11855994
 OpenBabel05082101313D

 42 42  0  0  1  0  0  0  0  0999 V2000
   -0.3759    1.8616   -1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    0.7926   -0.2063 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1457    0.2270    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    1.1206   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4844   -1.2025    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0836    2.4616   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -1.9782   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    1.3339    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570    2.3504    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591   -0.6106   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   -1.9890    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004    1.8292   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0882   -2.6828   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0764    0.8237    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -1.7333    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -2.6042    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    1.4704   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    0.6781    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.1819    1.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    0.6086   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    1.3195   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.7625    1.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -1.1732   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    3.1078   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8197    2.9598    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2816    0.5739    1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9753    2.1966    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -3.0112   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -1.5608   -1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    3.3445    1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8685    1.7068    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5476   -0.5525   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7329   -0.9642    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -2.4876    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -3.7390   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2038   -2.2466   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515    1.8554    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8888    0.3989   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132    0.2680    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438   -1.8593    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4864   -3.3493    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  6  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  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
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 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
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 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11855994

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
12 0.45
13 0.14
15 -0.29
16 -0.29
41 0.15
42 0.15
8 0.06
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00B4E87A00000001

>  <PUBCHEM_MMFF94_ENERGY>
13.6509

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17905615749950479212
10616163 171 18121503715381547424
10708813 3 17625276212264249993
10730089 88 17770529464042801766
10967382 1 18339080371980668250
11132069 177 18339914940029317410
12553582 1 18411417285132928732
12596599 1 17774729649340844183
13140716 1 18409447015961516362
13897977 150 18410289233331042951
14178342 30 18122617524924323377
1420 336 18410292557630728266
14251705 54 18047756193357140538
14251711 518 17834948677091623839
14251717 144 18411415073240264213
14251740 79 17110198308080014316
14251745 187 18340759429462982882
15196674 1 18411136956748721906
18219364 16 18187920647539657767
19107657 46 18338234976514501924
20645477 70 18334287674078973845
20905425 154 17980488080649462318
21249577 28 18337390573122419058
21249577 43 18338797814561390258
2334 1 18266178529016427754
2748010 2 18265330784050195750
2897 32 17832704956200722846
44154327 71 18337398144854317326
8199 65 18338517426501334944

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.78
3.69
0.91
0.62
0.77
-0.08
-0.17
0.53
-0.68
0.03
0.08
-0.18
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
615.696

>  <PUBCHEM_SHAPE_VOLUME>
196.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
