312693
-OEChem-12282221173D
21 22 0 0 0 0 0 0 0999 V2000
1.1548 0.7090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 -1.4938 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2038 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3626 -0.8611 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7458 -0.5236 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2747 1.4165 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8354 1.9844 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6597 -1.4014 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2138 -0.6913 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5585 0.8614 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7497 -0.5222 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1340 2.4912 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6778 1.9401 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1854 2.1823 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1550 2.7742 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8189 -2.4750 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4776 -1.7483 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6734 -0.1474 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6475 -0.3338 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4235 1.5201 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7598 -0.9239 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 4 1 0 0 0 0
2 5 2 0 0 0 0
3 4 1 0 0 0 0
3 6 2 0 0 0 0
4 8 2 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 11 2 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
312693
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 0.05
10 -0.15
11 -0.15
12 0.15
16 0.15
2 -0.57
20 0.15
21 0.15
3 -0.15
4 0.23
5 0.01
6 -0.15
7 0.26
8 -0.15
9 0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 2 5 cation
5 1 2 3 4 5 rings
6 3 4 6 8 10 11 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>
1
> <PUBCHEM_CONFORMER_ID>
0004C57500000001
> <PUBCHEM_MMFF94_ENERGY>
19.1788
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.33
> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336264552782328341
12032990 46 18340212873537295830
12423570 1 8167259971426149857
12897270 3 18409728482406093581
12932764 1 17458617908860767097
14128692 85 18413392046486049054
14325111 11 18410575110485877056
16945 1 18410575046140345991
193761 8 18050567649047659778
19973954 147 18410576222898179041
20201158 50 18411980226364351767
21040471 1 18194401319102102048
21501502 16 18339644545888869173
23402655 69 18051675674055465365
23463225 33 18263360283642152298
23552423 10 18261673786901369822
23559900 14 18270403772942505566
2748010 2 18265897032564809277
369184 2 18411980282251401275
5084963 1 18273213101368601491
528886 8 18339355262798706115
7364860 26 18271245036164758144
> <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.12
1.81
0.6
0.64
0.44
0
-0.26
0
0.27
0
-0.02
0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
469.487
> <PUBCHEM_SHAPE_VOLUME>
122.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$