13408
-OEChem-12282221513D
22 23 0 0 0 0 0 0 0999 V2000
1.1618 0.6781 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2001 0.4768 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4116 -0.9037 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8169 -0.5241 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8699 -1.5223 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2504 1.4017 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8073 1.9750 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7350 -1.3871 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2913 -0.6196 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5545 0.8989 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7955 -0.4737 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0739 -2.5847 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0759 2.4721 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9671 2.2740 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7590 1.9162 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1735 2.7013 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9371 -2.4544 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6142 -1.6580 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7069 -0.2620 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7256 -0.0360 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3933 1.5904 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8184 -0.8408 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 6 2 0 0 0 0
3 5 1 0 0 0 0
3 8 2 0 0 0 0
4 5 2 0 0 0 0
4 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 11 2 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
13408
> <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
13 0.15
17 0.15
2 -0.15
21 0.15
22 0.15
4 -0.33
5 -0.15
6 -0.15
7 0.26
8 -0.15
9 0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
5 1 2 3 4 5 rings
6 2 3 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>
0000346000000001
> <PUBCHEM_MMFF94_ENERGY>
20.5293
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.315
> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18336264557045621133
12032990 46 18340212873542577078
12897270 3 18409728473821427247
14325111 11 18410855481666470688
16945 1 18410575050419508519
193761 8 17978229688081855522
19973954 147 18410576222898159553
20201158 50 18411980226343246255
21040471 1 18194683902212010596
21501502 16 18339644550178542237
2334 1 18194402418539792365
23402655 69 18124014747343926757
23463225 33 18263360283652695314
23552423 10 18261955253288171871
23559900 14 18270403781542950686
2748010 2 18266177412330121205
369184 2 18411135857316040035
5084963 1 18273214205148848787
528886 8 18339356370800061195
53812653 166 18341325587704298096
7364860 26 18271526511136187560
> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
4.17
1.83
0.61
0.59
0.43
0
-0.17
0
0.24
0
-0.01
-0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
480.61
> <PUBCHEM_SHAPE_VOLUME>
124.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$