12769
-OEChem-10012102373D
22 22 0 0 0 0 0 0 0999 V2000
1.0011 2.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4589 -1.1822 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1154 0.0487 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6730 -0.0453 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9353 -1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3775 1.2325 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0166 1.1854 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2258 -2.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6096 0.1050 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1635 -0.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4517 -2.1861 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5935 2.1073 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8565 -2.5368 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8503 -2.5404 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5609 -3.3347 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0097 -0.3808 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0013 1.1268 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0109 -0.3919 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5385 -0.1161 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5888 0.7749 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5290 -0.9845 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3296 3.1476 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 22 1 0 0 0 0
2 3 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
12769
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 0.14
11 0.15
12 0.15
2 -0.14
22 0.45
3 -0.14
4 -0.14
5 -0.15
6 0.08
7 -0.15
8 0.14
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
6 2 3 4 5 6 7 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <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>
17
> <PUBCHEM_CONFORMER_ID>
000031E100000001
> <PUBCHEM_MMFF94_ENERGY>
25.7894
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17749113265985817820
161256 15 18197501718744210590
16945 1 18410856572714621511
18185500 45 18412261696924652367
193761 8 17834114139291900900
21040471 1 17906452486599260837
23402655 69 18195509434504596501
23552423 10 18045509603433711246
23559900 14 16253910175934924318
241688 4 17977950081310248571
2748010 2 18122622756220239823
29004967 10 18335707113329989259
5084963 1 18058732544980494699
528886 8 18411415154506961386
> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.22
2.26
0.61
1.43
0.07
0
-0.34
0
-1.04
0
0.01
-0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
413.627
> <PUBCHEM_SHAPE_VOLUME>
117
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$