6438191
 OpenBabel05082101313D

 44 44  0  0  1  0  0  0  0  0999 V2000
   -2.2276   -1.6610    1.9083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503   -0.2757    0.1243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0406    1.0375   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0131    1.9846   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -1.2845   -0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    2.7520   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -0.9944    0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    1.4112   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -2.0890   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075    0.5099    0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245    2.5049    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -2.1938    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -1.4130   -2.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -0.7608    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693    3.9077    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -1.9234    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246   -0.8570    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630   -0.6553   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -0.0033    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592    1.5700    0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8100    0.8456   -1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577    2.7216   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968    1.4418   -1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    0.8106   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427    1.8717   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -2.7898   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    0.2813    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    1.0492    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262    3.1541    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -3.2214    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -1.5710    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7286   -1.8428   -2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -2.0785   -2.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -0.4521   -2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    3.5523    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585    4.6045   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004    4.4745    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9831   -2.7780   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    0.1003    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251   -0.9640   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -1.6525    0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -1.6023   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -0.3643    0.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    0.0960   -0.9514 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  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  1  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
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 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6438191

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.14
11 -0.29
12 0.28
13 0.14
14 -0.28
15 0.14
16 -0.29
17 0.06
18 0.14
2 0.2
26 0.15
29 0.15
38 0.15
4 0.14
5 -0.28
6 -0.28
7 0.45
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_CONFORMER_ID>
00623D2F00000003

>  <PUBCHEM_MMFF94_ENERGY>
28.752

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18340489941903564196
10616163 171 18267022743967961396
11221954 11 17621600510247499508
11578080 2 17344031239679042249
12011746 2 18335140886401209447
12553582 1 18340200920774998108
12596599 1 17632299037896374678
12633257 1 18186809101250144619
13140716 1 18410570686833352640
14251711 518 18339343185551402622
16945 1 17834951245424025084
18219364 16 17684637015132883430
20600515 1 17750538250620744215
21041028 32 18410300211293929296
21524375 3 17330539961138181021
2334 1 18266167508399676980
23419403 2 17968926626327362263
2748010 2 18338219549076585156
31174 14 17974295622661427619
6992083 37 18060140993611452134
81228 2 17755606870518008915

>  <PUBCHEM_SHAPE_MULTIPOLES>
364.56
5.49
3.87
1.32
3.38
3.71
-0.22
-2.47
0.87
-0.74
0.23
-0.99
-0.65
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
717.616

>  <PUBCHEM_SHAPE_VOLUME>
217.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
