19041
  -OEChem-12282219343D

 29 28  0     0  0  0  0  0  0999 V2000
    1.6686   -0.0141   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -0.0213   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966    0.0484    0.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2871   -0.0113    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985    1.3196    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -1.1670    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -0.1162   -1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338   -1.2698   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    1.2316   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0521    0.8138   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501   -0.9374   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    0.9664    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991   -0.7897    1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776   -0.0103    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786    2.1759    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252    1.4014    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    1.4171    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -1.0579    1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250   -2.1313    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1180   -1.2101    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028    0.7076   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3229   -1.0545   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932   -0.0833   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861   -2.1686    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -1.2613   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7199   -1.3537   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    1.2344   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    1.2750   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3596    2.1475    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19041

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 4 8 9 hydrophobe
4 1 2 3 4 hydrophobe
4 1 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00004A6100000001

> <PUBCHEM_MMFF94_ENERGY>
17.2745

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.328

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16916779734234343715
12897270 3 18341896311569526509
12932741 1 18131634486649731717
12932764 1 18409453583050680361
14390081 3 18334856134290533793
15310529 11 18041007232367194131
15775835 57 18334581217665320733
170605 34 18057320789631479592
19973954 147 18272090508708370297
20711985 344 17272024055476951880
21040471 1 17894918468116667506
21524375 3 17695901516514001608
23235687 12 18201999936687680441
23552423 10 18335702788313720249
3248919 1 17346877840759695185
369184 2 18410289216367373777
5084963 1 18271256004967607868
8030462 33 18113618997313547479

> <PUBCHEM_SHAPE_MULTIPOLES>
185.22
4.75
1.31
1.09
1.38
0.06
0.14
-0.05
0.66
0.22
-0.11
-0.58
-0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.812

> <PUBCHEM_SHAPE_VOLUME>
123.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$