77199
-OEChem-09032120133D
21 20 0 0 0 0 0 0 0999 V2000
-0.0488 -0.8569 -1.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1619 1.6804 1.1729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1510 1.7114 -1.0620 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0042 -0.4572 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3234 -0.9904 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2839 -1.0082 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0137 1.0710 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5905 -0.5783 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5743 -0.5717 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2897 -2.0878 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4136 -0.6866 1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2535 -2.1050 0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3204 -0.7023 1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7213 0.5079 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4661 -1.0245 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 -0.9145 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4349 -1.0156 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6969 0.5152 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6057 -0.8966 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0291 -1.8289 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1584 2.6579 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 20 1 0 0 0 0
2 7 1 0 0 0 0
2 21 1 0 0 0 0
3 7 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
77199
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
12
5
11
9
10
8
7
6
16
4
14
13
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.65
20 0.4
21 0.5
3 -0.57
4 0.34
7 0.66
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
1 9 hydrophobe
3 2 3 7 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <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>
00012D8F00000001
> <PUBCHEM_MMFF94_ENERGY>
11.8542
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.595
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14321572348490004406
137420 1 13752969281777957611
20653091 64 18118702121310349987
21040471 1 17184193279938365865
29004967 10 18186803612134129682
5084963 1 17186698538773062970
5943 1 15094160746413840479
> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.64
1.64
1.06
0.06
0.82
-0.09
-1.21
0.03
-0.02
0.09
0
0.17
0.07
> <PUBCHEM_SHAPE_SELFOVERLAP>
313.966
> <PUBCHEM_SHAPE_VOLUME>
105
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$