16213731
 OpenBabel05082101323D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -1.0343   -0.1082   -0.8789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1823   -0.4574    0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -1.5342   -0.4669 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0813    0.6913   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -2.2501    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    0.1981   -0.4642 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9037   -1.0992    0.2950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6016   -0.4311   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -0.0666    1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -2.3377   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    1.9878   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    1.3958    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799    2.5861    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798   -1.4449    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685    2.8705    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    0.1279   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284   -2.2008   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -3.2726    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.8677    1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469    0.0701   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -0.9187    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -1.1206    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    0.5745   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6915   -0.7246   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982   -0.8296    2.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0193    0.0838    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    0.8673    1.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5209   -3.2165    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617   -2.5172   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    1.6234   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253    1.1855    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974    3.3242   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644    3.0727    1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.6307   -1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512   -0.6410    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770   -2.3441    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    3.1814    1.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0802    2.3870   -0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0221    3.7691   -0.5318 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 16  1  6  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  6  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  6  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  1  0  0  0
  8 22  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
  9 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  1  0  0  0  0
 12 13  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>
16213731

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.06
11 -0.28
13 0.14
15 0.14
16 0.1
17 0.1
2 -0.19
3 -0.19
4 -0.18
5 0.09
6 0.14
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
5 4 6 11 12 13 rings
7 1 3 4 5 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00F766E300000002

>  <PUBCHEM_MMFF94_ENERGY>
40.7354

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.251

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18194410995700265372
10967382 1 18338514278021333636
11086676 242 18122088445082589153
11578080 2 17271970308631035681
11680986 33 18193277626829938482
12382932 28 18194115446231900352
13027679 85 18410009940213536596
13140716 1 18337107977038301914
13380535 76 17977091693504961407
16945 1 18411705348293935950
193761 8 18194680363153852956
19591789 44 15601454426376107783
2334 1 18121781900503233566
23388829 49 18340201890994332839
23419403 2 15593202832106042790
23559900 14 15601755370524643301
2748010 2 18121786285670000678
2897 32 18409451371021391988
528886 8 18195239151210091928
53812653 166 18123469637819040856
63268167 104 18339926025297619275
7364860 26 18270115854565096462
81228 2 18048882892312276136

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.07
3.15
0.89
0.34
1.3
-0.15
-1.15
-0.02
-0.9
-0.22
0.38
-0.07
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
648.675

>  <PUBCHEM_SHAPE_VOLUME>
174.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
