11030947
 OpenBabel01122615033D

 39 41  0  0  1  0  0  0  0  0999 V2000
    0.5234    0.7381   -0.0595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6882   -0.2610   -0.2218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7661   -0.1453    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882   -0.0904    1.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0521    1.7810    0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    1.3882   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    0.1776   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    1.4038    1.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -1.5964   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8083    1.5108   -1.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.5156   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    0.2625   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641   -0.2408    1.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373   -0.5627    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -2.8497   -0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838   -0.6379    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770    2.8061    0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    1.7996    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    0.7437   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396    2.3558   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.2655   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -0.5407   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    1.6284    2.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    1.9789    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    1.6737   -3.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.3443   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -2.3668   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -0.3243    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    0.0974   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    1.3189   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    0.6949    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758   -0.4829    2.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -1.0250    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3565   -0.4991    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731    0.0505    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0186   -1.6024    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2539   -2.7411   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -3.1189    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -3.6910   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  6  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  1  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 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>
11030947

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 -0.29
15 0.14
2 0.14
27 0.15
3 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
00A851A300000002

>  <PUBCHEM_MMFF94_ENERGY>
64.4038

>  <PUBCHEM_FEATURE_SELFOVERLAP>
21.513

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17843144522685147384
10948715 1 14620803686248718467
12138202 97 16808978996888238391
12326174 3 16810440458468997225
12423570 1 10866716233492392517
12491281 212 15482388754521800017
13024252 1 15140679146628988544
137420 1 8237334123844577245
13898156 1 17763209194127555343
141345 1 15165065146270222784
144361 1 17973426978294473998
14713566 1 17475285547254968020
14817 1 13317496285606056533
15001771 113 17907863160102210534
15219459 28 17537137178190431239
15852999 172 17539661639596899638
15881359 60 18262499434408745363
16945 1 18341036514724679746
18721546 61 17389622480771548111
19010151 120 17386586758894412792
20511035 2 17607217910746344892
22344851 12 16629420046479069402
22344851 341 16603745157380886245
23236772 104 16843854590940686289
23419403 2 13805264867935363527
241688 4 15889375869882493214
2748010 2 18193268594703398350
430814 3 16127811829597000435
5084963 1 18119514458513523906
54276843 12 18263382398090714130

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
2.99
2.18
1.81
0.71
1.06
0.12
0.23
-0.96
-0.42
0.54
-0.36
-0.68
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
662.336

>  <PUBCHEM_SHAPE_VOLUME>
170.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$