444294
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -2.5217    0.3747   -0.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    0.2807   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    0.5268    0.5653 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5981   -1.2183   -0.5902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0177   -0.5488    1.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627   -1.7425    0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8632   -1.1910   -1.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -0.0289   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    1.0940   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671    0.5229    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232    1.9305    1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655   -1.7945   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615   -0.8246    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -0.2257    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -1.9925    1.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0563   -2.6395    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099   -2.1082   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -0.9564   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    2.1396   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766    1.1153   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    0.6876   -2.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320    0.0303    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    1.5928    0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441    0.1597   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    2.2884    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6167    2.6304    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2875    1.9748    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  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  8  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  6  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  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
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
444294

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
3 0.06
7 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_CONFORMER_ID>
0006C78600000001

>  <PUBCHEM_MMFF94_ENERGY>
45.5789

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14165936185478467478
13024252 1 14570147291698196268
137420 1 13322906952192940891
15557651 10 18045471300793942356
16945 1 18261940895296819446
241688 4 17609785197097908136
29004967 10 17313658235677777339
369184 2 18057887029545400872
5084963 1 18189075143011579548
528886 8 17846776329882411117
68250623 7 17906746799301791106

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.05
1.72
1.53
0.04
0.03
0.01
0.43
0.36
0.02
-0.31
-0.12
0.06
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.961

>  <PUBCHEM_SHAPE_VOLUME>
131.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
