119831
-OEChem-03262312453D
40 42 0 1 0 0 0 0 0999 V2000
1.7191 -1.4021 1.6981 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7832 -0.5968 -0.3456 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6545 0.5424 0.7220 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4767 1.4897 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1503 0.6404 -0.9313 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0616 -0.0255 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2956 -0.7860 -0.5951 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0715 1.1105 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 -1.8714 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8723 0.6056 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0838 -0.4747 -0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4975 -1.6327 0.3069 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4482 1.8954 1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0418 2.8146 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9686 -1.8403 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3816 -0.4690 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3610 0.1244 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6606 1.2850 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 0.7018 -2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 -0.8026 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4885 -1.0572 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1227 2.1953 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 0.6964 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1163 -2.6102 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4504 -2.3140 0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9466 0.5878 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 1.2659 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0341 -2.5578 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9386 2.5123 2.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8688 1.0402 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2862 2.4777 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 3.3660 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 2.6628 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 3.4744 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0532 -1.8332 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6135 -2.8444 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7798 -1.6703 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 -1.2728 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8083 0.3401 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4258 -2.1947 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 40 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
119831
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
6
5
4
3
7
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 -0.28
12 0.42
16 -0.3
38 0.15
39 0.15
40 0.4
5 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 4 13 14 hydrophobe
5 2 3 7 8 10 rings
8 2 3 4 5 6 9 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5
> <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>
0001D41700000002
> <PUBCHEM_MMFF94_ENERGY>
70.3713
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.432
> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18343872121085084252
11132069 177 18272089336413932658
11578080 2 17969758857492094964
12382932 28 18339640018988226979
12423570 1 14323007906827810468
13024252 1 17750533805239558332
13132413 78 18339654359963266621
13140716 1 18413389834572870537
13172582 1 18128553582265392409
144361 1 17989490735712395600
14817 1 11144581732635500732
15001771 113 18340214067384865963
15076042 46 17621600510479718370
15375462 189 18188217524010668091
15490181 8 17617372226582354996
15557651 10 16484712148895724070
15775835 57 18336838493667881453
16945 1 18192434069393094308
19868273 325 18341618057602010092
20511035 2 17987523786899271773
20653091 64 18339931522787257793
22112679 90 18339074891565572826
22344851 341 18268985573612173163
22802520 49 17557731082555369510
2334 1 18340768268373997245
23419403 2 16187967309375671697
23552423 10 18266178516537714341
23559900 14 18271531897515566718
241688 4 18411425020057656128
2748010 2 18340760546101868437
5084963 1 18197791087875956085
528886 8 18335986380524730543
63268167 104 18335986367750637383
7364860 26 17986673872837372480
> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
3.89
2.42
1.26
0.6
0.85
-0.12
-1.31
0.2
-0.04
-0.42
-0.41
0.05
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
690.638
> <PUBCHEM_SHAPE_VOLUME>
185.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$