20273992
-OEChem-12282220573D
21 21 0 0 0 0 0 0 0999 V2000
0.5979 -0.2500 -0.2873 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1994 0.9714 0.1704 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9451 -0.6877 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1527 0.9600 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5177 -1.0484 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6448 -0.3131 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6855 -1.0790 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0291 2.1475 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0483 -0.7006 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8884 -1.5431 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4756 0.1117 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4187 -2.1110 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7609 -0.2360 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6993 -1.4134 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 -1.8946 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8278 2.0179 0.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 2.3495 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4526 3.0322 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4139 -0.4469 1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6687 -0.1775 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1834 -1.7767 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 4 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
5 6 2 0 0 0 0
5 12 1 0 0 0 0
6 9 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
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
20273992
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
12 0.15
2 -0.57
3 0.26
4 0.01
5 -0.3
6 0.05
8 0.18
9 0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 2 4 cation
5 1 2 4 5 6 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
9
> <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>
01355B4800000002
> <PUBCHEM_MMFF94_ENERGY>
8.5025
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18342166735569186354
16945 1 18342461439039900351
20653091 64 18338243768085573889
21040471 1 17764874988656238781
23552423 10 18119532290995905095
23552449 11 18410853308360102531
2748010 2 17910685271606689055
29004967 10 18412830165863667234
369184 2 18264198119865384546
528862 383 18265608973619661040
> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
3.62
1.73
0.71
0.96
0.99
-0.02
-1.63
-0.55
-0.77
-0.08
-0.21
-0.11
-0.13
> <PUBCHEM_SHAPE_SELFOVERLAP>
350.274
> <PUBCHEM_SHAPE_VOLUME>
106.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$