14284
  -OEChem-05032421413D

 19 19  0     0  0  0  0  0  0999 V2000
   -1.7050   -0.0015   -0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999    0.0009    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2953   -0.0006   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   -1.1789    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    1.1798   -0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035   -1.1834   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    1.1828    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1297   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.1307    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -0.9294    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956   -1.6305    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   -1.9242   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    1.9150    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741    0.9309   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    1.6434   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0892   -2.1315   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    2.1304    0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   -2.0238   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    2.0255    0.3731 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  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14284

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.84
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
3 0.1
4 0.37
5 0.37
6 -0.15
7 -0.15
8 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 2 acceptor
6 2 3 6 7 8 9 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>
000037CC00000002

> <PUBCHEM_MMFF94_ENERGY>
37.0599

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336822099582527507
12897270 3 18410572907309884277
14325111 11 18410855494593583592
16945 1 18412825789344499718
19973954 147 18409168822382101981
21040471 1 18268707384601974180
23402655 69 18198327491116965485
23552423 10 18260271836630154598
2748010 2 18412262835111974508
29004967 10 18341897380926770978
5084963 1 18269840963620133433

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
3.61
1.55
0.66
0.93
0
0
0
0
0.11
0
0.08
0
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
354.358

> <PUBCHEM_SHAPE_VOLUME>
102.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$