31423
  -OEChem-05102419113D

 26 29  0     0  0  0  0  0  0999 V2000
   -0.7085    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7085    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154   -1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178    1.2084   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    3.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2203    3.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -3.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -3.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829    2.1380    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    2.1382   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3827   -2.1382   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -2.1380    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5989    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.0001    0.0000 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  5  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31423

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
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
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
6 1 2 3 4 7 8 rings
6 1 2 5 6 9 10 rings
6 1 3 5 11 13 15 rings
6 2 4 6 12 14 16 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>
00007ABF00000001

> <PUBCHEM_MMFF94_ENERGY>
55.2043

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575097558614759
11132069 177 18412257324748074536
11471102 20 18410288108360808925
11680986 33 18050004694746361457
12382932 28 18411699872189235872
13140716 1 18410856516690117072
13221675 6 18410575088958091686
13380535 76 18410572889935173923
13897977 150 18338514145135849245
14614273 12 18116146662860954381
14790565 3 18338538385642065892
15196674 1 18410575088958046212
15536298 74 18344145895343584774
16945 1 18410855464423129094
193761 8 17762336911923347460
19591789 44 18410579482710181158
20510252 161 18272369737506869208
20588541 1 18410858758663051628
20905425 154 18053102826519293030
21267235 1 18410583880756458406
21501502 16 18410856533869998792
22721475 48 18410578383198111653
2334 1 18410856589704560647
23402539 116 18342446050293437222
23419403 2 16041881920678951465
23463225 33 18408039598186104160
23559900 14 18270688679624706332
238 59 17757224337958452469
2748010 2 18410856572524691567
2897 32 18337111163755913468
335352 9 18050568447716229566
5104073 3 18410575084663079912
528886 8 18411414020704199522
53812653 166 18341891909112127168
589210 1 17689999354742484833
8809292 202 18333455347707503714

> <PUBCHEM_SHAPE_MULTIPOLES>
329.27
4.83
2.83
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.543

> <PUBCHEM_SHAPE_VOLUME>
150.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$