439570
 OpenBabel05082101313D

 25 25  0  0  1  0  0  0  0  0999 V2000
    2.0672    1.8889    0.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -0.0840   -0.3543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1409    1.0030    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -1.4705    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    0.0192   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    0.8900    0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235   -1.5332   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408   -0.4695   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    1.3234   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -0.5708   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711   -0.9964    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631    0.0594   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    0.9524    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455    1.9972    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -2.2262   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -1.7603    1.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -2.5281   -0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206    2.1183    0.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750    1.6173   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238    1.2577   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -1.6086   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135   -0.1599    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799   -0.0150   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -0.8783    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -1.9663    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  6  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
439570

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 -0.3
17 0.15
2 0.14
24 0.15
25 0.15
3 0.06
4 0.14
5 -0.28
6 0.49
7 -0.29
8 -0.12
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0006B51200000003

>  <PUBCHEM_MMFF94_ENERGY>
15.4935

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408600370691690517
12032990 46 18341339890172584710
12897270 3 18409446964463918133
12932764 1 17385716972398558569
13380535 21 18122637312043792838
14325111 11 18410292544666529549
15219456 202 18409165541005878393
15775835 57 18114747031739975983
16945 1 18341050731055957934
17844478 74 18188501267062212379
193761 8 17835801172528860598
19973954 147 18409449185125761277
20201158 50 18338796715244954239
21028194 46 18409733996954210443
21040471 1 18267862976709260640
21501502 16 18125157383936234182
23235685 24 18412257316226744014
23402655 69 18125142863390499597
23552423 10 18407759248453895287
23559900 14 18342179934969129046
2748010 2 18339358677149993836
5084963 1 18272651272538839915
528886 8 18339355267040912883
53812653 166 18410852118706928674
63268167 104 18341052900040738451

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.99
1.74
0.68
0.59
0.21
0
0.13
0.18
-0.14
-0.06
0.12
0
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.246

>  <PUBCHEM_SHAPE_VOLUME>
130.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
