1201530
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
    2.7418   -0.8420    0.1260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198    0.0026    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8525   -0.9993   -0.7370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4376    1.0304   -0.3427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7199    0.2478   -1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -1.5957   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    0.8471    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   -0.5814    0.4237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8992    0.3238    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0793   -0.3440    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982    1.9108    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510   -1.7587   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    2.0704   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    0.5399   -2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    0.2174   -2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -1.9276   -1.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -2.5014    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941   -0.7647    1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5031   -0.5348    0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482    1.1701    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    0.5914   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996    0.3686    2.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -0.2976    2.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7312   -1.3715    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    1.8226    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    2.9012   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856   -0.3739    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  1  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  1  0  0  0
  9 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
M  END
>  <PUBCHEM_COMPOUND_CID>
1201530

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 -0.3
25 0.15
26 0.15
27 0.4
4 0.12
7 -0.25
8 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 9 10 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>
0012557A00000002

>  <PUBCHEM_MMFF94_ENERGY>
48.3971

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18057329606756018653
12423570 1 14726872873064071765
13024252 1 17023749992050340174
15557651 10 17605261900629134159
16945 1 18337948987516425303
19837323 101 15551113776029190473
21040471 1 18197779014464456572
21922407 69 18057041521803443040
2748010 2 18337669848812045742
29004967 10 18337954463373036882
369184 2 15482373305677585550
5084963 1 17489035867988955593
528862 383 18409447028935971848
528886 8 18341879788598262698
68250623 7 18339641273371891463

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.92
1.55
1.26
0.03
0.12
-0.04
0.32
-0.5
-0.83
0.1
0.51
-0.08
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
463.392

>  <PUBCHEM_SHAPE_VOLUME>
127.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
