27458
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.4024   -0.9174   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -0.9183    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    0.2258   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    0.2254    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664    1.4972    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    1.4969   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741    1.2566   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745    1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893   -2.0610   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -2.0615    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    2.0879   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.0858    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2106    2.0877    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    2.0851   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959    0.7022    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    2.2163    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951    0.7040   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    0.7017   -0.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    2.2160   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2954    0.7039    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623   -2.9800   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -2.9809    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
27458

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
6
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.16
2 -0.62
21 0.15
22 0.15
3 0.17
4 0.17
5 0.14
6 0.14
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00006B4200000005

>  <PUBCHEM_MMFF94_ENERGY>
20.648

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338235942660480708
12716758 59 18269840972627026656
13380535 76 18410851062081722146
16945 1 18410856555344919718
18185500 45 17475513872216826123
193761 8 18410575088958585383
20871998 184 17839470221292550934
21040471 1 18410856585520532036
23552423 10 18195523684604333501
23559900 14 18271817843817418396
241688 4 16898493408149110035
2748010 2 18410301301988704255
29004967 10 17616817634904154723
528862 383 18262512568255063481

>  <PUBCHEM_SHAPE_MULTIPOLES>
195.83
3.42
2.44
0.6
0
1.05
0
-2.43
0
0
0
0
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.424

>  <PUBCHEM_SHAPE_VOLUME>
114.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
