@<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.co2 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