530422
-OEChem-10201916073D
26 27 0 1 0 0 0 0 0999 V2000
1.6162 -0.1721 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5584 -0.5988 0.8496 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8276 0.8689 0.6001 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7253 -1.2013 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4076 -0.3347 -1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0373 -0.3672 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2422 1.6112 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8992 -0.1973 0.3576 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5018 1.1597 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0786 -0.7684 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8597 -1.0047 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3220 1.4207 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9871 -2.0472 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5984 -1.6410 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 0.3488 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6641 -1.3554 -1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3898 -0.1411 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3800 -1.3734 0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6879 0.3573 -0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1805 -0.2447 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 2.5932 -0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2279 -0.0509 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2570 1.7902 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8247 -0.9078 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3827 -1.7390 -0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9456 -0.1003 -0.3799 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 5 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 11 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 13 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 2 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 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>
530422
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
4
5
2
8
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
11 0.1
12 0.1
2 -0.19
21 0.15
23 0.15
3 -0.06
4 0.09
5 0.09
6 0.09
7 -0.19
8 0.14
9 -0.29
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 5 6 hydrophobe
7 1 2 3 4 7 8 9 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3
> <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>
000817F600000001
> <PUBCHEM_MMFF94_ENERGY>
25.0036
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11184649349285090144
12716758 59 18124321497532630606
12897270 3 18334292067645388127
137420 1 13221425649801754072
16945 1 18259993668815094274
18185500 45 18041277664729746769
20653085 51 14996577212627068614
21040471 1 17904481801006249441
23402539 116 18341317942456789359
23552423 10 17969787362883901082
2748010 2 17974853079362109851
29004967 10 16917069923604492538
369184 2 18339922619573124536
5084963 1 18411133649497186649
> <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.69
1.36
1.04
0.4
0.39
0.33
-1
0.34
0.41
-0.04
-0.36
-0.13
0.04
> <PUBCHEM_SHAPE_SELFOVERLAP>
422.098
> <PUBCHEM_SHAPE_VOLUME>
120.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$