157009933
-OEChem-03242320003D
78 82 0 1 0 0 0 0 0999 V2000
-1.8344 0.2576 0.2623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1060 -1.6779 1.4938 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9655 0.6464 -0.8569 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9606 -0.7983 -0.2282 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5490 -1.3278 0.2863 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4825 -1.0590 -0.8394 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0824 1.7404 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7773 0.8730 -1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5060 1.5313 0.7269 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4376 0.4311 -1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1347 -1.0007 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2958 0.8939 -1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9142 -1.7185 -0.6075 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6308 -2.8736 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5566 0.2486 1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2516 1.3646 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1637 -0.6957 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7423 -3.2273 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2828 -3.5438 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8223 -1.5786 -1.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6870 -1.0740 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5474 1.6311 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0200 0.8580 0.7951 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7682 1.1400 2.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2795 2.1616 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1998 -0.1155 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5309 1.9128 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7348 -0.1644 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5761 2.0775 2.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0159 1.7305 2.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4301 0.7347 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9627 0.6218 -3.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1961 -1.4696 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 -1.5710 -1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3467 1.6805 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 2.7409 -0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 0.3220 -2.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7106 1.9310 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 2.3932 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2140 1.0773 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3169 0.6290 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0067 -1.3321 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9499 -1.8178 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1696 1.6881 -2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6516 -0.0098 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2943 -3.1234 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0724 -3.3364 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9077 0.3673 2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5702 0.0947 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9373 0.3634 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2952 -1.1639 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9663 -0.8105 2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4202 -3.7280 -1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7004 -3.6887 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0977 -3.2669 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4315 -4.6301 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3525 -2.0475 -2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7824 -2.0840 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0327 -0.5470 -2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1729 1.9834 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0050 1.5001 -1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5206 0.2206 2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4252 2.8448 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1532 2.6934 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0674 0.2354 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0693 -1.1406 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5757 1.7581 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9733 2.8209 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4039 -0.9888 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8209 3.1118 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7066 1.7741 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2668 2.0931 3.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3868 2.6383 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8333 1.0107 3.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7775 2.0165 3.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5672 1.5000 -3.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5916 -0.2649 -3.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1365 0.5534 -3.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 21 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 34 1 0 0 0 0
7 9 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 15 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 16 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
14 19 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 22 2 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 29 1 0 0 0 0
24 30 1 0 0 0 0
24 62 1 0 0 0 0
25 27 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 28 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 31 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 31 2 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
157009933
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
32
26
22
2
13
50
43
30
27
39
31
51
19
34
37
11
29
10
52
38
17
35
40
20
16
46
23
45
18
33
6
5
25
24
41
47
54
12
44
48
9
4
28
15
21
53
8
36
14
42
49
3
7
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
12 0.14
13 0.06
16 -0.28
2 -0.57
21 0.66
22 -0.3
23 0.28
26 0.14
27 0.14
28 -0.29
31 -0.28
32 0.14
60 0.15
61 0.15
69 0.15
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
3 24 29 30 hydrophobe
6 23 25 26 27 28 31 rings
6 3 4 5 6 8 10 rings
6 5 6 13 14 18 19 rings
8 3 4 7 9 11 12 15 16 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
32
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1
> <PUBCHEM_CONFORMER_ID>
095BC80D00000001
> <PUBCHEM_MMFF94_ENERGY>
123.5265
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.478
> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17625003551019737249
10366900 7 17846499257653659696
10498660 4 17989201568512496418
10670039 82 17989213633629986648
10928967 22 12319440087533977621
11370993 144 15574705894316358464
11370993 70 18333725810419481931
11513181 2 17488195802709339508
11640471 11 18272368620699184355
12077114 3 17530686502568494053
12107698 1 17275385421468793664
12128747 34 16008741390430136165
121448 382 18343862242966317223
12160290 23 18048902949773300855
12422481 6 17822280250946643098
12633257 1 14273454768947578749
12655364 131 18046881846055042082
12670546 177 15698001842299176916
12788726 201 17689739853135608334
12892183 10 15936987330368281072
13103583 49 13551191091125748356
13224815 77 18410862044323595553
133893 2 18122631543982348939
13544653 18 8502366698720204242
13583140 156 17095530633496141189
13782708 43 14404897011940499180
13911987 19 18408882953875484957
14468879 13 17676766475174232437
14739800 52 17845638353329301992
14787075 74 18272642485426395643
14790565 3 17387989818259279596
14856354 85 16443925980286764762
14910302 57 14692558931874463277
14950920 106 14707492554970151932
15183329 4 18271535234784108092
15209294 21 18336830891971282996
17349148 13 18060699498284349572
17492 54 18200856440911717381
17980427 23 17697028141964277731
1813 80 8646766698798907570
20511986 3 17750217244902210512
20739085 24 17676487229527953598
20764821 26 18123745361951444512
20775438 99 15621390195943379085
21033648 144 18334299747036623911
21033648 29 18409441505582259528
21033650 10 16845303713238750866
21756936 100 18059872661297607090
21864079 5 17845106077373120065
22907989 373 16988002833169228461
22950370 63 10159691443191592541
235170 7 15410892946564725688
23559900 14 15575562319279997250
2838139 119 17489594489254185480
3380486 145 17822591472904074093
3633792 109 18338506435442648086
376196 1 17098875172412104077
4015057 19 17417814006305618504
4098825 35 16486710081497777277
469060 322 18116449205205931931
474 4 18338237055183870771
5048184 11 18408326613987228770
5171179 24 17611731319810286798
54039377 194 10303822016400095204
57527295 17 17203618055993673486
6009941 240 15791725300331198244
6034566 193 17968663838425945190
6086070 43 18200302342970399060
633830 44 18058746684055225975
6371380 46 15287307736496855120
6523845 18 18120124764623409150
6608658 132 18131069329141785664
6669772 16 17698408321283425657
6677587 24 16668468077476444023
9862522 239 18040997362226393118
9981440 41 17676482801406205993
> <PUBCHEM_SHAPE_MULTIPOLES>
646.81
11.44
3.02
2.49
6.69
2.19
-0.1
-7.83
2.94
-0.07
-0.86
-3.07
-1.19
-1.37
> <PUBCHEM_SHAPE_SELFOVERLAP>
1385.643
> <PUBCHEM_SHAPE_VOLUME>
352.6
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$