Commit 53832013 authored by jdurrant's avatar jdurrant
Browse files

Optimized python code for javascript transpilation.

parent 9399243e
COMPND *****
AUTHOR GENERATED BY OPEN BABEL 2.4.1
HETATM 1 C UNK A 0 14.620 9.944 24.471 1.00 0.00 C
HETATM 2 C UNK A 0 15.748 8.912 24.456 1.00 0.00 C
HETATM 3 O UNK A 0 16.085 8.401 25.541 1.00 0.00 O
HETATM 4 O UNK A 0 16.313 8.642 23.367 1.00 0.00 O
HETATM 5 C UNK A 0 13.269 9.240 24.530 1.00 0.00 C
HETATM 6 C UNK A 0 12.953 8.661 25.906 1.00 0.00 C
HETATM 7 C UNK A 0 11.578 8.022 25.987 1.00 0.00 C
HETATM 8 O UNK A 0 10.797 8.038 25.025 1.00 0.00 O
HETATM 9 N UNK A 1 11.247 7.534 27.175 1.00 0.00 N
HETATM 10 C UNK A 1 9.972 6.870 27.416 1.00 0.00 C
HETATM 11 C UNK A 1 9.367 7.393 28.719 1.00 0.00 C
HETATM 12 O UNK A 1 10.085 7.888 29.591 1.00 0.00 O
HETATM 13 C UNK A 1 10.203 5.355 27.553 1.00 0.00 C
HETATM 14 S UNK A 1 11.445 4.702 26.376 1.00 0.00 S
ATOM 15 N GLY A 2 8.051 7.277 28.838 1.00 0.00 N
ATOM 16 CA GLY A 2 7.382 7.690 30.058 1.00 0.00 C
ATOM 17 C GLY A 2 6.900 9.118 30.069 1.00 0.00 C
ATOM 18 OXT GLY A 2 6.006 9.422 30.887 1.00 0.00 O
ATOM 19 O GLY A 2 7.395 9.927 29.254 1.00 0.00 O
HETATM 20 C UNK A 1 5.792 2.737 28.081 1.00 0.00 C
HETATM 21 O UNK A 1 5.105 2.179 29.165 1.00 0.00 O
HETATM 22 C UNK A 1 7.126 2.310 27.876 1.00 0.00 C
HETATM 23 C UNK A 1 7.888 2.804 26.805 1.00 0.00 C
HETATM 24 C UNK A 1 7.323 3.776 25.899 1.00 0.00 C
HETATM 25 C UNK A 1 5.988 4.198 26.130 1.00 0.00 C
HETATM 26 C UNK A 1 5.243 3.689 27.199 1.00 0.00 C
HETATM 27 C UNK A 1 8.095 4.372 24.703 1.00 0.00 C
HETATM 28 O UNK A 1 7.585 5.197 23.931 1.00 0.00 O
HETATM 29 C UNK A 1 9.610 3.985 24.411 1.00 0.00 C
HETATM 30 C UNK A 1 9.877 3.313 23.052 1.00 0.00 C
HETATM 31 C UNK A 1 11.186 2.516 22.922 1.00 0.00 C
HETATM 32 C UNK A 1 10.673 5.025 24.773 1.00 0.00 C
HETATM 33 C UNK A 1 4.021 1.197 29.035 1.00 0.00 C
HETATM 34 C UNK A 1 3.853 0.273 30.243 1.00 0.00 C
HETATM 35 O UNK A 1 4.749 -0.572 30.486 1.00 0.00 O
HETATM 36 O UNK A 1 2.804 0.354 30.925 1.00 0.00 O
HETATM 37 CL UNK A 1 7.876 1.145 28.984 1.00 0.00 Cl
HETATM 38 CL UNK A 1 9.523 2.135 26.645 1.00 0.00 Cl
HETATM 39 H UNK A 0 14.728 10.585 25.358 1.00 0.00 H
HETATM 40 H UNK A 0 13.270 8.420 23.797 1.00 0.00 H
HETATM 41 H UNK A 0 12.485 9.965 24.267 1.00 0.00 H
HETATM 42 H UNK A 0 13.005 9.473 26.647 1.00 0.00 H
HETATM 43 H UNK A 0 13.708 7.897 26.145 1.00 0.00 H
HETATM 44 H UNK A 1 11.895 7.625 27.932 1.00 0.00 H
HETATM 45 H UNK A 1 9.286 7.069 26.579 1.00 0.00 H
HETATM 46 H UNK A 1 9.248 4.839 27.375 1.00 0.00 H
HETATM 47 H UNK A 1 10.548 5.146 28.576 1.00 0.00 H
ATOM 48 H GLY A 2 7.516 6.902 28.081 1.00 0.00 H
ATOM 49 HA1 GLY A 2 8.086 7.561 30.893 1.00 0.00 H
ATOM 50 HA2 GLY A 2 6.511 7.035 30.208 1.00 0.00 H
HETATM 51 H UNK A 1 5.538 4.928 25.467 1.00 0.00 H
HETATM 52 H UNK A 1 4.226 4.033 27.351 1.00 0.00 H
HETATM 53 H UNK A 1 9.794 3.177 25.135 1.00 0.00 H
HETATM 54 H UNK A 1 9.890 4.103 22.286 1.00 0.00 H
HETATM 55 H UNK A 1 9.045 2.622 22.852 1.00 0.00 H
HETATM 56 H UNK A 1 11.256 2.089 21.911 1.00 0.00 H
HETATM 57 H UNK A 1 11.196 1.704 23.664 1.00 0.00 H
HETATM 58 H UNK A 1 12.041 3.185 23.098 1.00 0.00 H
HETATM 59 H UNK A 1 10.199 6.017 24.804 1.00 0.00 H
HETATM 60 H UNK A 1 11.454 5.016 23.998 1.00 0.00 H
HETATM 61 H UNK A 1 4.226 0.574 28.152 1.00 0.00 H
HETATM 62 H UNK A 1 3.078 1.744 28.887 1.00 0.00 H
HETATM 63 H UNK A 0 14.673 10.534 23.580 1.00 0.00 H
ATOM 64 HXT GLY A 2 5.670 8.775 31.476 1.00 0.00 H
HETATM 65 H UNK A 1 2.157 0.998 30.714 1.00 0.00 H
HETATM 66 H UNK A 0 16.024 9.052 22.575 1.00 0.00 H
CONECT 1 2 39 63 5
CONECT 2 1 4 3
CONECT 3 2
CONECT 4 2 66
CONECT 5 1 40 41 6
CONECT 6 5 42 43 7
CONECT 7 6 8 9
CONECT 8 7
CONECT 9 7 44 10
CONECT 10 9 11 45 13
CONECT 11 10 15 12
CONECT 12 11
CONECT 13 10 46 47 14
CONECT 14 13 32
CONECT 15 11 16 48
CONECT 16 15 17 49 50
CONECT 17 16 19 18
CONECT 18 17 64
CONECT 19 17
CONECT 20 21 22 26
CONECT 21 20 33
CONECT 22 20 37 23
CONECT 23 22 38 24
CONECT 24 23 25 27
CONECT 25 24 26 51
CONECT 26 25 20 52
CONECT 27 24 28 29
CONECT 28 27
CONECT 29 27 30 53 32
CONECT 30 29 31 54 55
CONECT 31 30 56 57 58
CONECT 32 29 14 59 60
CONECT 33 21 34 61 62
CONECT 34 33 36 35
CONECT 35 34
CONECT 36 34 65
CONECT 37 22
CONECT 38 23
CONECT 39 1
CONECT 40 5
CONECT 41 5
CONECT 42 6
CONECT 43 6
CONECT 44 9
CONECT 45 10
CONECT 46 13
CONECT 47 13
CONECT 48 15
CONECT 49 16
CONECT 50 16
CONECT 51 25
CONECT 52 26
CONECT 53 29
CONECT 54 30
CONECT 55 30
CONECT 56 31
CONECT 57 31
CONECT 58 31
CONECT 59 32
CONECT 60 32
CONECT 61 33
CONECT 62 33
CONECT 63 1
CONECT 64 18
CONECT 65 36
CONECT 66 4
MASTER 0 0 0 0 0 0 0 0 66 0 66 0
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
$$$$
###
### 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
80 37 78 1
81 37 79 1
82 38 80 1
83 38 81 1
84 38 82 1
85 39 83 1
@<TRIPOS>SUBSTRUCTURE
1 PI4 1