61670
 OpenBabel05082101303D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.9758   -1.4216    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    1.2660   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -0.4649    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3181   -0.8116    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3878    0.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    0.1609    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    1.8600   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -2.2504   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    1.5025    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -1.0308    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6103    0.2939   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -0.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    2.9163   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -2.7554   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.7576    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8208   -2.3647    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325    2.2702    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -1.8211    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    0.6192   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61670

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 0.16
11 0.16
12 0.15
13 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
3 0.31
4 -0.14
5 0.31
6 -0.15
7 -0.15
8 0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 1 2 3 5 10 11 rings
6 3 4 5 6 7 9 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>
0000F0E600000001

>  <PUBCHEM_MMFF94_ENERGY>
33.6245

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.339

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11225821717765499449
12524768 44 18341055124865576135
12897270 3 18339079392738453478
16945 1 18410575063241100388
18185500 45 18266741461842727455
193761 8 18194402423135738821
19973954 147 18410577305335270268
20871998 184 18201441410503387367
21040471 1 18338798884097852704
23552423 10 18260832652100757476
23559900 14 18271251500776211446
241688 4 18266176321556179793
2748010 2 18195243540613706557
369184 2 18410290276797099337
5084963 1 17986383387156236601
528886 8 18411414020630288002
66348 1 18339359781004068127

>  <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.38
2.16
0.6
1.03
0.35
0
0.19
0
-0.86
0
-0.02
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
475.352

>  <PUBCHEM_SHAPE_VOLUME>
116.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
