11142
 OpenBabel05082101303D

 26 26  0  0  1  0  0  0  0  0999 V2000
    0.8781   -0.0156   -0.9043 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9613   -0.4158    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -1.1509   -1.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1849   -1.2273   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1977    1.2516   -0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    0.6704    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -0.6891    1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    0.1021    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    1.2921    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666    0.1827    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558    0.1851   -1.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563   -1.3310   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726   -2.1162   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -0.9748   -2.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -1.6275    0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349   -1.9610   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    2.1871   -0.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    1.5779    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818    0.3097    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    0.9415   -0.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    0.0210    1.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1404   -0.6433    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -1.7184    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    2.2529    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -0.7110    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    1.1372    0.6786 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  5  1  0  0  0  0
  1 11  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11142

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
10 -0.3
17 0.15
24 0.15
25 0.15
26 0.15
4 0.14
5 -0.29
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00002B8600000004

>  <PUBCHEM_MMFF94_ENERGY>
21.8019

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342744000759244893
10857977 72 18341896294547893441
11031198 65 15841560677602128484
12423570 1 11379674244946030526
13024252 1 16877931737714214572
14993402 34 18342452681606722357
15076042 46 18120361073787026872
15557651 10 16773790368560623336
16945 1 18334862735486280900
18185500 45 18113897190782256762
20645464 45 17060038385783146722
20653085 51 13758064246899335714
20653091 64 17972037212882374671
20871998 184 17987240108625593359
21040471 1 18201169779696921799
21922407 69 18042942372774122834
23235685 24 18060701680127456401
2748010 2 18051423872437538117
29004967 10 15791730793398541022
369184 2 18040425586152055952
5084963 1 17917427558232846046
68250623 7 17904495347364418318

>  <PUBCHEM_SHAPE_MULTIPOLES>
205.8
3.79
1.34
1.1
0.26
0.07
-0.1
0.52
-1
0.12
0.14
-0.27
-0.26
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
408.521

>  <PUBCHEM_SHAPE_VOLUME>
121.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
