -0.0577
14 C11 -3.4329 1.2624 0.9659 C.3 1 UNK -0.0532
15 C12 -3.2293 -0.8934 -0.2903 C.2 1 UNK 0.0489
16 H 3.4784 -0.4912 -1.4070 H 1 UNK 0.0299
17 H1 3.4052 1.6249 -0.1988 H 1 UNK 0.0316
18 H2 3.2931 0.7138 1.3201 H 1 UNK 0.0316
19 H3 -2.9004 1.0637 -1.0888 H 1 UNK 0.0406
20 H4 3.5789 -1.8211 1.2814 H 1 UNK 0.0232
21 H5 3.7990 -2.6131 -0.2605 H 1 UNK 0.0232
22 H6 2.2532 -1.9074 0.1464 H 1 UNK 0.0232
23 H7 5.5408 -0.3147 0.7976 H 1 UNK 0.0232
24 H8 5.5864 0.5860 -0.6990 H 1 UNK 0.0232
25 H9 5.7579 -1.1528 -0.7201 H 1 UNK 0.0232
26 H10 1.5040 1.7190 -1.6730 H 1 UNK 0.0620
27 H11 1.2855 -0.3651 1.9637 H 1 UNK 0.0620
28 H12 -0.9192 1.6386 -1.8680 H 1 UNK 0.0621
29 H13 -1.1377 -0.4488 1.7739 H 1 UNK 0.0621
30 H14 -3.2428 0.7557 1.8889 H 1 UNK 0.0239
31 H15 -4.4846 1.2620 0.7688 H 1 UNK 0.0239
32 H16 -3.0832 2.2713 1.0343 H 1 UNK 0.0239
@<TRIPOS>BOND
1 1 15 ar
2 2 15 ar
3 3 4 1
4 3 8 1
5 3 9 1
6 4 5 1
7 5 10 ar
8 5 11 ar
9 6 7 1
10 6 12 ar
11 6 13 ar
12 7 14 1
13 7 15 1
14 10 12 ar
15 11 13 ar
16 3 16 1
17 4 17 1
18 4 18 1
19 7 19 1
20 8 20 1
21 8 21 1
22 8 22 1
23 9 23 1
24 9 24 1
25 9 25 1
26 10 26 1
27 11 27 1
28 12 28 1
29 13 29 1
30 14 30 1
31 14 31 1
32 14 32 1
@<TRIPOS>MOLECULE
FDBD01744
32 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.1742 -2.4668 -0.3112 O.co2 1 UNK -0.5492
2 O1 -1.6488 1.8068 -1.8087 O.2 1 UNK -0.2867
3 O2 2.0490 -2.1875 0.4243 O.co2 1 UNK -0.5492
4 C 3.3360 -0.2051 -0.1915 C.3 1 UNK 0.0208
5 C1 2.1594 0.6222 0.2029 C.ar 1 UNK -0.0384
6 C2 0.9489 0.4827 -0.4762 C.ar 1 UNK -0.0471
7 C3 -0.1350 1.2593 -0.0986 C.ar 1 UNK 0.0225
8 C4 2.2700 1.5367 1.2505 C.ar 1 UNK -0.0579
9 C5 3.8073 0.0376 -1.6399 C.3 1 UNK -0.0532
10 C6 -0.0402 2.1717 0.9403 C.ar 1 UNK -0.0509
11 C7 1.1701 2.3112 1.6192 C.ar 1 UNK -0.0608
12 C8 -1.4131 1.1128 -0.8153 C.2 1 UNK 0.1931
13 C9 3.0950 -1.7053 0.0099 C.2 1 UNK 0.0489
14 C10 -2.3738 0.1384 -0.3233 C.ar 1 UNK 0.0223
15 C11 -2.0747 -0.6286 0.8027 C.ar 1 UNK -0.0509
16 C12 -3.5947 -0.0290 -0.9769 C.ar 1 UNK -0.0509
17 C13 -2.9962 -1.5631 1.2750 C.ar 1 UNK -0.0611
18 C14 -4.5163 -0.9635 -0.5045 C.ar 1 UNK -0.0611
19 C15 -4.2169 -1.7306 0.6214 C.ar 1 UNK -0.0617
20 H 4.1138 0.1188 0.4681 H 1 UNK 0.0406
21 H1 0.8614 -0.1921 -1.2521 H 1 UNK 0.0628
22 H2 3.1656 1.6402 1.7527 H 1 UNK 0.0620
23 H3 3.0450 -0.2789 -2.3208 H 1 UNK 0.0239
24 H4 4.7021 -0.5201 -1.8220 H 1 UNK 0.0239
25 H5 4.0017 1.0802 -1.7817 H 1 UNK 0.0239
26 H6 -0.8571 2.7423 1.2089 H 1 UNK 0.0625
27 H7 1.2519 2.9875 2.3944 H 1 UNK 0.0618
28 H8 -1.1715 -0.5046 1.2864 H 1 UNK 0.0625
29 H9 -3.8161 0.5385 -1.8099 H 1 UNK 0.0625
30 H10 -2.7748 -2.1306 2.1080 H 1 UNK 0.0618
31 H11 -5.4196 -1.0873 -0.9880 H 1 UNK 0.0618
32 H12 -4.8986 -2.4221 0.9708 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 13 ar
2 2 12 2
3 3 13 ar
4 4 5 1
5 4 9 1
6 4 13 1
7 5 6 ar
8 5 8 ar
9 6 7 ar
10 7 10 ar
11 7 12 1
12 8 11 ar
13 10 11 ar
14 12 14 1
15 14 15 ar
16 14 16 ar
17 15 17 ar
18 16 18 ar
19 17 19 ar
20 18 19 ar
21 4 20 1
22 6 21 1
23 8 22 1
24 9 23 1
25 9 24 1
26 9 25 1
27 10 26 1
28 11 27 1
29 15 28 1
30 16 29 1
31 17 30 1
32 18 31 1
33 19 32 1
@<TRIPOS>MOLECULE
FDBD01745
36 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 2.8234 1.7013 0.3968 S.O2 1 UNK 0.0757
2 O 0.0925 -1.7016 0.2086 O.3 1 UNK -0.1074
3 O1 2.6251 1.8255 1.8276 O.2 1 UNK -0.1498
4 O2 3.7525 2.5608 -0.3126 O.2 1 UNK -0.1498
5 O3 -1.4970 1.9756 0.3028 O.3 1 UNK -0.7744
6 O4 -1.9158 -2.6713 0.0973 O.2 1 UNK -0.1223
7 N 1.3041 1.7451 -0.4097 N.pl3 1 UNK -0.1932
8 N1 -1.8247 -0.3216 0.0352 N.am 1 UNK 0.0010
9 N2 -4.0199 -1.1378 0.5635 N.ar 1 UNK -0.1949
10 C 0.4112 0.6540 -0.1104 C.2 1 UNK 0.2073
11 C1 3.3297 0.0489 0.0912 C.ar 1 UNK 0.1249
12 C2 2.3468 -0.9201 -0.1138 C.ar 1 UNK 0.1080
13 C3 0.9138 -0.5826 -0.0067 C.2 1 UNK 0.4030
14 C4 -1.0501 0.8547 0.0623 C.2 1 UNK 0.1583
15 C5 0.7879 3.0909 -0.7519 C.3 1 UNK 0.0240
16 C6 4.6932 -0.2406 0.0182 C.ar 1 UNK -0.0342
17 C7 2.7774 -2.2273 -0.3890 C.ar 1 UNK -0.0436
18 C8 -1.2755 -1.6203 0.1207 C.2 1 UNK 0.8430
19 C9 5.0961 -1.5432 -0.2577 C.ar 1 UNK -0.0599
20 C10 4.1400 -2.5356 -0.4619 C.ar 1 UNK -0.0608
21 C11 -3.2655 -0.1760 -0.0056 C.ar 1 UNK 0.3131
22 C12 -3.7688 0.9494 -0.6304 C.ar 1 UNK 0.0309
23 C13 -5.1505 1.0988 -0.6748 C.ar 1 UNK -0.0524
24 C14 -5.3584 -0.9583 0.5009 C.ar 1 UNK 0.0341
25 C15 -5.9677 0.1313 -0.1006 C.ar 1 UNK -0.0432
26 H 1.6091 3.7512 -0.9377 H 1 UNK 0.0446
27 H1 0.2050 3.4671 0.0627 H 1 UNK 0.0446
28 H2 0.1768 3.0264 -1.6279 H 1 UNK 0.0446
29 H3 5.3937 0.5025 0.1671 H 1 UNK 0.0637
30 H4 2.0788 -2.9718 -0.5397 H 1 UNK 0.0627
31 H5 6.1006 -1.7737 -0.3110 H 1 UNK 0.0618
32 H6 4.4381 -3.5019 -0.6677 H 1 UNK 0.0618
33 H7 -3.1414 1.6538 -1.0491 H 1 UNK 0.0701
34 H8 -5.5679 1.9245 -1.1321 H 1 UNK 0.0621
35 H9 -5.9637 -1.6771 0.9274 H 1 UNK 0.0832
36 H10 -6.9955 0.2219 -0.1217 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 3 2
2 1 4 2
3 1 7 1
4 1 11 1
5 2 13 1
6 2 18 1
7 5 14 0
8 6 18 2
9 7 10 1
10 7 15 1
11 8 14 2
12 8 18 am
13 8 21 1
14 9 21 ar
15 9 24 ar
16 10 13 2
17 10 14 1
18 11 12 ar
19 11 16 ar
20 12 13 1
21 12 17 ar
22 16 19 ar
23 17 20 ar
24 19 20 ar
25 21 22 ar
26 22 23 ar
27 23 25 ar
28 24 25 ar
29 15 26 1
30 15 27 1
31 15 28 1
32 16 29 1
33 17 30 1
34 19 31 1
35 20 32 1
36 22 33 1
37 23 34 1
38 24 35 1
39 25 36 1
@<TRIPOS>MOLECULE
FDBD01746
29 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 5.0545 -0.9425 0.8024 Cl 1 UNK -0.0832
2 O -3.6589 -2.3074 -0.1400 O.co2 1 UNK -0.5446
3 O1 -1.5999 -2.2702 -1.1022 O.co2 1 UNK -0.5446
4 N -0.0400 -0.3479 0.1604 N.pl3 1 UNK -0.3137
5 C 1.2729 0.0722 -0.1207 C.ar 1 UNK 0.0357
6 C1 2.3758 -0.5862 0.4307 C.ar 1 UNK -0.0110
7 C2 -1.2691 0.3446 0.2369 C.ar 1 UNK 0.0403
8 C3 -2.4701 -0.2913 -0.0773 C.ar 1 UNK 0.0184
9 C4 1.4744 1.1668 -0.9662 C.ar 1 UNK -0.0402
10 C5 3.6693 -0.1536 0.1391 C.ar 1 UNK 0.0456
11 C6 -1.2708 1.6817 0.6339 C.ar 1 UNK -0.0399
12 C7 2.1518 -1.7582 1.3363 C.3 1 UNK -0.0366
13 C8 2.7679 1.5996 -1.2578 C.ar 1 UNK -0.0586
14 C9 3.8654 0.9393 -0.7051 C.ar 1 UNK -0.0430
15 C10 -3.6730 0.4101 0.0055 C.ar 1 UNK -0.0511
16 C11 -2.4737 2.3831 0.7169 C.ar 1 UNK -0.0600
17 C12 -3.6747 1.7473 0.4027 C.ar 1 UNK -0.0610
18 C13 -2.5018 -1.6873 -0.4955 C.2 1 UNK 0.0734
19 H -0.1174 -1.3130 0.3386 H 1 UNK 0.1522
20 H1 0.6636 1.6563 -1.3760 H 1 UNK 0.0636
21 H2 -0.3821 2.1521 0.8662 H 1 UNK 0.0636
22 H3 1.1014 -1.9353 1.4373 H 1 UNK 0.0279
23 H4 2.5727 -1.5514 2.2980 H 1 UNK 0.0279
24 H5 2.6213 -2.6251 0.9204 H 1 UNK 0.0279
25 H6 2.9130 2.4082 -1.8824 H 1 UNK 0.0619
26 H7 4.8225 1.2594 -0.9208 H 1 UNK 0.0632
27 H8 -4.5617 -0.0602 -0.2271 H 1 UNK 0.0625
28 H9 -2.4750 3.3724 1.0108 H 1 UNK 0.0618
29 H10 -4.5647 2.2662 0.4641 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 10 1
2 2 18 ar
3 3 18 ar
4 4 5 1
5 4 7 1
6 5 6 ar
7 5 9 ar
8 6 10 ar
9 6 12 1
10 7 8 ar
11 7 11 ar
12 8 15 ar
13 8 18 1
14 9 13 ar
15 10 14 ar
16 11 16 ar
17 13 14 ar
18 15 17 ar
19 16 17 ar
20 4 19 1
21 9 20 1
22 11 21 1
23 12 22 1
24 12 23 1
25 12 24 1
26 13 25 1
27 14 26 1
28 15 27 1
29 16 28 1
30 17 29 1
@<TRIPOS>MOLECULE
FDBD01747
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -5.0241 -0.9700 -0.7952 Cl 1 UNK -0.0832
2 O 3.6272 -2.3156 0.1529 O.co2 1 UNK -0.5445
3 O1 1.5639 -2.2554 1.1049 O.co2 1 UNK -0.5445
4 N 0.0655 -0.3223 -0.1637 N.pl3 1 UNK -0.2987
5 N1 1.2474 1.6763 -0.6410 N.ar 1 UNK -0.2395
6 C -1.2565 0.0884 0.1176 C.ar 1 UNK 0.0367
7 C1 -2.3484 -0.5857 -0.4296 C.ar 1 UNK -0.0110
8 C2 1.2825 0.3787 -0.2464 C.ar 1 UNK 0.1318
9 C3 -1.4622 1.1839 0.9564 C.ar 1 UNK -0.0402
10 C4 -3.6458 -0.1643 -0.1379 C.ar 1 UNK 0.0456
11 C5 2.4589 -0.2878 0.0795 C.ar 1 UNK 0.0373
12 C6 -2.1145 -1.7605 -1.3288 C.3 1 UNK -0.0366
13 C7 -2.7593 1.6053 1.2480 C.ar 1 UNK -0.0586
14 C8 -3.8511 0.9312 0.7010 C.ar 1 UNK -0.0430
15 C9 3.6575 0.4121 -0.0035 C.ar 1 UNK -0.0482
16 C10 3.6524 1.7434 -0.4050 C.ar 1 UNK -0.0429
17 C11 2.4320 2.3242 -0.7099 C.ar 1 UNK 0.0297
18 C12 2.4746 -1.6818 0.5008 C.2 1 UNK 0.0750
19 H 0.1522 -1.2878 -0.3355 H 1 UNK 0.1536
20 H1 -0.6544 1.6826 1.3612 H 1 UNK 0.0636
21 H2 -1.0626 -1.9277 -1.4309 H 1 UNK 0.0279
22 H3 -2.5393 -1.5634 -2.2909 H 1 UNK 0.0279
23 H4 -2.5745 -2.6296 -0.9070 H 1 UNK 0.0279
24 H5 -2.9113 2.4158 1.8685 H 1 UNK 0.0619
25 H6 -4.8109 1.2429 0.9169 H 1 UNK 0.0632
26 H7 4.5473 -0.0546 0.2319 H 1 UNK 0.0626
27 H8 4.5301 2.2819 -0.4737 H 1 UNK 0.0633
28 H9 2.4269 3.3122 -1.0080 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 10 1
2 2 18 ar
3 3 18 ar
4 4 6 1
5 4 8 1
6 5 8 ar
7 5 17 ar
8 6 7 ar
9 6 9 ar
10 7 10 ar
11 7 12 1
12 8 11 ar
13 9 13 ar
14 10 14 ar
15 11 15 ar
16 11 18 1
17 13 14 ar
18 15 16 ar
19 16 17 ar
20 4 19 1
21 9 20 1
22 12 21 1
23 12 22 1
24 12 23 1
25 13 24 1
26 14 25 1
27 15 26 1
28 16 27 1
29 17 28 1
@<TRIPOS>MOLECULE
FDBD01748
40 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.5215 0.9216 -0.8709 O.3 1 UNK -0.4652
2 O1 -0.5541 0.7457 2.5882 O.2 1 UNK -0.2703
3 O2 -5.7044 1.3641 -0.5522 O.3 1 UNK -0.5068
4 O3 0.9975 -5.2662 -0.3519 O.3 1 UNK -0.5068
5 N 1.4809 1.3263 1.7371 N.am 1 UNK -0.2787
6 C -0.1705 0.2759 0.2141 C.3 1 UNK 0.2357
7 C1 -1.6744 0.5718 0.0061 C.ar 1 UNK 0.0095
8 C2 0.1471 -1.2295 0.0604 C.ar 1 UNK 0.0095
9 C3 0.2064 0.8200 1.6214 C.2 1 UNK 0.2705
10 C4 1.8156 1.2865 -0.6437 C.ar 1 UNK 0.1441
11 C5 2.3155 1.4995 0.6338 C.ar 1 UNK 0.0758
12 C6 -2.6211 -0.3939 0.3350 C.ar 1 UNK -0.0505
13 C7 -0.1246 -1.8751 -1.1428 C.ar 1 UNK -0.0505
14 C8 -2.0722 1.8022 -0.5091 C.ar 1 UNK -0.0505
15 C9 0.7030 -1.9323 1.1262 C.ar 1 UNK -0.0505
16 C10 2.6259 1.5092 -1.7567 C.ar 1 UNK -0.0180
17 C11 3.6313 1.9294 0.8139 C.ar 1 UNK -0.0369
18 C12 -3.9773 -0.1272 0.1471 C.ar 1 UNK -0.0198
19 C13 0.1615 -3.2332 -1.2814 C.ar 1 UNK -0.0198
20 C14 -3.4284 2.0692 -0.6970 C.ar 1 UNK -0.0198
21 C15 0.9894 -3.2905 0.9876 C.ar 1 UNK -0.0198
22 C16 -4.3810 1.1044 -0.3688 C.ar 1 UNK 0.1169
23 C17 0.7186 -3.9410 -0.2163 C.ar 1 UNK 0.1169
24 C18 3.9455 1.9269 -1.5823 C.ar 1 UNK -0.0582
25 C19 4.4480 2.1363 -0.2979 C.ar 1 UNK -0.0598
26 H -6.3440 0.7158 -0.3317 H 1 UNK 0.2921
27 H1 0.8155 -5.7029 -1.1607 H 1 UNK 0.2921
28 H2 1.8147 1.5747 2.6294 H 1 UNK 0.1551
29 H3 -2.3207 -1.3044 0.7167 H 1 UNK 0.0623
30 H4 -0.5366 -1.3502 -1.9301 H 1 UNK 0.0623
31 H5 -1.3660 2.5147 -0.7513 H 1 UNK 0.0623
32 H6 0.9026 -1.4497 2.0163 H 1 UNK 0.0623
33 H7 2.2502 1.3653 -2.7071 H 1 UNK 0.0655
34 H8 3.9979 2.0933 1.7646 H 1 UNK 0.0637
35 H9 -4.6820 -0.8410 0.3897 H 1 UNK 0.0654
36 H10 -0.0390 -3.7144 -2.1720 H 1 UNK 0.0654
37 H11 -3.7270 2.9803 -1.0787 H 1 UNK 0.0654
38 H12 1.4016 -3.8140 1.7757 H 1 UNK 0.0654
39 H13 4.5504 2.0811 -2.4041 H 1 UNK 0.0619
40 H14 5.4246 2.4445 -0.1702 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 6 1
2 1 10 1
3 2 9 2
4 3 22 1
5 4 23 1
6 5 9 am
7 5 11 1
8 6 7 1
9 6 8 1
10 6 9 1
11 7 12 ar
12 7 14 ar
13 8 13 ar
14 8 15 ar
15 10 11 ar
16 10 16 ar
17 11 17 ar
18 12 18 ar
19 13 19 ar
20 14 20 ar
21 15 21 ar
22 16 24 ar
23 17 25 ar
24 18 22 ar
25 19 23 ar
26 20 22 ar
27 21 23 ar
28 24 25 ar
29 3 26 1
30 4 27 1
31 5 28 1
32 12 29 1
33 13 30 1
34 14 31 1
35 15 32 1
36 16 33 1
37 17 34 1
38 18 35 1
39 19 36 1
40 20 37 1
41 21 38 1
42 24 39 1
43 25 40 1
@<TRIPOS>MOLECULE
FDBD01749
25 25 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.8870 -0.2995 0.5015 O.2 1 UNK -0.3528
2 O1 -0.6607 2.0834 -0.7765 O.2 1 UNK -0.2701
3 O2 4.3528 -0.0870 -1.1440 O.2 1 UNK -0.3696
4 O3 4.2412 -2.0355 -0.0656 O.2 1 UNK -0.0935
5 N 0.2627 0.7895 0.9117 N.am 1 UNK -0.3080
6 N1 -4.2741 -0.0128 -0.4904 N.ar 1 UNK -0.2625
7 N2 3.9159 -0.8691 -0.2988 N.4 1 UNK 0.1709
8 C 1.4769 1.5580 1.0667 C.3 1 UNK 0.0488
9 C1 2.5807 1.0459 0.1594 C.3 1 UNK 0.1375
10 C2 -0.7421 1.1047 -0.0117 C.2 1 UNK 0.2456
11 C3 -1.9152 0.2484 -0.0299 C.ar 1 UNK 0.0547
12 C4 -1.8392 -1.0802 0.3732 C.ar 1 UNK -0.0467
13 C5 -3.1450 0.7296 -0.4492 C.ar 1 UNK 0.0397
14 C6 -2.9793 -1.8758 0.3449 C.ar 1 UNK -0.0429
15 C7 -4.1616 -1.2996 -0.0912 C.ar 1 UNK 0.0276
16 H 4.0036 0.7804 -1.2046 H 1 UNK 0.3323
17 H1 0.1348 0.0009 1.4870 H 1 UNK 0.1491
18 H2 1.8035 1.4904 2.0834 H 1 UNK 0.0496
19 H3 1.2676 2.5728 0.7998 H 1 UNK 0.0496
20 H4 2.2551 1.0900 -0.8589 H 1 UNK 0.0741
21 H5 3.4534 1.6530 0.2805 H 1 UNK 0.0741
22 H6 -0.9403 -1.4742 0.6921 H 1 UNK 0.0626
23 H7 -3.2026 1.7156 -0.7485 H 1 UNK 0.0837
24 H8 -2.9459 -2.8643 0.6394 H 1 UNK 0.0633
25 H9 -5.0085 -1.8890 -0.1126 H 1 UNK 0.0829
@<TRIPOS>BOND
1 1 7 1
2 1 9 1
3 2 10 2
4 3 7 1
5 4 7 2
6 5 8 1
7 5 10 am
8 6 13 ar
9 6 15 ar
10 8 9 1
11 10 11 1
12 11 12 ar
13 11 13 ar
14 12 14 ar
15 14 15 ar
16 3 16 1
17 5 17 1
18 8 18 1
19 8 19 1
20 9 20 1
21 9 21 1
22 12 22 1
23 13 23 1
24 14 24 1
25 15 25 1
@<TRIPOS>MOLECULE
FDBD01750
30 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -3.0615 1.7416 0.4223 C.3 1 UNK 0.0639
2 H -3.0207 2.1363 1.4160 H 1 UNK 0.0411
3 H1 -3.5343 2.4491 -0.2264 H 1 UNK 0.0411
4 C1 -3.8706 0.4311 0.4271 C.3 1 UNK -0.0270
5 H2 -3.9210 0.0390 -0.5672 H 1 UNK 0.0818
6 H3 -3.3927 -0.2809 1.0671 H 1 UNK 0.0818
7 N -5.2299 0.6973 0.9188 N.4 1 UNK 0.2189
8 H4 -5.6854 1.3759 0.3086 H 1 UNK 0.1994
9 H5 -5.7661 -0.1704 0.9224 H 1 UNK 0.1994
10 H6 -5.1815 1.0710 1.8666 H 1 UNK 0.1994
11 C2 -1.6669 1.4738 -0.0635 C.2 1 UNK 0.2187
12 O -1.2775 1.9992 -1.0941 O.2 1 UNK -0.2756
13 N1 -0.9127 0.6495 0.6901 N.am 1 UNK -0.3017
14 H7 -1.2773 0.2522 1.5138 H 1 UNK 0.1495
15 C3 0.4454 0.3561 0.2692 C.3 1 UNK 0.1322
16 H8 0.4399 0.1043 -0.7707 H 1 UNK 0.0620
17 C4 0.9941 -0.8368 1.0740 C.3 1 UNK 0.0460
18 H9 1.1942 -0.5286 2.0789 H 1 UNK 0.0375
19 H10 0.2710 -1.6255 1.0814 H 1 UNK 0.0375
20 C5 2.2822 -1.3334 0.4271 C.ar 1 UNK 0.1937
21 N2 2.3581 -2.4007 -0.3851 N.ar 1 UNK -0.0485
22 C6 3.6304 -2.5638 -0.7923 C.ar 1 UNK 0.2869
23 H11 3.9929 -3.2960 -1.4228 H 1 UNK 0.1623
24 N3 4.3341 -1.5735 -0.2069 N.ar 1 UNK -0.2465
25 H12 5.3025 -1.4423 -0.3259 H 1 UNK 0.3103
26 C7 3.5562 -0.7847 0.5600 C.ar 1 UNK 0.1358
27 H13 3.8388 0.0366 1.1174 H 1 UNK 0.1122
28 C8 1.3232 1.5597 0.4663 C.2 1 UNK 0.3763
29 O1 1.3159 2.1265 1.5919 O.co2 1 UNK -0.2443
30 O2 2.0176 1.9460 -0.5109 O.co2 1 UNK -0.2443
@<TRIPOS>BOND
1 1 11 1
2 1 4 1
3 11 13 am
4 11 12 2
5 13 15 1
6 15 28 1
7 15 17 1
8 28 30 ar
9 28 29 ar
10 17 20 1
11 20 26 ar
12 20 21 ar
13 26 24 ar
14 24 22 ar
15 22 21 ar
16 4 7 1
17 1 3 1
18 1 2 1
19 13 14 1
20 15 16 1
21 17 19 1
22 17 18 1
23 26 27 1
24 24 25 1
25 22 23 1
26 4 6 1
27 4 5 1
28 7 10 1
29 7 9 1
30 7 8 1
@<TRIPOS>MOLECULE
FDBD01751
58 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 4.9164 4.2591 -0.4364 F 1 UNK -0.2055
2 N -2.5109 -0.0306 0.0517 N.pl3 1 UNK -0.3050
3 N1 -5.3029 0.5366 -0.1530 N.4 1 UNK 0.2373
4 N2 -0.8853 -1.6678 0.5730 N.ar 1 UNK -0.2366
5 C -3.1120 1.0109 0.8905 C.3 1 UNK 0.0538
6 C1 -3.4355 -1.0554 -0.4490 C.3 1 UNK 0.0538
7 C2 -4.3544 1.5953 0.2136 C.3 1 UNK -0.0157
8 C3 -4.6664 -0.4040 -1.0834 C.3 1 UNK -0.0157
9 C4 1.4615 -1.0655 0.6254 C.ar 1 UNK -0.0182
10 C5 2.9144 -1.4132 0.8210 C.3 1 UNK -0.0254
11 C6 0.4212 -1.9924 0.7616 C.ar 1 UNK 0.0471
12 C7 -1.1724 -0.3904 0.2446 C.ar 1 UNK 0.1225
13 C8 3.5836 -2.0466 -0.4004 C.3 1 UNK -0.0490
14 C9 0.6841 -3.4411 1.0691 C.3 1 UNK -0.0101
15 C10 3.2699 -3.5293 -0.6374 C.3 1 UNK -0.0528
16 C11 0.8435 -4.2901 -0.1909 C.3 1 UNK -0.0476
17 C12 1.8779 -3.8017 -1.2101 C.3 1 UNK -0.0527
18 C13 1.1104 0.2453 0.2747 C.ar 1 UNK -0.0098
19 C14 -6.5082 1.1115 -0.7494 C.3 1 UNK -0.0347
20 C15 -0.2200 0.5952 0.0827 C.ar 1 UNK -0.0137
21 C16 2.1030 1.2904 0.0894 C.ar 1 UNK -0.0173
22 C17 -7.2232 2.0260 0.2307 C.3 1 UNK -0.0245
23 C18 2.4841 2.0816 1.1694 C.ar 1 UNK -0.0513
24 C19 2.6659 1.4954 -1.1673 C.ar 1 UNK -0.0513
25 C20 3.4355 3.0861 0.9914 C.ar 1 UNK -0.0259
26 C21 3.6174 2.4998 -1.3453 C.ar 1 UNK -0.0259
27 C22 4.0023 3.2951 -0.2659 C.ar 1 UNK 0.1234
28 H -5.5752 0.0320 0.6906 H 1 UNK 0.2034
29 H1 -2.3974 1.7914 1.0486 H 1 UNK 0.0517
30 H2 -3.3994 0.5782 1.8259 H 1 UNK 0.0517
31 H3 -3.7462 -1.6769 0.3647 H 1 UNK 0.0517
32 H4 -2.9336 -1.6413 -1.1905 H 1 UNK 0.0517
33 H5 -4.8326 2.2751 0.8875 H 1 UNK 0.0830
34 H6 -4.0493 2.1023 -0.6779 H 1 UNK 0.0830
35 H7 -4.3676 0.1240 -1.9648 H 1 UNK 0.0830
36 H8 -5.3708 -1.1718 -1.3267 H 1 UNK 0.0830
37 H9 2.9866 -2.1019 1.6367 H 1 UNK 0.0314
38 H10 3.4263 -0.4919 1.0057 H 1 UNK 0.0314
39 H11 4.6426 -1.9496 -0.2821 H 1 UNK 0.0268
40 H12 3.1920 -1.5266 -1.2496 H 1 UNK 0.0268
41 H13 -0.1362 -3.8247 1.6392 H 1 UNK 0.0328
42 H14 1.6032 -3.4948 1.6142 H 1 UNK 0.0328
43 H15 3.3519 -4.0416 0.2984 H 1 UNK 0.0265
44 H16 3.9714 -3.8748 -1.3677 H 1 UNK 0.0265
45 H17 -0.1064 -4.3267 -0.6820 H 1 UNK 0.0269
46 H18 1.2018 -5.2398 0.1476 H 1 UNK 0.0269
47 H19 1.9721 -4.5479 -1.9712 H 1 UNK 0.0265
48 H20 1.5166 -2.8640 -1.5775 H 1 UNK 0.0265
49 H21 -7.1690 0.3194 -1.0335 H 1 UNK 0.0812
50 H22 -6.2216 1.6882 -1.6039 H 1 UNK 0.0812
51 H23 -0.4871 1.5589 -0.1722 H 1 UNK 0.0658
52 H24 -7.5174 1.4646 1.0928 H 1 UNK 0.0281
53 H25 -8.0910 2.4417 -0.2374 H 1 UNK 0.0281
54 H26 -6.5649 2.8158 0.5270 H 1 UNK 0.0281
55 H27 2.0640 1.9255 2.0990 H 1 UNK 0.0624
56 H28 2.3801 0.9061 -1.9648 H 1 UNK 0.0624
57 H29 3.7200 3.6746 1.7899 H 1 UNK 0.0646
58 H30 4.0366 2.6545 -2.2756 H 1 UNK 0.0646
@<TRIPOS>BOND
1 1 27 1
2 2 5 1
3 2 6 1
4 2 12 1
5 3 7 1
6 3 8 1
7 3 19 1
8 4 11 ar
9 4 12 ar
10 5 7 1
11 6 8 1
12 9 10 1
13 9 11 ar
14 9 18 ar
15 10 13 1
16 11 14 1
17 12 20 ar
18 13 15 1
19 14 16 1
20 15 17 1
21 16 17 1
22 18 20 ar
23 18 21 1
24 19 22 1
25 21 23 ar
26 21 24 ar
27 23 25 ar
28 24 26 ar
29 25 27 ar
30 26 27 ar
31 3 28 1
32 5 29 1
33 5 30 1
34 6 31 1
35 6 32 1
36 7 33 1
37 7 34 1
38 8 35 1
39 8 36 1
40 10 37 1
41 10 38 1
42 13 39 1
43 13 40 1
44 14 41 1
45 14 42 1
46 15 43 1
47 15 44 1
48 16 45 1
49 16 46 1
50 17 47 1
51 17 48 1
52 19 49 1
53 19 50 1
54 20 51 1
55 22 52 1
56 22 53 1
57 22 54 1
58 23 55 1
59 24 56 1
60 25 57 1
61 26 58 1
@<TRIPOS>MOLECULE
FDBD01752
42 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -5.7477 -2.1733 -0.3732 F 1 UNK -0.2055
2 O -1.6486 2.3431 1.0942 O.2 1 UNK -0.2921
3 N 2.7356 0.6148 -0.5515 N.4 1 UNK 0.2353
4 C 4.8499 -1.1634 0.4296 C.3 1 UNK -0.0343
5 C1 3.6416 -0.7713 1.2867 C.3 1 UNK -0.0098
6 C2 4.4872 -1.0579 -1.0555 C.3 1 UNK -0.0098
7 C3 3.0865 0.5939 0.8748 C.3 1 UNK -0.0317
8 C4 3.9046 0.3170 -1.3897 C.3 1 UNK -0.0317
9 C5 2.1592 1.9083 -0.9178 C.3 1 UNK -0.0315
10 C6 5.3366 -2.5675 0.7772 C.3 1 UNK -0.0621
11 C7 0.8825 2.1647 -0.1145 C.3 1 UNK -0.0055
12 C8 -0.1831 1.0929 -0.3597 C.3 1 UNK 0.0153
13 C9 -1.4926 1.3650 0.3671 C.2 1 UNK 0.1634
14 C10 -2.6286 0.4202 0.1694 C.ar 1 UNK 0.0176
15 C11 -2.3504 -0.9023 -0.0939 C.ar 1 UNK -0.0486
16 C12 -3.9144 0.9051 0.2578 C.ar 1 UNK -0.0486
17 C13 -3.4135 -1.7861 -0.2789 C.ar 1 UNK -0.0258
18 C14 -4.9776 0.0212 0.0730 C.ar 1 UNK -0.0258
19 C15 -4.7271 -1.3245 -0.1953 C.ar 1 UNK 0.1234
20 H 2.0383 -0.1116 -0.7147 H 1 UNK 0.2033
21 H1 5.6526 -0.4868 0.6365 H 1 UNK 0.0302
22 H2 3.9411 -0.7304 2.3131 H 1 UNK 0.0319
23 H3 2.8750 -1.5041 1.1446 H 1 UNK 0.0319
24 H4 3.7635 -1.8098 -1.2917 H 1 UNK 0.0319
25 H5 5.3785 -1.1958 -1.6313 H 1 UNK 0.0319
26 H6 2.2110 0.8038 1.4530 H 1 UNK 0.0814
27 H7 3.8397 1.3334 1.0499 H 1 UNK 0.0814
28 H8 4.6530 1.0634 -1.2233 H 1 UNK 0.0814
29 H9 3.5961 0.3151 -2.4143 H 1 UNK 0.0814
30 H10 1.9257 1.9082 -1.9620 H 1 UNK 0.0814
31 H11 2.8682 2.6800 -0.7020 H 1 UNK 0.0814
32 H12 4.5568 -3.2738 0.5822 H 1 UNK 0.0232
33 H13 5.6024 -2.6066 1.8129 H 1 UNK 0.0232
34 H14 6.1918 -2.8065 0.1802 H 1 UNK 0.0232
35 H15 0.4840 3.1169 -0.3962 H 1 UNK 0.0321
36 H16 1.1386 2.1402 0.9241 H 1 UNK 0.0321
37 H17 0.2003 0.1511 -0.0267 H 1 UNK 0.0347
38 H18 -0.3974 1.0945 -1.4080 H 1 UNK 0.0347
39 H19 -1.3747 -1.2331 -0.1532 H 1 UNK 0.0625
40 H20 -4.0880 1.9027 0.4568 H 1 UNK 0.0625
41 H21 -3.2282 -2.7817 -0.4777 H 1 UNK 0.0646
42 H22 -5.9494 0.3629 0.1348 H 1 UNK 0.0646
@<TRIPOS>BOND
1 1 19 1
2 2 13 2
3 3 7 1
4 3 8 1
5 3 9 1
6 4 5 1
7 4 6 1
8 4 10 1
9 5 7 1
10 6 8 1
11 9 11 1
12 11 12 1
13 12 13 1
14 13 14 1
15 14 15 ar
16 14 16 ar
17 15 17 ar
18 16 18 ar
19 17 19 ar
20 18 19 ar
21 3 20 1
22 4 21 1
23 5 22 1
24 5 23 1
25 6 24 1
26 6 25 1
27 7 26 1
28 7 27 1
29 8 28 1
30 8 29 1
31 9 30 1
32 9 31 1
33 10 32 1
34 10 33 1
35 10 34 1
36 11 35 1
37 11 36 1
38 12 37 1
39 12 38 1
40 15 39 1
41 16 40 1
42 17 41 1
43 18 42 1
@<TRIPOS>MOLECULE
FDBD01753
41 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -0.6207 -4.8160 1.2913 Cl 1 UNK -0.0835
2 S 1.4478 0.1645 -1.9852 S.3 1 UNK -0.0881
3 O -1.6208 0.3912 1.1070 O.2 1 UNK -0.4861
4 N -4.7654 1.2901 -0.5568 N.4 1 UNK 0.2333
5 C -0.2973 0.3129 0.7014 C.2 1 UNK 0.1296
6 C1 0.0798 -1.0165 0.1742 C.ar 1 UNK 0.0318
7 C2 -3.8828 0.8530 0.5145 C.3 1 UNK 0.0026
8 C3 -2.4409 0.8021 0.0349 C.3 1 UNK 0.1292
9 C4 1.9504 1.4438 0.4645 C.ar 1 UNK -0.0078
10 C5 0.8306 -1.2005 -1.0041 C.ar 1 UNK 0.0235
11 C6 0.5254 1.3699 0.8297 C.2 1 UNK -0.0111
12 C7 2.4694 0.9647 -0.7526 C.ar 1 UNK 0.0200
13 C8 -0.3630 -2.1569 0.8705 C.ar 1 UNK -0.0317
14 C9 1.1141 -2.4983 -1.4597 C.ar 1 UNK -0.0459
15 C10 2.8144 2.0921 1.3627 C.ar 1 UNK -0.0534
16 C11 3.8332 1.1268 -1.0404 C.ar 1 UNK -0.0474
17 C12 -4.3650 2.6092 -1.0525 C.3 1 UNK -0.0432
18 C13 -6.1572 1.3229 -0.1009 C.3 1 UNK -0.0432
19 C14 -0.0692 -3.4424 0.4133 C.ar 1 UNK 0.0417
20 C15 0.6676 -3.6128 -0.7524 C.ar 1 UNK -0.0423
21 C16 4.1703 2.2420 1.0704 C.ar 1 UNK -0.0611
22 C17 4.6793 1.7586 -0.1301 C.ar 1 UNK -0.0607
23 H -4.6897 0.6190 -1.3212 H 1 UNK 0.2029
24 H1 -4.1799 -0.1225 0.8386 H 1 UNK 0.0848
25 H2 -3.9521 1.5498 1.3236 H 1 UNK 0.0848
26 H3 -2.3545 0.1048 -0.7721 H 1 UNK 0.0751
27 H4 -2.1364 1.7693 -0.3066 H 1 UNK 0.0751
28 H5 0.1108 2.2262 1.2295 H 1 UNK 0.0660
29 H6 -0.9149 -2.0403 1.7347 H 1 UNK 0.0639
30 H7 1.6584 -2.6279 -2.3268 H 1 UNK 0.0629
31 H8 2.4411 2.4624 2.2507 H 1 UNK 0.0624
32 H9 4.2130 0.7754 -1.9333 H 1 UNK 0.0629
33 H10 -4.4392 3.3253 -0.2609 H 1 UNK 0.0777
34 H11 -5.0088 2.8985 -1.8567 H 1 UNK 0.0777
35 H12 -3.3545 2.5673 -1.4020 H 1 UNK 0.0777
36 H13 -6.2530 2.0235 0.7021 H 1 UNK 0.0777
37 H14 -6.4443 0.3497 0.2387 H 1 UNK 0.0777
38 H15 -6.7908 1.6195 -0.9105 H 1 UNK 0.0777
39 H16 0.8836 -4.5625 -1.0935 H 1 UNK 0.0632
40 H17 4.7951 2.7113 1.7445 H 1 UNK 0.0618
41 H18 5.6824 1.8674 -0.3469 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 19 1
2 2 10 1
3 2 12 1
4 3 5 1
5 3 8 1
6 4 7 1
7 4 17 1
8 4 18 1
9 5 6 1
10 5 11 2
11 6 10 ar
12 6 13 ar
13 7 8 1
14 9 11 1
15 9 12 ar
16 9 15 ar
17 10 14 ar
18 12 16 ar
19 13 19 ar
20 14 20 ar
21 15 21 ar
22 16 22 ar
23 19 20 ar
24 21 22 ar
25 4 23 1
26 7 24 1
27 7 25 1
28 8 26 1
29 8 27 1
30 11 28 1
31 13 29 1
32 14 30 1
33 15 31 1
34 16 32 1
35 17 33 1
36 17 34 1
37 17 35 1
38 18 36 1
39 18 37 1
40 18 38 1
41 20 39 1
42 21 40 1
43 22 41 1
@<TRIPOS>MOLECULE
FDBD01754
67 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.2510 1.9851 -0.3379 O.3 1 UNK -0.4524
2 O1 -1.3342 3.3915 -1.2699 O.2 1 UNK -0.2452
3 O2 -5.0383 -0.6231 -1.5234 O.3 1 UNK -0.4646
4 O3 -4.6902 -2.3219 0.0105 O.2 1 UNK -0.2452
5 O4 1.6977 -3.6332 0.8607 O.2 1 UNK -0.3961
6 O5 0.5349 -2.4403 2.2902 O.2 1 UNK -0.1300
7 N 3.3859 2.0453 -0.1857 N.4 1 UNK 0.2412
8 N1 -3.2732 1.2460 2.1410 N.pl3 1 UNK -0.3207
9 N2 0.8216 -2.7713 1.1143 N.4 1 UNK 0.0060
10 C 1.2885 2.6670 -1.0305 C.3 1 UNK 0.1475
11 C1 1.8487 3.7937 -0.1644 C.3 1 UNK 0.0297
12 C2 2.4571 1.7170 -1.2715 C.3 1 UNK 0.0066
13 C3 3.3384 3.5017 -0.0664 C.3 1 UNK -0.0278
14 C4 4.7317 1.5513 -0.4364 C.3 1 UNK -0.0058
15 C5 -2.5730 0.4513 -0.4869 C.3 1 UNK 0.0507
16 C6 -1.9487 1.6565 0.2233 C.2 1 UNK 0.0652
17 C7 -0.9976 2.4624 -0.5594 C.2 1 UNK 0.3380
18 C8 4.8687 0.0938 -0.0849 C.ar 1 UNK -0.0029
19 C9 -3.7262 -0.1767 0.3044 C.2 1 UNK 0.0651
20 C10 -2.2956 1.9805 1.4895 C.2 1 UNK 0.0157
21 C11 -1.5194 -0.5827 -0.7632 C.ar 1 UNK -0.0329
22 C12 -4.0139 0.2271 1.5628 C.2 1 UNK 0.0157
23 C13 5.2527 -0.2798 1.2030 C.ar 1 UNK -0.0535
24 C14 4.6120 -0.8831 -1.0469 C.ar 1 UNK -0.0535
25 C15 -1.7077 3.1083 2.2938 C.3 1 UNK -0.0260
26 C16 -0.8440 -1.1909 0.2950 C.ar 1 UNK -0.0275
27 C17 -1.2166 -0.9350 -2.0784 C.ar 1 UNK -0.0575
28 C18 -4.5348 -1.1860 -0.3985 C.2 1 UNK 0.3373
29 C19 -5.0956 -0.3470 2.4373 C.3 1 UNK -0.0260
30 C20 5.3798 -1.6300 1.5289 C.ar 1 UNK -0.0613
31 C21 4.7390 -2.2333 -0.7209 C.ar 1 UNK -0.0613
32 C22 0.1341 -2.1515 0.0377 C.ar 1 UNK 0.1219
33 C23 -0.2384 -1.8955 -2.3357 C.ar 1 UNK -0.0593
34 C24 5.1229 -2.6069 0.5670 C.ar 1 UNK -0.0617
35 C25 0.4369 -2.5038 -1.2775 C.ar 1 UNK -0.0316
36 C26 -5.8545 -1.4869 -2.3211 C.3 1 UNK 0.0820
37 H 2.1601 -4.0511 1.5603 H 1 UNK 0.3292
38 H1 3.1145 1.5913 0.6864 H 1 UNK 0.2038
39 H2 -3.4551 1.4638 3.0837 H 1 UNK 0.1516
40 H3 0.8770 3.0395 -1.9453 H 1 UNK 0.0790
41 H4 1.3976 3.7836 0.8058 H 1 UNK 0.0355
42 H5 1.6522 4.7598 -0.5803 H 1 UNK 0.0355
43 H6 2.1408 0.6966 -1.2104 H 1 UNK 0.0851
44 H7 2.8924 1.8256 -2.2429 H 1 UNK 0.0851
45 H8 3.8775 3.9723 -0.8619 H 1 UNK 0.0816
46 H9 3.7862 3.8701 0.8328 H 1 UNK 0.0816
47 H10 5.4231 2.1160 0.1536 H 1 UNK 0.0867
48 H11 4.9364 1.6614 -1.4808 H 1 UNK 0.0867
49 H12 -2.9853 0.8111 -1.4064 H 1 UNK 0.0451
50 H13 5.4428 0.4429 1.9148 H 1 UNK 0.0622
51 H14 4.3281 -0.6069 -1.9999 H 1 UNK 0.0622
52 H15 -2.1665 3.1342 3.2601 H 1 UNK 0.0290
53 H16 -1.8845 4.0356 1.7901 H 1 UNK 0.0290
54 H17 -0.6541 2.9570 2.4031 H 1 UNK 0.0290
55 H18 -1.0679 -0.9302 1.2681 H 1 UNK 0.0643
56 H19 -1.7163 -0.4850 -2.8612 H 1 UNK 0.0621
57 H20 -5.0994 0.1604 3.3794 H 1 UNK 0.0290
58 H21 -4.9117 -1.3893 2.5943 H 1 UNK 0.0290
59 H22 -6.0449 -0.2203 1.9601 H 1 UNK 0.0290
60 H23 5.6639 -1.9063 2.4818 H 1 UNK 0.0618
61 H24 4.5489 -2.9560 -1.4327 H 1 UNK 0.0618
62 H25 -0.0143 -2.1561 -3.3088 H 1 UNK 0.0618
63 H26 5.2168 -3.6059 0.8081 H 1 UNK 0.0618
64 H27 1.1606 -3.2145 -1.4677 H 1 UNK 0.0640
65 H28 -6.2026 -0.9545 -3.1815 H 1 UNK 0.0661
66 H29 -6.6922 -1.8191 -1.7442 H 1 UNK 0.0661
67 H30 -5.2789 -2.3329 -2.6339 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 10 1
2 1 17 1
3 2 17 2
4 3 28 1
5 3 36 1
6 4 28 2
7 5 9 1
8 6 9 2
9 7 12 1
10 7 13 1
11 7 14 1
12 8 20 1
13 8 22 1
14 9 32 1
15 10 11 1
16 10 12 1
17 11 13 1
18 14 18 1
19 15 16 1
20 15 19 1
21 15 21 1
22 16 17 1
23 16 20 2
24 18 23 ar
25 18 24 ar
26 19 22 2
27 19 28 1
28 20 25 1
29 21 26 ar
30 21 27 ar
31 22 29 1
32 23 30 ar
33 24 31 ar
34 26 32 ar
35 27 33 ar
36 30 34 ar
37 31 34 ar
38 32 35 ar
39 33 35 ar
40 5 37 1
41 7 38 1
42 8 39 1
43 10 40 1
44 11 41 1
45 11 42 1
46 12 43 1
47 12 44 1
48 13 45 1
49 13 46 1
50 14 47 1
51 14 48 1
52 15 49 1
53 23 50 1
54 24 51 1
55 25 52 1
56 25 53 1
57 25 54 1
58 26 55 1
59 27 56 1
60 29 57 1
61 29 58 1
62 29 59 1
63 30 60 1
64 31 61 1
65 33 62 1
66 34 63 1
67 35 64 1
68 36 65 1
69 36 66 1
70 36 67 1
@<TRIPOS>MOLECULE
FDBD01755
49 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.1687 1.0011 0.0774 O.3 1 UNK -0.4536
2 O1 -3.8927 -0.4609 1.3356 O.3 1 UNK -0.4646
3 O2 1.3905 1.6700 2.1525 O.2 1 UNK -0.2452
4 O3 -3.5523 -1.5614 -0.6724 O.2 1 UNK -0.2452
5 O4 1.8549 -2.3826 2.0680 O.2 1 UNK -0.3961
6 O5 0.4847 -0.6755 2.2341 O.2 1 UNK -0.1300
7 O6 4.0919 0.2307 -1.6471 O.2 1 UNK -0.2941
8 N -1.7901 2.5961 -0.8567 N.pl3 1 UNK -0.3207
9 N1 1.0112 -1.5999 1.5706 N.4 1 UNK 0.0062
10 C -0.9381 0.1916 0.3762 C.3 1 UNK 0.0528
11 C1 -0.0695 1.4524 0.2983 C.2 1 UNK 0.0652
12 C2 -2.3652 0.4179 -0.1327 C.2 1 UNK 0.0652
13 C3 -0.2908 -0.9239 -0.3933 C.ar 1 UNK -0.0051
14 C4 -0.5151 2.5734 -0.3135 C.2 1 UNK 0.0157
15 C5 -2.7175 1.5735 -0.7398 C.2 1 UNK 0.0157
16 C6 0.6392 -1.7659 0.2080 C.ar 1 UNK 0.1257
17 C7 -0.6426 -1.0988 -1.7282 C.ar 1 UNK -0.0555
18 C8 1.2356 1.3963 0.9767 C.2 1 UNK 0.3379
19 C9 0.2686 3.8476 -0.4779 C.3 1 UNK -0.0260
20 C10 -3.3331 -0.6625 0.1184 C.2 1 UNK 0.3373
21 C11 -4.0727 1.8770 -1.3194 C.3 1 UNK -0.0260
22 C12 1.2235 -2.7932 -0.5329 C.ar 1 UNK -0.0313
23 C13 -0.0582 -2.1261 -2.4690 C.ar 1 UNK -0.0613
24 C14 0.8749 -2.9733 -1.8714 C.ar 1 UNK -0.0596
25 C15 3.5007 0.8972 0.5907 C.3 1 UNK 0.1502
26 C16 -4.8631 -1.4378 1.7268 C.3 1 UNK 0.0820
27 C17 4.4582 0.4504 -0.4935 C.2 1 UNK 0.1675
28 C18 5.8983 0.2866 -0.0853 C.3 1 UNK -0.0026
29 H 2.1112 -2.2873 2.9642 H 1 UNK 0.3292
30 H1 -2.0562 3.3976 -1.3627 H 1 UNK 0.1516
31 H2 -1.0144 -0.0711 1.4106 H 1 UNK 0.0452
32 H3 -1.3332 -0.4709 -2.1684 H 1 UNK 0.0621
33 H4 -0.3271 4.5681 -0.9984 H 1 UNK 0.0290
34 H5 1.1586 3.6492 -1.0378 H 1 UNK 0.0290
35 H6 0.5316 4.2314 0.4856 H 1 UNK 0.0290
36 H7 -4.0698 2.8625 -1.7362 H 1 UNK 0.0290
37 H8 -4.8119 1.8182 -0.5480 H 1 UNK 0.0290
38 H9 -4.3000 1.1661 -2.0861 H 1 UNK 0.0290
39 H10 1.9138 -3.4201 -0.0907 H 1 UNK 0.0640
40 H11 -0.3162 -2.2593 -3.4593 H 1 UNK 0.0618
41 H12 1.3073 -3.7333 -2.4195 H 1 UNK 0.0618
42 H13 3.5153 0.1839 1.3881 H 1 UNK 0.0778
43 H14 3.8082 1.8582 0.9469 H 1 UNK 0.0778
44 H15 -5.2448 -1.1931 2.6960 H 1 UNK 0.0661
45 H16 -4.4042 -2.4039 1.7577 H 1 UNK 0.0661
46 H17 -5.6656 -1.4466 1.0192 H 1 UNK 0.0661
47 H18 6.4745 -0.0301 -0.9295 H 1 UNK 0.0307
48 H19 5.9680 -0.4477 0.6898 H 1 UNK 0.0307
49 H20 6.2757 1.2212 0.2738 H 1 UNK 0.0307
@<TRIPOS>BOND
1 1 18 1
2 1 25 1
3 2 20 1
4 2 26 1
5 3 18 2
6 4 20 2
7 5 9 1
8 6 9 2
9 7 27 2
10 8 14 1
11 8 15 1
12 9 16 1
13 10 11 1
14 10 12 1
15 10 13 1
16 11 14 2
17 11 18 1
18 12 15 2
19 12 20 1
20 13 16 ar
21 13 17 ar
22 14 19 1
23 15 21 1
24 16 22 ar
25 17 23 ar
26 22 24 ar
27 23 24 ar
28 25 27 1
29 27 28 1
30 5 29 1
31 8 30 1
32 10 31 1
33 17 32 1
34 19 33 1
35 19 34 1
36 19 35 1
37 21 36 1
38 21 37 1
39 21 38 1
40 22 39 1
41 23 40 1
42 24 41 1
43 25 42 1
44 25 43 1
45 26 44 1
46 26 45 1
47 26 46 1
48 28 47 1
49 28 48 1
50 28 49 1
@<TRIPOS>MOLECULE
FDBD01756
79 83 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.1589 -0.4586 -2.1685 O.3 1 UNK -0.4470
2 O1 1.0455 1.4952 -3.0377 O.2 1 UNK -0.2450
3 O2 5.2443 1.7420 0.9054 O.3 1 UNK -0.4585
4 O3 4.5828 -0.0146 2.2606 O.2 1 UNK -0.2451
5 O4 -0.1712 -4.0527 2.4704 O.2 1 UNK -0.3961
6 O5 1.3982 -4.3170 0.9584 O.2 1 UNK -0.1300
7 N -2.4986 0.0714 -1.0196 N.4 1 UNK 0.2495
8 N1 4.4381 -1.2589 -2.0794 N.pl3 1 UNK -0.2085
9 N2 2.9405 -1.3023 -3.9241 N.pl3 1 UNK -0.2508
10 N3 0.6573 -3.5813 1.6543 N.4 1 UNK 0.0060
11 C -1.1683 -0.0800 -2.6416 C.3 1 UNK 0.1817
12 C1 -1.8445 1.0768 -1.8923 C.3 1 UNK 0.0123
13 C2 -2.3373 -0.9213 -2.1102 C.3 1 UNK 0.0123
14 C3 -3.9099 0.4031 -0.8645 C.3 1 UNK 0.0311
15 C4 -4.6822 -0.6805 -0.1267 C.ar 1 UNK 0.0048
16 C5 -4.1180 1.7738 -0.2374 C.ar 1 UNK 0.0048
17 C6 1.1357 0.4353 -2.4501 C.2 1 UNK 0.3442
18 C7 2.4076 -0.0851 -1.9131 C.2 1 UNK 0.1325
19 C8 2.7537 0.3459 -0.4828 C.3 1 UNK 0.0588
20 C9 -4.0233 -1.4490 0.8112 C.ar 1 UNK -0.0529
21 C10 -5.2468 2.4950 -0.5693 C.ar 1 UNK -0.0529
22 C11 -6.0190 -0.8626 -0.4175 C.ar 1 UNK -0.0529
23 C12 -3.1718 2.2551 0.6444 C.ar 1 UNK -0.0529
24 C13 4.1757 -0.0357 -0.0742 C.2 1 UNK 0.0885
25 C14 3.2293 -0.8755 -2.6516 C.2 1 UNK 0.2690
26 C15 1.7678 -0.2443 0.4845 C.ar 1 UNK -0.0326
27 C16 4.9343 -0.8289 -0.8612 C.2 1 UNK 0.1029
28 C17 -4.7315 -2.4423 1.4874 C.ar 1 UNK -0.0613
29 C18 -5.4377 3.7515 0.0054 C.ar 1 UNK -0.0613
30 C19 -6.7272 -1.8560 0.2588 C.ar 1 UNK -0.0613
31 C20 -3.3627 3.5117 1.2192 C.ar 1 UNK -0.0613
32 C21 -6.0835 -2.6459 1.2113 C.ar 1 UNK -0.0617
33 C22 -4.4957 4.2599 0.8997 C.ar 1 UNK -0.0617
34 C23 4.6813 0.5408 1.1818 C.2 1 UNK 0.3399
35 C24 1.6739 -1.6247 0.6142 C.ar 1 UNK -0.0275
36 C25 0.9609 0.5970 1.2410 C.ar 1 UNK -0.0575
37 C26 6.3230 -1.3089 -0.5364 C.3 1 UNK -0.0038
38 C27 0.7592 -2.1721 1.5138 C.ar 1 UNK 0.1219
39 C28 0.0462 0.0496 2.1405 C.ar 1 UNK -0.0593
40 C29 -0.0547 -1.3349 2.2769 C.ar 1 UNK -0.0316
41 C30 5.1770 2.7022 1.9648 C.3 1 UNK 0.0978
42 C31 5.8730 3.9814 1.5259 C.3 1 UNK -0.0280
43 C32 3.7201 2.9455 2.3283 C.3 1 UNK -0.0280
44 H -0.2503 -4.9805 2.5745 H 1 UNK 0.3292
45 H1 -2.1725 -0.1127 -0.0708 H 1 UNK 0.2046
46 H2 4.9915 -1.8947 -2.5880 H 1 UNK 0.2979
47 H3 3.5787 -1.8749 -4.4080 H 1 UNK 0.2882
48 H4 2.0952 -1.0358 -4.3527 H 1 UNK 0.2882
49 H5 -0.9068 -0.0317 -3.6780 H 1 UNK 0.0844
50 H6 -1.1677 1.7314 -1.3841 H 1 UNK 0.0853
51 H7 -2.4157 1.8174 -2.4121 H 1 UNK 0.0853
52 H8 -3.1729 -0.9889 -2.7751 H 1 UNK 0.0853
53 H9 -2.2215 -1.9641 -1.9002 H 1 UNK 0.0853
54 H10 -4.3148 0.4517 -1.8537 H 1 UNK 0.0958
55 H11 2.6976 1.4141 -0.4581 H 1 UNK 0.0454
56 H12 -3.0228 -1.2913 1.0091 H 1 UNK 0.0622
57 H13 -5.9385 2.1109 -1.2319 H 1 UNK 0.0622
58 H14 -6.4870 -0.2734 -1.1238 H 1 UNK 0.0622
59 H15 -2.3366 1.6945 0.8748 H 1 UNK 0.0622
60 H16 -4.2551 -3.0267 2.1921 H 1 UNK 0.0618
61 H17 -6.2760 4.3051 -0.2311 H 1 UNK 0.0618
62 H18 -7.7275 -2.0065 0.0544 H 1 UNK 0.0618
63 H19 -2.6657 3.8878 1.8808 H 1 UNK 0.0618
64 H20 -6.6075 -3.3808 1.7117 H 1 UNK 0.0618
65 H21 -4.6370 5.1895 1.3249 H 1 UNK 0.0618
66 H22 2.2775 -2.2413 0.0481 H 1 UNK 0.0643
67 H23 1.0380 1.6209 1.1378 H 1 UNK 0.0621
68 H24 6.6850 -1.9209 -1.3360 H 1 UNK 0.0311
69 H25 6.3005 -1.8803 0.3680 H 1 UNK 0.0311
70 H26 6.9710 -0.4669 -0.4102 H 1 UNK 0.0311
71 H27 -0.5560 0.6689 2.7052 H 1 UNK 0.0618
72 H28 -0.7315 -1.7398 2.9424 H 1 UNK 0.0640
73 H29 5.6776 2.3374 2.8373 H 1 UNK 0.0728
74 H30 5.3907 4.3683 0.6526 H 1 UNK 0.0265
75 H31 6.8984 3.7713 1.3036 H 1 UNK 0.0265
76 H32 5.8196 4.7045 2.3127 H 1 UNK 0.0265
77 H33 3.1950 3.3118 1.4710 H 1 UNK 0.0265
78 H34 3.6648 3.6677 3.1159 H 1 UNK 0.0265
79 H35 3.2757 2.0282 2.6537 H 1 UNK 0.0265
@<TRIPOS>BOND
1 1 11 1
2 1 17 1
3 2 17 2
4 3 34 1
5 3 41 1
6 4 34 2
7 5 10 1
8 6 10 2
9 7 12 1
10 7 13 1
11 7 14 1
12 8 25 1
13 8 27 1
14 9 25 1
15 10 38 1
16 11 12 1
17 11 13 1
18 14 15 1
19 14 16 1
20 15 20 ar
21 15 22 ar
22 16 21 ar
23 16 23 ar
24 17 18 1
25 18 19 1
26 18 25 2
27 19 24 1
28 19 26 1
29 20 28 ar
30 21 29 ar
31 22 30 ar
32 23 31 ar
33 24 27 2
34 24 34 1
35 26 35 ar
36 26 36 ar
37 27 37 1
38 28 32 ar
39 29 33 ar
40 30 32 ar
41 31 33 ar
42 35 38 ar
43 36 39 ar
44 38 40 ar
45 39 40 ar
46 41 42 1
47 41 43 1
48 5 44 1
49 7 45 1
50 8 46 1
51 9 47 1
52 9 48 1
53 11 49 1
54 12 50 1
55 12 51 1
56 13 52 1
57 13 53 1
58 14 54 1
59 19 55 1
60 20 56 1
61 21 57 1
62 22 58 1
63 23 59 1
64 28 60 1
65 29 61 1
66 30 62 1
67 31 63 1
68 32 64 1
69 33 65 1
70 35 66 1
71 36 67 1
72 37 68 1
73 37 69 1
74 37 70 1
75 39 71 1
76 40 72 1
77 41 73 1
78 42 74 1
79 42 75 1
80 42 76 1
81 43 77 1
82 43 78 1
83 43 79 1
@<TRIPOS>MOLECULE
FDBD01757
70 73 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.5289 -2.0859 0.4120 O.3 1 UNK -0.4526
2 O1 -0.5189 -0.7944 2.3333 O.2 1 UNK -0.2452
3 O2 3.8287 2.0849 2.2123 O.3 1 UNK -0.4646
4 O3 5.0387 1.8919 0.2482 O.2 1 UNK -0.2452
5 O4 1.2219 0.7664 -4.9842 O.2 1 UNK -0.3961
6 O5 2.3548 -0.8253 -3.9831 O.2 1 UNK -0.1300
7 N -4.1088 -1.3006 -0.1883 N.4 1 UNK 0.2411
8 N1 3.6368 -2.2079 0.9658 N.pl3 1 UNK -0.3207
9 N2 1.6621 0.2204 -3.9438 N.4 1 UNK 0.0060
10 C -1.9384 -2.2583 0.5142 C.3 1 UNK 0.1429
11 C1 -2.3299 -3.6173 -0.0597 C.3 1 UNK -0.0058
12 C2 -2.6521 -1.1181 -0.2179 C.3 1 UNK 0.0064
13 C3 -3.8459 -3.7612 -0.0992 C.3 1 UNK -0.0090
14 C4 -4.4975 -2.5739 -0.8113 C.3 1 UNK -0.0313
15 C5 -4.7790 -0.1812 -0.8494 C.3 1 UNK -0.0058
16 C6 2.0694 0.1537 0.9859 C.3 1 UNK 0.0507
17 C7 1.4790 -1.2513 1.1427 C.2 1 UNK 0.0652
18 C8 0.0302 -1.3335 1.3903 C.2 1 UNK 0.3380
19 C9 -4.8056 1.0485 0.0189 C.ar 1 UNK -0.0029
20 C10 3.6012 0.1587 0.9877 C.2 1 UNK 0.0651
21 C11 2.2651 -2.3508 1.1014 C.2 1 UNK 0.0157
22 C12 1.5556 0.7879 -0.2746 C.ar 1 UNK -0.0329
23 C13 4.3061 -0.9949 0.9526 C.2 1 UNK 0.0157
24 C14 -5.8733 1.2637 0.8904 C.ar 1 UNK -0.0535
25 C15 -3.7631 1.9726 -0.0482 C.ar 1 UNK -0.0535
26 C16 1.7819 -3.7728 1.1956 C.3 1 UNK -0.0260
27 C17 1.8457 0.2146 -1.5127 C.ar 1 UNK -0.0275
28 C18 0.7878 1.9503 -0.2071 C.ar 1 UNK -0.0575
29 C19 4.2548 1.4744 1.0803 C.2 1 UNK 0.3373
30 C20 5.8067 -1.0975 0.9004 C.3 1 UNK -0.0260
31 C21 -5.8982 2.4030 1.6948 C.ar 1 UNK -0.0613
32 C22 -3.7880 3.1119 0.7562 C.ar 1 UNK -0.0613
33 C23 1.3676 0.8037 -2.6832 C.ar 1 UNK 0.1219
34 C24 0.3098 2.5396 -1.3775 C.ar 1 UNK -0.0593
35 C25 -4.8555 3.3271 1.6278 C.ar 1 UNK -0.0617
36 C26 0.5997 1.9662 -2.6155 C.ar 1 UNK -0.0316
37 C27 4.3795 3.3854 2.4445 C.3 1 UNK 0.0820
38 H 1.4077 0.3935 -5.8235 H 1 UNK 0.3292
39 H1 -4.4024 -1.3261 0.7882 H 1 UNK 0.2038
40 H2 4.1744 -3.0273 0.8721 H 1 UNK 0.1516
41 H3 -2.2353 -2.2308 1.5418 H 1 UNK 0.0788
42 H4 -1.9183 -4.3909 0.5543 H 1 UNK 0.0305
43 H5 -1.9481 -3.6959 -1.0561 H 1 UNK 0.0305
44 H6 -2.4064 -0.1907 0.2560 H 1 UNK 0.0851
45 H7 -2.3306 -1.1158 -1.2385 H 1 UNK 0.0851
46 H8 -4.2175 -3.8136 0.9028 H 1 UNK 0.0318
47 H9 -4.0870 -4.6531 -0.6389 H 1 UNK 0.0318
48 H10 -4.1889 -2.5695 -1.8358 H 1 UNK 0.0814
49 H11 -5.5600 -2.6764 -0.7372 H 1 UNK 0.0814
50 H12 -5.7850 -0.4658 -1.0771 H 1 UNK 0.0867
51 H13 -4.2338 0.0530 -1.7398 H 1 UNK 0.0867
52 H14 1.7545 0.7217 1.8363 H 1 UNK 0.0451
53 H15 -6.6448 0.5800 0.9400 H 1 UNK 0.0622
54 H16 -2.9732 1.8134 -0.6930 H 1 UNK 0.0622
55 H17 2.6176 -4.4382 1.1352 H 1 UNK 0.0290
56 H18 1.1067 -3.9742 0.3903 H 1 UNK 0.0290
57 H19 1.2778 -3.9171 2.1283 H 1 UNK 0.0290
58 H20 2.4140 -0.6454 -1.5627 H 1 UNK 0.0643
59 H21 0.5733 2.3745 0.7089 H 1 UNK 0.0621
60 H22 6.0933 -2.1282 0.8808 H 1 UNK 0.0290
61 H23 6.2267 -0.6270 1.7648 H 1 UNK 0.0290
62 H24 6.1671 -0.6103 0.0186 H 1 UNK 0.0290
63 H25 -6.6881 2.5622 2.3395 H 1 UNK 0.0618
64 H26 -3.0166 3.7956 0.7065 H 1 UNK 0.0618
65 H27 -0.2583 3.3997 -1.3275 H 1 UNK 0.0618
66 H28 -4.8739 4.1699 2.2230 H 1 UNK 0.0618
67 H29 0.2460 2.4021 -3.4815 H 1 UNK 0.0640
68 H30 3.9847 3.7823 3.3564 H 1 UNK 0.0661
69 H31 4.1210 4.0324 1.6324 H 1 UNK 0.0661
70 H32 5.4445 3.3137 2.5183 H 1 UNK 0.0661
@<TRIPOS>BOND
1 1 10 1
2 1 18 1
3 2 18 2
4 3 29 1
5 3 37 1
6 4 29 2
7 5 9 1
8 6 9 2
9 7 12 1
10 7 14 1
11 7 15 1
12 8 21 1
13 8 23 1
14 9 33 1
15 10 11 1
16 10 12 1
17 11 13 1
18 13 14 1
19 15 19 1
20 16 17 1
21 16 20 1
22 16 22 1
23 17 18 1
24 17 21 2
25 19 24 ar
26 19 25 ar
27 20 23 2
28 20 29 1
29 21 26 1
30 22 27 ar
31 22 28 ar
32 23 30 1
33 24 31 ar
34 25 32 ar
35 27 33 ar
36 28 34 ar
37 31 35 ar
38 32 35 ar
39 33 36 ar
40 34 36 ar
41 5 38 1
42 7 39 1
43 8 40 1
44 10 41 1
45 11 42 1
46 11 43 1
47 12 44 1
48 12 45 1
49 13 46 1
50 13 47 1
51 14 48 1
52 14 49 1
53 15 50 1
54 15 51 1
55 16 52 1
56 24 53 1
57 25 54 1
58 26 55 1
59 26 56 1
60 26 57 1
61 27 58 1
62 28 59 1
63 30 60 1
64 30 61 1
65 30 62 1
66 31 63 1
67 32 64 1
68 34 65 1
69 35 66 1
70 36 67 1
71 37 68 1
72 37 69 1
73 37 70 1
@<TRIPOS>MOLECULE
FDBD01758
65 67 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.4697 -1.7126 0.4288 O.3 1 UNK -0.4590
2 O1 -0.5278 2.7807 -0.7575 O.3 1 UNK -0.4571
3 O2 3.8098 -0.7546 2.5087 O.2 1 UNK -0.2452
4 O3 -0.0780 3.6472 1.3417 O.2 1 UNK -0.2452
5 O4 2.3110 -4.0217 -0.6595 O.3 1 UNK -0.3796
6 O5 -2.6025 -3.0874 -0.2628 O.2 1 UNK -0.3961
7 O6 -2.0909 -2.1332 1.6468 O.2 1 UNK -0.1300
8 N 3.8307 2.5358 -0.5249 N.pl3 1 UNK -0.3207
9 N1 -1.9065 -2.2940 0.4160 N.4 1 UNK 0.0060
10 C 1.7561 1.0093 0.6555 C.3 1 UNK 0.0507
11 C1 3.2212 0.5593 0.6260 C.2 1 UNK 0.0652
12 C2 1.5590 2.4348 0.1300 C.2 1 UNK 0.0652
13 C3 0.9106 0.0512 -0.1336 C.ar 1 UNK -0.0329
14 C4 4.1751 1.3168 0.0379 C.2 1 UNK 0.0157
15 C5 2.5738 3.1138 -0.4509 C.2 1 UNK 0.0157
16 C6 -0.0928 -0.6675 0.5054 C.ar 1 UNK -0.0275
17 C7 3.5386 -0.6974 1.3235 C.2 1 UNK 0.3376
18 C8 1.1394 -0.1056 -1.4955 C.ar 1 UNK -0.0575
19 C9 0.2308 3.0350 0.3360 C.2 1 UNK 0.3378
20 C10 5.6302 0.9512 -0.0791 C.3 1 UNK -0.0260
21 C11 2.4741 4.4934 -1.0437 C.3 1 UNK -0.0260
22 C12 -0.8787 -1.5563 -0.2282 C.ar 1 UNK 0.1219
23 C13 0.3536 -0.9943 -2.2290 C.ar 1 UNK -0.0593
24 C14 -0.6555 -1.7195 -1.5955 C.ar 1 UNK -0.0316
25 C15 3.7547 -3.0105 0.9605 C.3 1 UNK 0.1160
26 C16 -1.8586 3.3053 -0.7082 C.3 1 UNK 0.1113
27 C17 3.6391 -4.0366 -0.1502 C.3 1 UNK 0.0815
28 C18 -2.7573 2.2781 -0.0980 C.2 1 UNK -0.0465
29 C19 -3.7991 1.7327 -0.7449 C.2 1 UNK -0.0554
30 C20 -4.7014 0.7090 -0.1913 C.ar 1 UNK -0.0252
31 C21 2.1502 -4.9515 -1.7215 C.3 1 UNK 0.0366
32 C22 -4.7769 0.5412 1.1825 C.ar 1 UNK -0.0546
33 C23 -5.4585 -0.0679 -1.0540 C.ar 1 UNK -0.0546
34 C24 -5.6312 -0.4287 1.7070 C.ar 1 UNK -0.0612
35 C25 -6.3129 -1.0376 -0.5293 C.ar 1 UNK -0.0612
36 C26 -6.3992 -1.2179 0.8512 C.ar 1 UNK -0.0617
37 H -3.2846 -3.5814 0.1479 H 1 UNK 0.3292
38 H1 4.5306 3.0269 -1.0130 H 1 UNK 0.1516
39 H2 1.4510 1.0105 1.6811 H 1 UNK 0.0451
40 H3 -0.2555 -0.5443 1.5170 H 1 UNK 0.0643
41 H4 1.8866 0.4326 -1.9614 H 1 UNK 0.0621
42 H5 6.1543 1.7322 -0.5893 H 1 UNK 0.0290
43 H6 5.7255 0.0388 -0.6298 H 1 UNK 0.0290
44 H7 6.0454 0.8227 0.8986 H 1 UNK 0.0290
45 H8 3.4274 4.7839 -1.4333 H 1 UNK 0.0290
46 H9 2.1722 5.1862 -0.2862 H 1 UNK 0.0290
47 H10 1.7518 4.4911 -1.8331 H 1 UNK 0.0290
48 H11 0.5188 -1.1153 -3.2405 H 1 UNK 0.0618
49 H12 -1.2370 -2.3769 -2.1384 H 1 UNK 0.0640
50 H13 3.0551 -3.2416 1.7364 H 1 UNK 0.0721
51 H14 4.7455 -3.0256 1.3643 H 1 UNK 0.0721
52 H15 -2.1927 3.5329 -1.6989 H 1 UNK 0.0743
53 H16 -1.8761 4.1996 -0.1209 H 1 UNK 0.0743
54 H17 4.3264 -3.7955 -0.9340 H 1 UNK 0.0593
55 H18 3.8684 -5.0095 0.2317 H 1 UNK 0.0593
56 H19 -2.5670 1.9731 0.8693 H 1 UNK 0.0606
57 H20 -3.9825 2.0567 -1.7074 H 1 UNK 0.0621
58 H21 1.1425 -4.9135 -2.0793 H 1 UNK 0.0524
59 H22 2.3661 -5.9379 -1.3677 H 1 UNK 0.0524
60 H23 2.8209 -4.7033 -2.5174 H 1 UNK 0.0524
61 H24 -4.2066 1.1281 1.8112 H 1 UNK 0.0623
62 H25 -5.3908 0.0697 -2.0745 H 1 UNK 0.0623
63 H26 -5.6950 -0.5623 2.7283 H 1 UNK 0.0618
64 H27 -6.8812 -1.6217 -1.1625 H 1 UNK 0.0618
65 H28 -7.0314 -1.9353 1.2393 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 17 1
2 1 25 1
3 2 19 1
4 2 26 1
5 3 17 2
6 4 19 2
7 5 27 1
8 5 31 1
9 6 9 1
10 7 9 2
11 8 14 1
12 8 15 1
13 9 22 1
14 10 11 1
15 10 12 1
16 10 13 1
17 11 14 2
18 11 17 1
19 12 15 2
20 12 19 1
21 13 16 ar
22 13 18 ar
23 14 20 1
24 15 21 1
25 16 22 ar
26 18 23 ar
27 22 24 ar
28 23 24 ar
29 25 27 1
30 26 28 1
31 28 29 2
32 29 30 1
33 30 32 ar
34 30 33 ar
35 32 34 ar
36 33 35 ar
37 34 36 ar
38 35 36 ar
39 6 37 1
40 8 38 1
41 10 39 1
42 16 40 1
43 18 41 1
44 20 42 1
45 20 43 1
46 20 44 1
47 21 45 1
48 21 46 1
49 21 47 1
50 23 48 1
51 24 49 1
52 25 50 1
53 25 51 1
54 26 52 1
55 26 53 1
56 27 54 1
57 27 55 1
58 28 56 1
59 29 57 1
60 31 58 1
61 31 59 1
62 31 60 1
63 32 61 1
64 33 62 1
65 34 63 1
66 35 64 1
67 36 65 1
@<TRIPOS>MOLECULE
FDBD01759
84 88 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P 4.6139 0.3100 -0.8133 P.3 1 UNK 0.3618
2 O 4.5896 0.5691 0.7948 O.3 1 UNK -0.3041
3 O1 5.8232 -0.7772 -0.9090 O.3 1 UNK -0.3041
4 O2 4.9378 1.5705 -1.5748 O.2 1 UNK -0.2533
5 O3 -0.8190 -1.3215 0.9914 O.3 1 UNK -0.4597
6 O4 0.5022 -3.1085 1.6400 O.2 1 UNK -0.2452
7 O5 -0.8678 4.3750 -0.5388 O.2 1 UNK -0.3961
8 O6 -0.6687 2.7934 -2.0481 O.2 1 UNK -0.1300
9 N 1.7469 -1.9377 -2.4922 N.pl3 1 UNK -0.3206
10 N1 -3.5425 -0.6297 0.7628 N.pl3 1 UNK -0.3223
11 N2 -0.4233 3.2617 -0.9101 N.4 1 UNK 0.0060
12 C 6.8898 -0.1533 1.2007 C.3 1 UNK 0.0128
13 C1 5.8194 0.9378 1.4128 C.3 1 UNK 0.0644
14 C2 7.0658 -0.4229 -0.3085 C.3 1 UNK 0.0644
15 C3 3.1703 -0.6156 -1.1275 C.2 1 UNK 0.0699
16 C4 2.2161 -0.7977 0.0587 C.3 1 UNK 0.0515
17 C5 6.4491 -1.4501 1.9068 C.3 1 UNK -0.0556
18 C6 8.2245 0.3152 1.7965 C.3 1 UNK -0.0556
19 C7 2.8840 -1.1699 -2.3261 C.2 1 UNK 0.0166
20 C8 1.0690 -1.7696 -0.2320 C.2 1 UNK 0.0652
21 C9 1.6743 0.5374 0.4772 C.ar 1 UNK -0.0329
22 C10 0.8702 -2.2702 -1.4726 C.2 1 UNK 0.0157
23 C11 3.7554 -1.0221 -3.5400 C.3 1 UNK -0.0259
24 C12 0.2366 -2.1674 0.9151 C.2 1 UNK 0.3376
25 C13 0.8869 1.2686 -0.4052 C.ar 1 UNK -0.0275
26 C14 1.9637 1.0310 1.7445 C.ar 1 UNK -0.0575
27 C15 -0.2490 -3.1927 -1.8726 C.3 1 UNK -0.0260
28 C16 0.3824 2.5093 -0.0153 C.ar 1 UNK 0.1219
29 C17 1.4592 2.2714 2.1345 C.ar 1 UNK -0.0593
30 C18 0.6685 3.0106 1.2547 C.ar 1 UNK -0.0316
31 C19 -1.7279 -1.5807 2.0662 C.3 1 UNK 0.1084
32 C20 -2.8558 -0.5633 2.0318 C.3 1 UNK 0.0468
33 C21 -3.2062 0.3544 -0.2668 C.3 1 UNK 0.0373
34 C22 -4.5213 -1.6011 0.5121 C.ar 1 UNK 0.0301
35 C23 -4.1871 1.4962 -0.2931 C.ar 1 UNK -0.0302
36 C24 -4.3640 -2.5071 -0.5426 C.ar 1 UNK -0.0406
37 C25 -5.6657 -1.6737 1.3144 C.ar 1 UNK -0.0406
38 C26 -5.3119 1.4122 -1.1020 C.ar 1 UNK -0.0571
39 C27 -3.9532 2.6165 0.4921 C.ar 1 UNK -0.0571
40 C28 -5.3386 -3.4732 -0.7923 C.ar 1 UNK -0.0600
41 C29 -6.6402 -2.6400 1.0646 C.ar 1 UNK -0.0600
42 C30 -6.4766 -3.5397 0.0113 C.ar 1 UNK -0.0616
43 C31 -6.2209 2.4699 -1.1264 C.ar 1 UNK -0.0615
44 C32 -4.8624 3.6740 0.4678 C.ar 1 UNK -0.0615
45 C33 -5.9963 3.6007 -0.3414 C.ar 1 UNK -0.0617
46 H -1.4009 4.8834 -1.1179 H 1 UNK 0.3292
47 H1 1.5464 -2.2710 -3.3966 H 1 UNK 0.1516
48 H2 5.6582 1.0714 2.4621 H 1 UNK 0.0571
49 H3 6.1659 1.8480 0.9696 H 1 UNK 0.0571
50 H4 7.4441 0.4597 -0.7804 H 1 UNK 0.0571
51 H5 7.7504 -1.2356 -0.4335 H 1 UNK 0.0571
52 H6 2.7835 -1.2326 0.8549 H 1 UNK 0.0452
53 H7 5.5187 -1.7817 1.4954 H 1 UNK 0.0236
54 H8 6.3299 -1.2634 2.9536 H 1 UNK 0.0236
55 H9 7.1927 -2.2057 1.7617 H 1 UNK 0.0236
56 H10 8.5358 1.2159 1.3098 H 1 UNK 0.0236
57 H11 8.9655 -0.4429 1.6515 H 1 UNK 0.0236
58 H12 8.1027 0.4993 2.8435 H 1 UNK 0.0236
59 H13 3.3164 -1.5500 -4.3606 H 1 UNK 0.0290
60 H14 4.7249 -1.4253 -3.3343 H 1 UNK 0.0290
61 H15 3.8458 0.0143 -3.7901 H 1 UNK 0.0290
62 H16 0.6767 0.8952 -1.3441 H 1 UNK 0.0643
63 H17 2.5490 0.4821 2.3934 H 1 UNK 0.0621
64 H18 -0.1618 -3.4292 -2.9125 H 1 UNK 0.0290
65 H19 -1.1883 -2.7125 -1.6936 H 1 UNK 0.0290
66 H20 -0.1928 -4.0924 -1.2962 H 1 UNK 0.0290
67 H21 1.6709 2.6423 3.0740 H 1 UNK 0.0618
68 H22 0.2951 3.9284 1.5433 H 1 UNK 0.0640
69 H23 -1.2084 -1.5059 2.9986 H 1 UNK 0.0713
70 H24 -2.1326 -2.5657 1.9615 H 1 UNK 0.0713
71 H25 -3.5475 -0.7743 2.8204 H 1 UNK 0.0497
72 H26 -2.4480 0.4176 2.1595 H 1 UNK 0.0497
73 H27 -3.2114 -0.1283 -1.2217 H 1 UNK 0.0513
74 H28 -2.2391 0.7529 -0.0416 H 1 UNK 0.0513
75 H29 -3.5228 -2.4603 -1.1386 H 1 UNK 0.0636
76 H30 -5.7892 -1.0093 2.0944 H 1 UNK 0.0636
77 H31 -5.4744 0.5735 -1.6810 H 1 UNK 0.0621
78 H32 -3.1131 2.6667 1.0893 H 1 UNK 0.0621
79 H33 -5.2176 -4.1388 -1.5717 H 1 UNK 0.0618
80 H34 -7.4823 -2.6893 1.6591 H 1 UNK 0.0618
81 H35 -7.1976 -4.2546 -0.1734 H 1 UNK 0.0618
82 H36 -7.0596 2.4158 -1.7253 H 1 UNK 0.0618
83 H37 -4.6962 4.5107 1.0485 H 1 UNK 0.0618
84 H38 -6.6690 4.3831 -0.3592 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 4 2
4 1 15 1
5 2 13 1
6 3 14 1
7 5 24 1
8 5 31 1
9 6 24 2
10 7 11 1
11 8 11 2
12 9 19 1
13 9 22 1
14 10 32 1
15 10 33 1
16 10 34 1
17 11 28 1
18 12 13 1
19 12 14 1
20 12 17 1
21 12 18 1
22 15 16 1
23 15 19 2
24 16 20 1
25 16 21 1
26 19 23 1
27 20 22 2
28 20 24 1
29 21 25 ar
30 21 26 ar
31 22 27 1
32 25 28 ar
33 26 29 ar
34 28 30 ar
35 29 30 ar
36 31 32 1
37 33 35 1
38 34 36 ar
39 34 37 ar
40 35 38 ar
41 35 39 ar
42 36 40 ar
43 37 41 ar
44 38 43 ar
45 39 44 ar
46 40 42 ar
47 41 42 ar
48 43 45 ar
49 44 45 ar
50 7 46 1
51 9 47 1
52 13 48 1
53 13 49 1
54 14 50 1
55 14 51 1
56 16 52 1
57 17 53 1
58 17 54 1
59 17 55 1
60 18 56 1
61 18 57 1
62 18 58 1
63 23 59 1
64 23 60 1
65 23 61 1
66 25 62 1
67 26 63 1
68 27 64 1
69 27 65 1
70 27 66 1
71 29 67 1
72 30 68 1
73 31 69 1
74 31 70 1
75 32 71 1
76 32 72 1
77 33 73 1
78 33 74 1
79 36 75 1
80 37 76 1
81 38 77 1
82 39 78 1
83 40 79 1
84 41 80 1
85 42 81 1
86 43 82 1
87 44 83 1
88 45 84 1
@<TRIPOS>MOLECULE
FDBD01760
66 67 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.4375 -2.6678 -0.9238 O.3 1 UNK -0.4616
2 O1 0.3741 2.4324 -0.3017 O.3 1 UNK -0.4616
3 O2 4.4152 0.0467 0.2321 O.3 1 UNK -0.4558
4 O3 -3.4529 -2.6725 0.2154 O.2 1 UNK -0.2452
5 O4 -1.2751 3.4312 0.9798 O.2 1 UNK -0.2452
6 O5 3.1811 -1.4805 -0.9852 O.2 1 UNK -0.2456
7 N -3.6791 1.1514 -1.8466 N.pl3 1 UNK -0.3207
8 C -1.5156 0.1897 -0.2938 C.3 1 UNK 0.0512
9 C1 -2.6315 -0.7113 -0.8318 C.2 1 UNK 0.0652
10 C2 -1.7804 1.6809 -0.5364 C.2 1 UNK 0.0652
11 C3 -1.3159 -0.0625 1.1732 C.ar 1 UNK -0.0279
12 C4 -3.6300 -0.2097 -1.5929 C.2 1 UNK 0.0157
13 C5 -2.8186 2.0914 -1.3003 C.2 1 UNK 0.0157
14 C6 -0.1083 -0.5535 1.6700 C.ar 1 UNK -0.0207
15 C7 -2.3714 0.2050 2.0451 C.ar 1 UNK -0.0571
16 C8 -2.5817 -2.1287 -0.4380 C.2 1 UNK 0.3375
17 C9 -0.8879 2.6283 0.1510 C.2 1 UNK 0.3375
18 C10 -4.7416 -1.0119 -2.2135 C.3 1 UNK -0.0260
19 C11 -3.1459 3.5213 -1.6362 C.3 1 UNK -0.0260
20 C12 0.0437 -0.7765 3.0386 C.ar 1 UNK -0.0543
21 C13 -2.2193 -0.0179 3.4137 C.ar 1 UNK -0.0614
22 C14 1.0126 -0.8429 0.7855 C.2 1 UNK -0.0476
23 C15 -1.0119 -0.5087 3.9103 C.ar 1 UNK -0.0612
24 C16 5.5568 -0.1985 -0.5961 C.3 1 UNK 0.1055
25 C17 2.2372 -0.2809 0.8722 C.2 1 UNK 0.0231
26 C18 6.6901 0.6931 -0.0932 C.3 1 UNK -0.0254
27 C19 5.1955 0.1534 -2.0385 C.3 1 UNK -0.0254
28 C20 5.9386 -1.6729 -0.4743 C.3 1 UNK -0.0254
29 C21 -1.2434 -4.0533 -0.6219 C.3 1 UNK 0.0900
30 C22 1.3661 3.2859 0.2782 C.3 1 UNK 0.0900
31 C23 3.3006 -0.6671 -0.0828 C.2 1 UNK 0.3324
32 C24 0.0671 -4.5109 -1.2260 C.3 1 UNK -0.0306
33 C25 2.4694 3.5172 -0.7324 C.3 1 UNK -0.0306
34 H -4.3771 1.4754 -2.4606 H 1 UNK 0.1516
35 H1 -0.6268 -0.0603 -0.8346 H 1 UNK 0.0452
36 H2 -3.2649 0.5678 1.6776 H 1 UNK 0.0621
37 H3 -5.3891 -0.3597 -2.7615 H 1 UNK 0.0290
38 H4 -5.2990 -1.5039 -1.4440 H 1 UNK 0.0290
39 H5 -4.3271 -1.7425 -2.8763 H 1 UNK 0.0290
40 H6 -4.0182 3.5516 -2.2551 H 1 UNK 0.0290
41 H7 -2.3227 3.9624 -2.1583 H 1 UNK 0.0290
42 H8 -3.3295 4.0666 -0.7340 H 1 UNK 0.0290
43 H9 0.9371 -1.1396 3.4062 H 1 UNK 0.0624
44 H10 -3.0001 0.1803 4.0587 H 1 UNK 0.0618
45 H11 0.8584 -1.5321 0.0330 H 1 UNK 0.0626
46 H12 -0.8995 -0.6738 4.9228 H 1 UNK 0.0618
47 H13 2.4323 0.4189 1.6052 H 1 UNK 0.0689
48 H14 6.4042 1.7200 -0.1865 H 1 UNK 0.0268
49 H15 7.5701 0.5136 -0.6749 H 1 UNK 0.0268
50 H16 6.8901 0.4704 0.9341 H 1 UNK 0.0268
51 H17 4.9324 1.1888 -2.0978 H 1 UNK 0.0268
52 H18 4.3659 -0.4441 -2.3543 H 1 UNK 0.0268
53 H19 6.0352 -0.0382 -2.6734 H 1 UNK 0.0268
54 H20 6.1868 -1.8942 0.5427 H 1 UNK 0.0268
55 H21 6.7828 -1.8756 -1.0997 H 1 UNK 0.0268
56 H22 5.1135 -2.2815 -0.7806 H 1 UNK 0.0268
57 H23 -2.0477 -4.6263 -1.0339 H 1 UNK 0.0695
58 H24 -1.2204 -4.1922 0.4388 H 1 UNK 0.0695
59 H25 1.7721 2.8215 1.1525 H 1 UNK 0.0695
60 H26 0.9236 4.2213 0.5506 H 1 UNK 0.0695
61 H27 0.0395 -4.3702 -2.2863 H 1 UNK 0.0262
62 H28 0.2178 -5.5475 -1.0076 H 1 UNK 0.0262
63 H29 0.8703 -3.9385 -0.8111 H 1 UNK 0.0262
64 H30 2.9088 2.5795 -1.0017 H 1 UNK 0.0262
65 H31 3.2173 4.1519 -0.3049 H 1 UNK 0.0262
66 H32 2.0619 3.9838 -1.6048 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 16 1
2 1 29 1
3 2 17 1
4 2 30 1
5 3 24 1
6 3 31 1
7 4 16 2
8 5 17 2
9 6 31 2
10 7 12 1
11 7 13 1
12 8 9 1
13 8 10 1
14 8 11 1
15 9 12 2
16 9 16 1
17 10 13 2
18 10 17 1
19 11 14 ar
20 11 15 ar
21 12 18 1
22 13 19 1
23 14 20 ar
24 14 22 1
25 15 21 ar
26 20 23 ar
27 21 23 ar
28 22 25 2
29 24 26 1
30 24 27 1
31 24 28 1
32 25 31 1
33 29 32 1
34 30 33 1
35 7 34 1
36 8 35 1
37 15 36 1
38 18 37 1
39 18 38 1
40 18 39 1
41 19 40 1
42 19 41 1
43 19 42 1
44 20 43 1
45 21 44 1
46 22 45 1
47 23 46 1
48 25 47 1
49 26 48 1
50 26 49 1
51 26 50 1
52 27 51 1
53 27 52 1
54 27 53 1
55 28 54 1
56 28 55 1
57 28 56 1
58 29 57 1
59 29 58 1
60 30 59 1
61 30 60 1
62 32 61 1
63 32 62 1
64 32 63 1
65 33 64 1
66 33 65 1
67 33 66 1
@<TRIPOS>MOLECULE
FDBD01761
54 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.8885 -2.3401 1.3647 Cl 1 UNK -0.0832
2 O -3.1997 1.1304 -0.2762 O.3 1 UNK -0.3687
3 O1 -1.9531 -1.3498 0.8935 O.3 1 UNK -0.4616
4 O2 3.8109 1.1727 1.1042 O.3 1 UNK -0.4646
5 O3 -0.5022 -1.2915 2.6965 O.2 1 UNK -0.2452
6 O4 3.8338 1.6789 -1.1547 O.2 1 UNK -0.2452
7 N -0.3379 2.4265 -0.0037 N.pl3 1 UNK -0.3187
8 N1 -6.7643 0.9852 -1.1844 N.4 1 UNK 0.2202
9 C 1.1876 0.1024 0.5493 C.3 1 UNK 0.0521
10 C1 -0.2980 0.2384 0.8978 C.2 1 UNK 0.0677
11 C2 1.7983 1.4076 0.0289 C.2 1 UNK 0.0652
12 C3 -0.9903 1.3587 0.5913 C.2 1 UNK 0.0448
13 C4 1.0255 2.4831 -0.2445 C.2 1 UNK 0.0157
14 C5 1.3797 -0.9918 -0.4609 C.ar 1 UNK -0.0168
15 C6 -2.4585 1.5720 0.8437 C.3 1 UNK 0.0863
16 C7 -0.9092 -0.8874 1.6230 C.2 1 UNK 0.3376
17 C8 1.5171 3.7911 -0.8034 C.3 1 UNK -0.0260
18 C9 3.2637 1.4420 -0.1057 C.2 1 UNK 0.3373
19 C10 2.1337 -2.1295 -0.1733 C.ar 1 UNK 0.0450
20 C11 0.7816 -0.8499 -1.7131 C.ar 1 UNK -0.0563
21 C12 2.2894 -3.1253 -1.1377 C.ar 1 UNK -0.0431
22 C13 0.9374 -1.8457 -2.6774 C.ar 1 UNK -0.0614
23 C14 1.6913 -2.9832 -2.3898 C.ar 1 UNK -0.0604
24 C15 -4.5998 1.3102 -0.0887 C.3 1 UNK 0.0878
25 C16 -2.6559 -2.4541 1.4725 C.3 1 UNK 0.0900
26 C17 -5.3249 0.8359 -1.3379 C.3 1 UNK -0.0114
27 C18 5.2419 1.1704 1.1361 C.3 1 UNK 0.0820
28 C19 -3.7866 -2.8571 0.5500 C.3 1 UNK -0.0306
29 H -0.8822 3.2007 -0.2749 H 1 UNK 0.1516
30 H1 -7.2319 0.6622 -2.0314 H 1 UNK 0.1995
31 H2 -6.9892 1.9673 -1.0254 H 1 UNK 0.1995
32 H3 -7.0807 0.4308 -0.3888 H 1 UNK 0.1995
33 H4 1.6997 -0.1425 1.4563 H 1 UNK 0.0452
34 H5 -2.7556 1.0172 1.7090 H 1 UNK 0.0623
35 H6 -2.6443 2.6132 1.0055 H 1 UNK 0.0623
36 H7 0.6917 4.4620 -0.9197 H 1 UNK 0.0290
37 H8 1.9763 3.6223 -1.7550 H 1 UNK 0.0290
38 H9 2.2328 4.2190 -0.1329 H 1 UNK 0.0290
39 H10 0.2238 -0.0081 -1.9261 H 1 UNK 0.0621
40 H11 2.8471 -3.9671 -0.9248 H 1 UNK 0.0632
41 H12 0.4948 -1.7407 -3.6037 H 1 UNK 0.0618
42 H13 1.8067 -3.7198 -3.1033 H 1 UNK 0.0618
43 H14 -4.8104 2.3459 0.0783 H 1 UNK 0.0613
44 H15 -4.9289 0.7468 0.7593 H 1 UNK 0.0613
45 H16 -3.0537 -2.1673 2.4235 H 1 UNK 0.0695
46 H17 -1.9869 -3.2785 1.6058 H 1 UNK 0.0695
47 H18 -4.9988 1.4167 -2.1753 H 1 UNK 0.0836
48 H19 -5.1008 -0.1986 -1.4941 H 1 UNK 0.0836
49 H20 5.5762 0.9492 2.1282 H 1 UNK 0.0661
50 H21 5.6067 2.1326 0.8430 H 1 UNK 0.0661
51 H22 5.6125 0.4276 0.4609 H 1 UNK 0.0661
52 H23 -4.4527 -2.0299 0.4197 H 1 UNK 0.0262
53 H24 -4.3197 -3.6804 0.9777 H 1 UNK 0.0262
54 H25 -3.3866 -3.1459 -0.3995 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 19 1
2 2 15 1
3 2 24 1
4 3 16 1
5 3 25 1
6 4 18 1
7 4 27 1
8 5 16 2
9 6 18 2
10 7 12 1
11 7 13 1
12 8 26 1
13 9 10 1
14 9 11 1
15 9 14 1
16 10 12 2
17 10 16 1
18 11 13 2
19 11 18 1
20 12 15 1
21 13 17 1
22 14 19 ar
23 14 20 ar
24 19 21 ar
25 20 22 ar
26 21 23 ar
27 22 23 ar
28 24 26 1
29 25 28 1
30 7 29 1
31 8 30 1
32 8 31 1
33 8 32 1
34 9 33 1
35 15 34 1
36 15 35 1
37 17 36 1
38 17 37 1
39 17 38 1
40 20 39 1
41 21 40 1
42 22 41 1
43 23 42 1
44 24 43 1
45 24 44 1
46 25 45 1
47 25 46 1
48 26 47 1
49 26 48 1
50 27 49 1
51 27 50 1
52 27 51 1
53 28 52 1
54 28 53 1
55 28 54 1
@<TRIPOS>MOLECULE
FDBD01762
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -1.4356 -3.1556 -0.0540 Cl 1 UNK -0.0583
2 O 0.2827 1.6323 0.3839 O.3 1 UNK -0.4774
3 N 3.1042 -0.8299 0.7485 N.pl3 1 UNK -0.2350
4 N1 0.8317 -1.1141 0.3453 N.pl3 1 UNK -0.1993
5 N2 2.2083 0.3039 -1.0013 N.2 1 UNK -0.1140
6 N3 -1.9724 1.2575 0.0513 N.ar 1 UNK -0.1954
7 N4 -2.8239 -0.9871 -0.1592 N.ar 1 UNK -0.2173
8 C 4.2584 -0.1390 0.2599 C.3 1 UNK 0.0920
9 C1 3.6650 0.6296 -0.9277 C.3 1 UNK 0.1328
10 C2 2.0107 -0.5278 -0.0065 C.cat 1 UNK 0.3696
11 C3 -0.4688 -0.6192 0.1843 C.ar 1 UNK 0.1907
12 C4 -0.7375 0.7351 0.2022 C.ar 1 UNK 0.2570
13 C5 -1.5629 -1.4405 -0.0018 C.ar 1 UNK 0.1727
14 C6 -2.9547 0.3528 -0.1225 C.ar 1 UNK 0.1316
15 C7 -4.3344 0.8919 -0.2931 C.3 1 UNK -0.0044
16 C8 -0.0707 3.0101 0.3906 C.3 1 UNK 0.0805
17 H 3.1007 -1.4386 1.5223 H 1 UNK 0.2445
18 H1 0.9034 -2.0006 0.7674 H 1 UNK 0.2514
19 H2 5.0196 -0.8216 -0.0557 H 1 UNK 0.0665
20 H3 4.7401 0.4804 0.9873 H 1 UNK 0.0665
21 H4 3.7958 1.6816 -0.7823 H 1 UNK 0.0723
22 H5 4.1565 0.3507 -1.8363 H 1 UNK 0.0723
23 H6 -4.3082 1.9605 -0.2456 H 1 UNK 0.0308
24 H7 -4.9633 0.5156 0.4865 H 1 UNK 0.0308
25 H8 -4.7218 0.5865 -1.2426 H 1 UNK 0.0308
26 H9 0.8076 3.6029 0.5396 H 1 UNK 0.0660
27 H10 -0.7653 3.1963 1.1829 H 1 UNK 0.0660
28 H11 -0.5202 3.2676 -0.5457 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 13 1
2 2 12 1
3 2 16 1
4 3 8 1
5 3 10 1
6 4 10 1
7 4 11 1
8 5 9 1
9 5 10 2
10 6 12 ar
11 6 14 ar
12 7 13 ar
13 7 14 ar
14 8 9 1
15 11 12 ar
16 11 13 ar
17 14 15 1
18 3 17 1
19 4 18 1
20 8 19 1
21 8 20 1
22 9 21 1
23 9 22 1
24 15 23 1
25 15 24 1
26 15 25 1
27 16 26 1
28 16 27 1
29 16 28 1
@<TRIPOS>MOLECULE
FDBD01763
18 18 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.0535 1.2563 -0.0014 O.2 1 UNK -0.2687
2 N -3.0326 -0.4364 0.0782 N.pl3 1 UNK -0.2661
3 N1 -0.8340 -1.3574 0.0185 N.ar 1 UNK -0.1324
4 N2 0.5159 -1.1936 -0.0062 N.ar 1 UNK -0.1428
5 N3 -3.8887 0.6087 -0.1677 N.3 1 UNK -0.2553
6 N4 3.2070 -1.0311 -0.0586 N.am 1 UNK -0.3240
7 C -1.6287 -0.2666 0.0528 C.ar 1 UNK 0.1546
8 C1 1.0273 0.0557 0.0045 C.ar 1 UNK 0.1475
9 C2 -1.1340 1.0220 0.0644 C.ar 1 UNK -0.0167
10 C3 0.2395 1.1887 0.0395 C.ar 1 UNK -0.0261
11 C4 2.4749 0.1539 -0.0239 C.2 1 UNK 0.2616
12 H -3.4052 -1.3257 0.2771 H 1 UNK 0.1675
13 H1 -3.3488 1.4536 -0.3549 H 1 UNK 0.1404
14 H2 -4.4843 0.7592 0.6466 H 1 UNK 0.1404
15 H3 4.1909 -1.0015 -0.0785 H 1 UNK 0.1453
16 H4 2.7404 -1.8980 -0.0632 H 1 UNK 0.1453
17 H5 -1.7685 1.8355 0.0908 H 1 UNK 0.0653
18 H6 0.6616 2.1304 0.0469 H 1 UNK 0.0642
@<TRIPOS>BOND
1 1 11 2
2 2 5 1
3 2 7 1
4 3 4 ar
5 3 7 ar
6 4 8 ar
7 6 11 am
8 7 9 ar
9 8 10 ar
10 8 11 1
11 9 10 ar
12 2 12 1
13 5 13 1
14 5 14 1
15 6 15 1
16 6 16 1
17 9 17 1
18 10 18 1
@<TRIPOS>MOLECULE
FDBD01764
45 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -0.4596 -1.1169 0.1121 N.4 1 UNK 0.2476
2 N1 -3.2225 -1.0767 -0.4213 N.4 1 UNK 0.2369
3 C -2.6405 0.0969 0.2422 C.3 1 UNK 0.0216
4 C1 -1.1590 0.0476 0.1699 C.3 1 UNK 0.0266
5 C2 -0.2908 1.1067 0.0840 C.3 1 UNK 0.0153
6 C3 -3.1001 1.4317 -0.3825 C.3 1 UNK -0.0044
7 C4 -0.7748 2.5121 -0.0264 C.3 1 UNK -0.0443
8 C5 -2.3007 2.6163 0.2149 C.3 1 UNK -0.0473
9 C6 -1.1250 -2.3980 -0.0516 C.3 1 UNK 0.0099
10 C7 1.0231 0.5531 0.0536 C.3 1 UNK 0.0104
11 C8 0.8885 -0.8474 0.0723 C.3 1 UNK -0.0168
12 C9 -2.6497 -2.3084 0.1517 C.3 1 UNK 0.0080
13 C10 2.3171 1.1079 -0.0188 C.3 1 UNK -0.0421
14 C11 1.9979 -1.7032 0.0235 C.3 1 UNK -0.0091
15 C12 3.4281 0.2585 -0.0579 C.3 1 UNK -0.0432
16 C13 3.2686 -1.1246 -0.0367 C.3 1 UNK -0.0454
17 C14 4.7993 0.8444 -0.1286 C.3 1 UNK -0.0624
18 H -0.4998 -1.9983 0.6239 H 1 UNK 0.2044
19 H1 -3.0153 -1.0391 -1.4193 H 1 UNK 0.2021
20 H2 -4.2327 -1.0773 -0.2803 H 1 UNK 0.2021
21 H3 -2.9812 0.0608 1.2559 H 1 UNK 0.0907
22 H4 -2.1112 0.3765 0.5306 H 1 UNK 0.0911
23 H5 -0.1172 2.1507 0.2416 H 1 UNK 0.0362
24 H6 -4.1416 1.5736 -0.1823 H 1 UNK 0.0322
25 H7 -2.9278 1.3963 -1.4379 H 1 UNK 0.0322
26 H8 -0.5536 2.8784 -1.0071 H 1 UNK 0.0270
27 H9 -0.2795 3.0939 0.7227 H 1 UNK 0.0270
28 H10 -2.4760 2.6460 1.2700 H 1 UNK 0.0267
29 H11 -2.6383 3.5049 -0.2763 H 1 UNK 0.0267
30 H12 -0.7244 -3.0853 0.6639 H 1 UNK 0.0868
31 H13 -0.9522 -2.7251 -1.0556 H 1 UNK 0.0868
32 H14 1.4724 1.5212 0.1295 H 1 UNK 0.0360
33 H15 1.3600 -1.8030 0.1692 H 1 UNK 0.0854
34 H16 -3.1092 -3.1522 -0.3192 H 1 UNK 0.0867
35 H17 -2.8379 -2.2960 1.2050 H 1 UNK 0.0867
36 H18 2.4352 1.7360 0.8394 H 1 UNK 0.0273
37 H19 2.3326 1.5872 -0.9753 H 1 UNK 0.0273
38 H20 1.8870 -2.3193 -0.8443 H 1 UNK 0.0320
39 H21 1.9815 -2.2171 0.9619 H 1 UNK 0.0320
40 H22 2.5789 -0.2839 0.3021 H 1 UNK 0.0298
41 H23 3.7304 -1.4974 -0.9270 H 1 UNK 0.0270
42 H24 3.6946 -1.3954 0.9068 H 1 UNK 0.0270
43 H25 4.9029 1.4011 -1.0365 H 1 UNK 0.0232
44 H26 5.5247 0.0581 -0.1076 H 1 UNK 0.0232
45 H27 4.9532 1.4940 0.7076 H 1 UNK 0.0232
@<TRIPOS>BOND
1 1 4 1
2 1 9 1
3 1 11 1
4 2 3 1
5 2 12 1
6 3 4 1
7 3 6 1
8 4 5 1
9 5 7 1
10 5 10 1
11 6 8 1
12 7 8 1
13 9 12 1
14 10 11 1
15 10 13 1
16 11 14 1
17 13 15 1
18 14 16 1
19 15 16 1
20 15 17 1
21 1 18 1
22 2 19 1
23 2 20 1
24 3 21 1
25 4 22 1
26 5 23 1
27 6 24 1
28 6 25 1
29 7 26 1
30 7 27 1
31 8 28 1
32 8 29 1
33 9 30 1
34 9 31 1
35 10 32 1
36 11 33 1
37 12 34 1
38 12 35 1
39 13 36 1
40 13 37 1
41 14 38 1
42 14 39 1
43 15 40 1
44 16 41 1
45 16 42 1
46 17 43 1
47 17 44 1
48 17 45 1
@<TRIPOS>MOLECULE
FDBD01765
28 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.6922 -0.7025 0.5204 O.3 1 UNK -0.4428
2 O1 -4.5760 0.8829 -0.8709 O.3 1 UNK -0.3913
3 O2 -1.2429 -2.3755 0.0260 O.2 1 UNK -0.2259
4 N -0.5176 -0.1400 0.3003 N.am 1 UNK -0.2337
5 C -2.6488 0.7313 0.5330 C.3 1 UNK 0.1436
6 C1 -1.1844 1.0606 0.7280 C.3 1 UNK 0.0623
7 C2 0.8886 -0.2066 0.0843 C.ar 1 UNK 0.0398
8 C3 -3.2108 1.2517 -0.7829 C.3 1 UNK 0.0828
9 C4 -1.4333 -1.1876 0.2454 C.2 1 UNK 0.4077
10 C5 1.6716 0.9480 0.1783 C.ar 1 UNK -0.0372
11 C6 1.4959 -1.4280 -0.2229 C.ar 1 UNK -0.0401
12 C7 3.0487 0.8819 -0.0332 C.ar 1 UNK -0.0487
13 C8 2.8731 -1.4940 -0.4341 C.ar 1 UNK -0.0598
14 C9 3.6495 -0.3390 -0.3395 C.ar 1 UNK -0.0587
15 C10 3.8786 2.1168 0.0678 C.3 1 UNK -0.0397
16 H -4.9459 1.2092 -1.7061 H 1 UNK 0.2096
17 H1 -3.2364 1.1865 1.3027 H 1 UNK 0.0774
18 H2 -0.8953 1.8957 0.1247 H 1 UNK 0.0507
19 H3 -0.9468 1.3368 1.7341 H 1 UNK 0.0507
20 H4 -3.1229 2.3176 -0.8156 H 1 UNK 0.0594
21 H5 -2.6662 0.8328 -1.6032 H 1 UNK 0.0594
22 H6 1.2290 1.8523 0.4050 H 1 UNK 0.0639
23 H7 0.9232 -2.2836 -0.2936 H 1 UNK 0.0636
24 H8 3.3177 -2.3974 -0.6604 H 1 UNK 0.0618
25 H9 4.6684 -0.3878 -0.4961 H 1 UNK 0.0620
26 H10 3.2512 2.9495 0.3083 H 1 UNK 0.0278
27 H11 4.3664 2.2962 -0.8675 H 1 UNK 0.0278
28 H12 4.6137 1.9908 0.8350 H 1 UNK 0.0278
@<TRIPOS>BOND
1 1 5 1
2 1 9 1
3 2 8 1
4 3 9 2
5 4 6 1
6 4 7 1
7 4 9 am
8 5 6 1
9 5 8 1
10 7 10 ar
11 7 11 ar
12 10 12 ar
13 11 13 ar
14 12 14 ar
15 12 15 1
16 13 14 ar
17 2 16 1
18 5 17 1
19 6 18 1
20 6 19 1
21 8 20 1
22 8 21 1
23 10 22 1
24 11 23 1
25 13 24 1
26 14 25 1
27 15 26 1
28 15 27 1
29 15 28 1
@<TRIPOS>MOLECULE
FDBD01766
23 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 2.1760 -2.3572 0.1560 F 1 UNK -0.1884
2 O -2.1345 -0.6788 -1.0254 O.3 1 UNK -0.3200
3 O1 0.1642 2.6476 -0.2313 O.2 1 UNK -0.1526
4 O2 3.7922 -0.1715 0.2052 O.2 1 UNK -0.2110
5 N -0.2101 0.3426 -0.1653 N.am 1 UNK -0.0468
6 N1 1.9693 1.2441 -0.0131 N.am 1 UNK -0.0464
7 C -1.6333 0.4504 -0.2941 C.3 1 UNK 0.2683
8 C1 -2.3490 0.4618 1.0443 C.3 1 UNK 0.0390
9 C2 -3.6722 -0.1703 0.6946 C.3 1 UNK -0.0207
10 C3 -3.2561 -1.2194 -0.3128 C.3 1 UNK 0.0546
11 C4 0.5944 1.4954 -0.1440 C.2 1 UNK 0.6666
12 C5 0.3326 -0.9223 -0.0647 C.2 1 UNK 0.2215
13 C6 1.6426 -1.1260 0.0581 C.2 1 UNK 0.2992
14 C7 2.5838 0.0037 0.0927 C.2 1 UNK 0.4555
15 H 2.5606 2.0311 0.0057 H 1 UNK 0.4575
16 H1 -1.8203 1.3769 -0.7955 H 1 UNK 0.1410
17 H2 -2.4784 1.4598 1.4080 H 1 UNK 0.0357
18 H3 -1.8190 -0.0468 1.8224 H 1 UNK 0.0357
19 H4 -4.3422 0.5424 0.2610 H 1 UNK 0.0290
20 H5 -4.2011 -0.5639 1.5374 H 1 UNK 0.0290
21 H6 -2.9752 -2.1221 0.1884 H 1 UNK 0.0562
22 H7 -4.0595 -1.4561 -0.9787 H 1 UNK 0.0562
23 H8 -0.2987 -1.7384 -0.0854 H 1 UNK 0.1408
@<TRIPOS>BOND
1 1 13 1
2 2 7 1
3 2 10 1
4 3 11 2
5 4 14 2
6 5 7 1
7 5 11 am
8 5 12 1
9 6 11 am
10 6 14 am
11 7 8 1
12 8 9 1
13 9 10 1
14 12 13 2
15 13 14 1
16 6 15 1
17 7 16 1
18 8 17 1
19 8 18 1
20 9 19 1
21 9 20 1
22 10 21 1
23 10 22 1
24 12 23 1
@<TRIPOS>MOLECULE
FDBD01767
13 13 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 2.7971 -0.8660 0.0000 Cl 1 UNK -0.0736
2 O 1.5807 1.8631 0.0001 O.2 1 UNK -0.5048
3 O1 -2.8694 0.2744 0.0001 O.2 1 UNK -0.2147
4 N -1.1354 -1.2522 0.0000 N.am 1 UNK -0.1497
5 C 0.6414 0.8526 0.0000 C.2 1 UNK 0.1505
6 C1 1.1081 -0.5200 0.0001 C.2 1 UNK 0.1451
7 C2 -0.6687 1.1370 -0.0001 C.2 1 UNK 0.0956
8 C3 0.2123 -1.5160 0.0000 C.2 1 UNK 0.1879
9 C4 -1.6663 0.0272 0.0000 C.2 1 UNK 0.4101
10 H 2.4940 1.6538 0.0002 H 1 UNK 0.2922
11 H1 -1.7586 -2.0144 0.0000 H 1 UNK 0.4469
12 H2 -0.9859 2.1190 -0.0002 H 1 UNK 0.0758
13 H3 0.5394 -2.4948 -0.0001 H 1 UNK 0.1386
@<TRIPOS>BOND
1 1 6 1
2 2 5 1
3 3 9 2
4 4 8 1
5 4 9 am
6 5 6 1
7 5 7 2
8 6 8 2
9 7 9 1
10 2 10 1
11 4 11 1
12 7 12 1
13 8 13 1
@<TRIPOS>MOLECULE
FDBD01768
46 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.2032 0.6059 -2.6901 O.2 1 UNK -0.2747
2 N -3.1749 0.2159 0.2289 N.4 1 UNK -0.1854
3 N1 0.7163 -1.5958 -2.3904 N.am 1 UNK -0.3283
4 N2 -5.1681 -0.7064 0.4049 N.4 1 UNK -0.3072
5 C 0.6796 -0.1322 -0.3831 C.3 1 UNK 0.1021
6 C1 -0.7737 -0.4206 0.1656 C.3 1 UNK 0.0290
7 C2 -1.8612 0.5579 -0.3154 C.3 1 UNK 0.1538
8 C3 1.2003 1.2869 -0.0190 C.3 1 UNK -0.0279
9 C4 1.7023 -1.1515 0.2008 C.3 1 UNK -0.0279
10 C5 0.5312 -0.3058 -1.9306 C.2 1 UNK 0.2256
11 C6 2.0380 1.9012 -0.9035 C.3 1 UNK -0.0573
12 C7 2.9897 -1.0774 -0.2407 C.3 1 UNK -0.0573
13 C8 0.7870 1.8303 1.1623 C.3 1 UNK -0.0573
14 C9 1.2443 -2.0517 1.1162 C.3 1 UNK -0.0573
15 C10 -4.0883 -0.6102 -0.3387 C.3 1 UNK 0.2550
16 C11 -3.6780 0.6834 1.3977 C.3 1 UNK 0.1888
17 C12 2.5049 3.1744 -0.5770 C.3 1 UNK -0.0615
18 C13 3.9058 -1.9900 0.2822 C.3 1 UNK -0.0615
19 C14 1.2540 3.1036 1.4886 C.3 1 UNK -0.0615
20 C15 2.1605 -2.9642 1.6393 C.3 1 UNK -0.0615
21 C16 2.1129 3.7756 0.6189 C.3 1 UNK -0.0617
22 C17 3.4913 -2.9334 1.2223 C.3 1 UNK -0.0617
23 C18 -4.9190 0.0981 1.4886 C.3 1 UNK 0.0705
24 C19 -3.8583 -1.2940 -1.6279 C.3 1 UNK 0.0386
25 H 0.6402 -1.7912 -3.3523 H 1 UNK 0.1450
26 H1 0.9242 -2.3194 -1.7560 H 1 UNK 0.1450
27 H2 -5.9768 -1.2381 0.2243 H 1 UNK 0.1707
28 H3 -0.7388 -0.3778 1.2342 H 1 UNK 0.0343
29 H4 -1.0496 -1.3821 -0.2144 H 1 UNK 0.0343
30 H5 -1.6019 1.5470 -0.0001 H 1 UNK 0.1031
31 H6 -1.9160 0.4978 -1.3823 H 1 UNK 0.1031
32 H7 2.3165 1.4399 -1.7836 H 1 UNK 0.0621
33 H8 3.2763 -0.3715 -0.9368 H 1 UNK 0.0621
34 H9 0.1510 1.3171 1.7925 H 1 UNK 0.0621
35 H10 0.2555 -2.0579 1.4115 H 1 UNK 0.0621
36 H11 -3.2317 1.3305 2.0663 H 1 UNK 0.1392
37 H12 3.1404 3.6716 -1.2204 H 1 UNK 0.0618
38 H13 4.8903 -1.9672 -0.0265 H 1 UNK 0.0618
39 H14 0.9640 3.5485 2.3735 H 1 UNK 0.0618
40 H15 1.8538 -3.6621 2.3349 H 1 UNK 0.0618
41 H16 2.4583 4.7176 0.8603 H 1 UNK 0.0618
42 H17 4.1691 -3.6085 1.6093 H 1 UNK 0.0618
43 H18 -5.5772 0.2447 2.2698 H 1 UNK 0.0869
44 H19 -2.8927 -1.0287 -2.0050 H 1 UNK 0.0353
45 H20 -4.6094 -0.9954 -2.3290 H 1 UNK 0.0353
46 H21 -3.9061 -2.3531 -1.4834 H 1 UNK 0.0353
@<TRIPOS>BOND
1 1 10 2
2 2 7 1
3 2 15 1
4 2 16 1
5 3 10 am
6 4 15 1
7 4 23 1
8 5 6 1
9 5 8 1
10 5 9 1
11 5 10 1
12 6 7 1
13 8 11 1
14 8 13 1
15 9 12 1
16 9 14 1
17 11 17 1
18 12 18 1
19 13 19 1
20 14 20 1
21 15 24 1
22 16 23 1
23 17 21 1
24 18 22 1
25 19 21 1
26 20 22 1
27 3 25 1
28 3 26 1
29 4 27 1
30 6 28 1
31 6 29 1
32 7 30 1
33 7 31 1
34 11 32 1
35 12 33 1
36 13 34 1
37 14 35 1
38 16 36 1
39 17 37 1
40 18 38 1
41 19 39 1
42 20 40 1
43 21 41 1
44 22 42 1
45 23 43 1
46 24 44 1
47 24 45 1
48 24 46 1
@<TRIPOS>MOLECULE
FDBD01769
693 700 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C 26.9473 -16.6944 0.5587 C.ar 1 UNK 0.0412
2 C1 25.8501 -15.6758 0.8534 C.3 1 UNK 0.0406
3 C2 24.6202 -15.9668 -0.0312 C.3 1 UNK 0.0586
4 C3 27.1117 -17.9477 1.1438 C.ar 1 UNK 0.0486
5 N 24.9977 -15.8757 -1.4491 N.4 1 UNK 0.2276
6 N1 27.9322 -16.5059 -0.3342 N.ar 1 UNK -0.3480
7 C4 28.7315 -17.5881 -0.3558 C.ar 1 UNK 0.0935
8 N2 28.2115 -18.4465 0.5459 N.ar 1 UNK -0.2440
9 O 23.6233 -14.1058 1.0518 O.2 1 UNK -0.2696
10 C5 23.4923 -15.0103 0.2418 C.2 1 UNK 0.2619
11 N3 22.3610 -15.2245 -0.4574 N.am 1 UNK -0.3021
12 N4 19.2162 -15.6496 -0.0803 N.am 1 UNK -0.3027
13 C6 20.0175 -14.9408 -0.8969 C.2 1 UNK 0.2308
14 O1 19.8082 -14.7806 -2.0885 O.2 1 UNK -0.2741
15 C7 21.2328 -14.3316 -0.2640 C.3 1 UNK 0.0883
16 C8 18.0456 -16.3052 -0.6351 C.3 1 UNK 0.0997
17 C9 16.8568 -15.3843 -0.6350 C.2 1 UNK 0.2338
18 N5 15.7155 -15.8829 -1.1495 N.am 1 UNK -0.3052
19 C10 17.7512 -17.5747 0.1871 C.3 1 UNK -0.0209
20 C11 20.1419 -18.3321 0.2160 C.2 1 UNK 0.0418
21 O2 20.9514 -17.9806 -0.6834 O.co2 1 UNK -0.5498
22 C12 18.7426 -18.6917 -0.1967 C.3 1 UNK -0.0111
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599 H256 15.5181 13.2518 3.2488 H 1 UNK 0.0281
600 H257 13.5508 12.6467 2.2094 H 1 UNK 0.0465
601 H258 12.6956 13.9148 2.9471 H 1 UNK 0.0465
602 H259 17.3444 13.9605 -2.2205 H 1 UNK 0.0597
603 H260 18.4616 15.9922 -2.8100 H 1 UNK 0.0288
604 H261 19.7584 15.3645 -1.8450 H 1 UNK 0.0288
605 H262 18.3639 17.7213 -1.3143 H 1 UNK 0.0281
606 H263 19.3476 16.8890 -0.1568 H 1 UNK 0.0281
607 H264 17.4365 16.4229 1.0497 H 1 UNK 0.0465
608 H265 16.4399 17.1390 -0.1243 H 1 UNK 0.0465
609 H266 19.9965 13.3899 -2.2597 H 1 UNK 0.1496
610 H267 20.5287 12.1155 0.3212 H 1 UNK 0.0618
611 H268 19.2413 10.4366 -0.9121 H 1 UNK 0.0580
612 H269 20.9053 9.9194 -0.7508 H 1 UNK 0.0580
613 H270 22.7053 10.8709 0.2184 H 1 UNK 0.1495
614 H271 19.7706 11.1894 -3.0406 H 1 UNK 0.2095
615 H272 26.9099 11.3986 -0.9706 H 1 UNK 0.1495
616 H273 24.1097 13.8485 -0.1359 H 1 UNK 0.0288
617 H274 24.9600 12.9102 1.0811 H 1 UNK 0.0288
618 H275 26.1709 14.6441 -0.6572 H 1 UNK 0.0268
619 H276 26.3855 13.1076 -1.4679 H 1 UNK 0.0268
620 H277 27.2986 12.1753 0.6710 H 1 UNK 0.0317
621 H278 27.2169 13.7815 1.3563 H 1 UNK 0.0317
622 H279 28.7974 14.6260 -0.2592 H 1 UNK 0.0813
623 H280 28.7504 13.1287 -1.1606 H 1 UNK 0.0813
624 H281 29.7298 13.4396 1.5814 H 1 UNK 0.1994
625 H282 30.6801 13.2524 0.2263 H 1 UNK 0.1994
626 H283 29.6840 12.0131 0.7226 H 1 UNK 0.1994
627 H284 24.5778 11.8706 -1.7134 H 1 UNK 0.0594
628 H285 29.5398 8.2578 0.5823 H 1 UNK 0.1495
629 H286 28.2417 10.3372 1.9515 H 1 UNK 0.0288
630 H287 26.5044 10.1091 1.9710 H 1 UNK 0.0288
631 H288 27.3186 7.5663 1.5155 H 1 UNK 0.0268
632 H289 27.0308 8.2098 3.1166 H 1 UNK 0.0268
633 H290 29.4003 8.7832 3.3388 H 1 UNK 0.0317
634 H291 29.7056 8.2162 1.7119 H 1 UNK 0.0317
635 H292 28.9759 5.9443 2.3888 H 1 UNK 0.0813
636 H293 28.7408 6.5201 4.0208 H 1 UNK 0.0813
637 H294 31.2716 6.5533 2.5472 H 1 UNK 0.1994
638 H295 30.8674 5.4826 3.7575 H 1 UNK 0.1994
639 H296 31.0479 7.1018 4.1040 H 1 UNK 0.1994
640 H297 27.0823 8.6718 -0.2257 H 1 UNK 0.0594
641 H298 33.5255 8.6600 -1.2036 H 1 UNK 0.1495
642 H299 31.0126 11.3335 0.0645 H 1 UNK 0.0288
643 H300 31.6978 10.3512 1.3556 H 1 UNK 0.0288
644 H301 33.1921 11.9434 -0.2380 H 1 UNK 0.0268
645 H302 33.2735 10.4466 -1.1321 H 1 UNK 0.0268
646 H303 33.9723 9.2773 0.9577 H 1 UNK 0.0317
647 H304 33.9746 10.8166 1.7868 H 1 UNK 0.0317
648 H305 35.6955 11.6584 0.2455 H 1 UNK 0.0813
649 H306 35.6786 10.1416 -0.6190 H 1 UNK 0.0813
650 H307 36.3804 10.4896 2.2035 H 1 UNK 0.1994
651 H308 37.4584 10.2280 0.9610 H 1 UNK 0.1994
652 H309 36.3657 9.0424 1.3789 H 1 UNK 0.1994
653 H310 31.2192 9.3636 -1.4498 H 1 UNK 0.0594
654 H311 36.1700 5.6491 0.6183 H 1 UNK 0.1495
655 H312 32.5119 5.5299 -0.8545 H 1 UNK 0.0288
656 H313 33.8926 5.5823 -1.9367 H 1 UNK 0.0288
657 H314 33.4481 3.5329 -0.2411 H 1 UNK 0.0268
658 H315 34.4250 4.5597 0.7830 H 1 UNK 0.0268
659 H316 36.1351 4.6784 -1.0212 H 1 UNK 0.0317
660 H317 35.1730 3.5737 -1.9746 H 1 UNK 0.0317
661 H318 35.3689 1.8749 -0.1842 H 1 UNK 0.0813
662 H319 36.3562 2.9752 0.7441 H 1 UNK 0.0813
663 H320 36.9926 1.9484 -1.9250 H 1 UNK 0.1994
664 H321 37.6884 1.4408 -0.4993 H 1 UNK 0.1994
665 H322 37.9359 2.9970 -1.0390 H 1 UNK 0.1994
666 H323 34.0398 6.7063 0.8364 H 1 UNK 0.0594
667 H324 40.1147 5.9186 -1.2588 H 1 UNK 0.1495
668 H325 37.6982 8.6541 0.2423 H 1 UNK 0.0288
669 H326 38.3454 7.6106 1.5011 H 1 UNK 0.0288
670 H327 39.9148 9.2517 0.0910 H 1 UNK 0.0268
671 H328 39.9475 7.8730 -0.9798 H 1 UNK 0.0268
672 H329 40.5417 6.4492 1.0264 H 1 UNK 0.0317
673 H330 40.7265 7.9288 1.9380 H 1 UNK 0.0317
674 H331 42.5475 8.6532 0.5870 H 1 UNK 0.0813
675 H332 42.2056 7.4626 -0.6444 H 1 UNK 0.0813
676 H333 43.1068 6.8872 2.0823 H 1 UNK 0.1994
677 H334 44.0510 6.8120 0.7122 H 1 UNK 0.1994
678 H335 42.7814 5.7516 0.9080 H 1 UNK 0.1994
679 H336 37.9515 6.7602 -1.3568 H 1 UNK 0.0594
680 H337 43.9728 3.6317 -0.6667 H 1 UNK 0.1450
681 H338 42.8061 2.7630 0.2231 H 1 UNK 0.1450
682 H339 39.0737 2.9151 -1.0279 H 1 UNK 0.0288
683 H340 40.5674 2.7268 -1.9193 H 1 UNK 0.0288
684 H341 40.1018 1.7369 0.8989 H 1 UNK 0.0268
685 H342 41.5611 1.5120 -0.0289 H 1 UNK 0.0268
686 H343 40.2771 0.2403 -1.7238 H 1 UNK 0.0317
687 H344 38.8257 0.4540 -0.7724 H 1 UNK 0.0317
688 H345 39.8455 -0.7855 1.0882 H 1 UNK 0.0813
689 H346 41.3205 -0.9705 0.1730 H 1 UNK 0.0813
690 H347 38.6900 -2.0012 -0.6027 H 1 UNK 0.1994
691 H348 39.9434 -2.9081 0.0143 H 1 UNK 0.1994
692 H349 40.0973 -2.1795 -1.4756 H 1 UNK 0.1994
693 H350 40.7161 3.9871 0.7728 H 1 UNK 0.0594
@<TRIPOS>BOND
1 2 1 1
2 3 2 1
3 3 5 1
4 10 3 1
5 1 4 ar
6 1 6 ar
7 6 7 ar
8 7 8 ar
9 4 8 ar
10 10 9 2
11 11 10 am
12 12 13 am
13 13 14 2
14 15 11 1
15 13 15 1
16 16 12 1
17 17 16 1
18 17 23 2
19 18 17 am
20 16 19 1
21 19 22 1
22 20 21 ar
23 22 20 1
24 20 24 ar
25 25 26 am
26 26 27 2
27 28 18 1
28 26 28 1
29 30 29 2
30 31 30 am
31 32 25 1
32 30 32 1
33 32 33 1
34 33 34 1
35 33 35 1
36 37 31 1
37 37 36 1
38 44 37 1
39 36 38 1
40 38 42 ar
41 38 43 ar
42 43 39 ar
43 39 40 ar
44 41 40 ar
45 42 41 ar
46 45 44 am
47 44 46 2
48 48 47 2
49 49 48 am
50 50 45 1
51 48 50 1
52 50 51 1
53 51 52 1
54 51 53 1
55 55 49 1
56 54 55 1
57 55 56 1
58 57 54 am
59 54 58 2
60 56 59 1
61 60 61 am
62 61 62 2
63 63 57 1
64 61 63 1
65 63 64 1
66 64 65 1
67 65 66 ar
68 65 67 ar
69 68 71 am
70 74 69 1
71 71 72 2
72 73 60 1
73 73 70 1
74 71 73 1
75 70 74 1
76 74 75 1
77 77 68 1
78 76 77 1
79 77 78 1
80 79 76 am
81 76 80 2
82 78 81 1
83 82 88 am
84 83 84 1
85 84 85 1
86 85 86 1
87 86 87 1
88 88 89 2
89 90 79 1
90 90 83 1
91 88 90 1
92 92 91 am
93 93 98 2
94 94 93 am
95 95 82 1
96 93 95 1
97 95 96 1
98 97 92 1
99 96 97 1
100 92 99 2
101 101 100 2
102 102 101 am
103 103 94 1
104 101 103 1
105 103 104 1
106 104 105 1
107 105 106 1
108 106 107 1
109 108 102 1
110 109 108 1
111 109 115 2
112 110 109 am
113 108 111 1
114 111 114 1
115 112 113 ar
116 114 112 1
117 112 116 ar
118 117 110 1
119 118 117 1
120 118 124 2
121 119 118 am
122 117 120 1
123 120 123 1
124 121 122 ar
125 123 121 1
126 121 125 ar
127 126 119 1
128 127 126 1
129 127 133 2
130 128 127 am
131 126 129 1
132 129 132 1
133 130 131 ar
134 132 130 1
135 130 134 ar
136 136 128 1
137 135 136 1
138 136 139 1
139 137 135 am
140 135 138 2
141 141 140 2
142 142 141 am
143 143 137 1
144 141 143 1
145 143 144 1
146 144 145 1
147 144 146 1
148 148 147 2
149 149 148 am
150 150 142 1
151 148 150 1
152 150 151 1
153 151 152 1
154 152 153 1
155 153 154 1
156 154 155 1
157 155 156 2
158 155 157 1
159 158 161 am
160 164 159 1
161 161 162 2
162 163 149 1
163 163 160 1
164 161 163 1
165 160 164 1
166 164 165 1
167 167 158 1
168 167 166 1
169 174 167 1
170 166 168 1
171 168 172 ar
172 168 173 ar
173 173 169 ar
174 169 170 ar
175 171 170 ar
176 172 171 ar
177 175 174 am
178 174 176 2
179 178 179 1
180 177 180 am
181 180 181 2
182 182 175 1
183 180 182 1
184 183 178 1
185 182 183 1
186 183 184 1
187 185 186 2
188 187 177 1
189 185 187 1
190 188 185 am
191 187 189 1
192 189 190 1
193 190 191 1
194 191 192 ar
195 191 193 ar
196 194 195 1
197 194 198 1
198 207 194 1
199 195 196 1
200 197 196 1
201 198 197 1
202 197 200 1
203 198 199 1
204 199 202 1
205 200 201 1
206 202 201 1
207 204 203 2
208 205 204 am
209 206 188 1
210 204 206 1
211 206 207 1
212 208 211 am
213 214 209 1
214 211 212 2
215 213 205 1
216 213 210 1
217 211 213 1
218 210 214 1
219 214 215 1
220 216 222 am
221 217 218 1
222 218 219 1
223 219 220 1
224 220 221 1
225 222 223 2
226 224 208 1
227 224 217 1
228 222 224 1
229 228 227 am
230 226 228 1
231 228 229 2
232 225 230 am
233 230 231 2
234 232 216 1
235 232 226 1
236 230 232 1
237 233 234 am
238 234 235 2
239 236 225 1
240 234 236 1
241 238 237 2
242 239 238 am
243 239 247 1
244 240 233 1
245 238 240 1
246 241 239 1
247 241 242 1
248 243 241 1
249 242 244 1
250 243 245 2
251 246 243 am
252 244 247 1
253 249 246 1
254 248 249 1
255 249 250 1
256 251 248 am
257 248 252 2
258 250 253 1
259 255 251 1
260 254 255 1
261 255 256 1
262 257 254 am
263 254 258 2
264 256 259 1
265 260 261 am
266 261 262 2
267 263 257 1
268 261 263 1
269 265 264 2
270 266 265 am
271 266 272 1
272 267 260 1
273 265 267 1
274 267 268 1
275 269 266 1
276 269 270 1
277 273 269 1
278 270 271 1
279 271 272 1
280 273 274 2
281 275 273 am
282 275 279 1
283 276 275 1
284 276 277 1
285 280 276 1
286 277 278 1
287 278 279 1
288 280 281 2
289 282 280 am
290 284 282 1
291 283 284 1
292 284 285 1
293 286 283 am
294 283 287 2
295 285 288 1
296 289 295 am
297 290 291 1
298 291 292 1
299 292 293 1
300 293 294 1
301 295 296 2
302 297 286 1
303 297 290 1
304 295 297 1
305 298 304 am
306 299 300 1
307 300 301 1
308 301 302 1
309 302 303 1
310 304 305 2
311 306 289 1
312 306 299 1
313 304 306 1
314 307 313 am
315 308 309 1
316 309 310 1
317 310 311 1
318 311 312 1
319 313 314 2
320 315 298 1
321 315 308 1
322 313 315 1
323 316 322 am
324 317 318 1
325 318 319 1
326 319 320 1
327 320 321 1
328 322 323 2
329 324 307 1
330 324 317 1
331 322 324 1
332 325 331 am
333 326 327 1
334 327 328 1
335 328 329 1
336 329 330 1
337 331 332 2
338 333 316 1
339 333 326 1
340 331 333 1
341 340 334 am
342 335 336 1
343 336 337 1
344 337 338 1
345 338 339 1
346 340 341 2
347 342 325 1
348 342 335 1
349 342 340 1
350 2 343 1
351 2 344 1
352 3 345 1
353 4 346 1
354 5 347 1
355 5 348 1
356 5 349 1
357 6 350 1
358 7 351 1
359 11 352 1
360 12 353 1
361 15 354 1
362 15 355 1
363 16 356 1
364 18 357 1
365 19 358 1
366 19 359 1
367 22 360 1
368 22 361 1
369 25 362 1
370 28 363 1
371 28 364 1
372 31 365 1
373 32 366 1
374 33 367 1
375 34 368 1
376 35 369 1
377 35 370 1
378 35 371 1
379 36 372 1
380 36 373 1
381 37 374 1
382 39 375 1
383 40 376 1
384 41 377 1
385 42 378 1
386 43 379 1
387 45 380 1
388 49 381 1
389 50 382 1
390 51 383 1
391 52 384 1
392 53 385 1
393 53 386 1
394 53 387 1
395 55 388 1
396 56 389 1
397 56 390 1
398 57 391 1
399 59 392 1
400 60 393 1
401 63 394 1
402 64 395 1
403 64 396 1
404 68 397 1
405 69 398 1
406 69 399 1
407 69 400 1
408 70 401 1
409 70 402 1
410 73 403 1
411 74 404 1
412 75 405 1
413 75 406 1
414 75 407 1
415 77 408 1
416 78 409 1
417 78 410 1
418 79 411 1
419 81 412 1
420 82 413 1
421 83 414 1
422 83 415 1
423 84 416 1
424 84 417 1
425 85 418 1
426 85 419 1
427 86 420 1
428 86 421 1
429 87 422 1
430 87 423 1
431 87 424 1
432 90 425 1
433 91 426 1
434 91 427 1
435 94 428 1
436 95 429 1
437 96 430 1
438 96 431 1
439 97 432 1
440 97 433 1
441 102 434 1
442 103 435 1
443 104 436 1
444 104 437 1
445 105 438 1
446 105 439 1
447 107 440 1
448 107 441 1
449 107 442 1
450 108 443 1
451 110 444 1
452 111 445 1
453 111 446 1
454 114 447 1
455 114 448 1
456 117 449 1
457 119 450 1
458 120 451 1
459 120 452 1
460 123 453 1
461 123 454 1
462 126 455 1
463 128 456 1
464 129 457 1
465 129 458 1
466 132 459 1
467 132 460 1
468 136 461 1
469 137 462 1
470 139 463 1
471 139 464 1
472 139 465 1
473 142 466 1
474 143 467 1
475 144 468 1
476 145 469 1
477 145 470 1
478 145 471 1
479 146 472 1
480 146 473 1
481 146 474 1
482 149 475 1
483 150 476 1
484 151 477 1
485 151 478 1
486 152 479 1
487 152 480 1
488 153 481 1
489 153 482 1
490 154 483 1
491 156 484 1
492 156 485 1
493 157 486 1
494 157 487 1
495 158 488 1
496 159 489 1
497 159 490 1
498 159 491 1
499 160 492 1
500 160 493 1
501 163 494 1
502 164 495 1
503 165 496 1
504 165 497 1
505 165 498 1
506 166 499 1
507 166 500 1
508 167 501 1
509 169 502 1
510 170 503 1
511 171 504 1
512 172 505 1
513 173 506 1
514 175 507 1
515 177 508 1
516 178 509 1
517 178 510 1
518 179 511 1
519 179 512 1
520 179 513 1
521 182 514 1
522 183 515 1
523 184 516 1
524 184 517 1
525 184 518 1
526 187 519 1
527 188 520 1
528 189 521 1
529 189 522 1
530 190 523 1
531 190 524 1
532 195 525 1
533 196 526 1
534 199 527 1
535 200 528 1
536 201 529 1
537 202 530 1
538 205 531 1
539 206 532 1
540 207 533 1
541 207 534 1
542 208 535 1
543 209 536 1
544 209 537 1
545 209 538 1
546 210 539 1
547 210 540 1
548 213 541 1
549 214 542 1
550 215 543 1
551 215 544 1
552 215 545 1
553 216 546 1
554 217 547 1
555 217 548 1
556 218 549 1
557 218 550 1
558 219 551 1
559 219 552 1
560 220 553 1
561 220 554 1
562 221 555 1
563 221 556 1
564 221 557 1
565 224 558 1
566 225 559 1
567 226 560 1
568 226 561 1
569 227 562 1
570 227 563 1
571 232 564 1
572 233 565 1
573 236 566 1
574 236 567 1
575 240 568 1
576 240 569 1
577 241 570 1
578 242 571 1
579 242 572 1
580 244 573 1
581 244 574 1
582 246 575 1
583 247 576 1
584 247 577 1
585 249 578 1
586 250 579 1
587 250 580 1
588 251 581 1
589 253 582 1
590 255 583 1
591 256 584 1
592 256 585 1
593 257 586 1
594 259 587 1
595 260 588 1
596 263 589 1
597 263 590 1
598 267 591 1
599 268 592 1
600 268 593 1
601 268 594 1
602 269 595 1
603 270 596 1
604 270 597 1
605 271 598 1
606 271 599 1
607 272 600 1
608 272 601 1
609 276 602 1
610 277 603 1
611 277 604 1
612 278 605 1
613 278 606 1
614 279 607 1
615 279 608 1
616 282 609 1
617 284 610 1
618 285 611 1
619 285 612 1
620 286 613 1
621 288 614 1
622 289 615 1
623 290 616 1
624 290 617 1
625 291 618 1
626 291 619 1
627 292 620 1
628 292 621 1
629 293 622 1
630 293 623 1
631 294 624 1
632 294 625 1
633 294 626 1
634 297 627 1
635 298 628 1
636 299 629 1
637 299 630 1
638 300 631 1
639 300 632 1
640 301 633 1
641 301 634 1
642 302 635 1
643 302 636 1
644 303 637 1
645 303 638 1
646 303 639 1
647 306 640 1
648 307 641 1
649 308 642 1
650 308 643 1
651 309 644 1
652 309 645 1
653 310 646 1
654 310 647 1
655 311 648 1
656 311 649 1
657 312 650 1
658 312 651 1
659 312 652 1
660 315 653 1
661 316 654 1
662 317 655 1
663 317 656 1
664 318 657 1
665 318 658 1
666 319 659 1
667 319 660 1
668 320 661 1
669 320 662 1
670 321 663 1
671 321 664 1
672 321 665 1
673 324 666 1
674 325 667 1
675 326 668 1
676 326 669 1
677 327 670 1
678 327 671 1
679 328 672 1
680 328 673 1
681 329 674 1
682 329 675 1
683 330 676 1
684 330 677 1
685 330 678 1
686 333 679 1
687 334 680 1
688 334 681 1
689 335 682 1
690 335 683 1
691 336 684 1
692 336 685 1
693 337 686 1
694 337 687 1
695 338 688 1
696 338 689 1
697 339 690 1
698 339 691 1
699 339 692 1
700 342 693 1
@<TRIPOS>MOLECULE
FDBD01770
29 29 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.1446 2.8277 -1.4225 O.co2 1 UNK -0.2446
2 C -2.4066 1.7457 -0.8328 C.2 1 UNK 0.3729
3 C1 -1.6313 1.4159 0.4088 C.3 1 UNK 0.1146
4 H -1.3634 2.3186 0.9169 H 1 UNK 0.0581
5 H1 -2.2319 0.8120 1.0564 H 1 UNK 0.0581
6 N -0.4313 0.6879 0.0400 N.pl3 1 UNK -0.3018
7 C2 -0.4620 -0.6644 -0.0493 C.ar 1 UNK 0.0876
8 S -1.8304 -1.5778 0.3263 S.2 1 UNK -0.0654
9 C3 -1.0406 -3.0224 -0.0243 C.ar 1 UNK 0.1070
10 C4 -1.7056 -4.3738 0.1044 C.2 1 UNK 0.3934
11 O1 -1.0501 -5.4137 -0.1727 O.co2 1 UNK -0.2400
12 O2 -2.9050 -4.4192 0.4885 O.co2 1 UNK -0.2400
13 C5 0.2793 -2.8222 -0.4391 C.ar 1 UNK 0.0038
14 C6 1.2466 -3.9356 -0.8276 C.3 1 UNK 0.0768
15 H2 0.7012 -4.7971 -1.1520 H 1 UNK 0.0428
16 H3 1.8766 -3.6035 -1.6262 H 1 UNK 0.0428
17 C7 2.0849 -4.2797 0.3679 C.2 1 UNK 0.3603
18 O3 1.6774 -5.1953 1.1313 O.co2 1 UNK -0.2460
19 O4 3.1527 -3.6350 0.5458 O.co2 1 UNK -0.2460
20 C8 0.6163 -1.4612 -0.4559 C.ar 1 UNK 0.0845
21 C9 1.9209 -0.9950 -0.8501 C.1 1 UNK 0.1019
22 N1 2.9701 -0.6210 -1.1655 N.1 1 UNK -0.1908
23 C10 0.7822 1.4412 -0.2169 C.3 1 UNK 0.1146
24 H4 1.4155 0.8885 -0.8790 H 1 UNK 0.0581
25 H5 0.5328 2.3790 -0.6677 H 1 UNK 0.0581
26 C11 1.4965 1.6821 1.0808 C.2 1 UNK 0.3729
27 O5 1.4852 2.8504 1.5518 O.co2 1 UNK -0.2446
28 O6 2.0698 0.7050 1.6324 O.co2 1 UNK -0.2446
29 O7 -3.2792 0.9239 -1.2206 O.co2 1 UNK -0.2446
@<TRIPOS>BOND
1 1 2 ar
2 2 29 ar
3 2 3 1
4 3 6 1
5 6 23 1
6 6 7 1
7 23 26 1
8 26 28 ar
9 26 27 ar
10 7 20 ar
11 7 8 ar
12 20 21 1
13 20 13 ar
14 21 22 3
15 13 14 1
16 13 9 ar
17 14 17 1
18 17 19 ar
19 17 18 ar
20 9 8 ar
21 9 10 1
22 10 12 ar
23 10 11 ar
24 3 5 1
25 3 4 1
26 23 25 1
27 23 24 1
28 14 16 1
29 14 15 1
@<TRIPOS>MOLECULE
FDBD01771
42 44 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S 5.3880 -2.2366 -0.4872 S.3 1 UNK 0.0425
2 S1 -5.4046 -2.1587 -0.5429 S.3 1 UNK 0.0425
3 O 5.2092 -0.6820 0.0180 O.3 1 UNK -0.3605
4 O1 -4.1608 -2.4457 0.4936 O.3 1 UNK -0.3605
5 O2 7.0039 -2.4677 -0.4750 O.3 1 UNK -0.2589
6 O3 -6.4438 -3.3841 -0.2544 O.3 1 UNK -0.2589
7 O4 4.8028 -3.1244 0.5007 O.2 1 UNK -0.3360
8 O5 4.9514 -2.3034 -1.8698 O.2 1 UNK -0.3360
9 O6 -6.0591 -0.9200 -0.1636 O.2 1 UNK -0.3360
10 O7 -4.9004 -2.3274 -1.8934 O.2 1 UNK -0.3360
11 N -0.9387 2.5002 -1.0241 N.ar 1 UNK -0.2589
12 C 0.0101 1.3346 0.8739 C.3 1 UNK 0.0513
13 C1 1.3840 0.8014 0.6476 C.ar 1 UNK -0.0339
14 C2 -1.1326 0.2990 0.7695 C.ar 1 UNK -0.0339
15 C3 -0.3217 2.6553 0.1426 C.ar 1 UNK 0.0530
16 C4 2.0729 0.1834 1.6910 C.ar 1 UNK -0.0541
17 C5 -2.2077 0.4416 1.6039 C.ar 1 UNK -0.0541
18 C6 1.9804 0.9210 -0.6078 C.ar 1 UNK -0.0541
19 C7 -1.0080 -0.7052 -0.1518 C.ar 1 UNK -0.0541
20 C8 0.0422 3.8160 0.7511 C.ar 1 UNK -0.0395
21 C9 3.3583 -0.3150 1.4794 C.ar 1 UNK -0.0168
22 C10 -3.2387 -0.4931 1.5098 C.ar 1 UNK -0.0168
23 C11 3.2659 0.4224 -0.8196 C.ar 1 UNK -0.0168
24 C12 -2.0391 -1.6399 -0.2460 C.ar 1 UNK -0.0168
25 C13 3.9549 -0.1957 0.2240 C.ar 1 UNK 0.1547
26 C14 -3.1546 -1.5339 0.5849 C.ar 1 UNK 0.1547
27 C15 -0.2706 4.9856 0.0671 C.ar 1 UNK -0.0586
28 C16 -1.2265 3.6583 -1.6596 C.ar 1 UNK 0.0279
29 C17 -0.9170 4.9138 -1.1619 C.ar 1 UNK -0.0436
30 H 0.0588 1.5939 1.9109 H 1 UNK 0.0461
31 H1 1.6316 0.0949 2.6197 H 1 UNK 0.0622
32 H2 -2.2543 1.2176 2.2826 H 1 UNK 0.0622
33 H3 1.4706 1.3783 -1.3798 H 1 UNK 0.0622
34 H4 -0.1759 -0.7691 -0.7589 H 1 UNK 0.0622
35 H5 0.5214 3.8280 1.6650 H 1 UNK 0.0636
36 H6 3.8681 -0.7721 2.2516 H 1 UNK 0.0655
37 H7 -4.0639 -0.4146 2.1246 H 1 UNK 0.0655
38 H8 3.7072 0.5108 -1.7483 H 1 UNK 0.0655
39 H9 -1.9767 -2.4098 -0.9304 H 1 UNK 0.0655
40 H10 -0.0240 5.9032 0.4700 H 1 UNK 0.0619
41 H11 -1.7063 3.6038 -2.5717 H 1 UNK 0.0829
42 H12 -1.1586 5.7688 -1.6869 H 1 UNK 0.0633
@<TRIPOS>BOND
1 1 3 1
2 1 5 1
3 1 7 2
4 1 8 2
5 2 4 1
6 2 6 1
7 2 9 2
8 2 10 2
9 3 25 1
10 4 26 1
11 11 15 ar
12 11 28 ar
13 12 13 1
14 12 14 1
15 12 15 1
16 13 16 ar
17 13 18 ar
18 14 17 ar
19 14 19 ar
20 15 20 ar
21 16 21 ar
22 17 22 ar
23 18 23 ar
24 19 24 ar
25 20 27 ar
26 21 25 ar
27 22 26 ar
28 23 25 ar
29 24 26 ar
30 27 29 ar
31 28 29 ar
32 12 30 1
33 16 31 1
34 17 32 1
35 18 33 1
36 19 34 1
37 20 35 1
38 21 36 1
39 22 37 1
40 23 38 1
41 24 39 1
42 27 40 1
43 28 41 1
44 29 42 1
@<TRIPOS>MOLECULE
FDBD01772
17 17 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.5314 0.0473 0.2492 O.co2 1 UNK -0.5495
2 O1 1.9610 -0.0884 -1.3846 O.co2 1 UNK -0.5495
3 C -0.1699 0.0141 0.4888 C.ar 1 UNK -0.0419
4 C1 1.2511 0.0238 0.9422 C.3 1 UNK 0.0120
5 C2 -0.8312 1.2170 0.2412 C.ar 1 UNK -0.0582
6 C3 -0.8375 -1.1978 0.3128 C.ar 1 UNK -0.0582
7 C4 -2.1602 1.2080 -0.1823 C.ar 1 UNK -0.0615
8 C5 -2.1665 -1.2070 -0.1109 C.ar 1 UNK -0.0615
9 C6 -2.8278 -0.0040 -0.3584 C.ar 1 UNK -0.0617
10 C7 2.2494 -0.0130 -0.1981 C.2 1 UNK 0.0460
11 H 1.4144 -0.8321 1.5632 H 1 UNK 0.0373
12 H1 1.4076 0.9423 1.4683 H 1 UNK 0.0373
13 H2 -0.3372 2.1137 0.3713 H 1 UNK 0.0620
14 H3 -0.3482 -2.0878 0.4961 H 1 UNK 0.0620
15 H4 -2.6495 2.0980 -0.3653 H 1 UNK 0.0618
16 H5 -2.6604 -2.1037 -0.2412 H 1 UNK 0.0618
17 H6 -3.8110 -0.0107 -0.6718 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 10 ar
2 2 10 ar
3 3 4 1
4 3 5 ar
5 3 6 ar
6 4 10 1
7 5 7 ar
8 6 8 ar
9 7 9 ar
10 8 9 ar
11 4 11 1
12 4 12 1
13 5 13 1
14 6 14 1
15 7 15 1
16 8 16 1
17 9 17 1
@<TRIPOS>MOLECULE
FDBD01773
78 81 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.9032 -2.1503 0.7657 O.2 1 UNK -0.2694
2 O1 -2.7755 5.0669 0.2104 O.3 1 UNK -0.4945
3 O2 -6.3144 -1.3896 2.2276 O.2 1 UNK -0.2704
4 O3 -4.3241 1.3335 -0.4249 O.co2 1 UNK -0.5445
5 O4 -4.7948 3.5169 -0.8464 O.co2 1 UNK -0.5445
6 N 0.9381 -0.0476 -0.2044 N.am 1 UNK -0.2784
7 N1 0.9125 -2.4212 -2.3287 N.4 1 UNK 0.2276
8 N2 4.0412 0.4248 0.3455 N.4 1 UNK -0.2393
9 N3 3.2850 -0.9700 1.8997 N.4 1 UNK -0.2453
10 N4 -7.1750 -1.4514 0.1029 N.am 1 UNK -0.3253
11 C 1.6314 0.6067 0.8979 C.3 1 UNK 0.1246
12 C1 -0.1240 -1.9750 -1.3965 C.3 1 UNK 0.0574
13 C2 -1.0049 -3.1801 -1.0187 C.3 1 UNK 0.0246
14 C3 0.6208 -1.4096 -0.1822 C.2 1 UNK 0.2650
15 C4 0.5966 0.8125 -1.3329 C.3 1 UNK 0.0408
16 C5 -2.3558 -2.7640 -0.4827 C.3 1 UNK -0.0357
17 C6 2.9996 -0.0153 1.0780 C.3 1 UNK 0.2762
18 C7 0.7909 0.5627 2.1695 C.3 1 UNK -0.0351
19 C8 -0.3080 1.9438 -0.9223 C.3 1 UNK -0.0292
20 C9 -2.5139 -2.5547 0.8791 C.3 1 UNK -0.0461
21 C10 -3.4163 -2.6005 -1.3615 C.3 1 UNK -0.0461
22 C11 5.1173 -0.3232 0.7326 C.3 1 UNK 0.1724
23 C12 -3.7612 -2.1734 1.3737 C.3 1 UNK -0.0464
24 C13 -4.6636 -2.2191 -0.8669 C.3 1 UNK -0.0464
25 C14 -4.8360 -2.0054 0.5007 C.3 1 UNK 0.0370
26 C15 -1.6840 1.7702 -0.9674 C.3 1 UNK -0.0447
27 C16 0.2482 3.1446 -0.5042 C.3 1 UNK -0.0536
28 C17 -1.3789 -2.7273 1.8350 C.3 1 UNK -0.0394
29 C18 -3.2578 -2.8241 -2.8299 C.3 1 UNK -0.0394
30 C19 4.6260 -1.1764 1.6927 C.3 1 UNK 0.1365
31 C20 -2.5212 2.8188 -0.5865 C.3 1 UNK 0.0393
32 C21 6.4362 -0.1595 0.1807 C.3 1 UNK 0.0250
33 C22 -0.5890 4.1931 -0.1231 C.3 1 UNK -0.0190
34 C23 -1.9737 4.0303 -0.1642 C.3 1 UNK 0.1289
35 C24 -6.1357 -1.6052 1.0159 C.2 1 UNK 0.2415
36 C25 6.5960 0.2766 -1.1364 C.3 1 UNK -0.0505
37 C26 7.5616 -0.4365 0.9601 C.3 1 UNK -0.0505
38 C27 -3.9640 2.6285 -0.6367 C.2 1 UNK 0.0752
39 C28 7.8744 0.4347 -1.6715 C.3 1 UNK -0.0611
40 C29 8.8401 -0.2783 0.4251 C.3 1 UNK -0.0611
41 C30 8.9965 0.1572 -0.8908 C.3 1 UNK -0.0617
42 C31 -3.1438 5.1361 1.5862 C.3 1 UNK 0.0788
43 H 0.4743 -2.8104 -3.1635 H 1 UNK 0.2002
44 H1 1.4871 -3.1357 -1.8817 H 1 UNK 0.2002
45 H2 1.4985 -1.6284 -2.5905 H 1 UNK 0.2002
46 H3 4.0294 1.1399 -0.3311 H 1 UNK 0.3111
47 H4 2.6847 -1.4375 2.5245 H 1 UNK 0.3105
48 H5 -8.0687 -1.1815 0.4153 H 1 UNK 0.1453
49 H6 -7.0164 -1.6126 -0.8553 H 1 UNK 0.1453
50 H7 1.7747 1.6421 0.6690 H 1 UNK 0.0624
51 H8 -0.7693 -1.2296 -1.8123 H 1 UNK 0.0952
52 H9 -0.4998 -3.7528 -0.2691 H 1 UNK 0.0373
53 H10 -1.1700 -3.7534 -1.9069 H 1 UNK 0.0373
54 H11 0.1006 0.2257 -2.0775 H 1 UNK 0.0514
55 H12 1.5028 1.2341 -1.7149 H 1 UNK 0.0514
56 H13 0.6158 -0.4560 2.4462 H 1 UNK 0.0253
57 H14 -0.1452 1.0509 1.9954 H 1 UNK 0.0253
58 H15 1.3123 1.0622 2.9591 H 1 UNK 0.0253
59 H16 -3.8888 -2.0156 2.3856 H 1 UNK 0.0628
60 H17 -5.4589 -2.0950 -1.5128 H 1 UNK 0.0628
61 H18 -2.0848 0.8722 -1.2803 H 1 UNK 0.0628
62 H19 1.2732 3.2608 -0.4755 H 1 UNK 0.0622
63 H20 -0.5010 -3.0192 1.2974 H 1 UNK 0.0278
64 H21 -1.6269 -3.4834 2.5504 H 1 UNK 0.0278
65 H22 -1.1958 -1.8030 2.3419 H 1 UNK 0.0278
66 H23 -2.2482 -3.1092 -3.0403 H 1 UNK 0.0278
67 H24 -3.4904 -1.9215 -3.3553 H 1 UNK 0.0278
68 H25 -3.9212 -3.6018 -3.1459 H 1 UNK 0.0278
69 H26 5.1918 -1.8801 2.1924 H 1 UNK 0.1124
70 H27 -0.1839 5.0894 0.1893 H 1 UNK 0.0654
71 H28 5.7665 0.4823 -1.7149 H 1 UNK 0.0625
72 H29 7.4471 -0.7589 1.9337 H 1 UNK 0.0625
73 H30 7.9900 0.7570 -2.6450 H 1 UNK 0.0618
74 H31 9.6702 -0.4835 1.0028 H 1 UNK 0.0618
75 H32 9.9423 0.2741 -1.2867 H 1 UNK 0.0618
76 H33 -3.7692 5.9896 1.7455 H 1 UNK 0.0660
77 H34 -2.2628 5.2223 2.1874 H 1 UNK 0.0660
78 H35 -3.6757 4.2484 1.8581 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 14 2
2 2 34 1
3 2 42 1
4 3 35 2
5 4 38 ar
6 5 38 ar
7 6 11 1
8 6 14 am
9 6 15 1
10 7 12 1
11 8 17 1
12 8 22 1
13 9 17 1
14 9 30 1
15 10 35 am
16 11 17 1
17 11 18 1
18 12 13 1
19 12 14 1
20 13 16 1
21 15 19 1
22 16 20 1
23 16 21 1
24 19 26 1
25 19 27 1
26 20 23 1
27 20 28 1
28 21 24 1
29 21 29 1
30 22 30 1
31 22 32 1
32 23 25 1
33 24 25 1
34 25 35 1
35 26 31 1
36 27 33 1
37 31 34 1
38 31 38 1
39 32 36 1
40 32 37 1
41 33 34 1
42 36 39 1
43 37 40 1
44 39 41 1
45 40 41 1
46 7 43 1
47 7 44 1
48 7 45 1
49 8 46 1
50 9 47 1
51 10 48 1
52 10 49 1
53 11 50 1
54 12 51 1
55 13 52 1
56 13 53 1
57 15 54 1
58 15 55 1
59 18 56 1
60 18 57 1
61 18 58 1
62 23 59 1
63 24 60 1
64 26 61 1
65 27 62 1
66 28 63 1
67 28 64 1
68 28 65 1
69 29 66 1
70 29 67 1
71 29 68 1
72 30 69 1
73 33 70 1
74 36 71 1
75 37 72 1
76 39 73 1
77 40 74 1
78 41 75 1
79 42 76 1
80 42 77 1
81 42 78 1
@<TRIPOS>MOLECULE
FDBD01774
34 36 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.1326 -0.7290 -0.8591 O.3 1 UNK -0.3437
2 O1 3.9114 1.2294 0.1762 O.3 1 UNK -0.3437
3 O2 -0.2369 2.2681 0.4768 O.2 1 UNK -0.2065
4 O3 -4.4018 0.4145 -0.6343 O.2 1 UNK -0.1526
5 N 0.7168 -0.5586 0.6955 N.4 1 UNK -0.1622
6 N1 -2.6386 -1.0369 -0.1887 N.am 1 UNK -0.0525
7 N2 -2.3323 1.3633 -0.0819 N.am 1 UNK -0.0331
8 N3 -0.6025 -2.3182 0.3303 N.4 1 UNK -0.2495
9 C 1.9132 0.1817 1.0178 C.3 1 UNK 0.2035
10 C1 2.7457 0.4907 -0.2116 C.3 1 UNK 0.2198
11 C2 -0.5121 -0.0553 0.3785 C.3 1 UNK 0.4140
12 C3 -1.3000 -1.1525 0.1603 C.3 1 UNK 0.3717
13 C4 4.5445 -0.8100 -0.6657 C.3 1 UNK 0.0743
14 C5 4.9689 0.6299 -0.5699 C.3 1 UNK 0.0743
15 C6 -0.9597 1.2958 0.2767 C.2 1 UNK 0.4954
16 C7 0.6123 -1.9250 0.6533 C.3 1 UNK 0.2511
17 C8 -3.2157 0.2504 -0.3261 C.2 1 UNK 0.6675
18 C9 -3.4376 -2.2356 -0.4111 C.3 1 UNK 0.1458
19 C10 -2.9081 2.6972 -0.2171 C.3 1 UNK 0.1475
20 H -0.9335 -3.2403 0.2332 H 1 UNK 0.1767
21 H1 2.5037 -0.3969 1.6970 H 1 UNK 0.1084
22 H2 1.6156 1.1120 1.4547 H 1 UNK 0.1084
23 H3 2.1662 1.0756 -0.8949 H 1 UNK 0.0977
24 H4 5.0170 -1.2936 -1.4950 H 1 UNK 0.0584
25 H5 4.8148 -1.3825 0.1969 H 1 UNK 0.0584
26 H6 5.9024 0.7218 -0.0551 H 1 UNK 0.0584
27 H7 5.1223 1.0878 -1.5247 H 1 UNK 0.0584
28 H8 1.3936 -2.5696 0.8513 H 1 UNK 0.1600
29 H9 -2.8291 -3.1028 -0.2609 H 1 UNK 0.0990
30 H10 -3.8136 -2.2328 -1.4129 H 1 UNK 0.0990
31 H11 -4.2567 -2.2511 0.2772 H 1 UNK 0.0990
32 H12 -2.1578 3.4320 -0.0121 H 1 UNK 0.0991
33 H13 -3.7156 2.8090 0.4760 H 1 UNK 0.0991
34 H14 -3.2731 2.8287 -1.2143 H 1 UNK 0.0991
@<TRIPOS>BOND
1 1 10 1
2 1 13 1
3 2 10 1
4 2 14 1
5 3 15 2
6 4 17 2
7 5 9 1
8 5 11 1
9 5 16 1
10 6 12 1
11 6 17 am
12 6 18 1
13 7 15 am
14 7 17 am
15 7 19 1
16 8 12 1
17 8 16 1
18 9 10 1
19 11 12 1
20 11 15 1
21 13 14 1
22 8 20 1
23 9 21 1
24 9 22 1
25 10 23 1
26 13 24 1
27 13 25 1
28 14 26 1
29 14 27 1
30 16 28 1
31 18 29 1
32 18 30 1
33 18 31 1
34 19 32 1
35 19 33 1
36 19 34 1
@<TRIPOS>MOLECULE
FDBD01775
54 57 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -2.0783 -0.5840 -1.6753 O.3 1 UNK -0.2196
2 O1 -1.4744 -1.8367 0.8762 O.3 1 UNK -0.3144
3 O2 0.2087 -0.3740 0.1966 O.3 1 UNK -0.3090
4 O3 -1.4026 -1.8635 -1.4826 O.3 1 UNK -0.1989
5 O4 2.0316 0.9289 -0.4218 O.3 1 UNK -0.4347
6 O5 2.5919 -0.1372 1.5450 O.2 1 UNK -0.2508
7 O6 7.6395 -0.8852 0.8859 O.co2 1 UNK -0.5498
8 O7 6.9417 0.2705 -0.9416 O.co2 1 UNK -0.5498
9 C -2.1195 0.1517 -0.4241 C.3 1 UNK 0.1613
10 C1 -3.6213 0.1036 0.0016 C.3 1 UNK -0.0010
11 C2 -1.6774 1.5972 -0.7831 C.3 1 UNK 0.0045
12 C3 -3.9681 1.1533 1.0907 C.3 1 UNK -0.0381
13 C4 -1.1555 -0.4616 0.6243 C.3 1 UNK 0.1986
14 C5 -2.0470 2.6035 0.3186 C.3 1 UNK -0.0466
15 C6 -0.1654 1.6177 -1.1332 C.3 1 UNK 0.0247
16 C7 -4.1030 -1.3038 0.4258 C.3 1 UNK -0.0421
17 C8 -3.5304 2.5534 0.6515 C.3 1 UNK -0.0498
18 C9 -1.9464 -2.4793 -0.3115 C.3 1 UNK 0.2027
19 C10 -3.4864 -2.4843 -0.3313 C.3 1 UNK 0.0043
20 C11 0.6629 0.9573 -0.0208 C.3 1 UNK 0.2101
21 C12 -5.4636 1.1842 1.4293 C.3 1 UNK -0.0621
22 C13 0.3532 3.0177 -1.4754 C.3 1 UNK -0.0564
23 C14 -1.4129 -3.9099 -0.2958 C.3 1 UNK -0.0077
24 C15 2.8975 0.3470 0.4642 C.2 1 UNK 0.3096
25 C16 4.2975 0.4017 -0.1088 C.3 1 UNK 0.0501
26 C17 5.3298 -0.2998 0.7657 C.3 1 UNK -0.0031
27 C18 6.6977 -0.2686 0.1300 C.2 1 UNK 0.0423
28 H -4.1602 0.3595 -0.8867 H 1 UNK 0.0334
29 H1 -2.2173 1.9128 -1.6513 H 1 UNK 0.0336
30 H2 -3.4347 0.8578 1.9699 H 1 UNK 0.0302
31 H3 -1.2775 0.1042 1.5242 H 1 UNK 0.0943
32 H4 -1.7996 3.5895 -0.0152 H 1 UNK 0.0269
33 H5 -1.4982 2.3485 1.2011 H 1 UNK 0.0269
34 H6 -0.0470 1.0392 -2.0255 H 1 UNK 0.0362
35 H7 -5.1629 -1.3428 0.2847 H 1 UNK 0.0271
36 H8 -3.7905 -1.4200 1.4425 H 1 UNK 0.0271
37 H9 -3.7309 3.2435 1.4443 H 1 UNK 0.0268
38 H10 -4.0780 2.8114 -0.2308 H 1 UNK 0.0268
39 H11 -3.8136 -2.4438 -1.3492 H 1 UNK 0.0318
40 H12 -3.8080 -3.3795 0.1587 H 1 UNK 0.0318
41 H13 0.5554 1.5158 0.8855 H 1 UNK 0.1060
42 H14 -6.0194 1.4778 0.5634 H 1 UNK 0.0233
43 H15 -5.6362 1.8857 2.2186 H 1 UNK 0.0233
44 H16 -5.7787 0.2107 1.7421 H 1 UNK 0.0233
45 H17 0.2621 3.6512 -0.6179 H 1 UNK 0.0234
46 H18 -0.2214 3.4237 -2.2815 H 1 UNK 0.0234
47 H19 1.3812 2.9561 -1.7658 H 1 UNK 0.0234
48 H20 -0.3431 -3.8915 -0.2821 H 1 UNK 0.0282
49 H21 -1.7496 -4.4257 -1.1707 H 1 UNK 0.0282
50 H22 -1.7721 -4.4150 0.5764 H 1 UNK 0.0282
51 H23 4.5821 1.4277 -0.2149 H 1 UNK 0.0381
52 H24 4.2772 -0.1081 -1.0493 H 1 UNK 0.0381
53 H25 5.0336 -1.3184 0.9059 H 1 UNK 0.0330
54 H26 5.3814 0.2116 1.7041 H 1 UNK 0.0330
@<TRIPOS>BOND
1 1 4 1
2 1 9 1
3 2 13 1
4 2 18 1
5 3 13 1
6 3 20 1
7 4 18 1
8 5 20 1
9 5 24 1
10 6 24 2
11 7 27 ar
12 8 27 ar
13 9 10 1
14 9 11 1
15 9 13 1
16 10 12 1
17 10 16 1
18 11 14 1
19 11 15 1
20 12 17 1
21 12 21 1
22 14 17 1
23 15 20 1
24 15 22 1
25 16 19 1
26 18 19 1
27 18 23 1
28 24 25 1
29 25 26 1
30 26 27 1
31 10 28 1
32 11 29 1
33 12 30 1
34 13 31 1
35 14 32 1
36 14 33 1
37 15 34 1
38 16 35 1
39 16 36 1
40 17 37 1
41 17 38 1
42 19 39 1
43 19 40 1
44 20 41 1
45 21 42 1
46 21 43 1
47 21 44 1
48 22 45 1
49 22 46 1
50 22 47 1
51 23 48 1
52 23 49 1
53 23 50 1
54 25 51 1
55 25 52 1
56 26 53 1
57 26 54 1
@<TRIPOS>MOLECULE
FDBD01777
21 20 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -0.5695 -0.0784 -0.1118 N.4 1 UNK 0.2385
2 C -0.4488 -1.4878 0.3006 C.3 1 UNK -0.0071
3 H -1.2704 -1.7082 0.9496 H 1 UNK 0.0837
4 H1 -0.4624 -2.1037 -0.5742 H 1 UNK 0.0837
5 C1 0.8527 -1.7654 1.0810 C.3 1 UNK 0.0841
6 H2 0.7096 -2.6137 1.7172 H 1 UNK 0.0610
7 H3 1.1017 -0.9094 1.6728 H 1 UNK 0.0610
8 O 1.9171 -2.0356 0.1652 O.3 1 UNK -0.3898
9 H4 2.7331 -2.2095 0.6600 H 1 UNK 0.2096
10 C2 -0.5425 0.8093 1.0608 C.3 1 UNK -0.0417
11 H5 -1.3579 0.5675 1.7101 H 1 UNK 0.0778
12 H6 0.3813 0.6798 1.5850 H 1 UNK 0.0778
13 H7 -0.6312 1.8263 0.7403 H 1 UNK 0.0778
14 C3 0.5130 0.2913 -1.0366 C.3 1 UNK -0.0417
15 H8 1.4576 0.1536 -0.5532 H 1 UNK 0.0778
16 H9 0.4647 -0.3278 -1.9080 H 1 UNK 0.0778
17 H10 0.4041 1.3170 -1.3213 H 1 UNK 0.0778
18 C4 -1.8552 0.0952 -0.8027 C.3 1 UNK -0.0417
19 H11 -1.8871 -0.5414 -1.6621 H 1 UNK 0.0778
20 H12 -2.6543 -0.1614 -0.1390 H 1 UNK 0.0778
21 H13 -1.9602 1.1148 -1.1099 H 1 UNK 0.0778
@<TRIPOS>BOND
1 1 18 1
2 1 14 1
3 1 10 1
4 5 8 1
5 2 1 1
6 5 2 1
7 8 9 1
8 2 4 1
9 2 3 1
10 5 7 1
11 5 6 1
12 18 21 1
13 18 20 1
14 18 19 1
15 14 17 1
16 14 16 1
17 14 15 1
18 10 13 1
19 10 12 1
20 10 11 1
@<TRIPOS>MOLECULE
FDBD01778
67 70 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.6461 -4.1241 1.3713 S.2 1 UNK -0.0399
2 O -2.5336 -0.8233 -2.2362 O.2 1 UNK -0.2418
3 N -2.2838 0.9507 -0.7445 N.am 1 UNK -0.1525
4 N1 -3.4236 0.8900 1.3328 N.2 1 UNK -0.0504
5 N2 -2.2550 -3.7965 -0.9854 N.am 1 UNK -0.3333
6 N3 3.3630 -2.0017 1.8533 N.ar 1 UNK -0.5633
7 N4 2.7833 0.1644 2.1685 N.ar 1 UNK -0.1550
8 N5 2.4134 -1.8200 2.7819 N.ar 1 UNK -0.3597
9 N6 2.0390 -0.5520 3.0020 N.ar 1 UNK -0.0878
10 C -2.6391 1.4794 0.4878 C.2 1 UNK 0.2966
11 C1 -2.0770 2.8266 0.8758 C.3 1 UNK 0.0513
12 C2 -1.3788 1.6961 -1.6188 C.3 1 UNK 0.1139
13 C3 -3.0033 3.9392 0.4155 C.3 1 UNK -0.0423
14 C4 -3.6754 -0.9712 -0.1701 C.2 1 UNK 0.0912
15 C5 -2.7818 -0.2857 -1.1578 C.2 1 UNK 0.3352
16 C6 -3.9363 -0.3376 0.9904 C.2 1 UNK 0.1608
17 C7 0.0595 1.3469 -1.3675 C.ar 1 UNK -0.0076
18 C8 -2.5192 5.3269 0.8431 C.3 1 UNK -0.0554
19 C9 -4.2307 -2.2976 -0.6016 C.3 1 UNK 0.0285
20 C10 0.4379 0.0120 -1.2242 C.ar 1 UNK -0.0544
21 C11 1.0173 2.3570 -1.2768 C.ar 1 UNK -0.0544
22 C12 -4.8011 -0.9360 2.0690 C.3 1 UNK 0.0023
23 C13 2.7318 0.6971 -0.8992 C.ar 1 UNK -0.0173
24 C14 -3.5081 6.4092 0.4382 C.3 1 UNK -0.0653
25 C15 -3.3105 -3.4298 -0.1385 C.2 1 UNK 0.0556
26 C16 1.7740 -0.3129 -0.9901 C.ar 1 UNK -0.0536
27 C17 2.3534 2.0320 -1.0426 C.ar 1 UNK -0.0536
28 C18 4.1172 0.3601 -0.6552 C.ar 1 UNK -0.0104
29 C19 4.5128 -0.3244 0.4940 C.ar 1 UNK -0.0111
30 C20 5.0673 0.7369 -1.6044 C.ar 1 UNK -0.0535
31 C21 -0.9915 -4.3501 -0.4983 C.3 1 UNK 0.0006
32 C22 -2.3185 -3.6739 -2.4444 C.3 1 UNK 0.0006
33 C23 5.8586 -0.6319 0.6940 C.ar 1 UNK -0.0537
34 C24 6.4132 0.4294 -1.4043 C.ar 1 UNK -0.0611
35 C25 3.5627 -0.7302 1.4973 C.ar 1 UNK 0.0027
36 C26 6.8088 -0.2550 -0.2552 C.ar 1 UNK -0.0612
37 H 2.0143 -2.5739 3.2735 H 1 UNK 0.1651
38 H1 -1.1184 2.9538 0.4178 H 1 UNK 0.0387
39 H2 -1.9843 2.8704 1.9409 H 1 UNK 0.0387
40 H3 -1.5155 2.7431 -1.4457 H 1 UNK 0.0783
41 H4 -1.6098 1.4381 -2.6312 H 1 UNK 0.0783
42 H5 -3.9738 3.7715 0.8338 H 1 UNK 0.0271
43 H6 -3.0242 3.9200 -0.6541 H 1 UNK 0.0271
44 H7 -1.5763 5.5252 0.3778 H 1 UNK 0.0263
45 H8 -2.4265 5.3374 1.9090 H 1 UNK 0.0263
46 H9 -4.3079 -2.3185 -1.6686 H 1 UNK 0.0383
47 H10 -5.1977 -2.4313 -0.1635 H 1 UNK 0.0383
48 H11 -0.2707 -0.7353 -1.2914 H 1 UNK 0.0622
49 H12 0.7374 3.3446 -1.3830 H 1 UNK 0.0622
50 H13 -4.8656 -0.2561 2.8927 H 1 UNK 0.0314
51 H14 -4.3710 -1.8580 2.4005 H 1 UNK 0.0314
52 H15 -5.7809 -1.1190 1.6800 H 1 UNK 0.0314
53 H16 -3.6147 6.4147 -0.6265 H 1 UNK 0.0230
54 H17 -3.1478 7.3621 0.7655 H 1 UNK 0.0230
55 H18 -4.4575 6.2122 0.8907 H 1 UNK 0.0230
56 H19 2.0539 -1.3005 -0.8841 H 1 UNK 0.0624
57 H20 3.0620 2.7792 -0.9754 H 1 UNK 0.0624
58 H21 4.7746 1.2432 -2.4547 H 1 UNK 0.0624
59 H22 -1.0166 -4.4103 0.5697 H 1 UNK 0.0428
60 H23 -0.1842 -3.7164 -0.8009 H 1 UNK 0.0428
61 H24 -0.8495 -5.3285 -0.9074 H 1 UNK 0.0428
62 H25 -3.2657 -3.2643 -2.7270 H 1 UNK 0.0428
63 H26 -2.2007 -4.6400 -2.8890 H 1 UNK 0.0428
64 H27 -1.5354 -3.0279 -2.7825 H 1 UNK 0.0428
65 H28 6.1513 -1.1383 1.5442 H 1 UNK 0.0624
66 H29 7.1162 0.7083 -2.1065 H 1 UNK 0.0618
67 H30 7.8045 -0.4826 -0.1072 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 25 2
2 2 15 2
3 3 10 1
4 3 12 1
5 3 15 am
6 4 10 2
7 4 16 1
8 5 25 1
9 5 31 1
10 5 32 1
11 6 8 ar
12 6 35 ar
13 7 9 ar
14 7 35 ar
15 8 9 ar
16 10 11 1
17 11 13 1
18 12 17 1
19 13 18 1
20 14 15 1
21 14 16 2
22 14 19 1
23 16 22 1
24 17 20 ar
25 17 21 ar
26 18 24 1
27 19 25 1
28 20 26 ar
29 21 27 ar
30 23 26 ar
31 23 27 ar
32 23 28 1
33 28 29 ar
34 28 30 ar
35 29 33 ar
36 29 35 1
37 30 34 ar
38 33 36 ar
39 34 36 ar
40 8 37 1
41 11 38 1
42 11 39 1
43 12 40 1
44 12 41 1
45 13 42 1
46 13 43 1
47 18 44 1
48 18 45 1
49 19 46 1
50 19 47 1
51 20 48 1
52 21 49 1
53 22 50 1
54 22 51 1
55 22 52 1
56 24 53 1
57 24 54 1
58 24 55 1
59 26 56 1
60 27 57 1
61 30 58 1
62 31 59 1
63 31 60 1
64 31 61 1
65 32 62 1
66 32 63 1
67 32 64 1
68 33 65 1
69 34 66 1
70 36 67 1
@<TRIPOS>MOLECULE
FDBD01780
32 33 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -5.3247 0.1879 0.1641 O.3 1 UNK -0.3763
2 O1 0.5040 -0.5301 -1.4909 O.2 1 UNK -0.2776
3 O2 4.4008 0.5834 0.1821 O.2 1 UNK -0.4499
4 O3 2.7765 1.8193 -0.2551 O.2 1 UNK -0.4655
5 N -2.5046 -0.0503 0.3777 N.pl3 1 UNK -0.1062
6 N1 -1.1319 -0.2274 -0.1459 N.ar 1 UNK 0.0637
7 N2 -0.8965 -0.4104 -1.4238 N.ar 1 UNK 0.2326
8 N3 2.3462 -0.4830 0.0012 N.2 1 UNK -0.1352
9 C -3.3473 -1.2157 0.0872 C.3 1 UNK 0.0929
10 C1 -3.1283 1.1704 -0.1453 C.3 1 UNK 0.0929
11 C2 -4.7336 -1.0032 0.6877 C.3 1 UNK 0.0686
12 C3 -4.5192 1.3303 0.4609 C.3 1 UNK 0.0686
13 C4 -0.0202 -0.2135 0.6487 C.ar 1 UNK 0.2977
14 C5 1.0160 -0.4074 -0.2243 C.ar 1 UNK 0.3298
15 C6 3.0487 0.6227 -0.0417 C.2 1 UNK 0.3914
16 C7 5.0133 -0.6874 0.4605 C.3 1 UNK 0.0914
17 C8 6.5008 -0.4855 0.6567 C.3 1 UNK -0.0305
18 H 3.4555 2.4647 -0.2366 H 1 UNK 0.2969
19 H1 -2.9043 -2.0914 0.5136 H 1 UNK 0.0542
20 H2 -3.4326 -1.3390 -0.9722 H 1 UNK 0.0542
21 H3 -3.2090 1.1018 -1.2100 H 1 UNK 0.0542
22 H4 -2.5271 2.0170 0.1129 H 1 UNK 0.0542
23 H5 -5.3546 -1.8406 0.4467 H 1 UNK 0.0577
24 H6 -4.6416 -0.9079 1.7495 H 1 UNK 0.0577
25 H7 -4.4317 1.4342 1.5222 H 1 UNK 0.0577
26 H8 -4.9823 2.2001 0.0440 H 1 UNK 0.0577
27 H9 0.0272 -0.0861 1.6717 H 1 UNK 0.1493
28 H10 4.8469 -1.3533 -0.3604 H 1 UNK 0.0695
29 H11 4.5858 -1.1083 1.3465 H 1 UNK 0.0695
30 H12 6.9238 -0.0646 -0.2315 H 1 UNK 0.0262
31 H13 6.9648 -1.4278 0.8609 H 1 UNK 0.0262
32 H14 6.6651 0.1787 1.4794 H 1 UNK 0.0262
@<TRIPOS>BOND
1 1 11 1
2 1 12 1
3 2 7 ar
4 2 14 ar
5 3 15 1
6 3 16 1
7 4 15 1
8 5 6 1
9 5 9 1
10 5 10 1
11 6 7 ar
12 6 13 ar
13 8 14 1
14 8 15 2
15 9 11 1
16 10 12 1
17 13 14 ar
18 16 17 1
19 4 18 1
20 9 19 1
21 9 20 1
22 10 21 1
23 10 22 1
24 11 23 1
25 11 24 1
26 12 25 1
27 12 26 1
28 13 27 1
29 16 28 1
30 16 29 1
31 17 30 1
32 17 31 1
33 17 32 1
@<TRIPOS>MOLECULE
FDBD01781
31 32 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 1.7622 -0.0842 0.0136 N.pl3 1 UNK -0.2762
2 N1 -0.4545 0.7416 -0.0480 N.ar 1 UNK -0.0183
3 N2 -2.4070 -0.6593 0.0278 N.ar 1 UNK -0.1703
4 N3 -0.1645 2.0669 -0.1270 N.ar 1 UNK -0.1423
5 N4 -2.4210 1.7613 -0.1199 N.ar 1 UNK -0.1507
6 C 0.4226 -0.3482 0.0228 C.ar 1 UNK 0.3082
7 C1 2.6215 -0.4809 1.1213 C.3 1 UNK 0.0145
8 C2 2.4377 0.3759 -1.1926 C.3 1 UNK 0.0145
9 C3 -0.1018 -1.5823 0.0954 C.ar 1 UNK 0.0503
10 C4 -1.8434 0.5791 -0.0450 C.ar 1 UNK 0.4409
11 C5 -1.5926 -1.6709 0.0933 C.ar 1 UNK 0.0542
12 C6 2.5401 0.5172 2.2639 C.3 1 UNK -0.0492
13 C7 2.7681 -0.7860 -2.1139 C.3 1 UNK -0.0492
14 C8 -2.1952 -3.0514 0.1757 C.3 1 UNK -0.0218
15 C9 -1.3722 2.6211 -0.1676 C.ar 1 UNK 0.1573
16 H 0.7167 2.5055 -0.1487 H 1 UNK 0.2384
17 H1 3.6330 -0.5351 0.7765 H 1 UNK 0.0463
18 H2 2.2939 -1.4343 1.4800 H 1 UNK 0.0463
19 H3 3.3449 0.8718 -0.9171 H 1 UNK 0.0463
20 H4 1.7847 1.0456 -1.7123 H 1 UNK 0.0463
21 H5 0.4931 -2.4238 0.1497 H 1 UNK 0.0717
22 H6 2.8647 1.4778 1.9222 H 1 UNK 0.0245
23 H7 3.1692 0.1928 3.0664 H 1 UNK 0.0245
24 H8 1.5291 0.5839 2.6079 H 1 UNK 0.0245
25 H9 3.4214 -1.4667 -1.6092 H 1 UNK 0.0245
26 H10 3.2495 -0.4166 -2.9952 H 1 UNK 0.0245
27 H11 1.8660 -1.2930 -2.3861 H 1 UNK 0.0245
28 H12 -3.2625 -2.9759 0.1656 H 1 UNK 0.0293
29 H13 -1.8797 -3.5248 1.0819 H 1 UNK 0.0293
30 H14 -1.8708 -3.6327 -0.6620 H 1 UNK 0.0293
31 H15 -1.5040 3.6426 -0.2315 H 1 UNK 0.1083
@<TRIPOS>BOND
1 1 6 1
2 1 7 1
3 1 8 1
4 2 4 ar
5 2 6 ar
6 2 10 ar
7 3 10 ar
8 3 11 ar
9 4 15 ar
10 5 10 ar
11 5 15 ar
12 6 9 ar
13 7 12 1
14 8 13 1
15 9 11 ar
16 11 14 1
17 4 16 1
18 7 17 1
19 7 18 1
20 8 19 1
21 8 20 1
22 9 21 1
23 12 22 1
24 12 23 1
25 12 24 1
26 13 25 1
27 13 26 1
28 13 27 1
29 14 28 1
30 14 29 1
31 14 30 1
32 15 31 1
@<TRIPOS>MOLECULE
FDBD01782
41 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 1.2193 3.3090 -0.2567 O.2 1 UNK -0.2972
2 N -2.8378 -0.6904 0.2088 N.4 1 UNK 0.2393
3 N1 0.1732 1.4779 0.4045 N.ar 1 UNK -0.1171
4 N2 2.0744 2.1640 -0.4915 N.ar 1 UNK -0.1557
5 N3 -0.8917 3.6495 0.6261 N.2 1 UNK -0.2027
6 C -1.7844 0.2080 -0.2622 C.3 1 UNK 0.0293
7 C1 -0.8772 0.6130 0.8925 C.3 1 UNK 0.1969
8 C2 -2.2561 -1.9004 0.7886 C.3 1 UNK -0.0346
9 C3 -3.7447 -1.0332 -0.8861 C.3 1 UNK -0.0346
10 C4 1.4063 1.1138 -0.0657 C.ar 1 UNK 0.3235
11 C5 -3.3341 -2.8186 1.3389 C.3 1 UNK -0.0245
12 C6 -4.3589 0.2130 -1.5009 C.3 1 UNK -0.0245
13 C7 0.0531 2.8374 0.3067 C.ar 1 UNK 0.5001
14 C8 1.9805 -0.2380 -0.1265 C.ar 1 UNK 0.0679
15 C9 2.7227 -0.7335 0.9482 C.ar 1 UNK -0.0466
16 C10 1.7858 -1.0326 -1.2586 C.ar 1 UNK -0.0466
17 C11 3.2675 -2.0163 0.8908 C.ar 1 UNK -0.0609
18 C12 2.3304 -2.3154 -1.3158 C.ar 1 UNK -0.0609
19 C13 3.0714 -2.8072 -0.2411 C.ar 1 UNK -0.0617
20 H -3.3724 -0.2101 0.9326 H 1 UNK 0.2035
21 H1 2.9747 2.1703 -0.8897 H 1 UNK 0.2137
22 H2 -0.7830 4.6159 0.4726 H 1 UNK 0.1962
23 H3 -2.2307 1.0842 -0.6841 H 1 UNK 0.0878
24 H4 -1.2003 -0.2991 -1.0015 H 1 UNK 0.0878
25 H5 -1.4514 1.1322 1.6311 H 1 UNK 0.1089
26 H6 -0.4427 -0.2631 1.3268 H 1 UNK 0.1089
27 H7 -1.5945 -1.6237 1.5827 H 1 UNK 0.0812
28 H8 -1.7254 -2.4230 0.0204 H 1 UNK 0.0812
29 H9 -4.5270 -1.6582 -0.5088 H 1 UNK 0.0812
30 H10 -3.1856 -1.5439 -1.6421 H 1 UNK 0.0812
31 H11 -3.8756 -2.3110 2.1097 H 1 UNK 0.0281
32 H12 -2.8803 -3.6995 1.7426 H 1 UNK 0.0281
33 H13 -4.0056 -3.0920 0.5520 H 1 UNK 0.0281
34 H14 -4.9226 0.7368 -0.7574 H 1 UNK 0.0281
35 H15 -5.0050 -0.0679 -2.3062 H 1 UNK 0.0281
36 H16 -3.5816 0.8478 -1.8721 H 1 UNK 0.0281
37 H17 2.8682 -0.1493 1.7864 H 1 UNK 0.0626
38 H18 1.2379 -0.6698 -2.0543 H 1 UNK 0.0626
39 H19 3.8157 -2.3802 1.6859 H 1 UNK 0.0618
40 H20 2.1851 -2.9007 -2.1532 H 1 UNK 0.0618
41 H21 3.4745 -3.7563 -0.2836 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 4 ar
2 1 13 ar
3 2 6 1
4 2 8 1
5 2 9 1
6 3 7 1
7 3 10 ar
8 3 13 ar
9 4 10 ar
10 5 13 2
11 6 7 1
12 8 11 1
13 9 12 1
14 10 14 1
15 14 15 ar
16 14 16 ar
17 15 17 ar
18 16 18 ar
19 17 19 ar
20 18 19 ar
21 2 20 1
22 4 21 1
23 5 22 1
24 6 23 1
25 6 24 1
26 7 25 1
27 7 26 1
28 8 27 1
29 8 28 1
30 9 29 1
31 9 30 1
32 11 31 1
33 11 32 1
34 11 33 1
35 12 34 1
36 12 35 1
37 12 36 1
38 15 37 1
39 16 38 1
40 17 39 1
41 18 40 1
42 19 41 1
@<TRIPOS>MOLECULE
FDBD01783
49 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 7.1699 1.2698 0.9677 F 1 UNK -0.1659
2 F1 5.6932 0.4700 2.3402 F 1 UNK -0.1659
3 F2 6.4173 -0.7518 0.6935 F 1 UNK -0.1659
4 O -8.2343 1.6665 -0.1477 O.3 1 UNK -0.3693
5 O1 -2.3882 -0.9247 0.0826 O.3 1 UNK -0.4557
6 O2 -0.7939 0.6351 0.6521 O.2 1 UNK -0.2448
7 N -5.8646 0.2263 0.4938 N.4 1 UNK 0.2409
8 N1 1.4575 0.1574 -0.7859 N.pl3 1 UNK -0.2988
9 N2 2.0209 -2.1384 -0.9655 N.ar 1 UNK -0.2394
10 C -7.1605 -0.4515 0.3497 C.3 1 UNK -0.0077
11 C1 -5.8286 1.4284 -0.3505 C.3 1 UNK -0.0077
12 C2 -4.7662 -0.6771 0.1574 C.3 1 UNK 0.0034
13 C3 -8.2912 0.5139 0.6935 C.3 1 UNK 0.0878
14 C4 -6.9903 2.3496 0.0109 C.3 1 UNK 0.0878
15 C5 -3.4244 -0.0067 0.4060 C.3 1 UNK 0.1323
16 C6 -1.1148 -0.4733 0.2523 C.2 1 UNK 0.3427
17 C7 -0.1309 -1.5212 -0.1195 C.ar 1 UNK 0.0989
18 C8 1.1057 -1.2056 -0.6189 C.ar 1 UNK 0.1369
19 C9 2.6878 0.8310 -0.7327 C.ar 1 UNK 0.0329
20 C10 -0.4876 -2.8403 0.0490 C.ar 1 UNK -0.0430
21 C11 3.7156 0.3573 0.0884 C.ar 1 UNK -0.0289
22 C12 4.9386 1.0260 0.1398 C.ar 1 UNK 0.0566
23 C13 2.8952 1.9800 -1.5023 C.ar 1 UNK -0.0405
24 C14 5.1400 2.1717 -0.6298 C.ar 1 UNK -0.0500
25 C15 4.1182 2.6488 -1.4509 C.ar 1 UNK -0.0595
26 C16 0.4274 -3.8289 -0.2963 C.ar 1 UNK -0.0427
27 C17 6.0312 0.5167 1.0175 C.3 1 UNK 0.4175
28 C18 1.6569 -3.4291 -0.7945 C.ar 1 UNK 0.0297
29 H -5.7506 0.5081 1.4674 H 1 UNK 0.2036
30 H1 0.6908 0.7451 -0.9759 H 1 UNK 0.1536
31 H2 -7.1973 -1.2915 1.0115 H 1 UNK 0.0837
32 H3 -7.2748 -0.7830 -0.6612 H 1 UNK 0.0837
33 H4 -5.9084 1.1428 -1.3786 H 1 UNK 0.0837
34 H5 -4.9054 1.9449 -0.1902 H 1 UNK 0.0837
35 H6 -4.8377 -0.9479 -0.8753 H 1 UNK 0.0848
36 H7 -4.8355 -1.5482 0.7749 H 1 UNK 0.0848
37 H8 -9.2305 0.0211 0.5533 H 1 UNK 0.0613
38 H9 -8.1865 0.8224 1.7127 H 1 UNK 0.0613
39 H10 -6.8878 2.6639 1.0285 H 1 UNK 0.0613
40 H11 -6.9752 3.1993 -0.6393 H 1 UNK 0.0613
41 H12 -3.3381 0.8647 -0.2089 H 1 UNK 0.0752
42 H13 -3.3468 0.2829 1.4331 H 1 UNK 0.0752
43 H14 -1.4159 -3.0905 0.4242 H 1 UNK 0.0627
44 H15 3.5688 -0.4903 0.6586 H 1 UNK 0.0642
45 H16 2.1406 2.3345 -2.1106 H 1 UNK 0.0636
46 H17 6.0449 2.6664 -0.5918 H 1 UNK 0.0623
47 H18 4.2671 3.4965 -2.0203 H 1 UNK 0.0618
48 H19 0.1979 -4.8289 -0.1850 H 1 UNK 0.0633
49 H20 2.3368 -4.1619 -1.0509 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 27 1
2 2 27 1
3 3 27 1
4 4 13 1
5 4 14 1
6 5 15 1
7 5 16 1
8 6 16 2
9 7 10 1
10 7 11 1
11 7 12 1
12 8 18 1
13 8 19 1
14 9 18 ar
15 9 28 ar
16 10 13 1
17 11 14 1
18 12 15 1
19 16 17 1
20 17 18 ar
21 17 20 ar
22 19 21 ar
23 19 23 ar
24 20 26 ar
25 21 22 ar
26 22 24 ar
27 22 27 1
28 23 25 ar
29 24 25 ar
30 26 28 ar
31 7 29 1
32 8 30 1
33 10 31 1
34 10 32 1
35 11 33 1
36 11 34 1
37 12 35 1
38 12 36 1
39 13 37 1
40 13 38 1
41 14 39 1
42 14 40 1
43 15 41 1
44 15 42 1
45 20 43 1
46 21 44 1
47 23 45 1
48 24 46 1
49 25 47 1
50 26 48 1
51 28 49 1
@<TRIPOS>MOLECULE
FDBD01784
59 61 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -8.6331 0.7813 0.9064 F 1 UNK -0.2055
2 O 2.6151 2.2182 -1.1463 O.2 1 UNK -0.2695
3 O1 -2.9407 0.2491 -1.6768 O.2 1 UNK -0.2921
4 N 4.7561 0.1762 0.3319 N.4 1 UNK 0.2464
5 N1 0.6383 -0.7564 0.5907 N.4 1 UNK 0.2356
6 N2 3.7156 2.7391 0.8061 N.am 1 UNK -0.3244
7 C 3.3145 0.4169 0.2742 C.3 1 UNK 0.0768
8 C1 2.6865 0.1513 1.6481 C.3 1 UNK 0.0422
9 C2 2.6777 -0.4864 -0.7893 C.3 1 UNK 0.0422
10 C3 1.1544 0.1821 1.5958 C.3 1 UNK -0.0259
11 C4 1.1459 -0.4309 -0.7485 C.3 1 UNK -0.0259
12 C5 5.0304 -1.1976 0.7760 C.3 1 UNK -0.0309
13 C6 5.3750 0.4460 -0.9735 C.3 1 UNK -0.0309
14 C7 6.5344 -1.4510 0.8890 C.3 1 UNK -0.0123
15 C8 6.8905 0.2465 -0.9176 C.3 1 UNK -0.0123
16 C9 3.1657 1.8687 -0.1051 C.2 1 UNK 0.2622
17 C10 7.2477 -1.1509 -0.4244 C.3 1 UNK -0.0434
18 C11 -0.8245 -0.7585 0.5964 C.3 1 UNK -0.0315
19 C12 -1.3561 -1.7841 -0.4069 C.3 1 UNK -0.0055
20 C13 -2.8864 -1.8236 -0.4418 C.3 1 UNK 0.0153
21 C14 -3.5142 -0.5171 -0.9062 C.2 1 UNK 0.1634
22 C15 -4.8813 -0.1703 -0.4232 C.ar 1 UNK 0.0176
23 C16 -5.7594 -1.1914 -0.1360 C.ar 1 UNK -0.0486
24 C17 -5.2151 1.1580 -0.2806 C.ar 1 UNK -0.0486
25 C18 -7.0381 -0.8670 0.3173 C.ar 1 UNK -0.0258
26 C19 -6.4937 1.4823 0.1727 C.ar 1 UNK -0.0258
27 C20 -7.4053 0.4698 0.4717 C.ar 1 UNK 0.1234
28 H 5.1673 0.8148 1.0127 H 1 UNK 0.2044
29 H1 0.9678 -1.6906 0.8339 H 1 UNK 0.2033
30 H2 3.6702 3.7099 0.6489 H 1 UNK 0.1451
31 H3 4.1547 2.3916 1.6158 H 1 UNK 0.1451
32 H4 3.0238 0.9012 2.3328 H 1 UNK 0.0380
33 H5 2.9865 -0.8257 1.9650 H 1 UNK 0.0380
34 H6 2.9914 -1.4950 -0.6185 H 1 UNK 0.0380
35 H7 2.9953 -0.1395 -1.7504 H 1 UNK 0.0380
36 H8 0.7669 -0.0871 2.5562 H 1 UNK 0.0817
37 H9 0.8443 1.1704 1.3274 H 1 UNK 0.0817
38 H10 0.8252 0.5550 -1.0132 H 1 UNK 0.0817
39 H11 0.7621 -1.1510 -1.4407 H 1 UNK 0.0817
40 H12 4.6129 -1.8833 0.0686 H 1 UNK 0.0815
41 H13 4.5894 -1.3368 1.7409 H 1 UNK 0.0815
42 H14 5.1660 1.4564 -1.2570 H 1 UNK 0.0815
43 H15 4.9689 -0.2378 -1.6894 H 1 UNK 0.0815
44 H16 6.6965 -2.4767 1.1470 H 1 UNK 0.0317
45 H17 6.9299 -0.8034 1.6434 H 1 UNK 0.0317
46 H18 7.3129 0.9697 -0.2516 H 1 UNK 0.0317
47 H19 7.2835 0.3665 -1.9056 H 1 UNK 0.0317
48 H20 6.9510 -1.8703 -1.1588 H 1 UNK 0.0269
49 H21 8.3044 -1.2022 -0.2644 H 1 UNK 0.0269
50 H22 -1.1802 0.2146 0.3290 H 1 UNK 0.0814
51 H23 -1.1691 -1.0175 1.5757 H 1 UNK 0.0814
52 H24 -0.9930 -2.7528 -0.1338 H 1 UNK 0.0321
53 H25 -1.0137 -1.4984 -1.3796 H 1 UNK 0.0321
54 H26 -3.2427 -2.0397 0.5437 H 1 UNK 0.0347
55 H27 -3.1670 -2.5774 -1.1475 H 1 UNK 0.0347
56 H28 -5.4771 -2.1770 -0.2538 H 1 UNK 0.0625
57 H29 -4.5327 1.8990 -0.5047 H 1 UNK 0.0625
58 H30 -7.7126 -1.6161 0.5385 H 1 UNK 0.0646
59 H31 -6.7653 2.4714 0.2869 H 1 UNK 0.0646
@<TRIPOS>BOND
1 1 27 1
2 2 16 2
3 3 21 2
4 4 7 1
5 4 12 1
6 4 13 1
7 5 10 1
8 5 11 1
9 5 18 1
10 6 16 am
11 7 8 1
12 7 9 1
13 7 16 1
14 8 10 1
15 9 11 1
16 12 14 1
17 13 15 1
18 14 17 1
19 15 17 1
20 18 19 1
21 19 20 1
22 20 21 1
23 21 22 1
24 22 23 ar
25 22 24 ar
26 23 25 ar
27 24 26 ar
28 25 27 ar
29 26 27 ar
30 4 28 1
31 5 29 1
32 6 30 1
33 6 31 1
34 8 32 1
35 8 33 1
36 9 34 1
37 9 35 1
38 10 36 1
39 10 37 1
40 11 38 1
41 11 39 1
42 12 40 1
43 12 41 1
44 13 42 1
45 13 43 1
46 14 44 1
47 14 45 1
48 15 46 1
49 15 47 1
50 17 48 1
51 17 49 1
52 18 50 1
53 18 51 1
54 19 52 1
55 19 53 1
56 20 54 1
57 20 55 1
58 23 56 1
59 24 57 1
60 25 58 1
61 26 59 1
@<TRIPOS>MOLECULE
FDBD01785
40 40 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.9448 -0.6107 1.0690 O.3 1 UNK -0.4221
2 O1 -1.4637 0.0346 -1.1175 O.2 1 UNK -0.2443
3 O2 5.2572 -1.2938 -0.8255 O.2 1 UNK -0.2758
4 N -4.1497 0.0201 -0.3443 N.4 1 UNK 0.2428
5 N1 4.3358 0.7102 0.0073 N.am 1 UNK -0.2857
6 C -5.5171 -0.3765 -0.0094 C.3 1 UNK -0.0343
7 C1 -3.9456 1.4403 -0.0615 C.3 1 UNK -0.0343
8 C2 -3.1859 -0.7925 0.3970 C.3 1 UNK 0.0676
9 C3 -5.7657 -1.8350 -0.3540 C.3 1 UNK -0.0245
10 C4 -4.9392 2.3003 -0.8240 C.3 1 UNK -0.0245
11 C5 -1.7901 -0.3973 -0.0199 C.2 1 UNK 0.3581
12 C6 0.3851 -0.2776 0.8004 C.ar 1 UNK 0.1319
13 C7 3.0073 0.3781 0.2739 C.ar 1 UNK 0.0336
14 C8 1.2204 -1.2476 0.2925 C.ar 1 UNK -0.0175
15 C9 0.8095 1.0075 1.0554 C.ar 1 UNK -0.0175
16 C10 2.5486 -0.9155 0.0259 C.ar 1 UNK -0.0370
17 C11 2.1378 1.3398 0.7887 C.ar 1 UNK -0.0370
18 C12 5.3471 -0.1128 -0.5059 C.2 1 UNK 0.2141
19 C13 6.6529 0.6282 -0.6483 C.3 1 UNK 0.0125
20 H -4.0034 -0.1348 -1.3418 H 1 UNK 0.2039
21 H1 4.5953 1.6392 0.2044 H 1 UNK 0.1548
22 H2 -6.2023 0.2339 -0.5597 H 1 UNK 0.0812
23 H3 -5.6591 -0.2480 1.0433 H 1 UNK 0.0812
24 H4 -2.9526 1.7146 -0.3506 H 1 UNK 0.0812
25 H5 -4.0916 1.6017 0.9861 H 1 UNK 0.0812
26 H6 -3.3462 -1.8278 0.1792 H 1 UNK 0.0933
27 H7 -3.3093 -0.6327 1.4478 H 1 UNK 0.0933
28 H8 -5.6278 -1.9817 -1.4049 H 1 UNK 0.0281
29 H9 -6.7672 -2.0993 -0.0854 H 1 UNK 0.0281
30 H10 -5.0773 -2.4513 0.1856 H 1 UNK 0.0281
31 H11 -4.8070 2.1510 -1.8753 H 1 UNK 0.0281
32 H12 -4.7750 3.3306 -0.5866 H 1 UNK 0.0281
33 H13 -5.9354 2.0249 -0.5471 H 1 UNK 0.0281
34 H14 0.8704 -2.2016 0.1127 H 1 UNK 0.0655
35 H15 0.1576 1.7110 1.4364 H 1 UNK 0.0655
36 H16 3.1919 -1.6270 -0.3549 H 1 UNK 0.0637
37 H17 2.4772 2.2970 0.9722 H 1 UNK 0.0637
38 H18 7.3969 -0.0325 -1.0418 H 1 UNK 0.0323
39 H19 6.9656 0.9872 0.3099 H 1 UNK 0.0323
40 H20 6.5227 1.4557 -1.3141 H 1 UNK 0.0323
@<TRIPOS>BOND
1 1 11 1
2 1 12 1
3 2 11 2
4 3 18 2
5 4 6 1
6 4 7 1
7 4 8 1
8 5 13 1
9 5 18 am
10 6 9 1
11 7 10 1
12 8 11 1
13 12 14 ar
14 12 15 ar
15 13 16 ar
16 13 17 ar
17 14 16 ar
18 15 17 ar
19 18 19 1
20 4 20 1
21 5 21 1
22 6 22 1
23 6 23 1
24 7 24 1
25 7 25 1
26 8 26 1
27 8 27 1
28 9 28 1
29 9 29 1
30 9 30 1
31 10 31 1
32 10 32 1
33 10 33 1
34 14 34 1
35 15 35 1
36 16 36 1
37 17 37 1
38 19 38 1
39 19 39 1
40 19 40 1
@<TRIPOS>MOLECULE
FDBD01786
54 56 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl -6.5198 3.2282 0.1761 Cl 1 UNK -0.0835
2 S -3.0390 -0.3195 -1.7792 S.O2 1 UNK 0.0750
3 O -2.8761 0.5552 -2.9275 O.2 1 UNK -0.1498
4 O1 -4.0791 -1.3329 -1.7679 O.2 1 UNK -0.1498
5 O2 9.7077 0.9651 -0.8519 O.co2 1 UNK -0.5498
6 O3 8.8447 -0.1657 0.9182 O.co2 1 UNK -0.5498
7 N -0.1641 0.8356 0.2578 N.4 1 UNK 0.2359
8 N1 -1.5273 -1.0782 -1.4690 N.pl3 1 UNK -0.2056
9 C -1.2861 0.2845 1.0317 C.3 1 UNK 0.0327
10 C1 -2.6021 0.9734 0.7181 C.ar 1 UNK 0.0314
11 C2 -1.3878 -1.2270 0.9599 C.ar 1 UNK 0.0273
12 C3 -3.3998 0.7691 -0.4195 C.ar 1 UNK 0.1189
13 C4 -1.4888 -1.8883 -0.2722 C.ar 1 UNK 0.0598
14 C5 1.0929 0.2962 0.7401 C.3 1 UNK -0.0328
15 C6 2.2622 0.8956 -0.0408 C.3 1 UNK -0.0126
16 C7 3.5998 0.3535 0.4687 C.3 1 UNK -0.0482
17 C8 -3.0576 1.9141 1.6699 C.ar 1 UNK -0.0496
18 C9 4.8103 0.9008 -0.2937 C.3 1 UNK -0.0525
19 C10 -1.4260 -1.9866 2.1404 C.ar 1 UNK -0.0511
20 C11 -4.6087 1.4726 -0.5776 C.ar 1 UNK -0.0162
21 C12 -1.6702 -3.2772 -0.3169 C.ar 1 UNK -0.0386
22 C13 -0.8262 -1.6333 -2.6591 C.3 1 UNK 0.0236
23 C14 6.1787 0.4097 0.1873 C.3 1 UNK -0.0480
24 C15 -4.2561 2.6103 1.5072 C.ar 1 UNK -0.0428
25 C16 -1.5721 -3.3732 2.0915 C.ar 1 UNK -0.0612
26 C17 -5.0344 2.3866 0.3817 C.ar 1 UNK 0.0429
27 C18 -1.6986 -4.0170 0.8640 C.ar 1 UNK -0.0599
28 C19 7.3433 0.9386 -0.6492 C.3 1 UNK -0.0132
29 C20 8.6801 0.5097 -0.0881 C.2 1 UNK 0.0417
30 H -0.1543 1.8508 0.3557 H 1 UNK 0.2023
31 H1 -0.2803 0.5803 -0.7229 H 1 UNK 0.2023
32 H2 -1.0623 0.5047 2.0546 H 1 UNK 0.0958
33 H3 1.0923 -0.7664 0.6144 H 1 UNK 0.0814
34 H4 1.2030 0.5430 1.7754 H 1 UNK 0.0814
35 H5 2.2499 1.9594 0.0732 H 1 UNK 0.0317
36 H6 2.1565 0.6268 -1.0711 H 1 UNK 0.0317
37 H7 3.5923 -0.7121 0.3725 H 1 UNK 0.0267
38 H8 3.7000 0.6680 1.4865 H 1 UNK 0.0267
39 H9 -2.4863 2.0915 2.5109 H 1 UNK 0.0623
40 H10 4.7963 1.9674 -0.2098 H 1 UNK 0.0265
41 H11 4.7087 0.5417 -1.2965 H 1 UNK 0.0265
42 H12 -1.3451 -1.5139 3.0542 H 1 UNK 0.0623
43 H13 -5.1872 1.3084 -1.4163 H 1 UNK 0.0652
44 H14 -1.7829 -3.7530 -1.2257 H 1 UNK 0.0637
45 H15 -0.9212 -0.9522 -3.4789 H 1 UNK 0.0446
46 H16 -1.2630 -2.5734 -2.9241 H 1 UNK 0.0446
47 H17 0.2095 -1.7733 -2.4298 H 1 UNK 0.0446
48 H18 6.1891 -0.6594 0.1451 H 1 UNK 0.0269
49 H19 6.3134 0.7772 1.1832 H 1 UNK 0.0269
50 H20 -4.5619 3.2891 2.2219 H 1 UNK 0.0632
51 H21 -1.5864 -3.9216 2.9656 H 1 UNK 0.0618
52 H22 -1.8134 -5.0420 0.8282 H 1 UNK 0.0618
53 H23 7.3012 2.0077 -0.6641 H 1 UNK 0.0325
54 H24 7.2529 0.5355 -1.6362 H 1 UNK 0.0325
@<TRIPOS>BOND
1 1 26 1
2 2 3 2
3 2 4 2
4 2 8 1
5 2 12 1
6 5 29 ar
7 6 29 ar
8 7 9 1
9 7 14 1
10 8 13 1
11 8 22 1
12 9 10 1
13 9 11 1
14 10 12 ar
15 10 17 ar
16 11 13 ar
17 11 19 ar
18 12 20 ar
19 13 21 ar
20 14 15 1
21 15 16 1
22 16 18 1
23 17 24 ar
24 18 23 1
25 19 25 ar
26 20 26 ar
27 21 27 ar
28 23 28 1
29 24 26 ar
30 25 27 ar
31 28 29 1
32 7 30 1
33 7 31 1
34 9 32 1
35 14 33 1
36 14 34 1
37 15 35 1
38 15 36 1
39 16 37 1
40 16 38 1
41 17 39 1
42 18 40 1
43 18 41 1
44 19 42 1
45 20 43 1
46 21 44 1
47 22 45 1
48 22 46 1
49 22 47 1
50 23 48 1
51 23 49 1
52 24 50 1
53 25 51 1
54 27 52 1
55 28 53 1
56 28 54 1
@<TRIPOS>MOLECULE
FDBD01787
48 51 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.6676 1.1209 -0.3932 O.2 1 UNK -0.2966
2 N 4.5564 0.6661 -1.1041 N.4 1 UNK -0.2471
3 N1 -2.9815 -1.5567 -0.0399 N.4 1 UNK 0.2359
4 N2 4.6766 0.7379 1.1250 N.4 1 UNK -0.2471
5 C 1.2732 -1.1571 -0.5181 C.3 1 UNK 0.0258
6 C1 1.7267 -1.6271 0.8863 C.3 1 UNK -0.0356
7 C2 2.4423 -0.7247 -1.4350 C.3 1 UNK 0.0225
8 C3 2.5945 -0.5973 1.6446 C.3 1 UNK 0.0137
9 C4 3.4820 -0.0320 -0.6389 C.3 1 UNK 0.1453
10 C5 3.5797 0.0217 0.7313 C.3 1 UNK 0.1446
11 C6 0.2716 -0.0459 -0.3758 C.2 1 UNK 0.1454
12 C7 -1.1550 -0.3688 -0.2201 C.3 1 UNK 0.0656
13 C8 -2.2138 0.5377 -0.0761 C.3 1 UNK 0.0164
14 C9 -3.3694 -0.2380 0.0374 C.3 1 UNK -0.0174
15 C10 -1.6242 -1.6411 -0.1977 C.3 1 UNK -0.0217
16 C11 5.2454 1.1102 -0.0041 C.3 1 UNK 0.2427
17 C12 -2.3314 1.9410 -0.0279 C.3 1 UNK -0.0443
18 C13 -4.6421 0.3217 0.1974 C.3 1 UNK -0.0094
19 C14 -3.8664 -2.6992 0.0345 C.3 1 UNK -0.0428
20 C15 -3.5980 2.5149 0.1319 C.3 1 UNK -0.0524
21 C16 -4.7342 1.7157 0.2426 C.3 1 UNK -0.0480
22 H 4.7923 0.8215 -2.0472 H 1 UNK 0.3104
23 H1 -3.6712 -2.3062 0.0142 H 1 UNK 0.2034
24 H2 4.9738 0.9314 2.0434 H 1 UNK 0.3104
25 H3 0.8234 -2.0000 -0.9998 H 1 UNK 0.0382
26 H4 2.2946 -2.5268 0.7728 H 1 UNK 0.0276
27 H5 0.8389 -1.7702 1.4662 H 1 UNK 0.0276
28 H6 2.0739 -0.0618 -2.1898 H 1 UNK 0.0357
29 H7 2.8701 -1.5929 -1.8913 H 1 UNK 0.0357
30 H8 3.1130 -1.0911 2.4397 H 1 UNK 0.0350
31 H9 1.9588 0.1680 2.0384 H 1 UNK 0.0350
32 H10 -0.2189 0.1406 -0.3156 H 1 UNK 0.0435
33 H11 -1.5712 1.3916 -0.1287 H 1 UNK 0.0364
34 H12 -4.4322 -0.2251 0.1602 H 1 UNK 0.0854
35 H13 -1.3898 -2.1369 -1.1165 H 1 UNK 0.0821
36 H14 -1.1783 -2.2020 0.5969 H 1 UNK 0.0821
37 H15 6.1100 1.6714 -0.0549 H 1 UNK 0.1581
38 H16 -1.9298 2.3201 -0.9444 H 1 UNK 0.0270
39 H17 -1.8154 2.2090 0.8703 H 1 UNK 0.0270
40 H18 -5.0451 -0.0558 1.1139 H 1 UNK 0.0320
41 H19 -5.1753 0.0424 -0.6872 H 1 UNK 0.0320
42 H20 -3.2878 -3.5993 0.0311 H 1 UNK 0.0778
43 H21 -4.5252 -2.6955 -0.8086 H 1 UNK 0.0778
44 H22 -4.4405 -2.6476 0.9360 H 1 UNK 0.0778
45 H23 -3.7537 3.1513 -0.7141 H 1 UNK 0.0265
46 H24 -3.5325 2.9700 1.0981 H 1 UNK 0.0265
47 H25 -5.1876 1.9602 1.1804 H 1 UNK 0.0267
48 H26 -5.2708 1.9448 -0.6543 H 1 UNK 0.0267
@<TRIPOS>BOND
1 1 11 2
2 2 9 1
3 2 16 1
4 3 14 1
5 3 15 1
6 3 19 1
7 4 10 1
8 4 16 1
9 5 6 1
10 5 7 1
11 5 11 1
12 6 8 1
13 7 9 1
14 8 10 1
15 9 10 1
16 11 12 1
17 12 13 1
18 12 15 1
19 13 14 1
20 13 17 1
21 14 18 1
22 17 20 1
23 18 21 1
24 20 21 1
25 2 22 1
26 3 23 1
27 4 24 1
28 5 25 1
29 6 26 1
30 6 27 1
31 7 28 1
32 7 29 1
33 8 30 1
34 8 31 1
35 12 32 1
36 13 33 1
37 14 34 1
38 15 35 1
39 15 36 1
40 16 37 1
41 17 38 1
42 17 39 1
43 18 40 1
44 18 41 1
45 19 42 1
46 19 43 1
47 19 44 1
48 20 45 1
49 20 46 1
50 21 47 1
51 21 48 1
@<TRIPOS>MOLECULE
FDBD01788
62 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 3.6303 -3.0436 -0.2970 F 1 UNK -0.1659
2 F1 5.5836 -2.1673 0.0507 F 1 UNK -0.1659
3 F2 4.1370 -2.2697 1.6710 F 1 UNK -0.1659
4 F3 3.7600 4.1237 0.3648 F 1 UNK -0.1659
5 F4 4.2448 3.0043 2.1581 F 1 UNK -0.1659
6 F5 5.6773 3.1106 0.5256 F 1 UNK -0.1659
7 O -0.0975 0.1630 -1.7530 O.3 1 UNK -0.3660
8 O1 -7.0265 2.8417 -0.3107 O.2 1 UNK -0.2758
9 N -2.8137 0.1856 -1.0687 N.4 1 UNK 0.2378
10 N1 -5.0750 1.6938 0.2857 N.am 1 UNK -0.3047
11 C -4.6764 0.3261 0.5745 C.3 1 UNK 0.0748
12 C1 -3.6475 0.2649 1.7099 C.3 1 UNK -0.0209
13 C2 -1.7669 -0.0012 -0.0370 C.3 1 UNK 0.0379
14 C3 -2.2647 0.7321 1.2411 C.3 1 UNK 0.0018
15 C4 -4.1222 -0.3529 -0.6918 C.3 1 UNK -0.0110
16 C5 -6.0138 -0.2950 1.0022 C.3 1 UNK -0.0184
17 C6 -7.0610 0.4668 0.1936 C.3 1 UNK 0.0261
18 C7 -0.5120 0.7522 -0.5371 C.3 1 UNK 0.0982
19 C8 -1.3578 -1.4770 0.1545 C.ar 1 UNK 0.0054
20 C9 -6.4348 1.8281 0.0274 C.2 1 UNK 0.2137
21 C10 -0.8476 -1.8968 1.3779 C.ar 1 UNK -0.0529
22 C11 -1.5035 -2.3739 -0.8979 C.ar 1 UNK -0.0529
23 C12 1.0593 0.8019 -2.2839 C.3 1 UNK 0.0811
24 C13 -0.4780 -3.2305 1.5511 C.ar 1 UNK -0.0613
25 C14 -1.1341 -3.7078 -0.7245 C.ar 1 UNK -0.0613
26 C15 -0.6214 -4.1360 0.5000 C.ar 1 UNK -0.0617
27 C16 2.1907 0.6897 -1.2900 C.ar 1 UNK -0.0181
28 C17 1.4132 0.1753 -3.6281 C.3 1 UNK -0.0345
29 C18 2.7208 1.8417 -0.7319 C.ar 1 UNK -0.0445
30 C19 2.6775 -0.5635 -0.9544 C.ar 1 UNK -0.0445
31 C20 3.7656 1.7380 0.1864 C.ar 1 UNK 0.0557
32 C21 3.7226 -0.6674 -0.0361 C.ar 1 UNK 0.0557
33 C22 4.2666 0.4835 0.5343 C.ar 1 UNK -0.0385
34 C23 4.2575 -2.0089 0.3368 C.3 1 UNK 0.4174
35 C24 4.3473 2.9685 0.7966 C.3 1 UNK 0.4174
36 H -2.5089 -0.2804 -1.9233 H 1 UNK 0.2024
37 H1 -2.9320 1.1913 -1.1913 H 1 UNK 0.2024
38 H2 -4.4448 2.4501 0.2741 H 1 UNK 0.1494
39 H3 -3.5739 -0.7441 2.0583 H 1 UNK 0.0290
40 H4 -3.9737 0.9159 2.4939 H 1 UNK 0.0290
41 H5 -1.5620 0.5563 2.0287 H 1 UNK 0.0328
42 H6 -2.3473 1.7708 0.9980 H 1 UNK 0.0328
43 H7 -4.0249 -1.4025 -0.5078 H 1 UNK 0.0835
44 H8 -4.8033 -0.1651 -1.4953 H 1 UNK 0.0835
45 H9 -6.1749 -0.1618 2.0516 H 1 UNK 0.0292
46 H10 -6.0492 -1.3497 0.8252 H 1 UNK 0.0292
47 H11 -7.9865 0.5315 0.7266 H 1 UNK 0.0359
48 H12 -7.3006 -0.0041 -0.7368 H 1 UNK 0.0359
49 H13 -0.7485 1.7835 -0.6966 H 1 UNK 0.0623
50 H14 0.2708 0.6888 0.1896 H 1 UNK 0.0623
51 H15 -0.7429 -1.2248 2.1541 H 1 UNK 0.0622
52 H16 -1.8830 -2.0543 -1.8028 H 1 UNK 0.0622
53 H17 0.8710 1.8420 -2.4502 H 1 UNK 0.0643
54 H18 -0.0984 -3.5473 2.4570 H 1 UNK 0.0618
55 H19 -1.2401 -4.3779 -1.5022 H 1 UNK 0.0618
56 H20 -0.3482 -5.1229 0.6282 H 1 UNK 0.0618
57 H21 1.6077 -0.8684 -3.4949 H 1 UNK 0.0258
58 H22 2.2844 0.6526 -4.0258 H 1 UNK 0.0258
59 H23 0.5958 0.3020 -4.3069 H 1 UNK 0.0258
60 H24 2.3464 2.7673 -0.9930 H 1 UNK 0.0627
61 H25 2.2710 -1.4115 -1.3795 H 1 UNK 0.0627
62 H26 5.0397 0.4068 1.2136 H 1 UNK 0.0629
@<TRIPOS>BOND
1 1 34 1
2 2 34 1
3 3 34 1
4 4 35 1
5 5 35 1
6 6 35 1
7 7 18 1
8 7 23 1
9 8 20 2
10 9 13 1
11 9 15 1
12 10 11 1
13 10 20 am
14 11 12 1
15 11 15 1
16 11 16 1
17 12 14 1
18 13 14 1
19 13 18 1
20 13 19 1
21 16 17 1
22 17 20 1
23 19 21 ar
24 19 22 ar
25 21 24 ar
26 22 25 ar
27 23 27 1
28 23 28 1
29 24 26 ar
30 25 26 ar
31 27 29 ar
32 27 30 ar
33 29 31 ar
34 30 32 ar
35 31 33 ar
36 31 35 1
37 32 33 ar
38 32 34 1
39 9 36 1
40 9 37 1
41 10 38 1
42 12 39 1
43 12 40 1
44 14 41 1
45 14 42 1
46 15 43 1
47 15 44 1
48 16 45 1
49 16 46 1
50 17 47 1
51 17 48 1
52 18 49 1
53 18 50 1
54 21 51 1
55 22 52 1
56 23 53 1
57 24 54 1
58 25 55 1
59 26 56 1
60 28 57 1
61 28 58 1
62 28 59 1
63 29 60 1
64 30 61 1
65 33 62 1
@<TRIPOS>MOLECULE
FDBD01789
58 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -3.9241 -0.8658 1.5087 O.3 1 UNK -0.4647
2 O1 -3.3407 -3.0977 1.5434 O.2 1 UNK -0.2505
3 O2 -1.4686 0.7036 0.7718 O.2 1 UNK -0.2758
4 O3 -2.3938 5.6591 0.3294 O.co2 1 UNK -0.5498
5 O4 -2.6905 4.8592 -1.7755 O.co2 1 UNK -0.5498
6 N -1.8031 -0.1526 -1.3624 N.am 1 UNK -0.3121
7 C -1.5159 -1.5372 -1.0579 C.3 1 UNK 0.0278
8 C1 -2.7451 -2.4216 -1.3433 C.3 1 UNK -0.0215
9 C2 -3.9989 -2.0355 -0.5397 C.3 1 UNK 0.0553
10 C3 -0.3062 -2.0314 -1.8724 C.3 1 UNK -0.0092
11 C4 1.0142 -1.5443 -1.3239 C.ar 1 UNK -0.0456
12 C5 -5.1618 -2.9748 -0.8571 C.3 1 UNK -0.0522
13 C6 -3.7149 -2.0937 0.9508 C.2 1 UNK 0.3100
14 C7 -1.7541 0.8564 -0.4127 C.2 1 UNK 0.2136
15 C8 1.6946 -2.3010 -0.3697 C.ar 1 UNK -0.0579
16 C9 1.5530 -0.3379 -1.7712 C.ar 1 UNK -0.0579
17 C10 -2.1038 2.2052 -1.0155 C.3 1 UNK 0.0290
18 C11 3.4525 -0.6447 -0.3101 C.ar 1 UNK -0.0179
19 C12 2.9137 -1.8512 0.1372 C.ar 1 UNK -0.0538
20 C13 2.7720 0.1118 -1.2642 C.ar 1 UNK -0.0538
21 C14 -2.0567 3.3324 0.0109 C.3 1 UNK -0.0050
22 C15 4.7168 -0.1779 0.2156 C.ar 1 UNK -0.0179
23 C16 -3.6744 -0.7776 2.9149 C.3 1 UNK 0.0897
24 C17 5.9090 -0.5393 -0.4122 C.ar 1 UNK -0.0540
25 C18 4.7440 0.6339 1.3496 C.ar 1 UNK -0.0540
26 C19 -2.4135 4.6677 -0.5995 C.2 1 UNK 0.0422
27 C20 -3.9505 0.6373 3.3768 C.3 1 UNK -0.0306
28 C21 7.1283 -0.0891 0.0942 C.ar 1 UNK -0.0612
29 C22 5.9633 1.0841 1.8559 C.ar 1 UNK -0.0612
30 C23 7.1554 0.7226 1.2281 C.ar 1 UNK -0.0617
31 H -2.0446 0.0843 -2.2869 H 1 UNK 0.1490
32 H1 -1.2788 -1.6074 -0.0169 H 1 UNK 0.0501
33 H2 -2.4927 -3.4339 -1.1059 H 1 UNK 0.0291
34 H3 -2.9881 -2.2868 -2.3766 H 1 UNK 0.0291
35 H4 -4.2651 -1.0371 -0.8176 H 1 UNK 0.0411
36 H5 -0.4071 -1.6819 -2.8787 H 1 UNK 0.0331
37 H6 -0.2999 -3.1001 -1.8192 H 1 UNK 0.0331
38 H7 -4.8987 -3.9743 -0.5803 H 1 UNK 0.0238
39 H8 -5.3734 -2.9389 -1.9054 H 1 UNK 0.0238
40 H9 -6.0276 -2.6688 -0.3078 H 1 UNK 0.0238
41 H10 1.2960 -3.1936 -0.0389 H 1 UNK 0.0620
42 H11 1.0497 0.2218 -2.4772 H 1 UNK 0.0620
43 H12 -3.0917 2.1533 -1.4233 H 1 UNK 0.0362
44 H13 -1.3778 2.4222 -1.7709 H 1 UNK 0.0362
45 H14 3.4171 -2.4109 0.8431 H 1 UNK 0.0624
46 H15 3.1706 1.0044 -1.5950 H 1 UNK 0.0624
47 H16 -1.0678 3.3904 0.4154 H 1 UNK 0.0329
48 H17 -2.7744 3.1151 0.7742 H 1 UNK 0.0329
49 H18 -2.6532 -1.0272 3.1142 H 1 UNK 0.0694
50 H19 -4.3113 -1.4595 3.4386 H 1 UNK 0.0694
51 H20 5.8889 -1.1397 -1.2513 H 1 UNK 0.0624
52 H21 3.8621 0.9014 1.8140 H 1 UNK 0.0624
53 H22 -3.3116 1.3154 2.8506 H 1 UNK 0.0262
54 H23 -3.7624 0.7126 4.4274 H 1 UNK 0.0262
55 H24 -4.9727 0.8841 3.1788 H 1 UNK 0.0262
56 H25 8.0103 -0.3566 -0.3701 H 1 UNK 0.0618
57 H26 5.9835 1.6846 2.6949 H 1 UNK 0.0618
58 H27 8.0575 1.0558 1.6027 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 13 1
2 1 23 1
3 2 13 2
4 3 14 2
5 4 26 ar
6 5 26 ar
7 6 7 1
8 6 14 am
9 7 8 1
10 7 10 1
11 8 9 1
12 9 12 1
13 9 13 1
14 10 11 1
15 11 15 ar
16 11 16 ar
17 14 17 1
18 15 19 ar
19 16 20 ar
20 17 21 1
21 18 19 ar
22 18 20 ar
23 18 22 1
24 21 26 1
25 22 24 ar
26 22 25 ar
27 23 27 1
28 24 28 ar
29 25 29 ar
30 28 30 ar
31 29 30 ar
32 6 31 1
33 7 32 1
34 8 33 1
35 8 34 1
36 9 35 1
37 10 36 1
38 10 37 1
39 12 38 1
40 12 39 1
41 12 40 1
42 15 41 1
43 16 42 1
44 17 43 1
45 17 44 1
46 19 45 1
47 20 46 1
48 21 47 1
49 21 48 1
50 23 49 1
51 23 50 1
52 24 51 1
53 25 52 1
54 27 53 1
55 27 54 1
56 27 55 1
57 28 56 1
58 29 57 1
59 30 58 1
@<TRIPOS>MOLECULE
FDBD01791
11 10 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -1.3875 1.1182 0.1968 O.3 1 UNK -0.3863
2 O1 1.4877 -1.0368 0.2617 O.co2 1 UNK -0.5472
3 O2 1.2263 1.1148 -0.4123 O.co2 1 UNK -0.5472
4 C -0.7078 -0.1118 0.4002 C.3 1 UNK 0.0915
5 C1 -1.3669 -1.1626 -0.4759 C.3 1 UNK -0.0336
6 C2 0.7481 0.0781 0.0295 C.2 1 UNK 0.0699
7 H -2.3231 1.0130 0.4302 H 1 UNK 0.2103
8 H1 -0.7593 -0.4288 1.4209 H 1 UNK 0.0652
9 H2 -1.3202 -0.8540 -1.4994 H 1 UNK 0.0258
10 H3 -2.3900 -1.2790 -0.1848 H 1 UNK 0.0258
11 H4 -0.8550 -2.0951 -0.3608 H 1 UNK 0.0258
@<TRIPOS>BOND
1 1 4 1
2 2 6 ar
3 3 6 ar
4 4 5 1
5 4 6 1
6 1 7 1
7 4 8 1
8 5 9 1
9 5 10 1
10 5 11 1
@<TRIPOS>MOLECULE
FDBD01792
43 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F -7.4109 0.5234 0.8629 F 1 UNK -0.1659
2 F1 -6.4444 -1.3196 0.2521 F 1 UNK -0.1659
3 F2 -5.9219 -0.3988 2.1516 F 1 UNK -0.1659
4 O 3.2247 1.6861 0.2719 O.3 1 UNK -0.4167
5 O1 2.3652 -0.5262 0.3287 O.3 1 UNK -0.4166
6 O2 4.6655 3.0519 -0.9167 O.2 1 UNK -0.2448
7 O3 0.5743 0.7148 1.0717 O.2 1 UNK -0.2447
8 N -1.5182 0.3496 -0.6174 N.pl3 1 UNK -0.2988
9 N1 -1.8158 -1.8962 -1.3162 N.ar 1 UNK -0.2394
10 C 3.2692 0.3883 0.9214 C.3 1 UNK 0.2768
11 C1 4.6662 -0.0381 0.6819 C.ar 1 UNK 0.0468
12 C2 5.3324 0.9336 -0.0374 C.ar 1 UNK 0.0693
13 C3 5.3213 -1.1921 1.0730 C.ar 1 UNK -0.0507
14 C4 4.4178 2.0317 -0.3056 C.2 1 UNK 0.3428
15 C5 6.6593 0.8121 -0.4064 C.ar 1 UNK -0.0473
16 C6 0.1997 -1.2766 -0.1848 C.ar 1 UNK 0.0990
17 C7 6.6643 -1.3459 0.7153 C.ar 1 UNK -0.0612
18 C8 7.3287 -0.3498 -0.0204 C.ar 1 UNK -0.0610
19 C9 -1.0313 -0.9784 -0.7082 C.ar 1 UNK 0.1370
20 C10 1.0384 -0.2459 0.4778 C.2 1 UNK 0.3457
21 C11 -2.8152 0.8783 -0.5256 C.ar 1 UNK 0.0329
22 C12 -3.8327 0.1459 0.0941 C.ar 1 UNK -0.0289
23 C13 -5.1213 0.6719 0.1853 C.ar 1 UNK 0.0566
24 C14 0.6878 -2.5615 -0.2658 C.ar 1 UNK -0.0430
25 C15 -3.0994 2.1418 -1.0530 C.ar 1 UNK -0.0405
26 C16 -5.3990 1.9329 -0.3425 C.ar 1 UNK -0.0500
27 C17 -4.3881 2.6678 -0.9615 C.ar 1 UNK -0.0595
28 C18 -0.0904 -3.5340 -0.8842 C.ar 1 UNK -0.0427
29 C19 -6.2026 -0.1137 0.8465 C.3 1 UNK 0.4175
30 C20 -1.3237 -3.1534 -1.3886 C.ar 1 UNK 0.0297
31 H -0.8098 1.0333 -0.6190 H 1 UNK 0.1536
32 H1 2.9931 0.4286 1.9544 H 1 UNK 0.1265
33 H2 4.8313 -1.9209 1.6150 H 1 UNK 0.0623
34 H3 7.1358 1.5515 -0.9460 H 1 UNK 0.0626
35 H4 7.1727 -2.1995 0.9944 H 1 UNK 0.0618
36 H5 8.3199 -0.4787 -0.2773 H 1 UNK 0.0618
37 H6 -3.6294 -0.7872 0.4854 H 1 UNK 0.0642
38 H7 1.6132 -2.7983 0.1248 H 1 UNK 0.0627
39 H8 -2.3529 2.6872 -1.5116 H 1 UNK 0.0636
40 H9 -6.3524 2.3220 -0.2750 H 1 UNK 0.0623
41 H10 -4.5935 3.6008 -1.3519 H 1 UNK 0.0618
42 H11 0.2401 -4.5083 -0.9649 H 1 UNK 0.0633
43 H12 -1.9023 -3.8741 -1.8479 H 1 UNK 0.0830
@<TRIPOS>BOND
1 1 29 1
2 2 29 1
3 3 29 1
4 4 10 1
5 4 14 1
6 5 10 1
7 5 20 1
8 6 14 2
9 7 20 2
10 8 19 1
11 8 21 1
12 9 19 ar
13 9 30 ar
14 10 11 1
15 11 12 ar
16 11 13 ar
17 12 14 1
18 12 15 ar
19 13 17 ar
20 15 18 ar
21 16 19 ar
22 16 20 1
23 16 24 ar
24 17 18 ar
25 21 22 ar
26 21 25 ar
27 22 23 ar
28 23 26 ar
29 23 29 1
30 24 28 ar
31 25 27 ar
32 26 27 ar
33 28 30 ar
34 8 31 1
35 10 32 1
36 13 33 1
37 15 34 1
38 17 35 1
39 18 36 1
40 22 37 1
41 24 38 1
42 25 39 1
43 26 40 1
44 27 41 1
45 28 42 1
46 30 43 1
@<TRIPOS>MOLECULE
FDBD01793
132 137 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -0.9204 3.7211 -0.7305 C.ar 1 UNK -0.0563
2 C1 -0.9225 2.3244 -0.7488 C.ar 1 UNK -0.0404
3 C2 0.0004 1.6044 0.0159 C.ar 1 UNK 0.0307
4 C3 0.9275 2.3002 0.7977 C.ar 1 UNK -0.0404
5 C4 0.9329 3.6970 0.8142 C.ar 1 UNK -0.0563
6 C5 0.0080 4.4152 0.0506 C.ar 1 UNK -0.0419
7 N -0.0037 0.2502 -0.0004 N.pl3 1 UNK -0.3157
8 C6 -0.0030 5.9456 0.0572 C.3 1 UNK -0.0127
9 C7 0.2891 6.4639 -1.3636 C.3 1 UNK -0.0560
10 C8 -0.9770 -0.5012 -0.7710 C.3 1 UNK 0.0494
11 C9 -0.5052 -1.9597 -0.6191 C.3 1 UNK -0.0282
12 C10 0.4892 -1.9773 0.5594 C.3 1 UNK -0.0282
13 C11 0.9655 -0.5250 0.7510 C.3 1 UNK 0.0494
14 C12 2.5206 0.0357 -1.1793 C.ar 1 UNK -0.0550
15 C13 2.3593 -0.3796 0.1454 C.ar 1 UNK -0.0270
16 C14 3.4829 -0.6628 0.9255 C.ar 1 UNK -0.0550
17 C15 4.7620 -0.5477 0.3759 C.ar 1 UNK -0.0402
18 C16 4.9275 -0.1372 -0.9507 C.ar 1 UNK 0.0335
19 C17 3.8016 0.1653 -1.7209 C.ar 1 UNK -0.0402
20 C18 -4.9356 -0.1435 0.9454 C.ar 1 UNK 0.0335
21 C19 -4.7728 -0.5322 -0.3880 C.ar 1 UNK -0.0402
22 C20 -3.4947 -0.6382 -0.9419 C.ar 1 UNK -0.0550
23 C21 -2.3696 -0.3672 -0.1597 C.ar 1 UNK -0.0270
24 C22 -2.5282 0.0257 1.1721 C.ar 1 UNK -0.0550
25 C23 -3.8082 0.1464 1.7183 C.ar 1 UNK -0.0402
26 N1 -6.2265 -0.0347 1.5272 N.am 1 UNK -0.2840
27 C24 -7.3373 -0.5449 0.9539 C.2 1 UNK 0.2377
28 C25 -8.6187 -0.3163 1.7082 C.3 1 UNK 0.1026
29 O -7.3530 -1.1620 -0.0993 O.2 1 UNK -0.2734
30 N2 -9.7025 -1.0895 1.1355 N.am 1 UNK -0.2884
31 C26 -10.1382 -2.2879 1.8207 C.3 1 UNK 0.0156
32 C27 -9.2832 -2.2684 3.1023 C.3 1 UNK -0.0350
33 C28 -8.4929 -0.9415 3.1117 C.3 1 UNK -0.0243
34 C29 -10.2795 -0.6900 -0.0210 C.2 1 UNK 0.2369
35 C30 -11.4100 -1.4754 -0.6339 C.3 1 UNK 0.1050
36 O1 -9.9082 0.3082 -0.6170 O.2 1 UNK -0.2735
37 C31 -12.7953 -1.1396 -0.0388 C.3 1 UNK -0.0196
38 C32 -12.9089 -1.5562 1.4394 C.3 1 UNK -0.0605
39 C33 -13.0923 0.3647 -0.1850 C.3 1 UNK -0.0605
40 N3 -11.1438 -2.9044 -0.6401 N.am 1 UNK -0.2696
41 C34 -11.8137 -3.7126 -1.4870 C.2 1 UNK 0.4006
42 O2 -12.6886 -3.0872 -2.2869 O.3 1 UNK -0.4537
43 C35 -13.3714 -3.9939 -3.1634 C.3 1 UNK 0.0833
44 O3 -11.6304 -4.9199 -1.5167 O.2 1 UNK -0.2265
45 N4 6.2195 -0.0187 -1.5280 N.am 1 UNK -0.2840
46 C36 7.3301 -0.5341 -0.9588 C.2 1 UNK 0.2377
47 C37 8.6126 -0.2920 -1.7071 C.3 1 UNK 0.1026
48 O4 7.3449 -1.1650 0.0863 O.2 1 UNK -0.2734
49 N5 9.6970 -1.0701 -1.1424 N.am 1 UNK -0.2884
50 C38 10.1370 -2.2583 -1.8428 C.3 1 UNK 0.0156
51 C39 9.2836 -2.2243 -3.1252 C.3 1 UNK -0.0350
52 C40 8.4910 -0.8989 -3.1190 C.3 1 UNK -0.0243
53 C41 10.2702 -0.6851 0.0210 C.2 1 UNK 0.2369
54 C42 11.4010 -1.4758 0.6267 C.3 1 UNK 0.1050
55 O5 9.8946 0.3042 0.6291 O.2 1 UNK -0.2735
56 C43 12.7870 -1.1284 0.0399 C.3 1 UNK -0.0196
57 C44 12.9039 -1.5218 -1.4445 C.3 1 UNK -0.0605
58 C45 13.0811 0.3740 0.2100 C.3 1 UNK -0.0605
59 N6 11.1386 -2.9054 0.6133 N.am 1 UNK -0.2696
60 C46 11.8082 -3.7233 1.4514 C.2 1 UNK 0.4006
61 O6 12.6787 -3.1071 2.2631 O.3 1 UNK -0.4537
62 C47 13.3615 -4.0246 3.1284 C.3 1 UNK 0.0833
63 O7 11.6284 -4.9315 1.4636 O.2 1 UNK -0.2265
64 C48 1.0596 6.5128 1.0196 C.3 1 UNK -0.0560
65 C49 -1.3900 6.4471 0.5019 C.3 1 UNK -0.0560
66 H -1.6076 4.2431 -1.2964 H 1 UNK 0.0621
67 H1 -1.6099 1.8205 -1.3307 H 1 UNK 0.0636
68 H2 1.6125 1.7783 1.3664 H 1 UNK 0.0636
69 H3 1.6229 4.2011 1.3928 H 1 UNK 0.0621
70 H4 1.2517 6.1187 -1.6783 H 1 UNK 0.0238
71 H5 0.2767 7.5338 -1.3625 H 1 UNK 0.0238
72 H6 -0.4582 6.0992 -2.0369 H 1 UNK 0.0238
73 H7 -1.0409 -0.1653 -1.7849 H 1 UNK 0.0550
74 H8 -0.0217 -2.2872 -1.5157 H 1 UNK 0.0287
75 H9 -1.3303 -2.6167 -0.4392 H 1 UNK 0.0287
76 H10 1.3202 -2.6120 0.3325 H 1 UNK 0.0287
77 H11 0.0288 -2.3542 1.4487 H 1 UNK 0.0287
78 H12 1.0287 -0.2167 1.7737 H 1 UNK 0.0550
79 H13 1.6925 0.2468 -1.7578 H 1 UNK 0.0621
80 H14 3.3680 -0.9571 1.9080 H 1 UNK 0.0621
81 H15 5.5896 -0.7669 0.9522 H 1 UNK 0.0636
82 H16 3.9171 0.4861 -2.6949 H 1 UNK 0.0636
83 H17 -5.6015 -0.7419 -0.9661 H 1 UNK 0.0636
84 H18 -3.3818 -0.9168 -1.9292 H 1 UNK 0.0621
85 H19 -1.6989 0.2268 1.7525 H 1 UNK 0.0621
86 H20 -3.9218 0.4512 2.6977 H 1 UNK 0.0636
87 H21 -6.3155 0.4343 2.3882 H 1 UNK 0.1549
88 H22 -8.7981 0.7385 1.6948 H 1 UNK 0.0597
89 H23 -9.9390 -3.1617 1.2362 H 1 UNK 0.0465
90 H24 -11.1910 -2.3120 2.0105 H 1 UNK 0.0465
91 H25 -8.6062 -3.0970 3.1027 H 1 UNK 0.0281
92 H26 -9.9035 -2.3442 3.9708 H 1 UNK 0.0281
93 H27 -7.4640 -1.1308 3.3362 H 1 UNK 0.0288
94 H28 -8.8807 -0.2775 3.8558 H 1 UNK 0.0288
95 H29 -11.4574 -1.1586 -1.6548 H 1 UNK 0.0598
96 H30 -13.5199 -1.7015 -0.5903 H 1 UNK 0.0318
97 H31 -12.1948 -1.0102 2.0197 H 1 UNK 0.0233
98 H32 -12.7156 -2.6047 1.5303 H 1 UNK 0.0233
99 H33 -13.8953 -1.3432 1.7952 H 1 UNK 0.0233
100 H34 -12.3677 0.9266 0.3665 H 1 UNK 0.0233
101 H35 -14.0704 0.5737 0.1951 H 1 UNK 0.0233
102 H36 -13.0451 0.6388 -1.2182 H 1 UNK 0.0233
103 H37 -10.4740 -3.2826 -0.0256 H 1 UNK 0.1528
104 H38 -14.0556 -3.4479 -3.7787 H 1 UNK 0.0661
105 H39 -13.9099 -4.7136 -2.5829 H 1 UNK 0.0661
106 H40 -12.6581 -4.4967 -3.7825 H 1 UNK 0.0661
107 H41 6.3096 0.4614 -2.3827 H 1 UNK 0.1549
108 H42 8.7895 0.7629 -1.6793 H 1 UNK 0.0597
109 H43 9.9395 -3.1403 -1.2701 H 1 UNK 0.0465
110 H44 11.1901 -2.2770 -2.0314 H 1 UNK 0.0465
111 H45 8.6081 -3.0541 -3.1368 H 1 UNK 0.0281
112 H46 9.9051 -2.2882 -3.9938 H 1 UNK 0.0281
113 H47 7.4629 -1.0871 -3.3483 H 1 UNK 0.0288
114 H48 8.8792 -0.2245 -3.8535 H 1 UNK 0.0288
115 H49 11.4446 -1.1726 1.6519 H 1 UNK 0.0598
116 H50 13.5116 -1.6973 0.5841 H 1 UNK 0.0318
117 H51 12.1898 -0.9681 -2.0175 H 1 UNK 0.0233
118 H52 12.7126 -2.5691 -1.5521 H 1 UNK 0.0233
119 H53 13.8905 -1.3016 -1.7952 H 1 UNK 0.0233
120 H54 12.3566 0.9431 -0.3342 H 1 UNK 0.0233
121 H55 14.0596 0.5906 -0.1649 H 1 UNK 0.0233
122 H56 13.0314 0.6320 1.2472 H 1 UNK 0.0233
123 H57 10.4715 -3.2771 -0.0080 H 1 UNK 0.1528
124 H58 14.0422 -3.4857 3.7538 H 1 UNK 0.0661
125 H59 13.9040 -4.7341 2.5392 H 1 UNK 0.0661
126 H60 12.6478 -4.5385 3.7378 H 1 UNK 0.0661
127 H61 2.0290 6.1717 0.7217 H 1 UNK 0.0238
128 H62 0.8541 6.1783 2.0150 H 1 UNK 0.0238
129 H63 1.0331 7.5821 0.9901 H 1 UNK 0.0238
130 H64 -2.1377 6.0603 -0.1585 H 1 UNK 0.0238
131 H65 -1.4084 7.5166 0.4741 H 1 UNK 0.0238
132 H66 -1.5873 6.1128 1.4990 H 1 UNK 0.0238
@<TRIPOS>BOND
1 2 1 ar
2 1 6 ar
3 3 2 ar
4 3 4 ar
5 7 3 1
6 4 5 ar
7 5 6 ar
8 6 8 1
9 10 7 1
10 7 13 1
11 8 9 1
12 8 64 1
13 8 65 1
14 10 11 1
15 23 10 1
16 11 12 1
17 12 13 1
18 13 15 1
19 15 14 ar
20 14 19 ar
21 15 16 ar
22 16 17 ar
23 17 18 ar
24 19 18 ar
25 21 20 ar
26 20 25 ar
27 20 26 1
28 22 21 ar
29 22 23 ar
30 23 24 ar
31 24 25 ar
32 26 27 am
33 27 29 2
34 27 28 1
35 28 30 1
36 30 31 1
37 30 34 am
38 31 32 1
39 32 33 1
40 33 28 1
41 34 36 2
42 34 35 1
43 35 37 1
44 35 40 1
45 37 38 1
46 37 39 1
47 40 41 am
48 41 42 1
49 41 44 2
50 42 43 1
51 18 45 1
52 45 46 am
53 46 48 2
54 46 47 1
55 47 49 1
56 49 50 1
57 49 53 am
58 50 51 1
59 51 52 1
60 52 47 1
61 53 55 2
62 53 54 1
63 54 56 1
64 54 59 1
65 56 57 1
66 56 58 1
67 59 60 am
68 60 61 1
69 60 63 2
70 61 62 1
71 1 66 1
72 2 67 1
73 4 68 1
74 5 69 1
75 9 70 1
76 9 71 1
77 9 72 1
78 10 73 1
79 11 74 1
80 11 75 1
81 12 76 1
82 12 77 1
83 13 78 1
84 14 79 1
85 16 80 1
86 17 81 1
87 19 82 1
88 21 83 1
89 22 84 1
90 24 85 1
91 25 86 1
92 26 87 1
93 28 88 1
94 31 89 1
95 31 90 1
96 32 91 1
97 32 92 1
98 33 93 1
99 33 94 1
100 35 95 1
101 37 96 1
102 38 97 1
103 38 98 1
104 38 99 1
105 39 100 1
106 39 101 1
107 39 102 1
108 40 103 1
109 43 104 1
110 43 105 1
111 43 106 1
112 45 107 1
113 47 108 1
114 50 109 1
115 50 110 1
116 51 111 1
117 51 112 1
118 52 113 1
119 52 114 1
120 54 115 1
121 56 116 1
122 57 117 1
123 57 118 1
124 57 119 1
125 58 120 1
126 58 121 1
127 58 122 1
128 59 123 1
129 62 124 1
130 62 125 1
131 62 126 1
132 64 127 1
133 64 128 1
134 64 129 1
135 65 130 1
136 65 131 1
137 65 132 1
@<TRIPOS>MOLECULE
FDBD01794
98 105 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -1.7494 0.2762 0.4776 C.3 1 UNK 0.1196
2 C1 -0.9712 -0.1079 1.7565 C.3 1 UNK 0.0130
3 C2 0.1342 0.9541 1.9203 C.3 1 UNK 0.1057
4 N -0.4100 2.0399 1.1282 N.am 1 UNK -0.2848
5 C3 -1.6235 1.8070 0.3702 C.3 1 UNK 0.0526
6 C4 1.4155 0.5099 1.2684 C.2 1 UNK 0.2345
7 N1 2.5590 1.0509 1.7358 N.am 1 UNK -0.2993
8 O 1.2502 3.4697 1.6820 O.2 1 UNK -0.2735
9 C5 0.2419 3.2208 1.0401 C.2 1 UNK 0.2366
10 O1 1.3760 -0.2885 0.3465 O.2 1 UNK -0.2737
11 C6 1.9598 4.8817 -0.8474 C.3 1 UNK -0.0509
12 C7 0.6821 5.4142 -0.1676 C.3 1 UNK -0.0260
13 C8 -0.2993 4.2522 0.0874 C.3 1 UNK 0.0999
14 C9 3.0617 2.2181 -2.2287 C.3 1 UNK -0.0348
15 C10 2.8610 3.6195 -2.8360 C.3 1 UNK -0.0496
16 C11 1.6137 4.2865 -2.2257 C.3 1 UNK -0.0527
17 C12 4.3926 2.0545 0.3465 C.3 1 UNK 0.0094
18 C13 5.1485 1.8564 -0.9359 C.2 1 UNK -0.0823
19 C14 4.5326 1.9310 -2.1198 C.2 1 UNK -0.0876
20 C15 3.8023 0.8051 1.0253 C.3 1 UNK 0.1190
21 C16 5.0652 1.4686 1.6058 C.3 1 UNK -0.0137
22 C17 -1.0128 -1.6667 -0.6926 C.ar 1 UNK 0.2235
23 O2 -1.0974 -0.2753 -0.6734 O.3 1 UNK -0.4710
24 N2 -1.5866 4.7436 0.5405 N.am 1 UNK -0.2987
25 C18 -2.5726 4.8903 -0.3663 C.2 1 UNK 0.2645
26 C19 -3.9295 5.3722 0.0896 C.ar 1 UNK 0.1433
27 O3 -2.4148 4.6445 -1.5517 O.2 1 UNK -0.2685
28 N3 -4.9262 5.5253 -0.8067 N.ar 1 UNK -0.2471
29 C20 -6.1476 5.9428 -0.4168 C.ar 1 UNK 0.0494
30 C21 -6.3816 6.2229 0.9317 C.ar 1 UNK 0.0563
31 N4 -5.3846 6.0768 1.8283 N.ar 1 UNK -0.2564
32 C22 -4.1627 5.6604 1.4369 C.ar 1 UNK 0.0583
33 C23 -7.7589 6.6920 1.3879 C.3 1 UNK -0.0209
34 N5 -1.8314 -2.4145 0.0778 N.ar 1 UNK -0.2124
35 C24 -1.7638 -3.7618 0.0825 C.ar 1 UNK 0.0754
36 C25 -0.8483 -4.4310 -0.7370 C.ar 1 UNK 0.0083
37 C26 0.0057 -3.6828 -1.5515 C.ar 1 UNK -0.0036
38 C27 -0.0683 -2.2868 -1.5156 C.ar 1 UNK 0.0443
39 C28 0.9326 -4.3067 -2.3916 C.ar 1 UNK -0.0532
40 C29 1.8132 -3.5402 -3.1591 C.ar 1 UNK -0.0611
41 C30 1.7572 -2.1454 -3.1013 C.ar 1 UNK -0.0610
42 C31 0.8030 -1.5207 -2.2950 C.ar 1 UNK -0.0489
43 C32 -2.6173 -4.4895 0.9154 C.ar 1 UNK -0.0356
44 C33 -2.5590 -5.8856 0.9310 C.ar 1 UNK -0.0597
45 C34 -1.6494 -6.5552 0.1093 C.ar 1 UNK -0.0611
46 C35 -0.7979 -5.8280 -0.7266 C.ar 1 UNK -0.0520
47 C36 4.0322 -0.5631 0.4456 C.2 1 UNK 0.2558
48 N6 4.1712 -1.5598 1.3391 N.am 1 UNK -0.1879
49 O4 4.0586 -0.7288 -0.7634 O.2 1 UNK -0.2719
50 S 4.3014 -3.0816 0.8982 S.O2 1 UNK 0.0481
51 O5 4.4118 -3.8961 2.0926 O.2 1 UNK -0.1548
52 O6 5.3051 -3.1884 -0.1430 O.2 1 UNK -0.1548
53 C37 2.6729 -3.3234 0.1604 C.3 1 UNK 0.0960
54 C38 2.0092 -4.5908 0.7297 C.3 1 UNK -0.0272
55 C39 1.5757 -3.2009 1.2340 C.3 1 UNK -0.0272
56 H -2.7594 -0.0742 0.5217 H 1 UNK 0.0750
57 H1 -0.5385 -1.0807 1.6497 H 1 UNK 0.0324
58 H2 -1.6144 -0.1373 2.6111 H 1 UNK 0.0324
59 H3 0.3609 1.1756 2.9423 H 1 UNK 0.0598
60 H4 -2.4632 2.3020 0.8114 H 1 UNK 0.0501
61 H5 -1.5941 2.1773 -0.6332 H 1 UNK 0.0501
62 H6 2.5514 1.6059 2.5489 H 1 UNK 0.1498
63 H7 2.3979 4.1227 -0.2335 H 1 UNK 0.0266
64 H8 2.6514 5.6879 -0.9763 H 1 UNK 0.0266
65 H9 0.2172 6.1383 -0.8035 H 1 UNK 0.0288
66 H10 0.9423 5.8673 0.7662 H 1 UNK 0.0288
67 H11 -0.4303 3.7612 -0.8542 H 1 UNK 0.0595
68 H12 2.6002 1.4862 -2.8581 H 1 UNK 0.0307
69 H13 2.6160 2.1811 -1.2567 H 1 UNK 0.0307
70 H14 2.7332 3.5316 -3.8947 H 1 UNK 0.0268
71 H15 3.7200 4.2205 -2.6220 H 1 UNK 0.0268
72 H16 1.2753 5.0671 -2.8746 H 1 UNK 0.0265
73 H17 0.8429 3.5535 -2.1098 H 1 UNK 0.0265
74 H18 3.9936 3.0043 0.0572 H 1 UNK 0.0369
75 H19 6.1609 1.6593 -0.9025 H 1 UNK 0.0573
76 H20 5.0817 1.7877 -2.9817 H 1 UNK 0.0569
77 H21 6.0124 0.9771 1.5271 H 1 UNK 0.0297
78 H22 5.3455 1.8547 2.5635 H 1 UNK 0.0297
79 H23 -1.7365 4.9647 1.4881 H 1 UNK 0.1498
80 H24 -6.9042 6.0546 -1.1097 H 1 UNK 0.0848
81 H25 -3.4042 5.5552 2.1287 H 1 UNK 0.0853
82 H26 -8.4143 6.7479 0.5439 H 1 UNK 0.0293
83 H27 -7.6751 7.6586 1.8391 H 1 UNK 0.0293
84 H28 -8.1538 5.9987 2.1008 H 1 UNK 0.0293
85 H29 0.9665 -5.3368 -2.4451 H 1 UNK 0.0624
86 H30 2.5048 -4.0042 -3.7685 H 1 UNK 0.0618
87 H31 2.4194 -1.5779 -3.6531 H 1 UNK 0.0618
88 H32 0.7411 -0.4908 -2.2747 H 1 UNK 0.0625
89 H33 -3.2919 -3.9952 1.5201 H 1 UNK 0.0639
90 H34 -3.1877 -6.4217 1.5494 H 1 UNK 0.0618
91 H35 -1.6062 -7.5862 0.1195 H 1 UNK 0.0618
92 H36 -0.1301 -6.3235 -1.3378 H 1 UNK 0.0624
93 H37 4.1930 -1.3390 2.2983 H 1 UNK 0.1762
94 H38 2.8325 -2.9195 -0.8175 H 1 UNK 0.0554
95 H39 2.5641 -5.2435 1.3708 H 1 UNK 0.0285
96 H40 1.5036 -5.4345 0.3085 H 1 UNK 0.0285
97 H41 1.8296 -2.8882 2.2253 H 1 UNK 0.0285
98 H42 0.6444 -2.6794 1.3081 H 1 UNK 0.0285
@<TRIPOS>BOND
1 1 2 1
2 5 1 1
3 1 23 1
4 3 2 1
5 4 3 1
6 3 6 1
7 4 5 1
8 9 4 am
9 6 7 am
10 6 10 2
11 9 8 2
12 11 12 1
13 16 11 1
14 12 13 1
15 13 9 1
16 13 24 1
17 14 15 1
18 19 14 1
19 15 16 1
20 17 20 1
21 18 17 1
22 18 19 2
23 20 7 1
24 20 21 1
25 20 47 1
26 21 17 1
27 23 22 1
28 22 34 ar
29 22 38 ar
30 24 25 am
31 25 26 1
32 25 27 2
33 26 28 ar
34 26 32 ar
35 28 29 ar
36 29 30 ar
37 30 31 ar
38 30 33 1
39 31 32 ar
40 34 35 ar
41 35 36 ar
42 35 43 ar
43 36 37 ar
44 36 46 ar
45 37 38 ar
46 37 39 ar
47 38 42 ar
48 39 40 ar
49 40 41 ar
50 41 42 ar
51 43 44 ar
52 44 45 ar
53 45 46 ar
54 47 48 am
55 47 49 2
56 48 50 1
57 50 51 2
58 50 52 2
59 50 53 1
60 53 54 1
61 54 55 1
62 55 53 1
63 1 56 1
64 2 57 1
65 2 58 1
66 3 59 1
67 5 60 1
68 5 61 1
69 7 62 1
70 11 63 1
71 11 64 1
72 12 65 1
73 12 66 1
74 13 67 1
75 14 68 1
76 14 69 1
77 15 70 1
78 15 71 1
79 16 72 1
80 16 73 1
81 17 74 1
82 18 75 1
83 19 76 1
84 21 77 1
85 21 78 1
86 24 79 1
87 29 80 1
88 32 81 1
89 33 82 1
90 33 83 1
91 33 84 1
92 39 85 1
93 40 86 1
94 41 87 1
95 42 88 1
96 43 89 1
97 44 90 1
98 45 91 1
99 46 92 1
100 48 93 1
101 53 94 1
102 54 95 1
103 54 96 1
104 55 97 1
105 55 98 1
@<TRIPOS>MOLECULE
FDBD01795
63 65 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P 1.2061 0.0593 -1.2080 P.3 1 UNK 0.3447
2 O -0.5523 1.8794 -0.7182 O.3 1 UNK -0.3584
3 O1 -0.1164 -0.8763 -1.1621 O.3 1 UNK -0.4306
4 O2 2.1687 -0.3956 -2.2739 O.2 1 UNK -0.2565
5 O3 5.2309 0.8039 -0.0653 O.3 1 UNK -0.4608
6 O4 4.1909 -1.0981 0.7169 O.2 1 UNK -0.2491
7 N -3.3571 2.2606 -0.0121 N.ar 1 UNK -0.1617
8 N1 1.7742 0.2301 0.3380 N.3 1 UNK -0.2209
9 N2 -5.1951 1.2006 -0.6334 N.ar 1 UNK -0.2990
10 N3 -2.4413 0.6680 1.5716 N.ar 1 UNK -0.1731
11 N4 -3.8817 -1.2928 1.7621 N.ar 1 UNK -0.2186
12 N5 -5.9083 -1.5247 0.5107 N.pl3 1 UNK -0.3412
13 C -1.2172 3.1096 -0.9678 C.3 1 UNK 0.1158
14 C1 -2.3419 3.3116 0.0515 C.3 1 UNK 0.1797
15 C2 0.4902 1.6499 -1.6569 C.3 1 UNK 0.1488
16 C3 2.9763 1.0131 0.5729 C.3 1 UNK 0.1109
17 C4 -0.1793 4.2178 -0.8568 C.3 1 UNK -0.0327
18 C5 -3.3525 1.1011 0.6873 C.ar 1 UNK 0.3348
19 C6 2.9276 1.6250 1.9663 C.3 1 UNK -0.0389
20 C7 -4.4702 2.2887 -0.7899 C.ar 1 UNK 0.2477
21 C8 -4.5081 0.4496 0.2870 C.ar 1 UNK 0.1768
22 C9 4.1744 0.0927 0.4333 C.2 1 UNK 0.3247
23 C10 -0.1250 -2.2117 -0.8615 C.ar 1 UNK 0.1290
24 C11 6.5269 0.3498 0.3383 C.3 1 UNK 0.0975
25 C12 -4.7602 -0.7929 0.8599 C.ar 1 UNK 0.1499
26 C13 1.0697 -2.8597 -0.5656 C.ar 1 UNK -0.0195
27 C14 -1.3285 -2.9090 -0.8550 C.ar 1 UNK -0.0195
28 C15 7.5888 1.2165 -0.3210 C.3 1 UNK -0.0280
29 C16 6.6223 0.3925 1.8558 C.3 1 UNK -0.0280
30 C17 -2.7929 -0.5423 2.0575 C.ar 1 UNK 0.1247
31 C18 1.0608 -4.2207 -0.2601 C.ar 1 UNK -0.0583
32 C19 -1.3373 -4.2700 -0.5493 C.ar 1 UNK -0.0583
33 C20 -0.1425 -4.9258 -0.2519 C.ar 1 UNK -0.0615
34 H 1.9566 -0.7085 0.6932 H 1 UNK 0.1333
35 H1 -6.0436 0.9753 -1.0789 H 1 UNK 0.1712
36 H2 -6.0764 -2.4030 0.9226 H 1 UNK 0.1438
37 H3 -6.5444 -1.1590 -0.1458 H 1 UNK 0.1438
38 H4 -1.6597 3.1162 -1.9420 H 1 UNK 0.0657
39 H5 -1.9168 3.3179 1.0334 H 1 UNK 0.1058
40 H6 -2.8228 4.2396 -0.1776 H 1 UNK 0.1058
41 H7 0.0963 1.6148 -2.6511 H 1 UNK 0.0687
42 H8 1.2201 2.4321 -1.6366 H 1 UNK 0.0687
43 H9 3.0506 1.8105 -0.1367 H 1 UNK 0.0578
44 H10 0.2563 4.2019 0.1204 H 1 UNK 0.0257
45 H11 -0.6494 5.1646 -1.0224 H 1 UNK 0.0257
46 H12 0.5847 4.0658 -1.5904 H 1 UNK 0.0257
47 H13 2.8530 0.8457 2.6957 H 1 UNK 0.0250
48 H14 2.0763 2.2685 2.0437 H 1 UNK 0.0250
49 H15 3.8193 2.1908 2.1387 H 1 UNK 0.0250
50 H16 -4.7168 3.0650 -1.4237 H 1 UNK 0.1599
51 H17 6.6866 -0.6612 0.0265 H 1 UNK 0.0728
52 H18 1.9588 -2.3358 -0.5721 H 1 UNK 0.0654
53 H19 -2.2111 -2.4216 -1.0754 H 1 UNK 0.0654
54 H20 7.4516 2.2356 -0.0251 H 1 UNK 0.0265
55 H21 7.5024 1.1392 -1.3847 H 1 UNK 0.0265
56 H22 8.5595 0.8844 -0.0170 H 1 UNK 0.0265
57 H23 6.4659 1.3952 2.1949 H 1 UNK 0.0265
58 H24 7.5921 0.0597 2.1617 H 1 UNK 0.0265
59 H25 5.8760 -0.2474 2.2782 H 1 UNK 0.0265
60 H26 -2.1438 -0.9511 2.7478 H 1 UNK 0.1050
61 H27 1.9447 -4.7059 -0.0401 H 1 UNK 0.0619
62 H28 -2.2277 -4.7917 -0.5431 H 1 UNK 0.0619
63 H29 -0.1490 -5.9327 -0.0258 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 3 1
2 1 4 2
3 1 8 1
4 1 15 1
5 2 13 1
6 2 15 1
7 3 23 1
8 5 22 1
9 5 24 1
10 6 22 2
11 7 14 1
12 7 18 ar
13 7 20 ar
14 8 16 1
15 9 20 ar
16 9 21 ar
17 10 18 ar
18 10 30 ar
19 11 25 ar
20 11 30 ar
21 12 25 1
22 13 14 1
23 13 17 1
24 16 19 1
25 16 22 1
26 18 21 ar
27 21 25 ar
28 23 26 ar
29 23 27 ar
30 24 28 1
31 24 29 1
32 26 31 ar
33 27 32 ar
34 31 33 ar
35 32 33 ar
36 8 34 1
37 9 35 1
38 12 36 1
39 12 37 1
40 13 38 1
41 14 39 1
42 14 40 1
43 15 41 1
44 15 42 1
45 16 43 1
46 17 44 1
47 17 45 1
48 17 46 1
49 19 47 1
50 19 48 1
51 19 49 1
52 20 50 1
53 24 51 1
54 26 52 1
55 27 53 1
56 28 54 1
57 28 55 1
58 28 56 1
59 29 57 1
60 29 58 1
61 29 59 1
62 30 60 1
63 31 61 1
64 32 62 1
65 33 63 1
@<TRIPOS>MOLECULE
FDBD01796
56 59 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 14.1539 -5.3082 -0.2113 C.3 1 UNK 0.1135
2 H 13.8590 -5.5541 -1.2100 H 1 UNK 0.0738
3 O 13.0462 -4.7345 0.4983 O.3 1 UNK -0.4605
4 C1 12.4402 -3.7572 -0.1868 C.2 1 UNK 0.3171
5 C2 11.2934 -3.1081 0.5386 C.3 1 UNK 0.1044
6 H1 11.6479 -2.8450 1.5133 H 1 UNK 0.0485
7 C3 10.8348 -1.8231 -0.1467 C.ar 1 UNK -0.0315
8 C4 11.0871 -0.5903 0.4605 C.ar 1 UNK -0.0577
9 H2 11.5774 -0.5530 1.3678 H 1 UNK 0.0621
10 C5 10.6759 0.5921 -0.1601 C.ar 1 UNK -0.0615
11 H3 10.8629 1.5024 0.2886 H 1 UNK 0.0618
12 C6 10.0115 0.5420 -1.3883 C.ar 1 UNK -0.0617
13 H4 9.7093 1.4154 -1.8475 H 1 UNK 0.0618
14 C7 9.7562 -0.6907 -1.9948 C.ar 1 UNK -0.0615
15 H5 9.2647 -0.7279 -2.9015 H 1 UNK 0.0618
16 C8 10.1665 -1.8728 -1.3734 C.ar 1 UNK -0.0577
17 H6 9.9761 -2.7833 -1.8203 H 1 UNK 0.0621
18 C9 10.1127 -4.0879 0.6854 C.3 1 UNK 0.0612
19 H7 9.2591 -3.5580 1.0535 H 1 UNK 0.0568
20 H8 9.8880 -4.5180 -0.2682 H 1 UNK 0.0568
21 O1 10.4541 -5.1277 1.6059 O.3 1 UNK -0.3939
22 H9 11.2278 -5.6107 1.2757 H 1 UNK 0.2094
23 O2 12.7740 -3.4036 -1.3079 O.2 1 UNK -0.2501
24 C10 14.5847 -6.6171 0.4912 C.3 1 UNK 0.0303
25 H10 14.5469 -6.4464 1.5468 H 1 UNK 0.0357
26 H11 13.9191 -7.4006 0.1945 H 1 UNK 0.0357
27 C11 16.0323 -7.0345 0.1347 C.3 1 UNK 0.0140
28 H12 16.2284 -7.9347 0.6789 H 1 UNK 0.0880
29 N 16.9593 -5.9386 0.4666 N.4 1 UNK 0.2494
30 C12 16.7452 -5.3735 1.8115 C.3 1 UNK -0.0406
31 H13 16.9465 -6.1221 2.5491 H 1 UNK 0.0778
32 H14 17.4030 -4.5424 1.9580 H 1 UNK 0.0778
33 H15 15.7307 -5.0459 1.9034 H 1 UNK 0.0778
34 C13 18.3632 -6.3815 0.3674 C.3 1 UNK -0.0296
35 H16 18.5383 -6.6928 -0.6412 H 1 UNK 0.0815
36 H17 19.0013 -5.5672 0.6408 H 1 UNK 0.0815
37 C14 18.6643 -7.5794 1.2905 C.3 1 UNK -0.0127
38 H18 17.7649 -8.1348 1.4563 H 1 UNK 0.0317
39 H19 19.3950 -8.2100 0.8285 H 1 UNK 0.0317
40 C15 19.2062 -7.0700 2.6388 C.3 1 UNK -0.0511
41 H20 20.1251 -6.5455 2.4793 H 1 UNK 0.0264
42 H21 18.4918 -6.4094 3.0840 H 1 UNK 0.0264
43 C16 19.4533 -8.2663 3.5761 C.3 1 UNK -0.0651
44 H22 20.1679 -8.9266 3.1309 H 1 UNK 0.0230
45 H23 19.8295 -7.9132 4.5135 H 1 UNK 0.0230
46 H24 18.5342 -8.7905 3.7353 H 1 UNK 0.0230
47 C17 16.6771 -4.9703 -0.6060 C.3 1 UNK 0.0140
48 H25 17.4008 -4.1843 -0.6650 H 1 UNK 0.0880
49 C18 16.6594 -5.8142 -1.9036 C.3 1 UNK 0.1332
50 H26 17.3876 -5.3184 -2.5109 H 1 UNK 0.0681
51 O3 15.4232 -6.4118 -2.1868 O.3 1 UNK -0.3566
52 C19 16.2113 -7.2519 -1.3874 C.3 1 UNK 0.1332
53 H27 16.4618 -8.2906 -1.4436 H 1 UNK 0.0681
54 C20 15.3118 -4.2882 -0.3475 C.3 1 UNK 0.0303
55 H28 15.0966 -3.6634 -1.1891 H 1 UNK 0.0357
56 H29 15.3776 -3.7213 0.5576 H 1 UNK 0.0357
@<TRIPOS>BOND
1 1 54 1
2 1 24 1
3 1 3 1
4 24 27 1
5 27 52 1
6 27 29 1
7 54 47 1
8 47 49 1
9 47 29 1
10 52 49 1
11 52 51 1
12 49 51 1
13 3 4 1
14 4 23 2
15 4 5 1
16 5 18 1
17 5 7 1
18 18 21 1
19 7 16 ar
20 7 8 ar
21 16 14 ar
22 8 10 ar
23 14 12 ar
24 10 12 ar
25 29 34 1
26 29 30 1
27 34 37 1
28 37 40 1
29 40 43 1
30 1 2 1
31 54 56 1
32 54 55 1
33 24 26 1
34 24 25 1
35 27 28 1
36 47 48 1
37 52 53 1
38 49 50 1
39 5 6 1
40 18 20 1
41 18 19 1
42 21 22 1
43 16 17 1
44 8 9 1
45 14 15 1
46 10 11 1
47 12 13 1
48 34 36 1
49 34 35 1
50 37 39 1
51 37 38 1
52 40 42 1
53 40 41 1
54 43 46 1
55 43 45 1
56 43 44 1
57 30 33 1
58 30 32 1
59 30 31 1
@<TRIPOS>MOLECULE
FDBD01797
40 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 3.2989 -1.0439 0.5113 N.4 1 UNK 0.2366
2 C 0.5152 -1.1270 -0.0970 C.2 1 UNK -0.0262
3 C1 1.1404 0.0774 -0.1140 C.2 1 UNK 0.0084
4 C2 1.3325 -2.4080 -0.0174 C.3 1 UNK 0.0137
5 C3 2.6591 0.1633 -0.0354 C.3 1 UNK -0.0053
6 C4 2.8387 -2.2191 -0.2261 C.3 1 UNK -0.0277
7 C5 -0.9667 -1.3081 -0.1224 C.ar 1 UNK -0.0177
8 C6 0.4437 1.3942 -0.1696 C.ar 1 UNK -0.0131
9 C7 -1.8200 -0.5249 0.6872 C.ar 1 UNK -0.0356
10 C8 -0.6778 1.6712 0.6416 C.ar 1 UNK -0.0355
11 C9 -1.2697 0.6020 1.5278 C.3 1 UNK -0.0013
12 C10 4.7553 -0.9275 0.4517 C.3 1 UNK -0.0428
13 C11 -1.5497 -2.2942 -0.9383 C.ar 1 UNK -0.0540
14 C12 0.9308 2.4117 -1.0091 C.ar 1 UNK -0.0539
15 C13 -3.2070 -0.7528 0.6760 C.ar 1 UNK -0.0577
16 C14 -1.2802 2.9394 0.5953 C.ar 1 UNK -0.0577
17 C15 -2.9297 -2.5105 -0.9416 C.ar 1 UNK -0.0612
18 C16 0.3234 3.6682 -1.0461 C.ar 1 UNK -0.0612
19 C17 -3.7575 -1.7441 -0.1310 C.ar 1 UNK -0.0615
20 C18 -0.7798 3.9327 -0.2429 C.ar 1 UNK -0.0615
21 H 3.0355 -1.1465 1.4913 H 1 UNK 0.2034
22 H1 0.9734 -3.0800 -0.7687 H 1 UNK 0.0365
23 H2 1.2095 -2.7843 0.9767 H 1 UNK 0.0365
24 H3 3.0384 0.3277 -1.0223 H 1 UNK 0.0867
25 H4 2.8898 0.9661 0.6334 H 1 UNK 0.0867
26 H5 3.3574 -3.0856 0.1275 H 1 UNK 0.0818
27 H6 3.0355 -2.0805 -1.2687 H 1 UNK 0.0818
28 H7 -0.5098 0.2203 2.1772 H 1 UNK 0.0362
29 H8 -2.0637 1.0270 2.1056 H 1 UNK 0.0362
30 H9 5.0630 -0.8183 -0.5673 H 1 UNK 0.0778
31 H10 5.2007 -1.8076 0.8664 H 1 UNK 0.0778
32 H11 5.0679 -0.0715 1.0124 H 1 UNK 0.0778
33 H12 -0.9461 -2.8693 -1.5465 H 1 UNK 0.0624
34 H13 1.7508 2.2266 -1.6077 H 1 UNK 0.0624
35 H14 -3.8236 -0.1791 1.2724 H 1 UNK 0.0621
36 H15 -2.1015 3.1369 1.1881 H 1 UNK 0.0621
37 H16 -3.3350 -3.2411 -1.5474 H 1 UNK 0.0618
38 H17 0.6939 4.4015 -1.6706 H 1 UNK 0.0618
39 H18 -4.7762 -1.9091 -0.1272 H 1 UNK 0.0618
40 H19 -1.2268 4.8625 -0.2676 H 1 UNK 0.0618
@<TRIPOS>BOND
1 1 5 1
2 1 6 1
3 1 12 1
4 2 3 2
5 2 4 1
6 2 7 1
7 3 5 1
8 3 8 1
9 4 6 1
10 7 9 ar
11 7 13 ar
12 8 10 ar
13 8 14 ar
14 9 11 1
15 9 15 ar
16 10 11 1
17 10 16 ar
18 13 17 ar
19 14 18 ar
20 15 19 ar
21 16 20 ar
22 17 19 ar
23 18 20 ar
24 1 21 1
25 4 22 1
26 4 23 1
27 5 24 1
28 5 25 1
29 6 26 1
30 6 27 1
31 11 28 1
32 11 29 1
33 12 30 1
34 12 31 1
35 12 32 1
36 13 33 1
37 14 34 1
38 15 35 1
39 16 36 1
40 17 37 1
41 18 38 1
42 19 39 1
43 20 40 1
@<TRIPOS>MOLECULE
FDBD01798
63 64 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I -4.4978 2.7657 2.0059 I 1 UNK -0.0411
2 I1 -7.6282 -1.4936 -1.0461 I 1 UNK -0.0411
3 I2 -1.5256 -1.6748 -0.9492 I 1 UNK -0.0422
4 I3 3.8711 2.8437 -1.2503 I 1 UNK -0.0411
5 I4 1.5180 -1.3721 2.4840 I 1 UNK -0.0412
6 I5 7.0905 -2.1614 0.1160 I 1 UNK -0.0423
7 O -1.5434 0.5973 1.9255 O.2 1 UNK -0.2701
8 O1 1.0298 1.4535 -1.4914 O.2 1 UNK -0.2737
9 O2 -4.5697 -2.3931 -2.8536 O.2 1 UNK -0.2701
10 O3 -8.6769 2.6106 0.2525 O.2 1 UNK -0.2756
11 O4 6.3372 0.3914 -2.4033 O.2 1 UNK -0.2701
12 O5 3.9292 -3.7641 1.0846 O.co2 1 UNK -0.5446
13 O6 9.9923 0.9512 0.0915 O.3 1 UNK -0.3935
14 O7 4.8533 -2.8674 2.9576 O.co2 1 UNK -0.5446
15 N -6.9494 1.0864 0.7605 N.am 1 UNK -0.2728
16 N1 -1.4576 1.8986 0.0082 N.am 1 UNK -0.3027
17 N2 1.8246 1.3079 0.7145 N.am 1 UNK -0.2825
18 N3 7.2595 1.5053 -0.5907 N.am 1 UNK -0.3091
19 N4 -4.6179 -3.7114 -0.9467 N.am 1 UNK -0.3144
20 C -5.7461 0.4735 0.3818 C.ar 1 UNK 0.0638
21 C1 -3.3316 0.4018 0.4212 C.ar 1 UNK 0.0654
22 C2 -4.5283 1.0113 0.7980 C.ar 1 UNK 0.0489
23 C3 -4.5705 -1.2834 -0.7878 C.ar 1 UNK 0.0654
24 C4 -5.7671 -0.6739 -0.4112 C.ar 1 UNK 0.0489
25 C5 -3.3526 -0.7455 -0.3718 C.ar 1 UNK 0.0397
26 C6 3.0008 0.5325 0.5802 C.ar 1 UNK 0.0613
27 C7 -2.0536 0.9663 0.8584 C.2 1 UNK 0.2466
28 C8 5.2058 0.2207 -0.3566 C.ar 1 UNK 0.0653
29 C9 -0.1863 2.5262 0.2884 C.3 1 UNK 0.0887
30 C10 4.0465 0.9850 -0.2243 C.ar 1 UNK 0.0487
31 C11 3.1144 -0.6843 1.2526 C.ar 1 UNK 0.0454
32 C12 4.2737 -1.4486 1.1205 C.ar 1 UNK 0.0261
33 C13 5.3194 -0.9960 0.3159 C.ar 1 UNK 0.0364
34 C14 0.9492 1.7037 -0.2932 C.2 1 UNK 0.2344
35 C15 -7.6446 0.5804 1.9803 C.3 1 UNK 0.0083
36 C16 -4.5932 -2.4886 -1.6184 C.2 1 UNK 0.2459
37 C17 -7.5822 2.1105 -0.0183 C.2 1 UNK 0.2165
38 C18 6.3020 0.6951 -1.2026 C.2 1 UNK 0.2462
39 C19 8.3868 2.0702 -1.2970 C.3 1 UNK 0.0351
40 C20 -6.8451 2.6372 -1.2284 C.3 1 UNK 0.0127
41 C21 4.3927 -2.7256 1.8261 C.2 1 UNK 0.0737
42 C22 9.5896 1.1454 -1.2580 C.3 1 UNK 0.0597
43 C23 -4.6186 -4.9875 -1.6252 C.3 1 UNK 0.0004
44 H 10.7611 0.3602 0.1177 H 1 UNK 0.2095
45 H1 -1.9261 2.1407 -0.8232 H 1 UNK 0.1495
46 H2 1.5991 1.6017 1.6267 H 1 UNK 0.1549
47 H3 7.1623 1.7017 0.3691 H 1 UNK 0.1491
48 H4 -4.6357 -3.7045 0.0376 H 1 UNK 0.1487
49 H5 -0.0579 2.6051 1.3477 H 1 UNK 0.0558
50 H6 -0.1738 3.4991 -0.1569 H 1 UNK 0.0558
51 H7 -7.0455 -0.1747 2.4448 H 1 UNK 0.0433
52 H8 -8.5915 0.1651 1.7048 H 1 UNK 0.0433
53 H9 -7.7952 1.3880 2.6658 H 1 UNK 0.0433
54 H10 8.6502 3.0022 -0.8421 H 1 UNK 0.0485
55 H11 8.1052 2.2108 -2.3197 H 1 UNK 0.0485
56 H12 -7.4360 3.3907 -1.7059 H 1 UNK 0.0323
57 H13 -6.6671 1.8356 -1.9144 H 1 UNK 0.0323
58 H14 -5.9105 3.0582 -0.9214 H 1 UNK 0.0323
59 H15 9.3293 0.2027 -1.6921 H 1 UNK 0.0573
60 H16 10.3943 1.5820 -1.8118 H 1 UNK 0.0573
61 H17 -4.5977 -4.8289 -2.6832 H 1 UNK 0.0426
62 H18 -5.5027 -5.5302 -1.3633 H 1 UNK 0.0426
63 H19 -3.7558 -5.5481 -1.3315 H 1 UNK 0.0426
@<TRIPOS>BOND
1 1 22 1
2 2 24 1
3 3 25 1
4 4 30 1
5 5 31 1
6 6 33 1
7 7 27 2
8 8 34 2
9 9 36 2
10 10 37 2
11 11 38 2
12 12 41 ar
13 13 42 1
14 14 41 ar
15 15 20 1
16 15 35 1
17 15 37 am
18 16 27 am
19 16 29 1
20 17 26 1
21 17 34 am
22 18 38 am
23 18 39 1
24 19 36 am
25 19 43 1
26 20 22 ar
27 20 24 ar
28 21 22 ar
29 21 25 ar
30 21 27 1
31 23 24 ar
32 23 25 ar
33 23 36 1
34 26 30 ar
35 26 31 ar
36 28 30 ar
37 28 33 ar
38 28 38 1
39 29 34 1
40 31 32 ar
41 32 33 ar
42 32 41 1
43 37 40 1
44 39 42 1
45 13 44 1
46 16 45 1
47 17 46 1
48 18 47 1
49 19 48 1
50 29 49 1
51 29 50 1
52 35 51 1
53 35 52 1
54 35 53 1
55 39 54 1
56 39 55 1
57 40 56 1
58 40 57 1
59 40 58 1
60 42 59 1
61 42 60 1
62 43 61 1
63 43 62 1
64 43 63 1
@<TRIPOS>MOLECULE
FDBD01802
40 42 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N -3.9341 -0.2023 -0.7872 N.am 1 UNK -0.2707
2 C -3.2525 -0.7576 0.3551 C.3 1 UNK 0.1423
3 H -3.8405 -1.3757 1.0009 H 1 UNK 0.0632
4 C1 -2.7631 0.5427 1.0482 C.3 1 UNK 0.0419
5 C2 -1.2645 0.8146 0.8063 C.3 1 UNK -0.0484
6 H1 -0.9963 1.7517 1.2476 H 1 UNK 0.0244
7 H2 -0.6840 0.0326 1.2495 H 1 UNK 0.0244
8 H3 -1.0734 0.8481 -0.2460 H 1 UNK 0.0244
9 C3 -3.0553 0.4913 2.5589 C.3 1 UNK -0.0484
10 H4 -2.4799 -0.2916 3.0070 H 1 UNK 0.0244
11 H5 -2.7921 1.4275 3.0051 H 1 UNK 0.0244
12 H6 -4.0969 0.3023 2.7145 H 1 UNK 0.0244
13 S -3.6830 1.9463 0.3048 S.3 1 UNK -0.1273
14 C4 -2.1522 -1.6884 -0.0728 C.2 1 UNK 0.3774
15 O -1.8748 -2.6535 0.6875 O.co2 1 UNK -0.2442
16 O1 -1.5742 -1.4704 -1.1719 O.co2 1 UNK -0.2442
17 C5 -5.0764 -0.6012 -1.3071 C.2 1 UNK 0.2402
18 O2 -5.7921 -1.5862 -1.2329 O.2 1 UNK -0.2734
19 C6 -5.1626 0.7496 -1.9750 C.3 1 UNK 0.1277
20 H7 -5.3223 0.8586 -3.0274 H 1 UNK 0.0622
21 N1 -6.2291 1.5154 -1.3571 N.am 1 UNK -0.3015
22 H8 -6.0233 2.2144 -0.6951 H 1 UNK 0.1495
23 C7 -7.5045 1.2559 -1.7026 C.2 1 UNK 0.2180
24 C8 -8.5579 2.0530 -0.9920 C.3 1 UNK 0.0491
25 H9 -8.1844 3.0294 -0.7637 H 1 UNK 0.0407
26 H10 -9.4206 2.1484 -1.6178 H 1 UNK 0.0407
27 C9 -8.9350 1.3272 0.2944 C.ar 1 UNK -0.0386
28 C10 -10.1847 0.7119 0.4048 C.ar 1 UNK -0.0581
29 H11 -10.8546 0.7598 -0.3788 H 1 UNK 0.0620
30 C11 -10.5271 0.0318 1.5762 C.ar 1 UNK -0.0615
31 H12 -11.4496 -0.4236 1.6576 H 1 UNK 0.0618
32 C12 -9.6205 -0.0318 2.6376 C.ar 1 UNK -0.0617
33 H13 -9.8706 -0.5402 3.5002 H 1 UNK 0.0618
34 C13 -8.3753 0.5931 2.5309 C.ar 1 UNK -0.0615
35 H14 -7.7080 0.5508 3.3170 H 1 UNK 0.0618
36 C14 -8.0331 1.2752 1.3604 C.ar 1 UNK -0.0581
37 H15 -7.1150 1.7402 1.2833 H 1 UNK 0.0620
38 O3 -7.8315 0.4264 -2.5360 O.2 1 UNK -0.2754
39 C15 -3.7838 1.1173 -1.3035 C.3 1 UNK 0.1005
40 H16 -3.0890 1.6449 -1.9230 H 1 UNK 0.0640
@<TRIPOS>BOND
1 39 1 1
2 1 17 am
3 39 19 1
4 19 17 1
5 19 21 1
6 1 2 1
7 2 14 1
8 39 13 1
9 13 4 1
10 4 2 1
11 21 23 am
12 17 18 2
13 14 16 ar
14 23 38 2
15 23 24 1
16 14 15 ar
17 4 9 1
18 4 5 1
19 24 27 1
20 27 36 ar
21 27 28 ar
22 28 30 ar
23 36 34 ar
24 30 32 ar
25 32 34 ar
26 39 40 1
27 19 20 1
28 2 3 1
29 21 22 1
30 24 26 1
31 24 25 1
32 9 12 1
33 9 11 1
34 9 10 1
35 5 8 1
36 5 7 1
37 5 6 1
38 36 37 1
39 28 29 1
40 30 31 1
41 34 35 1
42 32 33 1
@<TRIPOS>MOLECULE
FDBD01805
42 43 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 12.8115 -4.6471 3.4731 N.4 1 UNK 0.2340
2 H 12.0363 -4.0812 3.1280 H 1 UNK 0.2019
3 H1 12.8581 -5.5921 3.0920 H 1 UNK 0.2019
4 C 12.5742 -4.7683 4.9759 C.3 1 UNK -0.0075
5 H2 12.3991 -5.7932 5.2284 H 1 UNK 0.0866
6 H3 13.4353 -4.4138 5.5029 H 1 UNK 0.0866
7 C1 11.3827 -3.9492 5.3589 C.ar 1 UNK -0.0030
8 C2 10.1296 -4.2971 4.8280 C.ar 1 UNK -0.0535
9 H4 9.9957 -5.2238 4.3940 H 1 UNK 0.0622
10 C3 9.0678 -3.3995 4.8839 C.ar 1 UNK -0.0613
11 H5 8.1282 -3.6948 4.5757 H 1 UNK 0.0618
12 C4 9.2729 -2.0751 5.3647 C.ar 1 UNK -0.0617
13 H6 8.6051 -1.3145 5.1634 H 1 UNK 0.0618
14 C5 10.4555 -1.8543 6.1428 C.ar 1 UNK -0.0613
15 H7 10.5247 -1.0176 6.7430 H 1 UNK 0.0618
16 C6 11.5169 -2.7639 6.0953 C.ar 1 UNK -0.0535
17 H8 12.3945 -2.5635 6.5999 H 1 UNK 0.0622
18 C7 14.0525 -3.9186 3.0324 C.3 1 UNK 0.0077
19 H9 14.7090 -3.8997 3.8771 H 1 UNK 0.0867
20 H10 14.4640 -4.4383 2.1925 H 1 UNK 0.0867
21 C8 13.8215 -2.4355 2.6200 C.3 1 UNK 0.0077
22 H11 13.0673 -2.0347 3.2645 H 1 UNK 0.0867
23 H12 14.7462 -1.9057 2.7155 H 1 UNK 0.0867
24 N1 13.3285 -2.2952 1.1981 N.4 1 UNK 0.2340
25 H13 14.0788 -2.6362 0.5971 H 1 UNK 0.2019
26 H14 12.4664 -2.8325 1.1058 H 1 UNK 0.2019
27 C9 13.0421 -0.8507 0.7600 C.3 1 UNK -0.0078
28 H15 13.8226 -0.1955 1.0864 H 1 UNK 0.0866
29 H16 12.9861 -0.7966 -0.3072 H 1 UNK 0.0866
30 C10 11.7485 -0.4563 1.3538 C.2 1 UNK -0.0072
31 C11 11.5762 0.4166 2.3522 C.2 1 UNK -0.0755
32 H17 12.2313 1.1909 2.5427 H 1 UNK 0.0577
33 C12 10.2862 0.1557 3.2080 C.3 1 UNK -0.0306
34 H18 10.4180 0.6781 4.1325 H 1 UNK 0.0310
35 H19 9.4394 0.5036 2.6542 H 1 UNK 0.0310
36 C13 10.0746 -1.2107 3.5356 C.3 1 UNK -0.0310
37 H20 10.8179 -1.8862 3.9045 H 1 UNK 0.0310
38 H21 9.3688 -1.4070 4.3154 H 1 UNK 0.0310
39 C14 9.5089 -1.1862 2.0824 C.2 1 UNK -0.0833
40 H22 8.5009 -1.1400 1.8661 H 1 UNK 0.0572
41 C15 10.5782 -1.2366 1.0300 C.2 1 UNK -0.0578
42 H23 10.4852 -1.7785 0.1567 H 1 UNK 0.0619
@<TRIPOS>BOND
1 16 7 ar
2 14 16 ar
3 8 7 ar
4 10 8 ar
5 12 10 ar
6 12 14 ar
7 41 30 1
8 39 41 2
9 31 30 2
10 33 31 1
11 36 33 1
12 36 39 1
13 18 1 1
14 21 18 1
15 21 24 1
16 27 24 1
17 27 30 1
18 4 1 1
19 4 7 1
20 1 3 1
21 1 2 1
22 24 26 1
23 24 25 1
24 4 6 1
25 4 5 1
26 27 29 1
27 27 28 1
28 18 20 1
29 18 19 1
30 21 23 1
31 21 22 1
32 16 17 1
33 41 42 1
34 8 9 1
35 31 32 1
36 10 11 1
37 14 15 1
38 33 35 1
39 33 34 1
40 39 40 1
41 36 38 1
42 36 37 1
43 12 13 1
@<TRIPOS>MOLECULE
FDBD01806
25 26 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -1.7330 -0.6838 -0.0123 S.O2 1 UNK -0.0044
2 O -2.5229 -1.5672 0.8230 O.2 1 UNK -0.1720
3 O1 -2.2201 -0.2741 -1.3164 O.2 1 UNK -0.1720
4 O2 0.4418 2.9575 -0.8655 O.2 1 UNK -0.2754
5 O3 3.0889 -0.4788 -0.7794 O.co2 1 UNK -0.5478
6 O4 2.4931 0.0797 1.3488 O.co2 1 UNK -0.5478
7 N 0.0963 0.9522 0.3270 N.am 1 UNK -0.2686
8 C -0.0296 -1.3806 -0.2051 C.3 1 UNK 0.1079
9 C1 -1.2284 0.7455 0.9324 C.3 1 UNK 0.1534
10 C2 0.8102 -0.0995 -0.3719 C.3 1 UNK 0.0916
11 C3 -1.5800 2.1665 0.4765 C.3 1 UNK 0.0629
12 C4 -0.1697 2.2029 -0.1437 C.2 1 UNK 0.2210
13 C5 0.0336 -2.2732 -1.4453 C.3 1 UNK -0.0380
14 C6 0.3237 -2.1991 1.0464 C.3 1 UNK -0.0380
15 C7 2.1962 -0.1481 0.1855 C.2 1 UNK 0.0643
16 H -1.5423 0.5298 1.9323 H 1 UNK 0.0750
17 H1 0.9303 0.0523 -1.4243 H 1 UNK 0.0584
18 H2 -1.7432 2.8673 1.2684 H 1 UNK 0.0393
19 H3 -2.4618 2.3872 -0.0880 H 1 UNK 0.0393
20 H4 -0.2134 -1.6970 -2.3124 H 1 UNK 0.0251
21 H5 -0.6638 -3.0781 -1.3414 H 1 UNK 0.0251
22 H6 1.0222 -2.6691 -1.5498 H 1 UNK 0.0251
23 H7 0.2775 -1.5686 1.9097 H 1 UNK 0.0251
24 H8 1.3128 -2.5948 0.9463 H 1 UNK 0.0251
25 H9 -0.3731 -3.0038 1.1547 H 1 UNK 0.0251
@<TRIPOS>BOND
1 1 2 2
2 1 3 2
3 1 8 1
4 1 9 1
5 4 12 2
6 5 15 ar
7 6 15 ar
8 7 9 1
9 7 10 1
10 7 12 am
11 8 10 1
12 8 13 1
13 8 14 1
14 9 11 1
15 10 15 1
16 11 12 1
17 9 16 1
18 10 17 1
19 11 18 1
20 11 19 1
21 13 20 1
22 13 21 1
23 13 22 1
24 14 23 1
25 14 24 1
26 14 25 1
@<TRIPOS>MOLECULE
FDBD01809
23 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 F 1.4069 0.5216 -2.1535 F 1 UNK -0.1884
2 C 2.7430 0.4609 -2.0139 C.2 1 UNK 0.2992
3 C1 3.4049 -0.8234 -2.2914 C.2 1 UNK 0.4555
4 O 2.7903 -1.8546 -2.5375 O.2 1 UNK -0.2110
5 N 4.7718 -0.7837 -2.2267 N.am 1 UNK -0.0464
6 H 5.2521 -1.5907 -2.5221 H 1 UNK 0.4575
7 C2 5.5425 0.2695 -1.7908 C.2 1 UNK 0.6666
8 O1 6.7550 0.1039 -1.6971 O.2 1 UNK -0.1526
9 N1 4.8477 1.4259 -1.4500 N.am 1 UNK -0.0468
10 C3 5.5507 2.6500 -1.0517 C.3 1 UNK 0.2683
11 H1 4.8344 3.1728 -0.4530 H 1 UNK 0.1410
12 C4 6.7695 2.5233 -0.1398 C.3 1 UNK 0.0390
13 H2 6.7034 3.1491 0.7256 H 1 UNK 0.0357
14 H3 6.8686 1.5226 0.2260 H 1 UNK 0.0357
15 C5 7.9327 2.8864 -1.0327 C.3 1 UNK -0.0207
16 H4 8.7510 3.3312 -0.5059 H 1 UNK 0.0290
17 H5 8.3417 2.0185 -1.5063 H 1 UNK 0.0290
18 C6 7.2962 3.8100 -2.0436 C.3 1 UNK 0.0546
19 H6 7.8473 3.8191 -2.9607 H 1 UNK 0.0562
20 H7 7.2776 4.8120 -1.6688 H 1 UNK 0.0562
21 O2 5.9625 3.3328 -2.2455 O.3 1 UNK -0.3200
22 C7 3.4706 1.5042 -1.6188 C.2 1 UNK 0.2215
23 H8 2.9956 2.4011 -1.4317 H 1 UNK 0.1408
@<TRIPOS>BOND
1 5 7 am
2 5 3 am
3 9 7 am
4 9 22 1
5 2 22 2
6 2 3 1
7 21 10 1
8 21 18 1
9 10 12 1
10 12 15 1
11 18 15 1
12 1 2 1
13 9 10 1
14 8 7 2
15 4 3 2
16 5 6 1
17 10 11 1
18 22 23 1
19 12 14 1
20 12 13 1
21 18 20 1
22 18 19 1
23 15 17 1
24 15 16 1
@<TRIPOS>MOLECULE
FDBD01810
96 99 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 2.5800 -3.7798 0.1575 O.3 1 UNK -0.3740
2 O1 -0.9619 1.1797 -2.0847 O.2 1 UNK -0.2709
3 N 4.0475 0.6100 -1.1047 N.4 1 UNK 0.2403
4 N1 -5.1887 1.3569 0.4454 N.4 1 UNK 0.2358
5 N2 5.8294 1.7155 1.9601 N.4 1 UNK 0.2346
6 N3 -0.0813 -3.1358 -0.4783 N.4 1 UNK 0.3022
7 N4 1.3654 1.2872 -1.7553 N.am 1 UNK -0.3034
8 N5 -1.9103 -1.7423 -0.0110 N.4 1 UNK 0.3008
9 N6 -2.1716 -4.1359 -0.1085 N.4 1 UNK 0.2985
10 C 4.4021 1.4970 -0.0162 C.3 1 UNK 0.0093
11 C1 2.9986 -0.3240 -0.9514 C.3 1 UNK 0.0007
12 C2 5.4401 0.8254 0.8736 C.3 1 UNK 0.0087
13 C3 -3.0776 0.8453 0.9537 C.3 1 UNK 0.0149
14 C4 -4.0141 1.8811 0.9361 C.3 1 UNK -0.0176
15 C5 -3.7311 -0.3170 0.4568 C.3 1 UNK 0.0504
16 C6 1.6841 0.0144 -1.2730 C.3 1 UNK 0.0713
17 C7 3.2927 -1.6003 -0.4713 C.3 1 UNK 0.0236
18 C8 -5.0275 0.0291 0.1530 C.3 1 UNK -0.0233
19 C9 0.9578 -2.1997 -0.6343 C.3 1 UNK 0.0176
20 C10 4.7738 0.6956 -2.3546 C.3 1 UNK -0.0426
21 C11 2.2723 -2.5382 -0.3127 C.3 1 UNK 0.1063
22 C12 0.6638 -0.9235 -1.1146 C.3 1 UNK 0.0168
23 C13 -3.2269 -1.6470 0.2676 C.3 1 UNK 0.0019
24 C14 -1.7752 1.1164 1.4181 C.3 1 UNK -0.0445
25 C15 -3.7121 3.1796 1.3615 C.3 1 UNK -0.0094
26 C16 -6.4231 2.0889 0.2595 C.3 1 UNK -0.0428
27 C17 4.8213 1.7057 3.0218 C.3 1 UNK -0.0431
28 C18 7.1361 1.3324 2.4981 C.3 1 UNK -0.0431
29 C19 -1.4556 -2.9979 -0.1847 C.3 1 UNK 0.0123
30 C20 -1.4588 2.4106 1.8467 C.3 1 UNK -0.0524
31 C21 -2.4139 3.4249 1.8179 C.3 1 UNK -0.0480
32 C22 -4.0689 -2.7353 0.3728 C.3 1 UNK 0.0316
33 C23 -3.4803 -3.9673 0.1730 C.3 1 UNK -0.0171
34 C24 0.1064 1.7789 -2.1200 C.2 1 UNK 0.2367
35 C25 2.5390 -3.9651 1.5710 C.3 1 UNK 0.0371
36 C26 0.1848 3.1933 -2.5880 C.2 1 UNK -0.0069
37 C27 -0.9161 3.8415 -2.9811 C.2 1 UNK -0.0938
38 H 3.6983 -0.3116 -0.8419 H 1 UNK 0.2036
39 H1 -6.0180 1.9420 0.3441 H 1 UNK 0.2033
40 H2 5.8974 2.6621 1.5863 H 1 UNK 0.2030
41 H3 0.2594 -3.7461 0.2645 H 1 UNK 0.2144
42 H4 -0.2007 -3.3338 -1.4718 H 1 UNK 0.2144
43 H5 2.1183 1.9144 -1.8501 H 1 UNK 0.1495
44 H6 -1.3922 -1.3219 0.7605 H 1 UNK 0.2143
45 H7 -1.7713 -1.2628 -0.9005 H 1 UNK 0.2143
46 H8 -1.7631 -4.7186 0.6222 H 1 UNK 0.2140
47 H9 -2.1313 -4.5611 -1.0348 H 1 UNK 0.2140
48 H10 3.5289 1.7192 0.5608 H 1 UNK 0.0868
49 H11 4.8087 2.4030 -0.4145 H 1 UNK 0.0868
50 H12 2.2903 0.4062 -1.2832 H 1 UNK 0.0870
51 H13 5.0255 -0.0716 1.2839 H 1 UNK 0.0867
52 H14 6.3045 0.5955 0.2863 H 1 UNK 0.0867
53 H15 -2.1568 0.3197 1.0980 H 1 UNK 0.0362
54 H16 -4.1905 2.9150 1.1478 H 1 UNK 0.0854
55 H17 -3.0022 -1.1001 0.4761 H 1 UNK 0.0413
56 H18 2.7178 0.2852 -1.2182 H 1 UNK 0.0556
57 H19 3.7463 -1.4720 0.4892 H 1 UNK 0.0348
58 H20 3.8959 -2.0222 -1.2478 H 1 UNK 0.0348
59 H21 -5.2144 -0.1393 -0.8870 H 1 UNK 0.0819
60 H22 -5.7140 -0.5634 0.7209 H 1 UNK 0.0819
61 H23 1.6726 -2.9349 -0.3288 H 1 UNK 0.0881
62 H24 5.0857 1.7061 -2.5174 H 1 UNK 0.0778
63 H25 4.1392 0.3844 -3.1579 H 1 UNK 0.0778
64 H26 5.6332 0.0595 -2.3120 H 1 UNK 0.0778
65 H27 1.2392 -2.8116 -0.3666 H 1 UNK 0.0655
66 H28 0.2104 -1.0519 -2.0753 H 1 UNK 0.0341
67 H29 0.0603 -0.5016 -0.3383 H 1 UNK 0.0341
68 H30 -3.4491 -2.6934 0.2431 H 1 UNK 0.0861
69 H31 -1.1030 0.8781 0.6205 H 1 UNK 0.0270
70 H32 -1.6942 0.5269 2.3074 H 1 UNK 0.0270
71 H33 -4.3829 3.4191 2.1600 H 1 UNK 0.0320
72 H34 -3.8104 3.7832 0.4835 H 1 UNK 0.0320
73 H35 -7.1718 1.4321 -0.1315 H 1 UNK 0.0778
74 H36 -6.2607 2.8935 -0.4269 H 1 UNK 0.0778
75 H37 -6.7495 2.4824 1.1995 H 1 UNK 0.0778
76 H38 4.7377 0.7182 3.4251 H 1 UNK 0.0777
77 H39 3.8769 2.0079 2.6197 H 1 UNK 0.0777
78 H40 5.1126 2.3839 3.7965 H 1 UNK 0.0777
79 H41 7.0815 0.3402 2.8948 H 1 UNK 0.0777
80 H42 7.4150 2.0125 3.2756 H 1 UNK 0.0777
81 H43 7.8667 1.3645 1.7171 H 1 UNK 0.0777
82 H44 -2.4968 -2.8945 0.0392 H 1 UNK 0.2165
83 H45 -0.6428 2.7424 1.2392 H 1 UNK 0.0265
84 H46 -1.2845 2.2781 2.8941 H 1 UNK 0.0265
85 H47 -2.5072 3.7833 2.8218 H 1 UNK 0.0267
86 H48 -2.0262 4.0916 1.0762 H 1 UNK 0.0267
87 H49 -4.8468 -2.6208 -0.3529 H 1 UNK 0.0372
88 H50 -4.4173 -2.7385 1.3845 H 1 UNK 0.0372
89 H51 -3.6597 -4.5245 1.0687 H 1 UNK 0.0820
90 H52 -3.9298 -4.2629 -0.7519 H 1 UNK 0.0820
91 H53 2.7991 -4.9761 1.8059 H 1 UNK 0.0524
92 H54 1.5522 -3.7582 1.9294 H 1 UNK 0.0524
93 H55 3.2349 -3.3000 2.0382 H 1 UNK 0.0524
94 H56 1.0970 3.6755 -2.6084 H 1 UNK 0.0663
95 H57 -1.8306 3.3636 -2.9625 H 1 UNK 0.0536
96 H58 -0.8516 4.8198 -3.3032 H 1 UNK 0.0536
@<TRIPOS>BOND
1 1 21 1
2 1 35 1
3 2 34 2
4 3 10 1
5 3 11 1
6 3 20 1
7 4 14 1
8 4 18 1
9 4 26 1
10 5 12 1
11 5 27 1
12 5 28 1
13 6 19 1
14 6 29 1
15 7 16 1
16 7 34 am
17 8 23 1
18 8 29 1
19 9 29 1
20 9 33 1
21 10 12 1
22 11 16 1
23 11 17 1
24 13 14 1
25 13 15 1
26 13 24 1
27 14 25 1
28 15 18 1
29 15 23 1
30 16 22 1
31 17 21 1
32 19 21 1
33 19 22 1
34 23 32 1
35 24 30 1
36 25 31 1
37 30 31 1
38 32 33 1
39 34 36 1
40 36 37 2
41 3 38 1
42 4 39 1
43 5 40 1
44 6 41 1
45 6 42 1
46 7 43 1
47 8 44 1
48 8 45 1
49 9 46 1
50 9 47 1
51 10 48 1
52 10 49 1
53 11 50 1
54 12 51 1
55 12 52 1
56 13 53 1
57 14 54 1
58 15 55 1
59 16 56 1
60 17 57 1
61 17 58 1
62 18 59 1
63 18 60 1
64 19 61 1
65 20 62 1
66 20 63 1
67 20 64 1
68 21 65 1
69 22 66 1
70 22 67 1
71 23 68 1
72 24 69 1
73 24 70 1
74 25 71 1
75 25 72 1
76 26 73 1
77 26 74 1
78 26 75 1
79 27 76 1
80 27 77 1
81 27 78 1
82 28 79 1
83 28 80 1
84 28 81 1
85 29 82 1
86 30 83 1
87 30 84 1
88 31 85 1
89 31 86 1
90 32 87 1
91 32 88 1
92 33 89 1
93 33 90 1
94 35 91 1
95 35 92 1
96 35 93 1
97 36 94 1
98 37 95 1
99 37 96 1
@<TRIPOS>MOLECULE
FDBD01811
29 30 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 P 1.8221 0.3594 -1.5489 P.3 1 UNK 0.5887
2 O 3.0618 0.9868 -2.3483 O.3 1 UNK -0.4002
3 C 3.3688 0.9719 -3.6865 C.ar 1 UNK 0.1430
4 C1 4.7622 1.1214 -3.9588 C.ar 1 UNK 0.0281
5 C2 5.7311 1.2087 -2.9292 C.ar 1 UNK -0.0504
6 H 5.4211 1.1511 -1.9465 H 1 UNK 0.0625
7 C3 7.0914 1.3700 -3.1991 C.ar 1 UNK -0.0610
8 H1 7.7707 1.4273 -2.4243 H 1 UNK 0.0618
9 C4 7.5248 1.4528 -4.5130 C.ar 1 UNK -0.0611
10 H2 8.5275 1.5776 -4.7227 H 1 UNK 0.0618
11 C5 6.5962 1.3663 -5.5494 C.ar 1 UNK -0.0504
12 H3 6.9258 1.4286 -6.5253 H 1 UNK 0.0625
13 C6 5.2147 1.1955 -5.2994 C.ar 1 UNK 0.0279
14 C7 4.2742 1.1071 -6.3435 C.ar 1 UNK 0.1404
15 O1 4.7432 1.2414 -7.6277 O.3 1 UNK -0.4004
16 P1 3.8454 1.3170 -8.9631 P.3 1 UNK 0.5886
17 O2 4.7846 1.8164 -10.0641 O.3 1 UNK -0.1039
18 O3 2.7981 2.3923 -8.8163 O.3 1 UNK -0.1039
19 O4 3.4233 -0.0738 -9.3703 O.2 1 UNK -0.2114
20 C8 2.9215 0.9303 -6.0594 C.ar 1 UNK -0.0124
21 H4 2.2532 0.8279 -6.8391 H 1 UNK 0.0658
22 C9 2.4433 0.8878 -4.7361 C.ar 1 UNK -0.0042
23 C10 0.9572 0.7823 -4.5540 C.3 1 UNK -0.0361
24 H5 0.7281 -0.1017 -3.9963 H 1 UNK 0.0279
25 H6 0.6010 1.6408 -4.0239 H 1 UNK 0.0279
26 H7 0.4831 0.7326 -5.5120 H 1 UNK 0.0279
27 O5 2.3224 0.2103 -0.1065 O.3 1 UNK -0.1039
28 O6 1.5467 -1.0474 -2.0155 O.3 1 UNK -0.1039
29 O7 0.6984 1.3660 -1.4711 O.2 1 UNK -0.2114
@<TRIPOS>BOND
1 22 20 ar
2 3 22 ar
3 14 20 ar
4 13 14 ar
5 13 11 ar
6 4 13 ar
7 11 9 ar
8 7 9 ar
9 5 7 ar
10 4 5 ar
11 4 3 ar
12 1 29 2
13 1 28 1
14 1 27 1
15 1 2 1
16 2 3 1
17 22 23 1
18 15 14 1
19 16 15 1
20 16 19 2
21 16 18 1
22 16 17 1
23 20 21 1
24 5 6 1
25 11 12 1
26 23 26 1
27 23 25 1
28 23 24 1
29 7 8 1
30 9 10 1
@<TRIPOS>MOLECULE
FDBD01812
31 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I 0.0335 2.0425 -1.3411 I 1 UNK -0.0413
2 I1 2.8660 -3.0823 0.4173 I 1 UNK -0.0435
3 I2 -3.0906 -2.9213 0.3626 I 1 UNK -0.0416
4 O 4.8550 2.0499 1.3979 O.co2 1 UNK -0.5498
5 O1 4.8995 1.4089 -0.7807 O.co2 1 UNK -0.5498
6 N -2.4496 0.0995 -0.6743 N.2 1 UNK -0.2384
7 N1 -4.0923 1.5148 0.3789 N.pl3 1 UNK -0.3272
8 C 2.4909 0.0129 -0.6441 C.3 1 UNK -0.0206
9 C1 1.1668 -0.6538 -0.4159 C.ar 1 UNK -0.0187
10 C2 3.0273 0.7391 0.5910 C.3 1 UNK -0.0092
11 C3 -0.0212 0.0377 -0.6528 C.ar 1 UNK 0.0439
12 C4 1.1279 -1.9726 0.0367 C.ar 1 UNK 0.0186
13 C5 -1.2482 -0.5898 -0.4371 C.ar 1 UNK 0.0917
14 C6 -0.0990 -2.6000 0.2525 C.ar 1 UNK -0.0331
15 C7 -1.2871 -1.9086 0.0155 C.ar 1 UNK 0.0408
16 C8 4.3405 1.4280 0.3085 C.2 1 UNK 0.0421
17 C9 -2.9361 0.7567 0.3315 C.2 1 UNK 0.0841
18 C10 -4.9451 1.6578 -0.7925 C.3 1 UNK 0.0012
19 C11 -4.6380 1.9804 1.6460 C.3 1 UNK 0.0012
20 H 2.3800 0.7253 -1.4347 H 1 UNK 0.0317
21 H1 3.1936 -0.7563 -0.8879 H 1 UNK 0.0317
22 H2 3.1715 0.0269 1.3764 H 1 UNK 0.0328
23 H3 2.3143 1.4847 0.8749 H 1 UNK 0.0328
24 H4 -0.1278 -3.5757 0.5875 H 1 UNK 0.0639
25 H5 -2.3924 0.7083 1.2073 H 1 UNK 0.0999
26 H6 -4.4337 1.2819 -1.6540 H 1 UNK 0.0428
27 H7 -5.1790 2.6915 -0.9393 H 1 UNK 0.0428
28 H8 -5.8493 1.1050 -0.6450 H 1 UNK 0.0428
29 H9 -3.9202 1.8214 2.4234 H 1 UNK 0.0428
30 H10 -5.5325 1.4377 1.8700 H 1 UNK 0.0428
31 H11 -4.8623 3.0243 1.5757 H 1 UNK 0.0428
@<TRIPOS>BOND
1 1 11 1
2 2 12 1
3 3 15 1
4 4 16 ar
5 5 16 ar
6 6 13 1
7 6 17 2
8 7 17 1
9 7 18 1
10 7 19 1
11 8 9 1
12 8 10 1
13 9 11 ar
14 9 12 ar
15 10 16 1
16 11 13 ar
17 12 14 ar
18 13 15 ar
19 14 15 ar
20 8 20 1
21 8 21 1
22 10 22 1
23 10 23 1
24 14 24 1
25 17 25 1
26 18 26 1
27 18 27 1
28 18 28 1
29 19 29 1
30 19 30 1
31 19 31 1
@<TRIPOS>MOLECULE
FDBD01814
39 39 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I -0.4552 -1.9682 1.6214 I 1 UNK -0.0416
2 I1 3.2966 2.6318 0.1645 I 1 UNK -0.0435
3 I2 -2.5787 3.3879 -0.4520 I 1 UNK -0.0418
4 O 3.1038 0.3011 -1.8618 O.co2 1 UNK -0.5495
5 O1 4.9853 -0.1457 -0.6761 O.co2 1 UNK -0.5495
6 O2 -2.9167 -0.6331 -1.4461 O.2 1 UNK -0.2755
7 N -2.5287 0.3206 0.6673 N.am 1 UNK -0.2838
8 C 2.8898 -1.1736 0.0186 C.3 1 UNK 0.0024
9 C1 2.3373 -0.3447 1.1929 C.3 1 UNK -0.0177
10 C2 3.6889 -2.3791 0.5471 C.3 1 UNK -0.0477
11 C3 1.1554 0.5146 0.8113 C.ar 1 UNK -0.0187
12 C4 -0.1352 0.0111 0.9193 C.ar 1 UNK 0.0397
13 C5 3.7819 -0.2946 -0.8479 C.2 1 UNK 0.0451
14 C6 4.2917 -3.2201 -0.5714 C.3 1 UNK -0.0647
15 C7 1.3776 1.8077 0.3533 C.ar 1 UNK 0.0186
16 C8 -1.2200 0.8128 0.5643 C.ar 1 UNK 0.0602
17 C9 0.2929 2.6095 -0.0017 C.ar 1 UNK -0.0334
18 C10 -1.0060 2.1119 0.1038 C.ar 1 UNK 0.0366
19 C11 -4.6576 -0.7186 0.2202 C.3 1 UNK 0.0240
20 C12 -3.2729 -0.3592 -0.3049 C.2 1 UNK 0.2172
21 C13 -5.5279 -1.4640 -0.7892 C.3 1 UNK -0.0476
22 C14 -6.9025 -1.8081 -0.2328 C.3 1 UNK -0.0648
23 H -2.9800 0.4714 1.5291 H 1 UNK 0.1549
24 H1 2.0731 -1.5377 -0.5691 H 1 UNK 0.0363
25 H2 3.1170 0.2916 1.5564 H 1 UNK 0.0320
26 H3 2.0009 -1.0347 1.9383 H 1 UNK 0.0320
27 H4 3.0341 -2.9970 1.1253 H 1 UNK 0.0269
28 H5 4.4965 -1.9984 1.1368 H 1 UNK 0.0269
29 H6 3.5074 -3.6169 -1.1816 H 1 UNK 0.0230
30 H7 4.8561 -4.0246 -0.1482 H 1 UNK 0.0230
31 H8 4.9349 -2.6093 -1.1698 H 1 UNK 0.0230
32 H9 0.4513 3.5707 -0.3423 H 1 UNK 0.0639
33 H10 -5.1592 0.1859 0.4944 H 1 UNK 0.0358
34 H11 -4.5134 -1.3766 1.0516 H 1 UNK 0.0358
35 H12 -5.0326 -2.3714 -1.0651 H 1 UNK 0.0267
36 H13 -5.6704 -0.8211 -1.6325 H 1 UNK 0.0267
37 H14 -6.7933 -2.4523 0.6146 H 1 UNK 0.0230
38 H15 -7.4782 -2.3042 -0.9860 H 1 UNK 0.0230
39 H16 -7.4022 -0.9097 0.0641 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 12 1
2 2 15 1
3 3 18 1
4 4 13 ar
5 5 13 ar
6 6 20 2
7 7 16 1
8 7 20 am
9 8 9 1
10 8 10 1
11 8 13 1
12 9 11 1
13 10 14 1
14 11 12 ar
15 11 15 ar
16 12 16 ar
17 15 17 ar
18 16 18 ar
19 17 18 ar
20 19 20 1
21 19 21 1
22 21 22 1
23 7 23 1
24 8 24 1
25 9 25 1
26 9 26 1
27 10 27 1
28 10 28 1
29 14 29 1
30 14 30 1
31 14 31 1
32 17 32 1
33 19 33 1
34 19 34 1
35 21 35 1
36 21 36 1
37 22 37 1
38 22 38 1
39 22 39 1
@<TRIPOS>MOLECULE
FDBD01815
24 24 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.6679 1.1587 0.2570 O.3 1 UNK -0.3407
2 O1 -0.8870 -2.4483 -0.3388 O.3 1 UNK -0.3865
3 O2 1.8623 -2.0693 0.4696 O.3 1 UNK -0.3864
4 O3 2.8609 0.5414 -0.4619 O.3 1 UNK -0.3841
5 O4 1.1222 2.6552 0.2574 O.3 1 UNK -0.3649
6 O5 -3.3742 0.9717 -0.1865 O.3 1 UNK -0.3924
7 C -0.3727 -1.2470 0.2300 C.3 1 UNK 0.1119
8 C1 1.0856 -1.0709 -0.1940 C.3 1 UNK 0.1141
9 C2 -1.2211 -0.0621 -0.2375 C.3 1 UNK 0.1130
10 C3 1.6082 0.3151 0.1839 C.3 1 UNK 0.1339
11 C4 0.6388 1.4132 -0.2534 C.3 1 UNK 0.1854
12 C5 -2.6550 -0.1577 0.2740 C.3 1 UNK 0.0730
13 H -0.3509 -3.2010 -0.0440 H 1 UNK 0.2100
14 H1 1.5309 -2.9489 0.2300 H 1 UNK 0.2100
15 H2 3.4906 -0.1469 -0.1962 H 1 UNK 0.2101
16 H3 0.5219 3.3695 -0.0078 H 1 UNK 0.2126
17 H4 -4.2893 0.9241 0.1318 H 1 UNK 0.2095
18 H5 -0.4147 -1.2976 1.2980 H 1 UNK 0.0647
19 H6 1.1589 -1.1703 -1.2568 H 1 UNK 0.0648
20 H7 -1.2228 -0.0812 -1.3073 H 1 UNK 0.0647
21 H8 1.7145 0.3472 1.2481 H 1 UNK 0.0671
22 H9 0.5788 1.4416 -1.3213 H 1 UNK 0.0935
23 H10 -3.1113 -1.0516 -0.0969 H 1 UNK 0.0584
24 H11 -2.6609 -0.1841 1.3437 H 1 UNK 0.0584
@<TRIPOS>BOND
1 1 9 1
2 1 11 1
3 2 7 1
4 3 8 1
5 4 10 1
6 5 11 1
7 6 12 1
8 7 8 1
9 7 9 1
10 8 10 1
11 9 12 1
12 10 11 1
13 2 13 1
14 3 14 1
15 4 15 1
16 5 16 1
17 6 17 1
18 7 18 1
19 8 19 1
20 9 20 1
21 10 21 1
22 11 22 1
23 12 23 1
24 12 24 1
@<TRIPOS>MOLECULE
FDBD01816
48 48 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.8826 0.3288 -0.0632 O.3 1 UNK -0.4557
2 O1 2.8741 -1.1989 -0.6609 O.3 1 UNK -0.4911
3 O2 0.2515 -1.1217 -1.4449 O.2 1 UNK -0.2448
4 N -4.4743 -0.4111 0.3080 N.4 1 UNK 0.2372
5 N1 4.7430 3.0825 0.4749 N.pl3 1 UNK -0.3579
6 C -3.2035 0.2828 0.5137 C.3 1 UNK 0.0032
7 C1 -5.4036 -0.1093 1.3961 C.3 1 UNK -0.0347
8 C2 -5.0574 -0.0384 -0.9804 C.3 1 UNK -0.0347
9 C3 -2.0920 -0.3866 -0.2788 C.3 1 UNK 0.1323
10 C4 -5.7353 1.3727 1.4396 C.3 1 UNK -0.0245
11 C5 -6.3485 -0.7964 -1.2386 C.3 1 UNK -0.0245
12 C6 1.4093 0.6824 -0.4012 C.ar 1 UNK 0.1006
13 C7 2.6873 0.1236 -0.3900 C.ar 1 UNK 0.1362
14 C8 0.2175 -0.1478 -0.7088 C.2 1 UNK 0.3429
15 C9 3.4767 -1.9904 0.3608 C.3 1 UNK 0.0894
16 C10 1.2383 2.0381 -0.1212 C.ar 1 UNK -0.0425
17 C11 2.9731 -3.4202 0.2364 C.3 1 UNK -0.0215
18 C12 3.7944 0.9206 -0.0988 C.ar 1 UNK 0.0015
19 C13 3.6235 2.2762 0.1813 C.ar 1 UNK 0.0281
20 C14 2.3455 2.8350 0.1702 C.ar 1 UNK -0.0400
21 C15 3.5632 -4.3219 1.3058 C.3 1 UNK -0.0622
22 H -4.2970 -1.4156 0.3040 H 1 UNK 0.2034
23 H1 5.6451 2.6883 0.4828 H 1 UNK 0.1423
24 H2 4.6223 4.0395 0.6719 H 1 UNK 0.1423
25 H3 -2.9555 0.2606 1.5543 H 1 UNK 0.0848
26 H4 -3.3050 1.2937 0.1780 H 1 UNK 0.0848
27 H5 -4.9571 -0.3945 2.3257 H 1 UNK 0.0812
28 H6 -6.3091 -0.6546 1.2297 H 1 UNK 0.0812
29 H7 -4.3584 -0.2644 -1.7584 H 1 UNK 0.0812
30 H8 -5.2768 1.0087 -0.9630 H 1 UNK 0.0812
31 H9 -1.9751 -1.3983 0.0494 H 1 UNK 0.0752
32 H10 -2.3355 -0.3845 -1.3207 H 1 UNK 0.0752
33 H11 -4.8396 1.9339 1.6056 H 1 UNK 0.0281
34 H12 -6.4263 1.5603 2.2347 H 1 UNK 0.0281
35 H13 -6.1736 1.6675 0.5091 H 1 UNK 0.0281
36 H14 -6.1472 -1.8471 -1.2593 H 1 UNK 0.0281
37 H15 -6.7581 -0.4931 -2.1794 H 1 UNK 0.0281
38 H16 -7.0495 -0.5828 -0.4589 H 1 UNK 0.0281
39 H17 3.2132 -1.5989 1.3211 H 1 UNK 0.0696
40 H18 4.5413 -1.9701 0.2552 H 1 UNK 0.0696
41 H19 0.2928 2.4515 -0.1296 H 1 UNK 0.0627
42 H20 3.2453 -3.8006 -0.7260 H 1 UNK 0.0295
43 H21 1.9103 -3.4100 0.3599 H 1 UNK 0.0295
44 H22 4.7400 0.5072 -0.0906 H 1 UNK 0.0673
45 H23 2.2191 3.8380 0.3776 H 1 UNK 0.0636
46 H24 4.6279 -4.3482 1.2025 H 1 UNK 0.0231
47 H25 3.1696 -5.3108 1.1956 H 1 UNK 0.0231
48 H26 3.3080 -3.9422 2.2731 H 1 UNK 0.0231
@<TRIPOS>BOND
1 1 9 1
2 1 14 1
3 2 13 1
4 2 15 1
5 3 14 2
6 4 6 1
7 4 7 1
8 4 8 1
9 5 19 1
10 6 9 1
11 7 10 1
12 8 11 1
13 12 13 ar
14 12 14 1
15 12 16 ar
16 13 18 ar
17 15 17 1
18 16 20 ar
19 17 21 1
20 18 19 ar
21 19 20 ar
22 4 22 1
23 5 23 1
24 5 24 1
25 6 25 1
26 6 26 1
27 7 27 1
28 7 28 1
29 8 29 1
30 8 30 1
31 9 31 1
32 9 32 1
33 10 33 1
34 10 34 1
35 10 35 1
36 11 36 1
37 11 37 1
38 11 38 1
39 15 39 1
40 15 40 1
41 16 41 1
42 17 42 1
43 17 43 1
44 18 44 1
45 20 45 1
46 21 46 1
47 21 47 1
48 21 48 1
@<TRIPOS>MOLECULE
FDBD01817
27 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Cl 0.8628 2.7640 -0.4978 Cl 1 UNK -0.0667
2 O 3.3047 1.7452 0.8019 O.2 1 UNK -0.2126
3 O1 2.4608 -2.7506 0.2752 O.2 1 UNK -0.1527
4 N -1.8400 0.2197 -0.4492 N.pl3 1 UNK -0.2147
5 N1 0.9406 -1.2214 -0.5193 N.am 1 UNK -0.0826
6 N2 -2.3162 -2.1377 -0.1448 N.2 1 UNK -0.1038
7 N3 2.8928 -0.5044 0.5457 N.am 1 UNK -0.0477
8 C -2.4846 1.4697 -0.0853 C.3 1 UNK 0.0814
9 C1 -3.3399 1.0554 1.1136 C.3 1 UNK -0.0058
10 C2 -3.7005 -0.4086 0.8562 C.3 1 UNK 0.0536
11 C3 -2.5237 -0.8770 0.0307 C.2 1 UNK 0.2807
12 C4 -0.7753 0.2003 -1.4213 C.3 1 UNK 0.1657
13 C5 0.5299 0.0797 -0.7198 C.2 1 UNK 0.2520
14 C6 1.2875 1.1052 -0.2948 C.2 1 UNK 0.2249
15 C7 2.5808 0.8389 0.3978 C.2 1 UNK 0.4390
16 C8 2.1202 -1.5784 0.1111 C.2 1 UNK 0.6631
17 H 0.3567 -1.9436 -0.8459 H 1 UNK 0.4539
18 H1 -1.5492 -2.4401 -0.6828 H 1 UNK 0.3629
19 H2 3.7394 -0.7186 1.0003 H 1 UNK 0.4575
20 H3 -3.0912 1.8405 -0.8849 H 1 UNK 0.0726
21 H4 -1.7970 2.2606 0.1305 H 1 UNK 0.0726
22 H5 -4.2237 1.6559 1.1704 H 1 UNK 0.0307
23 H6 -2.8215 1.1844 2.0407 H 1 UNK 0.0307
24 H7 -4.6173 -0.4939 0.3111 H 1 UNK 0.0388
25 H8 -3.8586 -0.9789 1.7476 H 1 UNK 0.0388
26 H9 -0.7933 1.1071 -1.9890 H 1 UNK 0.0839
27 H10 -0.9064 -0.6333 -2.0792 H 1 UNK 0.0839
@<TRIPOS>BOND
1 1 14 1
2 2 15 2
3 3 16 2
4 4 8 1
5 4 11 1
6 4 12 1
7 5 13 1
8 5 16 am
9 6 11 2
10 7 15 am
11 7 16 am
12 8 9 1
13 9 10 1
14 10 11 1
15 12 13 1
16 13 14 2
17 14 15 1
18 5 17 1
19 6 18 1
20 7 19 1
21 8 20 1
22 8 21 1
23 9 22 1
24 9 23 1
25 10 24 1
26 10 25 1
27 12 26 1
28 12 27 1
@<TRIPOS>MOLECULE
FDBD01818
49 50 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -7.7204 0.8426 0.1371 O.3 1 UNK -0.3693
2 O1 -0.5406 -1.5780 -0.0626 O.3 1 UNK -0.4918
3 O2 4.9238 -0.8010 0.0867 O.3 1 UNK -0.4920
4 N -4.8889 0.5531 0.1372 N.4 1 UNK 0.2386
5 C -5.7649 -0.4592 -0.4691 C.3 1 UNK -0.0078
6 C1 -5.5263 1.8754 0.0704 C.3 1 UNK -0.0078
7 C2 -3.5844 0.5719 -0.5214 C.3 1 UNK -0.0286
8 C3 -7.1236 -0.4518 0.2256 C.3 1 UNK 0.0878
9 C4 -6.8901 1.8276 0.7534 C.3 1 UNK 0.0878
10 C5 -2.6976 -0.5407 0.0282 C.3 1 UNK 0.0217
11 C6 -1.3218 -0.5325 -0.6243 C.3 1 UNK 0.0944
12 C7 0.8160 -1.3850 -0.0253 C.ar 1 UNK 0.1207
13 C8 6.7059 0.7928 0.2862 C.3 1 UNK -0.0189
14 C9 5.4197 0.4281 -0.4416 C.3 1 UNK 0.0896
15 C10 7.2853 2.1108 -0.2196 C.3 1 UNK -0.0528
16 C11 1.4363 -0.6045 -1.0009 C.ar 1 UNK -0.0165
17 C12 1.5761 -1.9692 0.9879 C.ar 1 UNK -0.0165
18 C13 3.5768 -0.9923 0.0502 C.ar 1 UNK 0.1207
19 C14 2.8167 -0.4082 -0.9631 C.ar 1 UNK -0.0165
20 C15 2.9564 -1.7728 1.0257 C.ar 1 UNK -0.0165
21 C16 8.5459 2.4930 0.5393 C.3 1 UNK -0.0652
22 H -4.7409 0.3116 1.1171 H 1 UNK 0.2035
23 H1 -5.3173 -1.4253 -0.3632 H 1 UNK 0.0837
24 H2 -5.8980 -0.2346 -1.5068 H 1 UNK 0.0837
25 H3 -5.6519 2.1577 -0.9540 H 1 UNK 0.0837
26 H4 -4.9068 2.5915 0.5687 H 1 UNK 0.0837
27 H5 -3.1142 1.5170 -0.3463 H 1 UNK 0.0815
28 H6 -3.7226 0.4201 -1.5715 H 1 UNK 0.0815
29 H7 -7.7641 -1.1683 -0.2448 H 1 UNK 0.0613
30 H8 -6.9876 -0.7018 1.2571 H 1 UNK 0.0613
31 H9 -6.7588 1.5819 1.7865 H 1 UNK 0.0613
32 H10 -7.3590 2.7849 0.6603 H 1 UNK 0.0613
33 H11 -3.1662 -1.4839 -0.1606 H 1 UNK 0.0350
34 H12 -2.5715 -0.3811 1.0787 H 1 UNK 0.0350
35 H13 -1.4231 -0.6862 -1.6784 H 1 UNK 0.0698
36 H14 -0.8444 0.4096 -0.4526 H 1 UNK 0.0698
37 H15 7.4247 0.0156 0.1309 H 1 UNK 0.0298
38 H16 6.4809 0.9042 1.3263 H 1 UNK 0.0298
39 H17 4.6935 1.2005 -0.2969 H 1 UNK 0.0696
40 H18 5.6127 0.3216 -1.4887 H 1 UNK 0.0696
41 H19 6.5555 2.8829 -0.0926 H 1 UNK 0.0264
42 H20 7.5383 1.9919 -1.2524 H 1 UNK 0.0264
43 H21 0.8739 -0.1723 -1.7506 H 1 UNK 0.0655
44 H22 1.1171 -2.5468 1.7096 H 1 UNK 0.0655
45 H23 3.2757 0.1692 -1.6849 H 1 UNK 0.0655
46 H24 3.5187 -2.2049 1.7754 H 1 UNK 0.0655
47 H25 8.3140 2.6169 1.5765 H 1 UNK 0.0230
48 H26 8.9332 3.4106 0.1483 H 1 UNK 0.0230
49 H27 9.2777 1.7205 0.4273 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 8 1
2 1 9 1
3 2 11 1
4 2 12 1
5 3 14 1
6 3 18 1
7 4 5 1
8 4 6 1
9 4 7 1
10 5 8 1
11 6 9 1
12 7 10 1
13 10 11 1
14 12 16 ar
15 12 17 ar
16 13 14 1
17 13 15 1
18 15 21 1
19 16 19 ar
20 17 20 ar
21 18 19 ar
22 18 20 ar
23 4 22 1
24 5 23 1
25 5 24 1
26 6 25 1
27 6 26 1
28 7 27 1
29 7 28 1
30 8 29 1
31 8 30 1
32 9 31 1
33 9 32 1
34 10 33 1
35 10 34 1
36 11 35 1
37 11 36 1
38 13 37 1
39 13 38 1
40 14 39 1
41 14 40 1
42 15 41 1
43 15 42 1
44 16 43 1
45 17 44 1
46 19 45 1
47 20 46 1
48 21 47 1
49 21 48 1
50 21 49 1
@<TRIPOS>MOLECULE
FDBD01819
31 31 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I 0.0315 3.1193 -0.8941 I 1 UNK -0.0399
2 I1 2.8676 -2.2040 0.0526 I 1 UNK -0.0412
3 I2 -3.2336 -1.9854 -0.1475 I 1 UNK -0.0412
4 O 4.1481 1.9961 0.6484 O.2 1 UNK -0.2756
5 O1 -0.2803 -3.4785 1.4523 O.co2 1 UNK -0.5446
6 O2 -0.2299 -4.0368 -0.7505 O.co2 1 UNK -0.5446
7 O3 -3.0004 1.7701 1.5669 O.2 1 UNK -0.2758
8 N 2.3646 0.9349 -0.4734 N.am 1 UNK -0.2728
9 N1 -2.4742 1.1083 -0.6322 N.am 1 UNK -0.2840
10 C 1.1232 0.2866 -0.4007 C.ar 1 UNK 0.0647
11 C1 -1.2899 0.3730 -0.4797 C.ar 1 UNK 0.0624
12 C2 -0.0550 1.0176 -0.5519 C.ar 1 UNK 0.0580
13 C3 1.0666 -1.0892 -0.1773 C.ar 1 UNK 0.0457
14 C4 -0.1682 -1.7338 -0.1051 C.ar 1 UNK 0.0272
15 C5 -1.3465 -1.0027 -0.2563 C.ar 1 UNK 0.0455
16 C6 3.0692 0.9629 -1.7889 C.3 1 UNK 0.0083
17 C7 3.0235 1.4898 0.6729 C.2 1 UNK 0.2165
18 C8 -0.2277 -3.1774 0.1294 C.2 1 UNK 0.0738
19 C9 2.2788 1.4869 1.9882 C.3 1 UNK 0.0127
20 C10 -3.2284 1.7361 0.3619 C.2 1 UNK 0.2141
21 C11 -4.4391 2.4263 -0.2146 C.3 1 UNK 0.0125
22 H -2.8156 1.1923 -1.5518 H 1 UNK 0.1549
23 H1 2.4482 0.5141 -2.5358 H 1 UNK 0.0433
24 H2 3.9870 0.4180 -1.7136 H 1 UNK 0.0433
25 H3 3.2776 1.9767 -2.0604 H 1 UNK 0.0433
26 H4 2.8914 1.9291 2.7459 H 1 UNK 0.0323
27 H5 2.0435 0.4798 2.2626 H 1 UNK 0.0323
28 H6 1.3744 2.0497 1.8872 H 1 UNK 0.0323
29 H7 -4.9914 2.8948 0.5731 H 1 UNK 0.0323
30 H8 -5.0597 1.7065 -0.7061 H 1 UNK 0.0323
31 H9 -4.1252 3.1673 -0.9197 H 1 UNK 0.0323
@<TRIPOS>BOND
1 1 12 1
2 2 13 1
3 3 15 1
4 4 17 2
5 5 18 ar
6 6 18 ar
7 7 20 2
8 8 10 1
9 8 16 1
10 8 17 am
11 9 11 1
12 9 20 am
13 10 12 ar
14 10 13 ar
15 11 12 ar
16 11 15 ar
17 13 14 ar
18 14 15 ar
19 14 18 1
20 17 19 1
21 20 21 1
22 9 22 1
23 16 23 1
24 16 24 1
25 16 25 1
26 19 26 1
27 19 27 1
28 19 28 1
29 21 29 1
30 21 30 1
31 21 31 1
@<TRIPOS>MOLECULE
FDBD01820
21 21 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 I 0.1116 2.7371 -0.5395 I 1 UNK -0.0412
2 I1 2.2131 -3.0096 -0.3102 I 1 UNK -0.0418
3 I2 -3.6136 -2.0293 0.4220 I 1 UNK -0.0431
4 O -2.8605 1.5144 1.2656 O.co2 1 UNK -0.5446
5 O1 2.9931 0.6360 1.5682 O.2 1 UNK -0.2758
6 O2 -3.3256 1.4331 -0.9578 O.co2 1 UNK -0.5446
7 N 2.1619 0.2430 -0.6010 N.am 1 UNK -0.2840
8 C 0.8642 -0.2366 -0.3739 C.ar 1 UNK 0.0606
9 C1 -0.2123 0.6477 -0.3031 C.ar 1 UNK 0.0454
10 C2 -1.5002 0.1618 -0.0769 C.ar 1 UNK 0.0254
11 C3 0.6526 -1.6066 -0.2185 C.ar 1 UNK 0.0366
12 C4 -1.7117 -1.2081 0.0785 C.ar 1 UNK 0.0243
13 C5 -0.6353 -2.0923 0.0077 C.ar 1 UNK -0.0330
14 C6 3.1097 0.6362 0.3469 C.2 1 UNK 0.2141
15 C7 -2.6368 1.0804 -0.0015 C.2 1 UNK 0.0737
16 C8 4.3900 1.0928 -0.3064 C.3 1 UNK 0.0125
17 H 2.4389 0.3109 -1.5433 H 1 UNK 0.1549
18 H1 -0.7917 -3.1059 0.1227 H 1 UNK 0.0639
19 H2 5.0905 1.3855 0.4476 H 1 UNK 0.0323
20 H3 4.1864 1.9256 -0.9467 H 1 UNK 0.0323
21 H4 4.8014 0.2913 -0.8837 H 1 UNK 0.0323
@<TRIPOS>BOND
1 1 9 1
2 2 11 1
3 3 12 1
4 4 15 ar
5 5 14 2
6 6 15 ar
7 7 8 1
8 7 14 am
9 8 9 ar
10 8 11 ar
11 9 10 ar
12 10 12 ar
13 10 15 1
14 11 13 ar
15 12 13 ar
16 14 16 1
17 7 17 1
18 13 18 1
19 16 19 1
20 16 20 1
21 16 21 1
@<TRIPOS>MOLECULE
FDBD01821
9 9 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.2927 1.0153 0.0003 O.3 1 UNK -0.4640
2 O1 1.7707 -0.0418 -0.0001 O.2 1 UNK -0.2507
3 C -0.5736 -1.0840 0.0002 C.3 1 UNK 0.0791
4 C1 -1.4649 0.1543 -0.0003 C.3 1 UNK 0.1025
5 C2 0.5606 -0.0438 -0.0001 C.2 1 UNK 0.3104
6 H -0.6367 -1.6988 -0.8732 H 1 UNK 0.0411
7 H1 -0.6553 -1.8791 0.7116 H 1 UNK 0.0411
8 H2 -2.0746 0.2507 -0.8743 H 1 UNK 0.0703
9 H3 -2.2187 0.2734 0.7497 H 1 UNK 0.0703
@<TRIPOS>BOND
1 1 4 1
2 1 5 1
3 2 5 2
4 3 4 1
5 3 5 1
6 3 6 1
7 3 7 1
8 4 8 1
9 4 9 1
@<TRIPOS>MOLECULE
FDBD01822
54 55 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 4.2715 1.9262 0.3780 O.3 1 UNK -0.4526
2 O1 4.2391 0.3615 2.2106 O.3 1 UNK -0.4526
3 O2 -0.4923 -2.0478 0.7254 O.3 1 UNK -0.3729
4 O3 -3.2344 -1.5852 0.6982 O.3 1 UNK -0.3752
5 O4 -3.9897 1.1050 0.5558 O.3 1 UNK -0.3775
6 C 1.6842 -0.3234 -0.9287 C.ar 1 UNK -0.0383
7 C1 1.6654 -1.2363 0.1404 C.ar 1 UNK -0.0151
8 C2 0.7829 -0.5114 -2.1060 C.3 1 UNK -0.0275
9 C3 2.5477 0.7744 -0.9112 C.ar 1 UNK -0.0126
10 C4 1.4352 -1.3612 -3.2038 C.3 1 UNK -0.0519
11 C5 3.3712 0.9240 0.1860 C.ar 1 UNK 0.1665
12 C6 0.7421 -2.4113 0.1217 C.3 1 UNK 0.0731
13 C7 2.5100 -1.0619 1.2395 C.ar 1 UNK -0.0105
14 C8 3.3529 0.0304 1.2324 C.ar 1 UNK 0.1666
15 C9 0.5004 -1.5762 -4.3835 C.3 1 UNK -0.0650
16 C10 4.8184 1.5631 1.6622 C.3 1 UNK 0.2332
17 C11 -1.4090 -3.1338 0.7330 C.3 1 UNK 0.0714
18 C12 -3.3352 3.3162 -0.0886 C.3 1 UNK -0.0297
19 C13 -2.6932 -2.6926 1.4084 C.3 1 UNK 0.0711
20 C14 -4.4106 2.2432 -0.1831 C.3 1 UNK 0.0478
21 C15 -2.0078 2.8364 -0.6689 C.3 1 UNK -0.0538
22 C16 -4.9572 0.0636 0.5050 C.3 1 UNK 0.0710
23 C17 -4.4429 -1.1284 1.2890 C.3 1 UNK 0.0711
24 C18 -0.9486 3.9254 -0.6118 C.3 1 UNK -0.0652
25 H 0.5405 0.4487 -2.5115 H 1 UNK 0.0313
26 H1 -0.0940 -1.0244 -1.7703 H 1 UNK 0.0313
27 H2 2.5691 1.4498 -1.6912 H 1 UNK 0.0658
28 H3 1.6992 -2.3134 -2.7934 H 1 UNK 0.0266
29 H4 2.3008 -0.8404 -3.5566 H 1 UNK 0.0266
30 H5 0.5698 -2.7145 -0.8899 H 1 UNK 0.0610
31 H6 1.1819 -3.2217 0.6646 H 1 UNK 0.0610
32 H7 2.5037 -1.7266 2.0289 H 1 UNK 0.0659
33 H8 -0.3748 -2.0966 -4.0548 H 1 UNK 0.0230
34 H9 0.9990 -2.1548 -5.1328 H 1 UNK 0.0230
35 H10 0.2192 -0.6285 -4.7931 H 1 UNK 0.0230
36 H11 4.6426 2.3673 2.3457 H 1 UNK 0.1166
37 H12 5.8621 1.3751 1.5201 H 1 UNK 0.1166
38 H13 -0.9857 -3.9566 1.2703 H 1 UNK 0.0583
39 H14 -1.6157 -3.4388 -0.2715 H 1 UNK 0.0583
40 H15 -3.1914 3.5735 0.9400 H 1 UNK 0.0287
41 H16 -3.6596 4.1647 -0.6540 H 1 UNK 0.0287
42 H17 -3.3960 -3.4994 1.4042 H 1 UNK 0.0583
43 H18 -2.4901 -2.4085 2.4198 H 1 UNK 0.0583
44 H19 -5.3274 2.6165 0.2231 H 1 UNK 0.0560
45 H20 -4.5660 1.9742 -1.2070 H 1 UNK 0.0560
46 H21 -2.1575 2.5501 -1.6890 H 1 UNK 0.0263
47 H22 -1.6673 2.0060 -0.0863 H 1 UNK 0.0263
48 H23 -5.1239 -0.2216 -0.5127 H 1 UNK 0.0583
49 H24 -5.8779 0.4051 0.9299 H 1 UNK 0.0583
50 H25 -4.2594 -0.8388 2.3026 H 1 UNK 0.0583
51 H26 -5.1712 -1.9122 1.2736 H 1 UNK 0.0583
52 H27 -1.2704 4.7666 -1.1894 H 1 UNK 0.0230
53 H28 -0.0292 3.5500 -1.0101 H 1 UNK 0.0230
54 H29 -0.8006 4.2261 0.4044 H 1 UNK 0.0230
@<TRIPOS>BOND
1 1 11 1
2 1 16 1
3 2 14 1
4 2 16 1
5 3 12 1
6 3 17 1
7 4 19 1
8 4 23 1
9 5 20 1
10 5 22 1
11 6 7 ar
12 6 8 1
13 6 9 ar
14 7 12 1
15 7 13 ar
16 8 10 1
17 9 11 ar
18 10 15 1
19 11 14 ar
20 13 14 ar
21 17 19 1
22 18 20 1
23 18 21 1
24 21 24 1
25 22 23 1
26 8 25 1
27 8 26 1
28 9 27 1
29 10 28 1
30 10 29 1
31 12 30 1
32 12 31 1
33 13 32 1
34 15 33 1
35 15 34 1
36 15 35 1
37 16 36 1
38 16 37 1
39 17 38 1
40 17 39 1
41 18 40 1
42 18 41 1
43 19 42 1
44 19 43 1
45 20 44 1
46 20 45 1
47 21 46 1
48 21 47 1
49 22 48 1
50 22 49 1
51 23 50 1
52 23 51 1
53 24 52 1
54 24 53 1
55 24 54 1
@<TRIPOS>MOLECULE
FDBD01823
52 53 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 3.7459 -0.2139 0.0802 O.3 1 UNK -0.3792
2 O1 -2.3519 -1.6007 0.4471 O.3 1 UNK -0.4892
3 O2 -5.1204 -1.1183 0.4860 O.3 1 UNK -0.3831
4 N -3.0184 1.6868 -0.7055 N.4 1 UNK 0.2307
5 C 4.1988 2.1000 0.3879 C.3 1 UNK -0.0175
6 C1 3.7538 3.3788 -0.2516 C.3 1 UNK -0.0478
7 C2 2.7985 2.5884 0.5937 C.3 1 UNK -0.0478
8 C3 4.4284 0.9040 -0.4707 C.3 1 UNK 0.0505
9 C4 3.9368 -1.3818 -0.7080 C.3 1 UNK 0.0516
10 C5 3.1840 -2.5561 -0.0752 C.3 1 UNK -0.0041
11 C6 1.7209 -2.3033 0.0627 C.ar 1 UNK -0.0450
12 C7 -4.2603 -0.4403 -0.4342 C.3 1 UNK 0.1285
13 C8 -3.8500 0.8952 0.1909 C.3 1 UNK -0.0035
14 C9 -2.6893 2.9746 -0.1095 C.3 1 UNK -0.0283
15 C10 -3.0739 -1.3471 -0.7540 C.3 1 UNK 0.1204
16 C11 0.8519 -2.6573 -0.9694 C.ar 1 UNK -0.0550
17 C12 1.2213 -1.7136 1.2238 C.ar 1 UNK -0.0550
18 C13 -1.0085 -1.8334 0.3199 C.ar 1 UNK 0.1206
19 C14 -1.9936 2.7515 1.2295 C.3 1 UNK -0.0219
20 C15 -1.8093 3.7861 -1.0561 C.3 1 UNK -0.0219
21 C16 -0.5169 -2.4216 -0.8404 C.ar 1 UNK -0.0197
22 C17 -0.1476 -1.4780 1.3528 C.ar 1 UNK -0.0197
23 H -5.8788 -0.5517 0.6972 H 1 UNK 0.2102
24 H1 -3.5226 1.8421 -1.5784 H 1 UNK 0.2017
25 H2 -2.1518 1.1779 -0.8797 H 1 UNK 0.2017
26 H3 5.0037 1.8182 1.0342 H 1 UNK 0.0323
27 H4 3.6162 3.4276 -1.3116 H 1 UNK 0.0269
28 H5 4.1077 4.3886 -0.2514 H 1 UNK 0.0269
29 H6 2.4966 2.9604 1.5505 H 1 UNK 0.0269
30 H7 1.8230 2.1738 0.4474 H 1 UNK 0.0269
31 H8 4.0594 1.0967 -1.4564 H 1 UNK 0.0562
32 H9 5.4766 0.6943 -0.5164 H 1 UNK 0.0562
33 H10 4.9806 -1.6123 -0.7564 H 1 UNK 0.0563
34 H11 3.5623 -1.2098 -1.6955 H 1 UNK 0.0563
35 H12 3.5917 -2.7384 0.8971 H 1 UNK 0.0335
36 H13 3.3036 -3.3995 -0.7228 H 1 UNK 0.0335
37 H14 -4.7488 -0.2254 -1.3616 H 1 UNK 0.0681
38 H15 -4.7330 1.4525 0.4247 H 1 UNK 0.0841
39 H16 -3.2790 0.6856 1.0712 H 1 UNK 0.0841
40 H17 -3.5881 3.5300 0.0594 H 1 UNK 0.0845
41 H18 -3.4273 -2.2706 -1.1627 H 1 UNK 0.0725
42 H19 -2.4350 -0.8709 -1.4681 H 1 UNK 0.0725
43 H20 1.2217 -3.0936 -1.8284 H 1 UNK 0.0621
44 H21 1.8643 -1.4516 1.9873 H 1 UNK 0.0621
45 H22 -1.0920 2.1964 1.0749 H 1 UNK 0.0284
46 H23 -2.6420 2.2043 1.8815 H 1 UNK 0.0284
47 H24 -1.7588 3.6973 1.6714 H 1 UNK 0.0284
48 H25 -0.9006 3.2531 -1.2433 H 1 UNK 0.0284
49 H26 -1.5826 4.7318 -0.6097 H 1 UNK 0.0284
50 H27 -2.3277 3.9424 -1.9790 H 1 UNK 0.0284
51 H28 -1.1619 -2.6826 -1.6026 H 1 UNK 0.0654
52 H29 -0.5198 -1.0419 2.2109 H 1 UNK 0.0654
@<TRIPOS>BOND
1 1 8 1
2 1 9 1
3 2 15 1
4 2 18 1
5 3 12 1
6 4 13 1
7 4 14 1
8 5 6 1
9 5 7 1
10 5 8 1
11 6 7 1
12 9 10 1
13 10 11 1
14 11 16 ar
15 11 17 ar
16 12 13 1
17 12 15 1
18 14 19 1
19 14 20 1
20 16 21 ar
21 17 22 ar
22 18 21 ar
23 18 22 ar
24 3 23 1
25 4 24 1
26 4 25 1
27 5 26 1
28 6 27 1
29 6 28 1
30 7 29 1
31 7 30 1
32 8 31 1
33 8 32 1
34 9 33 1
35 9 34 1
36 10 35 1
37 10 36 1
38 12 37 1
39 13 38 1
40 13 39 1
41 14 40 1
42 15 41 1
43 15 42 1
44 16 43 1
45 17 44 1
46 19 45 1
47 19 46 1
48 19 47 1
49 20 48 1
50 20 49 1
51 20 50 1
52 21 51 1
53 22 52 1
@<TRIPOS>MOLECULE
FDBD01826
50 52 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 1.3315 -2.4297 2.2566 C.3 1 UNK -0.0397
2 C1 4.2525 3.2026 -2.4058 C.3 1 UNK -0.0077
3 C2 4.4074 4.4550 -1.5674 C.3 1 UNK -0.0077
4 C3 8.1686 -4.0769 -1.0629 C.ar 1 UNK -0.0577
5 C4 8.9149 -3.6372 -2.1509 C.ar 1 UNK -0.0362
6 C5 7.2967 -3.1947 -0.4304 C.ar 1 UNK -0.0356
7 C6 3.8218 -2.0704 2.3050 C.ar 1 UNK -0.0583
8 C7 2.6095 -1.4985 0.2973 C.ar 1 UNK -0.0583
9 C8 5.0174 -1.6886 1.6930 C.ar 1 UNK -0.0537
10 C9 3.8078 -1.1402 -0.3254 C.ar 1 UNK -0.0537
11 C10 9.5061 -1.8362 -3.7409 C.2 1 UNK -0.0346
12 C11 9.5102 -0.5538 -4.1449 C.2 1 UNK -0.0374
13 C12 6.6494 0.4287 -0.3850 C.2 1 UNK -0.0297
14 C13 5.6245 2.5692 -2.3229 C.3 1 UNK -0.0314
15 C14 5.2752 4.0244 -0.3971 C.3 1 UNK -0.0314
16 C15 5.8623 1.6207 0.0367 C.3 1 UNK -0.0121
17 C16 2.6074 -1.9646 1.6175 C.ar 1 UNK -0.0504
18 C17 5.0196 -1.2303 0.3704 C.ar 1 UNK -0.0160
19 C18 8.7735 -2.3210 -2.5685 C.ar 1 UNK 0.0646
20 C19 6.2940 -0.8754 -0.2911 C.2 1 UNK 0.0085
21 C20 7.2171 -1.8845 -0.8908 C.ar 1 UNK 0.0721
22 C21 10.2509 -0.0855 -5.3897 C.2 1 UNK 0.0646
23 N 7.9452 -1.4477 -1.9431 N.ar 1 UNK -0.2473
24 N1 6.0382 2.8078 -0.8817 N.4 1 UNK 0.2381
25 O 10.1841 1.1658 -5.5647 O.co2 1 UNK -0.5452
26 O1 10.8099 -0.9795 -6.0798 O.co2 1 UNK -0.5452
27 H 1.5296 -2.7462 3.2593 H 1 UNK 0.0278
28 H1 0.9300 -3.2485 1.6969 H 1 UNK 0.0278
29 H2 0.6253 -1.6260 2.2692 H 1 UNK 0.0278
30 H3 4.0007 3.4449 -3.4171 H 1 UNK 0.0319
31 H4 3.4686 2.5594 -2.0642 H 1 UNK 0.0319
32 H5 3.4546 4.8009 -1.2246 H 1 UNK 0.0319
33 H6 4.8403 5.2631 -2.1192 H 1 UNK 0.0319
34 H7 8.2602 -5.0485 -0.7273 H 1 UNK 0.0619
35 H8 9.5613 -4.2771 -2.6384 H 1 UNK 0.0639
36 H9 6.7196 -3.5074 0.3660 H 1 UNK 0.0639
37 H10 3.8338 -2.4331 3.2711 H 1 UNK 0.0620
38 H11 1.7197 -1.4190 -0.2195 H 1 UNK 0.0620
39 H12 5.9039 -1.7446 2.2184 H 1 UNK 0.0624
40 H13 3.7998 -0.8077 -1.3023 H 1 UNK 0.0624
41 H14 10.0514 -2.5196 -4.2892 H 1 UNK 0.0639
42 H15 8.9896 0.1419 -3.5880 H 1 UNK 0.0636
43 H16 7.5759 0.6187 -0.7979 H 1 UNK 0.0632
44 H17 6.3055 3.0417 -2.9996 H 1 UNK 0.0814
45 H18 5.6221 1.5330 -2.5898 H 1 UNK 0.0814
46 H19 4.6668 3.7723 0.4462 H 1 UNK 0.0814
47 H20 5.9347 4.8067 -0.0842 H 1 UNK 0.0814
48 H21 6.1742 1.9031 1.0205 H 1 UNK 0.0861
49 H22 4.8287 1.3457 0.0052 H 1 UNK 0.0861
50 H23 7.0456 2.9659 -0.8571 H 1 UNK 0.2037
@<TRIPOS>BOND
1 9 7 ar
2 17 7 ar
3 18 9 ar
4 18 10 ar
5 10 8 ar
6 17 8 ar
7 19 5 ar
8 5 4 ar
9 23 19 ar
10 23 21 ar
11 21 6 ar
12 6 4 ar
13 3 2 1
14 14 2 1
15 15 3 1
16 24 15 1
17 24 14 1
18 1 17 1
19 20 18 1
20 20 21 1
21 19 11 1
22 12 11 2
23 22 12 1
24 26 22 ar
25 25 22 ar
26 20 13 2
27 16 13 1
28 16 24 1
29 1 27 1
30 1 28 1
31 1 29 1
32 2 30 1
33 2 31 1
34 3 32 1
35 3 33 1
36 4 34 1
37 5 35 1
38 6 36 1
39 7 37 1
40 8 38 1
41 9 39 1
42 10 40 1
43 11 41 1
44 12 42 1
45 13 43 1
46 14 44 1
47 14 45 1
48 15 46 1
49 15 47 1
50 16 48 1
51 16 49 1
52 24 50 1
@<TRIPOS>MOLECULE
FDBD01827
45 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O -0.4151 2.5485 0.4235 O.2 1 UNK -0.2916
2 O1 2.0774 2.4614 -0.7022 O.2 1 UNK -0.2916
3 O2 6.5843 -1.8225 0.2632 O.3 1 UNK -0.4951
4 C -5.8166 -0.9746 0.0981 C.3 1 UNK -0.0127
5 C1 -4.4148 -0.3429 0.0776 C.ar 1 UNK -0.0419
6 C2 -6.9219 -0.0266 0.6160 C.3 1 UNK -0.0560
7 C3 -5.8136 -2.2159 1.0162 C.3 1 UNK -0.0560
8 C4 -6.2152 -1.4013 -1.3314 C.3 1 UNK -0.0560
9 C5 -3.3635 -1.1047 -0.3676 C.ar 1 UNK -0.0574
10 C6 -4.2784 0.9543 0.5046 C.ar 1 UNK -0.0574
11 C7 -1.9137 0.7843 0.0393 C.ar 1 UNK 0.0179
12 C8 -2.0920 -0.5316 -0.3870 C.ar 1 UNK -0.0510
13 C9 -3.0068 1.5274 0.4851 C.ar 1 UNK -0.0510
14 C10 -0.5879 1.3819 0.0195 C.2 1 UNK 0.1706
15 C11 0.6128 0.5577 -0.4725 C.3 1 UNK 0.0735
16 C12 1.9622 1.2558 -0.4969 C.2 1 UNK 0.1706
17 C13 3.1919 0.4369 -0.2953 C.ar 1 UNK 0.0181
18 C14 3.1855 -0.8773 -0.7055 C.ar 1 UNK -0.0478
19 C15 4.2883 1.0256 0.2941 C.ar 1 UNK -0.0478
20 C16 4.3357 -1.6433 -0.5164 C.ar 1 UNK -0.0193
21 C17 5.4387 0.2598 0.4831 C.ar 1 UNK -0.0193
22 C18 5.4625 -1.0747 0.0778 C.ar 1 UNK 0.1201
23 C19 7.7001 -1.1785 0.8767 C.3 1 UNK 0.0788
24 H -6.6816 0.2928 1.6085 H 1 UNK 0.0238
25 H1 -7.8592 -0.5426 0.6245 H 1 UNK 0.0238
26 H2 -6.9901 0.8263 -0.0265 H 1 UNK 0.0238
27 H3 -5.5378 -1.9251 2.0083 H 1 UNK 0.0238
28 H4 -5.1099 -2.9318 0.6458 H 1 UNK 0.0238
29 H5 -6.7910 -2.6511 1.0308 H 1 UNK 0.0238
30 H6 -6.2187 -0.5440 -1.9716 H 1 UNK 0.0238
31 H7 -7.1921 -1.8375 -1.3141 H 1 UNK 0.0238
32 H8 -5.5110 -2.1181 -1.6991 H 1 UNK 0.0238
33 H9 -3.5101 -2.0772 -0.6802 H 1 UNK 0.0621
34 H10 -5.0961 1.4922 0.8319 H 1 UNK 0.0621
35 H11 -1.2832 -1.0813 -0.7168 H 1 UNK 0.0625
36 H12 -2.8747 2.5011 0.8005 H 1 UNK 0.0625
37 H13 0.3972 0.2361 -1.4700 H 1 UNK 0.0426
38 H14 0.7202 -0.2321 0.2414 H 1 UNK 0.0426
39 H15 2.3463 -1.2875 -1.1442 H 1 UNK 0.0626
40 H16 4.2594 2.0138 0.5901 H 1 UNK 0.0626
41 H17 4.3531 -2.6307 -0.8161 H 1 UNK 0.0654
42 H18 6.2722 0.6805 0.9228 H 1 UNK 0.0654
43 H19 8.5097 -1.8728 0.9627 H 1 UNK 0.0660
44 H20 7.4215 -0.8331 1.8503 H 1 UNK 0.0660
45 H21 8.0058 -0.3467 0.2771 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 14 2
2 2 16 2
3 3 22 1
4 3 23 1
5 4 5 1
6 4 6 1
7 4 7 1
8 4 8 1
9 5 9 ar
10 5 10 ar
11 9 12 ar
12 10 13 ar
13 11 12 ar
14 11 13 ar
15 11 14 1
16 14 15 1
17 15 16 1
18 16 17 1
19 17 18 ar
20 17 19 ar
21 18 20 ar
22 19 21 ar
23 20 22 ar
24 21 22 ar
25 6 24 1
26 6 25 1
27 6 26 1
28 7 27 1
29 7 28 1
30 7 29 1
31 8 30 1
32 8 31 1
33 8 32 1
34 9 33 1
35 10 34 1
36 12 35 1
37 13 36 1
38 15 37 1
39 15 38 1
40 18 39 1
41 19 40 1
42 20 41 1
43 21 42 1
44 23 43 1
45 23 44 1
46 23 45 1
@<TRIPOS>MOLECULE
FDBD01828
14 14 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 O 0.9387 -0.1144 0.1790 O.3 1 UNK -0.5068
2 O1 6.3968 0.0809 -0.4176 O.3 1 UNK -0.5068
3 C 2.2923 -0.0425 0.0323 C.ar 1 UNK 0.1171
4 C1 5.0434 0.0090 -0.2684 C.ar 1 UNK 0.1171
5 C2 2.9497 1.1826 -0.0400 C.ar 1 UNK -0.0167
6 C3 4.3368 1.2057 -0.1915 C.ar 1 UNK -0.0167
7 C4 2.9992 -1.2392 -0.0436 C.ar 1 UNK -0.0167
8 C5 4.3863 -1.2160 -0.1953 C.ar 1 UNK -0.0167
9 H 0.4310 0.6712 0.2336 H 1 UNK 0.2921
10 H1 6.9044 -0.7047 -0.4729 H 1 UNK 0.2921
11 H2 2.4168 2.0645 0.0178 H 1 UNK 0.0655
12 H3 4.8368 2.1068 -0.2463 H 1 UNK 0.0655
13 H4 2.4994 -2.1403 0.0121 H 1 UNK 0.0655
14 H5 4.9193 -2.0978 -0.2527 H 1 UNK 0.0655
@<TRIPOS>BOND
1 3 5 ar
2 5 6 ar
3 3 7 ar
4 7 8 ar
5 4 8 ar
6 4 6 ar
7 1 3 1
8 2 4 1
9 1 9 1
10 2 10 1
11 5 11 1
12 6 12 1
13 7 13 1
14 8 14 1
@<TRIPOS>MOLECULE
FDBD01829
42 42 0 0 0
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 C -9.9576 5.2787 0.0182 C.ar 1 UNK 0.0000
2 C1 -9.8728 3.8864 -0.0207 C.ar 1 UNK 0.0000
3 C2 -8.6211 3.2664 -0.0516 C.ar 1 UNK 0.0000
4 C3 -7.4308 4.0087 -0.0274 C.ar 1 UNK 0.0000
5 C4 -7.5342 5.4045 0.0881 C.ar 1 UNK 0.0000
6 C5 -8.7848 6.0305 0.0736 C.ar 1 UNK 0.0000
7 C6 -6.1004 3.2781 -0.1248 C.2 1 UNK 0.0000
8 N -5.0261 3.9847 -0.1166 N.2 1 UNK 0.0000
9 C7 -3.7803 3.2363 -0.2010 C.3 1 UNK 0.0000
10 C8 -2.6042 4.1858 -0.1294 C.2 1 UNK 0.0000
11 N1 -1.4826 3.7069 0.2540 N.2 1 UNK 0.0000
12 C9 -0.4291 4.7018 0.3291 C.3 1 UNK 0.0000
13 C10 0.9429 4.0207 0.1035 C.3 1 UNK 0.0000
14 C11 2.1316 4.8325 0.6977 C.3 1 UNK 0.0000
15 C12 2.1499 6.3142 0.2309 C.3 1 UNK 0.0000
16 C13 3.4793 4.1555 0.3219 C.3 1 UNK 0.0000
17 Cl -6.1294 6.4330 0.2658 Cl 1 UNK 0.0000
18 Cl1 -11.3371 2.9246 -0.0305 Cl 1 UNK 0.0000
19 O -6.2070 1.9385 -0.2155 O.2 1 UNK 0.0000
20 O1 -2.8183 5.4612 -0.4735 O.2 1 UNK 0.0000
21 B -0.5541 6.0201 -0.9602 B 1 UNK 0.0000
22 O2 -1.0476 7.6778 -0.9885 O.3 1 UNK 0.0000
23 O3 -0.2693 6.2465 -2.6478 O.3 1 UNK 0.0000
24 H -10.8775 5.7463 0.0061 H 1 UNK 0.0000
25 H1 -8.5708 2.2365 -0.0933 H 1 UNK 0.0000
26 H2 -8.8401 7.0606 0.1043 H 1 UNK 0.0000
27 H3 -3.7493 2.7021 -1.1276 H 1 UNK 0.0000
28 H4 -3.7271 2.5469 0.6155 H 1 UNK 0.0000
29 H5 -0.5290 5.1475 1.2967 H 1 UNK 0.0000
30 H6 1.0989 3.9091 -0.9492 H 1 UNK 0.0000
31 H7 0.9176 3.0766 0.6065 H 1 UNK 0.0000
32 H8 1.9988 4.8361 1.7594 H 1 UNK 0.0000
33 H9 2.2815 6.3522 -0.8303 H 1 UNK 0.0000
34 H10 2.9570 6.8288 0.7091 H 1 UNK 0.0000
35 H11 1.2238 6.7820 0.4924 H 1 UNK 0.0000
36 H12 3.5964 4.1601 -0.7417 H 1 UNK 0.0000
37 H13 3.4825 3.1460 0.6767 H 1 UNK 0.0000
38 H14 4.2868 4.6943 0.7720 H 1 UNK 0.0000
39 H15 -7.0524 1.5344 -0.2112 H 1 UNK 0.0000
40 H16 -3.6719 5.7363 -0.7448 H 1 UNK 0.0000
41 H17 -1.3162 7.9505 -0.0972 H 1 UNK 0.0000
42 H18 0.0605 5.4200 -3.0338 H 1 UNK 0.0000
@<TRIPOS>BOND
1 2 1 ar
2 2 3 ar
3 3 4 ar
4 4 5 ar
5 5 6 ar
6 1 6 ar
7 4 7 1
8 7 8 2
9 8 9 1
10 9 10 1
11 10 11 2
12 11 12 1
13 12 13 1
14 13 14 1
15 14 15 1
16 14 16 1
17 5 17 1
18 2 18 1
19 7 19 1
20 10 20 1
21 12 21 1
22 21 22 1
23 21 23 1
24 1 24 1
25 3 25 1
26 6 26 1
27 9 27 1
28 9 28 1
29 12 29 1
30 13 30 1
31 13 31 1
32 14 32 1
33 15 33 1
34 15 34 1
35 15 35 1
36 16 36 1
37 16 37 1
38 16 38 1
39 19 39 1
40 20 40 1
41 22 41 1
42 23 42 1
@<TRIPOS>MOLECULE
FDBD01830
15 15 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 1.1409 -0.2114 -0.2828 C.2 1 UNK 0.0620
2 N 0.3701 -2.3775 0.7813 N.am 1 UNK -0.3073
3 C1 0.2209 -0.9251 0.7584 C.3 1 UNK 0.0630
4 C2 -1.2749 -0.7731 0.5309 C.3 1 UNK -0.0210
5 C3 -1.6160 -1.9459 -0.3856 C.3 1 UNK 0.0260
6 C4 -0.5716 -2.9760 -0.0305 C.2 1 UNK 0.2136
7 O -0.5519 -4.1357 -0.4085 O.2 1 UNK -0.2758
8 O1 0.6073 0.7067 -0.9650 O.co2 1 UNK -0.5479
9 O2 2.3317 -0.6473 -0.3056 O.co2 1 UNK -0.5479
10 H 1.0489 -2.8627 1.3038 H 1 UNK 0.1493
11 H1 0.5476 -0.4362 1.6524 H 1 UNK 0.0560
12 H2 -1.4969 0.1601 0.0569 H 1 UNK 0.0291
13 H3 -1.8378 -0.7773 1.4409 H 1 UNK 0.0291
14 H4 -1.5415 -1.6629 -1.4148 H 1 UNK 0.0359
15 H5 -2.6169 -2.3016 -0.2572 H 1 UNK 0.0359
@<TRIPOS>BOND
1 2 3 1
2 2 6 am
3 3 4 1
4 4 5 1
5 5 6 1
6 1 9 ar
7 1 8 ar
8 1 3 1
9 6 7 2
10 2 10 1
11 3 11 1
12 4 12 1
13 4 13 1
14 5 14 1
15 5 15 1
@<TRIPOS>MOLECULE
FDBD01831
67 69 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -6.1214 0.9316 0.8560 S.O2 1 UNK 0.0424
2 O -2.5748 -2.6988 -0.2771 O.3 1 UNK -0.3705
3 O1 -3.3682 -0.1196 -0.1804 O.2 1 UNK -0.2717
4 O2 -7.5101 0.8625 1.2656 O.2 1 UNK -0.1554
5 O3 -5.1777 1.7791 1.5587 O.2 1 UNK -0.1554
6 N 2.5593 -2.9828 0.0932 N.pl3 1 UNK -0.3114
7 N1 1.8917 -0.8327 -0.6724 N.ar 1 UNK -0.2283
8 N2 2.9298 0.2676 1.6894 N.ar 1 UNK -0.2494
9 N3 -5.4634 -0.6403 0.7389 N.am 1 UNK -0.1883
10 C 1.5755 -3.7062 -0.6767 C.3 1 UNK 0.0139
11 C1 3.6773 -3.7265 0.6762 C.3 1 UNK 0.0192
12 C2 0.1822 -3.5431 -0.0748 C.3 1 UNK -0.0351
13 C3 -0.8903 -4.2982 -0.8612 C.3 1 UNK -0.0280
14 C4 2.4684 -1.5960 0.2770 C.ar 1 UNK 0.1405
15 C5 3.1434 -4.7565 1.6633 C.3 1 UNK -0.0467
16 C6 4.4758 -4.3885 -0.4389 C.3 1 UNK -0.0467
17 C7 -2.2749 -4.0877 -0.2636 C.3 1 UNK 0.0483
18 C8 2.9781 -1.0556 1.4371 C.ar 1 UNK 0.0682
19 C9 1.8435 0.4905 -0.4202 C.ar 1 UNK 0.0990
20 C10 2.3534 1.0308 0.7399 C.ar 1 UNK 0.0970
21 C11 1.2195 1.2782 -1.4582 C.ar 1 UNK 0.0025
22 C12 2.3186 2.4432 1.0425 C.ar 1 UNK 0.0024
23 C13 -3.8675 -2.4388 0.2535 C.3 1 UNK 0.1251
24 C14 1.9911 1.8000 -2.4966 C.ar 1 UNK -0.0525
25 C15 -0.1544 1.5167 -1.4225 C.ar 1 UNK -0.0525
26 C16 1.2291 2.9834 1.7259 C.ar 1 UNK -0.0525
27 C17 3.3746 3.2666 0.6518 C.ar 1 UNK -0.0525
28 C18 -4.1636 -0.9574 0.2288 C.2 1 UNK 0.2574
29 C19 1.3889 2.5603 -3.4991 C.ar 1 UNK -0.0611
30 C20 -0.7566 2.2769 -2.4251 C.ar 1 UNK -0.0611
31 C21 1.1954 4.3468 2.0183 C.ar 1 UNK -0.0611
32 C22 3.3410 4.6301 0.9444 C.ar 1 UNK -0.0611
33 C23 0.0151 2.7988 -3.4634 C.ar 1 UNK -0.0617
34 C24 2.2513 5.1701 1.6277 C.ar 1 UNK -0.0617
35 C25 -6.0802 1.3955 -0.8581 C.3 1 UNK 0.0736
36 H -6.0233 -1.3891 1.0472 H 1 UNK 0.1762
37 H1 1.8332 -4.7447 -0.6864 H 1 UNK 0.0464
38 H2 1.5651 -3.3134 -1.6719 H 1 UNK 0.0464
39 H3 4.3269 -3.0627 1.2075 H 1 UNK 0.0495
40 H4 -0.0678 -2.5028 -0.0664 H 1 UNK 0.0281
41 H5 0.2066 -3.9512 0.9140 H 1 UNK 0.0281
42 H6 -0.6608 -5.3432 -0.8464 H 1 UNK 0.0288
43 H7 -0.8974 -3.9230 -1.8633 H 1 UNK 0.0288
44 H8 2.4896 -5.4332 1.1539 H 1 UNK 0.0247
45 H9 2.6047 -4.2584 2.4421 H 1 UNK 0.0247
46 H10 3.9609 -5.3014 2.0872 H 1 UNK 0.0247
47 H11 3.8420 -5.0575 -0.9827 H 1 UNK 0.0247
48 H12 5.2927 -4.9354 -0.0164 H 1 UNK 0.0247
49 H13 4.8537 -3.6378 -1.1011 H 1 UNK 0.0247
50 H14 -3.0011 -4.6178 -0.8438 H 1 UNK 0.0560
51 H15 -2.2958 -4.4537 0.7416 H 1 UNK 0.0560
52 H16 3.4098 -1.6826 2.1339 H 1 UNK 0.0865
53 H17 -3.9102 -2.7893 1.2636 H 1 UNK 0.0657
54 H18 -4.5949 -2.9463 -0.3451 H 1 UNK 0.0657
55 H19 3.0076 1.6235 -2.5231 H 1 UNK 0.0624
56 H20 -0.7253 1.1307 -0.6543 H 1 UNK 0.0624
57 H21 0.4479 2.3742 2.0152 H 1 UNK 0.0624
58 H22 4.1807 2.8670 0.1463 H 1 UNK 0.0624
59 H23 1.9598 2.9464 -4.2672 H 1 UNK 0.0618
60 H24 -1.7731 2.4532 -2.3987 H 1 UNK 0.0618
61 H25 0.3892 4.7464 2.5237 H 1 UNK 0.0618
62 H26 4.1223 5.2393 0.6554 H 1 UNK 0.0618
63 H27 -0.4304 3.3613 -4.2051 H 1 UNK 0.0618
64 H28 2.2264 6.1788 1.8442 H 1 UNK 0.0618
65 H29 -6.4699 2.3858 -0.9690 H 1 UNK 0.0482
66 H30 -6.6755 0.7122 -1.4269 H 1 UNK 0.0482
67 H31 -5.0704 1.3680 -1.2109 H 1 UNK 0.0482
@<TRIPOS>BOND
1 1 4 2
2 1 5 2
3 1 9 1
4 1 35 1
5 2 17 1
6 2 23 1
7 3 28 2
8 6 10 1
9 6 11 1
10 6 14 1
11 7 14 ar
12 7 19 ar
13 8 18 ar
14 8 20 ar
15 9 28 am
16 10 12 1
17 11 15 1
18 11 16 1
19 12 13 1
20 13 17 1
21 14 18 ar
22 19 20 ar
23 19 21 1
24 20 22 1
25 21 24 ar
26 21 25 ar
27 22 26 ar
28 22 27 ar
29 23 28 1
30 24 29 ar
31 25 30 ar
32 26 31 ar
33 27 32 ar
34 29 33 ar
35 30 33 ar
36 31 34 ar
37 32 34 ar
38 9 36 1
39 10 37 1
40 10 38 1
41 11 39 1
42 12 40 1
43 12 41 1
44 13 42 1
45 13 43 1
46 15 44 1
47 15 45 1
48 15 46 1
49 16 47 1
50 16 48 1
51 16 49 1
52 17 50 1
53 17 51 1
54 18 52 1
55 23 53 1
56 23 54 1
57 24 55 1
58 25 56 1
59 26 57 1
60 27 58 1
61 29 59 1
62 30 60 1
63 31 61 1
64 32 62 1
65 33 63 1
66 34 64 1
67 35 65 1
68 35 66 1
69 35 67 1
@<TRIPOS>MOLECULE
FDBD01832
87 92 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 2.2665 -1.3459 -1.1995 C.3 1 UNK -0.0648
2 C1 2.8670 5.7213 -2.3288 C.3 1 UNK -0.0544
3 C2 4.5504 5.8258 -0.4495 C.3 1 UNK -0.0544
4 C3 2.8264 -0.4985 -0.0570 C.3 1 UNK -0.0479
5 C4 8.6251 4.4482 -5.7852 C.3 1 UNK -0.0367
6 C5 7.7865 3.6948 -4.9564 C.3 1 UNK -0.0431
7 C6 -0.2960 3.7451 1.5322 C.3 1 UNK 0.0307
8 C7 -1.0886 1.6611 0.3243 C.3 1 UNK 0.0307
9 C8 0.9380 2.9576 1.9774 C.3 1 UNK -0.0264
10 C9 0.1676 0.9461 0.7985 C.3 1 UNK -0.0264
11 C10 -3.1823 4.7376 1.5047 C.3 1 UNK -0.0076
12 C11 -3.8251 2.7419 0.1519 C.3 1 UNK -0.0076
13 C12 -4.3069 5.4955 0.7893 C.3 1 UNK 0.0878
14 C13 -4.9157 3.6075 -0.4862 C.3 1 UNK 0.0878
15 C14 7.6119 6.5170 -4.9936 C.3 1 UNK 0.0062
16 C15 4.0378 1.1873 -1.3848 C.3 1 UNK -0.0353
17 C16 2.6838 3.3414 -0.3552 C.3 1 UNK -0.0052
18 C17 9.4025 6.5931 -6.6667 C.1 1 UNK 0.0661
19 C18 8.5384 5.8418 -5.8053 C.3 1 UNK 0.0513
20 C19 2.9986 0.9564 -0.4560 C.3 1 UNK 0.0025
21 C20 -1.4863 2.8111 1.2549 C.3 1 UNK -0.0109
22 C21 6.8459 4.3512 -4.1374 C.3 1 UNK 0.0168
23 C22 4.3979 2.4696 -1.8049 C.3 1 UNK 0.0221
24 C23 3.7259 3.5874 -1.2854 C.3 1 UNK -0.0161
25 C24 6.7792 5.7446 -4.1715 C.3 1 UNK -0.0174
26 C25 2.2754 2.0500 0.0741 C.3 1 UNK -0.0177
27 C26 5.8626 3.9110 -3.2100 C.3 1 UNK 0.0689
28 C27 5.5068 2.5722 -2.8007 C.2 1 UNK 0.1456
29 C28 5.2219 5.0239 -2.7052 C.3 1 UNK -0.0067
30 C29 4.0967 5.0346 -1.6952 C.3 1 UNK 0.0123
31 N 10.0971 7.2102 -7.3656 N.1 1 UNK -0.1963
32 N1 5.7937 6.1297 -3.2869 N.4 1 UNK 0.2325
33 N2 -2.6411 3.6170 0.6040 N.4 1 UNK 0.2409
34 N3 1.2365 1.9177 0.9947 N.4 1 UNK 0.2379
35 O 6.0580 1.5686 -3.2392 O.2 1 UNK -0.2966
36 O1 -5.3672 4.6121 0.4216 O.3 1 UNK -0.3693
37 H 2.1625 -2.3598 -0.8737 H 1 UNK 0.0230
38 H1 2.9352 -1.3062 -2.0339 H 1 UNK 0.0230
39 H2 1.3100 -0.9649 -1.4906 H 1 UNK 0.0230
40 H3 2.5558 5.1701 -3.1915 H 1 UNK 0.0237
41 H4 3.1247 6.7191 -2.6169 H 1 UNK 0.0237
42 H5 2.0686 5.7505 -1.6170 H 1 UNK 0.0237
43 H6 5.4022 5.3470 -0.0136 H 1 UNK 0.0237
44 H7 3.7537 5.8551 0.2641 H 1 UNK 0.0237
45 H8 4.8097 6.8237 -0.7357 H 1 UNK 0.0237
46 H9 3.7789 -0.8925 0.2301 H 1 UNK 0.0267
47 H10 2.1296 -0.5374 0.7541 H 1 UNK 0.0267
48 H11 9.6293 4.2079 -5.5045 H 1 UNK 0.0278
49 H12 8.3013 4.1736 -6.7674 H 1 UNK 0.0278
50 H13 8.4196 3.1257 -4.3082 H 1 UNK 0.0270
51 H14 7.1790 3.1469 -5.6461 H 1 UNK 0.0270
52 H15 -0.0611 4.2848 0.6386 H 1 UNK 0.0372
53 H16 -0.5700 4.4161 2.3194 H 1 UNK 0.0372
54 H17 -1.8924 0.9559 0.2850 H 1 UNK 0.0372
55 H18 -0.8861 2.0751 -0.6414 H 1 UNK 0.0372
56 H19 0.7478 2.5051 2.9282 H 1 UNK 0.0816
57 H20 1.7734 3.6213 2.0575 H 1 UNK 0.0816
58 H21 -0.0341 0.4465 1.7230 H 1 UNK 0.0816
59 H22 0.4684 0.2293 0.0632 H 1 UNK 0.0816
60 H23 -3.5632 4.3112 2.4091 H 1 UNK 0.0837
61 H24 -2.3888 5.4197 1.7282 H 1 UNK 0.0837
62 H25 -3.4805 2.0248 -0.5636 H 1 UNK 0.0837
63 H26 -4.2335 2.2425 1.0056 H 1 UNK 0.0837
64 H27 -3.9128 5.9551 -0.0929 H 1 UNK 0.0613
65 H28 -4.6964 6.2360 1.4562 H 1 UNK 0.0613
66 H29 -4.5207 4.0790 -1.3618 H 1 UNK 0.0613
67 H30 -5.7443 2.9799 -0.7401 H 1 UNK 0.0613
68 H31 8.1652 7.1765 -4.3581 H 1 UNK 0.0332
69 H32 6.9453 6.9920 -5.6827 H 1 UNK 0.0332
70 H33 3.7702 0.6489 -2.2699 H 1 UNK 0.0277
71 H34 4.9007 0.8890 -0.8269 H 1 UNK 0.0277
72 H35 2.9635 3.8651 0.5350 H 1 UNK 0.0323
73 H36 1.8314 3.6373 -0.9304 H 1 UNK 0.0323
74 H37 8.0680 5.2467 -5.0507 H 1 UNK 0.0456
75 H38 1.9639 1.1566 -0.2709 H 1 UNK 0.0356
76 H39 -1.8050 2.3966 2.1885 H 1 UNK 0.0855
77 H40 7.1686 3.3528 -4.3470 H 1 UNK 0.0364
78 H41 4.2832 3.5300 -1.8900 H 1 UNK 0.0380
79 H42 4.1266 4.4383 -1.7955 H 1 UNK 0.0316
80 H43 7.1691 6.6457 -4.5969 H 1 UNK 0.0854
81 H44 1.4477 1.4230 0.3322 H 1 UNK 0.0854
82 H45 5.9690 2.8465 -3.1920 H 1 UNK 0.0438
83 H46 4.4226 4.9930 -1.9945 H 1 UNK 0.0863
84 H47 6.2030 6.7187 -2.5616 H 1 UNK 0.2019
85 H48 5.0761 6.6492 -3.7925 H 1 UNK 0.2019
86 H49 -2.2054 4.0313 -0.2200 H 1 UNK 0.2038
87 H50 1.9701 1.3845 1.4615 H 1 UNK 0.2036
@<TRIPOS>BOND
1 26 20 1
2 20 16 1
3 26 17 1
4 24 17 1
5 30 24 1
6 24 23 1
7 30 29 1
8 32 29 1
9 29 27 1
10 32 25 1
11 25 15 1
12 25 22 1
13 19 15 1
14 19 5 1
15 6 5 1
16 22 6 1
17 27 22 1
18 28 27 1
19 28 23 1
20 23 16 1
21 9 7 1
22 21 7 1
23 34 9 1
24 34 10 1
25 10 8 1
26 21 8 1
27 13 11 1
28 33 11 1
29 36 13 1
30 36 14 1
31 14 12 1
32 33 12 1
33 4 1 1
34 4 20 1
35 26 34 1
36 21 33 1
37 19 18 1
38 31 18 3
39 35 28 2
40 30 3 1
41 30 2 1
42 1 37 1
43 1 38 1
44 1 39 1
45 2 40 1
46 2 41 1
47 2 42 1
48 3 43 1
49 3 44 1
50 3 45 1
51 4 46 1
52 4 47 1
53 5 48 1
54 5 49 1
55 6 50 1
56 6 51 1
57 7 52 1
58 7 53 1
59 8 54 1
60 8 55 1
61 9 56 1
62 9 57 1
63 10 58 1
64 10 59 1
65 11 60 1
66 11 61 1
67 12 62 1
68 12 63 1
69 13 64 1
70 13 65 1
71 14 66 1
72 14 67 1
73 15 68 1
74 15 69 1
75 16 70 1
76 16 71 1
77 17 72 1
78 17 73 1
79 19 74 1
80 20 75 1
81 21 76 1
82 22 77 1
83 23 78 1
84 24 79 1
85 25 80 1
86 26 81 1
87 27 82 1
88 29 83 1
89 32 84 1
90 32 85 1
91 33 86 1
92 34 87 1
@<TRIPOS>MOLECULE
FDBD01833
27 28 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -3.0365 2.0537 -0.2523 S.3 1 UNK -0.1394
2 O 0.6282 -0.9981 1.0444 O.2 1 UNK -0.2735
3 O1 4.5933 -0.5297 0.6979 O.2 1 UNK -0.2758
4 O2 -2.9425 -2.3548 0.2213 O.co2 1 UNK -0.5479
5 O3 -2.2353 -1.0757 -1.5279 O.co2 1 UNK -0.5479
6 N -0.9342 0.5265 0.2579 N.am 1 UNK -0.2817
7 N1 2.6090 0.7128 0.7305 N.am 1 UNK -0.3040
8 C 1.4654 0.9021 -0.1162 C.3 1 UNK 0.1000
9 C1 -2.0945 -0.2211 0.7325 C.3 1 UNK 0.0752
10 C2 1.9387 0.4230 -1.4754 C.3 1 UNK -0.0177
11 C3 0.3585 0.0484 0.4516 C.2 1 UNK 0.2371
12 C4 3.0259 -0.6029 -1.1564 C.3 1 UNK 0.0261
13 C5 -3.2455 0.7412 0.9773 C.3 1 UNK 0.0191
14 C6 -1.2634 1.7633 -0.4419 C.3 1 UNK 0.0617
15 C7 3.5495 -0.1553 0.1864 C.2 1 UNK 0.2137
16 C8 -2.4166 -1.2336 -0.3298 C.2 1 UNK 0.0630
17 H 2.7164 1.1517 1.6052 H 1 UNK 0.1494
18 H1 1.0948 1.9035 -0.1855 H 1 UNK 0.0595
19 H2 -1.9067 -0.7224 1.6590 H 1 UNK 0.0571
20 H3 2.3394 1.2352 -2.0452 H 1 UNK 0.0292
21 H4 1.1454 0.0091 -2.0621 H 1 UNK 0.0292
22 H5 3.7999 -0.5822 -1.8950 H 1 UNK 0.0359
23 H6 2.6602 -1.6084 -1.1470 H 1 UNK 0.0359
24 H7 -4.1841 0.2458 0.8415 H 1 UNK 0.0399
25 H8 -3.2407 1.1246 1.9763 H 1 UNK 0.0399
26 H9 -0.7142 2.5780 -0.0181 H 1 UNK 0.0580
27 H10 -1.0073 1.6849 -1.4778 H 1 UNK 0.0580
@<TRIPOS>BOND
1 1 13 1
2 1 14 1
3 2 11 2
4 3 15 2
5 4 16 ar
6 5 16 ar
7 6 9 1
8 6 11 am
9 6 14 1
10 7 8 1
11 7 15 am
12 8 10 1
13 8 11 1
14 9 13 1
15 9 16 1
16 10 12 1
17 12 15 1
18 7 17 1
19 8 18 1
20 9 19 1
21 10 20 1
22 10 21 1
23 12 22 1
24 12 23 1
25 13 24 1
26 13 25 1
27 14 26 1
28 14 27 1
@<TRIPOS>MOLECULE
FDBD01834
44 46 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 S -0.3163 -1.2046 -0.8508 S.3 1 UNK -0.1277
2 O -1.9646 2.8723 0.7152 O.2 1 UNK -0.2731
3 O1 -4.0983 -2.2318 0.1220 O.2 1 UNK -0.4968
4 O2 2.4436 1.9312 -1.6684 O.2 1 UNK -0.2692
5 O3 -4.3576 1.7480 0.5625 O.co2 1 UNK -0.8873
6 O4 -4.7834 -0.1763 1.7226 O.co2 1 UNK -0.8400
7 N -2.0480 0.7345 -0.2724 N.am 1 UNK -0.2540
8 N1 0.9057 1.4826 0.0084 N.am 1 UNK -0.2968
9 N2 4.4126 2.2679 0.1801 N.4 1 UNK 0.2305
10 C -1.0552 0.3918 -1.2763 C.3 1 UNK 0.1042
11 C1 -0.2940 1.6526 -0.8104 C.3 1 UNK 0.1285
12 C2 -1.5741 1.9637 0.0204 C.2 1 UNK 0.2438
13 C3 -3.0596 -0.0912 0.0880 C.2 1 UNK 0.0476
14 C4 -1.9076 -2.1031 -0.9464 C.3 1 UNK 0.0548
15 C5 -3.0481 -1.4014 -0.2333 C.2 1 UNK 0.1262
16 C6 2.1958 1.6390 -0.4989 C.2 1 UNK 0.2662
17 C7 3.2858 1.4115 0.5396 C.3 1 UNK 0.0752
18 C8 3.6489 -0.0362 0.5380 C.2 1 UNK -0.0131
19 C9 -4.1595 0.4557 0.8922 C.2 1 UNK -0.2113
20 C10 4.1480 -0.5938 -0.7737 C.3 1 UNK -0.0078
21 C11 3.5379 -0.7990 1.6402 C.2 1 UNK -0.0750
22 C12 3.8914 -2.2578 1.6817 C.3 1 UNK -0.0161
23 C13 4.5014 -2.0521 -0.7295 C.2 1 UNK -0.0834
24 C14 4.3861 -2.8014 0.3753 C.2 1 UNK -0.0839
25 C15 -4.6908 -2.8021 -1.0263 C.3 1 UNK 0.0784
26 H 0.7983 1.2477 0.9584 H 1 UNK 0.1497
27 H1 4.1163 3.2438 0.1950 H 1 UNK 0.2005
28 H2 4.7387 2.0259 -0.7556 H 1 UNK 0.2005
29 H3 5.1700 2.1323 0.8497 H 1 UNK 0.2005
30 H4 -1.2403 0.2472 -2.3202 H 1 UNK 0.0644
31 H5 0.1518 2.3133 -1.5243 H 1 UNK 0.0622
32 H6 -1.7770 -3.0692 -0.5055 H 1 UNK 0.0457
33 H7 -2.1733 -2.1591 -1.9814 H 1 UNK 0.0457
34 H8 2.9671 1.6610 1.5301 H 1 UNK 0.0999
35 H9 5.0211 -0.0458 -1.0604 H 1 UNK 0.0354
36 H10 3.3459 -0.4936 -1.4747 H 1 UNK 0.0354
37 H11 3.1904 -0.3571 2.5056 H 1 UNK 0.0577
38 H12 3.0188 -2.8077 1.9664 H 1 UNK 0.0350
39 H13 4.6915 -2.3631 2.3843 H 1 UNK 0.0350
40 H14 4.8500 -2.4992 -1.5918 H 1 UNK 0.0572
41 H15 4.6498 -3.7978 0.3245 H 1 UNK 0.0572
42 H16 -5.4985 -3.4391 -0.7319 H 1 UNK 0.0660
43 H17 -3.9599 -3.3753 -1.5575 H 1 UNK 0.0660
44 H18 -5.0629 -2.0239 -1.6595 H 1 UNK 0.0660
@<TRIPOS>BOND
1 1 10 1
2 1 14 1
3 2 12 2
4 3 15 2
5 3 25 1
6 4 16 2
7 5 19 ar
8 6 19 ar
9 7 10 1
10 7 12 am
11 7 13 1
12 8 11 1
13 8 16 am
14 9 17 1
15 10 11 1
16 11 12 1
17 13 15 0
18 13 19 2
19 14 15 1
20 16 17 1
21 17 18 1
22 18 20 1
23 18 21 2
24 20 23 1
25 21 22 1
26 22 24 1
27 23 24 2
28 8 26 1
29 9 27 1
30 9 28 1
31 9 29 1
32 10 30 1
33 11 31 1
34 14 32 1
35 14 33 1
36 17 34 1
37 20 35 1
38 20 36 1
39 21 37 1
40 22 38 1
41 22 39 1
42 23 40 1
43 24 41 1
44 25 42 1
45 25 43 1
46 25 44 1
@<TRIPOS>MOLECULE
FDBD01835
38 41 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 Br 0.2119 4.1375 0.8089 Br 1 UNK 0.0538
2 S -2.3794 -0.8252 0.1713 S.3 1 UNK -0.0291
3 O -5.7221 -2.5454 -0.8799 O.co2 1 UNK -0.5490
4 O1 -3.9648 -3.3210 0.3348 O.co2 1 UNK -0.5490
5 N -0.8733 1.4356 0.4891 N.ar 1 UNK -0.1060
6 N1 -3.0235 1.8090 0.3320 N.ar 1 UNK -0.2102
7 N2 -2.3810 3.0212 0.4873 N.ar 1 UNK -0.0961
8 C 4.1213 -1.2033 0.9914 C.3 1 UNK -0.0152
9 C1 4.1521 -2.5197 1.7109 C.3 1 UNK -0.0456
10 C2 4.4069 -2.4663 0.2331 C.3 1 UNK -0.0456
11 C3 2.8130 -0.5030 0.7911 C.ar 1 UNK -0.0362
12 C4 2.3663 -0.1133 -0.4821 C.ar 1 UNK -0.0081
13 C5 2.0419 -0.2468 1.9253 C.ar 1 UNK -0.0515
14 C6 1.1200 0.5455 -0.6066 C.ar 1 UNK 0.0542
15 C7 0.3569 0.7952 0.5458 C.ar 1 UNK 0.2256
16 C8 0.8163 0.4010 1.8028 C.ar 1 UNK 0.0112
17 C9 3.1292 -0.3630 -1.6344 C.ar 1 UNK -0.0536
18 C10 0.6733 0.9352 -1.8798 C.ar 1 UNK -0.0477
19 C11 2.6699 0.0312 -2.8915 C.ar 1 UNK -0.0612
20 C12 1.4443 0.6791 -3.0139 C.ar 1 UNK -0.0610
21 C13 -2.1033 0.8713 0.3357 C.ar 1 UNK 0.3441
22 C14 -1.0936 2.7765 0.5798 C.ar 1 UNK 0.3727
23 C15 -4.1947 -0.9449 0.0013 C.3 1 UNK 0.0448
24 C16 -4.5877 -2.3861 -0.1523 C.2 1 UNK 0.0521
25 H -3.9937 1.6723 0.2360 H 1 UNK 0.1955
26 H1 4.6190 -0.2637 1.1112 H 1 UNK 0.0349
27 H2 3.2445 -2.9478 2.0822 H 1 UNK 0.0271
28 H3 4.6809 -2.9077 2.5563 H 1 UNK 0.0271
29 H4 5.3897 -2.6513 -0.1474 H 1 UNK 0.0271
30 H5 3.9844 -2.9454 -0.6253 H 1 UNK 0.0271
31 H6 2.3806 -0.5379 2.8557 H 1 UNK 0.0623
32 H7 0.2468 0.5899 2.6424 H 1 UNK 0.0684
33 H8 4.0389 -0.8430 -1.5505 H 1 UNK 0.0624
34 H9 -0.2346 1.4160 -1.9774 H 1 UNK 0.0626
35 H10 3.2394 -0.1578 -3.7311 H 1 UNK 0.0618
36 H11 1.1056 0.9703 -3.9442 H 1 UNK 0.0618
37 H12 -4.5094 -0.3953 -0.8611 H 1 UNK 0.0443
38 H13 -4.6628 -0.5379 0.8732 H 1 UNK 0.0443
@<TRIPOS>BOND
1 1 22 1
2 2 21 1
3 2 23 1
4 3 24 ar
5 4 24 ar
6 5 15 1
7 5 21 ar
8 5 22 ar
9 6 7 ar
10 6 21 ar
11 7 22 ar
12 8 9 1
13 8 10 1
14 8 11 1
15 9 10 1
16 11 12 ar
17 11 13 ar
18 12 14 ar
19 12 17 ar
20 13 16 ar
21 14 15 ar
22 14 18 ar
23 15 16 ar
24 17 19 ar
25 18 20 ar
26 19 20 ar
27 23 24 1
28 6 25 1
29 8 26 1
30 9 27 1
31 9 28 1
32 10 29 1
33 10 30 1
34 13 31 1
35 16 32 1
36 17 33 1
37 18 34 1
38 19 35 1
39 20 36 1
40 23 37 1
41 23 38 1
@<TRIPOS>MOLECULE
FDBD01836
153 161 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -8.9487 -1.0666 -10.2379 C.3 1 UNK 0.0891
2 N -10.0316 -1.9689 -9.8259 N.4 1 UNK 0.2621
3 O -8.8084 0.0813 -9.3607 O.3 1 UNK -0.3336
4 C1 -7.6254 -1.8082 -10.4304 C.3 1 UNK 0.0285
5 C2 -6.6722 -1.9243 -9.4044 C.3 1 UNK -0.0426
6 C3 -5.4801 -2.6259 -9.6015 C.3 1 UNK -0.0525
7 C4 -5.2238 -3.2388 -10.8235 C.3 1 UNK -0.0530
8 C5 -6.1524 -3.1401 -11.8539 C.3 1 UNK -0.0525
9 C6 -7.3364 -2.4247 -11.6615 C.3 1 UNK -0.0426
10 N1 -14.4173 -6.2709 -11.7344 N.4 1 UNK 0.2700
11 C7 -13.2834 -5.7967 -12.3446 C.3 1 UNK 0.0266
12 C8 -12.4380 -4.7609 -11.7626 C.3 1 UNK 0.0078
13 C9 -12.4063 -4.5704 -10.3657 C.3 1 UNK -0.0368
14 C10 -11.3314 -3.1245 -8.4569 C.3 1 UNK -0.0013
15 C11 -11.5725 -3.5784 -9.7916 C.3 1 UNK 0.0077
16 C12 -10.4203 -2.0868 -8.5108 C.3 1 UNK -0.0123
17 C13 -9.8534 -1.1634 -7.5383 C.3 1 UNK 0.0286
18 C14 -10.0656 -1.2602 -6.1605 C.3 1 UNK -0.0423
19 C15 -9.5114 -0.3074 -5.2873 C.3 1 UNK -0.0443
20 C16 -8.1491 1.7227 -4.8663 C.3 1 UNK 0.0267
21 C17 -6.9614 2.3902 -5.0636 C.3 1 UNK 0.0161
22 N2 -6.8063 3.1698 -3.9533 N.4 1 UNK 0.2680
23 N3 -8.7093 2.1006 -3.6640 N.4 1 UNK 0.2700
24 C18 -8.7366 0.7523 -5.7768 C.3 1 UNK 0.0095
25 C19 -8.5386 0.8518 -7.1588 C.3 1 UNK -0.0178
26 C20 -9.0816 -0.1010 -8.0262 C.3 1 UNK 0.0727
27 C21 -10.7862 -2.7928 -10.6383 C.3 1 UNK -0.0149
28 C22 -10.8459 -2.9315 -12.0334 C.3 1 UNK -0.0089
29 C23 -11.6686 -3.9259 -12.5745 C.3 1 UNK -0.0398
30 C24 -13.0870 -6.4554 -13.5407 C.3 1 UNK 0.0161
31 N4 -14.1294 -7.3426 -13.6542 N.4 1 UNK 0.2680
32 C25 -14.9172 -7.1959 -12.5366 C.3 1 UNK 0.0137
33 O1 -6.6420 7.3327 2.2235 O.2 1 UNK -0.2265
34 C26 -6.2694 6.4684 1.4480 C.2 1 UNK 0.4006
35 N5 -5.7806 6.7802 0.2119 N.am 1 UNK -0.2696
36 O2 -6.3437 5.1336 1.6486 O.3 1 UNK -0.4537
37 C27 -16.4591 -8.0941 -10.7835 C.3 1 UNK -0.0218
38 C28 -15.4428 -9.1289 -10.3049 C.3 1 UNK -0.0350
39 C29 -15.3751 -10.1196 -11.4676 C.3 1 UNK 0.0155
40 N6 -15.9491 -9.4210 -12.6129 N.am 1 UNK -0.2861
41 C30 -16.1583 -8.0092 -12.2805 C.3 1 UNK 0.1132
42 C31 -3.6537 5.5290 -0.3169 C.3 1 UNK -0.0196
43 C32 -5.9866 4.6377 -1.1069 C.2 1 UNK 0.2369
44 C33 -5.1071 5.8749 -0.7372 C.3 1 UNK 0.1050
45 O3 -5.6296 3.4769 -0.9006 O.2 1 UNK -0.2735
46 N7 -7.1788 4.8723 -1.7616 N.am 1 UNK -0.2861
47 C34 -16.5176 -9.9330 -13.7545 C.2 1 UNK 0.2369
48 C35 -16.5222 -11.4600 -14.0981 C.3 1 UNK 0.1050
49 N8 -15.2408 -11.8770 -14.6830 N.am 1 UNK -0.2696
50 O4 -16.9902 -9.1617 -14.6037 O.2 1 UNK -0.2735
51 C36 -14.8279 -11.0600 -15.7091 C.2 1 UNK 0.4006
52 O5 -15.3292 -11.5137 -16.8818 O.3 1 UNK -0.4537
53 O6 -14.1921 -10.0253 -15.5502 O.2 1 UNK -0.2265
54 C37 -7.7147 6.1568 -2.1878 C.3 1 UNK 0.0155
55 C38 -8.1609 3.8038 -1.9029 C.3 1 UNK 0.1132
56 C39 -9.4834 4.5733 -1.9585 C.3 1 UNK -0.0218
57 C40 -9.1123 5.8509 -2.7064 C.3 1 UNK -0.0350
58 C41 -7.9147 3.0171 -3.1565 C.3 1 UNK 0.0137
59 C42 -7.0334 4.6865 2.8166 C.3 1 UNK 0.0833
60 C43 -15.3306 -10.5135 -17.9013 C.3 1 UNK 0.0833
61 C44 -17.0362 -12.4305 -13.0069 C.3 1 UNK -0.0196
62 C45 -18.3199 -11.9056 -12.3479 C.3 1 UNK -0.0605
63 C46 -17.3263 -13.8367 -13.5543 C.3 1 UNK -0.0605
64 C47 -2.9281 4.7223 -1.4074 C.3 1 UNK -0.0605
65 C48 -2.8441 6.8093 -0.0542 C.3 1 UNK -0.0605
66 H -9.2317 -0.6780 -11.1938 H 1 UNK 0.1189
67 H1 -9.3805 -1.4862 -10.4452 H 1 UNK 0.2067
68 H2 -8.0656 -0.9472 -9.9722 H 1 UNK 0.0382
69 H3 -7.1683 -2.3941 -8.5810 H 1 UNK 0.0271
70 H4 -6.3333 -0.9164 -9.2851 H 1 UNK 0.0271
71 H5 -5.4488 -3.3951 -8.8584 H 1 UNK 0.0265
72 H6 -4.7347 -1.8599 -9.5514 H 1 UNK 0.0265
73 H7 -4.3078 -2.8258 -11.1912 H 1 UNK 0.0265
74 H8 -5.2285 -4.2817 -10.5840 H 1 UNK 0.0265
75 H9 -5.6483 -2.6861 -12.6814 H 1 UNK 0.0265
76 H10 -6.4913 -4.1476 -11.9766 H 1 UNK 0.0265
77 H11 -7.3445 -1.6487 -12.3982 H 1 UNK 0.0271
78 H12 -8.0821 -3.1899 -11.7189 H 1 UNK 0.0271
79 H13 -15.0903 -5.5153 -11.6055 H 1 UNK 0.2078
80 H14 -14.2068 -6.6561 -10.8137 H 1 UNK 0.2078
81 H15 -12.5652 -5.0198 -12.1846 H 1 UNK 0.0908
82 H16 -12.1850 -5.7171 -12.1707 H 1 UNK 0.0357
83 H17 -13.4072 -4.3403 -10.0654 H 1 UNK 0.0274
84 H18 -11.9742 -5.4821 -10.0093 H 1 UNK 0.0274
85 H19 -12.2460 -2.7810 -8.0205 H 1 UNK 0.0324
86 H20 -10.9458 -3.9238 -7.8591 H 1 UNK 0.0324
87 H21 -12.2036 -4.3713 -9.4482 H 1 UNK 0.0357
88 H22 -10.4736 -1.9545 -7.4503 H 1 UNK 0.0856
89 H23 -10.0175 -2.0894 -7.0279 H 1 UNK 0.0381
90 H24 -11.1247 -1.2352 -6.0103 H 1 UNK 0.0271
91 H25 -9.5476 -2.1590 -5.8983 H 1 UNK 0.0271
92 H26 -10.3301 0.1331 -4.7576 H 1 UNK 0.0270
93 H27 -8.8011 -0.8820 -4.7304 H 1 UNK 0.0270
94 H28 -8.5318 1.0562 -5.6107 H 1 UNK 0.0908
95 H29 -7.0119 2.9957 -5.9444 H 1 UNK 0.0872
96 H30 -6.1403 1.7181 -5.2010 H 1 UNK 0.0872
97 H31 -6.7128 4.1473 -4.2293 H 1 UNK 0.2075
98 H32 -5.9680 2.8904 -3.4439 H 1 UNK 0.2075
99 H33 -8.7702 1.2993 -3.0358 H 1 UNK 0.2078
100 H34 -9.6547 2.4611 -3.7934 H 1 UNK 0.2078
101 H35 -8.3816 1.5932 -5.2185 H 1 UNK 0.0358
102 H36 -7.4805 0.8427 -7.3178 H 1 UNK 0.0295
103 H37 -9.0753 1.7416 -7.4142 H 1 UNK 0.0295
104 H38 -9.6643 -0.9976 -7.9878 H 1 UNK 0.0603
105 H39 -10.4968 -2.4758 -11.6184 H 1 UNK 0.0855
106 H40 -11.1810 -1.9955 -12.4291 H 1 UNK 0.0320
107 H41 -9.8569 -3.2345 -12.3073 H 1 UNK 0.0320
108 H42 -12.3531 -3.4276 -13.2287 H 1 UNK 0.0272
109 H43 -10.9582 -4.6068 -12.9948 H 1 UNK 0.0272
110 H44 -12.1529 -6.9772 -13.5298 H 1 UNK 0.0872
111 H45 -13.0576 -5.7743 -14.3654 H 1 UNK 0.0872
112 H46 -13.7715 -8.2964 -13.7058 H 1 UNK 0.2075
113 H47 -14.6677 -7.1597 -14.5011 H 1 UNK 0.2075
114 H48 -15.8728 -7.5931 -12.2647 H 1 UNK 0.1490
115 H49 -5.8902 7.7145 -0.0783 H 1 UNK 0.1528
116 H50 -16.3062 -7.1501 -10.3035 H 1 UNK 0.0288
117 H51 -17.4730 -8.3566 -10.5647 H 1 UNK 0.0288
118 H52 -15.7784 -9.6103 -9.4102 H 1 UNK 0.0281
119 H53 -14.4921 -8.7014 -10.0633 H 1 UNK 0.0281
120 H54 -15.9430 -10.9982 -11.2431 H 1 UNK 0.0465
121 H55 -14.3713 -10.4363 -11.6597 H 1 UNK 0.0465
122 H56 -16.9231 -7.5338 -12.8584 H 1 UNK 0.0619
123 H57 -3.7219 4.9428 0.5756 H 1 UNK 0.0318
124 H58 -4.9946 6.4164 -1.6532 H 1 UNK 0.0598
125 H59 -17.2879 -11.5514 -14.8398 H 1 UNK 0.0598
126 H60 -14.7308 -12.6598 -14.3727 H 1 UNK 0.1528
127 H61 -7.1098 6.5774 -2.9638 H 1 UNK 0.0465
128 H62 -7.7303 6.8694 -1.3898 H 1 UNK 0.0465
129 H63 -8.1343 3.0806 -1.1147 H 1 UNK 0.0619
130 H64 -10.2276 4.0192 -2.4914 H 1 UNK 0.0288
131 H65 -9.9014 4.7596 -0.9913 H 1 UNK 0.0288
132 H66 -9.1032 5.6887 -3.7640 H 1 UNK 0.0281
133 H67 -9.8058 6.6499 -2.5466 H 1 UNK 0.0281
134 H68 -8.1908 3.4578 -2.2214 H 1 UNK 0.1490
135 H69 -7.0177 3.6172 2.8527 H 1 UNK 0.0661
136 H70 -8.0471 5.0274 2.7846 H 1 UNK 0.0661
137 H71 -6.5521 5.0799 3.6875 H 1 UNK 0.0661
138 H72 -15.7352 -10.9238 -18.8029 H 1 UNK 0.0661
139 H73 -14.3284 -10.1830 -18.0781 H 1 UNK 0.0661
140 H74 -15.9293 -9.6844 -17.5867 H 1 UNK 0.0661
141 H75 -16.2469 -12.4916 -12.2870 H 1 UNK 0.0318
142 H76 -19.0992 -11.8501 -13.0791 H 1 UNK 0.0233
143 H77 -18.1404 -10.9315 -11.9432 H 1 UNK 0.0233
144 H78 -18.6146 -12.5695 -11.5622 H 1 UNK 0.0233
145 H79 -18.1151 -13.7831 -14.2752 H 1 UNK 0.0233
146 H80 -17.6208 -14.4786 -12.7505 H 1 UNK 0.0233
147 H81 -16.4450 -14.2276 -14.0184 H 1 UNK 0.0233
148 H82 -2.8603 5.3091 -2.2995 H 1 UNK 0.0233
149 H83 -3.4751 3.8255 -1.6111 H 1 UNK 0.0233
150 H84 -1.9442 4.4711 -1.0701 H 1 UNK 0.0233
151 H85 -2.7844 7.3846 -0.9544 H 1 UNK 0.0233
152 H86 -1.8578 6.5478 0.2680 H 1 UNK 0.0233
153 H87 -3.3266 7.3866 0.7067 H 1 UNK 0.0233
@<TRIPOS>BOND
1 19 24 1
2 24 25 1
3 18 19 1
4 17 18 1
5 17 26 1
6 16 17 1
7 25 26 1
8 3 26 1
9 1 3 1
10 1 2 1
11 2 16 1
12 2 27 1
13 14 16 1
14 14 15 1
15 13 15 1
16 15 27 1
17 12 13 1
18 12 29 1
19 28 29 1
20 27 28 1
21 4 5 1
22 5 6 1
23 4 9 1
24 8 9 1
25 7 8 1
26 6 7 1
27 20 21 1
28 21 22 1
29 20 23 1
30 23 58 1
31 22 58 1
32 11 30 1
33 30 31 1
34 10 11 1
35 10 32 1
36 31 32 1
37 37 38 1
38 37 41 1
39 38 39 1
40 39 40 1
41 40 41 1
42 46 54 1
43 46 55 1
44 54 57 1
45 56 57 1
46 55 56 1
47 12 11 1
48 32 41 1
49 40 47 am
50 48 47 1
51 48 61 1
52 61 63 1
53 61 62 1
54 48 49 1
55 49 51 am
56 51 52 1
57 52 60 1
58 51 53 2
59 47 50 2
60 24 20 1
61 43 46 am
62 43 45 2
63 43 44 1
64 44 42 1
65 42 65 1
66 42 64 1
67 44 35 1
68 34 35 am
69 34 36 1
70 36 59 1
71 33 34 2
72 1 4 1
73 55 58 1
74 1 66 1
75 2 67 1
76 4 68 1
77 5 69 1
78 5 70 1
79 6 71 1
80 6 72 1
81 7 73 1
82 7 74 1
83 8 75 1
84 8 76 1
85 9 77 1
86 9 78 1
87 10 79 1
88 10 80 1
89 11 81 1
90 12 82 1
91 13 83 1
92 13 84 1
93 14 85 1
94 14 86 1
95 15 87 1
96 16 88 1
97 17 89 1
98 18 90 1
99 18 91 1
100 19 92 1
101 19 93 1
102 20 94 1
103 21 95 1
104 21 96 1
105 22 97 1
106 22 98 1
107 23 99 1
108 23 100 1
109 24 101 1
110 25 102 1
111 25 103 1
112 26 104 1
113 27 105 1
114 28 106 1
115 28 107 1
116 29 108 1
117 29 109 1
118 30 110 1
119 30 111 1
120 31 112 1
121 31 113 1
122 32 114 1
123 35 115 1
124 37 116 1
125 37 117 1
126 38 118 1
127 38 119 1
128 39 120 1
129 39 121 1
130 41 122 1
131 42 123 1
132 44 124 1
133 48 125 1
134 49 126 1
135 54 127 1
136 54 128 1
137 55 129 1
138 56 130 1
139 56 131 1
140 57 132 1
141 57 133 1
142 58 134 1
143 59 135 1
144 59 136 1
145 59 137 1
146 60 138 1
147 60 139 1
148 60 140 1
149 61 141 1
150 62 142 1
151 62 143 1
152 62 144 1
153 63 145 1
154 63 146 1
155 63 147 1
156 64 148 1
157 64 149 1
158 64 150 1
159 65 151 1
160 65 152 1
161 65 153 1
@<TRIPOS>MOLECULE
FDBD01837
104 110 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 5.6854 -10.2654 2.8136 C.2 1 UNK -0.1023
2 C1 4.9662 -8.8679 -4.7189 C.3 1 UNK -0.0577
3 C2 3.9188 -9.3730 -2.5083 C.3 1 UNK -0.0577
4 C3 3.5522 -10.8956 -4.4527 C.3 1 UNK -0.0577
5 C4 -3.7064 -4.7335 4.3417 C.3 1 UNK 0.0788
6 C5 4.4452 -9.8596 2.5107 C.2 1 UNK -0.0852
7 C6 -2.4960 -5.0895 -5.1441 C.3 1 UNK -0.0527
8 C7 -1.4997 -4.0353 -5.6244 C.3 1 UNK -0.0527
9 C8 -3.8420 -4.5116 -4.7152 C.3 1 UNK -0.0475
10 C9 -0.1361 -4.7007 -5.8070 C.3 1 UNK -0.0467
11 C10 -4.6912 -5.5553 -3.9736 C.3 1 UNK -0.0052
12 C11 -5.9326 -3.7815 1.6781 C.ar 1 UNK -0.0178
13 C12 2.8631 -5.4887 5.4530 C.3 1 UNK -0.0269
14 C13 2.7773 -4.0646 4.9735 C.3 1 UNK -0.0269
15 C14 -6.0477 -3.8516 0.2893 C.ar 1 UNK -0.0308
16 C15 1.5917 -2.7923 -5.3106 C.3 1 UNK -0.0092
17 C16 -4.0796 -5.3084 1.5857 C.ar 1 UNK 0.0076
18 C17 -0.4106 -6.6277 -1.7085 C.3 1 UNK 0.0131
19 C18 4.2298 -7.4948 1.6766 C.3 1 UNK -0.0094
20 C19 -0.9800 -8.7766 -2.6711 C.3 1 UNK 0.0527
21 C20 0.9299 -3.7532 -6.2580 C.3 1 UNK -0.0004
22 C21 4.1005 -8.9578 1.3991 C.3 1 UNK 0.0135
23 C22 -4.9382 -4.5026 2.3319 C.ar 1 UNK 0.1222
24 C23 -1.5687 -7.6338 -1.8276 C.3 1 UNK 0.1197
25 C24 2.9815 -5.1819 3.9827 C.3 1 UNK 0.0998
26 C25 -5.1951 -4.6473 -0.4596 C.ar 1 UNK 0.0900
27 C26 -4.4938 -5.5202 -2.4792 C.ar 1 UNK 0.1033
28 C27 -4.1912 -5.3946 0.2032 C.ar 1 UNK 0.0965
29 C28 0.8566 -7.4667 -1.8820 C.3 1 UNK 0.1048
30 C29 2.3692 -3.9728 -5.8392 C.3 1 UNK 0.1081
31 C30 2.4566 -8.6025 -4.4753 C.3 1 UNK 0.1383
32 C31 1.3036 -8.0425 -0.5201 C.2 1 UNK 0.2048
33 C32 -3.5057 -6.2492 -1.8141 C.ar 1 UNK 0.2376
34 C33 1.0913 -9.0835 -3.9079 C.2 1 UNK 0.2416
35 C34 1.8347 -8.1293 2.4500 C.2 1 UNK 0.2352
36 C35 2.6460 -6.2879 -5.1672 C.2 1 UNK 0.3844
37 C36 3.7007 -9.4193 -4.0233 C.3 1 UNK -0.0066
38 C37 2.8540 -8.0566 1.3546 C.3 1 UNK 0.1481
39 N -5.3398 -4.7045 -1.7935 N.ar 1 UNK -0.2448
40 N1 -3.3475 -6.1929 -0.4741 N.ar 1 UNK -0.2097
41 N2 2.6314 -7.1706 -4.2468 N.2 1 UNK -0.2032
42 N3 2.4381 -7.7215 0.0063 N.2 1 UNK -0.2363
43 N4 1.2920 -7.2202 3.1721 N.2 1 UNK -0.0977
44 N5 0.4373 -8.4856 -2.8539 N.am 1 UNK -0.2844
45 O 0.4352 -8.9090 0.0308 O.2 1 UNK -0.4943
46 O1 0.5475 -10.0368 -4.4906 O.2 1 UNK -0.2732
47 O2 1.3642 -9.3861 2.6395 O.2 1 UNK -0.4929
48 O3 2.6341 -6.4994 -6.4944 O.2 1 UNK -0.4658
49 O4 0.3778 -4.9844 3.6136 O.2 1 UNK -0.1512
50 O5 1.8634 -5.3030 1.6274 O.2 1 UNK -0.1512
51 O6 -4.9191 -4.3644 3.6919 O.3 1 UNK -0.4950
52 O7 -2.6838 -7.0787 -2.5408 O.3 1 UNK -0.4702
53 O8 2.6542 -4.9719 -4.8359 O.2 1 UNK -0.4464
54 S 1.5157 -5.6354 2.9901 S.O2 1 UNK 0.0753
55 H 5.8399 -10.9004 3.6123 H 1 UNK 0.0532
56 H1 6.4863 -9.9431 2.2482 H 1 UNK 0.0532
57 H2 4.8298 -8.8935 -5.7799 H 1 UNK 0.0236
58 H3 5.8101 -9.4697 -4.4532 H 1 UNK 0.0236
59 H4 5.1347 -7.8589 -4.4052 H 1 UNK 0.0236
60 H5 3.0504 -9.7520 -2.0112 H 1 UNK 0.0236
61 H6 4.0915 -8.3620 -2.2035 H 1 UNK 0.0236
62 H7 4.7669 -9.9727 -2.2516 H 1 UNK 0.0236
63 H8 2.6836 -11.3159 -3.9904 H 1 UNK 0.0236
64 H9 4.4189 -11.4444 -4.1486 H 1 UNK 0.0236
65 H10 3.4512 -10.9492 -5.5166 H 1 UNK 0.0236
66 H11 -3.8073 -4.5845 5.3965 H 1 UNK 0.0660
67 H12 -2.9049 -4.1291 3.9711 H 1 UNK 0.0660
68 H13 -3.4961 -5.7641 4.1456 H 1 UNK 0.0660
69 H14 3.6728 -10.2053 3.1013 H 1 UNK 0.0570
70 H15 -2.0676 -5.6035 -4.3091 H 1 UNK 0.0265
71 H16 -2.6849 -5.7410 -5.9716 H 1 UNK 0.0265
72 H17 -1.8290 -3.6264 -6.5567 H 1 UNK 0.0265
73 H18 -1.4279 -3.2458 -4.9058 H 1 UNK 0.0265
74 H19 -4.3733 -4.1850 -5.5847 H 1 UNK 0.0269
75 H20 -3.6599 -3.6929 -4.0508 H 1 UNK 0.0269
76 H21 0.1618 -5.1266 -4.8717 H 1 UNK 0.0269
77 H22 -0.2452 -5.4415 -6.5713 H 1 UNK 0.0269
78 H23 -4.4241 -6.5281 -4.3302 H 1 UNK 0.0330
79 H24 -5.7188 -5.3278 -4.1665 H 1 UNK 0.0330
80 H25 -6.5853 -3.1945 2.2207 H 1 UNK 0.0655
81 H26 1.9899 -5.9803 5.8282 H 1 UNK 0.0285
82 H27 3.4644 -6.0112 6.1673 H 1 UNK 0.0285
83 H28 3.5742 -3.3813 5.1810 H 1 UNK 0.0285
84 H29 2.0681 -3.2709 5.0831 H 1 UNK 0.0285
85 H30 -6.7794 -3.3022 -0.1879 H 1 UNK 0.0641
86 H31 1.2945 -2.7656 -4.2831 H 1 UNK 0.0305
87 H32 1.7455 -1.7335 -5.2952 H 1 UNK 0.0305
88 H33 -3.3471 -5.8513 2.0692 H 1 UNK 0.0676
89 H34 -0.4203 -6.1539 -0.7492 H 1 UNK 0.0324
90 H35 -0.4793 -5.8455 -2.4353 H 1 UNK 0.0324
91 H36 4.7239 -6.8616 0.9696 H 1 UNK 0.0300
92 H37 4.6333 -6.9185 2.4828 H 1 UNK 0.0300
93 H38 -1.4710 -8.8230 -3.6207 H 1 UNK 0.0501
94 H39 -1.1164 -9.7197 -2.1844 H 1 UNK 0.0501
95 H40 0.4091 -3.6464 -7.1866 H 1 UNK 0.0338
96 H41 4.4729 -9.6822 0.7053 H 1 UNK 0.0372
97 H42 -1.9259 -7.9299 -0.8634 H 1 UNK 0.0750
98 H43 3.6977 -5.3859 3.2144 H 1 UNK 0.0557
99 H44 1.7138 -6.9284 -2.2288 H 1 UNK 0.0599
100 H45 3.2729 -4.1406 -6.3869 H 1 UNK 0.0737
101 H46 2.4030 -8.7915 -5.5271 H 1 UNK 0.0648
102 H47 0.6294 -9.3051 0.8575 H 1 UNK 0.2935
103 H48 1.7175 -10.0983 2.1437 H 1 UNK 0.2935
104 H49 2.6277 -7.3745 -6.8293 H 1 UNK 0.2969
@<TRIPOS>BOND
1 33 27 ar
2 40 33 ar
3 39 27 ar
4 39 26 ar
5 26 15 ar
6 28 26 ar
7 15 12 ar
8 23 12 ar
9 23 17 ar
10 28 17 ar
11 40 28 ar
12 24 18 1
13 29 18 1
14 24 20 1
15 44 20 1
16 44 29 1
17 14 13 1
18 25 13 1
19 25 14 1
20 21 16 1
21 30 16 1
22 30 21 1
23 22 19 1
24 38 19 1
25 38 22 1
26 6 1 2
27 6 22 1
28 38 42 1
29 42 32 2
30 32 45 1
31 32 29 1
32 44 34 am
33 46 34 2
34 34 31 1
35 41 31 1
36 41 36 2
37 53 36 1
38 53 30 1
39 21 10 1
40 10 8 1
41 8 7 1
42 9 7 1
43 11 9 1
44 11 27 1
45 51 23 1
46 51 5 1
47 52 33 1
48 36 48 1
49 31 37 1
50 37 4 1
51 37 3 1
52 37 2 1
53 38 35 1
54 47 35 1
55 43 35 2
56 43 54 1
57 54 50 2
58 54 49 2
59 54 25 1
60 52 24 1
61 1 55 1
62 1 56 1
63 2 57 1
64 2 58 1
65 2 59 1
66 3 60 1
67 3 61 1
68 3 62 1
69 4 63 1
70 4 64 1
71 4 65 1
72 5 66 1
73 5 67 1
74 5 68 1
75 6 69 1
76 7 70 1
77 7 71 1
78 8 72 1
79 8 73 1
80 9 74 1
81 9 75 1
82 10 76 1
83 10 77 1
84 11 78 1
85 11 79 1
86 12 80 1
87 13 81 1
88 13 82 1
89 14 83 1
90 14 84 1
91 15 85 1
92 16 86 1
93 16 87 1
94 17 88 1
95 18 89 1
96 18 90 1
97 19 91 1
98 19 92 1
99 20 93 1
100 20 94 1
101 21 95 1
102 22 96 1
103 24 97 1
104 25 98 1
105 29 99 1
106 30 100 1
107 31 101 1
108 45 102 1
109 47 103 1
110 48 104 1
@<TRIPOS>MOLECULE
FDBD01838
114 121 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C -0.9084 -0.0903 1.6624 C.3 1 UNK -0.0154
2 N -0.2673 1.2447 2.0278 N.4 1 UNK 0.2405
3 C1 -1.0023 2.3638 1.3067 C.3 1 UNK -0.0154
4 C2 -1.0278 2.1413 -0.2218 C.3 1 UNK 0.0525
5 N1 -1.6391 0.8296 -0.5395 N.pl3 1 UNK -0.3197
6 C3 -0.9688 -0.3111 0.1289 C.3 1 UNK 0.0525
7 C4 -2.4015 0.6549 -1.6946 C.ar 1 UNK 0.0336
8 C5 1.2285 1.2384 1.8655 C.3 1 UNK -0.0093
9 C6 1.9047 2.5076 2.3277 C.2 1 UNK -0.0214
10 C7 2.2640 3.4069 1.1494 C.3 1 UNK -0.0257
11 C8 2.5562 4.8553 1.5098 C.3 1 UNK -0.0437
12 C9 3.5169 4.9574 2.6969 C.3 1 UNK -0.0306
13 C10 2.8784 4.2246 3.8983 C.3 1 UNK -0.0218
14 C11 2.2198 2.8674 3.6020 C.2 1 UNK -0.0355
15 C12 1.9626 2.0589 4.8371 C.ar 1 UNK -0.0216
16 C13 1.5266 2.6870 6.0202 C.ar 1 UNK -0.0530
17 C14 1.3629 1.9747 7.2158 C.ar 1 UNK -0.0428
18 C15 1.6134 0.6101 7.2476 C.ar 1 UNK 0.0410
19 C16 2.0517 -0.0382 6.0990 C.ar 1 UNK -0.0428
20 C17 2.2502 0.6878 4.9148 C.ar 1 UNK -0.0530
21 Cl 1.4082 -0.2708 8.7080 Cl 1 UNK -0.0835
22 C18 4.8884 4.3471 2.3535 C.3 1 UNK -0.0595
23 C19 3.7209 6.4433 3.0437 C.3 1 UNK -0.0595
24 C20 -2.8989 -0.5973 -2.0936 C.ar 1 UNK -0.0397
25 C21 -3.7789 -0.7497 -3.1785 C.ar 1 UNK -0.0443
26 C22 -4.1601 0.3478 -3.9476 C.ar 1 UNK 0.0805
27 C23 -5.1895 0.1914 -5.0048 C.2 1 UNK 0.2666
28 N2 -6.1549 -0.8086 -4.7723 N.am 1 UNK -0.1814
29 S -7.4649 -1.1464 -5.7709 S.O2 1 UNK 0.0747
30 C24 -6.7607 -2.1749 -7.0154 C.ar 1 UNK 0.1109
31 O -5.1593 0.8835 -6.0079 O.2 1 UNK -0.2685
32 C25 -7.3043 -3.4162 -7.3425 C.ar 1 UNK -0.0332
33 C26 -6.5400 -4.3124 -8.1009 C.ar 1 UNK -0.0368
34 C27 -5.2291 -4.0071 -8.5092 C.ar 1 UNK 0.0577
35 C28 -4.7787 -2.7214 -8.2174 C.ar 1 UNK 0.1441
36 C29 -5.5382 -1.7946 -7.5336 C.ar 1 UNK -0.0032
37 O1 -8.3165 -1.9829 -4.9518 O.2 1 UNK -0.1499
38 O2 -7.9241 0.0508 -6.4254 O.2 1 UNK -0.1499
39 N3 -3.3812 -2.4035 -8.2614 N.4 1 UNK 0.0078
40 N4 -4.4029 -5.0837 -8.8649 N.pl3 1 UNK -0.3418
41 C30 -3.5750 1.5836 -3.6736 C.ar 1 UNK 0.1424
42 C31 -2.7880 1.7319 -2.5139 C.ar 1 UNK 0.0025
43 O3 -3.8435 2.6721 -4.4780 O.3 1 UNK -0.4537
44 C32 -2.8104 3.4805 -4.9170 C.3 1 UNK 0.1453
45 C33 -1.4441 3.1864 -4.8337 C.3 1 UNK -0.0026
46 C34 -0.5277 4.1747 -5.2432 C.3 1 UNK 0.0742
47 C35 -1.0445 5.3463 -5.7854 C.3 1 UNK 0.2889
48 N5 -2.3400 5.6657 -5.9550 N.4 1 UNK -0.3049
49 C36 -3.1798 4.6916 -5.5061 C.3 1 UNK 0.0497
50 C37 0.8889 4.3087 -5.2528 C.3 1 UNK 0.0171
51 C38 1.1901 5.5346 -5.8081 C.3 1 UNK 0.1721
52 N6 0.0071 6.1447 -6.1475 N.4 1 UNK -0.1956
53 C39 -3.4290 -4.9292 -9.9598 C.3 1 UNK 0.0121
54 C40 -2.8350 -6.3057 -10.3289 C.3 1 UNK -0.0214
55 C41 -1.5415 -6.1253 -11.1342 C.3 1 UNK -0.0251
56 C42 -1.8081 -5.4571 -12.4837 C.3 1 UNK 0.0480
57 O4 -3.1771 -5.5663 -12.8804 O.3 1 UNK -0.3797
58 C43 -3.7081 -6.8681 -12.6510 C.3 1 UNK 0.0480
59 C44 -3.8098 -7.1574 -11.1541 C.3 1 UNK -0.0251
60 O5 -2.7355 -2.6326 -7.2467 O.2 1 UNK -0.1299
61 O6 -2.9773 -1.8220 -9.2819 O.2 1 UNK -0.3961
62 H -1.9042 -0.1127 2.0532 H 1 UNK 0.0830
63 H1 -0.3073 -0.8692 2.0829 H 1 UNK 0.0830
64 H2 -0.3774 1.4192 3.0267 H 1 UNK 0.2038
65 H3 -0.5101 3.2911 1.5136 H 1 UNK 0.0830
66 H4 -2.0130 2.3783 1.6577 H 1 UNK 0.0830
67 H5 -0.0267 2.1650 -0.5988 H 1 UNK 0.0516
68 H6 -1.6089 2.9159 -0.6770 H 1 UNK 0.0516
69 H7 -1.5152 -1.2081 -0.0754 H 1 UNK 0.0516
70 H8 0.0300 -0.3907 -0.2465 H 1 UNK 0.0516
71 H9 1.4534 1.0962 0.8291 H 1 UNK 0.0864
72 H10 1.6023 0.4477 2.4820 H 1 UNK 0.0864
73 H11 3.1334 3.0012 0.6756 H 1 UNK 0.0312
74 H12 1.4028 3.4253 0.5147 H 1 UNK 0.0312
75 H13 2.9960 5.3416 0.6643 H 1 UNK 0.0274
76 H14 1.6345 5.3247 1.7837 H 1 UNK 0.0274
77 H15 2.1283 4.8671 4.3098 H 1 UNK 0.0319
78 H16 3.6895 4.0073 4.5614 H 1 UNK 0.0319
79 H17 1.3223 3.6985 6.0061 H 1 UNK 0.0624
80 H18 1.0566 2.4641 8.0712 H 1 UNK 0.0632
81 H19 2.2313 -1.0543 6.1171 H 1 UNK 0.0632
82 H20 2.6164 0.2018 4.0813 H 1 UNK 0.0624
83 H21 4.7673 3.3124 2.1091 H 1 UNK 0.0235
84 H22 5.5414 4.4405 3.1960 H 1 UNK 0.0235
85 H23 5.3095 4.8643 1.5168 H 1 UNK 0.0235
86 H24 2.7773 6.8859 3.2857 H 1 UNK 0.0235
87 H25 4.1477 6.9503 2.2036 H 1 UNK 0.0235
88 H26 4.3796 6.5265 3.8828 H 1 UNK 0.0235
89 H27 -2.6067 -1.4371 -1.5698 H 1 UNK 0.0636
90 H28 -4.1473 -1.6859 -3.4084 H 1 UNK 0.0627
91 H29 -6.0541 -1.3539 -3.9588 H 1 UNK 0.1769
92 H30 -8.2546 -3.6709 -7.0309 H 1 UNK 0.0638
93 H31 -6.9499 -5.2213 -8.3672 H 1 UNK 0.0637
94 H32 -5.1969 -0.8285 -7.4107 H 1 UNK 0.0660
95 H33 -4.4736 -5.9400 -8.3843 H 1 UNK 0.1461
96 H34 -2.4787 2.6808 -2.2515 H 1 UNK 0.0673
97 H35 -1.1180 2.2724 -4.4826 H 1 UNK 0.0663
98 H36 -2.6471 6.5095 -6.3586 H 1 UNK 0.1710
99 H37 -4.1914 4.8663 -5.6121 H 1 UNK 0.0846
100 H38 1.5686 3.6136 -4.9065 H 1 UNK 0.0685
101 H39 2.1359 5.9243 -5.9444 H 1 UNK 0.1376
102 H40 -0.0725 7.0231 -6.5849 H 1 UNK 0.4544
103 H41 -2.6423 -4.2754 -9.6459 H 1 UNK 0.0464
104 H42 -3.9214 -4.5158 -10.8151 H 1 UNK 0.0464
105 H43 -2.6374 -6.8137 -9.4082 H 1 UNK 0.0317
106 H44 -1.1006 -7.0855 -11.3031 H 1 UNK 0.0290
107 H45 -0.8826 -5.4961 -10.5732 H 1 UNK 0.0290
108 H46 -1.1960 -5.9247 -13.2264 H 1 UNK 0.0560
109 H47 -1.5768 -4.4170 -12.3861 H 1 UNK 0.0560
110 H48 -3.0664 -7.5937 -13.1056 H 1 UNK 0.0560
111 H49 -4.6883 -6.9183 -13.0771 H 1 UNK 0.0560
112 H50 -4.8081 -6.9488 -10.8303 H 1 UNK 0.0290
113 H51 -3.5564 -8.1857 -11.0013 H 1 UNK 0.0290
114 H52 -3.5548 -1.6961 -10.0090 H 1 UNK 0.3292
@<TRIPOS>BOND
1 44 49 1
2 44 45 1
3 48 49 1
4 47 48 1
5 47 52 1
6 46 47 1
7 51 52 1
8 50 51 1
9 46 50 1
10 45 46 1
11 15 16 ar
12 16 17 ar
13 15 20 ar
14 19 20 ar
15 18 19 ar
16 17 18 ar
17 24 25 ar
18 25 26 ar
19 7 24 ar
20 7 42 ar
21 41 42 ar
22 26 41 ar
23 32 33 ar
24 33 34 ar
25 30 32 ar
26 30 36 ar
27 35 36 ar
28 34 35 ar
29 11 12 1
30 10 11 1
31 12 13 1
32 13 14 1
33 9 14 2
34 9 10 1
35 1 2 1
36 1 6 1
37 2 3 1
38 3 4 1
39 4 5 1
40 5 6 1
41 54 55 1
42 54 59 1
43 55 56 1
44 56 57 1
45 57 58 1
46 58 59 1
47 5 7 1
48 41 43 1
49 43 44 1
50 26 27 1
51 27 31 2
52 27 28 am
53 28 29 1
54 29 38 2
55 29 37 2
56 29 30 1
57 35 39 1
58 39 61 1
59 39 60 2
60 34 40 1
61 40 53 1
62 53 54 1
63 2 8 1
64 8 9 1
65 14 15 1
66 18 21 1
67 12 23 1
68 12 22 1
69 1 62 1
70 1 63 1
71 2 64 1
72 3 65 1
73 3 66 1
74 4 67 1
75 4 68 1
76 6 69 1
77 6 70 1
78 8 71 1
79 8 72 1
80 10 73 1
81 10 74 1
82 11 75 1
83 11 76 1
84 13 77 1
85 13 78 1
86 16 79 1
87 17 80 1
88 19 81 1
89 20 82 1
90 22 83 1
91 22 84 1
92 22 85 1
93 23 86 1
94 23 87 1
95 23 88 1
96 24 89 1
97 25 90 1
98 28 91 1
99 32 92 1
100 33 93 1
101 36 94 1
102 40 95 1
103 42 96 1
104 45 97 1
105 48 98 1
106 49 99 1
107 50 100 1
108 51 101 1
109 52 102 1
110 53 103 1
111 53 104 1
112 54 105 1
113 55 106 1
114 55 107 1
115 56 108 1
116 56 109 1
117 58 110 1
118 58 111 1
119 59 112 1
120 59 113 1
121 61 114 1