12734
  -OEChem-05062403013D

 23 22  0     0  0  0  0  0  0999 V2000
    1.1731    0.0394    0.9742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.0397    0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.0605   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908   -0.0604   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911    0.8476   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   -1.3712   -0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0909   -0.8474   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231    1.3715   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.0002    0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    0.5656   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -0.5651   -1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    0.8860   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.8760    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    0.3974    0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.3911   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -1.9216   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   -1.9160   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5812   -0.8855   -1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -1.8760    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888   -0.3975    0.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5096    1.3917   -1.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    1.9220   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602    1.9161   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12734

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.55
2 -0.55
3 0.25
4 0.25
9 0.6

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 9 cation
3 3 5 6 hydrophobe
3 4 7 8 hydrophobe

> <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>
000031BE00000001

> <PUBCHEM_MMFF94_ENERGY>
6.4924

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.412

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18411980294893742604
12932764 1 18261120616672929554
14390081 3 17458061560182584357
15310529 11 18343581832703555175
20651381 17 15719665545575923803
20653085 51 18189623730763440753
21028194 46 15430037668702153337
21040471 1 16008756800914862034
230 275 16008750186696880956
23402539 116 17968927712262802862
23552423 10 17915754088729863246
29004967 10 17274813679632473275
3248919 1 18201147759246620713

> <PUBCHEM_SHAPE_MULTIPOLES>
175.25
4.8
1.21
1.08
0
0
0.15
0
-1.24
0
-0.39
0
0
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
324.058

> <PUBCHEM_SHAPE_VOLUME>
111.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$