606112
  -OEChem-12282221493D

 29 31  0     0  0  0  0  0  0999 V2000
   -1.3751    2.4612    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753    1.6474    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    0.5462   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0708   -0.2867   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050    0.0239   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496    1.9098   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    0.3099    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -1.6865   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -0.2258   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -0.2230    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631   -0.5176    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    2.8735   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803   -2.4946   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -1.9089    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -0.7275   -1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505   -0.7246    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015   -0.9767    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -2.1843   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -0.0370   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.0318    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4597   -0.0804    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    2.7525    0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    2.7514   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    3.9061   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -3.5757   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303   -2.5315    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577   -0.9239   -2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572   -0.9189    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149   -1.3672    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 16  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  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 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
606112

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.31
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.31
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
6 0.17
7 0.31
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00093FA000000001

> <PUBCHEM_MMFF94_ENERGY>
60.2999

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.254

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 17906172107028965327
10989021 7 18267867357697169875
11578080 2 17387663146846009820
11582403 64 16257502439245967720
12236239 1 17676491605767331298
12553582 1 18409453617326496851
13083527 12 17764841964610371954
13140716 1 18339365283421579643
13538477 17 18187644648598549118
14115302 16 17894631486844443543
14790565 3 18051428283217126233
15375462 189 18113339712601379178
15669948 3 18335141955895343910
15848700 24 18271800259271476239
16752209 62 18262225634796932055
16945 1 18410575054914883909
17804303 29 18341896298679479859
19049666 15 17701825371430937470
19591789 44 17404879054963082441
19868273 325 18409168796485457324
20510252 161 18271806757293264080
20600515 1 18269266881528887848
20645477 70 17978503462694433831
20871998 184 18272929405841207310
20871999 31 18410019818574968620
20905425 154 18196379344895014748
21197605 99 12929991701096276514
21296965 67 18410854408056476587
21452121 199 18196361748408240801
21501502 16 18268153243653013149
21634736 98 18261400008869959716
21650355 55 18337657617035597048
22112679 90 18041849411140349660
22802520 49 17986961734646723902
23184049 29 18337950215766282667
232386 152 18335136518350813078
2334 1 18050286169997462963
23366157 5 17970627613153540844
23402539 116 18270105834237551135
23419403 2 17698119089601312785
23557571 272 18272092678310062504
23559900 14 18198905812895222622
2748010 2 18266169724797733677
43471831 8 18190739722165238843
465052 167 18116172102627741915
474 4 17169287025371872300
5902787 121 18337388348134226434
7364860 26 18053948634323360040
74978 22 18336826515057015727
77492 1 17604436197814866594
81228 2 18341059514264046057

> <PUBCHEM_SHAPE_MULTIPOLES>
339.89
6.11
2.67
0.96
1.47
1.45
0
-3.37
0
-1.35
0
0.95
-0.2
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
759.469

> <PUBCHEM_SHAPE_VOLUME>
179.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$