162512
 OpenBabel05082101313D

 30 31  0  0  1  0  0  0  0  0999 V2000
   -2.3911   -0.9385    0.4157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.1385    0.1669 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5259   -1.0614   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882    1.2592   -0.7280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4733   -0.0877   -0.7212 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7058    0.7864   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    0.8941    1.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    1.8157    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267   -1.6720    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708   -2.2348   -0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471    0.0197   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    1.3578   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -0.6846    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    1.9959   -1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265   -0.3918   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    0.2677   -2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.5937   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4792    1.4645    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.4600    2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    1.8094    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    2.8454    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641   -2.1347    1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4149   -0.9348    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -2.4696    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -2.8452   -1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -1.8968   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -2.8847   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2613    2.0300    0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346    1.8188   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6088    1.1918   -0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  1  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  6  0  0  0
  5 11  1  0  0  0  0
  5 15  1  6  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 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  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
 10 27  1  0  0  0  0
 11 12  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
M  END
>  <PUBCHEM_COMPOUND_CID>
162512

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
2
8
4
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.45
12 0.06
5 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 9 10 hydrophobe
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00027AD000000005

>  <PUBCHEM_MMFF94_ENERGY>
53.1369

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10940609724190970996
13024252 1 15077271363480559136
137420 1 14255220627252996070
14817 1 10974908465327840718
15001771 113 17764606321171557238
15557651 10 17622477207551344130
16945 1 18268422627937849166
21040471 1 18265893742704360516
21922407 69 15649846690403749608
22344851 341 18046914779357137234
23419403 2 16750651000341273536
241688 4 17543359250109431400
2748010 2 18411695525703691108
5084963 1 18115297998724033535
528886 8 18114188497018313868
68250623 7 17482008739115754086

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
2.66
2.12
1.22
1.91
0.49
0.15
-0.36
-0.06
-0.38
0.09
-0.42
0.06
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
507.904

>  <PUBCHEM_SHAPE_VOLUME>
141.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
