89908
-OEChem-12282221393D
21 21 0 0 0 0 0 0 0999 V2000
1.8690 -0.6095 0.4570 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0147 -1.9375 -0.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6994 0.0549 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4993 -0.6529 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6979 0.0282 -0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0516 -0.0289 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 1.4439 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6976 1.4173 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4988 2.1252 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0365 -1.1313 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9481 -0.7095 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4818 -1.7354 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8462 0.5143 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4908 0.6548 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6064 2.0352 0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6234 1.9625 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4998 3.2074 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9617 -0.7202 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2780 -1.7104 0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6062 -1.8314 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8625 -0.1157 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 7 2 0 0 0 0
4 5 2 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
89908
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
11
8
5
6
10
2
4
7
9
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
11 0.42
12 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
21 0.06
3 0.08
4 -0.15
5 0.09
6 0.28
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 7 8 9 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <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>
00015F3400000001
> <PUBCHEM_MMFF94_ENERGY>
30.502
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18187919560670215437
12032990 46 18410858793038893626
12138202 97 18118112568245081773
12932764 1 17750232517721376176
13024252 1 17023479537849006353
14128692 85 18336267928526590653
14911166 2 18337097965796452701
161256 15 18267295607113581768
16945 1 18265040341261210721
20281407 28 18342177769324338938
20645477 70 17976809111097140711
20871998 184 18202281372819775246
20871998 22 18340204210260770481
21061003 4 16988840558140237538
22213442 358 18340204188886160772
23552423 10 18187364350168856776
23559900 14 18269265761074725314
2748010 2 18337936995968150621
3071541 250 18263935495220723653
7364860 26 18054226814991719384
> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.45
1.91
0.65
4.22
0.45
-0.01
-3.32
-0.72
-1.08
-0.08
0.09
0
0.14
> <PUBCHEM_SHAPE_SELFOVERLAP>
439.541
> <PUBCHEM_SHAPE_VOLUME>
124.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$