15910
  -OEChem-09292112463D

 14 14  0     0  0  0  0  0  0999 V2000
   -0.0004   -2.8737    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7252    1.8227   -0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    1.8228   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4032    0.0021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -1.7306    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497   -1.7311    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080   -0.4319   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080   -0.4321    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -1.1294   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.9628    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078    0.9629   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    1.6604   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -1.1532    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  3  0  0  0  0
  6 14  3  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15910

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.18
10 0.18
11 0.18
12 0.18
13 0.48
14 0.48
2 -0.18
3 -0.18
4 -0.18
5 -0.56
6 -0.56
7 0.07
8 0.07
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 acceptor
1 6 acceptor
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00003E2600000001

> <PUBCHEM_MMFF94_ENERGY>
31.2058

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122625221457647013
12423570 1 12325970035535055896
13140716 1 18411139091178695792
13380535 76 18051688837454727431
14817 1 11439504956066126721
16945 1 18410856568229925538
193761 8 18410573985151769445
20588541 1 18120656000443085274
20871998 184 18201434714612417182
21501502 16 18410579487004758701
2334 1 18410856593999722829
23463225 33 18409731746391327850
23526114 1 18410575093269026228
23552423 10 18333450932517747606
23559900 14 18126281944752517686
241688 4 18410575054598451136
2748010 2 18410852161593466940
54173680 148 18266179435333739483
7364860 26 18196372747888148504

> <PUBCHEM_SHAPE_MULTIPOLES>
285.63
4.37
3.66
0.62
0
1.03
0
-1.31
0
0
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.837

> <PUBCHEM_SHAPE_VOLUME>
162.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$