18545442
  -OEChem-05251303353D

 20 21  0     0  0  0  0  0  0999 V2000
    1.5501   -0.2599    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    0.9240    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461   -2.5209    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846   -0.1641    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -1.1395    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    1.6356   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861    1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -0.6898   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400    0.6736   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433   -1.4680   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682    2.6931   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    2.8634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588   -1.4059   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -2.0324   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -1.2013    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200   -2.0361    0.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785    0.9945   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -3.1482    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3955   -2.8773   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18545442

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.31
10 -0.15
11 0.26
12 0.15
13 0.15
14 0.15
18 0.15
19 0.4
2 -0.71
20 0.4
3 -0.9
4 -0.15
6 0.1
7 -0.15
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
5 1 2 4 5 8 rings
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
011AFB2200000001

> <PUBCHEM_MMFF94_ENERGY>
28.8113

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.462

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16549205514982427540
12524768 44 18337672026381550655
16945 1 18266740366589319045
18185500 45 17906735052550223863
193761 8 18266741470432661990
21040471 1 18410855503120318593
2334 1 18410575080436904269
23552423 10 18261675973087124836
23559900 14 18270696367674247276
241688 4 18337670785067631984
2748010 2 18409728426434550573
369184 2 14979662244056451286
5084963 1 18130501946844690873
528886 8 18194678159803812745
66348 1 18337953363898280299

> <PUBCHEM_SHAPE_MULTIPOLES>
211.43
3.11
2.27
0.59
0.26
0.54
0
0.1
0
0.2
0
-0.03
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.936

> <PUBCHEM_SHAPE_VOLUME>
117.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$