@<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