79025
-OEChem-10221914423D
24 24 0 1 0 0 0 0 0999 V2000
-0.7963 -1.0834 -0.5826 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 2.3604 0.7061 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1022 1.8449 -0.3108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8396 -0.9429 -0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5453 -2.0350 1.1247 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4321 -0.6821 -0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2129 1.2445 -0.1209 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2275 0.8283 0.1841 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1906 0.0901 0.1376 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5610 -0.4949 -0.5021 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5008 -1.5606 -0.2198 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6100 0.4307 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2879 1.5719 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4050 0.7692 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2277 -0.1509 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6278 -0.3236 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7059 -2.4354 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6545 0.6350 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0048 1.2962 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 3.1142 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9628 2.6422 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7869 -1.1193 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7708 -1.2937 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0730 -1.4410 -0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 8 1 0 0 0 0
3 21 1 0 0 0 0
4 10 1 0 0 0 0
4 22 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
79025
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <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>
000134B100000001
> <PUBCHEM_MMFF94_ENERGY>
28.3635
> <PUBCHEM_FEATURE_SELFOVERLAP>
60.959
> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18340781333616857334
12423570 1 17606110925464283884
13380535 76 18122058964659041140
16945 1 18269848539968966750
18185500 45 17976824181508946090
193761 8 17547856256751155463
20645477 70 18412539921349845567
21040471 1 18194680603666675308
23235685 24 18266454502193065684
23552423 10 18335986367851007133
241688 4 17906741293338126186
2748010 2 18267591392979059214
5084963 1 18272653415648321344
528862 383 18261664977928714008
63268167 104 18342178929065670657
66348 1 18051691044803933108
> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.55
2.15
0.76
1.73
0.49
-0.08
-0.46
0.36
-0.58
-0.4
-0.05
-0.12
-0.19
> <PUBCHEM_SHAPE_SELFOVERLAP>
421.831
> <PUBCHEM_SHAPE_VOLUME>
123
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$