573598
-OEChem-12282220523D
18 18 0 0 0 0 0 0 0999 V2000
-1.0716 -0.2401 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8089 -1.4217 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0555 0.6736 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0951 -0.0794 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5042 -1.4840 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2765 2.1307 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4883 0.0384 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4920 0.3826 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0901 -2.3932 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8356 2.4394 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6716 2.6779 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 2.4403 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7294 0.6108 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7290 0.6101 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0451 -0.9021 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6981 0.9875 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1877 -0.4625 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6988 0.9894 -0.8866 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 2 0 0 0 0
3 6 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 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 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
573598
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
2 -0.57
3 -0.33
4 0.05
5 0.04
6 0.18
7 0.26
8 0.18
9 0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 2 5 cation
5 1 2 3 4 5 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <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>
0008C09E00000001
> <PUBCHEM_MMFF94_ENERGY>
5.672
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18411140259662806172
21040471 1 18410575110469929382
23552423 10 18045789991820606302
29004967 10 18334303058493033611
> <PUBCHEM_SHAPE_MULTIPOLES>
154.67
2.63
1.78
0.6
0.06
0.49
0
0.08
0
-0.11
0
0
0.02
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
312.591
> <PUBCHEM_SHAPE_VOLUME>
95.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$