13918681
  -OEChem-06062401463D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.3101   -0.3305   -1.4026 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    0.0081    0.4184 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2077   -1.2757    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -1.1867    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    0.0006   -0.0510 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3157    0.0228   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    1.2519    0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1317    1.2450   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2858    0.2682    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    1.2522    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -1.2560   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    0.0113    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -2.1405    0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136   -1.4731   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -2.1259    0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227   -1.0868    1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    0.0714   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    2.2207    0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6258    2.1884   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1050    0.5619    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8667    1.0607    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -0.6243    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    1.3649    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552    1.1710   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    2.1755   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -1.4350    1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -1.1905   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313   -2.1343   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   -0.4275   -1.9110 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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  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  8  1  0  0  0  0
  5  9  1  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  2  0  0  0  0
  7 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>
13918681

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
6
2
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
18 0.15
19 0.15
2 0.14
29 0.4
5 0.42
7 -0.29
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00D461D900000003

> <PUBCHEM_MMFF94_ENERGY>
19.441

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 12895069587597598403
12032990 46 18334869306992141099
12524768 44 18409165541095367264
12716758 59 18113899355567132418
12897270 3 18334857203784616444
12932764 1 17489586787770700904
13024252 1 12685096990334078041
13897977 150 18338233902814960408
14325111 11 18409732854514132232
15775835 57 18059859484369649676
16945 1 18260543420312883474
17844478 74 17822302274995773697
18186145 218 18261111850702583836
20201158 50 18412263926371427062
21293036 1 18261663874422779951
23235685 24 18407759244222290089
23552423 10 18259706709460695098
2748010 2 18192152817812718234
3248919 1 18410005563742030216
369184 2 18411139138433651352
5084963 1 18270957947375310144
528886 8 18411701006113356075
6333449 129 18266739267325351354
7364860 26 18342459227790976378

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.01
1.49
0.85
1
0
-0.15
0.13
0
0.58
0.08
-0.44
-0.06
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.608

> <PUBCHEM_SHAPE_VOLUME>
132.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$