7115
  -OEChem-04262421233D

 32 34  0     0  0  0  0  0  0999 V2000
    1.3950   -0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -0.0010    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    0.0001    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -0.0005    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971   -0.0013   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978   -0.0014   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -0.0002    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -0.0004    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    1.2080   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    1.2083   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -1.2081    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9346   -1.2074   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9335    1.2088   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    1.2086   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9349   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316    0.0006   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6316    0.0013   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -0.0016   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -0.0017   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    0.0004    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    0.0001    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119   -2.1586    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101    2.1584   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    2.1589   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125   -2.1591    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780   -2.1477   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4762    2.1496   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    2.1491   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4787   -2.1473    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176    0.0009   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7176    0.0019   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7115

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
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
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 1 2 5 6 7 8 rings
6 3 9 11 13 15 17 rings
6 4 10 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
00001BCB00000001

> <PUBCHEM_MMFF94_ENERGY>
63.27

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18410293631166570472
11287383 113 18410575102006478506
11315181 36 18260268568582048477
11401426 45 16588021329391468751
11796584 16 18272090482817461543
12107183 9 17618222810474218218
12236239 1 18410856559639789570
12670546 56 18334854987407613329
12916748 109 17822013098963444257
13167823 11 18410853261105360967
13288520 33 18408886244083891559
13533116 47 18411136892904727850
13760787 19 18273492385891204046
13760787 5 16630522951168107712
13862211 1 15769772442263940135
1420 363 17676212381221530843
14341114 176 18411142441374518577
15048467 5 18410573985151762948
15788980 27 17988922271126435351
15848702 151 18260267438641581582
17834072 33 18411136952448310966
17844677 252 18411426106684550801
1813 80 16732988595950245974
18222031 100 16081087091026955718
19141452 34 17968097550893024811
19489759 90 18410293605866232689
200 152 18342457040919406346
20645477 70 18340488868431213926
21641784 216 16988019252951294448
220451 1 18411144631691846954
23402539 116 18409444787142385021
23536379 177 18410855442948292818
23557571 272 18341898459148646293
23559900 14 18411133670987880056
23569914 2 17617884379964185869
23569943 247 17242726481375628898
26918003 58 18202282498101427314
29717793 49 17489314057991035132
300161 21 18408316687827171267
3004659 81 18341051835664614122
314173 85 16660363670976054189
34797466 226 18129956674940100740
351380 180 18407760347812945004
3545911 37 18410857663467646060
4072396 5 16630523986466274838
4073 2 18040722510522159578
4214541 1 18410575072052652517
42788 4 18410575084663085409
4340502 62 18413387648798734234
465052 167 17704076226256891774
5104073 3 18410575084663079827
542803 24 18410573989446470413
69090 78 17968094248395347338
7495541 125 17917709162222047737
77779 3 18410856559639796065
8272917 22 18270685268840190694
9971528 1 17676490549147335284

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
13.56
1.26
0.94
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.348

> <PUBCHEM_SHAPE_VOLUME>
182.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$