61402
  -OEChem-10261500153D

 31 31  0     0  0  0  0  0  0999 V2000
    0.3803   -0.4238   -0.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -1.5184   -1.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6159   -0.3587    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    0.8418    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -0.2850   -0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -0.8229   -0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6047   -0.8463   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9242   -1.3067    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    1.4535    1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945    1.7095   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025   -1.0464    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    0.9696   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874   -0.5466    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    1.4693   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527    0.7112    0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574   -1.9179   -1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   -0.4374   -1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322   -2.3426    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944   -1.0841    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745   -1.2613    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    0.8906    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    1.5125    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    2.4662    1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    2.6742   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    1.2821   -1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106    1.8956   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481   -2.0264    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943    1.5695   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -1.1365    1.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951    2.4490   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751    1.1005    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61402

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
5
11
15
10
4
26
21
14
24
29
30
7
23
33
9
3
12
8
18
32
2
6
17
20
19
16
31
25
27
28
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
27 0.15
28 0.15
29 0.15
3 -0.12
30 0.15
31 0.15
4 -0.28
5 -0.14
6 0.42
7 0.71
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
3 4 9 10 hydrophobe
6 5 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000EFDA00000001

> <PUBCHEM_MMFF94_ENERGY>
35.0118

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17458631167409096152
10498660 4 17203607116121231025
11543360 7 12319444515649715219
12251169 10 18040433312756017062
12363563 72 12612748012603112262
13533116 47 17822004251816397467
13705890 14 9655574123768960546
14123260 362 16630528444742333929
14289901 80 18041279954015829081
14341114 328 18041283269646516704
15239191 94 12324248243386531113
15342168 16 17775290465117434361
18186145 218 18334861575866274855
19050596 39 17894912970321145137
19862831 5 14692575420121971923
200 152 13334733557423333505
20233049 118 18131347536033187976
20361792 2 13479135691979788479
21065199 12 18113334189421012505
21501925 9 13767924654318780718
22169311 14 17968373442454123915
2255824 54 12901847007505045606
22646028 28 12468630625514667368
231179 274 18060702805735870632
23402655 69 13110976330920986602
23403322 49 10665219350370964329
23559900 14 18190474778543751631
251288 83 16009030639587556116
27216 239 18341893021978064281
3082319 5 12247680478294539193
42 15 17386005031322861331
4921388 177 13758066442012979941
5374978 207 17748832925418647061
6049 1 18266754492873698311
7097593 13 18040985229202543578
90316 7 17095527236830989109
9882013 296 18334580195647727087

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
9.07
1.71
1.32
2
0.32
0.04
2.81
-3.5
-0.76
0.02
-0.68
-0.26
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.583

> <PUBCHEM_SHAPE_VOLUME>
173.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
