22227
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
    1.4783    2.0386    0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -0.3311   -0.8946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3208   -1.6706   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4441   -0.3438    0.5041 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1659   -1.5291   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    0.8222   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    0.9427   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -0.0333    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270   -0.2729    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7153    1.2193    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -0.8420    1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789   -0.4305   -1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -2.1199   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090   -2.4503   -0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -0.4505    1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -2.4627    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -1.4104   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6346    1.7821   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    0.6401   -2.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -1.2026    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -0.0999   -0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250    0.5467    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0869    2.1102    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801    1.2779   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    1.2519    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996   -0.5828    2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3016   -1.7384    1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  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  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 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>
22227

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
14
11
5
8
2
6
9
7
3
10
12
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 -0.3
2 0.14
26 0.15
27 0.15
4 0.06
6 0.06
7 0.45
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
000056D30000000E

>  <PUBCHEM_MMFF94_ENERGY>
24.2376

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9975328026242868719
13024252 1 16371827574868177478
14128692 85 12973901298427883499
15775835 57 18059018426678261633
16945 1 18411985753913298271
18185500 45 17257925425785057870
19837323 101 14692304970642990243
20511035 2 18261116308899917981
20653085 51 13901643968496489322
20653091 64 17460058324980443585
21040471 1 18202284731473702958
21922407 69 18054219101256374683
241688 4 17259635746265851825
2748010 2 17980471261747013060
29004967 10 18335702693856192290
430814 3 17414750775093952001
5084963 1 17561092427013650767

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.44
1.74
1.19
0.04
0.2
0.04
0.5
1.4
0.24
-0.21
-0.22
-0.2
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.881

>  <PUBCHEM_SHAPE_VOLUME>
130.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
