15557013
-OEChem-12282220573D
21 21 0 0 0 0 0 0 0999 V2000
0.6892 0.2801 0.2710 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1982 1.4044 -0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2867 -0.6638 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0940 0.0444 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4424 0.0542 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0946 1.5063 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0279 -2.1135 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8843 -0.0622 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8069 -0.4498 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4727 0.8756 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2020 -0.8658 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6480 2.4318 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3073 -2.4097 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9328 -2.6867 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7358 -2.4092 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5261 -0.8902 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9435 -0.2322 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8004 0.8563 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1315 -1.0698 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5199 0.3740 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8521 -1.0532 -1.2169 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 6 1 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 9 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
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>
15557013
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.05
12 0.15
2 -0.57
3 -0.33
4 0.26
5 0.05
6 0.04
7 0.18
9 0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 1 2 6 cation
5 1 2 3 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>
00ED619500000001
> <PUBCHEM_MMFF94_ENERGY>
3.4989
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148
> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410007706608951109
15310529 11 16588295107607378434
16714656 1 18409451401027952310
16945 1 18409163328997338331
21040471 1 18337666430197393658
21293036 1 18334858367472801510
23552423 10 18046064856768853826
2748010 2 17977378657560548619
29004967 10 16128654145914253240
369184 2 10591759840421189236
5084963 1 18202565072663430456
> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
3.44
1.64
0.73
0.71
0.38
0.04
0.17
0.79
-0.28
-0.13
0.24
0.03
0.02
> <PUBCHEM_SHAPE_SELFOVERLAP>
350.998
> <PUBCHEM_SHAPE_VOLUME>
107.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$