3013625
  -OEChem-06042102433D

 24 24  0     1  0  0  0  0  0999 V2000
   -2.2840   -1.9978    0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131   -1.4011    0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939   -0.9845   -1.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    0.4677    0.1383 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543   -0.3966   -0.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -0.0505    0.6902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9207    1.1714    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    2.0987   -0.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    1.8471   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -0.2358    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5657   -1.0356   -0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    0.5170   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -0.5504    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    1.6503    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    0.9446    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856    1.8068   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    3.1483   -0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    1.9808   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    2.4978    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7937    1.3950    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    0.8252   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6515   -2.6523   -0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6144    0.0706   -0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -1.1838   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  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
 10 12  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3013625

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.57
11 0.66
12 0.33
2 -0.57
22 0.5
23 0.36
24 0.36
3 -0.57
4 -0.66
5 -0.99
6 0.36
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 cation
1 5 donor
3 1 3 11 anion
5 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
002DFBF900000001

> <PUBCHEM_MMFF94_ENERGY>
22.0005

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17401198976459606237
12423570 1 10083194931881510181
12897270 3 18336260223639968262
12932764 1 18411422770127587960
13024252 1 17022910020974907505
13380535 21 18197511640197727018
14128692 85 18126006202512044597
14993402 34 18338795616018364581
16945 1 17181935450027695721
18185500 45 18196933494470515015
20871998 184 18201726141049172215
21040471 1 18123746457014409456
23552423 10 18261677085578892268
241688 4 18337390559984543761
2748010 2 18193830681210130841
369184 2 14634876335794370648
6333449 129 18342173323985851104

> <PUBCHEM_SHAPE_MULTIPOLES>
219.38
3.93
2.05
0.91
3.98
0.2
-0.16
-0.68
0.04
-1.37
-0.13
-0.36
-0.12
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.134

> <PUBCHEM_SHAPE_VOLUME>
128.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
