12346045
  -OEChem-10111915033D

 36 37  0     0  0  0  0  0  0999 V2000
    0.1608    0.7077   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1608   -0.7075   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    1.3944    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -1.3943   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720    0.6958    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -0.6960   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3859    1.3945    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -1.3943   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937    0.6960    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935   -0.6957    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1089    2.8942   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -2.8942   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704   -1.4410    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752    1.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -1.4635    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    2.4784    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -2.4784   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    3.2757    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    3.3386   -0.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910    3.2965   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -3.2977    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -3.2744   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -3.3391    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695    0.8988    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155    2.3770    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884    1.6556   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -1.6587    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713   -0.8979   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -2.3755   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595    1.2377    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    1.2243   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    2.5453   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -1.2241    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033   -2.5456    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -1.2387   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  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
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12346045

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00BC62BD00000001

> <PUBCHEM_MMFF94_ENERGY>
64.4605

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17545884192927777170
10608611 8 18411979165597139368
10967382 1 18266459991076510053
11132069 177 18341607088276693680
12032990 46 18409453621763720035
12382932 28 18411701006060692961
13027679 85 18196936793211425481
13140716 1 18338522945639779721
13380535 76 18341329977018612047
14144814 61 18410292527523505802
14325111 11 18410575084721309056
14790565 3 18196382428951071657
15196674 1 18410855464438953349
15219456 202 18413108368301878766
15309172 13 18339370656103861481
15442244 35 18337670815675715298
15536298 74 18341895190867879298
16945 1 18410573985336067462
17804303 29 18340772550851926310
18186145 218 18336262345111148156
19591789 44 18194969539233544715
19868273 325 18337389469115415869
20510252 161 18343022194233430633
21029758 11 18270112552146760861
21267235 1 18410020948046352722
21501502 16 18411419514173021284
2334 1 18410856594395134343
23366157 5 18113337514601288630
23402539 116 18271235123237762591
23463225 33 18408886256377956260
23557571 272 18200042857804212060
23559900 14 18342736296168158112
2748010 2 18410576188886405495
3312278 4 18266180706812740752
335352 9 18266741277137963638
34934 24 18267295624324865542
350125 39 18265902354230216680
5104073 3 18410855460333878096
528886 8 18339073796580676665
54173680 148 18409731802279131019
69090 78 18340481184074831607
7364860 26 18342458141095626702
8809292 202 18335707108898066738
9709674 26 18412830200608741982

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
6.11
2.86
0.62
2.31
0
0
0
0
-0.94
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
712.037

> <PUBCHEM_SHAPE_VOLUME>
176.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$