12049113
-OEChem-12292200363D
27 28 0 1 0 0 0 0 0999 V2000
0.1724 2.0139 -0.7898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 0.2141 0.1013 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4230 -1.2106 0.6306 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2513 0.0104 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7659 -0.5474 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 -0.9128 -0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3304 -1.9346 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0778 0.9155 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4144 1.1268 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1487 0.6620 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0728 -0.3374 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0043 -1.8920 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5059 -1.2697 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 0.1036 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2397 -0.5656 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4008 -1.3682 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8195 -2.8352 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3015 -2.2545 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1977 1.9098 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6777 1.6243 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2917 0.5710 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5828 1.0009 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9149 -0.0394 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6545 1.5453 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 0.4910 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6961 -1.2208 -0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4507 -0.5132 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12049113
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
4 0.06
8 0.45
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 4 10 11 hydrophobe
7 2 3 4 5 6 7 8 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
11
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
00B7DAD900000001
> <PUBCHEM_MMFF94_ENERGY>
41.207
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17763727811528936595
13024252 1 16300600155227451864
137420 1 11794908079819835179
15557651 10 18197511627064768920
16945 1 17770760597037467426
20511035 2 17323216144224079213
21040471 1 18410293588253781819
241688 4 18411982455357250922
2748010 2 18411702067023181495
369184 2 18118378834863728082
5084963 1 18128000630906106971
528886 8 18263099750519392334
> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.54
1.72
1.22
0.16
0.12
-0.14
-0.66
-0.04
-0.29
0.31
0.27
0.04
0.07
> <PUBCHEM_SHAPE_SELFOVERLAP>
469.832
> <PUBCHEM_SHAPE_VOLUME>
130.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$