Commit d1cbd5c8 authored by hgarrereyn's avatar hgarrereyn
Browse files
parents 83b3c537 bbd77c31
**/*.pyc
**/__pycache__
.ipynb_checkpoints
old
data/**
!data/README.md
......@@ -9,3 +10,4 @@ pretrained/**
!pretrained/README.md
.DS_Store
grid_0.right_answer.json
*****
OpenBabel09102001113D
66 66 0 0 1 0 0 0 0 0999 V2000
14.6200 9.9440 24.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7480 8.9120 24.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0850 8.4010 25.5410 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3130 8.6420 23.3670 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2690 9.2400 24.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9530 8.6610 25.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5780 8.0220 25.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7970 8.0380 25.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2470 7.5340 27.1750 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9720 6.8700 27.4160 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3670 7.3930 28.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0850 7.8880 29.5910 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2030 5.3550 27.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4450 4.7020 26.3760 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0510 7.2770 28.8380 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3820 7.6900 30.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9000 9.1180 30.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0060 9.4220 30.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3950 9.9270 29.2540 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7920 2.7370 28.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1050 2.1790 29.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1260 2.3100 27.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8880 2.8040 26.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3230 3.7760 25.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9880 4.1980 26.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2430 3.6890 27.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0950 4.3720 24.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5850 5.1970 23.9310 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6100 3.9850 24.4110 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8770 3.3130 23.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1860 2.5160 22.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6730 5.0250 24.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0210 1.1970 29.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8530 0.2730 30.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7490 -0.5720 30.4860 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8040 0.3540 30.9250 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8760 1.1450 28.9840 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.5230 2.1350 26.6450 Cl 0 0 0 0 0 0 0 0 0 0 0 0
14.7284 10.5851 25.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2699 8.4196 23.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4849 9.9654 24.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0051 9.4725 26.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7076 7.8972 26.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8946 7.6247 27.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2861 7.0690 26.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2481 4.8387 27.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5479 5.1456 28.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5156 6.9020 28.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0859 7.5612 30.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5111 7.0350 30.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5377 4.9275 25.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2263 4.0327 27.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7941 3.1773 25.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8899 4.1026 22.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0447 2.6221 22.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2564 2.0891 21.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1963 1.7042 23.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0415 3.1847 23.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1990 6.0171 24.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4535 5.0155 23.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2260 0.5740 28.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0781 1.7438 28.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6731 10.5345 23.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6703 8.7752 31.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1566 0.9977 30.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0245 9.0518 22.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 39 1 0 0 0 0
1 63 1 0 0 0 0
2 4 1 0 0 0 0
2 3 2 0 0 0 0
4 66 1 0 0 0 0
5 1 1 0 0 0 0
5 40 1 0 0 0 0
5 41 1 0 0 0 0
6 5 1 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
7 6 1 0 0 0 0
7 8 2 0 0 0 0
9 7 1 0 0 0 0
9 44 1 0 0 0 0
10 9 1 0 0 0 0
10 11 1 0 0 0 0
10 45 1 6 0 0 0
11 15 1 0 0 0 0
11 12 2 0 0 0 0
13 10 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 13 1 0 0 0 0
15 16 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 2 0 0 0 0
17 18 1 0 0 0 0
18 64 1 0 0 0 0
20 21 1 0 0 0 0
21 33 1 0 0 0 0
22 20 2 0 0 0 0
22 37 1 0 0 0 0
23 22 1 0 0 0 0
23 38 1 0 0 0 0
24 23 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 51 1 0 0 0 0
26 20 1 0 0 0 0
26 52 1 0 0 0 0
27 24 1 0 0 0 0
27 28 2 0 0 0 0
29 27 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 1 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 29 1 0 0 0 0
32 14 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 34 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 36 1 0 0 0 0
34 35 2 0 0 0 0
36 65 1 0 0 0 0
M END
$$$$
@<TRIPOS>MOLECULE
*****
66 66 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 C 14.6200 9.9440 24.4710 C.3 0 UNK0 0.0452
2 C 15.7480 8.9120 24.4560 C.2 0 UNK0 0.3047
3 O 16.0850 8.4010 25.5410 O.2 0 UNK0 -0.2510
4 O 16.3130 8.6420 23.3670 O.3 0 UNK0 -0.4806
5 C 13.2690 9.2400 24.5300 C.3 0 UNK0 -0.0347
6 C 12.9530 8.6610 25.9060 C.3 0 UNK0 0.0245
7 C 11.5780 8.0220 25.9870 C.2 0 UNK0 0.2136
8 O 10.7970 8.0380 25.0250 O.2 0 UNK0 -0.2758
9 N 11.2470 7.5340 27.1750 N.am 1 UNK1 -0.3033
10 C 9.9720 6.8700 27.4160 C.3 1 UNK1 0.1083
11 C 9.3670 7.3930 28.7190 C.2 1 UNK1 0.2346
12 O 10.0850 7.8880 29.5910 O.2 1 UNK1 -0.2737
13 C 10.2030 5.3550 27.5530 C.3 1 UNK1 0.0207
14 S 11.4450 4.7020 26.3760 S.3 1 UNK1 -0.1577
15 N 8.0510 7.2770 28.8380 N.am 2 GLY2 -0.3033
16 CA 7.3820 7.6900 30.0580 C.3 2 GLY2 0.1089
17 C 6.9000 9.1180 30.0690 C.2 2 GLY2 0.3221
18 OXT 6.0060 9.4220 30.8870 O.3 2 GLY2 -0.4795
19 O 7.3950 9.9270 29.2540 O.2 2 GLY2 -0.2492
20 C 5.7920 2.7370 28.0810 C.ar 1 UNK1 0.1410
21 O 5.1050 2.1790 29.1650 O.3 1 UNK1 -0.4793
22 C 7.1260 2.3100 27.8760 C.ar 1 UNK1 0.1014
23 C 7.8880 2.8040 26.8050 C.ar 1 UNK1 0.0733
24 C 7.3230 3.7760 25.8990 C.ar 1 UNK1 0.0376
25 C 5.9880 4.1980 26.1300 C.ar 1 UNK1 -0.0463
26 C 5.2430 3.6890 27.1990 C.ar 1 UNK1 -0.0177
27 C 8.0950 4.3720 24.7030 C.2 1 UNK1 0.1684
28 O 7.5850 5.1970 23.9310 O.2 1 UNK1 -0.2917
29 C 9.6100 3.9850 24.4110 C.3 1 UNK1 0.0309
30 C 9.8770 3.3130 23.0520 C.3 1 UNK1 -0.0453
31 C 11.1860 2.5160 22.9220 C.3 1 UNK1 -0.0646
32 C 10.6730 5.0250 24.7730 C.3 1 UNK1 0.0036
33 C 4.0210 1.1970 29.0350 C.3 1 UNK1 0.1858
34 C 3.8530 0.2730 30.2430 C.2 1 UNK1 0.3427
35 O 4.7490 -0.5720 30.4860 O.2 1 UNK1 -0.2472
36 O 2.8040 0.3540 30.9250 O.3 1 UNK1 -0.4783
37 CL 7.8760 1.1450 28.9840 Cl 1 UNK1 -0.0782
38 CL 9.5230 2.1350 26.6450 Cl 1 UNK1 -0.0812
39 H 14.7284 10.5851 25.3582 H 0 UNK0 0.0378
40 H 13.2699 8.4196 23.7972 H 0 UNK0 0.0275
41 H 12.4849 9.9654 24.2674 H 0 UNK0 0.0275
42 H 13.0051 9.4725 26.6467 H 0 UNK0 0.0358
43 H 13.7076 7.8972 26.1452 H 0 UNK0 0.0358
44 H 11.8946 7.6247 27.9316 H 1 UNK1 0.1495
45 H 9.2861 7.0690 26.5794 H 1 UNK1 0.0603
46 H 9.2481 4.8387 27.3750 H 1 UNK1 0.0399
47 H 10.5479 5.1456 28.5763 H 1 UNK1 0.0399
48 H 7.5156 6.9020 28.0812 H 2 GLY2 0.1493
49 HA1 8.0859 7.5612 30.8934 H 2 GLY2 0.0577
50 HA2 6.5111 7.0350 30.2080 H 2 GLY2 0.0577
51 H 5.5377 4.9275 25.4666 H 1 UNK1 0.0626
52 H 4.2263 4.0327 27.3514 H 1 UNK1 0.0655
53 H 9.7941 3.1773 25.1346 H 1 UNK1 0.0389
54 H 9.8899 4.1026 22.2863 H 1 UNK1 0.0270
55 H 9.0447 2.6221 22.8523 H 1 UNK1 0.0270
56 H 11.2564 2.0891 21.9107 H 1 UNK1 0.0230
57 H 11.1963 1.7042 23.6641 H 1 UNK1 0.0230
58 H 12.0415 3.1847 23.0981 H 1 UNK1 0.0230
59 H 10.1990 6.0171 24.8039 H 1 UNK1 0.0383
60 H 11.4535 5.0155 23.9979 H 1 UNK1 0.0383
61 H 4.2260 0.5740 28.1519 H 1 UNK1 0.0815
62 H 3.0781 1.7438 28.8871 H 1 UNK1 0.0815
63 H 14.6731 10.5345 23.5803 H 0 UNK0 0.0378
64 HXT 5.6703 8.7752 31.4760 H 2 GLY2 0.2951
65 H 2.1566 0.9977 30.7141 H 1 UNK1 0.2952
66 H 16.0245 9.0518 22.5753 H 0 UNK0 0.2951
@<TRIPOS>BOND
1 1 2 1
2 1 39 1
3 2 4 1
4 2 3 2
5 5 1 1
6 5 40 1
7 5 41 1
8 6 5 1
9 6 42 1
10 6 43 1
11 7 6 1
12 7 8 2
13 9 7 am
14 9 44 1
15 10 9 1
16 10 11 1
17 10 45 1
18 11 15 am
19 11 12 2
20 13 10 1
21 13 46 1
22 13 47 1
23 14 13 1
24 15 16 1
25 15 48 1
26 16 17 1
27 16 49 1
28 16 50 1
29 17 19 2
30 17 18 1
31 20 21 1
32 21 33 1
33 22 20 ar
34 22 37 1
35 23 22 ar
36 23 38 1
37 24 23 ar
38 24 25 ar
39 25 26 ar
40 25 51 1
41 26 20 ar
42 26 52 1
43 27 24 1
44 27 28 2
45 29 27 1
46 29 30 1
47 29 53 1
48 30 31 1
49 30 54 1
50 30 55 1
51 31 56 1
52 31 57 1
53 31 58 1
54 32 29 1
55 32 14 1
56 32 59 1
57 32 60 1
58 33 34 1
59 33 61 1
60 33 62 1
61 34 36 1
62 34 35 2
63 1 63 1
64 18 64 1
65 36 65 1
66 4 66 1
11gs_ligand
Created by X-TOOL on Fri Nov 18 12:30:35 2016
66 66 0 0 0 0 0 0 0 0999 V2000
14.7090 10.7820 23.2520 N 0 3 0 4 0 4
14.6200 9.9440 24.4710 C 0 0 0 2 0 4
15.7480 8.9120 24.4560 C 0 5 0 1 0 3
16.0850 8.4010 25.5410 O 0 0 0 1 0 1
16.3130 8.6420 23.3670 O 0 0 0 1 0 1
13.2690 9.2400 24.5300 C 0 0 0 3 0 4
12.9530 8.6610 25.9060 C 0 0 0 3 0 4
11.5780 8.0220 25.9870 C 0 0 0 1 0 3
10.7970 8.0380 25.0250 O 0 0 0 1 0 1
11.2470 7.5340 27.1750 N 0 0 0 2 0 3
9.9720 6.8700 27.4160 C 0 0 0 2 0 4
9.3670 7.3930 28.7190 C 0 0 0 1 0 3
10.0850 7.8880 29.5910 O 0 0 0 1 0 1
10.2030 5.3550 27.5530 C 0 0 0 3 0 4
11.4450 4.7020 26.3760 S 0 0 0 1 0 2
8.0510 7.2770 28.8380 N 0 0 0 2 0 3
7.3820 7.6900 30.0580 C 0 0 0 3 0 4
6.9000 9.1180 30.0690 C 0 5 0 1 0 3
6.0060 9.4220 30.8870 O 0 0 0 1 0 1
7.3950 9.9270 29.2540 O 0 0 0 1 0 1
5.7920 2.7370 28.0810 C 0 0 0 1 0 3
5.1050 2.1790 29.1650 O 0 0 0 1 0 2
7.1260 2.3100 27.8760 C 0 0 0 1 0 3
7.8880 2.8040 26.8050 C 0 0 0 1 0 3
7.3230 3.7760 25.8990 C 0 0 0 1 0 3
5.9880 4.1980 26.1300 C 0 0 0 2 0 3
5.2430 3.6890 27.1990 C 0 0 0 2 0 3
8.0950 4.3720 24.7030 C 0 0 0 1 0 3
7.5850 5.1970 23.9310 O 0 0 0 1 0 1
9.6100 3.9850 24.4110 C 0 0 0 2 0 4
9.8770 3.3130 23.0520 C 0 0 0 3 0 4
11.1860 2.5160 22.9220 C 0 0 0 4 0 4
10.6730 5.0250 24.7730 C 0 0 0 3 0 4
4.0210 1.1970 29.0350 C 0 0 0 3 0 4
3.8530 0.2730 30.2430 C 0 5 0 1 0 3
4.7490 -0.5720 30.4860 O 0 0 0 1 0 1
2.8040 0.3540 30.9250 O 0 0 0 1 0 1
7.8760 1.1450 28.9840 Cl 0 0 0 1 0 1
9.5230 2.1350 26.6450 Cl 0 0 0 1 0 1
13.9667 11.4639 23.2582 H 0 0 0 1 0 1
14.6216 10.1976 22.4354 H 0 0 0 1 0 1
15.5992 11.2545 23.2333 H 0 0 0 1 0 1
14.7284 10.5851 25.3582 H 0 0 0 1 0 1
13.2699 8.4196 23.7972 H 0 0 0 1 0 1
12.4849 9.9654 24.2674 H 0 0 0 1 0 1
13.0051 9.4725 26.6467 H 0 0 0 1 0 1
13.7076 7.8972 26.1452 H 0 0 0 1 0 1
11.8946 7.6247 27.9316 H 0 0 0 1 0 1
9.2861 7.0690 26.5794 H 0 0 0 1 0 1
9.2481 4.8387 27.3750 H 0 0 0 1 0 1
10.5479 5.1456 28.5763 H 0 0 0 1 0 1
7.5156 6.9020 28.0812 H 0 0 0 1 0 1
8.0859 7.5612 30.8934 H 0 0 0 1 0 1
6.5111 7.0350 30.2080 H 0 0 0 1 0 1
5.5377 4.9275 25.4666 H 0 0 0 1 0 1
4.2263 4.0327 27.3514 H 0 0 0 1 0 1
9.7941 3.1773 25.1346 H 0 0 0 1 0 1
9.8899 4.1026 22.2863 H 0 0 0 1 0 1
9.0447 2.6221 22.8523 H 0 0 0 1 0 1
11.2564 2.0891 21.9107 H 0 0 0 1 0 1
11.1963 1.7042 23.6641 H 0 0 0 1 0 1
12.0415 3.1847 23.0981 H 0 0 0 1 0 1
10.1990 6.0171 24.8039 H 0 0 0 1 0 1
11.4535 5.0155 23.9979 H 0 0 0 1 0 1
4.2260 0.5740 28.1519 H 0 0 0 1 0 1
3.0781 1.7438 28.8871 H 0 0 0 1 0 1
2 1 1 0 0 2
6 2 1 0 0 2
2 3 1 0 0 2
3 5 2 0 0 2
3 4 2 0 0 2
7 6 1 0 0 2
8 7 1 0 0 2
10 8 1 0 0 2
8 9 2 0 0 2
11 10 1 0 0 2
14 11 1 0 0 2
11 12 1 0 0 2
12 16 1 0 0 2
12 13 2 0 0 2
16 17 1 0 0 2
17 18 1 0 0 2
18 20 2 0 0 2
18 19 2 0 0 2
15 14 1 0 0 2
27 21 4 0 0 1
23 21 4 0 0 1
21 22 1 0 0 2
22 34 1 0 0 2
34 35 1 0 0 2
35 37 2 0 0 2
35 36 2 0 0 2
24 23 4 0 0 1
25 24 4 0 0 1
28 25 1 0 0 2
25 26 4 0 0 1
26 27 4 0 0 1
30 28 1 0 0 2
28 29 2 0 0 2
33 30 1 0 0 2
30 31 1 0 0 2
31 32 1 0 0 2
23 38 1 0 0 2
24 39 1 0 0 2
33 15 1 0 0 2
1 40 1 0 0 2
1 41 1 0 0 2
1 42 1 0 0 2
2 43 1 0 0 2
6 44 1 0 0 2
6 45 1 0 0 2
7 46 1 0 0 2
7 47 1 0 0 2
10 48 1 0 0 2
11 49 1 0 0 2
14 50 1 0 0 2
14 51 1 0 0 2
16 52 1 0 0 2
17 53 1 0 0 2
17 54 1 0 0 2
26 55 1 0 0 2
27 56 1 0 0 2
30 57 1 0 0 2
31 58 1 0 0 2
31 59 1 0 0 2
32 60 1 0 0 2
32 61 1 0 0 2
32 62 1 0 0 2
33 63 1 0 0 2
33 64 1 0 0 2
34 65 1 0 0 2
34 66 1 0 0 2
M END
> <MOLECULAR_FORMULA>
C23H27N3O10SCl2
> <MOLECULAR_WEIGHT>
608.2
> <NUM_HB_ATOMS>
14
> <NUM_ROTOR>
14
> <XLOGP2>
-0.56
$$$$
This diff is collapsed.
###
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
###
@<TRIPOS>MOLECULE
1b6l_ligand
83 85 1 0 0
SMALL
GAST_HUCK
@<TRIPOS>ATOM
1 C1 6.1160 2.8190 8.8070 C.3 1 PI4 -0.0084
2 C2 4.2430 3.2310 10.4450 C.2 1 PI4 0.1784
3 O3 4.1710 4.1370 11.2750 O.2 1 PI4 -0.3969
4 C4 4.7890 3.4970 9.0560 C.3 1 PI4 0.0398
5 N5 3.8770 1.9790 10.7050 N.am 1 PI4 -0.2635
6 C6 3.3110 1.5880 12.0060 C.3 1 PI4 0.1474
7 C7 3.9670 0.3640 12.6350 C.2 1 PI4 0.2045
8 O8 3.9310 -0.7320 12.0750 O.2 1 PI4 -0.3943
9 C9 1.8140 1.3240 11.8550 C.3 1 PI4 0.0773
10 C10 1.0770 2.5020 11.2770 C.2 1 PI4 0.1780
11 O11 0.5120 3.3110 12.0060 O.2 1 PI4 -0.3970
12 N12 1.0980 2.6210 9.9530 N.am 1 PI4 -0.3007
13 N13 4.5560 0.5590 13.8100 N.am 1 PI4 -0.2774
14 C14 5.2190 -0.5330 14.5340 C.3 1 PI4 0.0809
15 C15 6.7350 -0.3200 14.5350 C.3 1 PI4 0.0015
16 C16 7.2100 0.4410 13.3290 C.ar 1 PI4 -0.0515
17 C17 7.3330 1.8230 13.3770 C.ar 1 PI4 -0.0687
18 C18 7.6760 2.5460 12.2630 C.ar 1 PI4 -0.0396
19 C19 7.4640 -0.2060 12.1200 C.ar 1 PI4 -0.0687
20 C20 7.8110 0.5160 10.9900 C.ar 1 PI4 -0.0396
21 C21 7.9150 1.8950 11.0740 C.ar 1 PI4 0.0840
22 O22 8.2220 2.6510 9.9710 O.3 1 PI4 -0.3223
23 C23 7.2420 3.5620 9.5120 C.3 1 PI4 0.0710
24 C24 4.6850 -0.6120 15.9760 C.3 1 PI4 0.1192
25 O25 5.0950 0.5410 16.7170 O.3 1 PI4 -0.3841
26 C26 5.1720 -1.8710 16.6730 C.3 1 PI4 -0.0008
27 N27 4.4230 -3.0340 16.1410 N.4 1 PI4 0.2560
28 C28 5.1850 -4.2660 16.4870 C.3 1 PI4 0.0685
29 C29 4.4110 -5.5030 16.0160 C.3 1 PI4 0.0082
30 C30 2.9920 -5.5790 16.5630 C.3 1 PI4 -0.0410
31 C31 2.2510 -4.2800 16.2880 C.3 1 PI4 -0.0121
32 C32 3.0580 -3.0800 16.7610 C.3 1 PI4 -0.0297
33 C33 6.5680 -4.2310 15.8390 C.2 1 PI4 0.2251
34 O34 6.7200 -3.7110 14.7320 O.2 1 PI4 -0.3909
35 C35 8.9620 -4.8510 16.0860 C.3 1 PI4 0.0448
36 C36 9.4410 -3.4850 15.6080 C.3 1 PI4 -0.0396
37 C37 9.8500 -5.3020 17.2420 C.3 1 PI4 -0.0396
38 C38 9.0930 -5.8660 14.9560 C.3 1 PI4 -0.0396
39 N39 7.5630 -4.7800 16.5410 N.am 1 PI4 -0.2771
40 H1 6.0710 1.7876 9.1867 H 1 PI4 0.0315
41 H2 6.3158 2.8032 7.7254 H 1 PI4 0.0315
42 H3 4.0624 3.1289 8.3167 H 1 PI4 0.0503
43 H4 4.9204 4.5821 8.9323 H 1 PI4 0.0503
44 H5 3.9897 1.2831 9.9958 H 1 PI4 0.1884
45 H6 3.4509 2.4333 12.6958 H 1 PI4 0.0826
46 H7 1.3940 1.0967 12.8459 H 1 PI4 0.0551
47 H8 1.6735 0.4591 11.1900 H 1 PI4 0.0551
48 H9 0.6256 3.3841 9.5120 H 1 PI4 0.1814
49 H10 1.5862 1.9474 9.3981 H 1 PI4 0.1814
50 H11 4.5475 1.4745 14.2123 H 1 PI4 0.1857
51 H12 4.9970 -1.4818 14.0236 H 1 PI4 0.0604
52 H13 7.2293 -1.3026 14.5493 H 1 PI4 0.0428
53 H14 7.0116 0.2428 15.4387 H 1 PI4 0.0428
54 H15 7.1546 2.3405 14.3126 H 1 PI4 0.0530
55 H16 7.7585 3.6254 12.3187 H 1 PI4 0.0525
56 H17 7.3890 -1.2860 12.0639 H 1 PI4 0.0530
57 H18 7.9990 0.0081 10.0510 H 1 PI4 0.0525
58 H19 6.8306 4.1143 10.3697 H 1 PI4 0.0612
59 H20 7.7057 4.2693 8.8087 H 1 PI4 0.0612
60 H21 3.5859 -0.6357 15.9394 H 1 PI4 0.0672
61 H22 4.7253 0.5021 17.5912 H 1 PI4 0.2101
62 H23 4.9989 -1.7842 17.7558 H 1 PI4 0.0841
63 H24 6.2471 -2.0059 16.4832 H 1 PI4 0.0841
64 H25 4.3348 -2.9568 15.1398 H 1 PI4 0.2056
65 H26 5.3060 -4.3155 17.5792 H 1 PI4 0.1099
66 H27 4.9577 -6.4002 16.3417 H 1 PI4 0.0346
67 H28 4.3596 -5.4836 14.9174 H 1 PI4 0.0346
68 H29 3.0302 -5.7523 17.6486 H 1 PI4 0.0270
69 H30 2.4598 -6.4103 16.0775 H 1 PI4 0.0270
70 H31 1.2873 -4.2966 16.8181 H 1 PI4 0.0317
71 H32 2.0730 -4.1897 15.2063 H 1 PI4 0.0317
72 H33 2.5162 -2.1610 16.4929 H 1 PI4 0.0815
73 H34 3.1673 -3.1355 17.8541 H 1 PI4 0.0815
74 H35 10.4861 -3.5595 15.2731 H 1 PI4 0.0254
75 H36 9.3715 -2.7622 16.4343 H 1 PI4 0.0254
76 H37 8.8112 -3.1476 14.7717 H 1 PI4 0.0254
77 H38 10.8950 -5.3551 16.9025 H 1 PI4 0.0254
78 H39 9.5259 -6.2947 17.5877 H 1 PI4 0.0254
79 H40 9.7694 -4.5813 18.0691 H 1 PI4 0.0254
80 H41 10.1406 -5.9114 14.6236 H 1 PI4 0.0254
81 H42 8.4540 -5.5617 14.1139 H 1 PI4 0.0254
82 H43 8.7790 -6.8572 15.3151 H 1 PI4 0.0254
83 H44 7.3433 -5.1690 17.4357 H 1 PI4 0.1859
@<TRIPOS>BOND
1 1 23 1
2 1 4 1
3 4 2 1
4 2 5 am
5 2 3 2
6 5 6 1
7 6 9 1
8 6 7 1
9 7 13 am
10 7 8 2
11 13 14 1
12 14 24 1
13 14 15 1
14 15 16 1
15 16 19 ar
16 16 17 ar
17 17 18 ar
18 18 21 ar
19 21 22 1
20 21 20 ar
21 19 20 ar
22 23 22 1
23 24 26 1
24 24 25 1
25 26 27 1
26 27 32 1
27 27 28 1
28 28 33 1
29 28 29 1
30 29 30 1
31 30 31 1
32 32 31 1
33 33 39 am
34 33 34 2
35 39 35 1
36 35 38 1
37 35 37 1
38 35 36 1
39 9 10 1
40 10 12 am
41 10 11 2
42 1 40 1
43 1 41 1
44 4 42 1
45 4 43 1
46 5 44 1
47 6 45 1
48 9 46 1
49 9 47 1
50 12 48 1
51 12 49 1
52 13 50 1
53 14 51 1
54 15 52 1
55 15 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 25 61 1
64 26 62 1
65 26 63 1
66 27 64 1
67 28 65 1
68 29 66 1
69 29 67 1
70 30 68 1
71 30 69 1
72 31 70 1
73 31 71 1
74 32 72 1
75 32 73 1
76 36 74 1
77 36 75 1
78 36 76 1
79 37 77 1