15560330
-OEChem-10012103003D
42 43 0 1 0 0 0 0 0999 V2000
-1.4780 -2.4884 -0.7285 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8202 1.1991 0.0467 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5783 -0.2941 -0.3368 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7417 -1.2699 -0.0056 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8105 -0.7883 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3140 2.0382 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1804 1.6558 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9351 0.0806 -0.4712 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0692 -0.7111 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7134 1.5732 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3404 0.7350 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8072 1.4882 1.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8644 -1.6791 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2749 -0.3625 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2406 -0.8651 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5915 -0.3117 1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5205 -0.3132 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 -1.8253 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 -0.8064 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1976 3.0999 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2377 1.9766 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1179 1.6888 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4086 2.6790 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9080 -0.0523 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9071 -1.3455 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 -0.7781 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4563 2.1637 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8683 1.8115 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5458 0.7967 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2509 1.0806 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0535 1.0472 2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 2.5692 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7036 1.1355 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9328 -2.1171 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1535 -0.8613 2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6224 -2.4642 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2356 -3.0848 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8231 -1.7330 -1.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4506 -0.0831 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1949 -1.1700 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5655 -0.6360 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8970 0.0506 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 37 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 12 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
15560330
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
14 -0.28
15 0.14
16 -0.3
37 0.4
4 0.28
41 0.15
42 0.15
8 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
6 2 3 4 7 9 11 rings
6 2 3 5 6 8 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <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>
00ED6E8A00000001
> <PUBCHEM_MMFF94_ENERGY>
49.0542
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.312
> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334855043173473425
11132069 177 18340760464518543208
11315181 36 18201440230236375370
12592029 89 17969223322435840385
12715332 25 18272087223580362039
13024252 1 15357707370343191817
13083527 12 17050732299290332582
13140716 1 18336265742377733217
13296908 3 18336267946022860434
14115302 16 18409733966905549765
14144814 61 18261390022991920538
14713566 1 18341327812449871601
14817 1 16667175076948937865
14993402 34 18334575694226861877
15536298 74 18341331192979828844
15669948 3 18334573538496118510
15775835 57 18042407941181974668
16752209 62 18409443657191524151
16945 1 18409442570765225853
17804303 29 18413109454860260308
18981168 100 11815356878640779576
200 152 17561076982174078468
20510252 161 18130221562663456400
20645476 183 17458357320199461502
21296965 67 18265899236057345779
21501502 16 18265613367323894589
22802520 49 18117560841194146393
232386 152 18408045125919823260
2334 1 18191870243356229692
23402539 116 18200300040013269557
23419403 2 17259843927631262188
23463225 33 18334010575567975140
23557571 272 18130217272439364578
23559900 14 18272084960348575806
2748010 2 18265049317700518508
559249 180 17972594386711905562
69090 78 18342166761497057295
7364860 26 18197498639485131668
74978 22 18040719207433462252
75552 356 18412825776438511892
81228 2 18338242544310350032
8809292 202 18261116291609259427
9709674 26 18339921614535063398
> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.96
2.18
1.19
4.69
0.04
-0.45
1.44
0.56
-1.17
0.07
0.19
0.11
0.12
> <PUBCHEM_SHAPE_SELFOVERLAP>
657.876
> <PUBCHEM_SHAPE_VOLUME>
187.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$