12304570
-OEChem-10012102493D
26 26 0 1 0 0 0 0 0999 V2000
-0.6355 -0.1507 -0.3416 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2252 -1.4579 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3524 0.9759 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1864 -1.8782 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8006 0.5527 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0389 0.2343 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1626 -0.7406 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8135 1.6592 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0167 0.3099 -1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3992 0.4954 1.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5770 -0.3150 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9276 -2.2638 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2478 -1.3463 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1669 1.3748 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1950 1.8069 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1602 -2.3287 -1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5442 -2.6510 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 -1.0061 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8405 1.2797 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7009 2.2632 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6795 2.3093 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6893 1.0523 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0979 -0.6621 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0187 0.5956 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4195 0.7730 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6981 0.4389 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 4 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 5 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12304570
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
6
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.3
18 0.15
25 0.15
26 0.15
3 0.14
4 0.14
5 -0.28
6 -0.28
7 -0.29
8 0.14
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <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>
00BBC0BA00000001
> <PUBCHEM_MMFF94_ENERGY>
8.9935
> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16950860166620800443
12932741 1 17749114340023150995
12932764 1 17822580421304368691
13380535 76 18338792429120754926
14325111 11 18409447011687511349
15775835 57 18131358500783968617
16945 1 18338520724909832042
20653085 51 16844471442718004072
20715346 28 17894356578925144569
21028194 46 18262800786446466700
21040471 1 18265899231967866366
228727 97 17703789262522836809
23235685 24 18410009983179209024
23552423 10 18270399378199028799
241688 4 17546449973174475914
2748010 2 18265625444940703438
29004967 10 18115036198929195915
3248919 1 17988922245420123391
5084963 1 18201709613967524739
63268167 104 18341609304527375465
8030462 33 17846494837820854777
> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
4.3
1.68
0.93
1.01
0.43
0.07
-1.55
-0.36
-1.25
0.06
0.78
-0.1
-0.02
> <PUBCHEM_SHAPE_SELFOVERLAP>
403.996
> <PUBCHEM_SHAPE_VOLUME>
123.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$