12566
 OpenBabel05082101303D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.3385    0.0005    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084    0.0003   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283   -0.0001   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    1.2083    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -1.2077   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    1.2081    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -1.2080   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -1.2078    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8062    1.2082   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2005   -1.2082    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2012    1.2077   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    2.1889    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -2.1884    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646    2.1550    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641   -2.1550    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -2.1885    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3477    2.1890   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0144   -0.8780   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0155    0.8827   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9952   -0.0072    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7448   -2.1482    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7461    2.1474   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9842   -0.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12566

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 0.14
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
23 0.15
24 0.15
25 0.15
3 -0.14
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 3 4 5 6 7 rings
6 2 8 9 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0000311600000002

>  <PUBCHEM_MMFF94_ENERGY>
47.4224

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410851066535321769
11132069 177 18410569591537161424
11401426 45 18412258446087895064
11471102 20 18410852148919366814
12032990 46 18413395328083812222
12251169 10 18409449189072309109
13380535 76 18410293605470989963
14144814 61 18410573959529360067
14325111 11 18410574002347261505
15196674 1 18410856564166845964
15219456 202 18272657796499412031
15442244 35 18123189004745565178
15536298 74 18343301470513673092
15775835 57 18334297539280716459
16945 1 18410856555434499557
17802600 8 18410849979839855221
18186145 218 18186518778455985671
18522853 276 18342174470668201312
200 152 18059848481043174191
20201158 50 18411419501066807227
20279233 1 18272093789915379559
20645477 70 18200311005049491254
21267235 1 18410583898052333167
21501502 16 18410012139215634477
23402539 116 18272925021280965341
23402655 69 18341043022032949013
23463225 33 18408322172642774628
23559900 14 18269834225449779870
2748010 2 18411135861410547357
3312278 4 18413392020631881865
4990 188 18130518465811112126
5104073 3 18410573989467544416
528886 8 18411132528748034258
53812653 166 18413665812228598120
57096353 35 18338517568103354989
69090 78 18341889693357479687
77779 3 18410858763147910012
8809292 202 18260833751528385755
9709674 26 18411706495071692783

>  <PUBCHEM_SHAPE_MULTIPOLES>
267.53
7.44
1.51
0.62
1.71
0
0
0
0
-0.35
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
580.252

>  <PUBCHEM_SHAPE_VOLUME>
135.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
