81476
-OEChem-10111915083D
21 21 0 0 0 0 0 0 0999 V2000
-2.1320 1.7944 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 -1.2551 -0.0001 O 0 5 0 0 0 0 0 0 0 0 0 0
2.7973 0.9336 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2785 -0.2075 -0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0
0.0508 0.8184 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9167 -0.5839 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3378 0.6852 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8602 -0.3176 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1072 -1.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2812 -1.5867 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6597 2.1859 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4009 -0.7468 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5425 -2.7157 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8769 -2.4960 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2376 2.3748 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1054 2.9712 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2379 2.3727 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8390 -0.2940 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8402 -0.2944 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6910 -1.8035 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0720 1.5573 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 4 1 0 0 0 0
3 4 2 0 0 0 0
4 8 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 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
12 20 1 0 0 0 0
M CHG 2 2 -1 4 1
M END
> <PUBCHEM_COMPOUND_CID>
81476
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 -0.15
11 0.14
12 0.14
13 0.15
14 0.15
2 -0.52
21 0.45
3 -0.52
4 0.91
5 -0.14
6 -0.14
7 0.08
8 0.13
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
6 5 6 7 8 9 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <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>
3
> <PUBCHEM_CONFORMER_ID>
00013E4400000001
> <PUBCHEM_MMFF94_ENERGY>
44.7628
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453
> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266458900255030663
11206711 2 18408882923778740613
11471102 20 18410005564042808079
12032990 46 18410863139588190031
12423570 1 17245814228238559381
12524768 44 18120929770369773257
14325111 11 18410575063235812640
16945 1 18338516472739039815
193761 8 17401767917945113863
21040471 1 18338798892608516608
2334 1 18410855434363639268
23402539 116 18271511044500038599
23402655 69 18267848516514705405
23463225 33 18336264535681813834
23552423 10 17974850880138264231
23559900 14 18198905808858977966
241688 4 18338234864613204992
2748010 2 18339359656407760181
369184 2 18342455945602609866
5084963 1 18202282524071515899
528886 8 18267016150813295569
> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
4.11
2.09
0.58
0.08
0.56
0
-0.66
0
0.1
0
-0.05
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
473.413
> <PUBCHEM_SHAPE_VOLUME>
128.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$