93081
  -OEChem-12171809303D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.8454   -0.4676   -0.4250 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2007    0.5951   -0.1194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0361    0.4796    0.7382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5203   -1.9332   -0.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5366    0.2242    0.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8879   -0.1345   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    1.2936    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533    0.7002   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7338   -2.1521    0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779   -1.2458    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    1.1277   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -2.6955    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5984    2.4224    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678    0.8253    0.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    0.9605   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    1.4811   -0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    0.0926    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155   -2.3650   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724    0.3715    1.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3368   -1.0216   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.4495   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7526    0.0441   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894    1.4532   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476   -3.2005    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5132   -1.9683    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -1.5453    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675   -1.4449   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818    2.1724    0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -3.7565    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694   -2.2955    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894   -2.6292   -0.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    2.8228    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    2.9650    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977   -0.1370    0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7095    1.5917    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    0.8350    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    0.0076   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    1.7415   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580    1.0569   -2.1136 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  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93081

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.19
13 -0.3
16 0.1
17 0.1
2 -0.19
3 -0.06
32 0.15
33 0.15
4 0.09
5 0.09
6 0.09
7 -0.18
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 11 14 15 hydrophobe
6 1 2 3 6 7 8 rings
7 1 2 3 4 5 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
00016B9900000001

> <PUBCHEM_MMFF94_ENERGY>
37.5907

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.356

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18119808264093460774
12202030 40 14116929427726241045
12423570 1 8141535681429076423
12491281 212 18409733954189283936
13024252 1 13623794051752842967
13140716 1 17978793733378382451
13380535 21 18336558161131612790
13380535 76 18411409609931308234
13764800 53 18338240465350675267
14614273 12 18115014324655768639
14817 1 14563653163786941951
15309172 13 18260552194957715693
15490181 8 18340767018638961707
15534591 1 18202289073838775897
15775835 57 18201438013052510729
15906896 17 18272653458920027119
16945 1 18341897449514320339
1741750 31 18342177765082190720
18186145 218 18339645512309323564
19837323 101 18201443600794023362
20510252 161 18122342651554348618
20671657 1 18335986355224613538
21339142 36 17981876755277011751
21524375 3 18340203003327532924
22802520 49 17987819474191569414
228727 97 18130492090200916053
2334 1 18339641144480414649
23402539 116 18200295736413996820
23419403 2 15509717326779281033
23557571 272 17979924031690815284
23558518 356 18408328765449872267
23559900 14 18343024415855245908
2748010 2 18409456894486796462
276578 36 18268443355460829160
305870 269 18265613178239786504
430814 3 18336554823746617664
53812653 217 17988922305655232319
53812653 8 18272644636972551537
5706482 22 18411414007750680441
6992083 37 18040710394440399332
7364860 26 18056477240742683598
74978 22 18336830891876714284
81228 2 18048326822722493794

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
5.02
2.55
1.19
3.06
1.26
0.35
-2.91
0.08
-1.34
-0.73
-0.05
-0.3
-0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
646.285

> <PUBCHEM_SHAPE_VOLUME>
175.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$