11870244
 OpenBabel05082101313D

 27 29  0  0  1  0  0  0  0  0999 V2000
   -1.8324   -1.1153   -0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -0.3743    0.8931 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2537   -0.4793   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679   -0.0358    0.2558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2388    1.0793   -0.0658 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8584    0.8734    1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752    1.2932   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    1.6853   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669   -0.6869    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -1.1747    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745   -1.0648   -1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -1.2037    1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2087    1.5578   -0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    0.6668    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    1.6651    1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    2.0524    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    1.3078   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766    1.4323   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    2.7798   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746   -1.3431    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906   -0.1479    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344   -1.0203   -0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -0.8307    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -2.2553    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -2.1429   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0044   -0.6438   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -0.9383   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  1  1  6  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  6  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11870244

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
2 0.08
20 0.1
21 0.1
4 -0.02
7 0.09
9 -0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 10 11 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00B5202400000001

>  <PUBCHEM_MMFF94_ENERGY>
41.0252

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 16666543815482527372
12138202 97 17830163619856998014
12423570 1 10921652425662099064
12716758 59 17758107099618987426
13024252 1 15794298050202349874
137420 1 12400495870105785480
14128692 85 18341061782296922046
16945 1 18264486372179175440
21040471 1 17626667459218071256
21061003 4 17560231415220710098
23552423 10 17822013068956552498
241688 4 18187364290060498305
2748010 2 18261383447180913989
29004967 10 18188495781940582528
369184 2 18044376011604217594
5084963 1 18340761645423501267
68250623 7 18260549987618812708

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.77
1.6
1.26
0.53
0.43
0.03
-1.22
-0.31
-0.03
0.31
-0.24
0.01
0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
468.737

>  <PUBCHEM_SHAPE_VOLUME>
125.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
