14109421
 OpenBabel01122615033D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -1.1688    0.2815   -0.0811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4231   -0.9594    0.5822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1366    1.4797    0.0510 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9624   -0.3933    1.0324 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6292    1.0775    1.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -0.1854   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204   -2.0677   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317    1.5931   -1.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753   -1.7050   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168    0.6072    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0696   -0.3990   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -1.5389    1.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151    0.3573   -1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763    2.8672    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2407   -1.0148    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -0.8841    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.1684    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226    1.6905    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    0.0881   -2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563    0.2257   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -3.0711   -0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046   -2.1088   -1.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039    2.4294   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637    1.8750   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804   -2.1820   -2.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5292   -2.0218   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844    0.9023    1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344    1.4273    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -0.2454    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377   -2.3716    2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240   -0.7983    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -1.9344    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596    0.6762   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516   -0.3134   -2.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    3.6468    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3961    3.1138   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    2.9384    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314   -1.5468    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338   -1.0031   -0.5210 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  6  1  0  0  0  0
  1 10  1  1  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  1  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 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>
14109421

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 -0.28
13 0.14
15 -0.3
38 0.15
39 0.15
4 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 2 6 7 9 rings
8 1 2 3 4 5 8 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
00D74AED00000001

>  <PUBCHEM_MMFF94_ENERGY>
75.794

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.24

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18262515896944349589
10702982 57 17976816485012123212
10863032 1 17532681072189808333
10948715 1 17691685589205386592
12423570 1 16834934407792031309
13024252 1 18187650141793272402
13299463 15 17318731644337262894
141345 1 15255218944864573256
144361 1 17181337349877060783
14817 1 15871425376012307396
15001771 113 17982158221742889607
15076042 46 18263664886700928904
15557651 10 17988084365988417769
15881359 60 17986417553526357999
16945 1 16615339472893062802
22344851 12 9073825978876956201
23419403 2 17320417221516745584
23559900 14 17557970768423676818
241688 4 18269534157031857961
2748010 2 18198321030799901287
369184 2 17488735675840304530
430814 3 17620745090338499520
5084963 1 18041542728815981855
528886 8 17605548856015938216
535629 181 18335416868024895782
53812654 25 18413111666678597484
54276843 12 18261108517760638609

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
2.95
2.39
1.58
1.59
0.86
0.02
-0.73
-0.14
-0.67
-0.02
-0.35
-0.38
-0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
659.348

>  <PUBCHEM_SHAPE_VOLUME>
171.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$