11387
 OpenBabel05082101303D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -0.1639   -0.6884    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639    0.6884    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    1.0728    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276   -0.1138   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277    0.1136    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -1.6402    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    1.6402    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055   -1.2403    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572   -0.5394   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571    0.5398   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773   -2.1294    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774    2.1294   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -2.7040   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6405    2.7040    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -1.9969   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9857    1.9967    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -0.7031    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5973    0.2174   -0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914   -1.4660   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922    1.4641    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987   -0.2186    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980    0.7076   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11387

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00002C7B00000001

>  <PUBCHEM_MMFF94_ENERGY>
33.7603

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338513045418850412
10967382 1 18410574015237347206
11132069 177 18341325682151295978
11471102 20 18410569574615664215
12032990 46 18410863161073355159
12897270 3 18410573972271850061
12932764 1 17131537375852232710
13380535 76 18409167727218318978
14144814 61 18410856533869985971
14325111 11 18410856516774727008
14576447 43 18128801127296267039
15536298 74 18271244924500805278
15775835 57 18344149193498699000
16945 1 18410855477308030982
17844478 74 18186528691672988969
193761 8 17906452130063974405
200 152 18202272616030214109
20201158 50 18408041818652710163
20510252 161 18273216361275529969
20588541 1 18410578413310388035
20645477 70 18339636729607969263
21501502 16 18266741281369627049
2334 1 17762337319945240581
23402539 116 18340758325434958567
23402655 69 18341038632887492085
23463225 33 18334573504252236274
23552423 10 18189619349669822059
23559900 14 18053095126276232534
2748010 2 18194401095663485175
3312278 4 18409451405539295019
528886 8 18411414046453021194
53812653 166 18271802462663435224
7364860 26 18198341758776776174
8809292 202 18187651365716904083

>  <PUBCHEM_SHAPE_MULTIPOLES>
246.95
5.61
1.64
0.62
0
0
0
0
0
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
536.751

>  <PUBCHEM_SHAPE_VOLUME>
128.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
