10363
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -2.0449   -1.9819   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    0.4146    0.1282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2351    1.3937    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2155    1.4663    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    0.1047    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219    0.0568    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -0.9437    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.0065    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533    0.9100   -1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980   -1.3786    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628    0.9647   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    0.2811    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    1.0702    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6823    2.3946    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7905    2.0154    1.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    2.0439   -0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7088    0.4108    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776   -2.0042   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    0.9974   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122    0.2123   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442    1.8884   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930   -1.8041   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4830   -2.0388    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8952   -1.4011    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450    2.0194   -0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    0.7088   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    0.8731   -0.9539 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  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 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>
10363

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
4
3
9
1
7
8
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
18 0.15
2 0.06
4 0.14
5 -0.28
6 0.14
7 0.49
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 6 10 11 hydrophobe
6 2 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
0000287B00000004

>  <PUBCHEM_MMFF94_ENERGY>
15.9457

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18265329688991823655
12716758 59 18410565159025371587
12897270 3 18341899623126617668
12932764 1 17749395832221805474
13024252 1 15574724581571272793
14128692 85 18196098969255455493
15310529 11 17458346333815478273
15775835 57 18114190734775474412
161256 15 17908135830511645155
16945 1 18342739593853903960
17844478 74 17895771676355062169
18619055 16 18336261262964044668
20653085 51 17676770864140127261
21040471 1 18198346156295377064
22802520 49 17773620255225129886
23235685 24 18342455890084611209
23419403 2 14014963726064915217
23552423 10 18334297561072362962
23559900 14 18271801282238505674
2748010 2 18126555958405313865
29004967 10 13542169568350033096
3248919 1 18272650108797835902
369184 2 16950286204060158256
5084963 1 18259704497188371898
63268167 104 18260833674498406016
8030462 33 18202563956251527740

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.2
1.78
0.95
1.9
0.41
0.17
0.16
1
-0.33
-0.08
-0.26
-0.35
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
439.101

>  <PUBCHEM_SHAPE_VOLUME>
131.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
