1183
-OEChem-09042100303D
19 19 0 0 0 0 0 0 0999 V2000
2.2627 -0.9870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3372 1.7917 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 -0.3030 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1085 -0.2634 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3066 -0.1985 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1177 -0.9281 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1460 1.1309 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2690 1.1959 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 1.8606 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5853 -0.8912 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1371 -2.4077 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2062 -2.0095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1826 1.7848 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0279 2.9473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5530 -1.9940 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 -2.7702 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 -2.7701 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1516 -2.8203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1681 2.7496 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 10 2 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
1183
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
1
4
5
2
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.42
11 0.28
12 0.15
13 0.15
14 0.15
15 0.06
19 0.45
2 -0.53
3 -0.57
4 0.08
5 0.09
6 -0.15
7 0.08
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 acceptor
6 4 5 6 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>
5
> <PUBCHEM_CONFORMER_ID>
0000049F00000006
> <PUBCHEM_MMFF94_ENERGY>
35.4415
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12795757797509687692
13380535 76 18191300692006413042
14128692 85 18338806598012019294
161256 15 18409448076781462996
16945 1 18338516477134454757
193761 8 18266458715587748388
20201158 50 18335136513982005779
20645476 183 17391364283478971652
20645477 70 18410568509860024463
20871998 184 17841141161049831630
20871998 22 18270123387927521950
21040471 1 17546164563643828836
21501502 16 18339367361648037585
23235685 24 18192424401422048641
23402655 69 18341036511468904165
23552423 10 18334862692510136644
241688 4 18264489473055951104
2748010 2 18337665321906193605
29004967 10 18262521527825939729
528862 383 18336539520878388266
528886 8 18195241350212216041
63268167 104 18340491161690159257
7364860 26 18343019999710642946
> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.98
2.24
0.59
2.19
0.05
0
-1.59
0
-1.51
0
0.01
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
436.088
> <PUBCHEM_SHAPE_VOLUME>
118.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$