12570
 OpenBabel05082101303D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.5241   -1.9637   -0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5031    0.6905   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    0.8388    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182    0.3975   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3109   -0.9176   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.4565   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521   -0.4137    1.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -1.1738    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0472    1.2003    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -0.1148    0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -0.0898   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    1.6155   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    1.0447   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    1.6952    0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283    2.4861   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297   -0.5809    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898   -1.3001    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510   -0.3034    1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -2.1934    0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7230    2.0248    0.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   -0.3141    0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -2.7959   -0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12570

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
15 0.15
19 0.15
2 0.14
20 0.15
21 0.15
22 0.45
4 -0.14
5 0.08
6 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000311A00000006

>  <PUBCHEM_MMFF94_ENERGY>
20.2034

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18271529809359633289
12423570 1 10690433213348009629
15076042 46 18409443661734411400
15775835 57 18410858788991833520
16945 1 18411990160718503549
18185500 45 17830452039758844174
20645464 45 17846776351721348528
20653085 51 13614250333641616688
20871998 184 17984709067139005014
21040471 1 18339656550501835725
23552423 10 17754461479596007037
2748010 2 18121514457495675117
29004967 10 15719386282718601060
369184 2 18340197578762875569
5084963 1 17916884476898362892
54338 74 17982151624493540975

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.57
1.64
0.91
0.9
0.3
-0.05
-0.37
-1.1
-0.27
0.16
0.38
0.04
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
407.314

>  <PUBCHEM_SHAPE_VOLUME>
116.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
