6537739
 OpenBabel05082101313D

 43 43  0  0  0  0  0  0  0  0999 V2000
    2.1038    0.0819   -0.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    1.7380    0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7316    0.6465   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935    1.8255    0.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -0.6191    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1207    3.1242    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524   -1.8513   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    3.0176   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212   -2.2861   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448    2.4202    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8453   -2.6531    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5323    2.2261   -0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4047   -3.1569   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    1.3488   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1676   -2.0864    0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -2.8995   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -0.8766    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7686    0.4551   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459    0.8987   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    1.5592    1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5614    2.0163    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1930   -0.4458    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5380   -0.8202    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581    3.8745    1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    3.5103   -0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9708   -1.6611   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6570   -2.6894    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    4.0202   -0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    2.4228   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467   -1.5057   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -3.1586   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730    1.4585    0.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    3.0729    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2298   -3.4422    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267   -1.7803    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9817    3.1938   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295    1.7606   -1.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -3.8155   -1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409   -1.7556    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -2.7366    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4553   -3.3600   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676   -0.4304    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -1.1590   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6537739

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 0.14
12 0.06
13 -0.29
14 0.66
15 0.14
16 -0.29
17 0.28
2 -0.57
38 0.15
41 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0063C20B00000001

>  <PUBCHEM_MMFF94_ENERGY>
10.2249

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18409733923929437865
1100329 8 17690280834198870039
12038231 1 18266178327247936375
12156800 1 12954804671339329351
12539773 59 17559126586470959027
12553582 1 18194403514031045297
12838862 33 18123450929226621909
13122387 1 18194402182422131615
13402501 40 16825590285532703775
14081887 123 18128239280822289168
14114207 22 15603898108274946739
1420 336 18192713345499614715
14251705 54 17761218708619193321
14251757 17 17628670512280933302
14251757 5 17760111883353293844
14765038 42 17766306505535580921
14931854 50 17473544032600335231
15006816 218 17258496643803965173
15635459 17 16825306615833077045
19591789 44 18410297969874732932
19734167 9 17840278065901860074
19930381 70 17761774366093179547
20621476 13 16968008944405085269
20621476 7 18338808831632377275
20645477 70 17901103018938677901
21141583 151 17693105466654232180
22113638 7 17979065312666098831
238 59 16174228567925735629
3524813 1 17479721733286760987
44154327 71 18411425050518156971
5282274 181 18051698745722473457
58250162 1 17907565183961129016
59345606 82 17474387976699993771

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.7
5.26
0.9
0.03
0.28
-0.03
-0.54
-1.18
-0.15
1.02
-0.06
0.08
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
642.123

>  <PUBCHEM_SHAPE_VOLUME>
205.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
