9149
  -OEChem-04262412293D

 23 25  0     0  0  0  0  0  0999 V2000
    0.0113   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -1.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942    0.9878    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -1.8231   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3725    0.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    0.5977    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991   -2.3402    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451    2.3434    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713   -0.5990    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972    1.7521   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -1.9523    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    2.7218   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -2.4406   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -2.4416    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672    1.3731    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8092   -0.9607    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508   -3.3985    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105    3.1159    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -0.3205    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367    2.0735   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193   -2.7048    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    3.7751   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9149

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
10 -0.15
11 -0.15
12 -0.15
13 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.14
20 0.15
21 0.15
22 0.15
23 0.15
3 0.03
4 0.28
6 -0.18
7 -0.29
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 1 2 3 4 6 7 rings
6 1 2 5 8 10 12 rings
6 1 3 5 9 11 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>
000023BD00000001

> <PUBCHEM_MMFF94_ENERGY>
35.0453

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.296

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338517542206989031
12423570 1 12468621859465421361
12524768 44 18409165549600951315
13140716 1 18410855507378083786
13380535 76 17690837182645106602
16945 1 18338517430522047559
193761 8 18338516339642831717
22802520 49 17194046591961477638
2334 1 18194401323296758118
23552423 10 18337391668233545543
23559900 14 16398590525909256342
241688 4 18194683670157111472
2748010 2 18266177408003505388
2897 32 17977948208810080237
528886 8 17042603687130035417
54173680 148 17689156712234947395
66348 1 18411139121259063371
7364860 26 18270402818351638824

> <PUBCHEM_SHAPE_MULTIPOLES>
267.53
3.19
3.14
0.62
0.9
0.78
0
-0.86
0
-0.76
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.043

> <PUBCHEM_SHAPE_VOLUME>
129.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$