11744854
  -OEChem-12171809323D

 29 30  0     1  0  0  0  0  0999 V2000
    2.8500    0.5519    0.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777    0.4287    0.0101 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5132    0.2693    0.8966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1268    1.6257    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.1764    0.0463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2715    0.0963   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -0.1040    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616    0.1791   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -1.6709    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    0.4445   -0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296   -1.6443    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -0.2172    1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    2.0222    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    2.3868    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966    0.8012   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.9125   -1.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780    0.1994    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -0.4765   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5765    1.2017   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -1.9823   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -1.9061    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794   -2.2774   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884    0.1164   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181    0.1042    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543    1.5397   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980   -2.0470   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9558   -2.0056    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934   -2.0711    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    0.3004   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11744854

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
12 0.1
13 0.1
14 0.1
2 -0.19
29 0.4
3 -0.19
4 -0.2
5 0.38
6 0.09
7 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00B3365600000002

> <PUBCHEM_MMFF94_ENERGY>
30.5326

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17060340733952807989
10857977 72 18059854012423039714
12423570 1 15381537326069644876
13024252 1 13625527844098319994
14128692 85 17968386748220654318
14993402 34 16845566556283535477
16945 1 18334020488099345109
20653091 64 17914909852978375851
20711985 344 17627820546257685824
21922407 69 18118152253827350892
23235687 12 17458062694043303719
23552423 10 17967540064201164723
29004967 10 18272091620977851200
369184 2 18342173323906437577
5084963 1 17823145518524958658
528886 8 16515401876242737017

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.67
1.44
1.16
0.95
0.42
-0.36
0.53
0.07
0.02
0.34
-0.16
-0.16
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.887

> <PUBCHEM_SHAPE_VOLUME>
132.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$