12602975
  -OEChem-04192417433D

 14 13  0     0  0  0  0  0  0999 V2000
   -1.8847   -0.5910   -0.3919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797    0.1290    0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    0.9205   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    0.4531   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -0.9117    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -0.5661    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    0.8234    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320    1.9240   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    1.0978   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   -0.8446    1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -1.6120    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842   -1.3520   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015   -1.2488   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    0.0604   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12602975

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.99
13 0.36
14 0.36
2 0.41
3 -0.29
4 -0.29
5 0.14
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00C04E5F00000002

> <PUBCHEM_MMFF94_ENERGY>
2.5602

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9583512109966949024
24536 1 17458636634828695216
29004967 10 18187372063882511424
5943 1 8643398667160714624

> <PUBCHEM_SHAPE_MULTIPOLES>
97.92
2.34
1.05
0.72
0.18
0.01
-0.04
-0.76
0.12
-0.18
0.03
0.1
-0.01
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
167.289

> <PUBCHEM_SHAPE_VOLUME>
65.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$